REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLVNKAQLQ KMAYVKFRIQ EDEYVAILNA LEEYHNMSES SVVEKYLKLK DATA SEQUENCE DINNLTDNYL NTYKKSGRNK ALKKFKEYLT MEVLELKNNS LTPVEKNLHF DATA SEQUENCE IWIGGQINDT AINYINQWKD VNSDYTVKVF YDSNAFLINT LKKTIVESAT DATA SEQUENCE NNTLESFREN LNDPEFDYNK FYRKRMEIIY DKQKHFIDYY KSQIEENPEF DATA SEQUENCE IIDNIIKTYL SNEYSKDLEA LNKYIEESLN KITANNGNDI RNLEKFADED DATA SEQUENCE LVRLYNQELV ERWNLAAASD ILRISMLKED GGVYLDVDML PGIQPDLFKS DATA SEQUENCE INKPDSITNT SWEMIKLEAI MKYKEYIPGY TSKNFDMLDE EVQRSFESAL DATA SEQUENCE SSKSDKSEIF LPLDDIKVSP LEVKIAFANN SVINQALISL KDSYCSDLVI DATA SEQUENCE NQIKNRYKIL NDNLNPSINE GTDFNTTMKI FSDKLASISN EDNMMFMIKI DATA SEQUENCE TNYLKVGFAP DVRSTINLSG PGVYTGAYQD LLMFKDNSTN IHLLEPELRN DATA SEQUENCE FEFPKTKISQ LTEQEITSLW SFNQARAKSQ FEEYKKGYFE GA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.634 120.320 118.700 -0.022 0.000 2.529 2 N HA 0.460 5.203 4.740 0.005 0.000 0.278 2 N C -0.927 174.602 175.510 0.031 0.000 1.146 2 N CA -0.273 52.792 53.050 0.026 0.000 0.980 2 N CB 1.055 39.557 38.487 0.025 0.000 1.124 2 N HN 0.135 nan 8.380 nan 0.000 0.458 3 L N 2.692 124.003 121.223 0.146 0.000 2.410 3 L HA 0.203 4.546 4.340 0.005 0.000 0.273 3 L C 0.247 177.277 176.870 0.267 0.000 1.144 3 L CA 0.043 55.010 54.840 0.211 0.000 0.863 3 L CB 0.572 42.778 42.059 0.245 0.000 1.140 3 L HN 0.273 nan 8.230 nan 0.000 0.463 4 V N 6.114 126.148 119.914 0.200 0.000 3.061 4 V HA -0.046 4.077 4.120 0.005 0.000 0.306 4 V C 0.560 176.754 176.094 0.168 0.000 1.118 4 V CA -0.072 62.314 62.300 0.142 0.000 1.231 4 V CB 0.414 32.337 31.823 0.167 0.000 0.956 4 V HN 1.013 nan 8.190 nan 0.000 0.499 5 N N 3.594 122.291 118.700 -0.005 0.000 2.347 5 N HA 0.172 4.916 4.740 0.005 0.000 0.253 5 N C 0.854 176.359 175.510 -0.007 0.000 1.274 5 N CA -0.149 52.849 53.050 -0.087 0.000 0.941 5 N CB 0.257 38.669 38.487 -0.125 0.000 1.200 5 N HN 0.689 nan 8.380 nan 0.000 0.514 6 K N 0.400 120.794 120.400 -0.009 0.000 2.020 6 K HA -0.182 4.141 4.320 0.005 0.000 0.212 6 K C 1.552 178.112 176.600 -0.065 0.000 1.050 6 K CA 1.807 58.067 56.287 -0.044 0.000 0.929 6 K CB -0.346 32.133 32.500 -0.035 0.000 0.714 6 K HN 0.545 nan 8.250 nan 0.000 0.443 7 A N 0.883 123.671 122.820 -0.052 0.000 1.902 7 A HA -0.197 4.126 4.320 0.005 0.000 0.217 7 A C 2.074 179.636 177.584 -0.036 0.000 1.181 7 A CA 1.608 53.619 52.037 -0.044 0.000 0.623 7 A CB -0.540 18.433 19.000 -0.044 0.000 0.818 7 A HN 0.545 nan 8.150 nan 0.000 0.443 8 Q N -1.096 118.682 119.800 -0.037 0.000 2.050 8 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 8 Q C 2.114 178.109 176.000 -0.008 0.000 0.980 8 Q CA 1.462 57.252 55.803 -0.021 0.000 0.840 8 Q CB -0.372 28.357 28.738 -0.016 0.000 0.898 8 Q HN 0.580 nan 8.270 nan 0.000 0.424 9 L N 1.117 122.320 121.223 -0.034 0.000 2.079 9 L HA -0.232 4.111 4.340 0.005 0.000 0.210 9 L C 2.142 178.995 176.870 -0.028 0.000 1.081 9 L CA 1.807 56.597 54.840 -0.083 0.000 0.752 9 L CB -0.399 41.492 42.059 -0.280 0.000 0.896 9 L HN 0.191 nan 8.230 nan 0.000 0.433 10 Q N -0.738 119.059 119.800 -0.006 0.000 2.135 10 Q HA -0.219 4.125 4.340 0.005 0.000 0.204 10 Q C 2.103 178.165 176.000 0.103 0.000 0.981 10 Q CA 1.511 57.365 55.803 0.086 0.000 0.856 10 Q CB -0.087 28.682 28.738 0.053 0.000 0.902 10 Q HN 0.482 nan 8.270 nan 0.000 0.425 11 K N 0.441 120.862 120.400 0.035 0.000 2.002 11 K HA -0.121 4.202 4.320 0.005 0.000 0.209 11 K C 2.029 178.659 176.600 0.050 0.000 1.048 11 K CA 1.294 57.588 56.287 0.011 0.000 0.930 11 K CB -0.356 32.130 32.500 -0.024 0.000 0.714 11 K HN 0.291 nan 8.250 nan 0.000 0.438 12 M N 0.299 119.925 119.600 0.044 0.000 2.082 12 M HA -0.186 4.298 4.480 0.005 0.000 0.258 12 M C 2.034 178.353 176.300 0.032 0.000 1.069 12 M CA 2.112 57.440 55.300 0.047 0.000 1.102 12 M CB -0.305 32.330 32.600 0.058 0.000 1.336 12 M HN 0.131 nan 8.290 nan 0.000 0.404 13 A N -1.596 121.236 122.820 0.020 0.000 2.345 13 A HA 0.063 4.386 4.320 0.005 0.000 0.225 13 A C 0.223 177.754 177.584 -0.089 0.000 1.243 13 A CA -0.445 51.548 52.037 -0.074 0.000 0.875 13 A CB -0.542 18.366 19.000 -0.153 0.000 0.929 13 A HN 0.455 nan 8.150 nan 0.000 0.502 14 Y N 0.730 120.976 120.300 -0.091 0.000 2.721 14 Y HA 0.278 4.831 4.550 0.005 0.000 0.329 14 Y C -0.402 175.428 175.900 -0.118 0.000 1.211 14 Y CA 0.659 58.704 58.100 -0.091 0.000 1.512 14 Y CB 0.400 38.821 38.460 -0.065 0.000 1.249 14 Y HN -0.023 nan 8.280 nan 0.000 0.549 15 V N 7.994 127.525 119.914 -0.638 0.000 2.407 15 V HA 0.180 4.303 4.120 0.005 0.000 0.291 15 V C -0.294 175.301 176.094 -0.832 0.000 1.018 15 V CA -1.537 60.449 62.300 -0.524 0.000 0.842 15 V CB 1.458 33.094 31.823 -0.313 0.000 0.996 15 V HN 0.672 nan 8.190 nan 0.000 0.426 16 K N 4.120 124.109 120.400 -0.684 0.000 2.466 16 K HA 0.045 4.369 4.320 0.005 0.000 0.278 16 K C 0.135 176.420 176.600 -0.524 0.000 1.048 16 K CA 0.548 56.407 56.287 -0.713 0.000 1.088 16 K CB -0.141 32.007 32.500 -0.586 0.000 0.884 16 K HN 0.545 nan 8.250 nan 0.000 0.478 17 F N -0.538 119.299 119.950 -0.187 0.000 2.748 17 F HA -0.290 4.241 4.527 0.006 0.000 0.370 17 F C 0.591 176.313 175.800 -0.130 0.000 0.620 17 F CA 0.885 58.820 58.000 -0.107 0.000 1.233 17 F CB -1.786 37.179 39.000 -0.058 0.000 1.708 17 F HN 0.651 nan 8.300 nan 0.000 0.298 18 R N 1.499 121.952 120.500 -0.079 0.000 2.438 18 R HA 0.510 4.853 4.340 0.005 0.000 0.287 18 R C 0.359 176.614 176.300 -0.075 0.000 1.077 18 R CA -0.386 55.656 56.100 -0.097 0.000 1.034 18 R CB 0.402 30.592 30.300 -0.185 0.000 0.993 18 R HN 0.225 nan 8.270 nan 0.000 0.459 19 I N 3.979 124.523 120.570 -0.044 0.000 2.710 19 I HA -0.110 4.063 4.170 0.005 0.000 0.286 19 I C 0.643 176.754 176.117 -0.010 0.000 1.181 19 I CA 0.721 62.012 61.300 -0.014 0.000 1.430 19 I CB 0.776 38.771 38.000 -0.009 0.000 1.367 19 I HN 0.460 nan 8.210 nan 0.000 0.577 20 Q N 6.121 125.952 119.800 0.052 0.000 2.348 20 Q HA 0.093 4.436 4.340 0.005 0.000 0.251 20 Q C -0.495 175.585 176.000 0.133 0.000 1.113 20 Q CA -0.296 55.595 55.803 0.146 0.000 0.902 20 Q CB 0.297 29.129 28.738 0.157 0.000 1.333 20 Q HN 0.477 nan 8.270 nan 0.000 0.457 21 E N 1.438 121.723 120.200 0.142 0.000 2.408 21 E HA -0.060 4.293 4.350 0.005 0.000 0.259 21 E C 0.378 177.099 176.600 0.202 0.000 1.110 21 E CA -0.161 56.320 56.400 0.135 0.000 0.929 21 E CB 0.614 30.341 29.700 0.046 0.000 0.971 21 E HN 0.358 nan 8.360 nan 0.000 0.438 22 D N 1.783 122.286 120.400 0.172 0.000 2.104 22 D HA -0.171 4.472 4.640 0.005 0.000 0.194 22 D C 1.316 177.727 176.300 0.184 0.000 0.994 22 D CA 1.327 55.413 54.000 0.143 0.000 0.830 22 D CB 0.039 40.905 40.800 0.109 0.000 0.959 22 D HN 0.446 nan 8.370 nan 0.000 0.452 23 E N -0.332 120.034 120.200 0.277 0.000 2.160 23 E HA -0.182 4.171 4.350 0.005 0.000 0.195 23 E C 1.834 178.685 176.600 0.419 0.000 0.991 23 E CA 0.578 57.185 56.400 0.344 0.000 0.810 23 E CB -0.259 29.698 29.700 0.428 0.000 0.742 23 E HN 0.365 nan 8.360 nan 0.000 0.466 24 Y N 0.563 121.035 120.300 0.287 0.000 2.130 24 Y HA -0.162 4.391 4.550 0.005 0.000 0.287 24 Y C 2.119 178.019 175.900 -0.000 0.000 1.124 24 Y CA 0.860 58.989 58.100 0.049 0.000 1.118 24 Y CB -0.656 37.788 38.460 -0.027 0.000 0.994 24 Y HN -0.150 nan 8.280 nan 0.000 0.497 25 V N 0.944 120.811 119.914 -0.079 0.000 2.317 25 V HA -0.410 3.713 4.120 0.005 0.000 0.251 25 V C 2.727 178.751 176.094 -0.116 0.000 1.065 25 V CA 2.099 64.299 62.300 -0.167 0.000 1.049 25 V CB -1.760 30.039 31.823 -0.041 0.000 0.651 25 V HN 0.568 nan 8.190 nan 0.000 0.450 26 A N -0.249 122.561 122.820 -0.018 0.000 1.917 26 A HA -0.239 4.084 4.320 0.005 0.000 0.219 26 A C 2.164 179.738 177.584 -0.016 0.000 1.182 26 A CA 2.312 54.352 52.037 0.005 0.000 0.633 26 A CB -0.593 18.440 19.000 0.055 0.000 0.819 26 A HN 0.550 nan 8.150 nan 0.000 0.448 27 I N -0.545 120.008 120.570 -0.029 0.000 2.179 27 I HA -0.260 3.913 4.170 0.005 0.000 0.242 27 I C 2.367 178.425 176.117 -0.099 0.000 1.088 27 I CA 1.190 62.473 61.300 -0.028 0.000 1.357 27 I CB -0.335 37.659 38.000 -0.011 0.000 1.051 27 I HN 0.295 nan 8.210 nan 0.000 0.409 28 L N 0.205 121.289 121.223 -0.231 0.000 2.027 28 L HA -0.186 4.158 4.340 0.005 0.000 0.206 28 L C 2.340 179.148 176.870 -0.104 0.000 1.074 28 L CA 1.134 55.833 54.840 -0.236 0.000 0.745 28 L CB -0.894 40.935 42.059 -0.384 0.000 0.898 28 L HN 0.263 nan 8.230 nan 0.000 0.433 29 N N 0.674 119.324 118.700 -0.085 0.000 2.036 29 N HA -0.212 4.532 4.740 0.005 0.000 0.195 29 N C 1.895 177.408 175.510 0.005 0.000 1.037 29 N CA 1.862 54.893 53.050 -0.031 0.000 0.855 29 N CB -0.474 37.998 38.487 -0.025 0.000 1.033 29 N HN 0.358 nan 8.380 nan 0.000 0.423 30 A N 0.754 123.579 122.820 0.008 0.000 1.933 30 A HA -0.071 4.252 4.320 0.005 0.000 0.218 30 A C 2.252 179.878 177.584 0.069 0.000 1.175 30 A CA 0.937 52.993 52.037 0.032 0.000 0.628 30 A CB -0.647 18.364 19.000 0.019 0.000 0.814 30 A HN 0.259 nan 8.150 nan 0.000 0.444 31 L N -0.076 121.193 121.223 0.076 0.000 2.141 31 L HA -0.096 4.247 4.340 0.005 0.000 0.209 31 L C 2.182 179.181 176.870 0.215 0.000 1.094 31 L CA 2.445 57.371 54.840 0.143 0.000 0.763 31 L CB -0.426 41.718 42.059 0.143 0.000 0.908 31 L HN 0.594 nan 8.230 nan 0.000 0.437 32 E N -0.194 120.090 120.200 0.141 0.000 2.047 32 E HA -0.257 4.096 4.350 0.005 0.000 0.191 32 E C 1.900 178.583 176.600 0.138 0.000 0.987 32 E CA 1.461 57.948 56.400 0.144 0.000 0.799 32 E CB -0.116 29.620 29.700 0.059 0.000 0.752 32 E HN 0.781 nan 8.360 nan 0.000 0.449 33 E N -0.498 119.759 120.200 0.095 0.000 2.347 33 E HA -0.208 4.146 4.350 0.005 0.000 0.196 33 E C 1.907 178.545 176.600 0.063 0.000 1.008 33 E CA 0.635 57.075 56.400 0.066 0.000 0.852 33 E CB -0.445 29.281 29.700 0.043 0.000 0.783 33 E HN 0.427 nan 8.360 nan 0.000 0.505 34 Y N 2.049 122.329 120.300 -0.034 0.000 2.200 34 Y HA -0.181 4.372 4.550 0.005 0.000 0.290 34 Y C 2.074 177.901 175.900 -0.121 0.000 1.137 34 Y CA 1.749 59.786 58.100 -0.105 0.000 1.163 34 Y CB -0.132 38.218 38.460 -0.184 0.000 0.988 34 Y HN 0.048 nan 8.280 nan 0.000 0.518 35 H N -0.159 118.899 119.070 -0.019 0.000 2.524 35 H HA 0.020 4.579 4.556 0.005 0.000 0.282 35 H C 0.144 175.399 175.328 -0.122 0.000 1.016 35 H CA 1.062 57.050 56.048 -0.102 0.000 1.270 35 H CB -0.090 29.700 29.762 0.046 0.000 1.394 35 H HN 0.382 nan 8.280 nan 0.000 0.568 36 N N 0.214 118.917 118.700 0.005 0.000 2.558 36 N HA 0.132 4.875 4.740 0.005 0.000 0.281 36 N C 0.596 176.069 175.510 -0.062 0.000 1.219 36 N CA 0.084 53.124 53.050 -0.017 0.000 0.942 36 N CB 0.512 39.005 38.487 0.011 0.000 1.241 36 N HN 0.319 nan 8.380 nan 0.000 0.511 37 M N -1.115 118.403 119.600 -0.137 0.000 2.241 37 M HA 0.117 4.600 4.480 0.005 0.000 0.374 37 M C 0.687 176.899 176.300 -0.146 0.000 0.922 37 M CA 0.137 55.353 55.300 -0.140 0.000 1.031 37 M CB 0.611 33.103 32.600 -0.180 0.000 1.864 37 M HN -0.073 nan 8.290 nan 0.000 0.636 38 S N 0.931 116.540 115.700 -0.151 0.000 2.488 38 S HA -0.155 4.319 4.470 0.005 0.000 0.246 38 S C 1.483 176.042 174.600 -0.067 0.000 0.992 38 S CA 1.276 59.402 58.200 -0.123 0.000 0.963 38 S CB -0.213 62.935 63.200 -0.086 0.000 0.754 38 S HN 0.401 nan 8.310 nan 0.000 0.519 39 E N 1.637 121.806 120.200 -0.052 0.000 2.318 39 E HA 0.139 4.492 4.350 0.005 0.000 0.193 39 E C 0.643 177.231 176.600 -0.021 0.000 0.998 39 E CA 0.029 56.412 56.400 -0.029 0.000 0.859 39 E CB -0.015 29.672 29.700 -0.021 0.000 0.812 39 E HN 0.361 nan 8.360 nan 0.000 0.492 40 S N 0.060 115.743 115.700 -0.027 0.000 2.612 40 S HA 0.150 4.624 4.470 0.005 0.000 0.253 40 S C 0.342 174.944 174.600 0.002 0.000 1.346 40 S CA -0.012 58.181 58.200 -0.010 0.000 0.976 40 S CB 0.607 63.800 63.200 -0.012 0.000 0.949 40 S HN 0.375 nan 8.310 nan 0.000 0.584 41 S N 0.087 115.797 115.700 0.017 0.000 2.603 41 S HA 0.201 4.674 4.470 0.005 0.000 0.268 41 S C 1.360 175.981 174.600 0.036 0.000 1.317 41 S CA -0.789 57.427 58.200 0.027 0.000 1.012 41 S CB 0.504 63.725 63.200 0.034 0.000 0.926 41 S HN 0.411 nan 8.310 nan 0.000 0.539 42 V N 2.123 122.060 119.914 0.037 0.000 2.287 42 V HA -0.178 3.945 4.120 0.005 0.000 0.248 42 V C 2.491 178.618 176.094 0.054 0.000 1.053 42 V CA 1.909 64.238 62.300 0.048 0.000 1.027 42 V CB -1.445 30.399 31.823 0.035 0.000 0.646 42 V HN 0.794 nan 8.190 nan 0.000 0.447 43 V N -0.211 119.721 119.914 0.030 0.000 2.332 43 V HA -0.223 3.900 4.120 0.005 0.000 0.248 43 V C 2.706 178.835 176.094 0.057 0.000 1.055 43 V CA 2.015 64.313 62.300 -0.003 0.000 1.038 43 V CB -0.685 31.163 31.823 0.042 0.000 0.651 43 V HN 0.536 nan 8.190 nan 0.000 0.450 44 E N 0.143 120.384 120.200 0.067 0.000 2.153 44 E HA -0.185 4.168 4.350 0.005 0.000 0.194 44 E C 2.263 178.916 176.600 0.088 0.000 0.988 44 E CA 1.009 57.451 56.400 0.071 0.000 0.811 44 E CB -0.184 29.547 29.700 0.052 0.000 0.746 44 E HN 0.590 nan 8.360 nan 0.000 0.466 45 K N -0.230 120.235 120.400 0.109 0.000 2.155 45 K HA -0.139 4.184 4.320 0.005 0.000 0.203 45 K C 2.125 178.865 176.600 0.233 0.000 1.052 45 K CA 0.768 57.166 56.287 0.184 0.000 0.948 45 K CB -0.174 32.423 32.500 0.163 0.000 0.728 45 K HN 0.127 nan 8.250 nan 0.000 0.448 46 Y N 1.676 121.997 120.300 0.036 0.000 2.220 46 Y HA -0.113 4.440 4.550 0.005 0.000 0.291 46 Y C 1.759 177.670 175.900 0.017 0.000 1.129 46 Y CA 1.141 59.237 58.100 -0.006 0.000 1.161 46 Y CB -0.198 38.150 38.460 -0.187 0.000 0.997 46 Y HN -0.106 nan 8.280 nan 0.000 0.522 47 L N 0.292 121.491 121.223 -0.040 0.000 2.083 47 L HA -0.210 4.133 4.340 0.005 0.000 0.209 47 L C 2.449 179.260 176.870 -0.099 0.000 1.083 47 L CA 1.692 56.487 54.840 -0.076 0.000 0.752 47 L CB -0.568 41.526 42.059 0.058 0.000 0.899 47 L HN 0.133 nan 8.230 nan 0.000 0.433 48 K N 0.985 121.366 120.400 -0.032 0.000 2.057 48 K HA -0.143 4.181 4.320 0.005 0.000 0.207 48 K C 1.939 178.452 176.600 -0.145 0.000 1.049 48 K CA 1.528 57.805 56.287 -0.016 0.000 0.931 48 K CB -0.427 32.150 32.500 0.128 0.000 0.714 48 K HN 0.178 nan 8.250 nan 0.000 0.440 49 L N 0.470 121.549 121.223 -0.240 0.000 2.083 49 L HA -0.155 4.188 4.340 0.005 0.000 0.209 49 L C 2.592 179.099 176.870 -0.606 0.000 1.083 49 L CA 1.623 56.205 54.840 -0.429 0.000 0.752 49 L CB -0.457 41.422 42.059 -0.299 0.000 0.899 49 L HN 0.231 nan 8.230 nan 0.000 0.433 50 K N 0.096 120.216 120.400 -0.467 0.000 2.057 50 K HA -0.198 4.125 4.320 0.005 0.000 0.207 50 K C 1.656 178.079 176.600 -0.295 0.000 1.049 50 K CA 1.671 57.732 56.287 -0.377 0.000 0.931 50 K CB 0.044 32.440 32.500 -0.173 0.000 0.714 50 K HN 0.214 nan 8.250 nan 0.000 0.440 51 D N 0.695 120.975 120.400 -0.201 0.000 2.144 51 D HA -0.131 4.512 4.640 0.005 0.000 0.200 51 D C 1.870 178.079 176.300 -0.150 0.000 0.978 51 D CA 1.028 54.953 54.000 -0.126 0.000 0.833 51 D CB -0.070 40.690 40.800 -0.066 0.000 0.961 51 D HN 0.286 nan 8.370 nan 0.000 0.470 52 I N 0.659 121.101 120.570 -0.213 0.000 2.226 52 I HA -0.271 3.902 4.170 0.005 0.000 0.245 52 I C 2.047 178.022 176.117 -0.238 0.000 1.100 52 I CA 0.916 62.110 61.300 -0.177 0.000 1.374 52 I CB -0.204 37.680 38.000 -0.193 0.000 1.057 52 I HN -0.046 nan 8.210 nan 0.000 0.413 53 N N 0.917 119.325 118.700 -0.487 0.000 2.309 53 N HA -0.159 4.584 4.740 0.005 0.000 0.182 53 N C 1.562 176.939 175.510 -0.222 0.000 1.018 53 N CA 1.069 53.822 53.050 -0.495 0.000 0.876 53 N CB 0.028 37.928 38.487 -0.977 0.000 0.972 53 N HN 0.210 nan 8.380 nan 0.000 0.434 54 N N -0.109 118.492 118.700 -0.164 0.000 2.300 54 N HA 0.021 4.764 4.740 0.005 0.000 0.179 54 N C 1.406 176.912 175.510 -0.007 0.000 1.016 54 N CA 0.499 53.514 53.050 -0.059 0.000 0.876 54 N CB -0.063 38.399 38.487 -0.042 0.000 0.979 54 N HN 0.318 nan 8.380 nan 0.000 0.432 55 L N 0.454 121.676 121.223 -0.001 0.000 2.156 55 L HA -0.062 4.281 4.340 0.005 0.000 0.208 55 L C 2.037 178.978 176.870 0.120 0.000 1.095 55 L CA 0.888 55.764 54.840 0.059 0.000 0.770 55 L CB -0.550 41.541 42.059 0.053 0.000 0.914 55 L HN 0.101 nan 8.230 nan 0.000 0.439 56 T N -0.307 114.306 114.554 0.098 0.000 2.732 56 T HA -0.141 4.212 4.350 0.005 0.000 0.261 56 T C 1.335 176.139 174.700 0.174 0.000 1.040 56 T CA 1.639 63.833 62.100 0.157 0.000 1.145 56 T CB -0.322 68.633 68.868 0.145 0.000 0.866 56 T HN 0.506 nan 8.240 nan 0.000 0.427 57 D N 1.017 121.477 120.400 0.099 0.000 2.317 57 D HA -0.028 4.615 4.640 0.005 0.000 0.211 57 D C 1.713 178.070 176.300 0.094 0.000 0.966 57 D CA 0.289 54.349 54.000 0.099 0.000 0.876 57 D CB -0.648 40.186 40.800 0.056 0.000 0.927 57 D HN 0.250 nan 8.370 nan 0.000 0.519 58 N N 0.121 118.877 118.700 0.093 0.000 2.069 58 N HA -0.276 4.467 4.740 0.005 0.000 0.191 58 N C 1.621 177.189 175.510 0.097 0.000 1.031 58 N CA 1.250 54.343 53.050 0.070 0.000 0.852 58 N CB -0.600 37.927 38.487 0.066 0.000 1.018 58 N HN 0.350 nan 8.380 nan 0.000 0.423 59 Y N 0.759 121.117 120.300 0.097 0.000 2.114 59 Y HA -0.197 4.357 4.550 0.005 0.000 0.282 59 Y C 2.006 178.009 175.900 0.172 0.000 1.165 59 Y CA 1.861 60.073 58.100 0.187 0.000 1.148 59 Y CB -0.289 38.297 38.460 0.210 0.000 0.972 59 Y HN 0.126 nan 8.280 nan 0.000 0.504 60 L N 0.007 121.433 121.223 0.339 0.000 2.027 60 L HA -0.237 4.106 4.340 0.005 0.000 0.206 60 L C 2.340 179.238 176.870 0.046 0.000 1.074 60 L CA 1.681 56.655 54.840 0.223 0.000 0.745 60 L CB -0.843 41.326 42.059 0.183 0.000 0.898 60 L HN 0.277 nan 8.230 nan 0.000 0.433 61 N N -0.317 118.388 118.700 0.009 0.000 2.205 61 N HA -0.163 4.580 4.740 0.005 0.000 0.186 61 N C 1.630 177.049 175.510 -0.151 0.000 1.015 61 N CA 1.918 54.937 53.050 -0.052 0.000 0.862 61 N CB -0.035 38.429 38.487 -0.038 0.000 0.986 61 N HN 0.196 nan 8.380 nan 0.000 0.429 62 T N -1.213 113.182 114.554 -0.265 0.000 2.809 62 T HA -0.018 4.335 4.350 0.005 0.000 0.260 62 T C -0.039 174.218 174.700 -0.738 0.000 1.039 62 T CA 1.075 62.836 62.100 -0.565 0.000 1.141 62 T CB -0.236 68.160 68.868 -0.787 0.000 0.869 62 T HN 0.228 nan 8.240 nan 0.000 0.437 63 Y N 1.605 121.715 120.300 -0.318 0.000 2.960 63 Y HA 0.437 4.990 4.550 0.005 0.000 0.343 63 Y C 1.103 176.928 175.900 -0.125 0.000 1.106 63 Y CA -0.967 56.977 58.100 -0.261 0.000 1.221 63 Y CB 0.200 38.406 38.460 -0.422 0.000 1.232 63 Y HN -0.015 nan 8.280 nan 0.000 0.577 64 K N 0.716 121.115 120.400 -0.002 0.000 2.360 64 K HA -0.087 4.236 4.320 0.005 0.000 0.201 64 K C 0.962 177.587 176.600 0.040 0.000 1.046 64 K CA 1.154 57.452 56.287 0.018 0.000 0.945 64 K CB 0.164 32.658 32.500 -0.010 0.000 0.750 64 K HN 0.453 nan 8.250 nan 0.000 0.464 65 K N 0.271 120.700 120.400 0.049 0.000 2.413 65 K HA 0.102 4.425 4.320 0.005 0.000 0.204 65 K C 0.036 176.666 176.600 0.050 0.000 1.041 65 K CA -0.159 56.154 56.287 0.042 0.000 1.082 65 K CB 1.186 33.702 32.500 0.027 0.000 0.871 65 K HN -0.095 nan 8.250 nan 0.000 0.535 66 S N 0.431 116.181 115.700 0.084 0.000 2.549 66 S HA 0.060 4.533 4.470 0.005 0.000 0.286 66 S C 1.275 175.899 174.600 0.040 0.000 1.314 66 S CA -0.204 58.035 58.200 0.066 0.000 1.062 66 S CB 0.787 64.070 63.200 0.139 0.000 0.865 66 S HN 0.451 nan 8.310 nan 0.000 0.498 67 G N 4.126 112.919 108.800 -0.012 0.000 2.882 67 G HA2 -0.022 3.941 3.960 0.005 0.000 0.206 67 G HA3 -0.022 3.941 3.960 0.005 0.000 0.206 67 G C 1.290 176.155 174.900 -0.058 0.000 1.155 67 G CA -0.163 44.917 45.100 -0.032 0.000 0.800 67 G HN 0.771 nan 8.290 nan 0.000 0.524 68 R N -0.165 120.297 120.500 -0.063 0.000 2.223 68 R HA 0.052 4.395 4.340 0.005 0.000 0.198 68 R C 1.781 178.038 176.300 -0.070 0.000 0.984 68 R CA 0.128 56.142 56.100 -0.142 0.000 1.018 68 R CB -0.084 30.016 30.300 -0.334 0.000 0.945 68 R HN 0.174 nan 8.270 nan 0.000 0.479 69 N N 1.837 120.555 118.700 0.030 0.000 2.061 69 N HA -0.212 4.531 4.740 0.005 0.000 0.193 69 N C 1.547 177.073 175.510 0.027 0.000 1.030 69 N CA 1.273 54.363 53.050 0.068 0.000 0.856 69 N CB -0.199 38.349 38.487 0.102 0.000 1.023 69 N HN 0.212 nan 8.380 nan 0.000 0.424 70 K N 0.707 121.114 120.400 0.011 0.000 2.020 70 K HA -0.115 4.208 4.320 0.005 0.000 0.212 70 K C 1.927 178.525 176.600 -0.004 0.000 1.050 70 K CA 1.634 57.923 56.287 0.004 0.000 0.929 70 K CB -0.194 32.307 32.500 0.001 0.000 0.714 70 K HN 0.157 nan 8.250 nan 0.000 0.443 71 A N 1.029 123.842 122.820 -0.011 0.000 1.933 71 A HA -0.130 4.193 4.320 0.005 0.000 0.218 71 A C 2.114 179.705 177.584 0.012 0.000 1.175 71 A CA 1.335 53.369 52.037 -0.006 0.000 0.628 71 A CB -0.515 18.476 19.000 -0.015 0.000 0.814 71 A HN 0.341 nan 8.150 nan 0.000 0.444 72 L N -0.699 120.528 121.223 0.008 0.000 2.156 72 L HA -0.134 4.210 4.340 0.005 0.000 0.208 72 L C 2.390 179.317 176.870 0.096 0.000 1.095 72 L CA 0.973 55.858 54.840 0.075 0.000 0.770 72 L CB -0.353 41.714 42.059 0.014 0.000 0.914 72 L HN 0.291 nan 8.230 nan 0.000 0.439 73 K N 0.325 120.747 120.400 0.035 0.000 2.097 73 K HA -0.208 4.115 4.320 0.005 0.000 0.206 73 K C 2.071 178.636 176.600 -0.058 0.000 1.049 73 K CA 1.150 57.437 56.287 0.001 0.000 0.933 73 K CB -0.150 32.348 32.500 -0.004 0.000 0.717 73 K HN 0.067 nan 8.250 nan 0.000 0.442 74 K N 0.728 121.073 120.400 -0.091 0.000 2.103 74 K HA -0.075 4.248 4.320 0.005 0.000 0.204 74 K C 1.851 178.182 176.600 -0.450 0.000 1.052 74 K CA 0.617 56.742 56.287 -0.269 0.000 0.945 74 K CB -0.403 31.954 32.500 -0.238 0.000 0.722 74 K HN 0.001 nan 8.250 nan 0.000 0.443 75 F N 1.805 121.560 119.950 -0.325 0.000 2.091 75 F HA -0.219 4.311 4.527 0.005 0.000 0.299 75 F C 1.491 177.211 175.800 -0.133 0.000 1.103 75 F CA 1.762 59.651 58.000 -0.186 0.000 1.228 75 F CB -0.238 38.734 39.000 -0.046 0.000 0.984 75 F HN -0.054 nan 8.300 nan 0.000 0.477 76 K N 0.041 120.297 120.400 -0.240 0.000 2.113 76 K HA -0.223 4.100 4.320 0.005 0.000 0.208 76 K C 1.995 178.508 176.600 -0.145 0.000 1.047 76 K CA 1.956 58.091 56.287 -0.254 0.000 0.928 76 K CB -0.311 32.131 32.500 -0.097 0.000 0.716 76 K HN 0.445 nan 8.250 nan 0.000 0.446 77 E N -0.444 119.661 120.200 -0.158 0.000 2.150 77 E HA -0.162 4.191 4.350 0.005 0.000 0.193 77 E C 1.728 178.345 176.600 0.029 0.000 0.985 77 E CA 0.946 57.301 56.400 -0.076 0.000 0.814 77 E CB -0.009 29.616 29.700 -0.125 0.000 0.752 77 E HN 0.327 nan 8.360 nan 0.000 0.466 78 Y N 0.613 120.904 120.300 -0.016 0.000 2.314 78 Y HA -0.099 4.454 4.550 0.005 0.000 0.293 78 Y C 2.075 177.939 175.900 -0.060 0.000 1.129 78 Y CA 0.417 58.514 58.100 -0.004 0.000 1.201 78 Y CB -0.645 37.855 38.460 0.066 0.000 0.999 78 Y HN 0.026 nan 8.280 nan 0.000 0.541 79 L N -0.823 120.367 121.223 -0.055 0.000 2.012 79 L HA -0.270 4.073 4.340 0.005 0.000 0.210 79 L C 2.317 179.324 176.870 0.228 0.000 1.073 79 L CA 1.982 56.783 54.840 -0.066 0.000 0.748 79 L CB -1.134 40.725 42.059 -0.333 0.000 0.891 79 L HN 0.172 nan 8.230 nan 0.000 0.431 80 T N -0.460 114.239 114.554 0.241 0.000 2.635 80 T HA -0.228 4.125 4.350 0.005 0.000 0.267 80 T C 1.983 176.751 174.700 0.114 0.000 1.040 80 T CA 1.402 63.599 62.100 0.162 0.000 1.156 80 T CB -0.166 68.778 68.868 0.127 0.000 0.863 80 T HN 0.122 nan 8.240 nan 0.000 0.430 81 M N 0.988 120.665 119.600 0.128 0.000 2.106 81 M HA -0.098 4.386 4.480 0.005 0.000 0.259 81 M C 2.332 178.686 176.300 0.091 0.000 1.068 81 M CA 1.488 56.852 55.300 0.107 0.000 1.100 81 M CB -1.246 31.436 32.600 0.137 0.000 1.351 81 M HN 0.221 nan 8.290 nan 0.000 0.404 82 E N 0.197 120.458 120.200 0.102 0.000 2.110 82 E HA -0.109 4.244 4.350 0.005 0.000 0.193 82 E C 1.931 178.598 176.600 0.112 0.000 0.988 82 E CA 1.066 57.521 56.400 0.092 0.000 0.804 82 E CB -0.216 29.505 29.700 0.035 0.000 0.745 82 E HN 0.272 nan 8.360 nan 0.000 0.458 83 V N 0.665 120.658 119.914 0.131 0.000 2.287 83 V HA -0.297 3.826 4.120 0.005 0.000 0.248 83 V C 2.461 178.602 176.094 0.078 0.000 1.053 83 V CA 1.978 64.365 62.300 0.144 0.000 1.027 83 V CB -0.554 31.343 31.823 0.123 0.000 0.646 83 V HN 0.331 nan 8.190 nan 0.000 0.447 84 L N -0.561 120.684 121.223 0.038 0.000 2.083 84 L HA -0.148 4.195 4.340 0.005 0.000 0.209 84 L C 2.752 179.620 176.870 -0.003 0.000 1.083 84 L CA 1.316 56.145 54.840 -0.018 0.000 0.752 84 L CB -0.650 41.383 42.059 -0.043 0.000 0.899 84 L HN 0.345 nan 8.230 nan 0.000 0.433 85 E N 0.317 120.536 120.200 0.032 0.000 2.051 85 E HA -0.201 4.153 4.350 0.005 0.000 0.192 85 E C 2.368 178.998 176.600 0.051 0.000 0.991 85 E CA 1.209 57.634 56.400 0.041 0.000 0.799 85 E CB -0.285 29.454 29.700 0.065 0.000 0.748 85 E HN 0.485 nan 8.360 nan 0.000 0.449 86 L N 0.766 122.036 121.223 0.078 0.000 2.042 86 L HA -0.207 4.136 4.340 0.005 0.000 0.210 86 L C 2.730 179.628 176.870 0.047 0.000 1.076 86 L CA 1.320 56.210 54.840 0.084 0.000 0.749 86 L CB -0.390 41.746 42.059 0.129 0.000 0.893 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 K N 0.239 120.657 120.400 0.030 0.000 1.991 87 K HA -0.197 4.126 4.320 0.005 0.000 0.212 87 K C 1.885 178.480 176.600 -0.008 0.000 1.049 87 K CA 1.823 58.114 56.287 0.005 0.000 0.932 87 K CB -0.022 32.464 32.500 -0.024 0.000 0.717 87 K HN 0.238 nan 8.250 nan 0.000 0.441 88 N N 1.134 119.821 118.700 -0.021 0.000 2.443 88 N HA -0.106 4.637 4.740 0.005 0.000 0.184 88 N C 0.431 175.937 175.510 -0.006 0.000 1.037 88 N CA 0.862 53.897 53.050 -0.025 0.000 0.896 88 N CB -0.162 38.305 38.487 -0.033 0.000 0.959 88 N HN 0.259 nan 8.380 nan 0.000 0.442 89 N N -0.749 117.956 118.700 0.008 0.000 2.238 89 N HA 0.071 4.814 4.740 0.005 0.000 0.222 89 N C 0.089 175.608 175.510 0.016 0.000 1.133 89 N CA 0.082 53.140 53.050 0.013 0.000 0.854 89 N CB 0.490 38.990 38.487 0.022 0.000 1.041 89 N HN 0.141 nan 8.380 nan 0.000 0.510 90 S N -1.144 114.565 115.700 0.015 0.000 2.846 90 S HA 0.307 4.780 4.470 0.005 0.000 0.249 90 S C 0.325 174.934 174.600 0.016 0.000 1.028 90 S CA -0.529 57.682 58.200 0.018 0.000 1.043 90 S CB -0.054 63.161 63.200 0.025 0.000 0.990 90 S HN 0.014 nan 8.310 nan 0.000 0.564 91 L N 1.934 123.162 121.223 0.010 0.000 2.483 91 L HA 0.530 4.873 4.340 0.005 0.000 0.276 91 L C 0.552 177.427 176.870 0.010 0.000 1.213 91 L CA 0.349 55.194 54.840 0.008 0.000 0.843 91 L CB 0.794 42.853 42.059 -0.000 0.000 1.107 91 L HN 0.300 nan 8.230 nan 0.000 0.487 92 T N 2.341 116.901 114.554 0.011 0.000 2.977 92 T HA 0.352 4.705 4.350 0.005 0.000 0.345 92 T C -2.878 171.828 174.700 0.010 0.000 1.562 92 T CA -1.031 61.076 62.100 0.010 0.000 1.090 92 T CB 1.990 70.866 68.868 0.013 0.000 1.383 92 T HN 0.304 nan 8.240 nan 0.000 0.484 93 P HA 0.269 nan 4.420 nan 0.000 0.271 93 P C 0.389 177.692 177.300 0.005 0.000 1.220 93 P CA -0.244 62.861 63.100 0.007 0.000 0.768 93 P CB 0.270 31.970 31.700 0.001 0.000 0.848 94 V N 1.237 121.161 119.914 0.017 0.000 3.178 94 V HA 0.016 4.139 4.120 0.005 0.000 0.306 94 V C 0.623 176.711 176.094 -0.009 0.000 1.107 94 V CA -0.393 61.919 62.300 0.019 0.000 1.195 94 V CB -0.799 31.052 31.823 0.045 0.000 0.993 94 V HN 0.375 nan 8.190 nan 0.000 0.493 95 E N 1.806 122.001 120.200 -0.008 0.000 2.452 95 E HA 0.088 4.441 4.350 0.005 0.000 0.261 95 E C 0.225 176.777 176.600 -0.081 0.000 0.987 95 E CA 0.300 56.679 56.400 -0.036 0.000 0.926 95 E CB 0.125 29.826 29.700 0.001 0.000 0.934 95 E HN 0.578 nan 8.360 nan 0.000 0.452 96 K N 3.359 123.632 120.400 -0.212 0.000 3.006 96 K HA 0.136 4.459 4.320 0.005 0.000 0.262 96 K C -0.523 175.972 176.600 -0.175 0.000 1.289 96 K CA -0.192 55.773 56.287 -0.536 0.000 1.245 96 K CB -0.304 31.695 32.500 -0.836 0.000 1.614 96 K HN 0.350 nan 8.250 nan 0.000 0.322 97 N N 1.485 120.211 118.700 0.044 0.000 2.405 97 N HA 0.345 5.088 4.740 0.005 0.000 0.299 97 N C -0.875 174.712 175.510 0.127 0.000 1.075 97 N CA -0.541 52.576 53.050 0.111 0.000 0.884 97 N CB 2.096 40.627 38.487 0.072 0.000 1.194 97 N HN 0.155 nan 8.380 nan 0.000 0.491 98 L N 1.830 123.141 121.223 0.147 0.000 2.372 98 L HA 0.347 4.690 4.340 0.005 0.000 0.274 98 L C -0.686 176.241 176.870 0.095 0.000 0.988 98 L CA -0.525 54.324 54.840 0.015 0.000 0.833 98 L CB 0.954 43.041 42.059 0.047 0.000 1.236 98 L HN 0.534 nan 8.230 nan 0.000 0.410 99 H N 4.209 123.237 119.070 -0.070 0.000 2.458 99 H HA 0.520 5.079 4.556 0.005 0.000 0.330 99 H C -1.192 173.980 175.328 -0.260 0.000 1.111 99 H CA -0.595 55.492 56.048 0.065 0.000 1.245 99 H CB 1.546 31.560 29.762 0.420 0.000 1.456 99 H HN 0.341 nan 8.280 nan 0.000 0.488 100 F N 1.627 121.669 119.950 0.153 0.000 2.603 100 F HA 0.505 5.035 4.527 0.005 0.000 0.317 100 F C -0.384 175.623 175.800 0.344 0.000 1.066 100 F CA -0.824 57.239 58.000 0.106 0.000 0.941 100 F CB 1.613 40.613 39.000 0.000 0.000 1.291 100 F HN 0.274 nan 8.300 nan 0.000 0.472 101 I N 1.574 122.502 120.570 0.596 0.000 2.499 101 I HA 0.237 4.410 4.170 0.005 0.000 0.288 101 I C -1.659 174.761 176.117 0.505 0.000 1.048 101 I CA -0.506 61.102 61.300 0.514 0.000 1.062 101 I CB 2.095 40.348 38.000 0.422 0.000 1.238 101 I HN 0.509 nan 8.210 nan 0.000 0.426 102 W N 9.013 130.470 121.300 0.262 0.000 2.756 102 W HA 0.659 5.322 4.660 0.005 0.000 0.333 102 W C -1.773 174.870 176.519 0.207 0.000 1.025 102 W CA -0.609 56.860 57.345 0.206 0.000 1.246 102 W CB 1.778 31.331 29.460 0.155 0.000 1.358 102 W HN 0.386 nan 8.180 nan 0.000 0.444 103 I N 2.126 122.479 120.570 -0.361 0.000 2.865 103 I HA 0.878 5.051 4.170 0.005 0.000 0.302 103 I C 0.709 176.644 176.117 -0.303 0.000 1.140 103 I CA -0.537 60.658 61.300 -0.174 0.000 1.021 103 I CB 2.057 40.034 38.000 -0.038 0.000 1.233 103 I HN 0.620 nan 8.210 nan 0.000 0.427 104 G N 2.033 110.768 108.800 -0.108 0.000 2.175 104 G HA2 0.200 4.163 3.960 0.005 0.000 0.244 104 G HA3 0.200 4.163 3.960 0.005 0.000 0.244 104 G C 0.216 175.184 174.900 0.113 0.000 0.982 104 G CA -0.078 44.993 45.100 -0.048 0.000 0.641 104 G HN 1.874 nan 8.290 nan 0.000 0.527 105 G N -1.463 107.501 108.800 0.273 0.000 2.349 105 G HA2 0.589 4.552 3.960 0.005 0.000 0.294 105 G HA3 0.589 4.552 3.960 0.005 0.000 0.294 105 G C -0.917 174.350 174.900 0.612 0.000 1.380 105 G CA 0.227 45.626 45.100 0.497 0.000 0.811 105 G HN 0.658 nan 8.290 nan 0.000 0.519 106 Q N -0.204 119.842 119.800 0.410 0.000 2.332 106 Q HA 0.389 4.732 4.340 0.005 0.000 0.263 106 Q C 0.226 176.320 176.000 0.158 0.000 0.979 106 Q CA -0.399 55.503 55.803 0.165 0.000 0.885 106 Q CB 1.049 29.745 28.738 -0.071 0.000 1.218 106 Q HN 0.542 nan 8.270 nan 0.000 0.405 107 I N 4.136 124.673 120.570 -0.055 0.000 2.648 107 I HA -0.021 4.152 4.170 0.005 0.000 0.284 107 I C 0.188 176.073 176.117 -0.387 0.000 1.153 107 I CA 0.154 61.148 61.300 -0.509 0.000 1.426 107 I CB 0.379 38.175 38.000 -0.341 0.000 1.381 107 I HN 0.712 nan 8.210 nan 0.000 0.571 108 N N 5.235 123.620 118.700 -0.526 0.000 2.483 108 N HA 0.000 4.743 4.740 0.005 0.000 0.269 108 N C 0.283 175.639 175.510 -0.257 0.000 1.209 108 N CA -0.466 52.398 53.050 -0.310 0.000 0.969 108 N CB 1.119 39.437 38.487 -0.283 0.000 1.173 108 N HN 0.598 nan 8.380 nan 0.000 0.475 109 D N 1.254 121.560 120.400 -0.157 0.000 2.182 109 D HA -0.118 4.525 4.640 0.005 0.000 0.201 109 D C 1.385 177.632 176.300 -0.089 0.000 0.986 109 D CA 1.474 55.409 54.000 -0.107 0.000 0.847 109 D CB -0.290 40.473 40.800 -0.062 0.000 0.942 109 D HN 0.599 nan 8.370 nan 0.000 0.467 110 T N 0.722 115.209 114.554 -0.112 0.000 2.720 110 T HA -0.132 4.221 4.350 0.005 0.000 0.268 110 T C 2.067 176.661 174.700 -0.178 0.000 1.037 110 T CA 1.552 63.595 62.100 -0.095 0.000 1.144 110 T CB -0.245 68.531 68.868 -0.153 0.000 0.864 110 T HN 0.230 nan 8.240 nan 0.000 0.444 111 A N 1.167 123.817 122.820 -0.284 0.000 1.873 111 A HA 0.041 4.364 4.320 0.005 0.000 0.215 111 A C 2.313 179.802 177.584 -0.159 0.000 1.186 111 A CA 1.042 52.908 52.037 -0.285 0.000 0.616 111 A CB -0.749 18.011 19.000 -0.400 0.000 0.823 111 A HN 0.508 nan 8.150 nan 0.000 0.442 112 I N 0.027 120.500 120.570 -0.162 0.000 2.208 112 I HA -0.309 3.864 4.170 0.005 0.000 0.245 112 I C 2.177 178.257 176.117 -0.060 0.000 1.097 112 I CA 1.767 62.988 61.300 -0.132 0.000 1.363 112 I CB -0.592 37.333 38.000 -0.125 0.000 1.051 112 I HN 0.443 nan 8.210 nan 0.000 0.413 113 N N -0.288 118.421 118.700 0.014 0.000 2.188 113 N HA -0.168 4.575 4.740 0.005 0.000 0.184 113 N C 1.900 177.477 175.510 0.112 0.000 1.018 113 N CA 1.005 54.094 53.050 0.065 0.000 0.858 113 N CB -0.149 38.403 38.487 0.109 0.000 0.989 113 N HN 0.319 nan 8.380 nan 0.000 0.426 114 Y N 1.105 121.373 120.300 -0.053 0.000 2.114 114 Y HA -0.143 4.410 4.550 0.005 0.000 0.284 114 Y C 2.174 178.076 175.900 0.003 0.000 1.143 114 Y CA 0.593 58.684 58.100 -0.015 0.000 1.135 114 Y CB -0.142 38.353 38.460 0.058 0.000 0.980 114 Y HN 0.013 nan 8.280 nan 0.000 0.499 115 I N 0.326 120.926 120.570 0.052 0.000 2.151 115 I HA -0.387 3.786 4.170 0.005 0.000 0.243 115 I C 1.841 177.916 176.117 -0.071 0.000 1.080 115 I CA 1.345 62.514 61.300 -0.217 0.000 1.339 115 I CB -0.510 37.141 38.000 -0.581 0.000 1.039 115 I HN 0.305 nan 8.210 nan 0.000 0.409 116 N N 0.474 119.125 118.700 -0.081 0.000 2.205 116 N HA -0.191 4.553 4.740 0.005 0.000 0.186 116 N C 1.838 177.277 175.510 -0.117 0.000 1.015 116 N CA 1.026 54.026 53.050 -0.083 0.000 0.862 116 N CB -0.333 38.107 38.487 -0.079 0.000 0.986 116 N HN 0.401 nan 8.380 nan 0.000 0.429 117 Q N -0.260 119.429 119.800 -0.186 0.000 2.061 117 Q HA -0.130 4.213 4.340 0.005 0.000 0.204 117 Q C 2.079 177.836 176.000 -0.404 0.000 0.984 117 Q CA 1.238 56.797 55.803 -0.406 0.000 0.846 117 Q CB -0.734 27.600 28.738 -0.675 0.000 0.902 117 Q HN 0.548 nan 8.270 nan 0.000 0.421 118 W N 1.390 122.551 121.300 -0.230 0.000 2.358 118 W HA -0.106 4.557 4.660 0.005 0.000 0.303 118 W C 2.530 178.992 176.519 -0.095 0.000 1.208 118 W CA 1.093 58.354 57.345 -0.139 0.000 1.274 118 W CB -0.246 29.221 29.460 0.013 0.000 1.138 118 W HN 0.142 nan 8.180 nan 0.000 0.515 119 K N 0.452 120.935 120.400 0.139 0.000 2.009 119 K HA -0.222 4.101 4.320 0.005 0.000 0.210 119 K C 1.554 178.170 176.600 0.027 0.000 1.049 119 K CA 2.116 58.449 56.287 0.076 0.000 0.929 119 K CB -0.388 32.124 32.500 0.018 0.000 0.714 119 K HN -0.027 nan 8.250 nan 0.000 0.440 120 D N 0.060 120.436 120.400 -0.041 0.000 2.133 120 D HA -0.153 4.490 4.640 0.005 0.000 0.195 120 D C 1.791 178.064 176.300 -0.044 0.000 0.997 120 D CA 1.204 55.165 54.000 -0.065 0.000 0.840 120 D CB -0.161 40.556 40.800 -0.138 0.000 0.947 120 D HN 0.076 nan 8.370 nan 0.000 0.452 121 V N 0.723 120.600 119.914 -0.061 0.000 3.129 121 V HA -0.007 4.116 4.120 0.005 0.000 0.259 121 V C 0.388 176.502 176.094 0.034 0.000 1.116 121 V CA 0.628 62.905 62.300 -0.038 0.000 1.127 121 V CB -0.277 31.481 31.823 -0.108 0.000 0.742 121 V HN 0.169 nan 8.190 nan 0.000 0.474 122 N N -0.311 118.438 118.700 0.083 0.000 2.904 122 N HA 0.254 4.997 4.740 0.005 0.000 0.257 122 N C 0.687 176.312 175.510 0.193 0.000 1.363 122 N CA -0.018 53.137 53.050 0.175 0.000 0.856 122 N CB 1.708 40.304 38.487 0.181 0.000 1.166 122 N HN 0.026 nan 8.380 nan 0.000 0.499 123 S N 1.140 116.923 115.700 0.138 0.000 2.368 123 S HA -0.138 4.336 4.470 0.005 0.000 0.224 123 S C 1.343 176.009 174.600 0.110 0.000 1.029 123 S CA 1.139 59.399 58.200 0.100 0.000 0.988 123 S CB 0.048 63.286 63.200 0.063 0.000 0.838 123 S HN 0.626 nan 8.310 nan 0.000 0.462 124 D N -0.556 119.921 120.400 0.129 0.000 2.378 124 D HA -0.059 4.585 4.640 0.005 0.000 0.227 124 D C -0.238 176.053 176.300 -0.016 0.000 1.012 124 D CA 0.332 54.363 54.000 0.050 0.000 0.905 124 D CB -0.392 40.421 40.800 0.021 0.000 0.895 124 D HN 0.349 nan 8.370 nan 0.000 0.532 125 Y N 0.279 120.610 120.300 0.052 0.000 2.360 125 Y HA 0.351 4.904 4.550 0.006 0.000 0.337 125 Y C 0.440 176.373 175.900 0.055 0.000 1.039 125 Y CA -0.848 57.286 58.100 0.056 0.000 1.109 125 Y CB 1.973 40.479 38.460 0.078 0.000 1.201 125 Y HN -0.315 nan 8.280 nan 0.000 0.458 126 T N 3.997 118.649 114.554 0.163 0.000 2.739 126 T HA 0.246 4.599 4.350 0.005 0.000 0.298 126 T C -0.200 174.594 174.700 0.156 0.000 0.929 126 T CA -0.454 61.721 62.100 0.124 0.000 1.014 126 T CB -0.172 68.744 68.868 0.080 0.000 0.914 126 T HN 0.264 nan 8.240 nan 0.000 0.509 127 V N 5.779 125.778 119.914 0.141 0.000 2.470 127 V HA 0.212 4.335 4.120 0.005 0.000 0.276 127 V C 0.379 176.510 176.094 0.062 0.000 1.040 127 V CA -0.073 62.312 62.300 0.142 0.000 1.008 127 V CB 0.264 32.159 31.823 0.119 0.000 0.990 127 V HN 0.724 nan 8.190 nan 0.000 0.477 128 K N 4.298 124.720 120.400 0.036 0.000 2.376 128 K HA 0.652 4.975 4.320 0.005 0.000 0.257 128 K C -1.349 175.084 176.600 -0.278 0.000 0.939 128 K CA -0.697 55.458 56.287 -0.219 0.000 0.809 128 K CB 2.441 34.661 32.500 -0.466 0.000 1.121 128 K HN 0.382 nan 8.250 nan 0.000 0.425 129 V N 4.470 124.256 119.914 -0.212 0.000 2.293 129 V HA 0.303 4.426 4.120 0.005 0.000 0.275 129 V C -0.641 175.461 176.094 0.014 0.000 1.021 129 V CA -0.829 61.457 62.300 -0.023 0.000 0.815 129 V CB -0.299 31.554 31.823 0.050 0.000 1.025 129 V HN 0.564 nan 8.190 nan 0.000 0.448 130 F N 5.578 125.645 119.950 0.196 0.000 2.484 130 F HA 0.537 5.067 4.527 0.005 0.000 0.360 130 F C 0.268 176.193 175.800 0.207 0.000 1.101 130 F CA -0.162 57.892 58.000 0.089 0.000 1.251 130 F CB 0.343 39.316 39.000 -0.046 0.000 1.132 130 F HN 0.619 nan 8.300 nan 0.000 0.570 131 Y N -0.786 119.635 120.300 0.202 0.000 2.677 131 Y HA 0.605 5.158 4.550 0.005 0.000 0.334 131 Y C -1.614 174.287 175.900 0.003 0.000 1.154 131 Y CA -1.809 56.356 58.100 0.110 0.000 1.070 131 Y CB 1.188 39.732 38.460 0.139 0.000 1.294 131 Y HN 0.408 nan 8.280 nan 0.000 0.475 132 D N 0.897 121.266 120.400 -0.052 0.000 2.453 132 D HA 0.179 4.823 4.640 0.005 0.000 0.238 132 D C 0.499 176.606 176.300 -0.320 0.000 1.088 132 D CA 0.037 53.931 54.000 -0.177 0.000 0.854 132 D CB 1.710 42.495 40.800 -0.025 0.000 1.076 132 D HN 0.742 nan 8.370 nan 0.000 0.533 133 S N 3.076 118.652 115.700 -0.207 0.000 2.507 133 S HA -0.117 4.356 4.470 0.005 0.000 0.235 133 S C 1.014 175.602 174.600 -0.019 0.000 0.988 133 S CA 0.506 58.699 58.200 -0.012 0.000 0.944 133 S CB -0.014 63.324 63.200 0.229 0.000 0.762 133 S HN 0.321 nan 8.310 nan 0.000 0.526 134 N N 1.629 120.297 118.700 -0.054 0.000 2.336 134 N HA 0.397 5.140 4.740 0.005 0.000 0.189 134 N C 0.304 175.826 175.510 0.021 0.000 1.113 134 N CA 0.699 53.770 53.050 0.035 0.000 0.858 134 N CB 0.697 39.226 38.487 0.070 0.000 0.970 134 N HN 0.580 nan 8.380 nan 0.000 0.471 135 A N -0.682 122.066 122.820 -0.121 0.000 2.843 135 A HA 0.324 4.647 4.320 0.005 0.000 0.248 135 A C 0.034 177.565 177.584 -0.089 0.000 0.904 135 A CA -0.446 51.551 52.037 -0.067 0.000 1.091 135 A CB -0.685 18.287 19.000 -0.047 0.000 1.208 135 A HN 0.060 nan 8.150 nan 0.000 0.476 136 F N -0.329 119.691 119.950 0.117 0.000 2.558 136 F HA 0.127 4.657 4.527 0.005 0.000 0.298 136 F C 1.476 177.378 175.800 0.171 0.000 1.119 136 F CA 1.178 59.249 58.000 0.117 0.000 1.451 136 F CB 0.123 39.149 39.000 0.044 0.000 1.091 136 F HN 0.323 nan 8.300 nan 0.000 0.563 137 L N -0.150 121.235 121.223 0.269 0.000 2.741 137 L HA 0.089 4.433 4.340 0.005 0.000 0.237 137 L C 1.605 178.465 176.870 -0.016 0.000 1.178 137 L CA -0.273 54.668 54.840 0.169 0.000 0.973 137 L CB -0.117 42.027 42.059 0.140 0.000 1.255 137 L HN 0.080 nan 8.230 nan 0.000 0.498 138 I N 0.006 120.558 120.570 -0.030 0.000 2.163 138 I HA -0.225 3.948 4.170 0.005 0.000 0.240 138 I C 2.130 178.098 176.117 -0.248 0.000 1.081 138 I CA 1.265 62.463 61.300 -0.170 0.000 1.353 138 I CB -0.943 37.007 38.000 -0.082 0.000 1.054 138 I HN 0.400 nan 8.210 nan 0.000 0.407 139 N N 0.857 119.500 118.700 -0.095 0.000 2.104 139 N HA -0.140 4.604 4.740 0.005 0.000 0.190 139 N C 1.830 177.249 175.510 -0.150 0.000 1.024 139 N CA 1.870 54.872 53.050 -0.081 0.000 0.853 139 N CB -0.519 37.995 38.487 0.046 0.000 1.008 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 T N 2.161 116.632 114.554 -0.138 0.000 2.635 140 T HA -0.159 4.194 4.350 0.005 0.000 0.267 140 T C 2.026 176.540 174.700 -0.311 0.000 1.040 140 T CA 1.002 62.977 62.100 -0.208 0.000 1.156 140 T CB -0.498 68.258 68.868 -0.185 0.000 0.863 140 T HN 0.130 nan 8.240 nan 0.000 0.430 141 L N 1.401 122.374 121.223 -0.416 0.000 2.046 141 L HA -0.010 4.333 4.340 0.005 0.000 0.208 141 L C 2.355 178.716 176.870 -0.848 0.000 1.077 141 L CA 1.961 56.417 54.840 -0.639 0.000 0.747 141 L CB -0.576 40.993 42.059 -0.817 0.000 0.896 141 L HN 0.133 nan 8.230 nan 0.000 0.432 142 K N -0.303 119.551 120.400 -0.912 0.000 2.057 142 K HA -0.264 4.059 4.320 0.005 0.000 0.207 142 K C 2.348 178.764 176.600 -0.305 0.000 1.049 142 K CA 1.779 57.637 56.287 -0.715 0.000 0.931 142 K CB -0.216 32.092 32.500 -0.320 0.000 0.714 142 K HN 0.310 nan 8.250 nan 0.000 0.440 143 K N -0.186 120.068 120.400 -0.243 0.000 2.103 143 K HA -0.128 4.195 4.320 0.005 0.000 0.207 143 K C 1.629 178.110 176.600 -0.197 0.000 1.048 143 K CA 2.023 58.219 56.287 -0.152 0.000 0.930 143 K CB -0.005 32.417 32.500 -0.130 0.000 0.716 143 K HN 0.212 nan 8.250 nan 0.000 0.444 144 T N 1.246 115.614 114.554 -0.309 0.000 2.851 144 T HA -0.011 4.342 4.350 0.005 0.000 0.262 144 T C 1.742 176.182 174.700 -0.432 0.000 1.043 144 T CA 0.873 62.748 62.100 -0.375 0.000 1.140 144 T CB 0.019 68.590 68.868 -0.494 0.000 0.872 144 T HN 0.106 nan 8.240 nan 0.000 0.446 145 I N 1.189 121.493 120.570 -0.442 0.000 2.252 145 I HA -0.076 4.097 4.170 0.005 0.000 0.245 145 I C 2.540 178.598 176.117 -0.098 0.000 1.102 145 I CA 0.992 62.128 61.300 -0.273 0.000 1.385 145 I CB -1.141 36.773 38.000 -0.144 0.000 1.064 145 I HN 0.112 nan 8.210 nan 0.000 0.414 146 V N 1.186 121.067 119.914 -0.054 0.000 2.295 146 V HA -0.293 3.830 4.120 0.005 0.000 0.246 146 V C 2.614 178.674 176.094 -0.056 0.000 1.049 146 V CA 2.154 64.464 62.300 0.016 0.000 1.024 146 V CB -0.677 31.226 31.823 0.134 0.000 0.648 146 V HN 0.411 nan 8.190 nan 0.000 0.447 147 E N 0.351 120.492 120.200 -0.098 0.000 2.048 147 E HA -0.291 4.062 4.350 0.005 0.000 0.202 147 E C 2.395 178.948 176.600 -0.079 0.000 1.021 147 E CA 2.163 58.490 56.400 -0.122 0.000 0.825 147 E CB -0.590 29.038 29.700 -0.120 0.000 0.756 147 E HN 0.441 nan 8.360 nan 0.000 0.454 148 S N -1.062 114.614 115.700 -0.040 0.000 2.383 148 S HA -0.180 4.294 4.470 0.005 0.000 0.229 148 S C 1.892 176.502 174.600 0.017 0.000 1.030 148 S CA 1.402 59.628 58.200 0.044 0.000 1.002 148 S CB -0.517 62.804 63.200 0.202 0.000 0.829 148 S HN 0.493 nan 8.310 nan 0.000 0.467 149 A N 0.453 123.260 122.820 -0.022 0.000 1.854 149 A HA -0.007 4.317 4.320 0.005 0.000 0.214 149 A C 2.327 179.849 177.584 -0.104 0.000 1.192 149 A CA 2.056 54.054 52.037 -0.064 0.000 0.611 149 A CB -1.633 17.308 19.000 -0.099 0.000 0.832 149 A HN 0.537 nan 8.150 nan 0.000 0.442 150 T N 1.255 115.745 114.554 -0.107 0.000 2.592 150 T HA -0.249 4.104 4.350 0.005 0.000 0.267 150 T C 1.850 176.552 174.700 0.003 0.000 1.060 150 T CA 1.991 64.063 62.100 -0.047 0.000 1.167 150 T CB -0.614 68.154 68.868 -0.167 0.000 0.863 150 T HN 0.538 nan 8.240 nan 0.000 0.431 151 N N 1.431 120.134 118.700 0.004 0.000 2.043 151 N HA -0.081 4.662 4.740 0.005 0.000 0.193 151 N C 1.792 177.337 175.510 0.060 0.000 1.037 151 N CA 1.208 54.311 53.050 0.088 0.000 0.851 151 N CB -0.801 37.746 38.487 0.101 0.000 1.027 151 N HN 0.351 nan 8.380 nan 0.000 0.422 152 N N 0.083 118.798 118.700 0.025 0.000 2.104 152 N HA -0.086 4.657 4.740 0.005 0.000 0.190 152 N C 1.582 177.093 175.510 0.003 0.000 1.024 152 N CA 1.361 54.424 53.050 0.021 0.000 0.853 152 N CB -0.878 37.616 38.487 0.011 0.000 1.008 152 N HN 0.293 nan 8.380 nan 0.000 0.424 153 T N 1.000 115.518 114.554 -0.061 0.000 2.833 153 T HA 0.002 4.355 4.350 0.005 0.000 0.269 153 T C 1.913 176.497 174.700 -0.194 0.000 1.054 153 T CA 0.677 62.693 62.100 -0.140 0.000 1.135 153 T CB -0.149 68.521 68.868 -0.330 0.000 0.869 153 T HN 0.173 nan 8.240 nan 0.000 0.466 154 L N 0.499 121.640 121.223 -0.138 0.000 2.341 154 L HA 0.061 4.405 4.340 0.005 0.000 0.214 154 L C 2.634 179.469 176.870 -0.059 0.000 1.115 154 L CA 0.671 55.377 54.840 -0.225 0.000 0.820 154 L CB -0.309 41.459 42.059 -0.485 0.000 0.944 154 L HN 0.105 nan 8.230 nan 0.000 0.452 155 E N 0.127 120.349 120.200 0.038 0.000 2.208 155 E HA -0.101 4.252 4.350 0.005 0.000 0.193 155 E C 1.998 178.680 176.600 0.137 0.000 0.988 155 E CA 1.230 57.691 56.400 0.102 0.000 0.828 155 E CB -0.068 29.695 29.700 0.105 0.000 0.763 155 E HN 0.442 nan 8.360 nan 0.000 0.478 156 S N -0.512 115.305 115.700 0.194 0.000 2.743 156 S HA 0.116 4.589 4.470 0.005 0.000 0.230 156 S C 0.735 175.602 174.600 0.446 0.000 0.950 156 S CA -0.200 58.159 58.200 0.265 0.000 0.976 156 S CB -0.252 63.109 63.200 0.269 0.000 0.779 156 S HN 0.002 nan 8.310 nan 0.000 0.487 157 F N 1.450 121.407 119.950 0.011 0.000 2.798 157 F HA 0.358 4.888 4.527 0.005 0.000 0.328 157 F C 1.837 177.587 175.800 -0.084 0.000 1.098 157 F CA -1.189 56.792 58.000 -0.031 0.000 1.172 157 F CB 0.279 39.315 39.000 0.060 0.000 1.072 157 F HN 0.252 nan 8.300 nan 0.000 0.555 158 R N 0.566 121.125 120.500 0.099 0.000 2.328 158 R HA 0.003 4.346 4.340 0.005 0.000 0.207 158 R C 0.261 176.565 176.300 0.007 0.000 1.056 158 R CA 1.596 57.729 56.100 0.055 0.000 1.016 158 R CB -0.297 30.050 30.300 0.079 0.000 0.872 158 R HN 0.275 nan 8.270 nan 0.000 0.471 159 E N -0.264 119.903 120.200 -0.056 0.000 2.810 159 E HA 0.160 4.513 4.350 0.005 0.000 0.214 159 E C -0.485 176.010 176.600 -0.175 0.000 0.980 159 E CA -0.119 56.231 56.400 -0.084 0.000 1.159 159 E CB 0.833 30.497 29.700 -0.060 0.000 1.047 159 E HN 0.457 nan 8.360 nan 0.000 0.484 160 N N 0.002 118.535 118.700 -0.280 0.000 2.194 160 N HA 0.115 4.859 4.740 0.005 0.000 0.231 160 N C 0.969 176.281 175.510 -0.330 0.000 1.247 160 N CA -0.020 52.744 53.050 -0.476 0.000 0.884 160 N CB 0.694 38.509 38.487 -1.120 0.000 1.146 160 N HN -0.053 nan 8.380 nan 0.000 0.516 161 L N 1.139 122.280 121.223 -0.138 0.000 2.013 161 L HA -0.201 4.142 4.340 0.005 0.000 0.212 161 L C 1.705 178.590 176.870 0.024 0.000 1.073 161 L CA 1.852 56.687 54.840 -0.010 0.000 0.753 161 L CB -0.437 41.629 42.059 0.012 0.000 0.890 161 L HN 0.225 nan 8.230 nan 0.000 0.432 162 N N -1.266 117.430 118.700 -0.007 0.000 2.188 162 N HA -0.069 4.675 4.740 0.005 0.000 0.184 162 N C -0.285 175.249 175.510 0.041 0.000 1.018 162 N CA 1.318 54.378 53.050 0.016 0.000 0.858 162 N CB 0.093 38.578 38.487 -0.003 0.000 0.989 162 N HN 0.617 nan 8.380 nan 0.000 0.426 163 D N -3.378 117.039 120.400 0.029 0.000 2.851 163 D HA 0.188 4.831 4.640 0.005 0.000 0.339 163 D C -2.418 173.934 176.300 0.085 0.000 1.347 163 D CA -1.103 52.939 54.000 0.069 0.000 0.888 163 D CB 0.771 41.605 40.800 0.055 0.000 1.431 163 D HN -0.250 nan 8.370 nan 0.000 0.509 164 P HA 0.169 nan 4.420 nan 0.000 0.204 164 P C 0.114 177.485 177.300 0.120 0.000 1.180 164 P CA 0.788 63.957 63.100 0.116 0.000 0.897 164 P CB 0.137 31.892 31.700 0.092 0.000 0.737 165 E N -0.630 119.625 120.200 0.093 0.000 2.405 165 E HA 0.201 4.554 4.350 0.005 0.000 0.214 165 E C -0.522 176.014 176.600 -0.107 0.000 1.101 165 E CA -0.326 56.070 56.400 -0.007 0.000 1.254 165 E CB -0.988 28.673 29.700 -0.065 0.000 1.240 165 E HN 0.302 nan 8.360 nan 0.000 0.439 166 F N 2.536 122.452 119.950 -0.057 0.000 2.752 166 F HA 0.040 4.571 4.527 0.005 0.000 0.332 166 F C 1.066 176.898 175.800 0.054 0.000 1.188 166 F CA -0.657 57.291 58.000 -0.086 0.000 1.296 166 F CB 0.074 38.900 39.000 -0.290 0.000 1.526 166 F HN -0.027 nan 8.300 nan 0.000 0.576 167 D N -0.776 119.670 120.400 0.078 0.000 2.469 167 D HA -0.078 4.565 4.640 0.005 0.000 0.278 167 D C 1.497 177.614 176.300 -0.305 0.000 1.231 167 D CA -0.403 53.605 54.000 0.014 0.000 1.075 167 D CB -0.119 40.687 40.800 0.011 0.000 1.121 167 D HN 0.365 nan 8.370 nan 0.000 0.571 168 Y N -0.666 119.271 120.300 -0.605 0.000 2.421 168 Y HA -0.039 4.514 4.550 0.005 0.000 0.292 168 Y C 1.595 177.444 175.900 -0.084 0.000 1.136 168 Y CA 1.021 58.614 58.100 -0.846 0.000 1.255 168 Y CB -0.846 37.372 38.460 -0.402 0.000 0.991 168 Y HN 0.087 nan 8.280 nan 0.000 0.552 169 N N 1.436 119.765 118.700 -0.619 0.000 2.084 169 N HA -0.179 4.564 4.740 0.005 0.000 0.190 169 N C 1.691 177.155 175.510 -0.077 0.000 1.030 169 N CA 1.726 54.551 53.050 -0.375 0.000 0.849 169 N CB -0.338 37.896 38.487 -0.422 0.000 1.012 169 N HN 0.501 nan 8.380 nan 0.000 0.423 170 K N -0.173 120.184 120.400 -0.071 0.000 2.211 170 K HA -0.069 4.254 4.320 0.005 0.000 0.203 170 K C 1.911 178.620 176.600 0.182 0.000 1.050 170 K CA 0.420 56.714 56.287 0.012 0.000 0.945 170 K CB -0.139 32.290 32.500 -0.120 0.000 0.732 170 K HN 0.037 nan 8.250 nan 0.000 0.451 171 F N 0.507 120.484 119.950 0.046 0.000 2.069 171 F HA -0.255 4.275 4.527 0.005 0.000 0.298 171 F C 1.491 177.211 175.800 -0.134 0.000 1.113 171 F CA 1.645 59.589 58.000 -0.093 0.000 1.214 171 F CB -0.445 38.418 39.000 -0.228 0.000 0.978 171 F HN 0.026 nan 8.300 nan 0.000 0.474 172 Y N 0.122 120.386 120.300 -0.060 0.000 2.163 172 Y HA -0.129 4.424 4.550 0.006 0.000 0.288 172 Y C 2.696 178.504 175.900 -0.153 0.000 1.136 172 Y CA 1.424 59.449 58.100 -0.125 0.000 1.147 172 Y CB -0.614 37.909 38.460 0.105 0.000 0.987 172 Y HN -0.145 nan 8.280 nan 0.000 0.509 173 R N 0.559 121.101 120.500 0.071 0.000 2.133 173 R HA -0.207 4.136 4.340 0.005 0.000 0.245 173 R C 1.941 178.213 176.300 -0.047 0.000 1.137 173 R CA 1.608 57.722 56.100 0.023 0.000 0.947 173 R CB -0.372 29.946 30.300 0.029 0.000 0.865 173 R HN 0.281 nan 8.270 nan 0.000 0.437 174 K N -0.042 120.318 120.400 -0.067 0.000 2.243 174 K HA -0.025 4.298 4.320 0.005 0.000 0.201 174 K C 2.026 178.514 176.600 -0.188 0.000 1.051 174 K CA 0.329 56.576 56.287 -0.067 0.000 0.970 174 K CB -0.076 32.452 32.500 0.045 0.000 0.755 174 K HN 0.148 nan 8.250 nan 0.000 0.465 175 R N 0.562 120.846 120.500 -0.359 0.000 2.075 175 R HA -0.075 4.268 4.340 0.005 0.000 0.232 175 R C 2.219 178.331 176.300 -0.313 0.000 1.126 175 R CA 1.148 56.990 56.100 -0.430 0.000 0.963 175 R CB -0.114 29.737 30.300 -0.748 0.000 0.858 175 R HN -0.043 nan 8.270 nan 0.000 0.435 176 M N 1.469 120.877 119.600 -0.321 0.000 2.149 176 M HA -0.148 4.335 4.480 0.005 0.000 0.261 176 M C 1.359 177.296 176.300 -0.603 0.000 1.064 176 M CA 1.783 56.792 55.300 -0.485 0.000 1.102 176 M CB -0.073 32.170 32.600 -0.595 0.000 1.369 176 M HN 0.158 nan 8.290 nan 0.000 0.408 177 E N -0.618 119.337 120.200 -0.409 0.000 2.150 177 E HA -0.140 4.213 4.350 0.005 0.000 0.193 177 E C 1.938 178.512 176.600 -0.044 0.000 0.985 177 E CA 1.447 57.748 56.400 -0.164 0.000 0.814 177 E CB -0.178 29.531 29.700 0.016 0.000 0.752 177 E HN 0.578 nan 8.360 nan 0.000 0.466 178 I N 0.407 120.918 120.570 -0.099 0.000 2.339 178 I HA -0.168 4.005 4.170 0.005 0.000 0.245 178 I C 2.244 178.318 176.117 -0.072 0.000 1.096 178 I CA 0.554 61.823 61.300 -0.052 0.000 1.408 178 I CB -0.174 37.788 38.000 -0.065 0.000 1.092 178 I HN 0.061 nan 8.210 nan 0.000 0.423 179 I N 0.481 120.947 120.570 -0.173 0.000 2.113 179 I HA -0.395 3.778 4.170 0.005 0.000 0.242 179 I C 2.724 178.713 176.117 -0.213 0.000 1.064 179 I CA 1.997 63.148 61.300 -0.248 0.000 1.320 179 I CB -0.597 37.095 38.000 -0.515 0.000 1.028 179 I HN 0.217 nan 8.210 nan 0.000 0.406 180 Y N 1.990 122.108 120.300 -0.303 0.000 2.081 180 Y HA -0.372 4.181 4.550 0.005 0.000 0.280 180 Y C 2.331 178.220 175.900 -0.018 0.000 1.163 180 Y CA 2.127 60.138 58.100 -0.148 0.000 1.135 180 Y CB -0.410 38.050 38.460 0.001 0.000 0.970 180 Y HN 0.207 nan 8.280 nan 0.000 0.498 181 D N 0.002 120.435 120.400 0.056 0.000 2.104 181 D HA -0.175 4.469 4.640 0.005 0.000 0.194 181 D C 2.093 178.411 176.300 0.030 0.000 0.994 181 D CA 1.692 55.716 54.000 0.040 0.000 0.830 181 D CB -0.191 40.680 40.800 0.117 0.000 0.959 181 D HN 0.418 nan 8.370 nan 0.000 0.452 182 K N 0.293 120.731 120.400 0.063 0.000 2.025 182 K HA -0.140 4.184 4.320 0.005 0.000 0.207 182 K C 2.194 178.945 176.600 0.252 0.000 1.049 182 K CA 0.808 57.208 56.287 0.187 0.000 0.933 182 K CB -0.102 32.519 32.500 0.202 0.000 0.714 182 K HN 0.100 nan 8.250 nan 0.000 0.438 183 Q N 1.468 121.330 119.800 0.102 0.000 2.061 183 Q HA -0.243 4.100 4.340 0.005 0.000 0.204 183 Q C 2.077 178.075 176.000 -0.003 0.000 0.984 183 Q CA 1.860 57.696 55.803 0.055 0.000 0.846 183 Q CB 0.023 28.567 28.738 -0.323 0.000 0.902 183 Q HN 0.123 nan 8.270 nan 0.000 0.421 184 K N -0.989 119.289 120.400 -0.203 0.000 2.147 184 K HA -0.263 4.060 4.320 0.005 0.000 0.205 184 K C 1.991 178.604 176.600 0.022 0.000 1.049 184 K CA 1.679 57.848 56.287 -0.197 0.000 0.936 184 K CB -0.225 32.040 32.500 -0.392 0.000 0.722 184 K HN 0.383 nan 8.250 nan 0.000 0.446 185 H N -0.654 118.456 119.070 0.067 0.000 2.353 185 H HA -0.166 4.393 4.556 0.005 0.000 0.300 185 H C 1.759 177.241 175.328 0.256 0.000 1.090 185 H CA 2.179 58.334 56.048 0.180 0.000 1.327 185 H CB -0.241 29.666 29.762 0.241 0.000 1.383 185 H HN 0.291 nan 8.280 nan 0.000 0.508 186 F N 0.651 120.681 119.950 0.133 0.000 2.102 186 F HA -0.123 4.407 4.527 0.005 0.000 0.298 186 F C 2.091 177.895 175.800 0.006 0.000 1.105 186 F CA 1.615 59.506 58.000 -0.182 0.000 1.239 186 F CB -0.591 38.231 39.000 -0.296 0.000 0.991 186 F HN 0.197 nan 8.300 nan 0.000 0.474 187 I N 0.487 120.931 120.570 -0.209 0.000 2.163 187 I HA -0.333 3.840 4.170 0.005 0.000 0.243 187 I C 2.060 178.074 176.117 -0.172 0.000 1.085 187 I CA 1.694 62.844 61.300 -0.251 0.000 1.347 187 I CB -0.693 37.245 38.000 -0.104 0.000 1.044 187 I HN 0.136 nan 8.210 nan 0.000 0.408 188 D N -0.021 120.308 120.400 -0.118 0.000 2.117 188 D HA -0.227 4.416 4.640 0.005 0.000 0.197 188 D C 1.914 178.151 176.300 -0.105 0.000 0.987 188 D CA 1.297 55.241 54.000 -0.093 0.000 0.829 188 D CB -0.382 40.379 40.800 -0.064 0.000 0.961 188 D HN 0.357 nan 8.370 nan 0.000 0.460 189 Y N 0.460 120.618 120.300 -0.236 0.000 2.097 189 Y HA -0.341 4.212 4.550 0.005 0.000 0.282 189 Y C 2.378 178.176 175.900 -0.170 0.000 1.152 189 Y CA 1.742 59.744 58.100 -0.164 0.000 1.136 189 Y CB -0.799 37.635 38.460 -0.043 0.000 0.975 189 Y HN 0.038 nan 8.280 nan 0.000 0.498 190 Y N 1.064 121.086 120.300 -0.463 0.000 2.165 190 Y HA -0.249 4.304 4.550 0.006 0.000 0.286 190 Y C 2.447 178.148 175.900 -0.331 0.000 1.155 190 Y CA 2.393 60.211 58.100 -0.470 0.000 1.164 190 Y CB -0.524 37.534 38.460 -0.669 0.000 0.978 190 Y HN 0.109 nan 8.280 nan 0.000 0.513 191 K N -0.155 120.014 120.400 -0.386 0.000 2.103 191 K HA -0.122 4.202 4.320 0.005 0.000 0.204 191 K C 2.354 178.732 176.600 -0.370 0.000 1.052 191 K CA 1.318 57.366 56.287 -0.399 0.000 0.945 191 K CB -0.170 32.232 32.500 -0.163 0.000 0.722 191 K HN 0.530 nan 8.250 nan 0.000 0.443 192 S N 0.481 115.990 115.700 -0.319 0.000 2.383 192 S HA -0.120 4.353 4.470 0.005 0.000 0.227 192 S C 1.865 176.255 174.600 -0.351 0.000 1.026 192 S CA 0.559 58.592 58.200 -0.279 0.000 0.981 192 S CB -0.163 62.908 63.200 -0.214 0.000 0.818 192 S HN 0.222 nan 8.310 nan 0.000 0.472 193 Q N 0.850 120.370 119.800 -0.467 0.000 2.084 193 Q HA 0.052 4.395 4.340 0.005 0.000 0.202 193 Q C 2.268 177.979 176.000 -0.482 0.000 0.978 193 Q CA 0.928 56.446 55.803 -0.476 0.000 0.844 193 Q CB -0.478 27.985 28.738 -0.459 0.000 0.898 193 Q HN 0.493 nan 8.270 nan 0.000 0.426 194 I N 0.903 121.180 120.570 -0.489 0.000 2.394 194 I HA -0.223 3.950 4.170 0.005 0.000 0.251 194 I C 2.308 178.234 176.117 -0.318 0.000 1.136 194 I CA 1.145 62.196 61.300 -0.416 0.000 1.425 194 I CB -0.730 36.950 38.000 -0.532 0.000 1.079 194 I HN 0.260 nan 8.210 nan 0.000 0.425 195 E N 1.236 121.257 120.200 -0.298 0.000 2.051 195 E HA -0.250 4.104 4.350 0.005 0.000 0.192 195 E C 2.065 178.527 176.600 -0.230 0.000 0.991 195 E CA 1.582 57.849 56.400 -0.223 0.000 0.799 195 E CB -0.104 29.482 29.700 -0.191 0.000 0.748 195 E HN 0.430 nan 8.360 nan 0.000 0.449 196 E N -0.135 119.893 120.200 -0.287 0.000 2.007 196 E HA -0.204 4.150 4.350 0.005 0.000 0.203 196 E C 0.074 176.466 176.600 -0.346 0.000 1.020 196 E CA 1.316 57.532 56.400 -0.308 0.000 0.845 196 E CB 0.010 29.483 29.700 -0.379 0.000 0.779 196 E HN 0.076 nan 8.360 nan 0.000 0.466 197 N N -0.693 117.690 118.700 -0.528 0.000 2.540 197 N HA 0.185 4.928 4.740 0.005 0.000 0.275 197 N C -2.410 172.919 175.510 -0.302 0.000 1.053 197 N CA -1.916 50.864 53.050 -0.451 0.000 0.876 197 N CB 1.694 39.802 38.487 -0.631 0.000 1.284 197 N HN -0.126 nan 8.380 nan 0.000 0.518 198 P HA -0.038 nan 4.420 nan 0.000 0.222 198 P C 0.401 177.715 177.300 0.023 0.000 1.147 198 P CA 1.080 64.135 63.100 -0.074 0.000 0.790 198 P CB 0.466 32.129 31.700 -0.061 0.000 0.780 199 E N -1.743 118.500 120.200 0.073 0.000 2.347 199 E HA -0.062 4.291 4.350 0.005 0.000 0.196 199 E C 0.162 176.918 176.600 0.259 0.000 1.008 199 E CA -0.001 56.486 56.400 0.145 0.000 0.852 199 E CB -0.310 29.475 29.700 0.142 0.000 0.783 199 E HN 0.191 nan 8.360 nan 0.000 0.505 200 F N 1.219 121.172 119.950 0.006 0.000 2.607 200 F HA -0.002 4.528 4.527 0.005 0.000 0.374 200 F C 0.873 176.714 175.800 0.069 0.000 1.104 200 F CA -0.168 57.849 58.000 0.029 0.000 1.296 200 F CB 0.097 39.096 39.000 -0.001 0.000 1.085 200 F HN -0.140 nan 8.300 nan 0.000 0.584 201 I N 5.810 126.456 120.570 0.127 0.000 2.365 201 I HA 0.064 4.237 4.170 0.005 0.000 0.291 201 I C 1.378 177.599 176.117 0.173 0.000 1.004 201 I CA -0.386 60.990 61.300 0.127 0.000 1.311 201 I CB 1.088 39.131 38.000 0.071 0.000 1.401 201 I HN 0.592 nan 8.210 nan 0.000 0.491 202 I N 4.301 124.999 120.570 0.214 0.000 2.103 202 I HA -0.375 3.798 4.170 0.005 0.000 0.241 202 I C 1.775 178.029 176.117 0.228 0.000 1.036 202 I CA 1.770 63.222 61.300 0.254 0.000 1.300 202 I CB -0.275 37.836 38.000 0.185 0.000 1.010 202 I HN 0.666 nan 8.210 nan 0.000 0.406 203 D N 0.436 120.940 120.400 0.172 0.000 2.221 203 D HA -0.148 4.496 4.640 0.005 0.000 0.204 203 D C 1.883 178.281 176.300 0.163 0.000 0.982 203 D CA 0.997 55.099 54.000 0.170 0.000 0.857 203 D CB -0.417 40.493 40.800 0.182 0.000 0.934 203 D HN 0.372 nan 8.370 nan 0.000 0.475 204 N N 0.085 118.861 118.700 0.126 0.000 2.250 204 N HA -0.007 4.737 4.740 0.005 0.000 0.181 204 N C 2.014 177.615 175.510 0.152 0.000 1.017 204 N CA 0.273 53.363 53.050 0.067 0.000 0.866 204 N CB -0.083 38.347 38.487 -0.095 0.000 0.985 204 N HN 0.288 nan 8.380 nan 0.000 0.429 205 I N 0.883 121.606 120.570 0.256 0.000 2.226 205 I HA -0.193 3.980 4.170 0.005 0.000 0.245 205 I C 2.003 178.441 176.117 0.536 0.000 1.100 205 I CA 0.850 62.419 61.300 0.448 0.000 1.374 205 I CB -0.180 38.122 38.000 0.504 0.000 1.057 205 I HN 0.033 nan 8.210 nan 0.000 0.413 206 I N 1.364 122.187 120.570 0.420 0.000 2.142 206 I HA -0.330 3.843 4.170 0.005 0.000 0.240 206 I C 2.695 178.979 176.117 0.279 0.000 1.078 206 I CA 1.785 63.289 61.300 0.340 0.000 1.343 206 I CB -0.466 37.629 38.000 0.158 0.000 1.046 206 I HN 0.309 nan 8.210 nan 0.000 0.405 207 K N 0.673 121.200 120.400 0.211 0.000 2.032 207 K HA -0.147 4.176 4.320 0.005 0.000 0.209 207 K C 1.855 178.559 176.600 0.173 0.000 1.048 207 K CA 2.048 58.429 56.287 0.158 0.000 0.927 207 K CB -1.032 31.540 32.500 0.121 0.000 0.712 207 K HN 0.167 nan 8.250 nan 0.000 0.441 208 T N 0.241 114.927 114.554 0.219 0.000 2.759 208 T HA -0.223 4.131 4.350 0.005 0.000 0.269 208 T C 1.588 176.404 174.700 0.192 0.000 1.042 208 T CA 1.570 63.802 62.100 0.220 0.000 1.140 208 T CB -0.482 68.575 68.868 0.315 0.000 0.864 208 T HN 0.380 nan 8.240 nan 0.000 0.455 209 Y N 1.346 121.731 120.300 0.141 0.000 2.220 209 Y HA 0.074 4.627 4.550 0.005 0.000 0.291 209 Y C 2.045 177.995 175.900 0.083 0.000 1.129 209 Y CA 0.953 59.063 58.100 0.017 0.000 1.161 209 Y CB -0.307 38.255 38.460 0.169 0.000 0.997 209 Y HN 0.084 nan 8.280 nan 0.000 0.522 210 L N -1.034 120.325 121.223 0.227 0.000 2.093 210 L HA -0.190 4.153 4.340 0.005 0.000 0.208 210 L C 2.744 179.653 176.870 0.065 0.000 1.085 210 L CA 1.549 56.476 54.840 0.146 0.000 0.755 210 L CB -0.619 41.492 42.059 0.086 0.000 0.904 210 L HN 0.225 nan 8.230 nan 0.000 0.435 211 S N -0.157 115.567 115.700 0.042 0.000 2.395 211 S HA -0.123 4.350 4.470 0.005 0.000 0.225 211 S C 1.634 176.215 174.600 -0.032 0.000 1.027 211 S CA 1.471 59.679 58.200 0.014 0.000 0.965 211 S CB -0.166 63.052 63.200 0.031 0.000 0.812 211 S HN 0.457 nan 8.310 nan 0.000 0.482 212 N N -0.009 118.646 118.700 -0.074 0.000 2.250 212 N HA 0.040 4.783 4.740 0.005 0.000 0.181 212 N C 1.621 177.001 175.510 -0.217 0.000 1.017 212 N CA 1.134 54.108 53.050 -0.128 0.000 0.866 212 N CB 0.148 38.554 38.487 -0.136 0.000 0.985 212 N HN 0.369 nan 8.380 nan 0.000 0.429 213 E N -0.985 119.019 120.200 -0.328 0.000 2.413 213 E HA 0.063 4.417 4.350 0.005 0.000 0.203 213 E C 0.089 176.321 176.600 -0.613 0.000 0.957 213 E CA 0.503 56.593 56.400 -0.516 0.000 0.950 213 E CB 0.476 29.690 29.700 -0.810 0.000 0.957 213 E HN 0.481 nan 8.360 nan 0.000 0.497 214 Y N 0.235 120.426 120.300 -0.182 0.000 2.675 214 Y HA 0.148 4.701 4.550 0.006 0.000 0.248 214 Y C 0.300 176.147 175.900 -0.089 0.000 1.161 214 Y CA -0.236 57.794 58.100 -0.116 0.000 1.203 214 Y CB 0.723 39.127 38.460 -0.093 0.000 1.262 214 Y HN -0.182 nan 8.280 nan 0.000 0.544 215 S N 0.358 116.058 115.700 0.001 0.000 3.581 215 S HA -0.187 4.286 4.470 0.005 0.000 0.354 215 S C 0.100 174.705 174.600 0.008 0.000 1.059 215 S CA 0.520 58.715 58.200 -0.009 0.000 1.060 215 S CB -1.095 62.092 63.200 -0.023 0.000 0.908 215 S HN 0.257 nan 8.310 nan 0.000 0.475 216 K N 1.649 122.062 120.400 0.022 0.000 2.185 216 K HA 0.258 4.581 4.320 0.005 0.000 0.271 216 K C 0.116 176.720 176.600 0.006 0.000 1.013 216 K CA -0.397 55.895 56.287 0.008 0.000 0.943 216 K CB 0.591 33.093 32.500 0.004 0.000 0.998 216 K HN 0.350 nan 8.250 nan 0.000 0.468 217 D N 2.091 122.491 120.400 -0.001 0.000 2.343 217 D HA 0.049 4.693 4.640 0.005 0.000 0.255 217 D C 1.307 177.616 176.300 0.014 0.000 1.187 217 D CA -0.007 53.995 54.000 0.004 0.000 0.875 217 D CB 0.635 41.433 40.800 -0.002 0.000 1.136 217 D HN 0.340 nan 8.370 nan 0.000 0.469 218 L N 2.942 124.178 121.223 0.021 0.000 2.012 218 L HA -0.158 4.186 4.340 0.005 0.000 0.210 218 L C 2.202 179.092 176.870 0.032 0.000 1.073 218 L CA 1.338 56.197 54.840 0.032 0.000 0.748 218 L CB -0.264 41.814 42.059 0.032 0.000 0.891 218 L HN 0.653 nan 8.230 nan 0.000 0.431 219 E N -0.127 120.086 120.200 0.023 0.000 2.051 219 E HA -0.265 4.088 4.350 0.005 0.000 0.192 219 E C 2.183 178.800 176.600 0.028 0.000 0.991 219 E CA 1.215 57.629 56.400 0.022 0.000 0.799 219 E CB -0.052 29.657 29.700 0.014 0.000 0.748 219 E HN 0.481 nan 8.360 nan 0.000 0.449 220 A N 0.866 123.700 122.820 0.022 0.000 1.948 220 A HA -0.189 4.134 4.320 0.005 0.000 0.220 220 A C 2.166 179.784 177.584 0.056 0.000 1.177 220 A CA 1.296 53.349 52.037 0.026 0.000 0.636 220 A CB -0.605 18.396 19.000 0.002 0.000 0.815 220 A HN 0.302 nan 8.150 nan 0.000 0.449 221 L N -0.613 120.644 121.223 0.057 0.000 2.072 221 L HA -0.132 4.212 4.340 0.005 0.000 0.205 221 L C 2.265 179.209 176.870 0.124 0.000 1.079 221 L CA 0.995 55.894 54.840 0.098 0.000 0.752 221 L CB -0.582 41.521 42.059 0.074 0.000 0.906 221 L HN 0.377 nan 8.230 nan 0.000 0.436 222 N N 0.354 119.101 118.700 0.078 0.000 2.244 222 N HA -0.155 4.588 4.740 0.005 0.000 0.183 222 N C 1.711 177.240 175.510 0.032 0.000 1.016 222 N CA 1.109 54.193 53.050 0.056 0.000 0.866 222 N CB -0.043 38.468 38.487 0.039 0.000 0.980 222 N HN 0.381 nan 8.380 nan 0.000 0.430 223 K N -0.040 120.383 120.400 0.040 0.000 2.155 223 K HA -0.123 4.200 4.320 0.005 0.000 0.203 223 K C 1.865 178.480 176.600 0.024 0.000 1.052 223 K CA 0.581 56.879 56.287 0.019 0.000 0.948 223 K CB -0.191 32.325 32.500 0.026 0.000 0.728 223 K HN 0.179 nan 8.250 nan 0.000 0.448 224 Y N 2.041 122.310 120.300 -0.052 0.000 2.145 224 Y HA -0.185 4.368 4.550 0.005 0.000 0.286 224 Y C 1.877 177.697 175.900 -0.133 0.000 1.145 224 Y CA 1.180 59.240 58.100 -0.068 0.000 1.148 224 Y CB -0.274 38.169 38.460 -0.030 0.000 0.981 224 Y HN -0.092 nan 8.280 nan 0.000 0.507 225 I N 0.028 120.509 120.570 -0.149 0.000 2.127 225 I HA -0.323 3.850 4.170 0.005 0.000 0.241 225 I C 2.441 178.282 176.117 -0.460 0.000 1.075 225 I CA 1.927 63.033 61.300 -0.323 0.000 1.334 225 I CB -0.537 37.454 38.000 -0.016 0.000 1.040 225 I HN 0.191 nan 8.210 nan 0.000 0.405 226 E N 1.403 121.462 120.200 -0.235 0.000 2.049 226 E HA -0.271 4.083 4.350 0.005 0.000 0.198 226 E C 2.011 178.452 176.600 -0.264 0.000 1.007 226 E CA 1.819 58.101 56.400 -0.198 0.000 0.809 226 E CB -0.146 29.495 29.700 -0.099 0.000 0.749 226 E HN 0.407 nan 8.360 nan 0.000 0.450 227 E N -0.416 119.626 120.200 -0.262 0.000 2.058 227 E HA -0.171 4.182 4.350 0.005 0.000 0.194 227 E C 2.239 178.603 176.600 -0.394 0.000 0.997 227 E CA 1.396 57.637 56.400 -0.265 0.000 0.801 227 E CB -0.130 29.451 29.700 -0.199 0.000 0.746 227 E HN 0.198 nan 8.360 nan 0.000 0.450 228 S N 0.974 116.289 115.700 -0.641 0.000 2.368 228 S HA -0.147 4.327 4.470 0.005 0.000 0.225 228 S C 1.920 176.045 174.600 -0.792 0.000 1.030 228 S CA 0.681 58.407 58.200 -0.790 0.000 0.999 228 S CB -0.214 62.283 63.200 -1.171 0.000 0.844 228 S HN 0.139 nan 8.310 nan 0.000 0.459 229 L N 2.679 123.336 121.223 -0.943 0.000 2.046 229 L HA -0.081 4.262 4.340 0.005 0.000 0.208 229 L C 1.698 178.397 176.870 -0.286 0.000 1.077 229 L CA 1.690 56.235 54.840 -0.491 0.000 0.747 229 L CB -0.958 40.939 42.059 -0.270 0.000 0.896 229 L HN 0.115 nan 8.230 nan 0.000 0.432 230 N N 0.167 118.714 118.700 -0.256 0.000 2.025 230 N HA -0.248 4.495 4.740 0.005 0.000 0.194 230 N C 1.849 177.258 175.510 -0.168 0.000 1.044 230 N CA 1.722 54.670 53.050 -0.169 0.000 0.851 230 N CB -0.364 38.036 38.487 -0.144 0.000 1.036 230 N HN 0.368 nan 8.380 nan 0.000 0.422 231 K N 0.171 120.451 120.400 -0.200 0.000 2.020 231 K HA -0.139 4.184 4.320 0.005 0.000 0.212 231 K C 1.926 178.424 176.600 -0.170 0.000 1.050 231 K CA 1.236 57.420 56.287 -0.171 0.000 0.929 231 K CB -0.309 32.082 32.500 -0.182 0.000 0.714 231 K HN 0.056 nan 8.250 nan 0.000 0.443 232 I N 0.951 121.385 120.570 -0.227 0.000 2.394 232 I HA -0.193 3.980 4.170 0.005 0.000 0.251 232 I C 1.715 177.713 176.117 -0.198 0.000 1.136 232 I CA 1.563 62.714 61.300 -0.249 0.000 1.425 232 I CB -0.306 37.434 38.000 -0.433 0.000 1.079 232 I HN 0.196 nan 8.210 nan 0.000 0.425 233 T N 0.906 115.357 114.554 -0.172 0.000 2.674 233 T HA -0.160 4.193 4.350 0.005 0.000 0.265 233 T C 1.960 176.632 174.700 -0.046 0.000 1.039 233 T CA 1.515 63.580 62.100 -0.059 0.000 1.150 233 T CB -0.654 68.195 68.868 -0.031 0.000 0.864 233 T HN 0.493 nan 8.240 nan 0.000 0.427 234 A N 1.828 124.607 122.820 -0.067 0.000 2.139 234 A HA -0.115 4.208 4.320 0.005 0.000 0.221 234 A C 1.556 179.107 177.584 -0.054 0.000 1.159 234 A CA 1.213 53.216 52.037 -0.057 0.000 0.662 234 A CB -0.283 18.677 19.000 -0.068 0.000 0.796 234 A HN 0.461 nan 8.150 nan 0.000 0.463 235 N N -0.244 118.418 118.700 -0.063 0.000 2.553 235 N HA 0.132 4.875 4.740 0.005 0.000 0.298 235 N C -0.851 174.629 175.510 -0.050 0.000 1.596 235 N CA -0.086 52.925 53.050 -0.065 0.000 0.910 235 N CB 0.228 38.661 38.487 -0.090 0.000 1.336 235 N HN 0.417 nan 8.380 nan 0.000 0.497 236 N N -0.141 118.544 118.700 -0.026 0.000 2.758 236 N HA -0.142 4.602 4.740 0.005 0.000 0.248 236 N C 0.224 175.743 175.510 0.015 0.000 1.076 236 N CA 0.859 53.902 53.050 -0.011 0.000 0.696 236 N CB -1.060 37.412 38.487 -0.025 0.000 0.979 236 N HN 0.421 nan 8.380 nan 0.000 0.550 237 G N 0.464 109.302 108.800 0.063 0.000 2.354 237 G HA2 0.229 4.192 3.960 0.005 0.000 0.266 237 G HA3 0.229 4.192 3.960 0.005 0.000 0.266 237 G C -0.105 174.974 174.900 0.298 0.000 1.242 237 G CA -0.362 44.879 45.100 0.234 0.000 0.923 237 G HN 0.377 nan 8.290 nan 0.000 0.476 238 N N 2.322 121.141 118.700 0.199 0.000 2.501 238 N HA 0.097 4.841 4.740 0.005 0.000 0.245 238 N C -1.163 174.246 175.510 -0.168 0.000 0.974 238 N CA -0.606 52.451 53.050 0.012 0.000 0.941 238 N CB 1.902 40.288 38.487 -0.169 0.000 1.122 238 N HN 0.473 nan 8.380 nan 0.000 0.507 239 D N 2.452 122.631 120.400 -0.369 0.000 2.351 239 D HA 0.063 4.706 4.640 0.005 0.000 0.251 239 D C 1.508 177.575 176.300 -0.389 0.000 1.137 239 D CA -0.409 53.140 54.000 -0.752 0.000 0.879 239 D CB 1.006 41.514 40.800 -0.488 0.000 1.181 239 D HN 0.521 nan 8.370 nan 0.000 0.448 240 I N 1.526 121.850 120.570 -0.410 0.000 2.617 240 I HA -0.039 4.134 4.170 0.005 0.000 0.256 240 I C 1.586 177.510 176.117 -0.323 0.000 1.167 240 I CA 0.277 61.319 61.300 -0.430 0.000 1.469 240 I CB -0.075 37.646 38.000 -0.464 0.000 1.098 240 I HN 0.104 nan 8.210 nan 0.000 0.436 241 R N 1.473 121.855 120.500 -0.197 0.000 2.316 241 R HA 0.019 4.362 4.340 0.005 0.000 0.202 241 R C 1.105 177.376 176.300 -0.048 0.000 1.029 241 R CA 0.499 56.557 56.100 -0.068 0.000 1.018 241 R CB -0.886 29.392 30.300 -0.035 0.000 0.888 241 R HN 0.503 nan 8.270 nan 0.000 0.471 242 N N 0.174 118.814 118.700 -0.100 0.000 2.395 242 N HA 0.005 4.748 4.740 0.005 0.000 0.175 242 N C 0.215 175.695 175.510 -0.050 0.000 1.029 242 N CA 0.300 53.315 53.050 -0.057 0.000 0.897 242 N CB 0.077 38.529 38.487 -0.058 0.000 0.991 242 N HN 0.000 nan 8.380 nan 0.000 0.441 243 L N 1.274 122.420 121.223 -0.128 0.000 2.452 243 L HA 0.085 4.428 4.340 0.005 0.000 0.267 243 L C 1.582 178.527 176.870 0.124 0.000 1.188 243 L CA 0.401 55.174 54.840 -0.111 0.000 0.821 243 L CB 0.719 42.482 42.059 -0.492 0.000 1.102 243 L HN 0.278 nan 8.230 nan 0.000 0.470 244 E N 1.203 121.508 120.200 0.175 0.000 2.182 244 E HA 0.038 4.392 4.350 0.005 0.000 0.195 244 E C 1.332 178.039 176.600 0.179 0.000 0.933 244 E CA -0.327 56.173 56.400 0.168 0.000 0.940 244 E CB -0.194 29.555 29.700 0.080 0.000 0.945 244 E HN 0.405 nan 8.360 nan 0.000 0.477 245 K N 1.079 121.576 120.400 0.162 0.000 2.186 245 K HA -0.055 4.268 4.320 0.005 0.000 0.202 245 K C 2.178 178.800 176.600 0.037 0.000 1.052 245 K CA 0.937 57.266 56.287 0.070 0.000 0.965 245 K CB -0.190 32.343 32.500 0.054 0.000 0.746 245 K HN 0.282 nan 8.250 nan 0.000 0.457 246 F N 1.937 121.843 119.950 -0.074 0.000 2.106 246 F HA -0.136 4.395 4.527 0.005 0.000 0.299 246 F C 0.804 176.535 175.800 -0.115 0.000 1.082 246 F CA 0.614 58.551 58.000 -0.104 0.000 1.244 246 F CB -1.543 37.368 39.000 -0.147 0.000 0.997 246 F HN -0.059 nan 8.300 nan 0.000 0.486 247 A N 1.894 123.964 122.820 -1.250 0.000 2.526 247 A HA 0.001 4.324 4.320 0.005 0.000 0.267 247 A C 0.140 177.414 177.584 -0.516 0.000 1.095 247 A CA 0.345 51.678 52.037 -1.174 0.000 0.775 247 A CB -0.805 17.610 19.000 -0.975 0.000 1.036 247 A HN 0.481 nan 8.150 nan 0.000 0.510 248 D N 3.298 123.461 120.400 -0.395 0.000 2.365 248 D HA 0.065 4.708 4.640 0.005 0.000 0.237 248 D C 1.379 177.546 176.300 -0.222 0.000 1.190 248 D CA -0.074 53.781 54.000 -0.242 0.000 0.867 248 D CB 0.633 41.323 40.800 -0.184 0.000 1.050 248 D HN 0.755 nan 8.370 nan 0.000 0.491 249 E N 2.522 122.609 120.200 -0.188 0.000 2.219 249 E HA -0.235 4.118 4.350 0.005 0.000 0.198 249 E C 0.603 177.132 176.600 -0.119 0.000 0.998 249 E CA 0.920 57.229 56.400 -0.152 0.000 0.818 249 E CB 0.171 29.799 29.700 -0.119 0.000 0.741 249 E HN 0.368 nan 8.360 nan 0.000 0.477 250 D N 1.116 121.447 120.400 -0.115 0.000 2.097 250 D HA -0.067 4.576 4.640 0.005 0.000 0.197 250 D C 2.160 178.388 176.300 -0.120 0.000 0.984 250 D CA 0.854 54.793 54.000 -0.103 0.000 0.826 250 D CB -0.117 40.627 40.800 -0.093 0.000 0.973 250 D HN 0.234 nan 8.370 nan 0.000 0.460 251 L N 0.668 121.810 121.223 -0.136 0.000 2.083 251 L HA -0.147 4.196 4.340 0.005 0.000 0.209 251 L C 2.569 179.380 176.870 -0.098 0.000 1.083 251 L CA 0.578 55.335 54.840 -0.139 0.000 0.752 251 L CB -0.225 41.745 42.059 -0.148 0.000 0.899 251 L HN -0.056 nan 8.230 nan 0.000 0.433 252 V N -0.226 119.620 119.914 -0.113 0.000 2.343 252 V HA -0.318 3.805 4.120 0.005 0.000 0.247 252 V C 2.655 178.761 176.094 0.021 0.000 1.051 252 V CA 1.863 64.134 62.300 -0.049 0.000 1.036 252 V CB -0.635 31.108 31.823 -0.133 0.000 0.654 252 V HN 0.461 nan 8.190 nan 0.000 0.451 253 R N -0.209 120.267 120.500 -0.039 0.000 2.083 253 R HA -0.161 4.183 4.340 0.005 0.000 0.237 253 R C 2.198 178.459 176.300 -0.066 0.000 1.137 253 R CA 1.787 57.865 56.100 -0.036 0.000 0.951 253 R CB -0.256 30.012 30.300 -0.053 0.000 0.851 253 R HN 0.482 nan 8.270 nan 0.000 0.434 254 L N -0.804 120.336 121.223 -0.138 0.000 2.240 254 L HA -0.100 4.243 4.340 0.005 0.000 0.211 254 L C 2.295 179.043 176.870 -0.204 0.000 1.106 254 L CA 0.666 55.337 54.840 -0.282 0.000 0.793 254 L CB -0.579 41.147 42.059 -0.556 0.000 0.927 254 L HN 0.237 nan 8.230 nan 0.000 0.446 255 Y N 1.473 121.657 120.300 -0.193 0.000 2.145 255 Y HA -0.227 4.326 4.550 0.005 0.000 0.286 255 Y C 2.488 178.338 175.900 -0.083 0.000 1.145 255 Y CA 1.603 59.625 58.100 -0.131 0.000 1.148 255 Y CB -0.239 38.163 38.460 -0.097 0.000 0.981 255 Y HN 0.173 nan 8.280 nan 0.000 0.507 256 N N 0.524 119.173 118.700 -0.086 0.000 2.166 256 N HA -0.230 4.513 4.740 0.005 0.000 0.186 256 N C 1.913 177.327 175.510 -0.159 0.000 1.019 256 N CA 1.543 54.515 53.050 -0.130 0.000 0.856 256 N CB -0.535 37.980 38.487 0.048 0.000 0.993 256 N HN 0.616 nan 8.380 nan 0.000 0.426 257 Q N 0.776 120.507 119.800 -0.115 0.000 2.096 257 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 257 Q C 1.188 177.133 176.000 -0.091 0.000 0.982 257 Q CA 1.236 56.994 55.803 -0.076 0.000 0.850 257 Q CB 0.199 28.913 28.738 -0.040 0.000 0.901 257 Q HN 0.264 nan 8.270 nan 0.000 0.422 258 E N 0.249 120.367 120.200 -0.137 0.000 2.112 258 E HA -0.117 4.236 4.350 0.005 0.000 0.190 258 E C 2.023 178.527 176.600 -0.159 0.000 0.979 258 E CA 0.423 56.757 56.400 -0.110 0.000 0.814 258 E CB -0.136 29.508 29.700 -0.093 0.000 0.762 258 E HN 0.303 nan 8.360 nan 0.000 0.460 259 L N 0.514 121.564 121.223 -0.289 0.000 1.988 259 L HA -0.129 4.215 4.340 0.005 0.000 0.207 259 L C 2.235 179.081 176.870 -0.040 0.000 1.071 259 L CA 1.343 56.029 54.840 -0.256 0.000 0.744 259 L CB -0.305 41.437 42.059 -0.529 0.000 0.893 259 L HN -0.111 nan 8.230 nan 0.000 0.433 260 V N -0.895 118.962 119.914 -0.094 0.000 2.379 260 V HA -0.096 4.028 4.120 0.005 0.000 0.243 260 V C 2.272 178.426 176.094 0.099 0.000 1.035 260 V CA 1.716 63.998 62.300 -0.030 0.000 1.035 260 V CB -0.519 31.049 31.823 -0.425 0.000 0.673 260 V HN 0.434 nan 8.190 nan 0.000 0.457 261 E N -0.251 119.869 120.200 -0.134 0.000 2.075 261 E HA 0.008 4.361 4.350 0.005 0.000 0.190 261 E C 2.410 178.627 176.600 -0.638 0.000 0.969 261 E CA 0.359 56.606 56.400 -0.255 0.000 0.815 261 E CB 0.002 29.608 29.700 -0.158 0.000 0.776 261 E HN 0.277 nan 8.360 nan 0.000 0.457 262 R N -0.083 120.165 120.500 -0.419 0.000 2.210 262 R HA -0.025 4.319 4.340 0.005 0.000 0.203 262 R C -0.053 176.053 176.300 -0.324 0.000 1.010 262 R CA 0.230 56.086 56.100 -0.407 0.000 1.008 262 R CB 0.043 30.213 30.300 -0.216 0.000 0.923 262 R HN 0.319 nan 8.270 nan 0.000 0.469 263 W N 0.683 121.956 121.300 -0.045 0.000 5.271 263 W HA -0.222 4.441 4.660 0.005 0.000 0.364 263 W C -0.073 176.389 176.519 -0.095 0.000 1.342 263 W CA -0.137 57.166 57.345 -0.070 0.000 0.899 263 W CB -2.979 26.464 29.460 -0.028 0.000 2.450 263 W HN 0.087 nan 8.180 nan 0.000 1.508 264 N N 1.789 120.509 118.700 0.033 0.000 2.645 264 N HA 0.195 4.938 4.740 0.005 0.000 0.233 264 N C 0.905 176.385 175.510 -0.050 0.000 1.058 264 N CA -0.210 52.832 53.050 -0.012 0.000 0.942 264 N CB 0.419 38.872 38.487 -0.056 0.000 1.210 264 N HN -0.136 nan 8.380 nan 0.000 0.512 265 L N 1.883 123.077 121.223 -0.047 0.000 2.201 265 L HA -0.017 4.326 4.340 0.005 0.000 0.212 265 L C 2.111 178.910 176.870 -0.119 0.000 1.105 265 L CA 0.995 55.766 54.840 -0.116 0.000 0.775 265 L CB -1.663 40.282 42.059 -0.190 0.000 0.913 265 L HN 0.504 nan 8.230 nan 0.000 0.440 266 A N 0.063 122.820 122.820 -0.105 0.000 1.898 266 A HA -0.057 4.266 4.320 0.005 0.000 0.216 266 A C 2.571 180.018 177.584 -0.228 0.000 1.181 266 A CA 1.568 53.495 52.037 -0.183 0.000 0.620 266 A CB -0.473 18.314 19.000 -0.355 0.000 0.819 266 A HN 0.354 nan 8.150 nan 0.000 0.442 267 A N 0.029 122.717 122.820 -0.219 0.000 1.858 267 A HA 0.166 4.490 4.320 0.005 0.000 0.216 267 A C 2.534 180.074 177.584 -0.074 0.000 1.190 267 A CA 2.138 54.091 52.037 -0.140 0.000 0.617 267 A CB -1.186 17.781 19.000 -0.055 0.000 0.827 267 A HN 1.122 nan 8.150 nan 0.000 0.443 268 A N -0.806 121.961 122.820 -0.087 0.000 1.948 268 A HA -0.184 4.140 4.320 0.005 0.000 0.220 268 A C 2.491 180.120 177.584 0.075 0.000 1.177 268 A CA 2.445 54.444 52.037 -0.062 0.000 0.636 268 A CB -0.929 17.931 19.000 -0.234 0.000 0.815 268 A HN 0.567 nan 8.150 nan 0.000 0.449 269 S N -0.784 114.914 115.700 -0.002 0.000 2.371 269 S HA -0.138 4.336 4.470 0.005 0.000 0.224 269 S C 1.690 176.240 174.600 -0.083 0.000 1.029 269 S CA 1.254 59.452 58.200 -0.003 0.000 0.978 269 S CB -0.498 62.707 63.200 0.008 0.000 0.833 269 S HN 0.567 nan 8.310 nan 0.000 0.466 270 D N 1.452 121.795 120.400 -0.096 0.000 2.133 270 D HA -0.131 4.512 4.640 0.005 0.000 0.192 270 D C 1.836 178.088 176.300 -0.080 0.000 1.001 270 D CA 1.428 55.370 54.000 -0.098 0.000 0.844 270 D CB -0.419 40.338 40.800 -0.071 0.000 0.944 270 D HN 0.461 nan 8.370 nan 0.000 0.447 271 I N 0.174 120.719 120.570 -0.043 0.000 2.179 271 I HA -0.234 3.939 4.170 0.005 0.000 0.242 271 I C 2.374 178.446 176.117 -0.075 0.000 1.088 271 I CA 0.499 61.774 61.300 -0.042 0.000 1.357 271 I CB -0.088 37.910 38.000 -0.004 0.000 1.051 271 I HN -0.007 nan 8.210 nan 0.000 0.409 272 L N 1.497 122.679 121.223 -0.068 0.000 2.156 272 L HA -0.148 4.196 4.340 0.005 0.000 0.208 272 L C 2.733 179.460 176.870 -0.238 0.000 1.095 272 L CA 1.514 56.243 54.840 -0.186 0.000 0.770 272 L CB -0.640 41.297 42.059 -0.203 0.000 0.914 272 L HN 0.201 nan 8.230 nan 0.000 0.439 273 R N -0.697 119.651 120.500 -0.252 0.000 2.066 273 R HA -0.170 4.174 4.340 0.005 0.000 0.232 273 R C 2.189 178.385 176.300 -0.173 0.000 1.131 273 R CA 1.944 57.842 56.100 -0.338 0.000 0.955 273 R CB -1.210 28.562 30.300 -0.880 0.000 0.851 273 R HN 0.325 nan 8.270 nan 0.000 0.432 274 I N 1.721 122.214 120.570 -0.128 0.000 2.315 274 I HA -0.209 3.964 4.170 0.005 0.000 0.248 274 I C 2.485 178.563 176.117 -0.064 0.000 1.117 274 I CA 1.519 62.785 61.300 -0.056 0.000 1.404 274 I CB -0.247 37.715 38.000 -0.064 0.000 1.071 274 I HN 0.369 nan 8.210 nan 0.000 0.419 275 S N -0.306 115.334 115.700 -0.099 0.000 2.382 275 S HA -0.177 4.297 4.470 0.005 0.000 0.228 275 S C 2.047 176.603 174.600 -0.073 0.000 1.027 275 S CA 1.359 59.508 58.200 -0.085 0.000 0.991 275 S CB -0.174 62.971 63.200 -0.092 0.000 0.823 275 S HN 0.354 nan 8.310 nan 0.000 0.469 276 M N 0.839 120.347 119.600 -0.154 0.000 2.156 276 M HA 0.142 4.625 4.480 0.005 0.000 0.264 276 M C 2.186 178.545 176.300 0.099 0.000 1.067 276 M CA 0.988 56.161 55.300 -0.211 0.000 1.131 276 M CB -1.493 30.716 32.600 -0.651 0.000 1.368 276 M HN 0.352 nan 8.290 nan 0.000 0.416 277 L N -0.140 121.181 121.223 0.163 0.000 2.042 277 L HA -0.262 4.081 4.340 0.005 0.000 0.210 277 L C 2.677 179.617 176.870 0.116 0.000 1.076 277 L CA 1.356 56.313 54.840 0.195 0.000 0.749 277 L CB -0.649 41.490 42.059 0.134 0.000 0.893 277 L HN 0.345 nan 8.230 nan 0.000 0.432 278 K N 0.125 120.559 120.400 0.058 0.000 2.002 278 K HA -0.264 4.059 4.320 0.005 0.000 0.209 278 K C 2.082 178.710 176.600 0.047 0.000 1.048 278 K CA 1.905 58.212 56.287 0.033 0.000 0.930 278 K CB 0.054 32.549 32.500 -0.008 0.000 0.714 278 K HN 0.077 nan 8.250 nan 0.000 0.438 279 E N 0.695 120.926 120.200 0.051 0.000 2.072 279 E HA -0.154 4.199 4.350 0.005 0.000 0.190 279 E C 1.414 178.067 176.600 0.089 0.000 0.982 279 E CA 1.692 58.129 56.400 0.062 0.000 0.803 279 E CB -0.033 29.706 29.700 0.065 0.000 0.755 279 E HN 0.276 nan 8.360 nan 0.000 0.453 280 D N -1.168 119.317 120.400 0.142 0.000 2.379 280 D HA 0.186 4.829 4.640 0.005 0.000 0.218 280 D C 0.096 176.496 176.300 0.167 0.000 1.006 280 D CA 1.191 55.313 54.000 0.203 0.000 0.893 280 D CB 0.494 41.525 40.800 0.385 0.000 1.019 280 D HN 0.264 nan 8.370 nan 0.000 0.503 281 G N -1.138 107.750 108.800 0.147 0.000 2.731 281 G HA2 0.371 4.335 3.960 0.005 0.000 0.686 281 G HA3 0.371 4.335 3.960 0.005 0.000 0.686 281 G C 0.468 175.366 174.900 -0.003 0.000 1.395 281 G CA -0.288 44.856 45.100 0.073 0.000 0.870 281 G HN 0.982 nan 8.290 nan 0.000 0.591 282 G N -1.233 107.552 108.800 -0.024 0.000 2.225 282 G HA2 0.491 4.454 3.960 0.005 0.000 0.203 282 G HA3 0.491 4.454 3.960 0.005 0.000 0.203 282 G C -0.761 174.109 174.900 -0.051 0.000 1.335 282 G CA 0.405 45.469 45.100 -0.060 0.000 1.183 282 G HN 2.112 nan 8.290 nan 0.000 0.488 283 V N 0.833 120.685 119.914 -0.104 0.000 2.487 283 V HA 0.627 4.750 4.120 0.005 0.000 0.298 283 V C -0.717 175.292 176.094 -0.142 0.000 1.028 283 V CA -0.602 61.661 62.300 -0.062 0.000 0.860 283 V CB 1.348 33.121 31.823 -0.084 0.000 0.991 283 V HN 0.972 nan 8.190 nan 0.000 0.427 284 Y N 5.837 126.052 120.300 -0.142 0.000 2.387 284 Y HA 0.827 5.380 4.550 0.005 0.000 0.336 284 Y C -0.928 174.774 175.900 -0.331 0.000 1.067 284 Y CA -0.747 57.241 58.100 -0.187 0.000 1.114 284 Y CB 1.457 39.902 38.460 -0.024 0.000 1.208 284 Y HN 0.573 nan 8.280 nan 0.000 0.458 285 L N 4.836 125.017 121.223 -1.737 0.000 2.409 285 L HA 0.370 4.713 4.340 0.005 0.000 0.262 285 L C -1.010 175.007 176.870 -1.421 0.000 0.992 285 L CA -1.178 52.828 54.840 -1.389 0.000 0.817 285 L CB 2.049 43.304 42.059 -1.340 0.000 1.350 285 L HN 0.600 nan 8.230 nan 0.000 0.411 286 D N 0.355 120.425 120.400 -0.551 0.000 2.362 286 D HA 0.111 4.754 4.640 0.005 0.000 0.242 286 D C 1.021 177.397 176.300 0.126 0.000 1.132 286 D CA -0.124 53.831 54.000 -0.075 0.000 0.907 286 D CB 2.003 42.869 40.800 0.110 0.000 1.195 286 D HN 0.386 nan 8.370 nan 0.000 0.429 287 V N -0.665 119.429 119.914 0.301 0.000 3.305 287 V HA -0.093 4.030 4.120 0.005 0.000 0.269 287 V C 0.780 176.975 176.094 0.168 0.000 1.157 287 V CA 1.083 63.576 62.300 0.322 0.000 1.157 287 V CB -0.610 31.350 31.823 0.229 0.000 0.772 287 V HN 0.423 nan 8.190 nan 0.000 0.498 288 D N -1.317 119.184 120.400 0.169 0.000 2.368 288 D HA 0.161 4.805 4.640 0.005 0.000 0.218 288 D C 0.551 177.102 176.300 0.419 0.000 1.112 288 D CA -0.134 53.955 54.000 0.148 0.000 0.834 288 D CB -0.084 40.760 40.800 0.074 0.000 0.953 288 D HN 0.351 nan 8.370 nan 0.000 0.505 289 M N 0.876 120.723 119.600 0.413 0.000 2.264 289 M HA 0.411 4.895 4.480 0.005 0.000 0.352 289 M C -0.167 176.474 176.300 0.568 0.000 1.173 289 M CA -0.557 54.975 55.300 0.386 0.000 1.075 289 M CB 1.941 34.663 32.600 0.204 0.000 1.621 289 M HN -0.064 nan 8.290 nan 0.000 0.457 290 L N 3.695 125.110 121.223 0.319 0.000 2.313 290 L HA 0.576 4.919 4.340 0.005 0.000 0.268 290 L C -2.092 174.618 176.870 -0.266 0.000 1.010 290 L CA -1.920 52.894 54.840 -0.042 0.000 0.814 290 L CB 1.952 43.864 42.059 -0.246 0.000 1.304 290 L HN 0.390 nan 8.230 nan 0.000 0.441 291 P HA 0.064 nan 4.420 nan 0.000 0.271 291 P C -0.347 176.765 177.300 -0.315 0.000 1.233 291 P CA -0.294 62.062 63.100 -1.241 0.000 0.789 291 P CB 0.380 31.087 31.700 -1.655 0.000 0.951 292 G N 0.717 109.456 108.800 -0.103 0.000 2.544 292 G HA2 0.328 4.291 3.960 0.005 0.000 0.242 292 G HA3 0.328 4.291 3.960 0.005 0.000 0.242 292 G C -0.312 174.674 174.900 0.144 0.000 1.247 292 G CA -0.509 44.638 45.100 0.078 0.000 0.840 292 G HN 0.384 nan 8.290 nan 0.000 0.578 293 I N 1.276 121.902 120.570 0.093 0.000 2.395 293 I HA 0.069 4.243 4.170 0.005 0.000 0.289 293 I C 0.552 176.637 176.117 -0.054 0.000 1.023 293 I CA -0.540 60.743 61.300 -0.027 0.000 1.350 293 I CB 1.373 39.325 38.000 -0.079 0.000 1.409 293 I HN 0.305 nan 8.210 nan 0.000 0.507 294 Q N 7.194 126.922 119.800 -0.120 0.000 2.320 294 Q HA -0.050 4.293 4.340 0.005 0.000 0.311 294 Q C -1.525 174.416 176.000 -0.097 0.000 1.083 294 Q CA -0.705 55.037 55.803 -0.101 0.000 1.001 294 Q CB 0.352 29.005 28.738 -0.141 0.000 1.074 294 Q HN 0.401 nan 8.270 nan 0.000 0.379 295 P HA -0.219 nan 4.420 nan 0.000 0.214 295 P C 0.475 177.767 177.300 -0.014 0.000 1.164 295 P CA 1.401 64.502 63.100 0.001 0.000 0.942 295 P CB 0.193 31.903 31.700 0.016 0.000 0.791 296 D N -1.488 118.894 120.400 -0.030 0.000 2.350 296 D HA -0.080 4.563 4.640 0.005 0.000 0.216 296 D C 1.864 178.129 176.300 -0.058 0.000 0.968 296 D CA 0.318 54.303 54.000 -0.025 0.000 0.894 296 D CB -0.658 40.129 40.800 -0.023 0.000 0.909 296 D HN 0.060 nan 8.370 nan 0.000 0.520 297 L N -0.159 120.968 121.223 -0.160 0.000 1.956 297 L HA -0.183 4.160 4.340 0.005 0.000 0.216 297 L C 1.121 177.896 176.870 -0.159 0.000 1.073 297 L CA 1.729 56.374 54.840 -0.324 0.000 0.762 297 L CB -0.278 41.345 42.059 -0.727 0.000 0.889 297 L HN -0.094 nan 8.230 nan 0.000 0.433 298 F N -0.659 119.302 119.950 0.019 0.000 2.750 298 F HA 0.274 4.804 4.527 0.005 0.000 0.297 298 F C 1.766 177.609 175.800 0.072 0.000 1.138 298 F CA -0.483 57.529 58.000 0.019 0.000 1.346 298 F CB -0.893 38.150 39.000 0.071 0.000 0.965 298 F HN 0.086 nan 8.300 nan 0.000 0.514 299 K N 0.577 121.092 120.400 0.192 0.000 2.097 299 K HA -0.124 4.199 4.320 0.005 0.000 0.205 299 K C 2.088 178.755 176.600 0.112 0.000 1.050 299 K CA 1.597 57.969 56.287 0.142 0.000 0.938 299 K CB 0.120 32.669 32.500 0.080 0.000 0.718 299 K HN 0.305 nan 8.250 nan 0.000 0.442 300 S N 0.133 115.884 115.700 0.086 0.000 2.522 300 S HA 0.039 4.512 4.470 0.005 0.000 0.227 300 S C 0.776 175.398 174.600 0.036 0.000 0.986 300 S CA 0.015 58.243 58.200 0.047 0.000 0.929 300 S CB -0.342 62.873 63.200 0.026 0.000 0.769 300 S HN 0.161 nan 8.310 nan 0.000 0.529 301 I N 3.283 123.891 120.570 0.063 0.000 2.301 301 I HA 0.257 4.430 4.170 0.005 0.000 0.292 301 I C -0.492 175.708 176.117 0.138 0.000 1.046 301 I CA -0.558 60.767 61.300 0.041 0.000 1.282 301 I CB 0.416 38.339 38.000 -0.128 0.000 1.409 301 I HN 0.023 nan 8.210 nan 0.000 0.484 302 N N 6.636 125.353 118.700 0.030 0.000 2.458 302 N HA 0.064 4.807 4.740 0.005 0.000 0.270 302 N C -0.049 175.289 175.510 -0.287 0.000 1.102 302 N CA -0.296 52.706 53.050 -0.079 0.000 0.967 302 N CB 1.194 39.634 38.487 -0.079 0.000 1.078 302 N HN 0.501 nan 8.380 nan 0.000 0.471 303 K N 3.995 124.005 120.400 -0.651 0.000 2.430 303 K HA 0.048 4.371 4.320 0.005 0.000 0.280 303 K C -2.027 174.199 176.600 -0.623 0.000 1.063 303 K CA -0.904 54.590 56.287 -1.320 0.000 1.071 303 K CB 0.204 31.820 32.500 -1.473 0.000 0.899 303 K HN 0.301 nan 8.250 nan 0.000 0.473 304 P HA -0.095 nan 4.420 nan 0.000 0.258 304 P C -0.347 176.846 177.300 -0.178 0.000 1.172 304 P CA 0.283 63.269 63.100 -0.190 0.000 0.762 304 P CB 0.483 32.148 31.700 -0.059 0.000 0.764 305 D N 1.868 122.189 120.400 -0.131 0.000 2.265 305 D HA -0.126 4.517 4.640 0.005 0.000 0.208 305 D C 1.533 177.792 176.300 -0.068 0.000 0.977 305 D CA 1.550 55.487 54.000 -0.106 0.000 0.871 305 D CB 0.021 40.775 40.800 -0.077 0.000 0.925 305 D HN 0.441 nan 8.370 nan 0.000 0.485 306 S N -0.067 115.605 115.700 -0.046 0.000 2.603 306 S HA 0.051 4.524 4.470 0.005 0.000 0.220 306 S C 0.711 175.309 174.600 -0.003 0.000 0.967 306 S CA -0.289 57.900 58.200 -0.019 0.000 0.920 306 S CB -0.174 63.021 63.200 -0.009 0.000 0.773 306 S HN 0.081 nan 8.310 nan 0.000 0.529 307 I N 2.811 123.374 120.570 -0.011 0.000 2.404 307 I HA 0.272 4.445 4.170 0.005 0.000 0.293 307 I C 0.484 176.623 176.117 0.036 0.000 0.992 307 I CA -0.838 60.484 61.300 0.037 0.000 1.149 307 I CB 2.091 40.147 38.000 0.094 0.000 1.315 307 I HN 0.139 nan 8.210 nan 0.000 0.446 308 T N 1.204 115.804 114.554 0.076 0.000 2.855 308 T HA 0.038 4.392 4.350 0.005 0.000 0.314 308 T C 1.040 175.816 174.700 0.126 0.000 1.077 308 T CA -0.507 61.643 62.100 0.083 0.000 1.095 308 T CB 0.581 69.503 68.868 0.090 0.000 0.987 308 T HN 0.492 nan 8.240 nan 0.000 0.546 309 N N 0.914 119.679 118.700 0.108 0.000 2.223 309 N HA -0.091 4.652 4.740 0.005 0.000 0.185 309 N C 1.953 177.591 175.510 0.215 0.000 1.016 309 N CA 1.345 54.489 53.050 0.157 0.000 0.863 309 N CB -0.622 37.932 38.487 0.112 0.000 0.983 309 N HN 0.703 nan 8.380 nan 0.000 0.429 310 T N 0.294 114.948 114.554 0.167 0.000 2.732 310 T HA -0.020 4.333 4.350 0.005 0.000 0.261 310 T C 2.141 176.944 174.700 0.172 0.000 1.040 310 T CA 1.088 63.282 62.100 0.156 0.000 1.145 310 T CB -0.245 68.694 68.868 0.119 0.000 0.866 310 T HN 0.167 nan 8.240 nan 0.000 0.427 311 S N 0.300 116.104 115.700 0.174 0.000 2.382 311 S HA -0.093 4.381 4.470 0.005 0.000 0.228 311 S C 1.604 176.339 174.600 0.226 0.000 1.027 311 S CA 0.736 59.038 58.200 0.169 0.000 0.991 311 S CB -0.390 62.898 63.200 0.148 0.000 0.823 311 S HN 0.582 nan 8.310 nan 0.000 0.469 312 W N 2.447 123.794 121.300 0.079 0.000 2.355 312 W HA -0.125 4.540 4.660 0.008 0.000 0.309 312 W C 1.689 178.284 176.519 0.127 0.000 1.206 312 W CA 1.198 58.605 57.345 0.103 0.000 1.284 312 W CB -0.103 29.423 29.460 0.110 0.000 1.145 312 W HN 0.276 nan 8.180 nan 0.000 0.502 313 E N 0.167 120.505 120.200 0.230 0.000 2.153 313 E HA -0.247 4.106 4.350 0.005 0.000 0.194 313 E C 2.088 178.730 176.600 0.071 0.000 0.988 313 E CA 1.399 57.877 56.400 0.130 0.000 0.811 313 E CB -0.754 29.051 29.700 0.176 0.000 0.746 313 E HN 0.430 nan 8.360 nan 0.000 0.466 314 M N -0.115 119.536 119.600 0.084 0.000 2.156 314 M HA -0.093 4.390 4.480 0.005 0.000 0.264 314 M C 2.206 178.518 176.300 0.020 0.000 1.067 314 M CA 1.034 56.378 55.300 0.073 0.000 1.131 314 M CB -0.038 32.611 32.600 0.081 0.000 1.368 314 M HN 0.033 nan 8.290 nan 0.000 0.416 315 I N 0.046 120.587 120.570 -0.049 0.000 2.179 315 I HA -0.335 3.838 4.170 0.005 0.000 0.242 315 I C 2.168 178.098 176.117 -0.311 0.000 1.088 315 I CA 1.373 62.578 61.300 -0.158 0.000 1.357 315 I CB -0.374 37.488 38.000 -0.230 0.000 1.051 315 I HN 0.206 nan 8.210 nan 0.000 0.409 316 K N 0.468 120.662 120.400 -0.343 0.000 2.144 316 K HA -0.237 4.086 4.320 0.005 0.000 0.209 316 K C 2.029 178.606 176.600 -0.038 0.000 1.047 316 K CA 1.547 57.733 56.287 -0.168 0.000 0.927 316 K CB -0.283 32.226 32.500 0.015 0.000 0.716 316 K HN 0.333 nan 8.250 nan 0.000 0.454 317 L N 0.377 121.578 121.223 -0.037 0.000 2.068 317 L HA -0.147 4.197 4.340 0.005 0.000 0.204 317 L C 2.128 178.945 176.870 -0.089 0.000 1.076 317 L CA 1.172 55.995 54.840 -0.028 0.000 0.753 317 L CB -0.271 41.846 42.059 0.096 0.000 0.910 317 L HN 0.194 nan 8.230 nan 0.000 0.439 318 E N 0.295 120.499 120.200 0.005 0.000 2.153 318 E HA -0.216 4.137 4.350 0.005 0.000 0.194 318 E C 2.210 178.541 176.600 -0.449 0.000 0.988 318 E CA 1.064 57.448 56.400 -0.025 0.000 0.811 318 E CB -0.162 29.530 29.700 -0.013 0.000 0.746 318 E HN 0.492 nan 8.360 nan 0.000 0.466 319 A N 1.012 123.438 122.820 -0.657 0.000 1.930 319 A HA -0.148 4.175 4.320 0.005 0.000 0.217 319 A C 2.145 179.460 177.584 -0.447 0.000 1.175 319 A CA 0.975 52.424 52.037 -0.979 0.000 0.627 319 A CB -0.434 17.957 19.000 -1.016 0.000 0.815 319 A HN 0.135 nan 8.150 nan 0.000 0.443 320 I N -0.639 119.773 120.570 -0.264 0.000 2.252 320 I HA -0.198 3.975 4.170 0.005 0.000 0.245 320 I C 1.917 177.836 176.117 -0.330 0.000 1.102 320 I CA 0.979 62.140 61.300 -0.232 0.000 1.385 320 I CB -0.192 37.642 38.000 -0.278 0.000 1.064 320 I HN 0.232 nan 8.210 nan 0.000 0.414 321 M N 0.304 119.693 119.600 -0.352 0.000 2.563 321 M HA -0.007 4.476 4.480 0.005 0.000 0.231 321 M C 1.862 177.989 176.300 -0.288 0.000 1.136 321 M CA 0.847 55.952 55.300 -0.324 0.000 1.026 321 M CB -0.730 31.646 32.600 -0.373 0.000 1.597 321 M HN 0.235 nan 8.290 nan 0.000 0.495 322 K N 0.278 120.424 120.400 -0.424 0.000 2.063 322 K HA -0.063 4.260 4.320 0.005 0.000 0.204 322 K C 1.479 177.782 176.600 -0.495 0.000 1.039 322 K CA 1.151 57.112 56.287 -0.543 0.000 0.957 322 K CB 0.153 32.098 32.500 -0.925 0.000 0.764 322 K HN 0.073 nan 8.250 nan 0.000 0.447 323 Y N 0.973 121.122 120.300 -0.251 0.000 2.301 323 Y HA 0.091 4.644 4.550 0.005 0.000 0.295 323 Y C 2.077 177.832 175.900 -0.241 0.000 1.119 323 Y CA 0.641 58.625 58.100 -0.193 0.000 1.162 323 Y CB 0.221 38.593 38.460 -0.146 0.000 1.046 323 Y HN -0.067 nan 8.280 nan 0.000 0.538 324 K N 0.332 120.591 120.400 -0.235 0.000 2.262 324 K HA -0.028 4.295 4.320 0.005 0.000 0.200 324 K C 0.034 176.272 176.600 -0.602 0.000 1.049 324 K CA 0.643 56.619 56.287 -0.519 0.000 0.979 324 K CB -0.188 31.748 32.500 -0.940 0.000 0.773 324 K HN 0.361 nan 8.250 nan 0.000 0.474 325 E N 0.032 119.967 120.200 -0.443 0.000 2.297 325 E HA -0.226 4.128 4.350 0.005 0.000 0.228 325 E C -0.112 176.391 176.600 -0.162 0.000 1.213 325 E CA 0.088 56.336 56.400 -0.253 0.000 0.712 325 E CB -1.404 28.209 29.700 -0.144 0.000 1.202 325 E HN 0.271 nan 8.360 nan 0.000 0.376 326 Y N -0.909 119.346 120.300 -0.076 0.000 2.263 326 Y HA 0.082 4.636 4.550 0.005 0.000 0.292 326 Y C 1.392 177.251 175.900 -0.067 0.000 1.130 326 Y CA 0.755 58.816 58.100 -0.065 0.000 1.179 326 Y CB 0.281 38.708 38.460 -0.056 0.000 0.998 326 Y HN 0.133 nan 8.280 nan 0.000 0.532 327 I N 2.214 122.817 120.570 0.055 0.000 2.382 327 I HA 0.298 4.472 4.170 0.005 0.000 0.286 327 I C -2.557 173.599 176.117 0.065 0.000 1.002 327 I CA -2.227 59.103 61.300 0.049 0.000 1.135 327 I CB 1.611 39.622 38.000 0.019 0.000 1.288 327 I HN -0.210 nan 8.210 nan 0.000 0.448 328 P HA 0.283 nan 4.420 nan 0.000 0.281 328 P C 0.806 178.148 177.300 0.070 0.000 1.286 328 P CA 0.194 63.322 63.100 0.047 0.000 0.772 328 P CB 1.023 32.742 31.700 0.031 0.000 0.862 329 G N 2.461 111.302 108.800 0.068 0.000 2.284 329 G HA2 -0.249 3.714 3.960 0.005 0.000 0.201 329 G HA3 -0.249 3.714 3.960 0.005 0.000 0.201 329 G C -0.170 174.780 174.900 0.083 0.000 0.998 329 G CA -0.679 44.459 45.100 0.062 0.000 0.651 329 G HN 0.498 nan 8.290 nan 0.000 0.489 330 Y N 2.974 123.270 120.300 -0.007 0.000 2.721 330 Y HA 0.397 4.950 4.550 0.005 0.000 0.329 330 Y C 1.392 177.269 175.900 -0.039 0.000 1.211 330 Y CA 1.221 59.314 58.100 -0.011 0.000 1.512 330 Y CB 0.607 39.043 38.460 -0.039 0.000 1.249 330 Y HN 0.212 nan 8.280 nan 0.000 0.549 331 T N 3.282 117.636 114.554 -0.335 0.000 2.939 331 T HA 0.068 4.421 4.350 0.005 0.000 0.319 331 T C 0.782 175.412 174.700 -0.117 0.000 1.082 331 T CA 0.557 62.525 62.100 -0.219 0.000 1.133 331 T CB 0.127 68.843 68.868 -0.253 0.000 1.019 331 T HN 0.803 nan 8.240 nan 0.000 0.548 332 S N 2.817 118.484 115.700 -0.055 0.000 2.900 332 S HA 0.249 4.723 4.470 0.005 0.000 0.253 332 S C 1.414 176.034 174.600 0.034 0.000 1.029 332 S CA -0.554 57.642 58.200 -0.006 0.000 1.096 332 S CB 0.064 63.245 63.200 -0.032 0.000 1.067 332 S HN 0.787 nan 8.310 nan 0.000 0.610 333 K N 2.219 122.614 120.400 -0.008 0.000 2.074 333 K HA -0.171 4.152 4.320 0.005 0.000 0.209 333 K C 1.080 177.685 176.600 0.009 0.000 1.048 333 K CA 1.992 58.276 56.287 -0.005 0.000 0.926 333 K CB -0.238 32.248 32.500 -0.024 0.000 0.713 333 K HN 0.350 nan 8.250 nan 0.000 0.444 334 N N -0.051 118.659 118.700 0.016 0.000 2.270 334 N HA -0.109 4.634 4.740 0.005 0.000 0.181 334 N C 1.340 176.868 175.510 0.029 0.000 1.016 334 N CA 0.752 53.816 53.050 0.023 0.000 0.870 334 N CB -0.308 38.196 38.487 0.028 0.000 0.979 334 N HN 0.155 nan 8.380 nan 0.000 0.431 335 F N 1.683 121.564 119.950 -0.116 0.000 2.293 335 F HA -0.077 4.453 4.527 0.005 0.000 0.300 335 F C 1.097 176.834 175.800 -0.104 0.000 1.086 335 F CA 1.088 58.988 58.000 -0.167 0.000 1.375 335 F CB 0.090 38.947 39.000 -0.239 0.000 1.045 335 F HN -0.028 nan 8.300 nan 0.000 0.516 336 D N -0.305 120.071 120.400 -0.041 0.000 2.347 336 D HA -0.060 4.583 4.640 0.005 0.000 0.213 336 D C 2.214 178.452 176.300 -0.103 0.000 0.985 336 D CA 0.543 54.493 54.000 -0.085 0.000 0.879 336 D CB -0.136 40.661 40.800 -0.004 0.000 0.919 336 D HN 0.347 nan 8.370 nan 0.000 0.526 337 M N 0.240 119.787 119.600 -0.088 0.000 2.394 337 M HA 0.013 4.496 4.480 0.005 0.000 0.264 337 M C 1.060 177.311 176.300 -0.081 0.000 1.073 337 M CA 0.534 55.798 55.300 -0.060 0.000 1.111 337 M CB -0.266 32.319 32.600 -0.026 0.000 1.401 337 M HN -0.038 nan 8.290 nan 0.000 0.448 338 L N 0.718 121.846 121.223 -0.159 0.000 2.476 338 L HA 0.019 4.362 4.340 0.005 0.000 0.264 338 L C 0.479 177.278 176.870 -0.120 0.000 1.224 338 L CA -0.282 54.468 54.840 -0.150 0.000 0.821 338 L CB 0.081 41.966 42.059 -0.289 0.000 1.101 338 L HN 0.037 nan 8.230 nan 0.000 0.488 339 D N -0.011 120.352 120.400 -0.062 0.000 2.372 339 D HA -0.011 4.632 4.640 0.005 0.000 0.243 339 D C 0.986 177.259 176.300 -0.046 0.000 1.121 339 D CA 0.136 54.112 54.000 -0.039 0.000 0.898 339 D CB 0.957 41.751 40.800 -0.011 0.000 1.202 339 D HN 0.476 nan 8.370 nan 0.000 0.428 340 E N 1.439 121.622 120.200 -0.028 0.000 2.065 340 E HA -0.279 4.074 4.350 0.005 0.000 0.201 340 E C 1.334 177.940 176.600 0.010 0.000 1.016 340 E CA 1.247 57.641 56.400 -0.010 0.000 0.818 340 E CB 0.112 29.813 29.700 0.002 0.000 0.749 340 E HN 0.640 nan 8.360 nan 0.000 0.453 341 E N -0.052 120.153 120.200 0.009 0.000 2.204 341 E HA -0.150 4.204 4.350 0.005 0.000 0.195 341 E C 1.936 178.550 176.600 0.022 0.000 0.990 341 E CA 0.678 57.086 56.400 0.014 0.000 0.821 341 E CB 0.313 30.017 29.700 0.006 0.000 0.750 341 E HN 0.080 nan 8.360 nan 0.000 0.477 342 V N 0.710 120.642 119.914 0.030 0.000 2.446 342 V HA -0.188 3.935 4.120 0.005 0.000 0.244 342 V C 2.230 178.412 176.094 0.147 0.000 1.039 342 V CA 1.317 63.658 62.300 0.067 0.000 1.045 342 V CB -0.372 31.514 31.823 0.105 0.000 0.681 342 V HN 0.246 nan 8.190 nan 0.000 0.459 343 Q N 0.011 119.847 119.800 0.060 0.000 2.096 343 Q HA -0.207 4.136 4.340 0.005 0.000 0.204 343 Q C 2.402 178.606 176.000 0.340 0.000 0.982 343 Q CA 1.532 57.398 55.803 0.105 0.000 0.850 343 Q CB -0.218 28.465 28.738 -0.092 0.000 0.901 343 Q HN 0.554 nan 8.270 nan 0.000 0.422 344 R N -0.270 120.334 120.500 0.173 0.000 2.235 344 R HA 0.023 4.366 4.340 0.005 0.000 0.213 344 R C 2.176 178.508 176.300 0.054 0.000 1.059 344 R CA 0.473 56.640 56.100 0.112 0.000 0.997 344 R CB 0.055 30.389 30.300 0.057 0.000 0.884 344 R HN 0.061 nan 8.270 nan 0.000 0.462 345 S N 0.078 115.798 115.700 0.033 0.000 2.428 345 S HA -0.026 4.447 4.470 0.005 0.000 0.230 345 S C 1.180 175.668 174.600 -0.188 0.000 1.014 345 S CA 0.964 59.104 58.200 -0.101 0.000 0.957 345 S CB -0.008 63.083 63.200 -0.182 0.000 0.784 345 S HN 0.198 nan 8.310 nan 0.000 0.499 346 F N 1.362 121.323 119.950 0.020 0.000 2.262 346 F HA 0.155 4.685 4.527 0.005 0.000 0.292 346 F C 2.336 178.112 175.800 -0.040 0.000 1.081 346 F CA 0.644 58.637 58.000 -0.012 0.000 1.355 346 F CB -0.343 38.722 39.000 0.108 0.000 1.069 346 F HN 0.164 nan 8.300 nan 0.000 0.506 347 E N -0.351 119.840 120.200 -0.015 0.000 2.160 347 E HA -0.229 4.124 4.350 0.005 0.000 0.195 347 E C 2.345 178.782 176.600 -0.272 0.000 0.991 347 E CA 1.318 57.367 56.400 -0.585 0.000 0.810 347 E CB -0.133 29.230 29.700 -0.560 0.000 0.742 347 E HN 0.234 nan 8.360 nan 0.000 0.466 348 S N -0.770 114.864 115.700 -0.111 0.000 2.387 348 S HA -0.054 4.420 4.470 0.005 0.000 0.226 348 S C 1.886 176.466 174.600 -0.034 0.000 1.026 348 S CA 1.058 59.217 58.200 -0.069 0.000 0.972 348 S CB -0.102 63.069 63.200 -0.047 0.000 0.814 348 S HN 0.407 nan 8.310 nan 0.000 0.477 349 A N 0.707 123.540 122.820 0.021 0.000 2.021 349 A HA 0.346 4.669 4.320 0.005 0.000 0.216 349 A C 1.840 179.457 177.584 0.056 0.000 1.163 349 A CA 0.486 52.568 52.037 0.074 0.000 0.676 349 A CB -0.370 18.757 19.000 0.211 0.000 0.818 349 A HN 0.553 nan 8.150 nan 0.000 0.453 350 L N -0.410 120.845 121.223 0.053 0.000 2.591 350 L HA 0.066 4.409 4.340 0.005 0.000 0.228 350 L C 2.185 179.014 176.870 -0.068 0.000 1.133 350 L CA 0.108 54.947 54.840 -0.001 0.000 0.880 350 L CB -0.025 42.050 42.059 0.027 0.000 1.033 350 L HN 0.256 nan 8.230 nan 0.000 0.450 351 S N 0.056 115.709 115.700 -0.079 0.000 2.325 351 S HA -0.089 4.384 4.470 0.005 0.000 0.214 351 S C 1.543 176.114 174.600 -0.049 0.000 1.031 351 S CA 1.343 59.494 58.200 -0.082 0.000 0.972 351 S CB 0.003 63.153 63.200 -0.083 0.000 0.908 351 S HN 0.523 nan 8.310 nan 0.000 0.453 352 S N 1.649 117.326 115.700 -0.038 0.000 2.849 352 S HA 0.335 4.808 4.470 0.005 0.000 0.244 352 S C -0.323 174.261 174.600 -0.027 0.000 1.297 352 S CA -0.425 57.758 58.200 -0.028 0.000 1.241 352 S CB -0.249 62.936 63.200 -0.024 0.000 0.958 352 S HN 0.032 nan 8.310 nan 0.000 0.489 353 K N 1.101 121.485 120.400 -0.028 0.000 2.463 353 K HA 0.465 4.788 4.320 0.005 0.000 0.255 353 K C 0.034 176.627 176.600 -0.011 0.000 0.942 353 K CA -0.393 55.878 56.287 -0.027 0.000 0.814 353 K CB 2.046 34.520 32.500 -0.042 0.000 1.122 353 K HN 0.257 nan 8.250 nan 0.000 0.425 354 S N 1.011 116.707 115.700 -0.006 0.000 2.297 354 S HA -0.019 4.455 4.470 0.005 0.000 0.200 354 S C 0.372 174.985 174.600 0.021 0.000 1.011 354 S CA 0.421 58.625 58.200 0.007 0.000 0.938 354 S CB -0.137 63.064 63.200 0.001 0.000 0.924 354 S HN 0.738 nan 8.310 nan 0.000 0.504 355 D N 1.483 121.888 120.400 0.009 0.000 2.302 355 D HA 0.157 4.801 4.640 0.005 0.000 0.248 355 D C 0.306 176.608 176.300 0.004 0.000 1.094 355 D CA -0.341 53.664 54.000 0.007 0.000 0.897 355 D CB 1.269 42.067 40.800 -0.003 0.000 1.200 355 D HN 0.093 nan 8.370 nan 0.000 0.429 356 K N 0.979 121.373 120.400 -0.009 0.000 2.286 356 K HA -0.156 4.167 4.320 0.005 0.000 0.203 356 K C 1.542 178.134 176.600 -0.014 0.000 1.045 356 K CA 0.883 57.148 56.287 -0.037 0.000 0.935 356 K CB 0.048 32.428 32.500 -0.199 0.000 0.737 356 K HN 0.325 nan 8.250 nan 0.000 0.460 357 S N 0.776 116.466 115.700 -0.016 0.000 2.447 357 S HA -0.086 4.387 4.470 0.005 0.000 0.233 357 S C 1.127 175.713 174.600 -0.023 0.000 1.006 357 S CA 0.978 59.174 58.200 -0.007 0.000 0.957 357 S CB -0.034 63.164 63.200 -0.003 0.000 0.773 357 S HN 0.416 nan 8.310 nan 0.000 0.507 358 E N 0.186 120.362 120.200 -0.040 0.000 2.435 358 E HA 0.060 4.414 4.350 0.005 0.000 0.195 358 E C 1.151 177.677 176.600 -0.124 0.000 1.029 358 E CA 0.268 56.629 56.400 -0.065 0.000 0.865 358 E CB 0.124 29.792 29.700 -0.053 0.000 0.833 358 E HN 0.386 nan 8.360 nan 0.000 0.510 359 I N -0.084 120.395 120.570 -0.151 0.000 2.681 359 I HA 0.026 4.199 4.170 0.005 0.000 0.247 359 I C 0.690 176.567 176.117 -0.399 0.000 1.091 359 I CA 0.702 61.813 61.300 -0.316 0.000 1.442 359 I CB -0.577 37.213 38.000 -0.351 0.000 1.219 359 I HN -0.089 nan 8.210 nan 0.000 0.451 360 F N 1.324 121.184 119.950 -0.151 0.000 2.404 360 F HA 0.384 4.914 4.527 0.005 0.000 0.339 360 F C 0.265 175.971 175.800 -0.157 0.000 1.105 360 F CA -0.958 56.926 58.000 -0.193 0.000 1.087 360 F CB 0.822 39.654 39.000 -0.279 0.000 1.143 360 F HN -0.183 nan 8.300 nan 0.000 0.491 361 L N 7.359 128.626 121.223 0.075 0.000 2.418 361 L HA 0.365 4.708 4.340 0.005 0.000 0.274 361 L C -2.164 174.719 176.870 0.022 0.000 1.135 361 L CA -1.802 53.059 54.840 0.034 0.000 0.870 361 L CB -0.183 41.900 42.059 0.040 0.000 1.154 361 L HN 0.288 nan 8.230 nan 0.000 0.462 362 P HA 0.050 nan 4.420 nan 0.000 0.272 362 P C 0.826 178.172 177.300 0.077 0.000 1.223 362 P CA -0.226 62.900 63.100 0.044 0.000 0.784 362 P CB 0.915 32.652 31.700 0.062 0.000 0.923 363 L N -0.386 120.885 121.223 0.081 0.000 2.141 363 L HA -0.104 4.239 4.340 0.005 0.000 0.209 363 L C 0.928 177.903 176.870 0.175 0.000 1.094 363 L CA 1.097 55.986 54.840 0.082 0.000 0.763 363 L CB -0.736 41.229 42.059 -0.157 0.000 0.908 363 L HN 0.415 nan 8.230 nan 0.000 0.437 364 D N -0.159 120.397 120.400 0.260 0.000 3.215 364 D HA -0.234 4.410 4.640 0.005 0.000 0.194 364 D C -0.016 176.424 176.300 0.233 0.000 1.369 364 D CA 1.548 55.684 54.000 0.226 0.000 1.068 364 D CB -0.548 40.325 40.800 0.122 0.000 0.604 364 D HN 0.130 nan 8.370 nan 0.000 0.683 365 D N 0.947 121.420 120.400 0.123 0.000 2.325 365 D HA 0.391 5.034 4.640 0.005 0.000 0.251 365 D C -0.025 176.322 176.300 0.079 0.000 1.196 365 D CA 0.126 54.177 54.000 0.085 0.000 0.866 365 D CB 0.030 40.856 40.800 0.042 0.000 1.101 365 D HN 0.167 nan 8.370 nan 0.000 0.476 366 I N 2.635 123.258 120.570 0.088 0.000 2.321 366 I HA 0.165 4.338 4.170 0.005 0.000 0.291 366 I C 0.663 176.785 176.117 0.008 0.000 0.998 366 I CA -0.632 60.685 61.300 0.028 0.000 1.227 366 I CB 1.090 39.090 38.000 0.000 0.000 1.368 366 I HN -0.118 nan 8.210 nan 0.000 0.466 367 K N 5.392 125.786 120.400 -0.009 0.000 2.183 367 K HA 0.670 4.993 4.320 0.005 0.000 0.274 367 K C -0.987 175.605 176.600 -0.013 0.000 1.009 367 K CA -0.435 55.848 56.287 -0.006 0.000 0.888 367 K CB 2.301 34.799 32.500 -0.004 0.000 1.078 367 K HN 0.334 nan 8.250 nan 0.000 0.459 368 V N 1.278 121.194 119.914 0.002 0.000 3.147 368 V HA 0.406 4.529 4.120 0.005 0.000 0.306 368 V C -1.254 174.856 176.094 0.027 0.000 1.209 368 V CA -0.580 61.728 62.300 0.014 0.000 1.023 368 V CB 2.464 34.300 31.823 0.021 0.000 1.059 368 V HN 0.819 nan 8.190 nan 0.000 0.435 369 S N 3.631 119.356 115.700 0.042 0.000 2.578 369 S HA 0.605 5.078 4.470 0.005 0.000 0.283 369 S C -1.921 172.716 174.600 0.062 0.000 1.195 369 S CA -1.296 56.931 58.200 0.044 0.000 1.050 369 S CB 1.766 64.990 63.200 0.040 0.000 1.012 369 S HN 0.673 nan 8.310 nan 0.000 0.511 370 P HA -0.035 nan 4.420 nan 0.000 0.218 370 P C 1.026 178.377 177.300 0.085 0.000 1.148 370 P CA 0.630 63.770 63.100 0.067 0.000 0.822 370 P CB 0.085 31.818 31.700 0.055 0.000 0.784 371 L N -0.976 120.276 121.223 0.049 0.000 2.551 371 L HA 0.004 4.348 4.340 0.005 0.000 0.228 371 L C 1.272 178.211 176.870 0.115 0.000 1.153 371 L CA 1.030 55.877 54.840 0.012 0.000 0.851 371 L CB -1.188 40.818 42.059 -0.088 0.000 0.959 371 L HN 0.166 nan 8.230 nan 0.000 0.451 372 E N -2.243 118.056 120.200 0.164 0.000 2.423 372 E HA 0.610 4.963 4.350 0.005 0.000 0.269 372 E C -1.327 175.411 176.600 0.230 0.000 0.948 372 E CA -0.897 55.663 56.400 0.266 0.000 0.802 372 E CB 2.251 32.169 29.700 0.363 0.000 1.339 372 E HN -0.263 nan 8.360 nan 0.000 0.445 373 V N 1.769 121.868 119.914 0.308 0.000 2.524 373 V HA 0.285 4.408 4.120 0.005 0.000 0.297 373 V C -0.448 175.851 176.094 0.341 0.000 1.035 373 V CA -1.036 61.428 62.300 0.273 0.000 0.867 373 V CB 1.581 33.561 31.823 0.262 0.000 1.004 373 V HN 0.569 nan 8.190 nan 0.000 0.426 374 K N 4.525 125.073 120.400 0.245 0.000 2.237 374 K HA 0.595 4.918 4.320 0.005 0.000 0.270 374 K C -0.672 176.087 176.600 0.266 0.000 1.015 374 K CA -0.200 56.231 56.287 0.240 0.000 0.949 374 K CB 2.205 34.764 32.500 0.099 0.000 0.976 374 K HN 0.596 nan 8.250 nan 0.000 0.472 375 I N 0.376 121.126 120.570 0.301 0.000 2.802 375 I HA 0.279 4.452 4.170 0.005 0.000 0.298 375 I C -0.909 175.362 176.117 0.256 0.000 1.176 375 I CA -0.741 60.682 61.300 0.205 0.000 1.025 375 I CB 2.105 40.136 38.000 0.052 0.000 1.243 375 I HN 0.717 nan 8.210 nan 0.000 0.424 376 A N 5.441 128.349 122.820 0.148 0.000 2.386 376 A HA 0.543 4.866 4.320 0.005 0.000 0.248 376 A C -1.251 176.372 177.584 0.065 0.000 1.082 376 A CA 0.271 52.397 52.037 0.148 0.000 0.789 376 A CB 0.118 19.108 19.000 -0.017 0.000 1.025 376 A HN 0.506 nan 8.150 nan 0.000 0.490 377 F N 0.017 120.024 119.950 0.095 0.000 2.508 377 F HA 0.606 5.137 4.527 0.006 0.000 0.325 377 F C 0.504 176.352 175.800 0.080 0.000 1.090 377 F CA 0.025 58.081 58.000 0.092 0.000 0.945 377 F CB 2.329 41.389 39.000 0.100 0.000 1.156 377 F HN 0.673 nan 8.300 nan 0.000 0.463 378 A N 3.043 125.999 122.820 0.227 0.000 2.385 378 A HA 0.582 4.906 4.320 0.005 0.000 0.290 378 A C -0.527 177.163 177.584 0.175 0.000 1.094 378 A CA -0.750 51.393 52.037 0.176 0.000 0.729 378 A CB 0.417 19.490 19.000 0.121 0.000 1.194 378 A HN 0.821 nan 8.150 nan 0.000 0.442 379 N N 1.943 120.745 118.700 0.170 0.000 2.780 379 N HA -0.166 4.577 4.740 0.005 0.000 0.247 379 N C -0.053 175.561 175.510 0.174 0.000 1.076 379 N CA 1.289 54.427 53.050 0.146 0.000 0.688 379 N CB -1.226 37.330 38.487 0.115 0.000 0.957 379 N HN 0.870 nan 8.380 nan 0.000 0.551 380 N N -2.153 116.686 118.700 0.231 0.000 2.741 380 N HA -0.186 4.558 4.740 0.005 0.000 0.250 380 N C -1.069 174.649 175.510 0.346 0.000 1.115 380 N CA 1.559 54.766 53.050 0.262 0.000 0.724 380 N CB -1.106 37.472 38.487 0.151 0.000 1.090 380 N HN 0.550 nan 8.380 nan 0.000 0.558 381 S N -1.119 114.796 115.700 0.360 0.000 2.546 381 S HA 0.634 5.107 4.470 0.005 0.000 0.274 381 S C 0.079 174.594 174.600 -0.143 0.000 1.121 381 S CA -0.595 57.705 58.200 0.167 0.000 0.887 381 S CB 2.553 65.814 63.200 0.101 0.000 1.094 381 S HN 0.342 nan 8.310 nan 0.000 0.474 382 V N 1.734 121.374 119.914 -0.456 0.000 2.843 382 V HA 0.660 4.783 4.120 0.005 0.000 0.305 382 V C -0.136 175.792 176.094 -0.276 0.000 1.065 382 V CA -0.035 61.846 62.300 -0.698 0.000 1.116 382 V CB 0.522 32.045 31.823 -0.500 0.000 0.968 382 V HN 0.834 nan 8.190 nan 0.000 0.487 383 I N 3.696 124.124 120.570 -0.237 0.000 2.607 383 I HA 0.466 4.639 4.170 0.005 0.000 0.290 383 I C 0.221 176.250 176.117 -0.148 0.000 1.129 383 I CA -0.690 60.543 61.300 -0.112 0.000 1.042 383 I CB 2.127 40.115 38.000 -0.019 0.000 1.242 383 I HN 0.906 nan 8.210 nan 0.000 0.421 384 N N 6.576 125.171 118.700 -0.174 0.000 2.322 384 N HA -0.076 4.667 4.740 0.005 0.000 0.216 384 N C 0.742 176.215 175.510 -0.061 0.000 1.144 384 N CA -0.234 52.653 53.050 -0.271 0.000 0.830 384 N CB 0.174 38.362 38.487 -0.498 0.000 1.034 384 N HN 0.817 nan 8.380 nan 0.000 0.484 385 Q N -0.859 118.942 119.800 0.002 0.000 2.500 385 Q HA 0.162 4.505 4.340 0.005 0.000 0.213 385 Q C -0.208 175.804 176.000 0.019 0.000 0.974 385 Q CA 0.620 56.468 55.803 0.074 0.000 0.918 385 Q CB 0.096 28.869 28.738 0.060 0.000 0.980 385 Q HN 0.313 nan 8.270 nan 0.000 0.505 386 A N 0.972 123.778 122.820 -0.023 0.000 2.456 386 A HA 0.643 4.966 4.320 0.005 0.000 0.288 386 A C -1.416 176.231 177.584 0.105 0.000 1.042 386 A CA -0.762 51.218 52.037 -0.095 0.000 0.738 386 A CB 1.110 19.834 19.000 -0.460 0.000 1.266 386 A HN 0.232 nan 8.150 nan 0.000 0.407 387 L N 2.140 123.500 121.223 0.229 0.000 2.371 387 L HA 0.736 5.080 4.340 0.005 0.000 0.262 387 L C -0.878 176.146 176.870 0.256 0.000 1.006 387 L CA -0.692 54.287 54.840 0.231 0.000 0.818 387 L CB 2.459 44.599 42.059 0.134 0.000 1.354 387 L HN 0.642 nan 8.230 nan 0.000 0.415 388 I N 0.994 121.674 120.570 0.183 0.000 2.533 388 I HA 0.566 4.740 4.170 0.005 0.000 0.290 388 I C -0.654 175.521 176.117 0.096 0.000 1.056 388 I CA -0.290 61.063 61.300 0.089 0.000 1.057 388 I CB 2.184 40.159 38.000 -0.042 0.000 1.240 388 I HN 0.510 nan 8.210 nan 0.000 0.423 389 S N 6.137 121.883 115.700 0.077 0.000 2.543 389 S HA 0.596 5.069 4.470 0.005 0.000 0.271 389 S C -0.909 173.728 174.600 0.061 0.000 1.148 389 S CA -0.616 57.633 58.200 0.082 0.000 0.914 389 S CB 1.179 64.436 63.200 0.096 0.000 1.096 389 S HN 0.509 nan 8.310 nan 0.000 0.471 390 L N 3.397 124.656 121.223 0.059 0.000 2.473 390 L HA 0.312 4.655 4.340 0.005 0.000 0.268 390 L C 0.917 177.820 176.870 0.056 0.000 1.215 390 L CA -0.284 54.586 54.840 0.051 0.000 0.823 390 L CB 0.333 42.422 42.059 0.049 0.000 1.099 390 L HN 0.707 nan 8.230 nan 0.000 0.483 391 K N 1.716 122.148 120.400 0.053 0.000 2.524 391 K HA -0.146 4.177 4.320 0.005 0.000 0.279 391 K C 0.311 176.941 176.600 0.049 0.000 0.993 391 K CA 0.326 56.646 56.287 0.056 0.000 1.030 391 K CB 0.129 32.660 32.500 0.052 0.000 0.891 391 K HN 0.651 nan 8.250 nan 0.000 0.488 392 D N 1.642 122.068 120.400 0.043 0.000 2.911 392 D HA -0.180 4.463 4.640 0.005 0.000 0.227 392 D C -0.565 175.762 176.300 0.045 0.000 1.164 392 D CA 1.316 55.337 54.000 0.034 0.000 0.782 392 D CB -0.822 39.999 40.800 0.035 0.000 1.094 392 D HN 0.598 nan 8.370 nan 0.000 0.425 393 S N -1.353 114.378 115.700 0.050 0.000 2.579 393 S HA 0.113 4.586 4.470 0.005 0.000 0.275 393 S C 1.278 175.923 174.600 0.075 0.000 1.345 393 S CA -0.146 58.099 58.200 0.076 0.000 1.031 393 S CB 0.887 64.134 63.200 0.079 0.000 0.892 393 S HN 0.278 nan 8.310 nan 0.000 0.529 394 Y N 1.696 121.985 120.300 -0.018 0.000 2.128 394 Y HA -0.178 4.375 4.550 0.005 0.000 0.284 394 Y C 2.705 178.566 175.900 -0.066 0.000 1.154 394 Y CA 2.038 60.111 58.100 -0.045 0.000 1.149 394 Y CB -0.723 37.686 38.460 -0.085 0.000 0.976 394 Y HN 0.859 nan 8.280 nan 0.000 0.505 395 C N 0.108 119.442 119.300 0.057 0.000 2.448 395 C HA -0.061 4.402 4.460 0.005 0.000 0.280 395 C C 2.977 177.899 174.990 -0.114 0.000 1.398 395 C CA 1.232 60.233 59.018 -0.027 0.000 1.774 395 C CB -1.821 25.963 27.740 0.073 0.000 1.888 395 C HN 0.799 nan 8.230 nan 0.000 0.519 396 S N 0.115 115.769 115.700 -0.076 0.000 2.387 396 S HA -0.143 4.330 4.470 0.005 0.000 0.226 396 S C 1.454 175.956 174.600 -0.164 0.000 1.026 396 S CA 1.628 59.773 58.200 -0.092 0.000 0.972 396 S CB -0.495 62.686 63.200 -0.031 0.000 0.814 396 S HN 0.608 nan 8.310 nan 0.000 0.477 397 D N 1.965 122.243 120.400 -0.203 0.000 2.117 397 D HA 0.011 4.654 4.640 0.005 0.000 0.197 397 D C 2.038 178.169 176.300 -0.282 0.000 0.987 397 D CA 1.008 54.861 54.000 -0.246 0.000 0.829 397 D CB -0.370 40.251 40.800 -0.297 0.000 0.961 397 D HN 0.375 nan 8.370 nan 0.000 0.460 398 L N 0.532 121.551 121.223 -0.340 0.000 2.042 398 L HA -0.186 4.158 4.340 0.005 0.000 0.210 398 L C 2.621 179.310 176.870 -0.301 0.000 1.076 398 L CA 0.773 55.434 54.840 -0.298 0.000 0.749 398 L CB -0.500 41.397 42.059 -0.269 0.000 0.893 398 L HN -0.051 nan 8.230 nan 0.000 0.432 399 V N 0.132 119.841 119.914 -0.341 0.000 2.261 399 V HA -0.294 3.829 4.120 0.005 0.000 0.246 399 V C 2.322 178.214 176.094 -0.336 0.000 1.047 399 V CA 1.930 63.961 62.300 -0.449 0.000 1.015 399 V CB -0.349 31.131 31.823 -0.571 0.000 0.642 399 V HN 0.305 nan 8.190 nan 0.000 0.446 400 I N 0.669 121.088 120.570 -0.252 0.000 2.208 400 I HA -0.249 3.924 4.170 0.005 0.000 0.245 400 I C 2.309 178.324 176.117 -0.170 0.000 1.097 400 I CA 1.528 62.713 61.300 -0.191 0.000 1.363 400 I CB -0.514 37.391 38.000 -0.159 0.000 1.051 400 I HN 0.360 nan 8.210 nan 0.000 0.413 401 N N 0.262 118.854 118.700 -0.180 0.000 2.244 401 N HA -0.153 4.590 4.740 0.005 0.000 0.183 401 N C 1.844 177.263 175.510 -0.152 0.000 1.016 401 N CA 0.864 53.822 53.050 -0.152 0.000 0.866 401 N CB -0.229 38.168 38.487 -0.151 0.000 0.980 401 N HN 0.389 nan 8.380 nan 0.000 0.430 402 Q N 0.742 120.426 119.800 -0.194 0.000 2.050 402 Q HA -0.000 4.343 4.340 0.005 0.000 0.202 402 Q C 2.278 178.189 176.000 -0.149 0.000 0.980 402 Q CA 0.725 56.407 55.803 -0.202 0.000 0.840 402 Q CB -0.265 28.313 28.738 -0.268 0.000 0.898 402 Q HN 0.452 nan 8.270 nan 0.000 0.424 403 I N 0.770 121.268 120.570 -0.119 0.000 2.127 403 I HA -0.328 3.845 4.170 0.005 0.000 0.241 403 I C 2.394 178.571 176.117 0.099 0.000 1.075 403 I CA 1.383 62.690 61.300 0.012 0.000 1.334 403 I CB -0.266 37.722 38.000 -0.021 0.000 1.040 403 I HN 0.170 nan 8.210 nan 0.000 0.405 404 K N 0.507 120.906 120.400 -0.001 0.000 2.026 404 K HA -0.163 4.161 4.320 0.005 0.000 0.208 404 K C 1.937 178.545 176.600 0.014 0.000 1.048 404 K CA 1.497 57.786 56.287 0.004 0.000 0.929 404 K CB -0.257 32.212 32.500 -0.053 0.000 0.713 404 K HN 0.293 nan 8.250 nan 0.000 0.439 405 N N 0.875 119.547 118.700 -0.047 0.000 2.223 405 N HA -0.124 4.619 4.740 0.005 0.000 0.185 405 N C 1.735 177.189 175.510 -0.093 0.000 1.016 405 N CA 1.169 54.171 53.050 -0.079 0.000 0.863 405 N CB -0.066 38.346 38.487 -0.125 0.000 0.983 405 N HN 0.188 nan 8.380 nan 0.000 0.429 406 R N -0.601 119.840 120.500 -0.099 0.000 2.075 406 R HA 0.024 4.367 4.340 0.005 0.000 0.226 406 R C 1.790 178.102 176.300 0.019 0.000 1.114 406 R CA 0.776 56.817 56.100 -0.099 0.000 0.972 406 R CB -0.280 29.955 30.300 -0.109 0.000 0.869 406 R HN 0.254 nan 8.270 nan 0.000 0.437 407 Y N 0.979 121.275 120.300 -0.007 0.000 2.352 407 Y HA -0.128 4.426 4.550 0.005 0.000 0.292 407 Y C 2.283 178.166 175.900 -0.028 0.000 1.136 407 Y CA 1.236 59.316 58.100 -0.033 0.000 1.227 407 Y CB 0.048 38.475 38.460 -0.056 0.000 0.991 407 Y HN -0.040 nan 8.280 nan 0.000 0.545 408 K N 0.351 120.817 120.400 0.109 0.000 2.026 408 K HA -0.176 4.147 4.320 0.005 0.000 0.208 408 K C 1.850 178.481 176.600 0.052 0.000 1.048 408 K CA 1.599 57.920 56.287 0.057 0.000 0.929 408 K CB -0.328 32.184 32.500 0.020 0.000 0.713 408 K HN 0.265 nan 8.250 nan 0.000 0.439 409 I N 1.003 121.608 120.570 0.058 0.000 2.226 409 I HA -0.292 3.881 4.170 0.005 0.000 0.245 409 I C 2.246 178.428 176.117 0.109 0.000 1.100 409 I CA 0.596 61.952 61.300 0.093 0.000 1.374 409 I CB -0.181 37.914 38.000 0.160 0.000 1.057 409 I HN 0.191 nan 8.210 nan 0.000 0.413 410 L N 0.977 122.242 121.223 0.070 0.000 1.961 410 L HA -0.234 4.109 4.340 0.005 0.000 0.210 410 L C 2.224 179.106 176.870 0.020 0.000 1.072 410 L CA 2.026 56.867 54.840 0.002 0.000 0.749 410 L CB -0.908 40.980 42.059 -0.285 0.000 0.889 410 L HN 0.211 nan 8.230 nan 0.000 0.432 411 N N -0.053 118.653 118.700 0.011 0.000 2.120 411 N HA -0.182 4.561 4.740 0.005 0.000 0.188 411 N C 1.522 177.053 175.510 0.035 0.000 1.024 411 N CA 1.558 54.619 53.050 0.018 0.000 0.852 411 N CB -0.609 37.906 38.487 0.047 0.000 1.003 411 N HN 0.411 nan 8.380 nan 0.000 0.424 412 D N 0.397 120.827 120.400 0.050 0.000 2.228 412 D HA -0.095 4.548 4.640 0.005 0.000 0.203 412 D C 1.228 177.572 176.300 0.073 0.000 0.988 412 D CA 1.045 55.075 54.000 0.049 0.000 0.864 412 D CB -0.257 40.568 40.800 0.042 0.000 0.928 412 D HN 0.389 nan 8.370 nan 0.000 0.469 413 N N -1.064 117.713 118.700 0.128 0.000 2.482 413 N HA 0.073 4.816 4.740 0.005 0.000 0.179 413 N C 1.413 177.081 175.510 0.264 0.000 1.039 413 N CA -0.107 53.069 53.050 0.210 0.000 0.884 413 N CB 0.276 38.918 38.487 0.259 0.000 1.113 413 N HN -0.014 nan 8.380 nan 0.000 0.440 414 L N 1.222 122.516 121.223 0.118 0.000 2.044 414 L HA 0.059 4.402 4.340 0.005 0.000 0.205 414 L C 1.251 178.066 176.870 -0.093 0.000 1.075 414 L CA 1.716 56.411 54.840 -0.241 0.000 0.747 414 L CB -0.639 41.116 42.059 -0.507 0.000 0.903 414 L HN 0.146 nan 8.230 nan 0.000 0.435 415 N N 0.165 118.847 118.700 -0.030 0.000 2.036 415 N HA -0.181 4.562 4.740 0.005 0.000 0.195 415 N C -1.158 174.360 175.510 0.012 0.000 1.037 415 N CA 1.890 54.937 53.050 -0.004 0.000 0.855 415 N CB -1.121 37.369 38.487 0.006 0.000 1.033 415 N HN 0.416 nan 8.380 nan 0.000 0.423 416 P HA -0.001 nan 4.420 nan 0.000 0.219 416 P C 0.916 178.238 177.300 0.037 0.000 1.150 416 P CA 1.304 64.422 63.100 0.031 0.000 0.814 416 P CB 0.098 31.820 31.700 0.036 0.000 0.787 417 S N 0.090 115.819 115.700 0.048 0.000 2.383 417 S HA -0.106 4.367 4.470 0.005 0.000 0.229 417 S C 2.015 176.631 174.600 0.026 0.000 1.030 417 S CA 1.010 59.239 58.200 0.048 0.000 1.002 417 S CB -0.996 62.258 63.200 0.091 0.000 0.829 417 S HN 0.136 nan 8.310 nan 0.000 0.467 418 I N 1.963 122.549 120.570 0.026 0.000 2.252 418 I HA -0.176 3.998 4.170 0.005 0.000 0.245 418 I C 1.992 178.155 176.117 0.076 0.000 1.102 418 I CA 0.893 62.240 61.300 0.079 0.000 1.385 418 I CB -0.296 37.750 38.000 0.075 0.000 1.064 418 I HN 0.245 nan 8.210 nan 0.000 0.414 419 N N 0.532 119.260 118.700 0.046 0.000 2.354 419 N HA -0.116 4.627 4.740 0.005 0.000 0.179 419 N C 1.528 177.061 175.510 0.038 0.000 1.021 419 N CA 1.002 54.075 53.050 0.039 0.000 0.887 419 N CB -0.025 38.476 38.487 0.025 0.000 0.974 419 N HN 0.481 nan 8.380 nan 0.000 0.437 420 E N -0.015 120.206 120.200 0.035 0.000 2.385 420 E HA 0.102 4.456 4.350 0.005 0.000 0.194 420 E C 1.011 177.628 176.600 0.028 0.000 1.013 420 E CA 0.012 56.428 56.400 0.027 0.000 0.866 420 E CB 0.281 29.994 29.700 0.022 0.000 0.832 420 E HN 0.154 nan 8.360 nan 0.000 0.500 421 G N -0.198 108.624 108.800 0.036 0.000 2.477 421 G HA2 0.199 4.162 3.960 0.005 0.000 0.304 421 G HA3 0.199 4.162 3.960 0.005 0.000 0.304 421 G C 0.172 175.109 174.900 0.062 0.000 1.175 421 G CA -0.243 44.875 45.100 0.029 0.000 0.907 421 G HN -0.019 nan 8.290 nan 0.000 0.509 422 T N -1.299 113.289 114.554 0.056 0.000 3.003 422 T HA 0.244 4.597 4.350 0.005 0.000 0.261 422 T C -0.115 174.652 174.700 0.113 0.000 1.003 422 T CA 0.691 62.839 62.100 0.081 0.000 0.917 422 T CB -0.191 68.711 68.868 0.056 0.000 1.084 422 T HN 0.784 nan 8.240 nan 0.000 0.522 423 D N -1.214 119.245 120.400 0.100 0.000 2.838 423 D HA 0.179 4.823 4.640 0.005 0.000 0.334 423 D C 0.485 176.779 176.300 -0.010 0.000 1.315 423 D CA -0.812 53.275 54.000 0.145 0.000 0.917 423 D CB -0.282 40.591 40.800 0.121 0.000 1.435 423 D HN -0.101 nan 8.370 nan 0.000 0.517 424 F N 1.079 120.915 119.950 -0.189 0.000 2.102 424 F HA -0.087 4.443 4.527 0.005 0.000 0.298 424 F C 1.602 177.220 175.800 -0.303 0.000 1.105 424 F CA 1.806 59.494 58.000 -0.519 0.000 1.239 424 F CB -0.388 38.449 39.000 -0.271 0.000 0.991 424 F HN 0.206 nan 8.300 nan 0.000 0.474 425 N N 0.067 118.625 118.700 -0.236 0.000 2.120 425 N HA -0.164 4.579 4.740 0.005 0.000 0.188 425 N C 1.978 177.322 175.510 -0.275 0.000 1.024 425 N CA 2.302 55.178 53.050 -0.290 0.000 0.852 425 N CB -0.942 37.508 38.487 -0.063 0.000 1.003 425 N HN 0.537 nan 8.380 nan 0.000 0.424 426 T N -2.051 112.394 114.554 -0.181 0.000 2.812 426 T HA -0.031 4.322 4.350 0.005 0.000 0.264 426 T C 1.984 176.591 174.700 -0.154 0.000 1.042 426 T CA 1.472 63.496 62.100 -0.127 0.000 1.140 426 T CB -0.832 68.001 68.868 -0.058 0.000 0.870 426 T HN 0.044 nan 8.240 nan 0.000 0.445 427 T N 2.676 117.095 114.554 -0.226 0.000 2.684 427 T HA -0.031 4.322 4.350 0.005 0.000 0.267 427 T C 2.061 176.645 174.700 -0.192 0.000 1.036 427 T CA 1.447 63.423 62.100 -0.208 0.000 1.148 427 T CB -0.381 68.296 68.868 -0.317 0.000 0.863 427 T HN 0.188 nan 8.240 nan 0.000 0.436 428 M N 1.034 120.412 119.600 -0.369 0.000 2.149 428 M HA -0.045 4.438 4.480 0.005 0.000 0.261 428 M C 2.155 178.381 176.300 -0.124 0.000 1.064 428 M CA 1.403 56.538 55.300 -0.275 0.000 1.102 428 M CB -0.800 31.463 32.600 -0.561 0.000 1.369 428 M HN 0.162 nan 8.290 nan 0.000 0.408 429 K N 0.255 120.570 120.400 -0.143 0.000 2.062 429 K HA 0.025 4.348 4.320 0.005 0.000 0.205 429 K C 1.997 178.568 176.600 -0.048 0.000 1.051 429 K CA 1.086 57.319 56.287 -0.090 0.000 0.941 429 K CB -0.376 32.072 32.500 -0.086 0.000 0.719 429 K HN 0.390 nan 8.250 nan 0.000 0.440 430 I N 0.225 120.780 120.570 -0.026 0.000 2.252 430 I HA -0.247 3.926 4.170 0.005 0.000 0.245 430 I C 2.323 178.481 176.117 0.069 0.000 1.102 430 I CA 0.865 62.172 61.300 0.012 0.000 1.385 430 I CB -0.290 37.720 38.000 0.017 0.000 1.064 430 I HN -0.055 nan 8.210 nan 0.000 0.414 431 F N 1.312 121.210 119.950 -0.087 0.000 2.075 431 F HA -0.238 4.292 4.527 0.005 0.000 0.297 431 F C 2.849 178.604 175.800 -0.073 0.000 1.113 431 F CA 1.705 59.661 58.000 -0.073 0.000 1.218 431 F CB -0.684 38.270 39.000 -0.077 0.000 0.984 431 F HN -0.045 nan 8.300 nan 0.000 0.472 432 S N -0.020 115.587 115.700 -0.155 0.000 2.359 432 S HA -0.217 4.256 4.470 0.005 0.000 0.224 432 S C 1.812 176.289 174.600 -0.205 0.000 1.035 432 S CA 1.925 59.979 58.200 -0.242 0.000 1.018 432 S CB -0.580 62.537 63.200 -0.137 0.000 0.876 432 S HN 0.473 nan 8.310 nan 0.000 0.448 433 D N 0.822 121.147 120.400 -0.124 0.000 2.144 433 D HA -0.036 4.607 4.640 0.005 0.000 0.199 433 D C 2.071 178.312 176.300 -0.098 0.000 0.984 433 D CA 0.954 54.898 54.000 -0.094 0.000 0.834 433 D CB -0.251 40.514 40.800 -0.058 0.000 0.955 433 D HN 0.457 nan 8.370 nan 0.000 0.465 434 K N 0.168 120.509 120.400 -0.098 0.000 2.057 434 K HA -0.026 4.297 4.320 0.005 0.000 0.207 434 K C 2.259 178.785 176.600 -0.125 0.000 1.049 434 K CA 0.565 56.807 56.287 -0.075 0.000 0.931 434 K CB -0.096 32.399 32.500 -0.008 0.000 0.714 434 K HN 0.160 nan 8.250 nan 0.000 0.440 435 L N 0.313 121.389 121.223 -0.246 0.000 2.093 435 L HA -0.155 4.189 4.340 0.005 0.000 0.208 435 L C 2.597 179.372 176.870 -0.159 0.000 1.085 435 L CA 0.974 55.661 54.840 -0.254 0.000 0.755 435 L CB -0.651 41.138 42.059 -0.450 0.000 0.904 435 L HN 0.191 nan 8.230 nan 0.000 0.435 436 A N 0.671 123.401 122.820 -0.149 0.000 1.883 436 A HA -0.257 4.066 4.320 0.005 0.000 0.217 436 A C 2.548 180.090 177.584 -0.069 0.000 1.186 436 A CA 2.242 54.219 52.037 -0.099 0.000 0.624 436 A CB -0.870 18.075 19.000 -0.090 0.000 0.822 436 A HN 0.524 nan 8.150 nan 0.000 0.444 437 S N 0.408 116.069 115.700 -0.064 0.000 2.419 437 S HA -0.129 4.345 4.470 0.005 0.000 0.235 437 S C 1.468 176.047 174.600 -0.035 0.000 1.019 437 S CA 1.435 59.609 58.200 -0.043 0.000 0.982 437 S CB -0.794 62.384 63.200 -0.037 0.000 0.789 437 S HN 0.930 nan 8.310 nan 0.000 0.490 438 I N 0.278 120.824 120.570 -0.040 0.000 4.025 438 I HA 0.344 4.517 4.170 0.005 0.000 0.336 438 I C 0.258 176.361 176.117 -0.022 0.000 1.390 438 I CA -0.647 60.637 61.300 -0.026 0.000 1.099 438 I CB 0.154 38.142 38.000 -0.019 0.000 1.049 438 I HN 0.199 nan 8.210 nan 0.000 0.394 439 S N 2.133 117.815 115.700 -0.030 0.000 2.565 439 S HA 0.577 5.051 4.470 0.005 0.000 0.274 439 S C -0.224 174.368 174.600 -0.013 0.000 1.309 439 S CA -0.535 57.653 58.200 -0.021 0.000 1.043 439 S CB 1.016 64.194 63.200 -0.036 0.000 0.939 439 S HN 0.669 nan 8.310 nan 0.000 0.504 440 N N 0.173 118.871 118.700 -0.003 0.000 3.278 440 N HA 0.268 5.011 4.740 0.005 0.000 0.307 440 N C 0.465 175.978 175.510 0.005 0.000 1.551 440 N CA -0.801 52.248 53.050 -0.002 0.000 0.794 440 N CB 0.215 38.700 38.487 -0.003 0.000 1.770 440 N HN 0.611 nan 8.380 nan 0.000 0.612 441 E N -0.821 119.382 120.200 0.005 0.000 2.058 441 E HA -0.226 4.127 4.350 0.005 0.000 0.194 441 E C 0.099 176.710 176.600 0.018 0.000 0.997 441 E CA 1.745 58.151 56.400 0.011 0.000 0.801 441 E CB -0.195 29.511 29.700 0.009 0.000 0.746 441 E HN 0.538 nan 8.360 nan 0.000 0.450 442 D N -0.290 120.119 120.400 0.015 0.000 2.363 442 D HA -0.077 4.567 4.640 0.005 0.000 0.220 442 D C 0.860 177.172 176.300 0.019 0.000 0.994 442 D CA 0.701 54.711 54.000 0.017 0.000 0.890 442 D CB 0.032 40.837 40.800 0.008 0.000 0.906 442 D HN 0.375 nan 8.370 nan 0.000 0.530 443 N N -0.680 118.040 118.700 0.033 0.000 2.113 443 N HA -0.032 4.711 4.740 0.005 0.000 0.223 443 N C 1.343 176.920 175.510 0.111 0.000 1.310 443 N CA -0.093 53.003 53.050 0.077 0.000 0.896 443 N CB -0.292 38.235 38.487 0.066 0.000 1.097 443 N HN -0.142 nan 8.380 nan 0.000 0.507 444 M N 0.771 120.403 119.600 0.055 0.000 2.089 444 M HA -0.028 4.455 4.480 0.005 0.000 0.257 444 M C 1.682 177.999 176.300 0.028 0.000 1.071 444 M CA 1.672 56.987 55.300 0.026 0.000 1.096 444 M CB -0.376 32.230 32.600 0.010 0.000 1.330 444 M HN 0.129 nan 8.290 nan 0.000 0.403 445 M N -1.038 118.592 119.600 0.051 0.000 2.080 445 M HA -0.195 4.288 4.480 0.005 0.000 0.260 445 M C 2.316 178.652 176.300 0.060 0.000 1.068 445 M CA 1.830 57.160 55.300 0.049 0.000 1.109 445 M CB -1.537 31.101 32.600 0.064 0.000 1.342 445 M HN 0.478 nan 8.290 nan 0.000 0.405 446 F N 1.199 121.128 119.950 -0.035 0.000 2.126 446 F HA -0.250 4.280 4.527 0.005 0.000 0.299 446 F C 2.153 177.917 175.800 -0.060 0.000 1.096 446 F CA 1.496 59.468 58.000 -0.047 0.000 1.255 446 F CB -0.195 38.772 39.000 -0.055 0.000 0.997 446 F HN 0.038 nan 8.300 nan 0.000 0.479 447 M N 0.099 119.614 119.600 -0.142 0.000 2.099 447 M HA -0.170 4.313 4.480 0.005 0.000 0.262 447 M C 2.416 178.553 176.300 -0.271 0.000 1.067 447 M CA 1.549 56.693 55.300 -0.261 0.000 1.124 447 M CB -1.266 31.262 32.600 -0.121 0.000 1.353 447 M HN 0.250 nan 8.290 nan 0.000 0.410 448 I N 0.224 120.695 120.570 -0.166 0.000 2.163 448 I HA -0.327 3.846 4.170 0.005 0.000 0.243 448 I C 2.315 178.352 176.117 -0.134 0.000 1.085 448 I CA 1.490 62.713 61.300 -0.128 0.000 1.347 448 I CB -0.423 37.534 38.000 -0.071 0.000 1.044 448 I HN 0.313 nan 8.210 nan 0.000 0.408 449 K N 0.568 120.874 120.400 -0.156 0.000 2.283 449 K HA -0.075 4.249 4.320 0.005 0.000 0.202 449 K C 1.763 178.266 176.600 -0.162 0.000 1.048 449 K CA 1.115 57.326 56.287 -0.127 0.000 0.948 449 K CB -0.035 32.413 32.500 -0.087 0.000 0.742 449 K HN 0.522 nan 8.250 nan 0.000 0.458 450 I N -3.548 116.839 120.570 -0.305 0.000 3.956 450 I HA 0.093 4.266 4.170 0.005 0.000 0.333 450 I C 1.298 177.415 176.117 -0.000 0.000 1.302 450 I CA 0.092 61.253 61.300 -0.232 0.000 1.122 450 I CB 0.276 37.949 38.000 -0.544 0.000 1.013 450 I HN -0.205 nan 8.210 nan 0.000 0.405 451 T N 1.895 116.409 114.554 -0.068 0.000 2.737 451 T HA -0.110 4.243 4.350 0.005 0.000 0.269 451 T C 1.350 176.183 174.700 0.221 0.000 1.040 451 T CA 1.757 63.858 62.100 0.002 0.000 1.142 451 T CB -0.424 68.377 68.868 -0.111 0.000 0.861 451 T HN 0.474 nan 8.240 nan 0.000 0.456 452 N N 0.495 119.289 118.700 0.156 0.000 2.346 452 N HA 0.082 4.826 4.740 0.005 0.000 0.225 452 N C 0.779 176.421 175.510 0.220 0.000 1.144 452 N CA -0.088 53.068 53.050 0.176 0.000 0.837 452 N CB 0.068 38.617 38.487 0.105 0.000 1.069 452 N HN 0.460 nan 8.380 nan 0.000 0.487 453 Y N 1.752 122.126 120.300 0.123 0.000 2.114 453 Y HA -0.159 4.394 4.550 0.005 0.000 0.282 453 Y C 1.905 177.871 175.900 0.109 0.000 1.165 453 Y CA 1.540 59.685 58.100 0.075 0.000 1.148 453 Y CB -0.275 38.198 38.460 0.020 0.000 0.972 453 Y HN 0.049 nan 8.280 nan 0.000 0.504 454 L N 0.214 121.501 121.223 0.106 0.000 2.447 454 L HA -0.207 4.137 4.340 0.005 0.000 0.225 454 L C 2.068 179.101 176.870 0.272 0.000 1.148 454 L CA 1.331 56.251 54.840 0.134 0.000 0.808 454 L CB -0.423 41.800 42.059 0.272 0.000 0.928 454 L HN 0.205 nan 8.230 nan 0.000 0.448 455 K N -0.655 119.892 120.400 0.245 0.000 2.361 455 K HA 0.124 4.447 4.320 0.005 0.000 0.194 455 K C 0.417 177.121 176.600 0.174 0.000 1.032 455 K CA -0.149 56.320 56.287 0.303 0.000 1.048 455 K CB 0.593 33.226 32.500 0.222 0.000 0.842 455 K HN 0.002 nan 8.250 nan 0.000 0.526 456 V N 1.648 121.561 119.914 -0.001 0.000 2.584 456 V HA -0.066 4.057 4.120 0.005 0.000 0.303 456 V C 1.401 177.247 176.094 -0.413 0.000 1.035 456 V CA 1.540 63.777 62.300 -0.106 0.000 1.172 456 V CB 0.049 31.828 31.823 -0.074 0.000 0.896 456 V HN 0.766 nan 8.190 nan 0.000 0.486 457 G N 4.236 112.867 108.800 -0.281 0.000 2.225 457 G HA2 -0.301 3.662 3.960 0.005 0.000 0.254 457 G HA3 -0.301 3.662 3.960 0.005 0.000 0.254 457 G C 0.238 174.990 174.900 -0.246 0.000 0.988 457 G CA 0.576 45.472 45.100 -0.340 0.000 0.625 457 G HN 0.682 nan 8.290 nan 0.000 0.527 458 F N 0.920 121.005 119.950 0.225 0.000 2.746 458 F HA 0.751 5.281 4.527 0.006 0.000 0.313 458 F C 1.220 177.219 175.800 0.332 0.000 1.095 458 F CA 0.013 58.183 58.000 0.284 0.000 1.224 458 F CB 0.546 39.632 39.000 0.142 0.000 1.060 458 F HN 0.546 nan 8.300 nan 0.000 0.584 459 A N 0.675 123.589 122.820 0.155 0.000 2.539 459 A HA 0.724 5.047 4.320 0.005 0.000 0.296 459 A C -2.767 174.306 177.584 -0.852 0.000 1.073 459 A CA -1.756 50.171 52.037 -0.184 0.000 0.700 459 A CB 1.022 19.998 19.000 -0.040 0.000 1.296 459 A HN -0.188 nan 8.150 nan 0.000 0.405 460 P HA 0.203 nan 4.420 nan 0.000 0.269 460 P C -0.798 176.180 177.300 -0.537 0.000 1.209 460 P CA 0.742 63.246 63.100 -0.993 0.000 0.776 460 P CB 0.442 31.843 31.700 -0.497 0.000 0.876 461 D N -1.127 118.998 120.400 -0.459 0.000 2.945 461 D HA -0.118 4.525 4.640 0.005 0.000 0.225 461 D C -0.382 175.797 176.300 -0.202 0.000 1.158 461 D CA 0.760 54.603 54.000 -0.262 0.000 0.805 461 D CB -1.927 38.778 40.800 -0.160 0.000 1.098 461 D HN 0.114 nan 8.370 nan 0.000 0.426 462 V N 1.152 120.914 119.914 -0.254 0.000 2.368 462 V HA 0.288 4.411 4.120 0.005 0.000 0.266 462 V C 1.288 177.375 176.094 -0.012 0.000 1.045 462 V CA -0.135 62.098 62.300 -0.112 0.000 0.899 462 V CB 1.555 33.321 31.823 -0.094 0.000 1.006 462 V HN 0.020 nan 8.190 nan 0.000 0.470 463 R N 2.422 122.975 120.500 0.088 0.000 2.629 463 R HA 0.238 4.581 4.340 0.005 0.000 0.408 463 R C 1.352 177.789 176.300 0.229 0.000 1.057 463 R CA -0.154 56.083 56.100 0.229 0.000 1.119 463 R CB 0.492 30.871 30.300 0.131 0.000 1.403 463 R HN 0.620 nan 8.270 nan 0.000 0.576 464 S N 0.696 116.509 115.700 0.189 0.000 2.368 464 S HA -0.124 4.349 4.470 0.005 0.000 0.225 464 S C 1.633 176.290 174.600 0.095 0.000 1.030 464 S CA 1.983 60.257 58.200 0.125 0.000 0.999 464 S CB -0.087 63.226 63.200 0.188 0.000 0.844 464 S HN 0.330 nan 8.310 nan 0.000 0.459 465 T N 2.651 117.257 114.554 0.088 0.000 2.721 465 T HA -0.108 4.245 4.350 0.005 0.000 0.268 465 T C 1.657 176.290 174.700 -0.112 0.000 1.038 465 T CA 1.240 63.276 62.100 -0.106 0.000 1.145 465 T CB -0.542 68.006 68.868 -0.533 0.000 0.858 465 T HN 0.325 nan 8.240 nan 0.000 0.459 466 I N 1.510 122.067 120.570 -0.022 0.000 2.264 466 I HA -0.164 4.009 4.170 0.005 0.000 0.248 466 I C 1.994 178.138 176.117 0.044 0.000 1.111 466 I CA 1.157 62.476 61.300 0.032 0.000 1.382 466 I CB -0.203 37.875 38.000 0.130 0.000 1.060 466 I HN 0.289 nan 8.210 nan 0.000 0.418 467 N N -0.438 118.294 118.700 0.054 0.000 2.236 467 N HA 0.079 4.822 4.740 0.005 0.000 0.196 467 N C 1.226 176.819 175.510 0.137 0.000 1.114 467 N CA 0.242 53.354 53.050 0.104 0.000 0.859 467 N CB 1.046 39.609 38.487 0.126 0.000 0.982 467 N HN 0.221 nan 8.380 nan 0.000 0.493 468 L N 0.065 121.302 121.223 0.025 0.000 2.349 468 L HA 0.140 4.484 4.340 0.005 0.000 0.200 468 L C 1.887 178.783 176.870 0.044 0.000 1.064 468 L CA 1.375 56.175 54.840 -0.067 0.000 0.821 468 L CB -0.747 41.120 42.059 -0.319 0.000 1.027 468 L HN 0.082 nan 8.230 nan 0.000 0.476 469 S N -2.684 113.049 115.700 0.054 0.000 2.728 469 S HA 0.352 4.826 4.470 0.005 0.000 0.257 469 S C 0.886 175.501 174.600 0.025 0.000 1.060 469 S CA 0.168 58.408 58.200 0.066 0.000 1.126 469 S CB 0.616 63.884 63.200 0.114 0.000 1.099 469 S HN 0.205 nan 8.310 nan 0.000 0.617 470 G N 2.062 110.873 108.800 0.018 0.000 2.849 470 G HA2 0.540 4.504 3.960 0.005 0.000 0.174 470 G HA3 0.540 4.504 3.960 0.005 0.000 0.174 470 G C -1.969 173.033 174.900 0.170 0.000 1.370 470 G CA -1.401 43.735 45.100 0.060 0.000 1.040 470 G HN 0.065 nan 8.290 nan 0.000 0.582 471 P HA -0.165 nan 4.420 nan 0.000 0.218 471 P C 2.040 179.422 177.300 0.136 0.000 1.154 471 P CA 2.184 65.357 63.100 0.122 0.000 0.872 471 P CB -0.162 31.563 31.700 0.042 0.000 0.790 472 G N -0.754 108.091 108.800 0.076 0.000 2.475 472 G HA2 -0.252 3.712 3.960 0.005 0.000 0.220 472 G HA3 -0.252 3.712 3.960 0.005 0.000 0.220 472 G C 1.586 176.459 174.900 -0.044 0.000 1.125 472 G CA 0.678 45.797 45.100 0.032 0.000 0.755 472 G HN 0.229 nan 8.290 nan 0.000 0.565 473 V N -0.494 119.369 119.914 -0.085 0.000 2.871 473 V HA -0.055 4.068 4.120 0.005 0.000 0.256 473 V C 2.228 178.022 176.094 -0.501 0.000 1.082 473 V CA 1.025 63.159 62.300 -0.276 0.000 1.105 473 V CB -0.519 31.122 31.823 -0.304 0.000 0.713 473 V HN 0.468 nan 8.190 nan 0.000 0.473 474 Y N 0.883 120.989 120.300 -0.323 0.000 2.231 474 Y HA -0.157 4.396 4.550 0.005 0.000 0.294 474 Y C 2.937 178.337 175.900 -0.833 0.000 1.120 474 Y CA 1.631 59.365 58.100 -0.610 0.000 1.141 474 Y CB -1.044 37.153 38.460 -0.439 0.000 1.022 474 Y HN 0.398 nan 8.280 nan 0.000 0.523 475 T N -2.613 111.820 114.554 -0.202 0.000 2.833 475 T HA -0.111 4.242 4.350 0.005 0.000 0.269 475 T C 2.267 176.882 174.700 -0.142 0.000 1.054 475 T CA 1.180 63.251 62.100 -0.048 0.000 1.135 475 T CB -1.083 67.811 68.868 0.044 0.000 0.869 475 T HN 0.365 nan 8.240 nan 0.000 0.466 476 G N 1.567 110.248 108.800 -0.199 0.000 2.433 476 G HA2 0.015 3.979 3.960 0.005 0.000 0.216 476 G HA3 0.015 3.979 3.960 0.005 0.000 0.216 476 G C 1.985 176.736 174.900 -0.248 0.000 1.186 476 G CA 0.991 45.971 45.100 -0.200 0.000 0.779 476 G HN 0.751 nan 8.290 nan 0.000 0.543 477 A N 0.032 122.619 122.820 -0.388 0.000 1.940 477 A HA -0.032 4.291 4.320 0.005 0.000 0.219 477 A C 2.258 179.652 177.584 -0.317 0.000 1.176 477 A CA 1.758 53.554 52.037 -0.401 0.000 0.631 477 A CB -0.630 18.037 19.000 -0.556 0.000 0.814 477 A HN 0.426 nan 8.150 nan 0.000 0.446 478 Y N -0.501 119.634 120.300 -0.275 0.000 2.293 478 Y HA -0.124 4.429 4.550 0.006 0.000 0.291 478 Y C 2.553 178.360 175.900 -0.155 0.000 1.137 478 Y CA 1.090 58.979 58.100 -0.350 0.000 1.202 478 Y CB -0.863 37.292 38.460 -0.508 0.000 0.990 478 Y HN 0.520 nan 8.280 nan 0.000 0.537 479 Q N 0.347 120.138 119.800 -0.014 0.000 2.083 479 Q HA -0.161 4.182 4.340 0.005 0.000 0.198 479 Q C 1.505 177.492 176.000 -0.021 0.000 0.969 479 Q CA 1.651 57.422 55.803 -0.053 0.000 0.838 479 Q CB 0.025 28.684 28.738 -0.132 0.000 0.900 479 Q HN 0.320 nan 8.270 nan 0.000 0.436 480 D N 0.518 120.898 120.400 -0.033 0.000 2.116 480 D HA -0.216 4.428 4.640 0.005 0.000 0.193 480 D C 1.845 178.182 176.300 0.061 0.000 0.998 480 D CA 1.077 55.084 54.000 0.011 0.000 0.836 480 D CB -0.285 40.499 40.800 -0.026 0.000 0.951 480 D HN 0.240 nan 8.370 nan 0.000 0.449 481 L N 0.271 121.519 121.223 0.042 0.000 1.988 481 L HA -0.112 4.232 4.340 0.005 0.000 0.207 481 L C 2.354 179.195 176.870 -0.049 0.000 1.071 481 L CA 1.344 56.220 54.840 0.059 0.000 0.744 481 L CB -0.382 41.696 42.059 0.031 0.000 0.893 481 L HN 0.001 nan 8.230 nan 0.000 0.433 482 L N -1.298 119.890 121.223 -0.058 0.000 2.056 482 L HA -0.171 4.172 4.340 0.005 0.000 0.207 482 L C 2.031 178.672 176.870 -0.382 0.000 1.078 482 L CA 0.857 55.596 54.840 -0.168 0.000 0.749 482 L CB -0.422 41.654 42.059 0.028 0.000 0.901 482 L HN 0.342 nan 8.230 nan 0.000 0.433 483 M N -1.244 118.261 119.600 -0.158 0.000 2.495 483 M HA 0.138 4.621 4.480 0.005 0.000 0.237 483 M C 0.001 176.412 176.300 0.186 0.000 1.131 483 M CA -0.026 55.300 55.300 0.043 0.000 1.032 483 M CB -0.501 32.208 32.600 0.182 0.000 1.513 483 M HN 0.097 nan 8.290 nan 0.000 0.488 484 F N -0.148 119.882 119.950 0.132 0.000 3.058 484 F HA -0.274 4.256 4.527 0.005 0.000 0.295 484 F C 0.489 176.342 175.800 0.087 0.000 0.875 484 F CA 0.281 58.339 58.000 0.097 0.000 1.150 484 F CB -1.919 37.066 39.000 -0.025 0.000 1.175 484 F HN 0.045 nan 8.300 nan 0.000 0.599 485 K N 0.099 120.614 120.400 0.191 0.000 2.303 485 K HA 0.551 4.874 4.320 0.005 0.000 0.233 485 K C 0.555 177.209 176.600 0.091 0.000 1.046 485 K CA -0.567 55.795 56.287 0.126 0.000 0.895 485 K CB 0.971 33.523 32.500 0.088 0.000 1.220 485 K HN 0.005 nan 8.250 nan 0.000 0.470 486 D N 0.221 120.646 120.400 0.041 0.000 2.594 486 D HA 0.028 4.671 4.640 0.005 0.000 0.256 486 D C 0.106 176.379 176.300 -0.045 0.000 1.393 486 D CA 0.170 54.169 54.000 -0.002 0.000 0.797 486 D CB 0.537 41.341 40.800 0.006 0.000 1.110 486 D HN 0.488 nan 8.370 nan 0.000 0.495 487 N N -0.830 117.844 118.700 -0.043 0.000 2.116 487 N HA -0.026 4.718 4.740 0.005 0.000 0.230 487 N C -0.168 175.287 175.510 -0.091 0.000 1.326 487 N CA -0.213 52.793 53.050 -0.074 0.000 0.867 487 N CB 0.031 38.486 38.487 -0.052 0.000 1.174 487 N HN -0.315 nan 8.380 nan 0.000 0.506 488 S N 0.373 116.028 115.700 -0.075 0.000 2.596 488 S HA 0.074 4.547 4.470 0.005 0.000 0.298 488 S C 0.976 175.504 174.600 -0.120 0.000 1.255 488 S CA 0.869 59.026 58.200 -0.072 0.000 1.083 488 S CB 0.798 63.956 63.200 -0.070 0.000 0.837 488 S HN 0.580 nan 8.310 nan 0.000 0.499 489 T N 1.754 116.248 114.554 -0.099 0.000 3.098 489 T HA 0.113 4.466 4.350 0.005 0.000 0.256 489 T C 0.180 174.859 174.700 -0.035 0.000 0.921 489 T CA -0.272 61.753 62.100 -0.124 0.000 0.916 489 T CB -0.028 68.696 68.868 -0.240 0.000 1.246 489 T HN 0.424 nan 8.240 nan 0.000 0.511 490 N N 2.929 121.628 118.700 -0.000 0.000 2.439 490 N HA 0.256 5.000 4.740 0.005 0.000 0.243 490 N C -0.557 174.992 175.510 0.064 0.000 1.088 490 N CA -0.418 52.659 53.050 0.044 0.000 0.940 490 N CB -0.144 38.377 38.487 0.057 0.000 1.180 490 N HN 0.349 nan 8.380 nan 0.000 0.505 491 I N 4.291 124.886 120.570 0.042 0.000 2.496 491 I HA 0.057 4.230 4.170 0.005 0.000 0.285 491 I C 1.476 177.631 176.117 0.063 0.000 1.080 491 I CA 0.113 61.414 61.300 0.002 0.000 1.404 491 I CB 0.658 38.660 38.000 0.003 0.000 1.403 491 I HN 0.665 nan 8.210 nan 0.000 0.539 492 H N 5.253 124.356 119.070 0.055 0.000 3.398 492 H HA 0.338 4.897 4.556 0.005 0.000 0.260 492 H C -0.287 175.085 175.328 0.073 0.000 1.189 492 H CA -0.363 55.720 56.048 0.058 0.000 1.145 492 H CB 0.247 30.038 29.762 0.049 0.000 1.599 492 H HN 0.331 nan 8.280 nan 0.000 0.615 493 L N 2.597 123.742 121.223 -0.129 0.000 2.367 493 L HA 0.243 4.587 4.340 0.005 0.000 0.275 493 L C 0.194 177.118 176.870 0.090 0.000 1.129 493 L CA -0.268 54.575 54.840 0.004 0.000 0.839 493 L CB 1.146 43.204 42.059 -0.001 0.000 1.133 493 L HN 0.062 nan 8.230 nan 0.000 0.453 494 L N 2.172 123.465 121.223 0.116 0.000 2.431 494 L HA 0.206 4.550 4.340 0.005 0.000 0.260 494 L C 1.573 178.525 176.870 0.137 0.000 1.098 494 L CA -0.350 54.561 54.840 0.118 0.000 0.800 494 L CB 0.983 43.103 42.059 0.102 0.000 1.210 494 L HN 0.689 nan 8.230 nan 0.000 0.465 495 E N 1.716 122.001 120.200 0.141 0.000 2.065 495 E HA -0.207 4.146 4.350 0.005 0.000 0.201 495 E C -0.911 175.757 176.600 0.113 0.000 1.016 495 E CA 1.732 58.234 56.400 0.172 0.000 0.818 495 E CB -0.710 29.075 29.700 0.143 0.000 0.749 495 E HN 0.523 nan 8.360 nan 0.000 0.453 496 P HA -0.146 nan 4.420 nan 0.000 0.222 496 P C 0.485 177.799 177.300 0.024 0.000 1.147 496 P CA 1.427 64.536 63.100 0.016 0.000 0.790 496 P CB -0.078 31.632 31.700 0.016 0.000 0.780 497 E N -0.301 119.942 120.200 0.071 0.000 2.170 497 E HA 0.011 4.364 4.350 0.005 0.000 0.191 497 E C 2.097 178.774 176.600 0.128 0.000 0.981 497 E CA 0.445 56.890 56.400 0.075 0.000 0.830 497 E CB -0.495 29.268 29.700 0.105 0.000 0.775 497 E HN 0.239 nan 8.360 nan 0.000 0.470 498 L N 0.825 122.181 121.223 0.221 0.000 2.291 498 L HA -0.057 4.286 4.340 0.005 0.000 0.214 498 L C 2.284 179.416 176.870 0.438 0.000 1.120 498 L CA 0.467 55.537 54.840 0.384 0.000 0.799 498 L CB -0.095 42.230 42.059 0.443 0.000 0.925 498 L HN 0.014 nan 8.230 nan 0.000 0.446 499 R N 0.097 120.685 120.500 0.148 0.000 2.285 499 R HA -0.046 4.297 4.340 0.005 0.000 0.213 499 R C 1.596 177.831 176.300 -0.109 0.000 1.068 499 R CA 0.443 56.476 56.100 -0.112 0.000 1.004 499 R CB -0.578 29.575 30.300 -0.245 0.000 0.873 499 R HN 0.504 nan 8.270 nan 0.000 0.467 500 N N 0.278 118.849 118.700 -0.215 0.000 2.272 500 N HA -0.136 4.607 4.740 0.005 0.000 0.185 500 N C 0.663 175.857 175.510 -0.527 0.000 1.014 500 N CA 1.115 53.882 53.050 -0.470 0.000 0.870 500 N CB -0.082 37.937 38.487 -0.781 0.000 0.975 500 N HN 0.191 nan 8.380 nan 0.000 0.433 501 F N 1.182 121.080 119.950 -0.086 0.000 2.639 501 F HA 0.173 4.703 4.527 0.005 0.000 0.300 501 F C 0.711 176.570 175.800 0.098 0.000 1.109 501 F CA -0.632 57.299 58.000 -0.115 0.000 1.335 501 F CB -0.212 38.455 39.000 -0.554 0.000 1.014 501 F HN -0.064 nan 8.300 nan 0.000 0.537 502 E N 0.392 120.773 120.200 0.301 0.000 2.373 502 E HA 0.051 4.404 4.350 0.005 0.000 0.267 502 E C -0.382 176.397 176.600 0.299 0.000 1.032 502 E CA -0.737 55.916 56.400 0.421 0.000 0.889 502 E CB 0.732 30.593 29.700 0.270 0.000 0.984 502 E HN 0.202 nan 8.360 nan 0.000 0.425 503 F N 4.196 124.278 119.950 0.219 0.000 2.608 503 F HA 0.056 4.585 4.527 0.005 0.000 0.380 503 F C -1.646 174.228 175.800 0.123 0.000 1.083 503 F CA -1.705 56.383 58.000 0.147 0.000 1.266 503 F CB 0.563 39.645 39.000 0.136 0.000 1.076 503 F HN 0.415 nan 8.300 nan 0.000 0.574 504 P HA -0.024 nan 4.420 nan 0.000 0.266 504 P C -0.367 177.123 177.300 0.317 0.000 1.215 504 P CA -0.021 63.143 63.100 0.107 0.000 0.763 504 P CB 1.226 32.902 31.700 -0.039 0.000 0.806 505 K N 3.340 123.882 120.400 0.236 0.000 2.155 505 K HA -0.098 4.225 4.320 0.005 0.000 0.203 505 K C 1.674 178.398 176.600 0.205 0.000 1.052 505 K CA 1.885 58.312 56.287 0.234 0.000 0.948 505 K CB -0.810 31.783 32.500 0.155 0.000 0.728 505 K HN 0.469 nan 8.250 nan 0.000 0.448 506 T N -1.930 112.725 114.554 0.168 0.000 3.072 506 T HA 0.010 4.363 4.350 0.005 0.000 0.266 506 T C 1.077 175.877 174.700 0.166 0.000 1.127 506 T CA 0.701 62.885 62.100 0.141 0.000 1.107 506 T CB -0.113 68.816 68.868 0.101 0.000 0.910 506 T HN 0.128 nan 8.240 nan 0.000 0.513 507 K N 0.632 121.182 120.400 0.250 0.000 2.576 507 K HA 0.567 4.890 4.320 0.005 0.000 0.209 507 K C -0.465 176.385 176.600 0.416 0.000 1.049 507 K CA -0.213 56.258 56.287 0.307 0.000 1.140 507 K CB 0.251 32.936 32.500 0.309 0.000 0.871 507 K HN 0.462 nan 8.250 nan 0.000 0.479 508 I N -0.871 119.859 120.570 0.268 0.000 2.771 508 I HA 0.096 4.269 4.170 0.005 0.000 0.291 508 I C -1.698 174.490 176.117 0.119 0.000 1.527 508 I CA -0.389 61.020 61.300 0.181 0.000 1.024 508 I CB 2.323 40.290 38.000 -0.056 0.000 1.388 508 I HN -0.197 nan 8.210 nan 0.000 0.447 509 S N 5.602 121.364 115.700 0.103 0.000 2.601 509 S HA 0.323 4.797 4.470 0.005 0.000 0.312 509 S C 0.268 174.940 174.600 0.120 0.000 1.107 509 S CA -0.556 57.709 58.200 0.109 0.000 1.129 509 S CB 1.554 64.819 63.200 0.108 0.000 0.982 509 S HN 0.681 nan 8.310 nan 0.000 0.469 510 Q N 1.796 121.662 119.800 0.111 0.000 2.331 510 Q HA 0.174 4.517 4.340 0.005 0.000 0.203 510 Q C -0.014 176.069 176.000 0.139 0.000 0.944 510 Q CA 0.706 56.577 55.803 0.112 0.000 0.892 510 Q CB -0.037 28.753 28.738 0.088 0.000 0.983 510 Q HN 0.575 nan 8.270 nan 0.000 0.482 511 L N 2.587 123.895 121.223 0.141 0.000 2.466 511 L HA 0.158 4.502 4.340 0.005 0.000 0.248 511 L C 0.410 177.382 176.870 0.170 0.000 1.240 511 L CA -0.433 54.492 54.840 0.142 0.000 1.180 511 L CB -0.060 42.075 42.059 0.128 0.000 1.413 511 L HN 0.089 nan 8.230 nan 0.000 0.406 512 T N -4.209 110.468 114.554 0.205 0.000 2.910 512 T HA 0.241 4.594 4.350 0.005 0.000 0.279 512 T C 0.918 175.737 174.700 0.199 0.000 0.989 512 T CA -0.625 61.644 62.100 0.281 0.000 0.968 512 T CB 1.880 70.993 68.868 0.408 0.000 1.135 512 T HN 0.412 nan 8.240 nan 0.000 0.562 513 E N -0.297 120.001 120.200 0.163 0.000 2.028 513 E HA -0.184 4.169 4.350 0.005 0.000 0.191 513 E C 2.066 178.724 176.600 0.098 0.000 0.988 513 E CA 1.022 57.425 56.400 0.006 0.000 0.799 513 E CB -0.110 29.465 29.700 -0.208 0.000 0.755 513 E HN 0.699 nan 8.360 nan 0.000 0.447 514 Q N 0.790 120.710 119.800 0.200 0.000 2.226 514 Q HA -0.204 4.140 4.340 0.005 0.000 0.204 514 Q C 1.709 177.767 176.000 0.096 0.000 0.975 514 Q CA 1.670 57.523 55.803 0.083 0.000 0.866 514 Q CB -0.102 28.568 28.738 -0.114 0.000 0.915 514 Q HN 0.159 nan 8.270 nan 0.000 0.440 515 E N -0.204 120.088 120.200 0.153 0.000 2.153 515 E HA -0.153 4.201 4.350 0.005 0.000 0.194 515 E C 1.393 178.056 176.600 0.106 0.000 0.988 515 E CA 0.840 57.324 56.400 0.140 0.000 0.811 515 E CB -0.375 29.421 29.700 0.160 0.000 0.746 515 E HN 0.422 nan 8.360 nan 0.000 0.466 516 I N 0.298 120.920 120.570 0.086 0.000 2.399 516 I HA -0.182 3.992 4.170 0.005 0.000 0.254 516 I C 1.267 177.413 176.117 0.049 0.000 1.146 516 I CA 1.255 62.590 61.300 0.059 0.000 1.412 516 I CB -0.484 37.538 38.000 0.036 0.000 1.076 516 I HN 0.039 nan 8.210 nan 0.000 0.432 517 T N -1.032 113.554 114.554 0.054 0.000 2.859 517 T HA 0.480 4.833 4.350 0.005 0.000 0.281 517 T C -0.236 174.506 174.700 0.069 0.000 1.005 517 T CA -0.523 61.605 62.100 0.047 0.000 1.025 517 T CB 0.929 69.818 68.868 0.035 0.000 0.977 517 T HN 0.079 nan 8.240 nan 0.000 0.458 518 S N 3.037 118.765 115.700 0.046 0.000 2.537 518 S HA 0.600 5.074 4.470 0.005 0.000 0.301 518 S C 0.557 175.190 174.600 0.055 0.000 1.092 518 S CA -0.812 57.413 58.200 0.043 0.000 1.048 518 S CB 0.788 63.932 63.200 -0.094 0.000 1.053 518 S HN 0.698 nan 8.310 nan 0.000 0.501 519 L N 3.226 124.532 121.223 0.137 0.000 2.701 519 L HA 0.315 4.659 4.340 0.005 0.000 0.238 519 L C 1.566 178.556 176.870 0.199 0.000 1.106 519 L CA -0.212 54.729 54.840 0.168 0.000 0.898 519 L CB 0.055 42.254 42.059 0.233 0.000 1.188 519 L HN 0.820 nan 8.230 nan 0.000 0.508 520 W N 0.502 121.845 121.300 0.071 0.000 3.013 520 W HA 0.368 5.031 4.660 0.005 0.000 0.280 520 W C 0.390 176.937 176.519 0.047 0.000 1.249 520 W CA 0.335 57.699 57.345 0.032 0.000 1.577 520 W CB -0.301 29.162 29.460 0.006 0.000 1.057 520 W HN 0.117 nan 8.180 nan 0.000 0.613 521 S N 1.044 116.322 115.700 -0.704 0.000 2.661 521 S HA 0.830 5.303 4.470 0.005 0.000 0.285 521 S C -1.146 173.333 174.600 -0.203 0.000 1.138 521 S CA -0.702 57.063 58.200 -0.724 0.000 0.855 521 S CB 2.134 64.393 63.200 -1.569 0.000 1.136 521 S HN 0.352 nan 8.310 nan 0.000 0.484 522 F N -0.723 119.021 119.950 -0.344 0.000 2.654 522 F HA 0.764 5.294 4.527 0.005 0.000 0.308 522 F C -0.744 174.946 175.800 -0.183 0.000 1.108 522 F CA -1.168 56.702 58.000 -0.217 0.000 0.957 522 F CB 0.287 39.207 39.000 -0.134 0.000 1.309 522 F HN 0.735 nan 8.300 nan 0.000 0.446 523 N N 0.490 119.176 118.700 -0.023 0.000 2.476 523 N HA 0.247 4.990 4.740 0.005 0.000 0.287 523 N C 0.445 175.955 175.510 -0.000 0.000 1.262 523 N CA -0.518 52.489 53.050 -0.071 0.000 0.980 523 N CB 0.281 38.747 38.487 -0.035 0.000 1.163 523 N HN 0.688 nan 8.380 nan 0.000 0.592 524 Q N -0.849 118.952 119.800 0.003 0.000 2.119 524 Q HA -0.061 4.282 4.340 0.005 0.000 0.201 524 Q C 1.853 177.858 176.000 0.009 0.000 0.972 524 Q CA 1.705 57.551 55.803 0.071 0.000 0.847 524 Q CB -0.664 28.138 28.738 0.107 0.000 0.903 524 Q HN 0.770 nan 8.270 nan 0.000 0.433 525 A N 1.774 124.591 122.820 -0.005 0.000 1.851 525 A HA -0.234 4.089 4.320 0.005 0.000 0.216 525 A C 2.187 179.743 177.584 -0.047 0.000 1.195 525 A CA 1.682 53.695 52.037 -0.039 0.000 0.622 525 A CB -0.609 18.382 19.000 -0.016 0.000 0.831 525 A HN 0.259 nan 8.150 nan 0.000 0.444 526 R N -0.693 119.817 120.500 0.016 0.000 2.120 526 R HA -0.079 4.264 4.340 0.005 0.000 0.234 526 R C 2.461 178.780 176.300 0.031 0.000 1.123 526 R CA 1.085 57.194 56.100 0.015 0.000 0.975 526 R CB -0.480 29.849 30.300 0.049 0.000 0.866 526 R HN 0.554 nan 8.270 nan 0.000 0.446 527 A N 1.579 124.504 122.820 0.175 0.000 1.883 527 A HA -0.241 4.082 4.320 0.005 0.000 0.217 527 A C 2.075 179.748 177.584 0.149 0.000 1.186 527 A CA 1.634 53.852 52.037 0.302 0.000 0.624 527 A CB -0.423 18.780 19.000 0.338 0.000 0.822 527 A HN 0.239 nan 8.150 nan 0.000 0.444 528 K N -0.347 119.843 120.400 -0.350 0.000 2.057 528 K HA -0.138 4.186 4.320 0.005 0.000 0.206 528 K C 2.360 178.877 176.600 -0.137 0.000 1.050 528 K CA 1.602 57.555 56.287 -0.558 0.000 0.935 528 K CB -0.273 31.736 32.500 -0.819 0.000 0.715 528 K HN 0.433 nan 8.250 nan 0.000 0.439 529 S N 1.068 116.694 115.700 -0.123 0.000 2.374 529 S HA -0.231 4.242 4.470 0.005 0.000 0.227 529 S C 1.869 176.396 174.600 -0.123 0.000 1.037 529 S CA 1.995 60.137 58.200 -0.097 0.000 1.024 529 S CB -0.246 62.902 63.200 -0.087 0.000 0.861 529 S HN 0.645 nan 8.310 nan 0.000 0.456 530 Q N -1.233 118.475 119.800 -0.152 0.000 2.282 530 Q HA 0.184 4.528 4.340 0.005 0.000 0.206 530 Q C 1.547 177.289 176.000 -0.428 0.000 0.878 530 Q CA -0.023 55.575 55.803 -0.342 0.000 0.944 530 Q CB -0.394 28.069 28.738 -0.459 0.000 1.100 530 Q HN 0.606 nan 8.270 nan 0.000 0.509 531 F N 1.965 121.748 119.950 -0.278 0.000 2.206 531 F HA 0.051 4.581 4.527 0.005 0.000 0.298 531 F C 1.652 177.298 175.800 -0.255 0.000 1.090 531 F CA 1.439 59.256 58.000 -0.304 0.000 1.323 531 F CB 0.237 39.184 39.000 -0.088 0.000 1.028 531 F HN 0.018 nan 8.300 nan 0.000 0.492 532 E N 0.602 120.642 120.200 -0.266 0.000 2.038 532 E HA -0.226 4.127 4.350 0.005 0.000 0.195 532 E C 2.202 178.633 176.600 -0.282 0.000 1.000 532 E CA 1.976 58.202 56.400 -0.290 0.000 0.803 532 E CB -0.279 29.347 29.700 -0.122 0.000 0.750 532 E HN 0.530 nan 8.360 nan 0.000 0.448 533 E N -0.841 119.213 120.200 -0.243 0.000 2.051 533 E HA -0.201 4.152 4.350 0.005 0.000 0.192 533 E C 1.907 178.470 176.600 -0.061 0.000 0.991 533 E CA 1.027 57.331 56.400 -0.160 0.000 0.799 533 E CB -0.132 29.461 29.700 -0.179 0.000 0.748 533 E HN 0.301 nan 8.360 nan 0.000 0.449 534 Y N 0.994 121.174 120.300 -0.201 0.000 2.165 534 Y HA -0.219 4.335 4.550 0.006 0.000 0.286 534 Y C 2.296 178.060 175.900 -0.226 0.000 1.155 534 Y CA 1.133 59.118 58.100 -0.191 0.000 1.164 534 Y CB -0.652 37.640 38.460 -0.280 0.000 0.978 534 Y HN -0.007 nan 8.280 nan 0.000 0.513 535 K N 0.743 120.965 120.400 -0.296 0.000 2.057 535 K HA -0.157 4.166 4.320 0.005 0.000 0.206 535 K C 1.683 178.235 176.600 -0.081 0.000 1.050 535 K CA 1.475 57.550 56.287 -0.352 0.000 0.935 535 K CB -0.115 31.992 32.500 -0.655 0.000 0.715 535 K HN 0.149 nan 8.250 nan 0.000 0.439 536 K N -0.361 120.002 120.400 -0.061 0.000 2.525 536 K HA 0.008 4.331 4.320 0.005 0.000 0.192 536 K C 1.140 177.804 176.600 0.108 0.000 1.029 536 K CA 0.589 56.892 56.287 0.027 0.000 1.029 536 K CB 0.347 32.837 32.500 -0.017 0.000 0.814 536 K HN 0.267 nan 8.250 nan 0.000 0.503 537 G N -0.661 108.233 108.800 0.157 0.000 3.440 537 G HA2 -0.047 3.916 3.960 0.005 0.000 0.263 537 G HA3 -0.047 3.916 3.960 0.005 0.000 0.263 537 G C 0.292 175.283 174.900 0.151 0.000 1.236 537 G CA -0.039 45.149 45.100 0.147 0.000 0.927 537 G HN 0.288 nan 8.290 nan 0.000 0.530 538 Y N -2.309 118.009 120.300 0.029 0.000 2.499 538 Y HA 0.325 4.878 4.550 0.005 0.000 0.253 538 Y C 1.416 177.373 175.900 0.097 0.000 1.105 538 Y CA -0.571 57.551 58.100 0.038 0.000 1.240 538 Y CB 0.697 39.174 38.460 0.028 0.000 1.289 538 Y HN 0.248 nan 8.280 nan 0.000 0.534 539 F N 0.660 120.657 119.950 0.077 0.000 2.680 539 F HA 0.302 4.832 4.527 0.006 0.000 0.290 539 F C 0.407 176.205 175.800 -0.003 0.000 1.114 539 F CA 0.183 58.200 58.000 0.028 0.000 1.333 539 F CB 0.729 39.744 39.000 0.024 0.000 1.091 539 F HN -0.280 nan 8.300 nan 0.000 0.606 540 E N 1.295 121.562 120.200 0.112 0.000 2.081 540 E HA 0.520 4.873 4.350 0.005 0.000 0.276 540 E C -0.034 176.541 176.600 -0.042 0.000 0.950 540 E CA -0.193 56.224 56.400 0.028 0.000 0.776 540 E CB 1.171 30.921 29.700 0.083 0.000 1.094 540 E HN 0.370 nan 8.360 nan 0.000 0.402 541 G N 1.163 109.907 108.800 -0.092 0.000 2.731 541 G HA2 0.646 4.609 3.960 0.005 0.000 0.309 541 G HA3 0.646 4.609 3.960 0.005 0.000 0.309 541 G C -1.343 173.500 174.900 -0.096 0.000 1.273 541 G CA -0.150 44.889 45.100 -0.102 0.000 0.798 541 G HN 0.517 nan 8.290 nan 0.000 0.509 542 A N 0.000 122.763 122.820 -0.095 0.000 2.254 542 A HA 0.000 4.323 4.320 0.005 0.000 0.244 542 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 542 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 542 A HN 0.000 nan 8.150 nan 0.000 0.486