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 2vl8_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 SXXXARAKSQ 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 N N 1.759 120.454 118.700 -0.008 0.000 2.492 2 N HA 0.256 5.000 4.740 0.007 0.000 0.262 2 N C -0.659 174.886 175.510 0.057 0.000 1.202 2 N CA -0.276 52.801 53.050 0.045 0.000 0.926 2 N CB 1.139 39.652 38.487 0.043 0.000 1.078 2 N HN 0.078 nan 8.380 nan 0.000 0.454 3 L N 3.835 125.160 121.223 0.171 0.000 2.513 3 L HA 0.032 4.376 4.340 0.007 0.000 0.272 3 L C 0.253 177.301 176.870 0.297 0.000 1.187 3 L CA 0.432 55.413 54.840 0.234 0.000 0.895 3 L CB 0.586 42.799 42.059 0.257 0.000 1.147 3 L HN 0.237 nan 8.230 nan 0.000 0.483 4 V N 6.896 126.940 119.914 0.216 0.000 2.790 4 V HA -0.177 3.947 4.120 0.007 0.000 0.304 4 V C 0.968 177.198 176.094 0.227 0.000 1.142 4 V CA 0.407 62.818 62.300 0.184 0.000 1.282 4 V CB -0.164 31.800 31.823 0.236 0.000 0.877 4 V HN 1.040 nan 8.190 nan 0.000 0.504 5 N N 4.428 123.124 118.700 -0.007 0.000 2.307 5 N HA 0.015 4.759 4.740 0.007 0.000 0.230 5 N C 1.205 176.719 175.510 0.007 0.000 1.297 5 N CA 0.484 53.472 53.050 -0.104 0.000 0.884 5 N CB 0.222 38.635 38.487 -0.123 0.000 1.115 5 N HN 0.765 nan 8.380 nan 0.000 0.436 6 K N 1.125 121.533 120.400 0.014 0.000 2.034 6 K HA -0.286 4.038 4.320 0.007 0.000 0.214 6 K C 1.714 178.273 176.600 -0.069 0.000 1.051 6 K CA 1.794 58.061 56.287 -0.034 0.000 0.931 6 K CB -0.257 32.228 32.500 -0.024 0.000 0.715 6 K HN 0.650 nan 8.250 nan 0.000 0.446 7 A N 0.904 123.688 122.820 -0.060 0.000 1.902 7 A HA -0.215 4.109 4.320 0.007 0.000 0.217 7 A C 2.037 179.591 177.584 -0.051 0.000 1.181 7 A CA 1.712 53.714 52.037 -0.058 0.000 0.623 7 A CB -0.545 18.421 19.000 -0.058 0.000 0.818 7 A HN 0.554 nan 8.150 nan 0.000 0.443 8 Q N -1.182 118.592 119.800 -0.043 0.000 2.119 8 Q HA -0.109 4.235 4.340 0.007 0.000 0.201 8 Q C 2.030 178.021 176.000 -0.016 0.000 0.972 8 Q CA 1.281 57.071 55.803 -0.021 0.000 0.847 8 Q CB -0.289 28.446 28.738 -0.006 0.000 0.903 8 Q HN 0.560 nan 8.270 nan 0.000 0.433 9 L N 0.963 122.153 121.223 -0.055 0.000 2.056 9 L HA -0.191 4.153 4.340 0.007 0.000 0.207 9 L C 2.063 178.903 176.870 -0.050 0.000 1.078 9 L CA 1.778 56.544 54.840 -0.123 0.000 0.749 9 L CB -0.382 41.475 42.059 -0.337 0.000 0.901 9 L HN 0.164 nan 8.230 nan 0.000 0.433 10 Q N -0.687 119.096 119.800 -0.027 0.000 2.152 10 Q HA -0.237 4.107 4.340 0.007 0.000 0.206 10 Q C 2.107 178.154 176.000 0.079 0.000 0.985 10 Q CA 1.665 57.505 55.803 0.062 0.000 0.863 10 Q CB -0.137 28.611 28.738 0.016 0.000 0.904 10 Q HN 0.448 nan 8.270 nan 0.000 0.422 11 K N 0.255 120.661 120.400 0.009 0.000 2.057 11 K HA -0.093 4.231 4.320 0.007 0.000 0.207 11 K C 2.014 178.638 176.600 0.040 0.000 1.049 11 K CA 1.220 57.502 56.287 -0.009 0.000 0.931 11 K CB -0.192 32.287 32.500 -0.035 0.000 0.714 11 K HN 0.309 nan 8.250 nan 0.000 0.440 12 M N 0.154 119.775 119.600 0.037 0.000 2.132 12 M HA -0.112 4.372 4.480 0.007 0.000 0.263 12 M C 1.972 178.288 176.300 0.025 0.000 1.065 12 M CA 1.708 57.032 55.300 0.039 0.000 1.122 12 M CB -0.175 32.451 32.600 0.043 0.000 1.365 12 M HN 0.058 nan 8.290 nan 0.000 0.411 13 A N -1.335 121.496 122.820 0.018 0.000 2.345 13 A HA 0.065 4.389 4.320 0.007 0.000 0.225 13 A C 0.111 177.661 177.584 -0.058 0.000 1.243 13 A CA -0.408 51.591 52.037 -0.062 0.000 0.875 13 A CB -0.596 18.334 19.000 -0.117 0.000 0.929 13 A HN 0.425 nan 8.150 nan 0.000 0.502 14 Y N 0.670 120.919 120.300 -0.084 0.000 2.632 14 Y HA 0.307 4.861 4.550 0.006 0.000 0.329 14 Y C -0.383 175.449 175.900 -0.114 0.000 1.174 14 Y CA 0.388 58.438 58.100 -0.084 0.000 1.469 14 Y CB 0.508 38.930 38.460 -0.063 0.000 1.242 14 Y HN -0.019 nan 8.280 nan 0.000 0.540 15 V N 7.735 127.248 119.914 -0.668 0.000 2.409 15 V HA 0.194 4.318 4.120 0.007 0.000 0.290 15 V C -0.217 175.318 176.094 -0.933 0.000 1.017 15 V CA -1.643 60.282 62.300 -0.625 0.000 0.841 15 V CB 1.336 32.954 31.823 -0.341 0.000 1.003 15 V HN 0.675 nan 8.190 nan 0.000 0.426 16 K N 3.522 123.340 120.400 -0.970 0.000 2.530 16 K HA 0.015 4.339 4.320 0.007 0.000 0.280 16 K C 0.339 176.562 176.600 -0.629 0.000 1.004 16 K CA 0.587 56.328 56.287 -0.910 0.000 1.071 16 K CB -0.041 31.994 32.500 -0.775 0.000 0.876 16 K HN 0.573 nan 8.250 nan 0.000 0.487 17 F N -0.954 118.900 119.950 -0.160 0.000 2.841 17 F HA -0.324 4.207 4.527 0.007 0.000 0.384 17 F C 0.725 176.464 175.800 -0.103 0.000 0.622 17 F CA 0.975 58.922 58.000 -0.087 0.000 1.044 17 F CB -1.621 37.346 39.000 -0.054 0.000 1.571 17 F HN 0.643 nan 8.300 nan 0.000 0.296 18 R N 1.922 122.386 120.500 -0.060 0.000 2.489 18 R HA 0.407 4.751 4.340 0.007 0.000 0.287 18 R C 0.414 176.692 176.300 -0.036 0.000 1.053 18 R CA -0.288 55.771 56.100 -0.069 0.000 1.036 18 R CB 0.289 30.493 30.300 -0.160 0.000 0.966 18 R HN 0.245 nan 8.270 nan 0.000 0.432 19 I N 3.950 124.512 120.570 -0.013 0.000 2.845 19 I HA -0.156 4.018 4.170 0.007 0.000 0.296 19 I C 0.870 176.996 176.117 0.016 0.000 1.216 19 I CA 0.883 62.188 61.300 0.009 0.000 1.438 19 I CB 0.389 38.393 38.000 0.006 0.000 1.342 19 I HN 0.459 nan 8.210 nan 0.000 0.577 20 Q N 5.613 125.460 119.800 0.078 0.000 2.325 20 Q HA 0.079 4.423 4.340 0.007 0.000 0.256 20 Q C -0.533 175.553 176.000 0.144 0.000 1.142 20 Q CA -0.294 55.613 55.803 0.174 0.000 0.902 20 Q CB 0.434 29.265 28.738 0.155 0.000 1.350 20 Q HN 0.465 nan 8.270 nan 0.000 0.449 21 E N 1.610 121.904 120.200 0.156 0.000 2.390 21 E HA -0.051 4.303 4.350 0.007 0.000 0.261 21 E C 0.225 176.952 176.600 0.213 0.000 1.076 21 E CA -0.252 56.227 56.400 0.132 0.000 0.905 21 E CB 0.615 30.296 29.700 -0.030 0.000 0.984 21 E HN 0.397 nan 8.360 nan 0.000 0.427 22 D N 1.917 122.425 120.400 0.180 0.000 2.116 22 D HA -0.186 4.458 4.640 0.007 0.000 0.193 22 D C 1.212 177.626 176.300 0.190 0.000 0.998 22 D CA 1.365 55.455 54.000 0.150 0.000 0.836 22 D CB 0.027 40.899 40.800 0.120 0.000 0.951 22 D HN 0.468 nan 8.370 nan 0.000 0.449 23 E N -0.944 119.427 120.200 0.285 0.000 2.265 23 E HA -0.164 4.190 4.350 0.007 0.000 0.196 23 E C 1.665 178.523 176.600 0.431 0.000 0.996 23 E CA 0.528 57.136 56.400 0.347 0.000 0.832 23 E CB -0.179 29.772 29.700 0.418 0.000 0.756 23 E HN 0.419 nan 8.360 nan 0.000 0.491 24 Y N 0.102 120.564 120.300 0.270 0.000 2.262 24 Y HA -0.046 4.508 4.550 0.007 0.000 0.295 24 Y C 1.945 177.854 175.900 0.014 0.000 1.121 24 Y CA 0.503 58.652 58.100 0.081 0.000 1.144 24 Y CB -0.409 38.053 38.460 0.002 0.000 1.043 24 Y HN -0.151 nan 8.280 nan 0.000 0.528 25 V N 1.265 121.131 119.914 -0.080 0.000 2.250 25 V HA -0.415 3.709 4.120 0.007 0.000 0.250 25 V C 2.758 178.796 176.094 -0.093 0.000 1.060 25 V CA 2.245 64.457 62.300 -0.146 0.000 1.030 25 V CB -1.843 29.960 31.823 -0.033 0.000 0.643 25 V HN 0.535 nan 8.190 nan 0.000 0.445 26 A N -0.043 122.778 122.820 0.003 0.000 1.903 26 A HA -0.268 4.056 4.320 0.007 0.000 0.219 26 A C 2.178 179.764 177.584 0.003 0.000 1.191 26 A CA 2.509 54.559 52.037 0.021 0.000 0.638 26 A CB -0.695 18.346 19.000 0.067 0.000 0.823 26 A HN 0.544 nan 8.150 nan 0.000 0.451 27 I N -0.420 120.155 120.570 0.008 0.000 2.163 27 I HA -0.305 3.869 4.170 0.007 0.000 0.243 27 I C 2.446 178.526 176.117 -0.062 0.000 1.085 27 I CA 1.476 62.781 61.300 0.007 0.000 1.347 27 I CB -0.400 37.622 38.000 0.036 0.000 1.044 27 I HN 0.320 nan 8.210 nan 0.000 0.408 28 L N 0.134 121.243 121.223 -0.189 0.000 2.056 28 L HA -0.207 4.137 4.340 0.007 0.000 0.207 28 L C 2.366 179.183 176.870 -0.088 0.000 1.078 28 L CA 1.181 55.900 54.840 -0.202 0.000 0.749 28 L CB -0.874 40.977 42.059 -0.347 0.000 0.901 28 L HN 0.294 nan 8.230 nan 0.000 0.433 29 N N 0.666 119.322 118.700 -0.072 0.000 2.018 29 N HA -0.206 4.538 4.740 0.007 0.000 0.196 29 N C 1.897 177.412 175.510 0.009 0.000 1.043 29 N CA 1.855 54.889 53.050 -0.026 0.000 0.856 29 N CB -0.529 37.946 38.487 -0.020 0.000 1.042 29 N HN 0.331 nan 8.380 nan 0.000 0.423 30 A N 0.769 123.597 122.820 0.013 0.000 1.908 30 A HA -0.117 4.207 4.320 0.007 0.000 0.218 30 A C 2.242 179.869 177.584 0.072 0.000 1.181 30 A CA 1.257 53.314 52.037 0.034 0.000 0.627 30 A CB -0.760 18.253 19.000 0.022 0.000 0.818 30 A HN 0.292 nan 8.150 nan 0.000 0.445 31 L N -0.028 121.248 121.223 0.087 0.000 2.093 31 L HA -0.089 4.255 4.340 0.007 0.000 0.208 31 L C 2.193 179.198 176.870 0.224 0.000 1.085 31 L CA 2.640 57.577 54.840 0.160 0.000 0.755 31 L CB -0.597 41.568 42.059 0.176 0.000 0.904 31 L HN 0.596 nan 8.230 nan 0.000 0.435 32 E N -0.068 120.222 120.200 0.151 0.000 2.051 32 E HA -0.283 4.071 4.350 0.007 0.000 0.192 32 E C 1.972 178.651 176.600 0.133 0.000 0.991 32 E CA 1.628 58.116 56.400 0.147 0.000 0.799 32 E CB -0.208 29.529 29.700 0.061 0.000 0.748 32 E HN 0.797 nan 8.360 nan 0.000 0.449 33 E N -0.545 119.709 120.200 0.090 0.000 2.204 33 E HA -0.235 4.119 4.350 0.007 0.000 0.194 33 E C 2.006 178.637 176.600 0.051 0.000 0.989 33 E CA 0.836 57.271 56.400 0.058 0.000 0.824 33 E CB -0.576 29.146 29.700 0.038 0.000 0.756 33 E HN 0.427 nan 8.360 nan 0.000 0.477 34 Y N 2.332 122.608 120.300 -0.041 0.000 2.128 34 Y HA -0.258 4.296 4.550 0.007 0.000 0.284 34 Y C 2.182 178.006 175.900 -0.126 0.000 1.154 34 Y CA 2.116 60.146 58.100 -0.116 0.000 1.149 34 Y CB -0.298 38.040 38.460 -0.204 0.000 0.976 34 Y HN 0.090 nan 8.280 nan 0.000 0.505 35 H N -0.152 118.906 119.070 -0.021 0.000 2.521 35 H HA -0.043 4.517 4.556 0.006 0.000 0.286 35 H C 0.895 176.147 175.328 -0.127 0.000 1.034 35 H CA 1.169 57.156 56.048 -0.102 0.000 1.278 35 H CB -0.130 29.655 29.762 0.038 0.000 1.386 35 H HN 0.457 nan 8.280 nan 0.000 0.567 36 N N 0.268 118.963 118.700 -0.010 0.000 2.322 36 N HA 0.031 4.775 4.740 0.007 0.000 0.194 36 N C 0.789 176.254 175.510 -0.076 0.000 1.126 36 N CA 0.191 53.224 53.050 -0.029 0.000 0.845 36 N CB 0.271 38.757 38.487 -0.001 0.000 0.976 36 N HN 0.362 nan 8.380 nan 0.000 0.475 37 M N -0.201 119.301 119.600 -0.163 0.000 2.560 37 M HA 0.161 4.645 4.480 0.007 0.000 0.297 37 M C 0.986 177.189 176.300 -0.161 0.000 1.201 37 M CA -0.113 55.093 55.300 -0.158 0.000 0.973 37 M CB 0.293 32.780 32.600 -0.188 0.000 1.401 37 M HN -0.082 nan 8.290 nan 0.000 0.497 38 S N 0.747 116.365 115.700 -0.137 0.000 2.402 38 S HA -0.191 4.283 4.470 0.007 0.000 0.233 38 S C 1.722 176.286 174.600 -0.059 0.000 1.030 38 S CA 1.604 59.745 58.200 -0.099 0.000 1.003 38 S CB -0.154 63.009 63.200 -0.063 0.000 0.813 38 S HN 0.504 nan 8.310 nan 0.000 0.477 39 E N 1.737 121.909 120.200 -0.047 0.000 2.358 39 E HA 0.125 4.479 4.350 0.007 0.000 0.195 39 E C 0.346 176.934 176.600 -0.021 0.000 1.010 39 E CA 0.048 56.432 56.400 -0.027 0.000 0.856 39 E CB -0.084 29.604 29.700 -0.019 0.000 0.795 39 E HN 0.284 nan 8.360 nan 0.000 0.504 40 S N 0.562 116.243 115.700 -0.031 0.000 2.573 40 S HA 0.099 4.573 4.470 0.007 0.000 0.277 40 S C 0.123 174.723 174.600 -0.002 0.000 1.346 40 S CA 0.103 58.294 58.200 -0.016 0.000 1.034 40 S CB 0.709 63.895 63.200 -0.023 0.000 0.879 40 S HN 0.445 nan 8.310 nan 0.000 0.528 41 S N 1.682 117.390 115.700 0.015 0.000 2.576 41 S HA 0.081 4.555 4.470 0.007 0.000 0.272 41 S C 1.338 175.961 174.600 0.039 0.000 1.352 41 S CA -0.742 57.474 58.200 0.027 0.000 1.021 41 S CB 0.353 63.574 63.200 0.035 0.000 0.887 41 S HN 0.404 nan 8.310 nan 0.000 0.542 42 V N 2.497 122.438 119.914 0.045 0.000 2.343 42 V HA -0.135 3.989 4.120 0.007 0.000 0.247 42 V C 2.542 178.680 176.094 0.074 0.000 1.051 42 V CA 1.719 64.056 62.300 0.062 0.000 1.036 42 V CB -1.093 30.761 31.823 0.053 0.000 0.654 42 V HN 0.808 nan 8.190 nan 0.000 0.451 43 V N -0.061 119.882 119.914 0.048 0.000 2.287 43 V HA -0.235 3.889 4.120 0.007 0.000 0.248 43 V C 2.659 178.791 176.094 0.063 0.000 1.053 43 V CA 1.980 64.291 62.300 0.020 0.000 1.027 43 V CB -0.670 31.185 31.823 0.054 0.000 0.646 43 V HN 0.553 nan 8.190 nan 0.000 0.447 44 E N 0.312 120.552 120.200 0.066 0.000 2.085 44 E HA -0.239 4.115 4.350 0.007 0.000 0.194 44 E C 2.251 178.900 176.600 0.081 0.000 0.994 44 E CA 1.316 57.754 56.400 0.064 0.000 0.801 44 E CB -0.310 29.417 29.700 0.046 0.000 0.743 44 E HN 0.605 nan 8.360 nan 0.000 0.453 45 K N 0.048 120.511 120.400 0.105 0.000 2.057 45 K HA -0.184 4.140 4.320 0.007 0.000 0.207 45 K C 2.258 178.993 176.600 0.224 0.000 1.049 45 K CA 1.249 57.651 56.287 0.193 0.000 0.931 45 K CB -0.426 32.181 32.500 0.179 0.000 0.714 45 K HN 0.143 nan 8.250 nan 0.000 0.440 46 Y N 2.041 122.375 120.300 0.056 0.000 2.128 46 Y HA -0.207 4.347 4.550 0.006 0.000 0.284 46 Y C 1.903 177.808 175.900 0.009 0.000 1.154 46 Y CA 1.366 59.476 58.100 0.017 0.000 1.149 46 Y CB -0.319 38.060 38.460 -0.134 0.000 0.976 46 Y HN -0.060 nan 8.280 nan 0.000 0.505 47 L N 0.004 121.191 121.223 -0.060 0.000 2.083 47 L HA -0.208 4.136 4.340 0.007 0.000 0.209 47 L C 2.472 179.260 176.870 -0.136 0.000 1.083 47 L CA 1.689 56.471 54.840 -0.097 0.000 0.752 47 L CB -0.540 41.538 42.059 0.033 0.000 0.899 47 L HN 0.116 nan 8.230 nan 0.000 0.433 48 K N 0.823 121.185 120.400 -0.062 0.000 2.025 48 K HA -0.130 4.194 4.320 0.007 0.000 0.207 48 K C 1.985 178.459 176.600 -0.210 0.000 1.049 48 K CA 1.425 57.683 56.287 -0.048 0.000 0.933 48 K CB -0.381 32.187 32.500 0.114 0.000 0.714 48 K HN 0.131 nan 8.250 nan 0.000 0.438 49 L N 0.671 121.697 121.223 -0.329 0.000 2.043 49 L HA -0.244 4.100 4.340 0.007 0.000 0.212 49 L C 2.603 178.955 176.870 -0.864 0.000 1.075 49 L CA 1.855 56.338 54.840 -0.595 0.000 0.752 49 L CB -0.528 41.252 42.059 -0.466 0.000 0.891 49 L HN 0.281 nan 8.230 nan 0.000 0.432 50 K N -0.001 119.923 120.400 -0.793 0.000 2.057 50 K HA -0.203 4.121 4.320 0.007 0.000 0.207 50 K C 1.699 178.031 176.600 -0.446 0.000 1.049 50 K CA 1.688 57.529 56.287 -0.743 0.000 0.931 50 K CB 0.014 32.304 32.500 -0.350 0.000 0.714 50 K HN 0.228 nan 8.250 nan 0.000 0.440 51 D N 0.772 121.000 120.400 -0.288 0.000 2.144 51 D HA -0.136 4.508 4.640 0.007 0.000 0.199 51 D C 1.881 178.070 176.300 -0.184 0.000 0.984 51 D CA 1.081 54.981 54.000 -0.167 0.000 0.834 51 D CB -0.063 40.679 40.800 -0.096 0.000 0.955 51 D HN 0.319 nan 8.370 nan 0.000 0.465 52 I N 0.652 121.067 120.570 -0.259 0.000 2.286 52 I HA -0.251 3.923 4.170 0.007 0.000 0.248 52 I C 2.078 178.052 176.117 -0.238 0.000 1.115 52 I CA 0.779 61.956 61.300 -0.204 0.000 1.392 52 I CB -0.204 37.663 38.000 -0.221 0.000 1.065 52 I HN -0.056 nan 8.210 nan 0.000 0.418 53 N N 1.055 119.482 118.700 -0.455 0.000 2.188 53 N HA -0.155 4.589 4.740 0.007 0.000 0.184 53 N C 1.640 177.053 175.510 -0.163 0.000 1.018 53 N CA 1.216 54.027 53.050 -0.398 0.000 0.858 53 N CB 0.012 38.087 38.487 -0.686 0.000 0.989 53 N HN 0.169 nan 8.380 nan 0.000 0.426 54 N N 0.204 118.817 118.700 -0.145 0.000 2.171 54 N HA -0.024 4.720 4.740 0.007 0.000 0.184 54 N C 1.583 177.092 175.510 -0.001 0.000 1.021 54 N CA 0.590 53.610 53.050 -0.049 0.000 0.854 54 N CB -0.292 38.168 38.487 -0.046 0.000 0.994 54 N HN 0.296 nan 8.380 nan 0.000 0.426 55 L N 0.494 121.717 121.223 0.001 0.000 2.127 55 L HA -0.161 4.183 4.340 0.007 0.000 0.211 55 L C 2.083 179.028 176.870 0.124 0.000 1.089 55 L CA 1.089 55.966 54.840 0.061 0.000 0.757 55 L CB -0.684 41.409 42.059 0.056 0.000 0.899 55 L HN 0.159 nan 8.230 nan 0.000 0.434 56 T N -0.634 113.983 114.554 0.106 0.000 2.770 56 T HA -0.134 4.220 4.350 0.007 0.000 0.263 56 T C 1.321 176.128 174.700 0.179 0.000 1.039 56 T CA 1.557 63.757 62.100 0.167 0.000 1.142 56 T CB -0.268 68.699 68.868 0.166 0.000 0.868 56 T HN 0.550 nan 8.240 nan 0.000 0.435 57 D N 0.748 121.215 120.400 0.111 0.000 2.355 57 D HA 0.009 4.653 4.640 0.007 0.000 0.218 57 D C 1.670 178.029 176.300 0.098 0.000 1.004 57 D CA 0.185 54.250 54.000 0.109 0.000 0.880 57 D CB -0.569 40.273 40.800 0.069 0.000 0.911 57 D HN 0.163 nan 8.370 nan 0.000 0.528 58 N N 0.046 118.805 118.700 0.099 0.000 2.120 58 N HA -0.250 4.494 4.740 0.007 0.000 0.188 58 N C 1.524 177.094 175.510 0.099 0.000 1.024 58 N CA 1.127 54.221 53.050 0.074 0.000 0.852 58 N CB -0.574 37.953 38.487 0.066 0.000 1.003 58 N HN 0.385 nan 8.380 nan 0.000 0.424 59 Y N 0.693 121.054 120.300 0.101 0.000 2.128 59 Y HA -0.101 4.453 4.550 0.007 0.000 0.284 59 Y C 2.035 178.030 175.900 0.158 0.000 1.154 59 Y CA 1.623 59.837 58.100 0.189 0.000 1.149 59 Y CB -0.237 38.353 38.460 0.217 0.000 0.976 59 Y HN 0.085 nan 8.280 nan 0.000 0.505 60 L N 0.010 121.437 121.223 0.339 0.000 2.141 60 L HA -0.209 4.135 4.340 0.007 0.000 0.209 60 L C 2.113 179.021 176.870 0.063 0.000 1.094 60 L CA 1.559 56.543 54.840 0.239 0.000 0.763 60 L CB -0.562 41.608 42.059 0.186 0.000 0.908 60 L HN 0.263 nan 8.230 nan 0.000 0.437 61 N N -0.870 117.838 118.700 0.012 0.000 2.216 61 N HA -0.129 4.615 4.740 0.007 0.000 0.183 61 N C 1.667 177.082 175.510 -0.158 0.000 1.017 61 N CA 1.451 54.470 53.050 -0.052 0.000 0.861 61 N CB 0.146 38.611 38.487 -0.038 0.000 0.986 61 N HN 0.115 nan 8.380 nan 0.000 0.428 62 T N -1.129 113.255 114.554 -0.285 0.000 2.896 62 T HA -0.006 4.348 4.350 0.007 0.000 0.263 62 T C -0.249 173.965 174.700 -0.811 0.000 1.050 62 T CA 1.031 62.785 62.100 -0.577 0.000 1.140 62 T CB -0.153 68.260 68.868 -0.759 0.000 0.877 62 T HN 0.175 nan 8.240 nan 0.000 0.457 63 Y N 1.486 121.583 120.300 -0.338 0.000 2.842 63 Y HA 0.437 4.991 4.550 0.006 0.000 0.334 63 Y C 1.093 176.907 175.900 -0.143 0.000 1.019 63 Y CA -1.148 56.775 58.100 -0.296 0.000 1.258 63 Y CB 0.535 38.678 38.460 -0.528 0.000 1.106 63 Y HN -0.078 nan 8.280 nan 0.000 0.545 64 K N 1.066 121.463 120.400 -0.006 0.000 2.296 64 K HA -0.026 4.298 4.320 0.007 0.000 0.200 64 K C 0.857 177.481 176.600 0.040 0.000 1.048 64 K CA 0.920 57.218 56.287 0.018 0.000 0.966 64 K CB 0.220 32.714 32.500 -0.010 0.000 0.754 64 K HN 0.536 nan 8.250 nan 0.000 0.466 65 K N 0.679 121.106 120.400 0.045 0.000 2.374 65 K HA 0.084 4.408 4.320 0.007 0.000 0.196 65 K C 0.647 177.275 176.600 0.047 0.000 1.023 65 K CA -0.147 56.163 56.287 0.038 0.000 1.103 65 K CB 0.738 33.253 32.500 0.025 0.000 0.848 65 K HN -0.114 nan 8.250 nan 0.000 0.528 66 S N 0.639 116.388 115.700 0.082 0.000 2.558 66 S HA 0.027 4.501 4.470 0.007 0.000 0.287 66 S C 1.314 175.937 174.600 0.038 0.000 1.321 66 S CA -0.101 58.143 58.200 0.072 0.000 1.048 66 S CB 0.762 64.065 63.200 0.172 0.000 0.844 66 S HN 0.436 nan 8.310 nan 0.000 0.512 67 G N 3.473 112.263 108.800 -0.017 0.000 2.920 67 G HA2 -0.009 3.955 3.960 0.007 0.000 0.208 67 G HA3 -0.009 3.955 3.960 0.007 0.000 0.208 67 G C 1.357 176.212 174.900 -0.075 0.000 1.159 67 G CA -0.194 44.880 45.100 -0.044 0.000 0.784 67 G HN 0.768 nan 8.290 nan 0.000 0.535 68 R N 0.140 120.585 120.500 -0.092 0.000 2.161 68 R HA 0.015 4.359 4.340 0.007 0.000 0.213 68 R C 1.863 178.096 176.300 -0.112 0.000 1.055 68 R CA 0.508 56.490 56.100 -0.196 0.000 0.996 68 R CB -0.093 29.938 30.300 -0.447 0.000 0.901 68 R HN 0.180 nan 8.270 nan 0.000 0.456 69 N N 1.418 120.119 118.700 0.002 0.000 2.205 69 N HA -0.193 4.551 4.740 0.007 0.000 0.186 69 N C 1.495 177.013 175.510 0.013 0.000 1.015 69 N CA 1.198 54.276 53.050 0.048 0.000 0.862 69 N CB -0.113 38.433 38.487 0.097 0.000 0.986 69 N HN 0.222 nan 8.380 nan 0.000 0.429 70 K N 0.490 120.886 120.400 -0.006 0.000 2.057 70 K HA 0.022 4.346 4.320 0.007 0.000 0.206 70 K C 1.841 178.428 176.600 -0.022 0.000 1.050 70 K CA 1.154 57.434 56.287 -0.011 0.000 0.935 70 K CB -0.061 32.432 32.500 -0.011 0.000 0.715 70 K HN 0.140 nan 8.250 nan 0.000 0.439 71 A N 1.106 123.907 122.820 -0.033 0.000 1.930 71 A HA -0.080 4.244 4.320 0.007 0.000 0.217 71 A C 2.051 179.628 177.584 -0.012 0.000 1.175 71 A CA 1.042 53.059 52.037 -0.033 0.000 0.627 71 A CB -0.449 18.525 19.000 -0.045 0.000 0.815 71 A HN 0.285 nan 8.150 nan 0.000 0.443 72 L N -0.660 120.555 121.223 -0.013 0.000 2.156 72 L HA -0.135 4.209 4.340 0.007 0.000 0.208 72 L C 2.427 179.353 176.870 0.095 0.000 1.095 72 L CA 0.987 55.864 54.840 0.063 0.000 0.770 72 L CB -0.370 41.686 42.059 -0.003 0.000 0.914 72 L HN 0.273 nan 8.230 nan 0.000 0.439 73 K N 0.411 120.831 120.400 0.032 0.000 2.057 73 K HA -0.197 4.127 4.320 0.007 0.000 0.207 73 K C 2.065 178.633 176.600 -0.054 0.000 1.049 73 K CA 1.121 57.410 56.287 0.004 0.000 0.931 73 K CB -0.146 32.352 32.500 -0.004 0.000 0.714 73 K HN 0.081 nan 8.250 nan 0.000 0.440 74 K N 0.925 121.264 120.400 -0.101 0.000 2.009 74 K HA -0.157 4.167 4.320 0.007 0.000 0.210 74 K C 1.963 178.299 176.600 -0.440 0.000 1.049 74 K CA 1.152 57.267 56.287 -0.287 0.000 0.929 74 K CB -0.548 31.764 32.500 -0.315 0.000 0.714 74 K HN -0.006 nan 8.250 nan 0.000 0.440 75 F N 1.884 121.609 119.950 -0.375 0.000 2.087 75 F HA -0.287 4.244 4.527 0.007 0.000 0.299 75 F C 1.551 177.305 175.800 -0.076 0.000 1.100 75 F CA 1.902 59.790 58.000 -0.186 0.000 1.226 75 F CB -0.285 38.687 39.000 -0.046 0.000 0.983 75 F HN 0.021 nan 8.300 nan 0.000 0.479 76 K N -0.034 120.252 120.400 -0.190 0.000 2.152 76 K HA -0.205 4.119 4.320 0.007 0.000 0.206 76 K C 1.958 178.508 176.600 -0.083 0.000 1.048 76 K CA 1.869 58.039 56.287 -0.195 0.000 0.933 76 K CB -0.299 32.167 32.500 -0.056 0.000 0.721 76 K HN 0.463 nan 8.250 nan 0.000 0.447 77 E N -0.391 119.756 120.200 -0.087 0.000 2.152 77 E HA -0.151 4.203 4.350 0.007 0.000 0.192 77 E C 1.676 178.349 176.600 0.122 0.000 0.983 77 E CA 0.802 57.200 56.400 -0.003 0.000 0.818 77 E CB -0.001 29.671 29.700 -0.046 0.000 0.758 77 E HN 0.317 nan 8.360 nan 0.000 0.467 78 Y N 0.676 120.970 120.300 -0.011 0.000 2.293 78 Y HA -0.087 4.467 4.550 0.006 0.000 0.291 78 Y C 2.075 177.935 175.900 -0.066 0.000 1.137 78 Y CA 0.437 58.534 58.100 -0.005 0.000 1.202 78 Y CB -0.538 37.962 38.460 0.067 0.000 0.990 78 Y HN 0.030 nan 8.280 nan 0.000 0.537 79 L N -1.119 120.087 121.223 -0.028 0.000 2.027 79 L HA -0.196 4.148 4.340 0.007 0.000 0.206 79 L C 2.315 179.308 176.870 0.205 0.000 1.074 79 L CA 1.689 56.497 54.840 -0.052 0.000 0.745 79 L CB -0.979 40.918 42.059 -0.270 0.000 0.898 79 L HN 0.089 nan 8.230 nan 0.000 0.433 80 T N -0.177 114.502 114.554 0.208 0.000 2.720 80 T HA -0.228 4.126 4.350 0.007 0.000 0.268 80 T C 1.943 176.698 174.700 0.092 0.000 1.037 80 T CA 1.533 63.699 62.100 0.110 0.000 1.144 80 T CB -0.204 68.714 68.868 0.083 0.000 0.864 80 T HN 0.222 nan 8.240 nan 0.000 0.444 81 M N 0.656 120.326 119.600 0.116 0.000 2.108 81 M HA -0.142 4.342 4.480 0.007 0.000 0.261 81 M C 2.435 178.782 176.300 0.079 0.000 1.066 81 M CA 1.568 56.925 55.300 0.095 0.000 1.107 81 M CB -0.362 32.308 32.600 0.117 0.000 1.356 81 M HN 0.124 nan 8.290 nan 0.000 0.406 82 E N 0.369 120.623 120.200 0.090 0.000 2.204 82 E HA -0.114 4.240 4.350 0.007 0.000 0.195 82 E C 1.672 178.342 176.600 0.116 0.000 0.990 82 E CA 1.044 57.495 56.400 0.085 0.000 0.821 82 E CB -0.154 29.564 29.700 0.030 0.000 0.750 82 E HN 0.307 nan 8.360 nan 0.000 0.477 83 V N 0.664 120.662 119.914 0.139 0.000 2.343 83 V HA -0.269 3.855 4.120 0.007 0.000 0.247 83 V C 2.439 178.589 176.094 0.092 0.000 1.051 83 V CA 1.752 64.153 62.300 0.169 0.000 1.036 83 V CB -0.541 31.368 31.823 0.143 0.000 0.654 83 V HN 0.322 nan 8.190 nan 0.000 0.451 84 L N -0.424 120.828 121.223 0.047 0.000 2.046 84 L HA -0.141 4.203 4.340 0.007 0.000 0.208 84 L C 2.811 179.679 176.870 -0.002 0.000 1.077 84 L CA 1.357 56.189 54.840 -0.013 0.000 0.747 84 L CB -0.613 41.425 42.059 -0.036 0.000 0.896 84 L HN 0.337 nan 8.230 nan 0.000 0.432 85 E N 0.226 120.445 120.200 0.032 0.000 2.077 85 E HA -0.179 4.175 4.350 0.007 0.000 0.193 85 E C 2.355 178.986 176.600 0.051 0.000 0.989 85 E CA 1.055 57.477 56.400 0.038 0.000 0.800 85 E CB -0.291 29.442 29.700 0.055 0.000 0.746 85 E HN 0.478 nan 8.360 nan 0.000 0.452 86 L N 0.819 122.092 121.223 0.083 0.000 2.012 86 L HA -0.206 4.138 4.340 0.007 0.000 0.210 86 L C 2.741 179.644 176.870 0.054 0.000 1.073 86 L CA 1.449 56.344 54.840 0.091 0.000 0.748 86 L CB -0.484 41.661 42.059 0.144 0.000 0.891 86 L HN 0.107 nan 8.230 nan 0.000 0.431 87 K N 0.182 120.605 120.400 0.038 0.000 2.032 87 K HA -0.207 4.117 4.320 0.007 0.000 0.209 87 K C 1.846 178.438 176.600 -0.012 0.000 1.048 87 K CA 1.822 58.113 56.287 0.008 0.000 0.927 87 K CB -0.003 32.483 32.500 -0.024 0.000 0.712 87 K HN 0.278 nan 8.250 nan 0.000 0.441 88 N N 0.869 119.556 118.700 -0.023 0.000 2.396 88 N HA -0.081 4.663 4.740 0.007 0.000 0.180 88 N C 0.781 176.286 175.510 -0.009 0.000 1.028 88 N CA 0.748 53.780 53.050 -0.030 0.000 0.893 88 N CB -0.083 38.382 38.487 -0.037 0.000 0.967 88 N HN 0.227 nan 8.380 nan 0.000 0.440 89 N N -0.347 118.357 118.700 0.007 0.000 2.230 89 N HA 0.051 4.795 4.740 0.007 0.000 0.202 89 N C 0.085 175.604 175.510 0.016 0.000 1.119 89 N CA 0.152 53.209 53.050 0.013 0.000 0.851 89 N CB 0.383 38.883 38.487 0.023 0.000 0.990 89 N HN 0.151 nan 8.380 nan 0.000 0.497 90 S N -0.708 115.002 115.700 0.016 0.000 2.741 90 S HA 0.334 4.808 4.470 0.007 0.000 0.247 90 S C 0.220 174.830 174.600 0.017 0.000 1.050 90 S CA -0.563 57.650 58.200 0.020 0.000 1.025 90 S CB -0.274 62.944 63.200 0.030 0.000 0.897 90 S HN -0.005 nan 8.310 nan 0.000 0.508 91 L N 1.925 123.154 121.223 0.009 0.000 2.397 91 L HA 0.643 4.987 4.340 0.007 0.000 0.271 91 L C 0.511 177.386 176.870 0.009 0.000 1.148 91 L CA 0.133 54.977 54.840 0.007 0.000 0.825 91 L CB 1.277 43.335 42.059 -0.002 0.000 1.117 91 L HN 0.344 nan 8.230 nan 0.000 0.456 92 T N 2.698 117.258 114.554 0.009 0.000 2.942 92 T HA 0.417 4.771 4.350 0.007 0.000 0.327 92 T C -2.895 171.808 174.700 0.006 0.000 1.360 92 T CA -1.405 60.700 62.100 0.008 0.000 1.055 92 T CB 2.072 70.947 68.868 0.011 0.000 1.261 92 T HN 0.272 nan 8.240 nan 0.000 0.485 93 P HA 0.220 nan 4.420 nan 0.000 0.267 93 P C 0.498 177.795 177.300 -0.005 0.000 1.205 93 P CA -0.215 62.886 63.100 0.001 0.000 0.765 93 P CB 0.258 31.956 31.700 -0.003 0.000 0.828 94 V N 0.966 120.880 119.914 -0.000 0.000 2.999 94 V HA 0.082 4.206 4.120 0.007 0.000 0.307 94 V C 0.504 176.573 176.094 -0.042 0.000 1.084 94 V CA -0.461 61.836 62.300 -0.004 0.000 1.155 94 V CB -0.658 31.172 31.823 0.012 0.000 0.975 94 V HN 0.354 nan 8.190 nan 0.000 0.490 95 E N 2.109 122.285 120.200 -0.041 0.000 2.481 95 E HA 0.087 4.441 4.350 0.007 0.000 0.263 95 E C 0.089 176.595 176.600 -0.156 0.000 0.992 95 E CA 0.460 56.814 56.400 -0.076 0.000 0.938 95 E CB 0.127 29.811 29.700 -0.028 0.000 0.933 95 E HN 0.640 nan 8.360 nan 0.000 0.453 96 K N 3.360 123.581 120.400 -0.299 0.000 2.502 96 K HA 0.169 4.493 4.320 0.007 0.000 0.244 96 K C -0.592 175.809 176.600 -0.333 0.000 1.249 96 K CA -0.246 55.612 56.287 -0.713 0.000 1.193 96 K CB -0.145 31.755 32.500 -1.000 0.000 1.674 96 K HN 0.342 nan 8.250 nan 0.000 0.302 97 N N 1.764 120.424 118.700 -0.066 0.000 2.321 97 N HA 0.346 5.090 4.740 0.007 0.000 0.299 97 N C -1.104 174.463 175.510 0.095 0.000 1.048 97 N CA -0.548 52.542 53.050 0.067 0.000 0.836 97 N CB 2.285 40.813 38.487 0.068 0.000 1.269 97 N HN 0.207 nan 8.380 nan 0.000 0.486 98 L N 2.228 123.548 121.223 0.162 0.000 2.343 98 L HA 0.397 4.741 4.340 0.007 0.000 0.278 98 L C -0.749 176.157 176.870 0.059 0.000 0.996 98 L CA -0.576 54.277 54.840 0.021 0.000 0.831 98 L CB 0.933 43.051 42.059 0.099 0.000 1.232 98 L HN 0.539 nan 8.230 nan 0.000 0.413 99 H N 4.356 123.310 119.070 -0.194 0.000 2.469 99 H HA 0.530 5.090 4.556 0.007 0.000 0.342 99 H C -1.235 173.833 175.328 -0.432 0.000 1.115 99 H CA -0.641 55.381 56.048 -0.044 0.000 1.204 99 H CB 1.828 31.797 29.762 0.345 0.000 1.492 99 H HN 0.365 nan 8.280 nan 0.000 0.499 100 F N 1.429 121.477 119.950 0.164 0.000 2.640 100 F HA 0.550 5.081 4.527 0.007 0.000 0.324 100 F C -0.449 175.558 175.800 0.346 0.000 1.077 100 F CA -0.834 57.226 58.000 0.100 0.000 0.965 100 F CB 1.676 40.676 39.000 0.000 0.000 1.351 100 F HN 0.260 nan 8.300 nan 0.000 0.487 101 I N 1.161 122.084 120.570 0.588 0.000 2.571 101 I HA 0.215 4.389 4.170 0.007 0.000 0.289 101 I C -1.796 174.631 176.117 0.516 0.000 1.115 101 I CA -0.441 61.172 61.300 0.521 0.000 1.045 101 I CB 2.307 40.576 38.000 0.449 0.000 1.238 101 I HN 0.523 nan 8.210 nan 0.000 0.424 102 W N 9.039 130.496 121.300 0.263 0.000 2.687 102 W HA 0.611 5.275 4.660 0.006 0.000 0.328 102 W C -1.739 174.912 176.519 0.221 0.000 1.012 102 W CA -0.596 56.873 57.345 0.206 0.000 1.262 102 W CB 1.658 31.208 29.460 0.151 0.000 1.331 102 W HN 0.365 nan 8.180 nan 0.000 0.433 103 I N 2.180 122.511 120.570 -0.398 0.000 2.740 103 I HA 0.891 5.065 4.170 0.007 0.000 0.303 103 I C 0.834 176.757 176.117 -0.323 0.000 1.044 103 I CA -0.452 60.726 61.300 -0.202 0.000 1.064 103 I CB 2.070 40.044 38.000 -0.044 0.000 1.249 103 I HN 0.632 nan 8.210 nan 0.000 0.433 104 G N 2.306 111.043 108.800 -0.104 0.000 2.157 104 G HA2 0.182 4.146 3.960 0.007 0.000 0.248 104 G HA3 0.182 4.146 3.960 0.007 0.000 0.248 104 G C 0.221 175.188 174.900 0.113 0.000 0.979 104 G CA -0.096 44.974 45.100 -0.050 0.000 0.650 104 G HN 1.872 nan 8.290 nan 0.000 0.529 105 G N -1.602 107.376 108.800 0.295 0.000 2.322 105 G HA2 0.582 4.546 3.960 0.007 0.000 0.295 105 G HA3 0.582 4.546 3.960 0.007 0.000 0.295 105 G C -0.823 174.450 174.900 0.622 0.000 1.369 105 G CA 0.193 45.602 45.100 0.515 0.000 0.821 105 G HN 0.721 nan 8.290 nan 0.000 0.536 106 Q N -0.056 120.010 119.800 0.443 0.000 2.311 106 Q HA 0.329 4.673 4.340 0.007 0.000 0.272 106 Q C 0.442 176.541 176.000 0.165 0.000 1.012 106 Q CA -0.354 55.552 55.803 0.172 0.000 0.891 106 Q CB 0.792 29.500 28.738 -0.050 0.000 1.201 106 Q HN 0.556 nan 8.270 nan 0.000 0.391 107 I N 4.611 125.139 120.570 -0.070 0.000 2.683 107 I HA -0.083 4.091 4.170 0.007 0.000 0.286 107 I C 0.357 176.216 176.117 -0.430 0.000 1.175 107 I CA 0.296 61.239 61.300 -0.594 0.000 1.429 107 I CB 0.289 38.058 38.000 -0.385 0.000 1.371 107 I HN 0.724 nan 8.210 nan 0.000 0.569 108 N N 5.079 123.444 118.700 -0.559 0.000 2.424 108 N HA -0.026 4.718 4.740 0.007 0.000 0.257 108 N C 0.276 175.628 175.510 -0.263 0.000 1.250 108 N CA -0.368 52.490 53.050 -0.320 0.000 0.946 108 N CB 0.988 39.295 38.487 -0.301 0.000 1.175 108 N HN 0.618 nan 8.380 nan 0.000 0.477 109 D N 0.842 121.146 120.400 -0.160 0.000 2.178 109 D HA -0.090 4.554 4.640 0.007 0.000 0.202 109 D C 1.450 177.699 176.300 -0.085 0.000 0.974 109 D CA 1.336 55.270 54.000 -0.110 0.000 0.841 109 D CB -0.304 40.458 40.800 -0.065 0.000 0.953 109 D HN 0.560 nan 8.370 nan 0.000 0.478 110 T N 0.775 115.271 114.554 -0.098 0.000 2.665 110 T HA -0.194 4.160 4.350 0.007 0.000 0.268 110 T C 2.030 176.652 174.700 -0.129 0.000 1.035 110 T CA 1.774 63.833 62.100 -0.068 0.000 1.151 110 T CB -0.368 68.423 68.868 -0.127 0.000 0.862 110 T HN 0.220 nan 8.240 nan 0.000 0.438 111 A N 1.031 123.689 122.820 -0.269 0.000 1.883 111 A HA -0.067 4.257 4.320 0.007 0.000 0.217 111 A C 2.317 179.799 177.584 -0.170 0.000 1.186 111 A CA 1.441 53.306 52.037 -0.286 0.000 0.624 111 A CB -0.868 17.861 19.000 -0.451 0.000 0.822 111 A HN 0.535 nan 8.150 nan 0.000 0.444 112 I N -0.105 120.365 120.570 -0.167 0.000 2.208 112 I HA -0.313 3.861 4.170 0.007 0.000 0.245 112 I C 2.238 178.327 176.117 -0.046 0.000 1.097 112 I CA 1.754 62.978 61.300 -0.127 0.000 1.363 112 I CB -0.526 37.400 38.000 -0.124 0.000 1.051 112 I HN 0.460 nan 8.210 nan 0.000 0.413 113 N N -0.490 118.228 118.700 0.031 0.000 2.188 113 N HA -0.185 4.559 4.740 0.007 0.000 0.184 113 N C 1.869 177.461 175.510 0.138 0.000 1.018 113 N CA 1.021 54.125 53.050 0.090 0.000 0.858 113 N CB -0.098 38.468 38.487 0.132 0.000 0.989 113 N HN 0.342 nan 8.380 nan 0.000 0.426 114 Y N 1.181 121.468 120.300 -0.023 0.000 2.184 114 Y HA -0.055 4.498 4.550 0.006 0.000 0.290 114 Y C 2.267 178.197 175.900 0.051 0.000 1.129 114 Y CA 0.464 58.579 58.100 0.024 0.000 1.144 114 Y CB -0.059 38.445 38.460 0.075 0.000 0.995 114 Y HN 0.008 nan 8.280 nan 0.000 0.513 115 I N 0.320 120.922 120.570 0.054 0.000 2.151 115 I HA -0.397 3.777 4.170 0.007 0.000 0.243 115 I C 1.812 177.903 176.117 -0.043 0.000 1.080 115 I CA 1.354 62.511 61.300 -0.239 0.000 1.339 115 I CB -0.500 37.140 38.000 -0.601 0.000 1.039 115 I HN 0.338 nan 8.210 nan 0.000 0.409 116 N N 0.567 119.238 118.700 -0.048 0.000 2.149 116 N HA -0.196 4.548 4.740 0.007 0.000 0.188 116 N C 1.828 177.304 175.510 -0.055 0.000 1.019 116 N CA 1.118 54.144 53.050 -0.041 0.000 0.857 116 N CB -0.321 38.138 38.487 -0.047 0.000 0.997 116 N HN 0.398 nan 8.380 nan 0.000 0.426 117 Q N -0.461 119.275 119.800 -0.106 0.000 2.096 117 Q HA -0.125 4.219 4.340 0.007 0.000 0.204 117 Q C 2.094 177.906 176.000 -0.312 0.000 0.982 117 Q CA 1.214 56.842 55.803 -0.291 0.000 0.850 117 Q CB -0.764 27.657 28.738 -0.528 0.000 0.901 117 Q HN 0.564 nan 8.270 nan 0.000 0.422 118 W N 1.469 122.662 121.300 -0.178 0.000 2.388 118 W HA -0.056 4.608 4.660 0.006 0.000 0.294 118 W C 2.457 178.944 176.519 -0.052 0.000 1.212 118 W CA 0.856 58.144 57.345 -0.096 0.000 1.271 118 W CB -0.169 29.333 29.460 0.070 0.000 1.126 118 W HN 0.134 nan 8.180 nan 0.000 0.535 119 K N 0.433 120.947 120.400 0.191 0.000 2.057 119 K HA -0.184 4.140 4.320 0.007 0.000 0.207 119 K C 1.346 177.978 176.600 0.053 0.000 1.049 119 K CA 1.857 58.210 56.287 0.111 0.000 0.931 119 K CB -0.248 32.282 32.500 0.051 0.000 0.714 119 K HN -0.031 nan 8.250 nan 0.000 0.440 120 D N -0.093 120.304 120.400 -0.006 0.000 2.219 120 D HA -0.098 4.546 4.640 0.007 0.000 0.205 120 D C 1.493 177.778 176.300 -0.025 0.000 0.970 120 D CA 0.810 54.787 54.000 -0.039 0.000 0.851 120 D CB 0.276 41.013 40.800 -0.106 0.000 0.943 120 D HN 0.032 nan 8.370 nan 0.000 0.488 121 V N 0.608 120.509 119.914 -0.022 0.000 3.643 121 V HA 0.101 4.225 4.120 0.007 0.000 0.280 121 V C 0.185 176.296 176.094 0.028 0.000 1.351 121 V CA 0.210 62.502 62.300 -0.013 0.000 1.073 121 V CB 0.112 31.909 31.823 -0.044 0.000 0.863 121 V HN 0.113 nan 8.190 nan 0.000 0.436 122 N N -0.341 118.399 118.700 0.067 0.000 2.813 122 N HA 0.209 4.953 4.740 0.007 0.000 0.282 122 N C 0.807 176.428 175.510 0.185 0.000 1.748 122 N CA -0.003 53.122 53.050 0.126 0.000 0.860 122 N CB 1.583 40.108 38.487 0.064 0.000 1.204 122 N HN 0.056 nan 8.380 nan 0.000 0.490 123 S N 0.672 116.453 115.700 0.136 0.000 2.423 123 S HA -0.129 4.345 4.470 0.007 0.000 0.231 123 S C 1.397 176.073 174.600 0.128 0.000 1.014 123 S CA 0.978 59.244 58.200 0.110 0.000 0.965 123 S CB 0.070 63.312 63.200 0.070 0.000 0.785 123 S HN 0.589 nan 8.310 nan 0.000 0.495 124 D N -0.687 119.817 120.400 0.173 0.000 2.340 124 D HA -0.023 4.621 4.640 0.007 0.000 0.220 124 D C -0.210 176.135 176.300 0.074 0.000 1.039 124 D CA 0.038 54.107 54.000 0.115 0.000 0.866 124 D CB -0.258 40.597 40.800 0.092 0.000 0.913 124 D HN 0.278 nan 8.370 nan 0.000 0.523 125 Y N 0.784 121.115 120.300 0.053 0.000 2.352 125 Y HA 0.362 4.916 4.550 0.007 0.000 0.326 125 Y C 0.712 176.646 175.900 0.058 0.000 1.166 125 Y CA -0.731 57.403 58.100 0.056 0.000 1.182 125 Y CB 1.717 40.221 38.460 0.073 0.000 1.216 125 Y HN -0.309 nan 8.280 nan 0.000 0.474 126 T N 3.536 118.181 114.554 0.151 0.000 2.728 126 T HA 0.349 4.703 4.350 0.007 0.000 0.296 126 T C -0.375 174.422 174.700 0.162 0.000 0.940 126 T CA -0.531 61.642 62.100 0.122 0.000 1.013 126 T CB 0.056 68.970 68.868 0.076 0.000 0.912 126 T HN 0.264 nan 8.240 nan 0.000 0.484 127 V N 5.566 125.568 119.914 0.147 0.000 2.432 127 V HA 0.336 4.460 4.120 0.007 0.000 0.275 127 V C 0.247 176.384 176.094 0.072 0.000 1.043 127 V CA -0.482 61.918 62.300 0.167 0.000 0.925 127 V CB 0.779 32.710 31.823 0.181 0.000 0.985 127 V HN 0.741 nan 8.190 nan 0.000 0.466 128 K N 4.350 124.772 120.400 0.035 0.000 2.535 128 K HA 0.563 4.887 4.320 0.007 0.000 0.253 128 K C -1.407 175.015 176.600 -0.296 0.000 0.953 128 K CA -0.652 55.470 56.287 -0.275 0.000 0.863 128 K CB 2.327 34.463 32.500 -0.607 0.000 1.111 128 K HN 0.398 nan 8.250 nan 0.000 0.431 129 V N 4.584 124.395 119.914 -0.171 0.000 2.304 129 V HA 0.271 4.395 4.120 0.007 0.000 0.269 129 V C -0.431 175.701 176.094 0.063 0.000 1.036 129 V CA -0.734 61.581 62.300 0.025 0.000 0.840 129 V CB -0.438 31.427 31.823 0.070 0.000 1.036 129 V HN 0.535 nan 8.190 nan 0.000 0.466 130 F N 6.062 126.143 119.950 0.218 0.000 2.456 130 F HA 0.517 5.047 4.527 0.006 0.000 0.358 130 F C 0.258 176.196 175.800 0.230 0.000 1.095 130 F CA -0.194 57.879 58.000 0.121 0.000 1.216 130 F CB 0.274 39.264 39.000 -0.016 0.000 1.125 130 F HN 0.619 nan 8.300 nan 0.000 0.549 131 Y N -0.349 120.089 120.300 0.229 0.000 2.677 131 Y HA 0.666 5.220 4.550 0.007 0.000 0.334 131 Y C -1.717 174.208 175.900 0.043 0.000 1.154 131 Y CA -1.830 56.359 58.100 0.148 0.000 1.070 131 Y CB 1.306 39.883 38.460 0.196 0.000 1.294 131 Y HN 0.374 nan 8.280 nan 0.000 0.475 132 D N 0.562 120.933 120.400 -0.049 0.000 2.469 132 D HA 0.206 4.850 4.640 0.007 0.000 0.251 132 D C 0.238 176.331 176.300 -0.345 0.000 1.173 132 D CA -0.052 53.835 54.000 -0.189 0.000 0.882 132 D CB 1.740 42.525 40.800 -0.026 0.000 1.129 132 D HN 0.724 nan 8.370 nan 0.000 0.549 133 S N 2.990 118.546 115.700 -0.239 0.000 2.515 133 S HA -0.085 4.389 4.470 0.007 0.000 0.231 133 S C 1.057 175.585 174.600 -0.121 0.000 0.987 133 S CA 0.353 58.492 58.200 -0.102 0.000 0.936 133 S CB -0.033 63.305 63.200 0.229 0.000 0.766 133 S HN 0.329 nan 8.310 nan 0.000 0.528 134 N N 2.081 120.710 118.700 -0.118 0.000 2.422 134 N HA 0.299 5.043 4.740 0.007 0.000 0.181 134 N C 0.351 175.825 175.510 -0.059 0.000 1.080 134 N CA 0.849 53.884 53.050 -0.025 0.000 0.893 134 N CB 0.209 38.714 38.487 0.031 0.000 0.973 134 N HN 0.589 nan 8.380 nan 0.000 0.456 135 A N -0.412 122.274 122.820 -0.223 0.000 3.297 135 A HA 0.376 4.700 4.320 0.007 0.000 0.304 135 A C -0.236 177.236 177.584 -0.187 0.000 0.963 135 A CA -0.497 51.455 52.037 -0.142 0.000 0.935 135 A CB -0.618 18.325 19.000 -0.096 0.000 1.093 135 A HN 0.039 nan 8.150 nan 0.000 0.480 136 F N -0.418 119.602 119.950 0.117 0.000 2.743 136 F HA 0.187 4.718 4.527 0.007 0.000 0.297 136 F C 1.444 177.365 175.800 0.201 0.000 1.131 136 F CA 0.810 58.897 58.000 0.145 0.000 1.426 136 F CB 0.187 39.248 39.000 0.101 0.000 1.116 136 F HN 0.399 nan 8.300 nan 0.000 0.583 137 L N -0.521 120.853 121.223 0.251 0.000 2.728 137 L HA 0.080 4.424 4.340 0.007 0.000 0.238 137 L C 1.795 178.625 176.870 -0.067 0.000 1.143 137 L CA -0.192 54.721 54.840 0.122 0.000 0.937 137 L CB -0.071 42.042 42.059 0.089 0.000 1.225 137 L HN 0.027 nan 8.230 nan 0.000 0.507 138 I N 0.487 121.011 120.570 -0.076 0.000 2.118 138 I HA -0.298 3.876 4.170 0.007 0.000 0.241 138 I C 2.185 178.130 176.117 -0.286 0.000 1.070 138 I CA 1.518 62.688 61.300 -0.217 0.000 1.327 138 I CB -1.044 36.880 38.000 -0.127 0.000 1.034 138 I HN 0.411 nan 8.210 nan 0.000 0.405 139 N N 0.462 119.081 118.700 -0.135 0.000 2.223 139 N HA -0.118 4.626 4.740 0.007 0.000 0.185 139 N C 1.801 177.196 175.510 -0.191 0.000 1.016 139 N CA 1.620 54.598 53.050 -0.120 0.000 0.863 139 N CB -0.199 38.290 38.487 0.004 0.000 0.983 139 N HN 0.410 nan 8.380 nan 0.000 0.429 140 T N 1.873 116.302 114.554 -0.208 0.000 2.737 140 T HA -0.092 4.262 4.350 0.007 0.000 0.265 140 T C 2.014 176.501 174.700 -0.356 0.000 1.038 140 T CA 0.517 62.460 62.100 -0.261 0.000 1.144 140 T CB -0.358 68.364 68.868 -0.243 0.000 0.866 140 T HN 0.078 nan 8.240 nan 0.000 0.434 141 L N 1.695 122.636 121.223 -0.470 0.000 1.970 141 L HA -0.075 4.269 4.340 0.007 0.000 0.212 141 L C 2.383 178.692 176.870 -0.935 0.000 1.071 141 L CA 2.034 56.436 54.840 -0.731 0.000 0.751 141 L CB -0.670 40.796 42.059 -0.988 0.000 0.889 141 L HN 0.127 nan 8.230 nan 0.000 0.432 142 K N -0.317 119.477 120.400 -1.011 0.000 2.001 142 K HA -0.301 4.023 4.320 0.007 0.000 0.214 142 K C 2.379 178.803 176.600 -0.294 0.000 1.050 142 K CA 2.254 58.127 56.287 -0.689 0.000 0.934 142 K CB -0.359 31.996 32.500 -0.241 0.000 0.718 142 K HN 0.358 nan 8.250 nan 0.000 0.443 143 K N -0.207 120.056 120.400 -0.227 0.000 2.074 143 K HA -0.156 4.168 4.320 0.007 0.000 0.209 143 K C 1.848 178.332 176.600 -0.195 0.000 1.048 143 K CA 2.136 58.341 56.287 -0.136 0.000 0.926 143 K CB -0.191 32.241 32.500 -0.113 0.000 0.713 143 K HN 0.249 nan 8.250 nan 0.000 0.444 144 T N 1.998 116.364 114.554 -0.313 0.000 2.684 144 T HA -0.137 4.217 4.350 0.007 0.000 0.267 144 T C 1.843 176.252 174.700 -0.486 0.000 1.036 144 T CA 1.362 63.217 62.100 -0.409 0.000 1.148 144 T CB -0.089 68.452 68.868 -0.546 0.000 0.863 144 T HN 0.136 nan 8.240 nan 0.000 0.436 145 I N 1.000 121.287 120.570 -0.473 0.000 2.202 145 I HA -0.096 4.078 4.170 0.007 0.000 0.242 145 I C 2.614 178.646 176.117 -0.141 0.000 1.091 145 I CA 1.017 62.142 61.300 -0.292 0.000 1.368 145 I CB -1.437 36.495 38.000 -0.113 0.000 1.058 145 I HN 0.120 nan 8.210 nan 0.000 0.410 146 V N 0.997 120.857 119.914 -0.090 0.000 2.287 146 V HA -0.297 3.827 4.120 0.007 0.000 0.248 146 V C 2.626 178.673 176.094 -0.079 0.000 1.053 146 V CA 2.165 64.442 62.300 -0.037 0.000 1.027 146 V CB -0.715 31.164 31.823 0.094 0.000 0.646 146 V HN 0.373 nan 8.190 nan 0.000 0.447 147 E N 0.417 120.562 120.200 -0.091 0.000 2.049 147 E HA -0.273 4.081 4.350 0.007 0.000 0.198 147 E C 2.429 178.978 176.600 -0.084 0.000 1.007 147 E CA 2.024 58.365 56.400 -0.097 0.000 0.809 147 E CB -0.599 29.049 29.700 -0.087 0.000 0.749 147 E HN 0.467 nan 8.360 nan 0.000 0.450 148 S N -0.951 114.710 115.700 -0.064 0.000 2.383 148 S HA -0.203 4.271 4.470 0.007 0.000 0.229 148 S C 1.982 176.572 174.600 -0.016 0.000 1.030 148 S CA 1.584 59.794 58.200 0.017 0.000 1.002 148 S CB -0.537 62.761 63.200 0.163 0.000 0.829 148 S HN 0.465 nan 8.310 nan 0.000 0.467 149 A N 0.245 123.024 122.820 -0.068 0.000 1.897 149 A HA 0.009 4.333 4.320 0.007 0.000 0.215 149 A C 2.372 179.850 177.584 -0.176 0.000 1.181 149 A CA 1.992 53.956 52.037 -0.122 0.000 0.620 149 A CB -1.451 17.448 19.000 -0.167 0.000 0.821 149 A HN 0.570 nan 8.150 nan 0.000 0.443 150 T N 1.004 115.451 114.554 -0.180 0.000 2.684 150 T HA -0.150 4.204 4.350 0.007 0.000 0.267 150 T C 1.848 176.493 174.700 -0.092 0.000 1.036 150 T CA 1.660 63.652 62.100 -0.180 0.000 1.148 150 T CB -0.424 68.239 68.868 -0.341 0.000 0.863 150 T HN 0.490 nan 8.240 nan 0.000 0.436 151 N N 1.533 120.202 118.700 -0.051 0.000 2.166 151 N HA -0.040 4.704 4.740 0.007 0.000 0.186 151 N C 1.782 177.312 175.510 0.033 0.000 1.019 151 N CA 0.794 53.878 53.050 0.056 0.000 0.856 151 N CB -0.529 38.012 38.487 0.090 0.000 0.993 151 N HN 0.315 nan 8.380 nan 0.000 0.426 152 N N 0.074 118.766 118.700 -0.014 0.000 2.244 152 N HA -0.042 4.702 4.740 0.007 0.000 0.183 152 N C 1.380 176.858 175.510 -0.053 0.000 1.016 152 N CA 1.004 54.043 53.050 -0.018 0.000 0.866 152 N CB -0.410 38.061 38.487 -0.027 0.000 0.980 152 N HN 0.262 nan 8.380 nan 0.000 0.430 153 T N 1.530 116.002 114.554 -0.138 0.000 2.904 153 T HA 0.088 4.442 4.350 0.007 0.000 0.267 153 T C 2.112 176.648 174.700 -0.274 0.000 1.059 153 T CA 0.443 62.387 62.100 -0.261 0.000 1.137 153 T CB 0.016 68.573 68.868 -0.519 0.000 0.879 153 T HN 0.138 nan 8.240 nan 0.000 0.467 154 L N 0.751 121.880 121.223 -0.157 0.000 2.072 154 L HA -0.001 4.343 4.340 0.007 0.000 0.205 154 L C 2.780 179.583 176.870 -0.111 0.000 1.079 154 L CA 0.903 55.622 54.840 -0.201 0.000 0.752 154 L CB -0.541 41.247 42.059 -0.452 0.000 0.906 154 L HN 0.092 nan 8.230 nan 0.000 0.436 155 E N 0.412 120.583 120.200 -0.049 0.000 2.160 155 E HA -0.203 4.151 4.350 0.007 0.000 0.195 155 E C 2.313 178.978 176.600 0.108 0.000 0.991 155 E CA 1.684 58.113 56.400 0.047 0.000 0.810 155 E CB -0.229 29.517 29.700 0.077 0.000 0.742 155 E HN 0.546 nan 8.360 nan 0.000 0.466 156 S N -0.719 115.083 115.700 0.170 0.000 2.562 156 S HA 0.018 4.492 4.470 0.007 0.000 0.221 156 S C 1.241 176.149 174.600 0.514 0.000 0.975 156 S CA 0.004 58.377 58.200 0.290 0.000 0.918 156 S CB -0.088 63.290 63.200 0.297 0.000 0.772 156 S HN 0.025 nan 8.310 nan 0.000 0.531 157 F N 2.318 122.329 119.950 0.101 0.000 2.678 157 F HA 0.407 4.938 4.527 0.006 0.000 0.305 157 F C 2.044 177.815 175.800 -0.049 0.000 1.090 157 F CA -1.279 56.782 58.000 0.102 0.000 1.272 157 F CB -0.152 39.000 39.000 0.254 0.000 1.060 157 F HN 0.275 nan 8.300 nan 0.000 0.576 158 R N 0.805 121.376 120.500 0.119 0.000 2.117 158 R HA -0.172 4.172 4.340 0.007 0.000 0.243 158 R C 0.952 177.238 176.300 -0.023 0.000 1.143 158 R CA 2.206 58.322 56.100 0.027 0.000 0.968 158 R CB -0.684 29.638 30.300 0.037 0.000 0.863 158 R HN 0.279 nan 8.270 nan 0.000 0.444 159 E N -0.175 119.982 120.200 -0.072 0.000 2.474 159 E HA 0.071 4.425 4.350 0.007 0.000 0.195 159 E C -0.125 176.356 176.600 -0.198 0.000 1.039 159 E CA 0.078 56.413 56.400 -0.109 0.000 0.881 159 E CB 0.448 30.091 29.700 -0.095 0.000 0.970 159 E HN 0.574 nan 8.360 nan 0.000 0.486 160 N N 0.189 118.706 118.700 -0.305 0.000 2.416 160 N HA 0.118 4.862 4.740 0.007 0.000 0.267 160 N C 0.511 175.846 175.510 -0.292 0.000 1.294 160 N CA -0.141 52.602 53.050 -0.513 0.000 0.891 160 N CB 0.642 38.322 38.487 -1.346 0.000 1.238 160 N HN -0.071 nan 8.380 nan 0.000 0.508 161 L N 0.809 121.967 121.223 -0.108 0.000 2.007 161 L HA -0.021 4.323 4.340 0.007 0.000 0.205 161 L C 1.625 178.501 176.870 0.010 0.000 1.073 161 L CA 1.758 56.598 54.840 -0.000 0.000 0.744 161 L CB -0.377 41.670 42.059 -0.021 0.000 0.898 161 L HN 0.259 nan 8.230 nan 0.000 0.435 162 N N -0.891 117.792 118.700 -0.029 0.000 2.453 162 N HA -0.072 4.672 4.740 0.007 0.000 0.183 162 N C -0.558 174.956 175.510 0.007 0.000 1.041 162 N CA 0.833 53.874 53.050 -0.015 0.000 0.900 162 N CB 0.019 38.485 38.487 -0.036 0.000 0.961 162 N HN 0.489 nan 8.380 nan 0.000 0.443 163 D N -2.412 117.989 120.400 0.002 0.000 2.692 163 D HA 0.122 4.766 4.640 0.007 0.000 0.290 163 D C -2.574 173.741 176.300 0.024 0.000 1.281 163 D CA -1.310 52.706 54.000 0.027 0.000 0.804 163 D CB 1.116 41.922 40.800 0.010 0.000 1.331 163 D HN -0.250 nan 8.370 nan 0.000 0.432 164 P HA 0.239 nan 4.420 nan 0.000 0.208 164 P C 0.091 177.473 177.300 0.136 0.000 1.107 164 P CA 0.707 63.865 63.100 0.097 0.000 0.928 164 P CB 0.862 32.610 31.700 0.080 0.000 0.778 165 E N -0.623 119.682 120.200 0.175 0.000 3.858 165 E HA 0.273 4.627 4.350 0.007 0.000 0.208 165 E C -1.001 175.665 176.600 0.110 0.000 1.041 165 E CA -0.484 55.997 56.400 0.135 0.000 1.368 165 E CB -0.559 29.177 29.700 0.060 0.000 1.176 165 E HN 0.238 nan 8.360 nan 0.000 0.448 166 F N 2.935 122.863 119.950 -0.038 0.000 2.605 166 F HA 0.068 4.599 4.527 0.007 0.000 0.352 166 F C 1.028 176.926 175.800 0.164 0.000 1.236 166 F CA -0.431 57.508 58.000 -0.102 0.000 1.267 166 F CB 0.268 39.065 39.000 -0.340 0.000 1.632 166 F HN 0.025 nan 8.300 nan 0.000 0.639 167 D N 0.709 121.193 120.400 0.141 0.000 2.616 167 D HA 0.016 4.660 4.640 0.007 0.000 0.260 167 D C 1.247 177.311 176.300 -0.395 0.000 1.158 167 D CA -0.600 53.461 54.000 0.101 0.000 1.085 167 D CB 0.091 41.023 40.800 0.221 0.000 1.222 167 D HN 0.299 nan 8.370 nan 0.000 0.626 168 Y N 0.276 120.245 120.300 -0.553 0.000 2.207 168 Y HA -0.159 4.395 4.550 0.006 0.000 0.287 168 Y C 1.644 177.538 175.900 -0.009 0.000 1.156 168 Y CA 1.571 59.357 58.100 -0.523 0.000 1.182 168 Y CB -1.366 37.122 38.460 0.047 0.000 0.979 168 Y HN 0.187 nan 8.280 nan 0.000 0.521 169 N N 1.325 119.675 118.700 -0.583 0.000 2.043 169 N HA -0.230 4.514 4.740 0.007 0.000 0.193 169 N C 1.834 177.272 175.510 -0.120 0.000 1.037 169 N CA 1.967 54.783 53.050 -0.391 0.000 0.851 169 N CB -0.462 37.784 38.487 -0.401 0.000 1.027 169 N HN 0.520 nan 8.380 nan 0.000 0.422 170 K N 0.260 120.595 120.400 -0.109 0.000 2.097 170 K HA -0.121 4.203 4.320 0.007 0.000 0.206 170 K C 2.082 178.739 176.600 0.095 0.000 1.049 170 K CA 0.645 56.912 56.287 -0.033 0.000 0.933 170 K CB -0.208 32.208 32.500 -0.139 0.000 0.717 170 K HN 0.036 nan 8.250 nan 0.000 0.442 171 F N 0.797 120.685 119.950 -0.103 0.000 2.046 171 F HA -0.282 4.248 4.527 0.006 0.000 0.297 171 F C 1.685 177.323 175.800 -0.269 0.000 1.123 171 F CA 1.753 59.578 58.000 -0.293 0.000 1.199 171 F CB -0.661 37.995 39.000 -0.572 0.000 0.972 171 F HN 0.040 nan 8.300 nan 0.000 0.474 172 Y N 0.350 120.584 120.300 -0.110 0.000 2.224 172 Y HA -0.192 4.362 4.550 0.007 0.000 0.289 172 Y C 2.678 178.457 175.900 -0.203 0.000 1.146 172 Y CA 1.521 59.525 58.100 -0.160 0.000 1.182 172 Y CB -0.445 38.032 38.460 0.029 0.000 0.983 172 Y HN -0.037 nan 8.280 nan 0.000 0.524 173 R N 0.364 120.860 120.500 -0.006 0.000 2.083 173 R HA -0.144 4.200 4.340 0.007 0.000 0.237 173 R C 1.984 178.229 176.300 -0.092 0.000 1.137 173 R CA 1.335 57.422 56.100 -0.022 0.000 0.951 173 R CB -0.253 30.044 30.300 -0.004 0.000 0.851 173 R HN 0.296 nan 8.270 nan 0.000 0.434 174 K N 0.166 120.482 120.400 -0.140 0.000 2.137 174 K HA -0.047 4.277 4.320 0.007 0.000 0.202 174 K C 2.048 178.491 176.600 -0.262 0.000 1.052 174 K CA 0.476 56.681 56.287 -0.136 0.000 0.961 174 K CB -0.236 32.244 32.500 -0.033 0.000 0.741 174 K HN 0.128 nan 8.250 nan 0.000 0.452 175 R N 0.784 121.002 120.500 -0.469 0.000 2.096 175 R HA -0.106 4.238 4.340 0.007 0.000 0.235 175 R C 2.275 178.346 176.300 -0.382 0.000 1.127 175 R CA 1.419 57.204 56.100 -0.525 0.000 0.968 175 R CB -0.131 29.649 30.300 -0.867 0.000 0.861 175 R HN 0.021 nan 8.270 nan 0.000 0.440 176 M N 1.232 120.613 119.600 -0.364 0.000 2.175 176 M HA -0.109 4.375 4.480 0.007 0.000 0.264 176 M C 1.350 177.288 176.300 -0.603 0.000 1.063 176 M CA 1.760 56.775 55.300 -0.474 0.000 1.119 176 M CB 0.022 32.330 32.600 -0.487 0.000 1.377 176 M HN 0.124 nan 8.290 nan 0.000 0.415 177 E N -0.302 119.654 120.200 -0.407 0.000 2.153 177 E HA -0.170 4.184 4.350 0.007 0.000 0.194 177 E C 1.946 178.497 176.600 -0.081 0.000 0.988 177 E CA 1.622 57.919 56.400 -0.172 0.000 0.811 177 E CB -0.291 29.408 29.700 -0.001 0.000 0.746 177 E HN 0.579 nan 8.360 nan 0.000 0.466 178 I N 0.601 121.085 120.570 -0.144 0.000 2.277 178 I HA -0.204 3.970 4.170 0.007 0.000 0.243 178 I C 2.256 178.299 176.117 -0.124 0.000 1.094 178 I CA 0.650 61.888 61.300 -0.102 0.000 1.393 178 I CB -0.145 37.782 38.000 -0.121 0.000 1.078 178 I HN 0.060 nan 8.210 nan 0.000 0.417 179 I N 0.184 120.609 120.570 -0.241 0.000 2.087 179 I HA -0.421 3.753 4.170 0.007 0.000 0.240 179 I C 2.660 178.618 176.117 -0.264 0.000 1.054 179 I CA 2.035 63.130 61.300 -0.342 0.000 1.311 179 I CB -0.671 36.922 38.000 -0.679 0.000 1.024 179 I HN 0.221 nan 8.210 nan 0.000 0.402 180 Y N 2.025 122.118 120.300 -0.345 0.000 2.102 180 Y HA -0.388 4.166 4.550 0.007 0.000 0.280 180 Y C 2.294 178.176 175.900 -0.029 0.000 1.178 180 Y CA 2.201 60.204 58.100 -0.161 0.000 1.146 180 Y CB -0.441 37.997 38.460 -0.037 0.000 0.968 180 Y HN 0.256 nan 8.280 nan 0.000 0.504 181 D N -0.202 120.198 120.400 0.001 0.000 2.117 181 D HA -0.155 4.489 4.640 0.007 0.000 0.197 181 D C 2.057 178.365 176.300 0.015 0.000 0.987 181 D CA 1.551 55.553 54.000 0.003 0.000 0.829 181 D CB -0.172 40.672 40.800 0.073 0.000 0.961 181 D HN 0.444 nan 8.370 nan 0.000 0.460 182 K N 0.235 120.656 120.400 0.035 0.000 2.103 182 K HA -0.093 4.231 4.320 0.007 0.000 0.204 182 K C 2.159 178.913 176.600 0.257 0.000 1.052 182 K CA 0.535 56.922 56.287 0.166 0.000 0.945 182 K CB -0.016 32.575 32.500 0.150 0.000 0.722 182 K HN 0.123 nan 8.250 nan 0.000 0.443 183 Q N 1.576 121.421 119.800 0.074 0.000 2.046 183 Q HA -0.161 4.183 4.340 0.007 0.000 0.200 183 Q C 2.083 178.074 176.000 -0.015 0.000 0.975 183 Q CA 1.507 57.311 55.803 0.002 0.000 0.836 183 Q CB 0.122 28.629 28.738 -0.385 0.000 0.896 183 Q HN 0.085 nan 8.270 nan 0.000 0.428 184 K N -0.855 119.424 120.400 -0.202 0.000 2.148 184 K HA -0.245 4.079 4.320 0.007 0.000 0.204 184 K C 1.936 178.550 176.600 0.025 0.000 1.050 184 K CA 1.545 57.718 56.287 -0.190 0.000 0.942 184 K CB -0.175 32.072 32.500 -0.422 0.000 0.724 184 K HN 0.367 nan 8.250 nan 0.000 0.446 185 H N -0.656 118.452 119.070 0.064 0.000 2.353 185 H HA -0.156 4.404 4.556 0.007 0.000 0.300 185 H C 1.768 177.265 175.328 0.282 0.000 1.090 185 H CA 2.100 58.256 56.048 0.181 0.000 1.327 185 H CB -0.186 29.710 29.762 0.223 0.000 1.383 185 H HN 0.265 nan 8.280 nan 0.000 0.508 186 F N 0.733 120.806 119.950 0.204 0.000 2.075 186 F HA -0.145 4.386 4.527 0.007 0.000 0.297 186 F C 2.109 177.937 175.800 0.047 0.000 1.113 186 F CA 1.742 59.689 58.000 -0.088 0.000 1.218 186 F CB -0.658 38.276 39.000 -0.110 0.000 0.984 186 F HN 0.187 nan 8.300 nan 0.000 0.472 187 I N 0.551 121.063 120.570 -0.096 0.000 2.194 187 I HA -0.348 3.826 4.170 0.007 0.000 0.246 187 I C 2.014 178.061 176.117 -0.117 0.000 1.093 187 I CA 1.730 62.941 61.300 -0.148 0.000 1.355 187 I CB -0.706 37.274 38.000 -0.032 0.000 1.046 187 I HN 0.147 nan 8.210 nan 0.000 0.413 188 D N -0.149 120.198 120.400 -0.089 0.000 2.144 188 D HA -0.229 4.415 4.640 0.007 0.000 0.199 188 D C 1.903 178.145 176.300 -0.097 0.000 0.984 188 D CA 1.314 55.262 54.000 -0.086 0.000 0.834 188 D CB -0.328 40.430 40.800 -0.070 0.000 0.955 188 D HN 0.409 nan 8.370 nan 0.000 0.465 189 Y N 0.156 120.322 120.300 -0.224 0.000 2.163 189 Y HA -0.268 4.286 4.550 0.007 0.000 0.288 189 Y C 2.323 178.119 175.900 -0.174 0.000 1.136 189 Y CA 1.343 59.350 58.100 -0.154 0.000 1.147 189 Y CB -0.687 37.757 38.460 -0.028 0.000 0.987 189 Y HN 0.014 nan 8.280 nan 0.000 0.509 190 Y N 1.228 121.250 120.300 -0.463 0.000 2.128 190 Y HA -0.248 4.306 4.550 0.007 0.000 0.284 190 Y C 2.450 178.154 175.900 -0.328 0.000 1.154 190 Y CA 2.401 60.205 58.100 -0.493 0.000 1.149 190 Y CB -0.613 37.418 38.460 -0.716 0.000 0.976 190 Y HN 0.100 nan 8.280 nan 0.000 0.505 191 K N -0.005 120.089 120.400 -0.510 0.000 2.057 191 K HA -0.165 4.159 4.320 0.007 0.000 0.207 191 K C 2.413 178.762 176.600 -0.418 0.000 1.049 191 K CA 1.658 57.639 56.287 -0.511 0.000 0.931 191 K CB -0.276 32.086 32.500 -0.231 0.000 0.714 191 K HN 0.552 nan 8.250 nan 0.000 0.440 192 S N 0.339 115.838 115.700 -0.335 0.000 2.383 192 S HA -0.134 4.340 4.470 0.007 0.000 0.227 192 S C 1.890 176.297 174.600 -0.321 0.000 1.026 192 S CA 0.600 58.636 58.200 -0.273 0.000 0.981 192 S CB -0.199 62.881 63.200 -0.199 0.000 0.818 192 S HN 0.229 nan 8.310 nan 0.000 0.472 193 Q N 0.871 120.420 119.800 -0.418 0.000 2.084 193 Q HA 0.052 4.396 4.340 0.007 0.000 0.202 193 Q C 2.241 178.036 176.000 -0.341 0.000 0.978 193 Q CA 0.982 56.572 55.803 -0.355 0.000 0.844 193 Q CB -0.526 28.016 28.738 -0.327 0.000 0.898 193 Q HN 0.495 nan 8.270 nan 0.000 0.426 194 I N 0.823 121.150 120.570 -0.405 0.000 2.439 194 I HA -0.202 3.972 4.170 0.007 0.000 0.251 194 I C 2.255 178.200 176.117 -0.286 0.000 1.139 194 I CA 1.031 62.118 61.300 -0.355 0.000 1.438 194 I CB -0.587 37.092 38.000 -0.536 0.000 1.085 194 I HN 0.243 nan 8.210 nan 0.000 0.427 195 E N 1.248 121.279 120.200 -0.281 0.000 2.028 195 E HA -0.241 4.113 4.350 0.007 0.000 0.191 195 E C 2.126 178.598 176.600 -0.214 0.000 0.988 195 E CA 1.597 57.869 56.400 -0.214 0.000 0.799 195 E CB -0.156 29.431 29.700 -0.188 0.000 0.755 195 E HN 0.396 nan 8.360 nan 0.000 0.447 196 E N -0.049 120.000 120.200 -0.252 0.000 2.031 196 E HA -0.113 4.241 4.350 0.007 0.000 0.193 196 E C -0.244 176.152 176.600 -0.339 0.000 0.994 196 E CA 1.204 57.446 56.400 -0.264 0.000 0.800 196 E CB 0.055 29.590 29.700 -0.276 0.000 0.752 196 E HN 0.328 nan 8.360 nan 0.000 0.447 197 N N 0.294 118.696 118.700 -0.498 0.000 2.664 197 N HA 0.157 4.901 4.740 0.007 0.000 0.257 197 N C -2.508 172.753 175.510 -0.414 0.000 1.108 197 N CA -1.104 51.562 53.050 -0.639 0.000 0.822 197 N CB 1.842 39.416 38.487 -1.522 0.000 1.199 197 N HN 0.021 nan 8.380 nan 0.000 0.529 198 P HA -0.014 nan 4.420 nan 0.000 0.233 198 P C 0.736 178.035 177.300 -0.002 0.000 1.167 198 P CA 0.864 63.906 63.100 -0.097 0.000 0.770 198 P CB 0.420 32.069 31.700 -0.086 0.000 0.837 199 E N -1.468 118.746 120.200 0.023 0.000 2.427 199 E HA -0.022 4.332 4.350 0.007 0.000 0.196 199 E C 0.207 176.963 176.600 0.260 0.000 1.028 199 E CA -0.023 56.447 56.400 0.117 0.000 0.864 199 E CB -0.218 29.547 29.700 0.109 0.000 0.813 199 E HN 0.179 nan 8.360 nan 0.000 0.514 200 F N 1.160 121.115 119.950 0.009 0.000 2.602 200 F HA 0.042 4.573 4.527 0.007 0.000 0.367 200 F C 0.831 176.670 175.800 0.065 0.000 1.126 200 F CA -0.413 57.605 58.000 0.030 0.000 1.321 200 F CB 0.114 39.116 39.000 0.004 0.000 1.094 200 F HN -0.166 nan 8.300 nan 0.000 0.594 201 I N 5.026 125.678 120.570 0.137 0.000 2.353 201 I HA 0.126 4.300 4.170 0.007 0.000 0.293 201 I C 1.302 177.498 176.117 0.132 0.000 0.992 201 I CA -0.363 61.005 61.300 0.113 0.000 1.268 201 I CB 1.227 39.267 38.000 0.066 0.000 1.387 201 I HN 0.549 nan 8.210 nan 0.000 0.478 202 I N 4.049 124.720 120.570 0.167 0.000 2.091 202 I HA -0.370 3.804 4.170 0.007 0.000 0.240 202 I C 1.707 177.919 176.117 0.158 0.000 1.046 202 I CA 1.726 63.134 61.300 0.180 0.000 1.306 202 I CB -0.242 37.827 38.000 0.116 0.000 1.018 202 I HN 0.684 nan 8.210 nan 0.000 0.404 203 D N 0.453 120.925 120.400 0.120 0.000 2.221 203 D HA -0.144 4.500 4.640 0.007 0.000 0.204 203 D C 1.896 178.269 176.300 0.121 0.000 0.982 203 D CA 1.027 55.104 54.000 0.129 0.000 0.857 203 D CB -0.418 40.476 40.800 0.156 0.000 0.934 203 D HN 0.356 nan 8.370 nan 0.000 0.475 204 N N 0.157 118.904 118.700 0.079 0.000 2.216 204 N HA -0.012 4.732 4.740 0.007 0.000 0.183 204 N C 2.003 177.554 175.510 0.067 0.000 1.017 204 N CA 0.267 53.328 53.050 0.018 0.000 0.861 204 N CB -0.138 38.276 38.487 -0.121 0.000 0.986 204 N HN 0.273 nan 8.380 nan 0.000 0.428 205 I N 0.787 121.440 120.570 0.139 0.000 2.226 205 I HA -0.191 3.983 4.170 0.007 0.000 0.245 205 I C 1.888 178.269 176.117 0.440 0.000 1.100 205 I CA 0.920 62.403 61.300 0.306 0.000 1.374 205 I CB -0.115 38.097 38.000 0.353 0.000 1.057 205 I HN 0.059 nan 8.210 nan 0.000 0.413 206 I N 1.081 121.860 120.570 0.348 0.000 2.353 206 I HA -0.268 3.906 4.170 0.007 0.000 0.248 206 I C 2.604 178.870 176.117 0.249 0.000 1.119 206 I CA 1.280 62.769 61.300 0.315 0.000 1.417 206 I CB -0.362 37.723 38.000 0.141 0.000 1.078 206 I HN 0.298 nan 8.210 nan 0.000 0.421 207 K N 0.550 121.061 120.400 0.185 0.000 2.097 207 K HA -0.090 4.234 4.320 0.007 0.000 0.205 207 K C 1.868 178.561 176.600 0.155 0.000 1.050 207 K CA 1.702 58.073 56.287 0.139 0.000 0.938 207 K CB -0.826 31.735 32.500 0.102 0.000 0.718 207 K HN 0.095 nan 8.250 nan 0.000 0.442 208 T N 0.659 115.328 114.554 0.192 0.000 2.720 208 T HA -0.224 4.130 4.350 0.007 0.000 0.268 208 T C 1.557 176.367 174.700 0.184 0.000 1.037 208 T CA 1.652 63.869 62.100 0.196 0.000 1.144 208 T CB -0.464 68.564 68.868 0.268 0.000 0.864 208 T HN 0.390 nan 8.240 nan 0.000 0.444 209 Y N 1.283 121.651 120.300 0.115 0.000 2.220 209 Y HA 0.040 4.594 4.550 0.007 0.000 0.291 209 Y C 2.041 177.983 175.900 0.071 0.000 1.129 209 Y CA 0.990 59.087 58.100 -0.004 0.000 1.161 209 Y CB -0.315 38.219 38.460 0.123 0.000 0.997 209 Y HN 0.091 nan 8.280 nan 0.000 0.522 210 L N -0.858 120.516 121.223 0.252 0.000 2.027 210 L HA -0.223 4.121 4.340 0.007 0.000 0.206 210 L C 2.843 179.756 176.870 0.071 0.000 1.074 210 L CA 1.568 56.509 54.840 0.168 0.000 0.745 210 L CB -0.909 41.213 42.059 0.105 0.000 0.898 210 L HN 0.256 nan 8.230 nan 0.000 0.433 211 S N 0.379 116.109 115.700 0.050 0.000 2.365 211 S HA -0.259 4.215 4.470 0.007 0.000 0.225 211 S C 1.681 176.261 174.600 -0.034 0.000 1.039 211 S CA 2.415 60.624 58.200 0.016 0.000 1.033 211 S CB -0.329 62.891 63.200 0.033 0.000 0.887 211 S HN 0.502 nan 8.310 nan 0.000 0.447 212 N N 0.009 118.663 118.700 -0.076 0.000 2.251 212 N HA 0.051 4.795 4.740 0.007 0.000 0.181 212 N C 1.867 177.237 175.510 -0.235 0.000 1.019 212 N CA 1.191 54.160 53.050 -0.135 0.000 0.862 212 N CB 0.033 38.440 38.487 -0.134 0.000 0.992 212 N HN 0.415 nan 8.380 nan 0.000 0.429 213 E N -0.436 119.545 120.200 -0.365 0.000 2.216 213 E HA 0.008 4.362 4.350 0.007 0.000 0.192 213 E C 0.276 176.482 176.600 -0.656 0.000 0.973 213 E CA 0.835 56.893 56.400 -0.570 0.000 0.851 213 E CB 0.134 29.314 29.700 -0.867 0.000 0.804 213 E HN 0.513 nan 8.360 nan 0.000 0.477 214 Y N 0.465 120.656 120.300 -0.182 0.000 2.706 214 Y HA 0.165 4.719 4.550 0.007 0.000 0.255 214 Y C 0.353 176.199 175.900 -0.089 0.000 1.163 214 Y CA -0.277 57.752 58.100 -0.119 0.000 1.174 214 Y CB 0.477 38.878 38.460 -0.098 0.000 1.200 214 Y HN -0.153 nan 8.280 nan 0.000 0.544 215 S N -0.245 115.445 115.700 -0.017 0.000 3.473 215 S HA -0.205 4.269 4.470 0.007 0.000 0.339 215 S C 0.239 174.843 174.600 0.006 0.000 1.148 215 S CA 0.579 58.769 58.200 -0.017 0.000 0.969 215 S CB -1.150 62.034 63.200 -0.027 0.000 0.936 215 S HN 0.297 nan 8.310 nan 0.000 0.530 216 K N 1.775 122.190 120.400 0.024 0.000 2.258 216 K HA 0.228 4.552 4.320 0.007 0.000 0.264 216 K C 0.119 176.724 176.600 0.008 0.000 1.007 216 K CA -0.290 56.006 56.287 0.014 0.000 0.941 216 K CB 0.367 32.877 32.500 0.016 0.000 0.966 216 K HN 0.338 nan 8.250 nan 0.000 0.480 217 D N 2.070 122.471 120.400 0.002 0.000 2.316 217 D HA 0.071 4.715 4.640 0.007 0.000 0.245 217 D C 1.235 177.544 176.300 0.015 0.000 1.171 217 D CA -0.090 53.914 54.000 0.006 0.000 0.856 217 D CB 0.553 41.353 40.800 0.001 0.000 1.090 217 D HN 0.346 nan 8.370 nan 0.000 0.476 218 L N 2.966 124.202 121.223 0.021 0.000 2.013 218 L HA -0.177 4.167 4.340 0.007 0.000 0.212 218 L C 2.208 179.098 176.870 0.032 0.000 1.073 218 L CA 1.364 56.222 54.840 0.031 0.000 0.753 218 L CB -0.270 41.807 42.059 0.030 0.000 0.890 218 L HN 0.645 nan 8.230 nan 0.000 0.432 219 E N -0.219 119.996 120.200 0.025 0.000 2.038 219 E HA -0.288 4.066 4.350 0.007 0.000 0.195 219 E C 2.177 178.795 176.600 0.030 0.000 1.000 219 E CA 1.381 57.795 56.400 0.024 0.000 0.803 219 E CB -0.068 29.642 29.700 0.016 0.000 0.750 219 E HN 0.503 nan 8.360 nan 0.000 0.448 220 A N 0.605 123.440 122.820 0.025 0.000 1.940 220 A HA -0.179 4.145 4.320 0.007 0.000 0.219 220 A C 2.159 179.778 177.584 0.058 0.000 1.176 220 A CA 1.272 53.327 52.037 0.030 0.000 0.631 220 A CB -0.594 18.410 19.000 0.008 0.000 0.814 220 A HN 0.266 nan 8.150 nan 0.000 0.446 221 L N -0.450 120.806 121.223 0.055 0.000 2.072 221 L HA -0.157 4.188 4.340 0.007 0.000 0.205 221 L C 2.362 179.305 176.870 0.122 0.000 1.079 221 L CA 1.027 55.920 54.840 0.089 0.000 0.752 221 L CB -0.626 41.472 42.059 0.065 0.000 0.906 221 L HN 0.330 nan 8.230 nan 0.000 0.436 222 N N 0.524 119.273 118.700 0.081 0.000 2.069 222 N HA -0.196 4.548 4.740 0.007 0.000 0.191 222 N C 1.771 177.310 175.510 0.048 0.000 1.031 222 N CA 1.371 54.459 53.050 0.064 0.000 0.852 222 N CB -0.172 38.341 38.487 0.044 0.000 1.018 222 N HN 0.351 nan 8.380 nan 0.000 0.423 223 K N -0.059 120.370 120.400 0.049 0.000 2.032 223 K HA -0.185 4.139 4.320 0.007 0.000 0.209 223 K C 2.052 178.672 176.600 0.033 0.000 1.048 223 K CA 1.110 57.415 56.287 0.031 0.000 0.927 223 K CB -0.388 32.134 32.500 0.036 0.000 0.712 223 K HN 0.186 nan 8.250 nan 0.000 0.441 224 Y N 1.848 122.121 120.300 -0.044 0.000 2.151 224 Y HA -0.240 4.314 4.550 0.007 0.000 0.284 224 Y C 1.903 177.731 175.900 -0.121 0.000 1.166 224 Y CA 1.370 59.433 58.100 -0.062 0.000 1.163 224 Y CB -0.272 38.171 38.460 -0.028 0.000 0.974 224 Y HN -0.020 nan 8.280 nan 0.000 0.511 225 I N -0.132 120.392 120.570 -0.077 0.000 2.208 225 I HA -0.297 3.877 4.170 0.007 0.000 0.245 225 I C 2.385 178.269 176.117 -0.388 0.000 1.097 225 I CA 1.863 63.028 61.300 -0.226 0.000 1.363 225 I CB -0.348 37.685 38.000 0.055 0.000 1.051 225 I HN 0.221 nan 8.210 nan 0.000 0.413 226 E N 1.152 121.223 120.200 -0.215 0.000 2.047 226 E HA -0.225 4.129 4.350 0.007 0.000 0.191 226 E C 2.028 178.468 176.600 -0.266 0.000 0.987 226 E CA 1.417 57.704 56.400 -0.187 0.000 0.799 226 E CB -0.007 29.636 29.700 -0.094 0.000 0.752 226 E HN 0.374 nan 8.360 nan 0.000 0.449 227 E N -0.448 119.584 120.200 -0.280 0.000 2.118 227 E HA -0.158 4.196 4.350 0.007 0.000 0.195 227 E C 2.122 178.470 176.600 -0.420 0.000 0.992 227 E CA 1.282 57.508 56.400 -0.290 0.000 0.804 227 E CB -0.014 29.542 29.700 -0.240 0.000 0.741 227 E HN 0.151 nan 8.360 nan 0.000 0.458 228 S N 0.871 116.163 115.700 -0.680 0.000 2.355 228 S HA -0.135 4.339 4.470 0.007 0.000 0.222 228 S C 1.906 176.037 174.600 -0.781 0.000 1.031 228 S CA 0.625 58.328 58.200 -0.830 0.000 0.993 228 S CB -0.224 62.205 63.200 -1.285 0.000 0.859 228 S HN 0.141 nan 8.310 nan 0.000 0.453 229 L N 2.923 123.624 121.223 -0.870 0.000 2.012 229 L HA -0.113 4.231 4.340 0.007 0.000 0.210 229 L C 1.744 178.450 176.870 -0.275 0.000 1.073 229 L CA 1.750 56.325 54.840 -0.442 0.000 0.748 229 L CB -0.916 41.021 42.059 -0.203 0.000 0.891 229 L HN 0.146 nan 8.230 nan 0.000 0.431 230 N N -0.095 118.460 118.700 -0.241 0.000 2.104 230 N HA -0.231 4.513 4.740 0.007 0.000 0.190 230 N C 1.864 177.271 175.510 -0.173 0.000 1.024 230 N CA 1.461 54.411 53.050 -0.166 0.000 0.853 230 N CB -0.290 38.113 38.487 -0.140 0.000 1.008 230 N HN 0.438 nan 8.380 nan 0.000 0.424 231 K N 0.327 120.597 120.400 -0.216 0.000 2.025 231 K HA -0.059 4.265 4.320 0.007 0.000 0.207 231 K C 1.901 178.390 176.600 -0.186 0.000 1.049 231 K CA 0.736 56.911 56.287 -0.187 0.000 0.933 231 K CB -0.151 32.230 32.500 -0.198 0.000 0.714 231 K HN 0.007 nan 8.250 nan 0.000 0.438 232 I N 1.142 121.564 120.570 -0.246 0.000 2.439 232 I HA -0.187 3.987 4.170 0.007 0.000 0.251 232 I C 1.780 177.760 176.117 -0.228 0.000 1.139 232 I CA 1.494 62.632 61.300 -0.270 0.000 1.438 232 I CB -0.292 37.429 38.000 -0.464 0.000 1.085 232 I HN 0.134 nan 8.210 nan 0.000 0.427 233 T N 0.872 115.300 114.554 -0.210 0.000 2.652 233 T HA -0.168 4.186 4.350 0.007 0.000 0.267 233 T C 1.833 176.496 174.700 -0.062 0.000 1.039 233 T CA 1.593 63.637 62.100 -0.094 0.000 1.153 233 T CB -0.567 68.263 68.868 -0.064 0.000 0.863 233 T HN 0.489 nan 8.240 nan 0.000 0.428 234 A N 1.497 124.270 122.820 -0.077 0.000 2.259 234 A HA -0.008 4.316 4.320 0.007 0.000 0.212 234 A C 1.281 178.829 177.584 -0.060 0.000 1.178 234 A CA 0.791 52.791 52.037 -0.061 0.000 0.734 234 A CB -0.168 18.792 19.000 -0.066 0.000 0.774 234 A HN 0.422 nan 8.150 nan 0.000 0.481 235 N N 0.453 119.110 118.700 -0.072 0.000 2.599 235 N HA 0.104 4.848 4.740 0.007 0.000 0.309 235 N C -0.823 174.654 175.510 -0.055 0.000 1.743 235 N CA -0.223 52.785 53.050 -0.071 0.000 0.918 235 N CB 0.394 38.823 38.487 -0.097 0.000 1.339 235 N HN 0.298 nan 8.380 nan 0.000 0.493 236 N N -0.161 118.520 118.700 -0.031 0.000 2.708 236 N HA -0.160 4.584 4.740 0.007 0.000 0.249 236 N C 0.462 175.974 175.510 0.004 0.000 1.097 236 N CA 1.062 54.103 53.050 -0.015 0.000 0.710 236 N CB -1.274 37.202 38.487 -0.019 0.000 1.032 236 N HN 0.497 nan 8.380 nan 0.000 0.551 237 G N 0.149 108.971 108.800 0.035 0.000 2.380 237 G HA2 0.217 4.181 3.960 0.007 0.000 0.242 237 G HA3 0.217 4.181 3.960 0.007 0.000 0.242 237 G C -0.036 175.041 174.900 0.295 0.000 1.298 237 G CA -0.248 44.960 45.100 0.181 0.000 0.878 237 G HN 0.341 nan 8.290 nan 0.000 0.542 238 N N 1.619 120.475 118.700 0.259 0.000 2.483 238 N HA 0.101 4.845 4.740 0.007 0.000 0.267 238 N C -1.344 174.096 175.510 -0.117 0.000 0.998 238 N CA -0.587 52.491 53.050 0.047 0.000 0.918 238 N CB 2.018 40.363 38.487 -0.236 0.000 1.215 238 N HN 0.464 nan 8.380 nan 0.000 0.500 239 D N 2.725 122.931 120.400 -0.323 0.000 2.343 239 D HA 0.062 4.706 4.640 0.007 0.000 0.255 239 D C 1.671 177.750 176.300 -0.368 0.000 1.187 239 D CA -0.399 53.164 54.000 -0.728 0.000 0.875 239 D CB 0.909 41.434 40.800 -0.457 0.000 1.136 239 D HN 0.542 nan 8.370 nan 0.000 0.469 240 I N 1.804 122.143 120.570 -0.385 0.000 2.614 240 I HA -0.111 4.063 4.170 0.007 0.000 0.258 240 I C 1.387 177.321 176.117 -0.304 0.000 1.189 240 I CA 0.538 61.595 61.300 -0.406 0.000 1.462 240 I CB -0.002 37.726 38.000 -0.453 0.000 1.092 240 I HN 0.098 nan 8.210 nan 0.000 0.442 241 R N 1.542 121.917 120.500 -0.209 0.000 2.307 241 R HA 0.060 4.404 4.340 0.007 0.000 0.199 241 R C 1.161 177.424 176.300 -0.062 0.000 1.000 241 R CA 0.374 56.420 56.100 -0.091 0.000 1.023 241 R CB -0.672 29.592 30.300 -0.060 0.000 0.908 241 R HN 0.563 nan 8.270 nan 0.000 0.473 242 N N 0.540 119.181 118.700 -0.097 0.000 2.258 242 N HA -0.024 4.720 4.740 0.007 0.000 0.183 242 N C 0.440 175.917 175.510 -0.055 0.000 1.029 242 N CA 0.311 53.328 53.050 -0.055 0.000 0.857 242 N CB -0.222 38.236 38.487 -0.047 0.000 1.008 242 N HN -0.007 nan 8.380 nan 0.000 0.433 243 L N 2.448 123.589 121.223 -0.137 0.000 2.540 243 L HA -0.051 4.293 4.340 0.007 0.000 0.276 243 L C 1.615 178.497 176.870 0.021 0.000 1.212 243 L CA 0.497 55.242 54.840 -0.158 0.000 0.893 243 L CB 0.258 42.039 42.059 -0.462 0.000 1.138 243 L HN 0.356 nan 8.230 nan 0.000 0.491 244 E N 2.501 122.767 120.200 0.110 0.000 2.094 244 E HA -0.018 4.336 4.350 0.007 0.000 0.193 244 E C 1.408 178.140 176.600 0.220 0.000 0.950 244 E CA -0.100 56.395 56.400 0.159 0.000 0.842 244 E CB -0.178 29.568 29.700 0.077 0.000 0.816 244 E HN 0.447 nan 8.360 nan 0.000 0.465 245 K N 0.805 121.322 120.400 0.194 0.000 2.262 245 K HA -0.026 4.298 4.320 0.007 0.000 0.200 245 K C 1.997 178.650 176.600 0.088 0.000 1.049 245 K CA 0.638 56.987 56.287 0.104 0.000 0.979 245 K CB -0.054 32.486 32.500 0.068 0.000 0.773 245 K HN 0.283 nan 8.250 nan 0.000 0.474 246 F N 1.262 121.166 119.950 -0.076 0.000 2.287 246 F HA 0.018 4.549 4.527 0.006 0.000 0.301 246 F C 0.646 176.377 175.800 -0.115 0.000 1.069 246 F CA 0.293 58.230 58.000 -0.104 0.000 1.372 246 F CB -1.061 37.848 39.000 -0.153 0.000 1.056 246 F HN -0.119 nan 8.300 nan 0.000 0.523 247 A N 2.204 124.419 122.820 -1.008 0.000 2.671 247 A HA 0.110 4.434 4.320 0.007 0.000 0.306 247 A C -0.043 177.223 177.584 -0.530 0.000 1.473 247 A CA -0.302 51.025 52.037 -1.184 0.000 1.155 247 A CB -0.943 17.490 19.000 -0.944 0.000 1.123 247 A HN 0.410 nan 8.150 nan 0.000 0.545 248 D N 2.973 123.112 120.400 -0.435 0.000 2.371 248 D HA -0.053 4.591 4.640 0.007 0.000 0.256 248 D C 1.282 177.436 176.300 -0.243 0.000 1.193 248 D CA 0.226 54.069 54.000 -0.263 0.000 0.881 248 D CB 0.824 41.497 40.800 -0.211 0.000 1.143 248 D HN 0.763 nan 8.370 nan 0.000 0.473 249 E N 3.391 123.483 120.200 -0.180 0.000 2.110 249 E HA -0.233 4.121 4.350 0.007 0.000 0.193 249 E C 0.555 177.082 176.600 -0.122 0.000 0.988 249 E CA 0.901 57.214 56.400 -0.145 0.000 0.804 249 E CB 0.038 29.674 29.700 -0.106 0.000 0.745 249 E HN 0.431 nan 8.360 nan 0.000 0.458 250 D N 1.284 121.615 120.400 -0.115 0.000 2.097 250 D HA -0.130 4.514 4.640 0.007 0.000 0.195 250 D C 2.256 178.482 176.300 -0.124 0.000 0.989 250 D CA 0.995 54.933 54.000 -0.103 0.000 0.827 250 D CB -0.207 40.538 40.800 -0.092 0.000 0.966 250 D HN 0.259 nan 8.370 nan 0.000 0.456 251 L N 0.731 121.865 121.223 -0.148 0.000 2.083 251 L HA -0.155 4.189 4.340 0.007 0.000 0.209 251 L C 2.595 179.391 176.870 -0.123 0.000 1.083 251 L CA 0.582 55.329 54.840 -0.156 0.000 0.752 251 L CB -0.249 41.706 42.059 -0.175 0.000 0.899 251 L HN -0.059 nan 8.230 nan 0.000 0.433 252 V N -0.123 119.705 119.914 -0.144 0.000 2.332 252 V HA -0.347 3.777 4.120 0.007 0.000 0.248 252 V C 2.632 178.732 176.094 0.011 0.000 1.055 252 V CA 2.136 64.391 62.300 -0.074 0.000 1.038 252 V CB -0.741 31.002 31.823 -0.134 0.000 0.651 252 V HN 0.493 nan 8.190 nan 0.000 0.450 253 R N -0.186 120.289 120.500 -0.042 0.000 2.096 253 R HA -0.109 4.235 4.340 0.007 0.000 0.235 253 R C 2.253 178.514 176.300 -0.066 0.000 1.127 253 R CA 1.494 57.573 56.100 -0.034 0.000 0.968 253 R CB -0.228 30.043 30.300 -0.049 0.000 0.861 253 R HN 0.476 nan 8.270 nan 0.000 0.440 254 L N -0.445 120.695 121.223 -0.137 0.000 2.056 254 L HA -0.173 4.171 4.340 0.007 0.000 0.207 254 L C 2.405 179.167 176.870 -0.179 0.000 1.078 254 L CA 1.200 55.869 54.840 -0.286 0.000 0.749 254 L CB -0.763 40.980 42.059 -0.528 0.000 0.901 254 L HN 0.241 nan 8.230 nan 0.000 0.433 255 Y N 1.654 121.846 120.300 -0.180 0.000 2.081 255 Y HA -0.296 4.258 4.550 0.006 0.000 0.280 255 Y C 2.538 178.397 175.900 -0.068 0.000 1.163 255 Y CA 1.851 59.884 58.100 -0.111 0.000 1.135 255 Y CB -0.314 38.096 38.460 -0.083 0.000 0.970 255 Y HN 0.211 nan 8.280 nan 0.000 0.498 256 N N 0.291 118.925 118.700 -0.110 0.000 2.270 256 N HA -0.195 4.549 4.740 0.007 0.000 0.181 256 N C 1.904 177.331 175.510 -0.137 0.000 1.016 256 N CA 1.293 54.249 53.050 -0.156 0.000 0.870 256 N CB -0.452 38.050 38.487 0.026 0.000 0.979 256 N HN 0.631 nan 8.380 nan 0.000 0.431 257 Q N 1.225 120.974 119.800 -0.085 0.000 2.014 257 Q HA -0.179 4.165 4.340 0.007 0.000 0.207 257 Q C 1.349 177.311 176.000 -0.064 0.000 0.993 257 Q CA 1.411 57.187 55.803 -0.045 0.000 0.850 257 Q CB 0.117 28.850 28.738 -0.009 0.000 0.916 257 Q HN 0.157 nan 8.270 nan 0.000 0.417 258 E N 0.409 120.554 120.200 -0.092 0.000 2.077 258 E HA -0.172 4.182 4.350 0.007 0.000 0.193 258 E C 2.053 178.565 176.600 -0.146 0.000 0.989 258 E CA 0.828 57.178 56.400 -0.083 0.000 0.800 258 E CB -0.324 29.341 29.700 -0.058 0.000 0.746 258 E HN 0.352 nan 8.360 nan 0.000 0.452 259 L N 0.239 121.296 121.223 -0.277 0.000 1.988 259 L HA -0.133 4.211 4.340 0.007 0.000 0.207 259 L C 2.236 179.073 176.870 -0.056 0.000 1.071 259 L CA 1.417 56.096 54.840 -0.268 0.000 0.744 259 L CB -0.311 41.425 42.059 -0.538 0.000 0.893 259 L HN -0.085 nan 8.230 nan 0.000 0.433 260 V N -1.116 118.743 119.914 -0.092 0.000 2.599 260 V HA -0.033 4.091 4.120 0.007 0.000 0.245 260 V C 2.221 178.397 176.094 0.136 0.000 1.046 260 V CA 1.365 63.655 62.300 -0.017 0.000 1.065 260 V CB -0.415 31.170 31.823 -0.398 0.000 0.703 260 V HN 0.429 nan 8.190 nan 0.000 0.464 261 E N -0.050 120.113 120.200 -0.062 0.000 2.102 261 E HA 0.030 4.384 4.350 0.007 0.000 0.190 261 E C 2.248 178.546 176.600 -0.503 0.000 0.971 261 E CA 0.385 56.694 56.400 -0.152 0.000 0.821 261 E CB 0.093 29.744 29.700 -0.081 0.000 0.777 261 E HN 0.323 nan 8.360 nan 0.000 0.460 262 R N -0.372 119.905 120.500 -0.372 0.000 2.282 262 R HA 0.008 4.352 4.340 0.007 0.000 0.195 262 R C -0.168 175.942 176.300 -0.318 0.000 0.909 262 R CA 0.106 55.959 56.100 -0.411 0.000 1.039 262 R CB 0.330 30.485 30.300 -0.241 0.000 1.015 262 R HN 0.261 nan 8.270 nan 0.000 0.513 263 W N 0.834 122.075 121.300 -0.098 0.000 4.435 263 W HA -0.213 4.451 4.660 0.006 0.000 0.351 263 W C -0.132 176.286 176.519 -0.168 0.000 1.319 263 W CA -0.103 57.165 57.345 -0.128 0.000 0.791 263 W CB -2.913 26.497 29.460 -0.084 0.000 2.419 263 W HN 0.080 nan 8.180 nan 0.000 1.406 264 N N 1.596 120.285 118.700 -0.018 0.000 2.609 264 N HA 0.263 5.007 4.740 0.007 0.000 0.234 264 N C 0.681 176.144 175.510 -0.079 0.000 1.001 264 N CA -0.314 52.686 53.050 -0.084 0.000 0.926 264 N CB 0.589 39.000 38.487 -0.127 0.000 1.130 264 N HN -0.152 nan 8.380 nan 0.000 0.510 265 L N 2.196 123.364 121.223 -0.092 0.000 2.270 265 L HA 0.126 4.470 4.340 0.007 0.000 0.210 265 L C 2.136 178.945 176.870 -0.102 0.000 1.104 265 L CA 0.857 55.618 54.840 -0.131 0.000 0.804 265 L CB -1.608 40.322 42.059 -0.215 0.000 0.937 265 L HN 0.556 nan 8.230 nan 0.000 0.450 266 A N 0.271 123.048 122.820 -0.072 0.000 1.877 266 A HA -0.145 4.179 4.320 0.007 0.000 0.216 266 A C 2.534 180.119 177.584 0.002 0.000 1.186 266 A CA 1.869 53.891 52.037 -0.026 0.000 0.620 266 A CB -0.579 18.413 19.000 -0.013 0.000 0.822 266 A HN 0.356 nan 8.150 nan 0.000 0.443 267 A N -0.327 122.495 122.820 0.004 0.000 1.898 267 A HA 0.211 4.535 4.320 0.007 0.000 0.216 267 A C 2.494 180.106 177.584 0.048 0.000 1.181 267 A CA 1.990 54.059 52.037 0.053 0.000 0.620 267 A CB -0.969 18.080 19.000 0.083 0.000 0.819 267 A HN 1.047 nan 8.150 nan 0.000 0.442 268 A N -0.825 121.994 122.820 -0.002 0.000 1.902 268 A HA -0.091 4.233 4.320 0.007 0.000 0.217 268 A C 2.473 180.140 177.584 0.138 0.000 1.181 268 A CA 2.103 54.147 52.037 0.011 0.000 0.623 268 A CB -0.886 17.993 19.000 -0.200 0.000 0.818 268 A HN 0.564 nan 8.150 nan 0.000 0.443 269 S N -0.415 115.325 115.700 0.066 0.000 2.402 269 S HA -0.164 4.310 4.470 0.007 0.000 0.229 269 S C 1.625 176.216 174.600 -0.015 0.000 1.021 269 S CA 1.488 59.721 58.200 0.054 0.000 0.974 269 S CB -0.533 62.699 63.200 0.052 0.000 0.800 269 S HN 0.545 nan 8.310 nan 0.000 0.484 270 D N 1.379 121.782 120.400 0.005 0.000 2.104 270 D HA -0.095 4.549 4.640 0.007 0.000 0.194 270 D C 1.839 178.134 176.300 -0.009 0.000 0.994 270 D CA 1.397 55.397 54.000 0.000 0.000 0.830 270 D CB -0.414 40.425 40.800 0.065 0.000 0.959 270 D HN 0.466 nan 8.370 nan 0.000 0.452 271 I N 0.231 120.816 120.570 0.025 0.000 2.202 271 I HA -0.231 3.943 4.170 0.007 0.000 0.242 271 I C 2.373 178.466 176.117 -0.039 0.000 1.091 271 I CA 0.460 61.761 61.300 0.002 0.000 1.368 271 I CB -0.117 37.899 38.000 0.026 0.000 1.058 271 I HN -0.007 nan 8.210 nan 0.000 0.410 272 L N 1.644 122.851 121.223 -0.027 0.000 2.046 272 L HA -0.204 4.140 4.340 0.007 0.000 0.208 272 L C 2.817 179.578 176.870 -0.181 0.000 1.077 272 L CA 1.746 56.503 54.840 -0.138 0.000 0.747 272 L CB -0.684 41.288 42.059 -0.145 0.000 0.896 272 L HN 0.226 nan 8.230 nan 0.000 0.432 273 R N -0.599 119.778 120.500 -0.205 0.000 2.091 273 R HA -0.203 4.141 4.340 0.007 0.000 0.238 273 R C 2.197 178.410 176.300 -0.146 0.000 1.136 273 R CA 2.114 58.035 56.100 -0.298 0.000 0.959 273 R CB -1.272 28.530 30.300 -0.830 0.000 0.856 273 R HN 0.398 nan 8.270 nan 0.000 0.437 274 I N 1.331 121.841 120.570 -0.100 0.000 2.439 274 I HA -0.150 4.024 4.170 0.007 0.000 0.251 274 I C 2.381 178.475 176.117 -0.038 0.000 1.139 274 I CA 1.222 62.504 61.300 -0.031 0.000 1.438 274 I CB -0.143 37.835 38.000 -0.037 0.000 1.085 274 I HN 0.305 nan 8.210 nan 0.000 0.427 275 S N -0.004 115.655 115.700 -0.069 0.000 2.348 275 S HA -0.176 4.298 4.470 0.007 0.000 0.221 275 S C 2.092 176.678 174.600 -0.022 0.000 1.033 275 S CA 1.556 59.723 58.200 -0.055 0.000 1.010 275 S CB -0.173 62.986 63.200 -0.069 0.000 0.891 275 S HN 0.371 nan 8.310 nan 0.000 0.442 276 M N 1.006 120.545 119.600 -0.101 0.000 2.159 276 M HA 0.004 4.488 4.480 0.007 0.000 0.263 276 M C 2.160 178.536 176.300 0.125 0.000 1.063 276 M CA 1.180 56.392 55.300 -0.147 0.000 1.110 276 M CB -1.546 30.716 32.600 -0.563 0.000 1.374 276 M HN 0.361 nan 8.290 nan 0.000 0.411 277 L N -0.335 120.986 121.223 0.162 0.000 2.056 277 L HA -0.217 4.127 4.340 0.007 0.000 0.207 277 L C 2.655 179.591 176.870 0.110 0.000 1.078 277 L CA 1.194 56.142 54.840 0.180 0.000 0.749 277 L CB -0.646 41.495 42.059 0.136 0.000 0.901 277 L HN 0.341 nan 8.230 nan 0.000 0.433 278 K N 0.275 120.712 120.400 0.061 0.000 2.057 278 K HA -0.262 4.062 4.320 0.007 0.000 0.207 278 K C 2.045 178.676 176.600 0.052 0.000 1.049 278 K CA 1.787 58.096 56.287 0.037 0.000 0.931 278 K CB 0.106 32.604 32.500 -0.004 0.000 0.714 278 K HN 0.068 nan 8.250 nan 0.000 0.440 279 E N 0.625 120.864 120.200 0.065 0.000 2.107 279 E HA -0.142 4.212 4.350 0.007 0.000 0.191 279 E C 1.310 177.969 176.600 0.098 0.000 0.982 279 E CA 1.552 57.998 56.400 0.076 0.000 0.809 279 E CB 0.052 29.810 29.700 0.097 0.000 0.756 279 E HN 0.296 nan 8.360 nan 0.000 0.459 280 D N -1.219 119.270 120.400 0.149 0.000 2.514 280 D HA 0.200 4.844 4.640 0.007 0.000 0.249 280 D C 0.128 176.517 176.300 0.149 0.000 1.036 280 D CA 1.202 55.320 54.000 0.196 0.000 0.911 280 D CB 0.640 41.660 40.800 0.368 0.000 1.145 280 D HN 0.236 nan 8.370 nan 0.000 0.495 281 G N -0.937 107.938 108.800 0.126 0.000 2.731 281 G HA2 0.390 4.354 3.960 0.007 0.000 0.686 281 G HA3 0.390 4.354 3.960 0.007 0.000 0.686 281 G C 0.461 175.348 174.900 -0.022 0.000 1.395 281 G CA -0.290 44.842 45.100 0.054 0.000 0.870 281 G HN 1.016 nan 8.290 nan 0.000 0.591 282 G N -1.514 107.258 108.800 -0.047 0.000 2.236 282 G HA2 0.486 4.450 3.960 0.007 0.000 0.231 282 G HA3 0.486 4.450 3.960 0.007 0.000 0.231 282 G C -0.908 173.950 174.900 -0.070 0.000 1.334 282 G CA 0.436 45.480 45.100 -0.093 0.000 1.137 282 G HN 2.065 nan 8.290 nan 0.000 0.482 283 V N 0.999 120.845 119.914 -0.114 0.000 2.483 283 V HA 0.588 4.712 4.120 0.007 0.000 0.297 283 V C -0.798 175.204 176.094 -0.154 0.000 1.027 283 V CA -0.571 61.692 62.300 -0.061 0.000 0.855 283 V CB 1.326 33.115 31.823 -0.057 0.000 0.995 283 V HN 0.961 nan 8.190 nan 0.000 0.424 284 Y N 6.347 126.573 120.300 -0.124 0.000 2.323 284 Y HA 0.809 5.363 4.550 0.006 0.000 0.331 284 Y C -0.918 174.828 175.900 -0.257 0.000 1.092 284 Y CA -0.736 57.276 58.100 -0.146 0.000 1.150 284 Y CB 1.328 39.790 38.460 0.003 0.000 1.200 284 Y HN 0.550 nan 8.280 nan 0.000 0.472 285 L N 5.334 125.532 121.223 -1.708 0.000 2.431 285 L HA 0.353 4.697 4.340 0.007 0.000 0.266 285 L C -0.964 175.186 176.870 -1.201 0.000 0.978 285 L CA -1.138 52.900 54.840 -1.337 0.000 0.822 285 L CB 1.964 43.282 42.059 -1.236 0.000 1.310 285 L HN 0.589 nan 8.230 nan 0.000 0.409 286 D N 0.626 120.734 120.400 -0.487 0.000 2.399 286 D HA 0.074 4.718 4.640 0.007 0.000 0.241 286 D C 1.126 177.491 176.300 0.109 0.000 1.133 286 D CA -0.079 53.905 54.000 -0.027 0.000 0.890 286 D CB 1.841 42.696 40.800 0.092 0.000 1.201 286 D HN 0.401 nan 8.370 nan 0.000 0.432 287 V N -0.526 119.528 119.914 0.234 0.000 3.383 287 V HA -0.120 4.004 4.120 0.007 0.000 0.272 287 V C 0.759 176.878 176.094 0.042 0.000 1.181 287 V CA 1.211 63.629 62.300 0.196 0.000 1.171 287 V CB -0.701 31.194 31.823 0.120 0.000 0.800 287 V HN 0.436 nan 8.190 nan 0.000 0.515 288 D N -1.483 118.944 120.400 0.046 0.000 2.363 288 D HA 0.158 4.802 4.640 0.007 0.000 0.214 288 D C 0.626 177.076 176.300 0.249 0.000 1.093 288 D CA -0.091 53.880 54.000 -0.048 0.000 0.837 288 D CB -0.101 40.654 40.800 -0.075 0.000 0.948 288 D HN 0.371 nan 8.370 nan 0.000 0.507 289 M N 0.646 120.446 119.600 0.333 0.000 2.314 289 M HA 0.449 4.933 4.480 0.007 0.000 0.342 289 M C -0.140 176.550 176.300 0.651 0.000 1.171 289 M CA -0.545 54.991 55.300 0.394 0.000 1.098 289 M CB 1.969 34.708 32.600 0.232 0.000 1.559 289 M HN -0.077 nan 8.290 nan 0.000 0.459 290 L N 2.144 123.589 121.223 0.369 0.000 2.301 290 L HA 0.570 4.914 4.340 0.007 0.000 0.264 290 L C -2.200 174.320 176.870 -0.584 0.000 1.016 290 L CA -2.008 52.758 54.840 -0.123 0.000 0.821 290 L CB 2.360 44.228 42.059 -0.319 0.000 1.346 290 L HN 0.376 nan 8.230 nan 0.000 0.429 291 P HA 0.026 nan 4.420 nan 0.000 0.269 291 P C -0.193 176.784 177.300 -0.539 0.000 1.217 291 P CA -0.148 62.051 63.100 -1.501 0.000 0.783 291 P CB 0.376 31.105 31.700 -1.618 0.000 0.898 292 G N 1.341 110.013 108.800 -0.213 0.000 2.699 292 G HA2 0.266 4.230 3.960 0.007 0.000 0.246 292 G HA3 0.266 4.230 3.960 0.007 0.000 0.246 292 G C -0.303 174.675 174.900 0.129 0.000 1.219 292 G CA -0.471 44.638 45.100 0.015 0.000 0.866 292 G HN 0.404 nan 8.290 nan 0.000 0.572 293 I N 0.329 120.977 120.570 0.129 0.000 2.437 293 I HA 0.148 4.322 4.170 0.007 0.000 0.298 293 I C 0.183 176.304 176.117 0.006 0.000 0.984 293 I CA -0.790 60.557 61.300 0.079 0.000 1.214 293 I CB 1.728 39.764 38.000 0.060 0.000 1.365 293 I HN 0.283 nan 8.210 nan 0.000 0.469 294 Q N 5.779 125.536 119.800 -0.071 0.000 2.263 294 Q HA 0.012 4.356 4.340 0.007 0.000 0.289 294 Q C -1.655 174.305 176.000 -0.066 0.000 1.061 294 Q CA -1.000 54.759 55.803 -0.073 0.000 0.927 294 Q CB 0.464 29.130 28.738 -0.120 0.000 1.154 294 Q HN 0.363 nan 8.270 nan 0.000 0.378 295 P HA -0.141 nan 4.420 nan 0.000 0.216 295 P C 0.285 177.586 177.300 0.003 0.000 1.150 295 P CA 1.174 64.284 63.100 0.016 0.000 0.837 295 P CB 0.382 32.098 31.700 0.027 0.000 0.786 296 D N -1.789 118.592 120.400 -0.032 0.000 2.355 296 D HA -0.024 4.620 4.640 0.007 0.000 0.218 296 D C 1.668 177.919 176.300 -0.080 0.000 1.004 296 D CA 0.141 54.120 54.000 -0.036 0.000 0.880 296 D CB -0.543 40.236 40.800 -0.036 0.000 0.911 296 D HN 0.015 nan 8.370 nan 0.000 0.528 297 L N -0.498 120.621 121.223 -0.174 0.000 1.994 297 L HA -0.089 4.255 4.340 0.007 0.000 0.208 297 L C 0.981 177.681 176.870 -0.284 0.000 1.071 297 L CA 1.811 56.434 54.840 -0.361 0.000 0.745 297 L CB -0.243 41.401 42.059 -0.693 0.000 0.892 297 L HN -0.095 nan 8.230 nan 0.000 0.431 298 F N -1.004 118.912 119.950 -0.057 0.000 2.683 298 F HA 0.283 4.814 4.527 0.007 0.000 0.306 298 F C 1.874 177.650 175.800 -0.041 0.000 1.102 298 F CA -0.481 57.453 58.000 -0.109 0.000 1.244 298 F CB -0.689 38.243 39.000 -0.113 0.000 1.029 298 F HN 0.040 nan 8.300 nan 0.000 0.545 299 K N 0.707 121.187 120.400 0.133 0.000 2.218 299 K HA -0.160 4.164 4.320 0.007 0.000 0.205 299 K C 1.538 178.189 176.600 0.086 0.000 1.046 299 K CA 1.789 58.139 56.287 0.105 0.000 0.933 299 K CB 0.048 32.581 32.500 0.055 0.000 0.728 299 K HN 0.302 nan 8.250 nan 0.000 0.454 300 S N -0.338 115.398 115.700 0.061 0.000 2.557 300 S HA 0.234 4.708 4.470 0.007 0.000 0.223 300 S C 0.443 175.055 174.600 0.021 0.000 0.969 300 S CA -0.636 57.584 58.200 0.032 0.000 0.927 300 S CB -0.087 63.121 63.200 0.012 0.000 0.806 300 S HN 0.136 nan 8.310 nan 0.000 0.489 301 I N 3.223 123.813 120.570 0.035 0.000 2.297 301 I HA 0.293 4.467 4.170 0.007 0.000 0.291 301 I C -0.587 175.604 176.117 0.123 0.000 1.033 301 I CA -0.663 60.651 61.300 0.023 0.000 1.253 301 I CB 0.504 38.399 38.000 -0.176 0.000 1.396 301 I HN 0.036 nan 8.210 nan 0.000 0.476 302 N N 6.456 125.172 118.700 0.027 0.000 2.497 302 N HA 0.066 4.810 4.740 0.007 0.000 0.271 302 N C -0.053 175.300 175.510 -0.262 0.000 1.142 302 N CA -0.204 52.805 53.050 -0.067 0.000 0.965 302 N CB 1.110 39.552 38.487 -0.076 0.000 1.077 302 N HN 0.513 nan 8.380 nan 0.000 0.462 303 K N 3.186 123.239 120.400 -0.579 0.000 2.436 303 K HA 0.080 4.404 4.320 0.007 0.000 0.282 303 K C -2.093 174.136 176.600 -0.619 0.000 1.044 303 K CA -0.983 54.570 56.287 -1.224 0.000 1.028 303 K CB 0.176 31.845 32.500 -1.386 0.000 0.919 303 K HN 0.271 nan 8.250 nan 0.000 0.474 304 P HA -0.098 nan 4.420 nan 0.000 0.261 304 P C -0.178 176.986 177.300 -0.227 0.000 1.173 304 P CA 0.172 63.120 63.100 -0.253 0.000 0.760 304 P CB 0.485 32.091 31.700 -0.157 0.000 0.783 305 D N 1.380 121.691 120.400 -0.148 0.000 2.178 305 D HA -0.132 4.512 4.640 0.007 0.000 0.201 305 D C 1.722 177.971 176.300 -0.084 0.000 0.980 305 D CA 1.794 55.726 54.000 -0.115 0.000 0.842 305 D CB -0.087 40.666 40.800 -0.078 0.000 0.948 305 D HN 0.458 nan 8.370 nan 0.000 0.472 306 S N 0.166 115.826 115.700 -0.066 0.000 2.423 306 S HA -0.068 4.406 4.470 0.007 0.000 0.231 306 S C 1.218 175.805 174.600 -0.022 0.000 1.014 306 S CA 0.146 58.325 58.200 -0.035 0.000 0.965 306 S CB -0.160 63.027 63.200 -0.022 0.000 0.785 306 S HN 0.137 nan 8.310 nan 0.000 0.495 307 I N 3.141 123.687 120.570 -0.039 0.000 2.519 307 I HA 0.180 4.354 4.170 0.007 0.000 0.287 307 I C 0.895 177.023 176.117 0.019 0.000 1.047 307 I CA -0.519 60.788 61.300 0.011 0.000 1.381 307 I CB 1.331 39.362 38.000 0.052 0.000 1.417 307 I HN 0.237 nan 8.210 nan 0.000 0.540 308 T N 1.338 115.935 114.554 0.071 0.000 2.899 308 T HA 0.113 4.467 4.350 0.007 0.000 0.295 308 T C 1.043 175.823 174.700 0.134 0.000 1.033 308 T CA -0.692 61.457 62.100 0.082 0.000 1.084 308 T CB 0.787 69.709 68.868 0.090 0.000 0.979 308 T HN 0.478 nan 8.240 nan 0.000 0.532 309 N N 1.312 120.083 118.700 0.119 0.000 2.137 309 N HA -0.111 4.633 4.740 0.007 0.000 0.190 309 N C 1.963 177.605 175.510 0.220 0.000 1.017 309 N CA 1.624 54.778 53.050 0.174 0.000 0.859 309 N CB -0.988 37.575 38.487 0.127 0.000 1.002 309 N HN 0.742 nan 8.380 nan 0.000 0.428 310 T N 0.272 114.926 114.554 0.168 0.000 2.737 310 T HA -0.026 4.328 4.350 0.007 0.000 0.265 310 T C 2.141 176.943 174.700 0.170 0.000 1.038 310 T CA 1.167 63.359 62.100 0.153 0.000 1.144 310 T CB -0.241 68.701 68.868 0.122 0.000 0.866 310 T HN 0.185 nan 8.240 nan 0.000 0.434 311 S N 0.080 115.889 115.700 0.181 0.000 2.370 311 S HA -0.102 4.372 4.470 0.007 0.000 0.226 311 S C 1.618 176.366 174.600 0.246 0.000 1.033 311 S CA 0.885 59.198 58.200 0.188 0.000 1.011 311 S CB -0.400 62.905 63.200 0.176 0.000 0.852 311 S HN 0.603 nan 8.310 nan 0.000 0.457 312 W N 2.270 123.612 121.300 0.071 0.000 2.358 312 W HA -0.144 4.522 4.660 0.010 0.000 0.303 312 W C 1.901 178.485 176.519 0.107 0.000 1.208 312 W CA 1.170 58.567 57.345 0.088 0.000 1.274 312 W CB -0.064 29.453 29.460 0.095 0.000 1.138 312 W HN 0.305 nan 8.180 nan 0.000 0.515 313 E N 0.146 120.451 120.200 0.175 0.000 2.077 313 E HA -0.284 4.070 4.350 0.007 0.000 0.193 313 E C 2.050 178.675 176.600 0.042 0.000 0.989 313 E CA 1.570 58.022 56.400 0.088 0.000 0.800 313 E CB -0.942 28.841 29.700 0.138 0.000 0.746 313 E HN 0.404 nan 8.360 nan 0.000 0.452 314 M N 0.207 119.850 119.600 0.071 0.000 2.108 314 M HA -0.173 4.311 4.480 0.007 0.000 0.261 314 M C 2.217 178.520 176.300 0.006 0.000 1.066 314 M CA 1.368 56.711 55.300 0.072 0.000 1.107 314 M CB -0.084 32.575 32.600 0.100 0.000 1.356 314 M HN 0.035 nan 8.290 nan 0.000 0.406 315 I N -0.016 120.507 120.570 -0.077 0.000 2.315 315 I HA -0.318 3.856 4.170 0.007 0.000 0.248 315 I C 2.167 178.033 176.117 -0.419 0.000 1.117 315 I CA 1.285 62.456 61.300 -0.216 0.000 1.404 315 I CB -0.246 37.580 38.000 -0.290 0.000 1.071 315 I HN 0.281 nan 8.210 nan 0.000 0.419 316 K N 0.508 120.659 120.400 -0.415 0.000 2.057 316 K HA -0.149 4.175 4.320 0.007 0.000 0.207 316 K C 2.078 178.641 176.600 -0.061 0.000 1.049 316 K CA 1.265 57.376 56.287 -0.294 0.000 0.931 316 K CB -0.178 32.302 32.500 -0.034 0.000 0.714 316 K HN 0.278 nan 8.250 nan 0.000 0.440 317 L N 1.098 122.292 121.223 -0.048 0.000 2.056 317 L HA -0.189 4.155 4.340 0.007 0.000 0.207 317 L C 2.233 178.942 176.870 -0.267 0.000 1.078 317 L CA 1.329 56.115 54.840 -0.091 0.000 0.749 317 L CB -0.299 41.746 42.059 -0.024 0.000 0.901 317 L HN 0.237 nan 8.230 nan 0.000 0.433 318 E N -0.019 120.065 120.200 -0.192 0.000 2.110 318 E HA -0.224 4.130 4.350 0.007 0.000 0.193 318 E C 2.271 178.546 176.600 -0.542 0.000 0.988 318 E CA 1.083 57.344 56.400 -0.232 0.000 0.804 318 E CB -0.155 29.513 29.700 -0.054 0.000 0.745 318 E HN 0.514 nan 8.360 nan 0.000 0.458 319 A N 1.302 123.740 122.820 -0.635 0.000 1.902 319 A HA -0.178 4.146 4.320 0.007 0.000 0.217 319 A C 2.181 179.555 177.584 -0.349 0.000 1.181 319 A CA 1.078 52.640 52.037 -0.791 0.000 0.623 319 A CB -0.579 18.033 19.000 -0.647 0.000 0.818 319 A HN 0.131 nan 8.150 nan 0.000 0.443 320 I N -0.582 119.876 120.570 -0.186 0.000 2.163 320 I HA -0.290 3.884 4.170 0.007 0.000 0.243 320 I C 2.508 178.397 176.117 -0.380 0.000 1.085 320 I CA 1.302 62.484 61.300 -0.197 0.000 1.347 320 I CB -0.263 37.609 38.000 -0.214 0.000 1.044 320 I HN 0.277 nan 8.210 nan 0.000 0.408 321 M N -0.019 119.313 119.600 -0.446 0.000 2.254 321 M HA -0.141 4.343 4.480 0.007 0.000 0.265 321 M C 2.213 178.265 176.300 -0.413 0.000 1.066 321 M CA 1.391 56.423 55.300 -0.447 0.000 1.123 321 M CB -1.089 31.168 32.600 -0.571 0.000 1.388 321 M HN 0.191 nan 8.290 nan 0.000 0.425 322 K N -0.136 119.934 120.400 -0.550 0.000 2.057 322 K HA -0.177 4.147 4.320 0.007 0.000 0.207 322 K C 1.516 177.697 176.600 -0.699 0.000 1.049 322 K CA 1.576 57.432 56.287 -0.718 0.000 0.931 322 K CB 0.088 31.876 32.500 -1.186 0.000 0.714 322 K HN 0.225 nan 8.250 nan 0.000 0.440 323 Y N -0.287 119.821 120.300 -0.320 0.000 2.509 323 Y HA 0.132 4.686 4.550 0.006 0.000 0.270 323 Y C 1.792 177.520 175.900 -0.287 0.000 1.103 323 Y CA 0.212 58.165 58.100 -0.244 0.000 1.278 323 Y CB 0.606 38.958 38.460 -0.180 0.000 1.087 323 Y HN -0.099 nan 8.280 nan 0.000 0.542 324 K N 0.045 120.245 120.400 -0.333 0.000 2.335 324 K HA 0.090 4.414 4.320 0.007 0.000 0.195 324 K C 0.144 176.396 176.600 -0.581 0.000 1.058 324 K CA 0.425 56.346 56.287 -0.611 0.000 0.988 324 K CB 0.135 31.881 32.500 -1.257 0.000 0.880 324 K HN 0.259 nan 8.250 nan 0.000 0.513 325 E N 0.217 120.156 120.200 -0.436 0.000 2.389 325 E HA -0.234 4.120 4.350 0.007 0.000 0.243 325 E C -0.077 176.455 176.600 -0.113 0.000 1.154 325 E CA 0.166 56.425 56.400 -0.235 0.000 0.723 325 E CB -1.576 28.038 29.700 -0.144 0.000 1.261 325 E HN 0.235 nan 8.360 nan 0.000 0.390 326 Y N -0.740 119.505 120.300 -0.092 0.000 2.293 326 Y HA 0.048 4.601 4.550 0.006 0.000 0.291 326 Y C 1.464 177.335 175.900 -0.048 0.000 1.137 326 Y CA 0.830 58.892 58.100 -0.063 0.000 1.202 326 Y CB 0.275 38.704 38.460 -0.053 0.000 0.990 326 Y HN 0.142 nan 8.280 nan 0.000 0.537 327 I N 2.404 123.033 120.570 0.098 0.000 2.390 327 I HA 0.279 4.453 4.170 0.007 0.000 0.283 327 I C -2.537 173.641 176.117 0.101 0.000 1.016 327 I CA -2.193 59.166 61.300 0.099 0.000 1.151 327 I CB 1.617 39.691 38.000 0.124 0.000 1.293 327 I HN -0.201 nan 8.210 nan 0.000 0.458 328 P HA 0.280 nan 4.420 nan 0.000 0.279 328 P C 0.852 178.192 177.300 0.065 0.000 1.239 328 P CA 0.192 63.320 63.100 0.047 0.000 0.789 328 P CB 1.218 32.934 31.700 0.027 0.000 0.933 329 G N 1.072 109.902 108.800 0.049 0.000 2.217 329 G HA2 -0.299 3.665 3.960 0.007 0.000 0.246 329 G HA3 -0.299 3.665 3.960 0.007 0.000 0.246 329 G C -0.043 174.895 174.900 0.063 0.000 0.990 329 G CA -0.349 44.776 45.100 0.042 0.000 0.627 329 G HN 0.545 nan 8.290 nan 0.000 0.522 330 Y N 2.558 122.845 120.300 -0.021 0.000 2.717 330 Y HA 0.407 4.961 4.550 0.006 0.000 0.330 330 Y C 1.435 177.308 175.900 -0.045 0.000 1.217 330 Y CA 1.128 59.216 58.100 -0.020 0.000 1.506 330 Y CB 0.549 38.980 38.460 -0.047 0.000 1.268 330 Y HN 0.245 nan 8.280 nan 0.000 0.561 331 T N 2.807 117.299 114.554 -0.103 0.000 2.906 331 T HA 0.118 4.472 4.350 0.007 0.000 0.320 331 T C 0.724 175.479 174.700 0.090 0.000 1.088 331 T CA 0.539 62.625 62.100 -0.024 0.000 1.120 331 T CB 0.102 68.913 68.868 -0.095 0.000 1.000 331 T HN 0.797 nan 8.240 nan 0.000 0.550 332 S N 2.231 117.954 115.700 0.039 0.000 3.009 332 S HA 0.228 4.702 4.470 0.007 0.000 0.254 332 S C 1.325 175.975 174.600 0.084 0.000 1.004 332 S CA -0.404 57.823 58.200 0.045 0.000 1.119 332 S CB 0.021 63.200 63.200 -0.035 0.000 1.075 332 S HN 0.817 nan 8.310 nan 0.000 0.618 333 K N 2.245 122.680 120.400 0.057 0.000 2.074 333 K HA -0.180 4.144 4.320 0.007 0.000 0.209 333 K C 1.344 177.979 176.600 0.059 0.000 1.048 333 K CA 2.112 58.429 56.287 0.050 0.000 0.926 333 K CB -0.255 32.266 32.500 0.036 0.000 0.713 333 K HN 0.360 nan 8.250 nan 0.000 0.444 334 N N -0.067 118.677 118.700 0.073 0.000 2.135 334 N HA -0.101 4.643 4.740 0.007 0.000 0.186 334 N C 1.428 176.967 175.510 0.049 0.000 1.027 334 N CA 1.084 54.173 53.050 0.064 0.000 0.849 334 N CB -0.356 38.175 38.487 0.074 0.000 1.002 334 N HN 0.185 nan 8.380 nan 0.000 0.425 335 F N 1.849 121.742 119.950 -0.095 0.000 2.126 335 F HA -0.156 4.375 4.527 0.007 0.000 0.299 335 F C 1.343 177.087 175.800 -0.094 0.000 1.096 335 F CA 1.375 59.277 58.000 -0.164 0.000 1.255 335 F CB -0.084 38.770 39.000 -0.243 0.000 0.997 335 F HN -0.020 nan 8.300 nan 0.000 0.479 336 D N 0.016 120.454 120.400 0.064 0.000 2.350 336 D HA -0.120 4.524 4.640 0.007 0.000 0.216 336 D C 2.124 178.384 176.300 -0.066 0.000 0.968 336 D CA 0.853 54.854 54.000 0.002 0.000 0.894 336 D CB -0.196 40.648 40.800 0.073 0.000 0.909 336 D HN 0.384 nan 8.370 nan 0.000 0.520 337 M N 0.025 119.586 119.600 -0.065 0.000 2.506 337 M HA 0.067 4.551 4.480 0.007 0.000 0.260 337 M C 0.895 177.152 176.300 -0.072 0.000 1.104 337 M CA 0.291 55.562 55.300 -0.047 0.000 1.112 337 M CB -0.225 32.367 32.600 -0.013 0.000 1.401 337 M HN -0.075 nan 8.290 nan 0.000 0.473 338 L N 1.208 122.343 121.223 -0.146 0.000 2.473 338 L HA 0.009 4.353 4.340 0.007 0.000 0.268 338 L C 0.553 177.363 176.870 -0.100 0.000 1.215 338 L CA -0.174 54.590 54.840 -0.126 0.000 0.823 338 L CB 0.008 41.930 42.059 -0.228 0.000 1.099 338 L HN 0.072 nan 8.230 nan 0.000 0.483 339 D N 0.485 120.857 120.400 -0.046 0.000 2.423 339 D HA -0.045 4.599 4.640 0.007 0.000 0.238 339 D C 1.046 177.327 176.300 -0.031 0.000 1.142 339 D CA 0.206 54.189 54.000 -0.028 0.000 0.884 339 D CB 0.844 41.638 40.800 -0.009 0.000 1.199 339 D HN 0.518 nan 8.370 nan 0.000 0.438 340 E N 1.247 121.438 120.200 -0.015 0.000 2.147 340 E HA -0.312 4.042 4.350 0.007 0.000 0.199 340 E C 1.451 178.062 176.600 0.019 0.000 1.005 340 E CA 1.429 57.830 56.400 0.002 0.000 0.810 340 E CB 0.087 29.795 29.700 0.014 0.000 0.736 340 E HN 0.699 nan 8.360 nan 0.000 0.460 341 E N 0.244 120.455 120.200 0.018 0.000 2.106 341 E HA -0.162 4.192 4.350 0.007 0.000 0.192 341 E C 1.970 178.600 176.600 0.050 0.000 0.984 341 E CA 1.171 57.588 56.400 0.028 0.000 0.806 341 E CB 0.208 29.919 29.700 0.018 0.000 0.750 341 E HN 0.073 nan 8.360 nan 0.000 0.458 342 V N 1.247 121.196 119.914 0.058 0.000 2.453 342 V HA -0.214 3.910 4.120 0.007 0.000 0.247 342 V C 2.382 178.596 176.094 0.200 0.000 1.048 342 V CA 1.777 64.154 62.300 0.129 0.000 1.049 342 V CB -0.585 31.333 31.823 0.158 0.000 0.672 342 V HN 0.306 nan 8.190 nan 0.000 0.457 343 Q N -0.015 119.817 119.800 0.054 0.000 2.152 343 Q HA -0.253 4.091 4.340 0.007 0.000 0.206 343 Q C 2.445 178.628 176.000 0.305 0.000 0.985 343 Q CA 1.758 57.618 55.803 0.095 0.000 0.863 343 Q CB -0.225 28.506 28.738 -0.011 0.000 0.904 343 Q HN 0.587 nan 8.270 nan 0.000 0.422 344 R N -0.358 120.237 120.500 0.157 0.000 2.119 344 R HA 0.023 4.367 4.340 0.007 0.000 0.222 344 R C 2.529 178.865 176.300 0.060 0.000 1.088 344 R CA 0.761 56.911 56.100 0.084 0.000 0.984 344 R CB -0.005 30.322 30.300 0.045 0.000 0.884 344 R HN 0.041 nan 8.270 nan 0.000 0.447 345 S N 0.488 116.233 115.700 0.075 0.000 2.365 345 S HA -0.166 4.308 4.470 0.007 0.000 0.225 345 S C 1.486 176.082 174.600 -0.007 0.000 1.039 345 S CA 1.495 59.701 58.200 0.011 0.000 1.033 345 S CB -0.220 62.965 63.200 -0.025 0.000 0.887 345 S HN 0.191 nan 8.310 nan 0.000 0.447 346 F N 1.323 121.310 119.950 0.063 0.000 2.113 346 F HA -0.022 4.509 4.527 0.006 0.000 0.297 346 F C 2.545 178.359 175.800 0.023 0.000 1.103 346 F CA 1.331 59.378 58.000 0.078 0.000 1.248 346 F CB -0.452 38.651 39.000 0.172 0.000 0.999 346 F HN 0.217 nan 8.300 nan 0.000 0.475 347 E N -0.250 119.957 120.200 0.012 0.000 2.097 347 E HA -0.275 4.079 4.350 0.007 0.000 0.196 347 E C 2.385 178.832 176.600 -0.255 0.000 1.000 347 E CA 1.538 57.612 56.400 -0.544 0.000 0.804 347 E CB -0.210 29.066 29.700 -0.707 0.000 0.740 347 E HN 0.309 nan 8.360 nan 0.000 0.454 348 S N -0.201 115.435 115.700 -0.107 0.000 2.355 348 S HA -0.094 4.380 4.470 0.007 0.000 0.222 348 S C 2.118 176.694 174.600 -0.039 0.000 1.031 348 S CA 1.210 59.368 58.200 -0.069 0.000 0.993 348 S CB -0.241 62.934 63.200 -0.041 0.000 0.859 348 S HN 0.387 nan 8.310 nan 0.000 0.453 349 A N 1.276 124.100 122.820 0.007 0.000 1.978 349 A HA 0.111 4.435 4.320 0.007 0.000 0.220 349 A C 2.170 179.749 177.584 -0.009 0.000 1.170 349 A CA 1.380 53.430 52.037 0.021 0.000 0.636 349 A CB -0.728 18.339 19.000 0.112 0.000 0.810 349 A HN 0.607 nan 8.150 nan 0.000 0.448 350 L N -0.869 120.368 121.223 0.023 0.000 2.492 350 L HA -0.008 4.336 4.340 0.007 0.000 0.223 350 L C 2.516 179.347 176.870 -0.066 0.000 1.132 350 L CA 0.528 55.355 54.840 -0.022 0.000 0.850 350 L CB -0.109 41.974 42.059 0.039 0.000 0.966 350 L HN 0.293 nan 8.230 nan 0.000 0.454 351 S N -0.212 115.443 115.700 -0.074 0.000 2.371 351 S HA -0.115 4.359 4.470 0.007 0.000 0.224 351 S C 1.977 176.544 174.600 -0.054 0.000 1.029 351 S CA 1.519 59.676 58.200 -0.071 0.000 0.978 351 S CB 0.006 63.161 63.200 -0.074 0.000 0.833 351 S HN 0.571 nan 8.310 nan 0.000 0.466 352 S N 0.403 116.071 115.700 -0.053 0.000 2.631 352 S HA 0.227 4.701 4.470 0.007 0.000 0.217 352 S C 0.160 174.731 174.600 -0.048 0.000 0.958 352 S CA -0.105 58.068 58.200 -0.045 0.000 0.920 352 S CB 0.012 63.186 63.200 -0.043 0.000 0.776 352 S HN 0.051 nan 8.310 nan 0.000 0.517 353 K N 1.870 122.236 120.400 -0.056 0.000 2.293 353 K HA 0.493 4.817 4.320 0.007 0.000 0.267 353 K C 0.237 176.814 176.600 -0.039 0.000 1.010 353 K CA -0.220 56.032 56.287 -0.060 0.000 0.875 353 K CB 1.747 34.192 32.500 -0.092 0.000 1.106 353 K HN 0.150 nan 8.250 nan 0.000 0.450 354 S N 1.162 116.845 115.700 -0.028 0.000 2.327 354 S HA -0.063 4.411 4.470 0.007 0.000 0.213 354 S C 0.689 175.292 174.600 0.003 0.000 1.032 354 S CA 0.626 58.819 58.200 -0.012 0.000 0.960 354 S CB -0.079 63.114 63.200 -0.013 0.000 0.900 354 S HN 0.781 nan 8.310 nan 0.000 0.469 355 D N 0.620 121.014 120.400 -0.009 0.000 2.326 355 D HA 0.258 4.902 4.640 0.007 0.000 0.251 355 D C 0.386 176.671 176.300 -0.023 0.000 1.023 355 D CA -0.636 53.359 54.000 -0.008 0.000 0.966 355 D CB 1.563 42.353 40.800 -0.018 0.000 1.156 355 D HN -0.027 nan 8.370 nan 0.000 0.494 356 K N 0.037 120.403 120.400 -0.055 0.000 2.211 356 K HA -0.069 4.255 4.320 0.007 0.000 0.203 356 K C 1.606 178.154 176.600 -0.086 0.000 1.050 356 K CA 0.650 56.863 56.287 -0.122 0.000 0.945 356 K CB 0.039 32.370 32.500 -0.282 0.000 0.732 356 K HN 0.304 nan 8.250 nan 0.000 0.451 357 S N 0.969 116.638 115.700 -0.052 0.000 2.603 357 S HA -0.027 4.447 4.470 0.007 0.000 0.229 357 S C 0.768 175.339 174.600 -0.048 0.000 0.972 357 S CA 0.610 58.792 58.200 -0.031 0.000 0.935 357 S CB 0.003 63.193 63.200 -0.016 0.000 0.769 357 S HN 0.370 nan 8.310 nan 0.000 0.536 358 E N 0.119 120.275 120.200 -0.074 0.000 2.472 358 E HA 0.141 4.495 4.350 0.007 0.000 0.196 358 E C 0.927 177.431 176.600 -0.160 0.000 1.033 358 E CA 0.152 56.495 56.400 -0.095 0.000 0.886 358 E CB 0.252 29.902 29.700 -0.083 0.000 0.944 358 E HN 0.392 nan 8.360 nan 0.000 0.492 359 I N -0.144 120.305 120.570 -0.202 0.000 3.132 359 I HA 0.088 4.262 4.170 0.007 0.000 0.255 359 I C 0.701 176.583 176.117 -0.392 0.000 1.118 359 I CA 0.531 61.612 61.300 -0.365 0.000 1.463 359 I CB -0.583 37.155 38.000 -0.437 0.000 1.356 359 I HN -0.093 nan 8.210 nan 0.000 0.463 360 F N 1.387 121.249 119.950 -0.148 0.000 2.377 360 F HA 0.423 4.954 4.527 0.006 0.000 0.328 360 F C 0.267 175.975 175.800 -0.154 0.000 1.094 360 F CA -0.991 56.897 58.000 -0.187 0.000 1.093 360 F CB 0.642 39.479 39.000 -0.271 0.000 1.214 360 F HN -0.197 nan 8.300 nan 0.000 0.518 361 L N 6.060 127.336 121.223 0.089 0.000 2.257 361 L HA 0.528 4.872 4.340 0.007 0.000 0.290 361 L C -2.387 174.483 176.870 0.001 0.000 1.044 361 L CA -2.003 52.853 54.840 0.027 0.000 0.810 361 L CB 0.404 42.483 42.059 0.033 0.000 1.193 361 L HN 0.252 nan 8.230 nan 0.000 0.425 362 P HA 0.068 nan 4.420 nan 0.000 0.269 362 P C 0.831 178.142 177.300 0.019 0.000 1.215 362 P CA -0.125 62.978 63.100 0.006 0.000 0.780 362 P CB 0.878 32.596 31.700 0.030 0.000 0.898 363 L N -0.147 121.060 121.223 -0.026 0.000 2.056 363 L HA -0.118 4.226 4.340 0.007 0.000 0.207 363 L C 1.146 178.073 176.870 0.094 0.000 1.078 363 L CA 1.250 56.073 54.840 -0.029 0.000 0.749 363 L CB -0.654 41.209 42.059 -0.327 0.000 0.901 363 L HN 0.457 nan 8.230 nan 0.000 0.433 364 D N -0.188 120.327 120.400 0.192 0.000 3.245 364 D HA -0.233 4.411 4.640 0.007 0.000 0.196 364 D C -0.128 176.320 176.300 0.247 0.000 1.370 364 D CA 1.622 55.755 54.000 0.222 0.000 1.087 364 D CB -0.481 40.388 40.800 0.114 0.000 0.612 364 D HN 0.178 nan 8.370 nan 0.000 0.704 365 D N 1.094 121.573 120.400 0.132 0.000 2.325 365 D HA 0.394 5.038 4.640 0.007 0.000 0.251 365 D C -0.009 176.339 176.300 0.079 0.000 1.196 365 D CA 0.192 54.247 54.000 0.092 0.000 0.866 365 D CB 0.222 41.050 40.800 0.047 0.000 1.101 365 D HN 0.165 nan 8.370 nan 0.000 0.476 366 I N 2.504 123.124 120.570 0.084 0.000 2.354 366 I HA 0.210 4.384 4.170 0.007 0.000 0.292 366 I C 0.555 176.676 176.117 0.007 0.000 0.989 366 I CA -0.654 60.663 61.300 0.029 0.000 1.188 366 I CB 1.357 39.360 38.000 0.005 0.000 1.342 366 I HN -0.110 nan 8.210 nan 0.000 0.457 367 K N 4.971 125.366 120.400 -0.009 0.000 2.164 367 K HA 0.788 5.112 4.320 0.007 0.000 0.258 367 K C -1.256 175.335 176.600 -0.014 0.000 0.951 367 K CA -0.688 55.596 56.287 -0.006 0.000 0.844 367 K CB 2.838 35.336 32.500 -0.003 0.000 1.099 367 K HN 0.303 nan 8.250 nan 0.000 0.435 368 V N 0.832 120.745 119.914 -0.001 0.000 3.178 368 V HA 0.330 4.454 4.120 0.007 0.000 0.302 368 V C -1.332 174.776 176.094 0.023 0.000 1.262 368 V CA -0.579 61.727 62.300 0.008 0.000 1.030 368 V CB 2.449 34.278 31.823 0.010 0.000 1.074 368 V HN 0.851 nan 8.190 nan 0.000 0.438 369 S N 4.375 120.097 115.700 0.036 0.000 2.541 369 S HA 0.573 5.047 4.470 0.007 0.000 0.283 369 S C -1.884 172.754 174.600 0.063 0.000 1.196 369 S CA -1.235 56.990 58.200 0.042 0.000 1.062 369 S CB 1.714 64.936 63.200 0.037 0.000 1.009 369 S HN 0.664 nan 8.310 nan 0.000 0.502 370 P HA -0.040 nan 4.420 nan 0.000 0.224 370 P C 0.783 178.142 177.300 0.099 0.000 1.142 370 P CA 0.562 63.708 63.100 0.076 0.000 0.778 370 P CB 0.102 31.843 31.700 0.068 0.000 0.764 371 L N -1.034 120.234 121.223 0.076 0.000 2.558 371 L HA 0.110 4.454 4.340 0.007 0.000 0.225 371 L C 1.212 178.171 176.870 0.148 0.000 1.128 371 L CA 0.682 55.558 54.840 0.059 0.000 0.868 371 L CB -0.929 41.114 42.059 -0.025 0.000 1.006 371 L HN 0.131 nan 8.230 nan 0.000 0.454 372 E N -1.900 118.410 120.200 0.183 0.000 2.359 372 E HA 0.592 4.946 4.350 0.007 0.000 0.266 372 E C -1.304 175.447 176.600 0.252 0.000 0.920 372 E CA -0.865 55.708 56.400 0.288 0.000 0.788 372 E CB 2.347 32.259 29.700 0.353 0.000 1.279 372 E HN -0.231 nan 8.360 nan 0.000 0.438 373 V N 2.113 122.233 119.914 0.345 0.000 2.407 373 V HA 0.286 4.410 4.120 0.007 0.000 0.291 373 V C -0.192 176.136 176.094 0.390 0.000 1.018 373 V CA -1.074 61.415 62.300 0.316 0.000 0.842 373 V CB 1.354 33.366 31.823 0.315 0.000 0.996 373 V HN 0.566 nan 8.190 nan 0.000 0.426 374 K N 4.361 124.924 120.400 0.270 0.000 2.237 374 K HA 0.599 4.923 4.320 0.007 0.000 0.270 374 K C -0.629 176.153 176.600 0.303 0.000 1.015 374 K CA -0.199 56.247 56.287 0.266 0.000 0.949 374 K CB 2.223 34.792 32.500 0.115 0.000 0.976 374 K HN 0.641 nan 8.250 nan 0.000 0.472 375 I N 0.251 121.023 120.570 0.337 0.000 2.722 375 I HA 0.291 4.465 4.170 0.007 0.000 0.295 375 I C -0.820 175.459 176.117 0.269 0.000 1.161 375 I CA -0.673 60.760 61.300 0.222 0.000 1.032 375 I CB 2.034 40.072 38.000 0.063 0.000 1.244 375 I HN 0.720 nan 8.210 nan 0.000 0.421 376 A N 5.531 128.433 122.820 0.136 0.000 2.406 376 A HA 0.521 4.845 4.320 0.007 0.000 0.243 376 A C -1.217 176.384 177.584 0.028 0.000 1.082 376 A CA 0.380 52.484 52.037 0.111 0.000 0.786 376 A CB 0.089 19.046 19.000 -0.071 0.000 1.029 376 A HN 0.523 nan 8.150 nan 0.000 0.495 377 F N -0.182 119.801 119.950 0.055 0.000 2.520 377 F HA 0.606 5.137 4.527 0.007 0.000 0.322 377 F C 0.469 176.292 175.800 0.039 0.000 1.103 377 F CA 0.052 58.087 58.000 0.059 0.000 0.926 377 F CB 2.306 41.352 39.000 0.076 0.000 1.154 377 F HN 0.701 nan 8.300 nan 0.000 0.453 378 A N 2.926 125.844 122.820 0.164 0.000 2.359 378 A HA 0.580 4.904 4.320 0.007 0.000 0.303 378 A C -0.358 177.304 177.584 0.130 0.000 1.066 378 A CA -0.767 51.342 52.037 0.121 0.000 0.730 378 A CB 0.638 19.668 19.000 0.050 0.000 1.211 378 A HN 0.806 nan 8.150 nan 0.000 0.439 379 N N 2.527 121.305 118.700 0.130 0.000 2.738 379 N HA -0.182 4.562 4.740 0.007 0.000 0.249 379 N C 0.095 175.695 175.510 0.150 0.000 1.047 379 N CA 1.277 54.398 53.050 0.118 0.000 0.707 379 N CB -0.880 37.660 38.487 0.088 0.000 0.937 379 N HN 0.882 nan 8.380 nan 0.000 0.545 380 N N -3.132 115.694 118.700 0.209 0.000 2.863 380 N HA -0.185 4.559 4.740 0.007 0.000 0.245 380 N C -0.864 174.851 175.510 0.343 0.000 1.001 380 N CA 1.543 54.745 53.050 0.253 0.000 0.901 380 N CB -1.074 37.505 38.487 0.154 0.000 1.124 380 N HN 0.459 nan 8.380 nan 0.000 0.582 381 S N -0.035 115.832 115.700 0.279 0.000 2.526 381 S HA 0.589 5.063 4.470 0.007 0.000 0.293 381 S C 0.589 175.083 174.600 -0.176 0.000 1.092 381 S CA -0.673 57.589 58.200 0.102 0.000 0.980 381 S CB 3.079 66.312 63.200 0.056 0.000 1.048 381 S HN 0.291 nan 8.310 nan 0.000 0.483 382 V N 1.777 121.402 119.914 -0.481 0.000 2.872 382 V HA 0.557 4.681 4.120 0.007 0.000 0.307 382 V C -0.061 175.852 176.094 -0.301 0.000 1.072 382 V CA -0.044 61.849 62.300 -0.678 0.000 1.148 382 V CB 0.209 31.734 31.823 -0.497 0.000 0.954 382 V HN 0.858 nan 8.190 nan 0.000 0.490 383 I N 3.425 123.831 120.570 -0.273 0.000 2.644 383 I HA 0.463 4.637 4.170 0.007 0.000 0.291 383 I C 0.171 176.174 176.117 -0.191 0.000 1.180 383 I CA -0.705 60.496 61.300 -0.164 0.000 1.040 383 I CB 2.118 40.064 38.000 -0.089 0.000 1.255 383 I HN 0.888 nan 8.210 nan 0.000 0.422 384 N N 6.462 125.038 118.700 -0.206 0.000 2.346 384 N HA -0.070 4.674 4.740 0.007 0.000 0.225 384 N C 0.686 176.164 175.510 -0.053 0.000 1.144 384 N CA -0.213 52.664 53.050 -0.289 0.000 0.837 384 N CB 0.121 38.322 38.487 -0.478 0.000 1.069 384 N HN 0.833 nan 8.380 nan 0.000 0.487 385 Q N -1.020 118.769 119.800 -0.018 0.000 2.435 385 Q HA 0.228 4.572 4.340 0.007 0.000 0.207 385 Q C -0.089 175.914 176.000 0.004 0.000 0.956 385 Q CA 0.518 56.351 55.803 0.050 0.000 0.917 385 Q CB 0.188 28.925 28.738 -0.003 0.000 0.997 385 Q HN 0.299 nan 8.270 nan 0.000 0.497 386 A N 0.906 123.707 122.820 -0.032 0.000 2.517 386 A HA 0.697 5.021 4.320 0.007 0.000 0.297 386 A C -1.494 176.185 177.584 0.159 0.000 1.050 386 A CA -0.802 51.186 52.037 -0.082 0.000 0.694 386 A CB 1.354 20.016 19.000 -0.563 0.000 1.277 386 A HN 0.231 nan 8.150 nan 0.000 0.400 387 L N 1.834 123.250 121.223 0.321 0.000 2.424 387 L HA 0.702 5.046 4.340 0.007 0.000 0.258 387 L C -1.082 175.949 176.870 0.270 0.000 0.995 387 L CA -0.526 54.495 54.840 0.301 0.000 0.821 387 L CB 2.442 44.620 42.059 0.199 0.000 1.383 387 L HN 0.650 nan 8.230 nan 0.000 0.410 388 I N 1.017 121.690 120.570 0.171 0.000 2.533 388 I HA 0.611 4.785 4.170 0.007 0.000 0.290 388 I C -0.627 175.543 176.117 0.088 0.000 1.056 388 I CA -0.391 60.944 61.300 0.058 0.000 1.057 388 I CB 2.178 40.117 38.000 -0.102 0.000 1.240 388 I HN 0.510 nan 8.210 nan 0.000 0.423 389 S N 6.176 121.917 115.700 0.069 0.000 2.562 389 S HA 0.569 5.043 4.470 0.007 0.000 0.274 389 S C -0.825 173.807 174.600 0.053 0.000 1.160 389 S CA -0.628 57.619 58.200 0.079 0.000 0.933 389 S CB 1.068 64.326 63.200 0.097 0.000 1.100 389 S HN 0.508 nan 8.310 nan 0.000 0.468 390 L N 3.591 124.846 121.223 0.053 0.000 2.483 390 L HA 0.255 4.599 4.340 0.007 0.000 0.275 390 L C 0.951 177.851 176.870 0.050 0.000 1.220 390 L CA -0.164 54.702 54.840 0.044 0.000 0.833 390 L CB 0.254 42.340 42.059 0.045 0.000 1.102 390 L HN 0.679 nan 8.230 nan 0.000 0.490 391 K N 2.173 122.601 120.400 0.047 0.000 2.511 391 K HA -0.139 4.185 4.320 0.007 0.000 0.280 391 K C 0.476 177.104 176.600 0.047 0.000 1.008 391 K CA 0.466 56.783 56.287 0.051 0.000 1.050 391 K CB 0.113 32.642 32.500 0.048 0.000 0.889 391 K HN 0.705 nan 8.250 nan 0.000 0.484 392 D N 1.956 122.380 120.400 0.041 0.000 2.945 392 D HA -0.181 4.463 4.640 0.007 0.000 0.225 392 D C -0.566 175.760 176.300 0.043 0.000 1.158 392 D CA 1.310 55.329 54.000 0.032 0.000 0.805 392 D CB -1.118 39.702 40.800 0.034 0.000 1.098 392 D HN 0.588 nan 8.370 nan 0.000 0.426 393 S N -1.312 114.418 115.700 0.050 0.000 2.573 393 S HA 0.103 4.577 4.470 0.007 0.000 0.277 393 S C 1.263 175.906 174.600 0.072 0.000 1.346 393 S CA 0.029 58.276 58.200 0.077 0.000 1.034 393 S CB 0.805 64.055 63.200 0.083 0.000 0.879 393 S HN 0.286 nan 8.310 nan 0.000 0.528 394 Y N 1.441 121.736 120.300 -0.008 0.000 2.224 394 Y HA -0.147 4.407 4.550 0.006 0.000 0.289 394 Y C 2.651 178.519 175.900 -0.053 0.000 1.146 394 Y CA 1.827 59.908 58.100 -0.032 0.000 1.182 394 Y CB -0.662 37.759 38.460 -0.064 0.000 0.983 394 Y HN 0.871 nan 8.280 nan 0.000 0.524 395 C N -0.262 119.074 119.300 0.059 0.000 2.467 395 C HA -0.071 4.393 4.460 0.007 0.000 0.279 395 C C 3.116 178.051 174.990 -0.092 0.000 1.347 395 C CA 1.296 60.307 59.018 -0.011 0.000 1.748 395 C CB -1.667 26.136 27.740 0.105 0.000 1.977 395 C HN 0.797 nan 8.230 nan 0.000 0.501 396 S N 0.559 116.228 115.700 -0.052 0.000 2.383 396 S HA -0.206 4.268 4.470 0.007 0.000 0.229 396 S C 1.434 175.943 174.600 -0.153 0.000 1.030 396 S CA 2.153 60.308 58.200 -0.075 0.000 1.002 396 S CB -0.581 62.607 63.200 -0.019 0.000 0.829 396 S HN 0.633 nan 8.310 nan 0.000 0.467 397 D N 1.676 121.958 120.400 -0.197 0.000 2.144 397 D HA 0.033 4.677 4.640 0.007 0.000 0.200 397 D C 2.048 178.179 176.300 -0.281 0.000 0.978 397 D CA 1.009 54.861 54.000 -0.247 0.000 0.833 397 D CB -0.383 40.230 40.800 -0.312 0.000 0.961 397 D HN 0.410 nan 8.370 nan 0.000 0.470 398 L N 0.472 121.497 121.223 -0.330 0.000 2.042 398 L HA -0.172 4.172 4.340 0.007 0.000 0.210 398 L C 2.573 179.272 176.870 -0.286 0.000 1.076 398 L CA 0.757 55.429 54.840 -0.281 0.000 0.749 398 L CB -0.498 41.416 42.059 -0.241 0.000 0.893 398 L HN -0.047 nan 8.230 nan 0.000 0.432 399 V N 0.104 119.820 119.914 -0.330 0.000 2.307 399 V HA -0.284 3.840 4.120 0.007 0.000 0.245 399 V C 2.321 178.220 176.094 -0.326 0.000 1.045 399 V CA 1.846 63.883 62.300 -0.439 0.000 1.024 399 V CB -0.340 31.122 31.823 -0.602 0.000 0.651 399 V HN 0.301 nan 8.190 nan 0.000 0.449 400 I N 0.591 121.014 120.570 -0.246 0.000 2.208 400 I HA -0.237 3.937 4.170 0.007 0.000 0.245 400 I C 2.380 178.402 176.117 -0.159 0.000 1.097 400 I CA 1.476 62.667 61.300 -0.182 0.000 1.363 400 I CB -0.519 37.388 38.000 -0.156 0.000 1.051 400 I HN 0.348 nan 8.210 nan 0.000 0.413 401 N N 0.401 118.999 118.700 -0.170 0.000 2.166 401 N HA -0.182 4.562 4.740 0.007 0.000 0.186 401 N C 1.855 177.283 175.510 -0.136 0.000 1.019 401 N CA 1.045 54.010 53.050 -0.141 0.000 0.856 401 N CB -0.280 38.120 38.487 -0.145 0.000 0.993 401 N HN 0.383 nan 8.380 nan 0.000 0.426 402 Q N 0.554 120.251 119.800 -0.173 0.000 2.050 402 Q HA -0.020 4.324 4.340 0.007 0.000 0.202 402 Q C 2.311 178.238 176.000 -0.122 0.000 0.980 402 Q CA 0.775 56.471 55.803 -0.178 0.000 0.840 402 Q CB -0.300 28.294 28.738 -0.240 0.000 0.898 402 Q HN 0.454 nan 8.270 nan 0.000 0.424 403 I N 0.789 121.300 120.570 -0.098 0.000 2.163 403 I HA -0.318 3.856 4.170 0.007 0.000 0.243 403 I C 2.315 178.506 176.117 0.122 0.000 1.085 403 I CA 1.384 62.706 61.300 0.036 0.000 1.347 403 I CB -0.173 37.832 38.000 0.009 0.000 1.044 403 I HN 0.149 nan 8.210 nan 0.000 0.408 404 K N 0.337 120.745 120.400 0.014 0.000 2.057 404 K HA -0.123 4.201 4.320 0.007 0.000 0.206 404 K C 1.899 178.515 176.600 0.027 0.000 1.050 404 K CA 1.247 57.545 56.287 0.018 0.000 0.935 404 K CB -0.179 32.295 32.500 -0.043 0.000 0.715 404 K HN 0.281 nan 8.250 nan 0.000 0.439 405 N N 0.914 119.595 118.700 -0.031 0.000 2.216 405 N HA -0.085 4.659 4.740 0.007 0.000 0.183 405 N C 1.708 177.172 175.510 -0.076 0.000 1.017 405 N CA 1.055 54.067 53.050 -0.064 0.000 0.861 405 N CB -0.053 38.368 38.487 -0.111 0.000 0.986 405 N HN 0.160 nan 8.380 nan 0.000 0.428 406 R N -0.234 120.212 120.500 -0.090 0.000 2.070 406 R HA -0.064 4.280 4.340 0.007 0.000 0.233 406 R C 1.993 178.339 176.300 0.075 0.000 1.137 406 R CA 1.192 57.251 56.100 -0.068 0.000 0.945 406 R CB -0.452 29.817 30.300 -0.053 0.000 0.845 406 R HN 0.265 nan 8.270 nan 0.000 0.430 407 Y N 1.167 121.486 120.300 0.032 0.000 2.224 407 Y HA -0.212 4.342 4.550 0.007 0.000 0.289 407 Y C 2.455 178.348 175.900 -0.013 0.000 1.146 407 Y CA 1.412 59.510 58.100 -0.003 0.000 1.182 407 Y CB -0.092 38.353 38.460 -0.026 0.000 0.983 407 Y HN 0.013 nan 8.280 nan 0.000 0.524 408 K N 0.567 121.047 120.400 0.134 0.000 2.020 408 K HA -0.232 4.092 4.320 0.007 0.000 0.212 408 K C 1.910 178.546 176.600 0.060 0.000 1.050 408 K CA 2.060 58.388 56.287 0.069 0.000 0.929 408 K CB -0.488 32.030 32.500 0.029 0.000 0.714 408 K HN 0.307 nan 8.250 nan 0.000 0.443 409 I N 1.047 121.658 120.570 0.069 0.000 2.226 409 I HA -0.298 3.876 4.170 0.007 0.000 0.245 409 I C 2.395 178.580 176.117 0.113 0.000 1.100 409 I CA 0.622 61.981 61.300 0.098 0.000 1.374 409 I CB -0.244 37.854 38.000 0.163 0.000 1.057 409 I HN 0.238 nan 8.210 nan 0.000 0.413 410 L N 1.133 122.404 121.223 0.079 0.000 1.970 410 L HA -0.252 4.092 4.340 0.007 0.000 0.212 410 L C 2.193 179.053 176.870 -0.016 0.000 1.071 410 L CA 2.058 56.891 54.840 -0.012 0.000 0.751 410 L CB -0.904 40.980 42.059 -0.292 0.000 0.889 410 L HN 0.214 nan 8.230 nan 0.000 0.432 411 N N -0.071 118.620 118.700 -0.014 0.000 2.142 411 N HA -0.170 4.574 4.740 0.007 0.000 0.186 411 N C 1.535 177.052 175.510 0.012 0.000 1.023 411 N CA 1.561 54.604 53.050 -0.012 0.000 0.852 411 N CB -0.565 37.938 38.487 0.028 0.000 0.998 411 N HN 0.437 nan 8.380 nan 0.000 0.424 412 D N 0.474 120.895 120.400 0.037 0.000 2.218 412 D HA -0.074 4.570 4.640 0.007 0.000 0.204 412 D C 1.179 177.514 176.300 0.059 0.000 0.976 412 D CA 0.966 54.989 54.000 0.038 0.000 0.853 412 D CB -0.267 40.555 40.800 0.036 0.000 0.939 412 D HN 0.366 nan 8.370 nan 0.000 0.481 413 N N -0.741 118.024 118.700 0.109 0.000 2.432 413 N HA 0.037 4.781 4.740 0.007 0.000 0.174 413 N C 1.399 177.044 175.510 0.225 0.000 1.037 413 N CA -0.037 53.126 53.050 0.188 0.000 0.892 413 N CB 0.223 38.854 38.487 0.239 0.000 1.049 413 N HN -0.004 nan 8.380 nan 0.000 0.442 414 L N 0.979 122.230 121.223 0.047 0.000 2.162 414 L HA 0.149 4.493 4.340 0.007 0.000 0.205 414 L C 1.180 177.965 176.870 -0.142 0.000 1.086 414 L CA 1.574 56.223 54.840 -0.317 0.000 0.778 414 L CB -0.588 41.051 42.059 -0.700 0.000 0.928 414 L HN 0.146 nan 8.230 nan 0.000 0.446 415 N N 0.243 118.906 118.700 -0.061 0.000 2.069 415 N HA -0.141 4.603 4.740 0.007 0.000 0.191 415 N C -1.094 174.415 175.510 -0.001 0.000 1.031 415 N CA 1.527 54.563 53.050 -0.023 0.000 0.852 415 N CB -1.012 37.470 38.487 -0.009 0.000 1.018 415 N HN 0.363 nan 8.380 nan 0.000 0.423 416 P HA -0.041 nan 4.420 nan 0.000 0.218 416 P C 0.923 178.238 177.300 0.026 0.000 1.148 416 P CA 1.349 64.462 63.100 0.021 0.000 0.822 416 P CB 0.065 31.782 31.700 0.029 0.000 0.784 417 S N -0.135 115.583 115.700 0.031 0.000 2.383 417 S HA -0.060 4.414 4.470 0.007 0.000 0.227 417 S C 2.035 176.645 174.600 0.017 0.000 1.026 417 S CA 0.859 59.078 58.200 0.032 0.000 0.981 417 S CB -0.986 62.255 63.200 0.069 0.000 0.818 417 S HN 0.126 nan 8.310 nan 0.000 0.472 418 I N 2.029 122.609 120.570 0.016 0.000 2.226 418 I HA -0.233 3.942 4.170 0.007 0.000 0.245 418 I C 2.116 178.281 176.117 0.080 0.000 1.100 418 I CA 1.199 62.547 61.300 0.081 0.000 1.374 418 I CB -0.479 37.571 38.000 0.083 0.000 1.057 418 I HN 0.281 nan 8.210 nan 0.000 0.413 419 N N 0.449 119.176 118.700 0.045 0.000 2.166 419 N HA -0.157 4.587 4.740 0.007 0.000 0.186 419 N C 0.155 175.688 175.510 0.037 0.000 1.019 419 N CA 0.790 53.862 53.050 0.037 0.000 0.856 419 N CB 0.051 38.551 38.487 0.021 0.000 0.993 419 N HN 0.460 nan 8.380 nan 0.000 0.426 420 E N -0.173 120.047 120.200 0.033 0.000 2.042 420 E HA 0.514 4.868 4.350 0.007 0.000 0.260 420 E C -0.545 176.072 176.600 0.028 0.000 0.975 420 E CA -0.858 55.559 56.400 0.027 0.000 0.799 420 E CB 1.015 30.726 29.700 0.018 0.000 1.131 420 E HN 0.114 nan 8.360 nan 0.000 0.423 421 G N 1.198 110.023 108.800 0.042 0.000 2.139 421 G HA2 -0.001 3.963 3.960 0.007 0.000 0.315 421 G HA3 -0.001 3.963 3.960 0.007 0.000 0.315 421 G C -0.007 174.939 174.900 0.077 0.000 1.599 421 G CA -0.623 44.501 45.100 0.040 0.000 0.960 421 G HN 0.211 nan 8.290 nan 0.000 0.615 422 T N 0.363 114.953 114.554 0.061 0.000 3.072 422 T HA 0.191 4.545 4.350 0.007 0.000 0.266 422 T C 0.644 175.416 174.700 0.120 0.000 1.127 422 T CA 2.004 64.152 62.100 0.080 0.000 1.107 422 T CB -0.393 68.507 68.868 0.055 0.000 0.910 422 T HN 0.945 nan 8.240 nan 0.000 0.513 423 D N -2.013 118.461 120.400 0.123 0.000 2.769 423 D HA 0.095 4.739 4.640 0.007 0.000 0.309 423 D C 0.284 176.596 176.300 0.019 0.000 1.315 423 D CA -0.807 53.293 54.000 0.166 0.000 0.780 423 D CB -0.426 40.449 40.800 0.125 0.000 1.312 423 D HN -0.100 nan 8.370 nan 0.000 0.437 424 F N 1.303 121.147 119.950 -0.177 0.000 2.069 424 F HA -0.140 4.391 4.527 0.006 0.000 0.298 424 F C 1.669 177.282 175.800 -0.311 0.000 1.113 424 F CA 2.068 59.751 58.000 -0.528 0.000 1.214 424 F CB -0.549 38.286 39.000 -0.274 0.000 0.978 424 F HN 0.290 nan 8.300 nan 0.000 0.474 425 N N -0.027 118.529 118.700 -0.240 0.000 2.120 425 N HA -0.174 4.570 4.740 0.007 0.000 0.188 425 N C 1.993 177.346 175.510 -0.261 0.000 1.024 425 N CA 2.394 55.270 53.050 -0.291 0.000 0.852 425 N CB -1.097 37.344 38.487 -0.076 0.000 1.003 425 N HN 0.550 nan 8.380 nan 0.000 0.424 426 T N -2.136 112.320 114.554 -0.164 0.000 2.821 426 T HA -0.048 4.306 4.350 0.007 0.000 0.267 426 T C 1.952 176.568 174.700 -0.140 0.000 1.046 426 T CA 1.548 63.579 62.100 -0.115 0.000 1.139 426 T CB -0.779 68.059 68.868 -0.050 0.000 0.871 426 T HN 0.065 nan 8.240 nan 0.000 0.454 427 T N 2.381 116.810 114.554 -0.210 0.000 2.737 427 T HA 0.029 4.383 4.350 0.007 0.000 0.265 427 T C 2.071 176.651 174.700 -0.200 0.000 1.038 427 T CA 1.281 63.262 62.100 -0.199 0.000 1.144 427 T CB -0.323 68.367 68.868 -0.297 0.000 0.866 427 T HN 0.178 nan 8.240 nan 0.000 0.434 428 M N 1.224 120.593 119.600 -0.385 0.000 2.108 428 M HA -0.045 4.439 4.480 0.007 0.000 0.261 428 M C 2.200 178.420 176.300 -0.132 0.000 1.066 428 M CA 1.508 56.627 55.300 -0.301 0.000 1.107 428 M CB -0.841 31.402 32.600 -0.595 0.000 1.356 428 M HN 0.151 nan 8.290 nan 0.000 0.406 429 K N 0.178 120.486 120.400 -0.153 0.000 2.057 429 K HA -0.020 4.304 4.320 0.007 0.000 0.206 429 K C 2.067 178.632 176.600 -0.058 0.000 1.050 429 K CA 1.122 57.350 56.287 -0.099 0.000 0.935 429 K CB -0.530 31.914 32.500 -0.093 0.000 0.715 429 K HN 0.362 nan 8.250 nan 0.000 0.439 430 I N 0.551 121.098 120.570 -0.038 0.000 2.163 430 I HA -0.310 3.864 4.170 0.007 0.000 0.243 430 I C 2.386 178.535 176.117 0.054 0.000 1.085 430 I CA 1.223 62.524 61.300 0.001 0.000 1.347 430 I CB -0.308 37.696 38.000 0.006 0.000 1.044 430 I HN -0.008 nan 8.210 nan 0.000 0.408 431 F N 1.110 121.002 119.950 -0.097 0.000 2.075 431 F HA -0.274 4.257 4.527 0.007 0.000 0.297 431 F C 2.869 178.619 175.800 -0.083 0.000 1.113 431 F CA 1.847 59.796 58.000 -0.085 0.000 1.218 431 F CB -0.842 38.101 39.000 -0.095 0.000 0.984 431 F HN -0.008 nan 8.300 nan 0.000 0.472 432 S N -0.003 115.581 115.700 -0.193 0.000 2.365 432 S HA -0.231 4.243 4.470 0.007 0.000 0.225 432 S C 1.879 176.351 174.600 -0.214 0.000 1.039 432 S CA 1.937 59.968 58.200 -0.283 0.000 1.033 432 S CB -0.660 62.440 63.200 -0.167 0.000 0.887 432 S HN 0.497 nan 8.310 nan 0.000 0.447 433 D N 0.854 121.178 120.400 -0.127 0.000 2.117 433 D HA -0.061 4.583 4.640 0.007 0.000 0.197 433 D C 2.098 178.342 176.300 -0.094 0.000 0.987 433 D CA 1.050 54.994 54.000 -0.093 0.000 0.829 433 D CB -0.292 40.473 40.800 -0.059 0.000 0.961 433 D HN 0.476 nan 8.370 nan 0.000 0.460 434 K N 0.134 120.482 120.400 -0.087 0.000 2.103 434 K HA -0.069 4.255 4.320 0.007 0.000 0.207 434 K C 2.282 178.810 176.600 -0.120 0.000 1.048 434 K CA 0.603 56.849 56.287 -0.068 0.000 0.930 434 K CB -0.109 32.389 32.500 -0.003 0.000 0.716 434 K HN 0.174 nan 8.250 nan 0.000 0.444 435 L N 0.221 121.300 121.223 -0.239 0.000 2.056 435 L HA -0.147 4.197 4.340 0.007 0.000 0.207 435 L C 2.601 179.376 176.870 -0.159 0.000 1.078 435 L CA 0.978 55.663 54.840 -0.258 0.000 0.749 435 L CB -0.633 41.147 42.059 -0.465 0.000 0.901 435 L HN 0.194 nan 8.230 nan 0.000 0.433 436 A N 0.483 123.213 122.820 -0.149 0.000 1.908 436 A HA -0.261 4.063 4.320 0.007 0.000 0.218 436 A C 2.526 180.069 177.584 -0.068 0.000 1.181 436 A CA 2.257 54.235 52.037 -0.098 0.000 0.627 436 A CB -0.769 18.177 19.000 -0.090 0.000 0.818 436 A HN 0.539 nan 8.150 nan 0.000 0.445 437 S N -0.724 114.938 115.700 -0.064 0.000 2.447 437 S HA -0.017 4.457 4.470 0.007 0.000 0.233 437 S C 1.273 175.852 174.600 -0.034 0.000 1.006 437 S CA 1.292 59.466 58.200 -0.043 0.000 0.957 437 S CB -0.265 62.914 63.200 -0.036 0.000 0.773 437 S HN 0.376 nan 8.310 nan 0.000 0.507 438 I N 2.383 122.931 120.570 -0.037 0.000 3.976 438 I HA 0.227 4.401 4.170 0.007 0.000 0.337 438 I C 0.650 176.756 176.117 -0.019 0.000 1.359 438 I CA -0.069 61.217 61.300 -0.023 0.000 1.098 438 I CB -1.099 36.892 38.000 -0.015 0.000 1.027 438 I HN 0.330 nan 8.210 nan 0.000 0.394 439 S N 2.758 118.442 115.700 -0.027 0.000 2.592 439 S HA 0.539 5.013 4.470 0.007 0.000 0.271 439 S C 0.021 174.615 174.600 -0.011 0.000 1.326 439 S CA -0.517 57.673 58.200 -0.017 0.000 1.024 439 S CB 1.469 64.650 63.200 -0.032 0.000 0.921 439 S HN 0.530 nan 8.310 nan 0.000 0.527 440 N N -0.484 118.215 118.700 -0.001 0.000 3.204 440 N HA 0.258 5.002 4.740 0.007 0.000 0.285 440 N C 0.365 175.879 175.510 0.006 0.000 1.536 440 N CA -0.870 52.180 53.050 -0.001 0.000 0.832 440 N CB 0.315 38.800 38.487 -0.002 0.000 1.645 440 N HN 0.620 nan 8.380 nan 0.000 0.586 441 E N -0.735 119.469 120.200 0.007 0.000 2.085 441 E HA -0.240 4.114 4.350 0.007 0.000 0.194 441 E C 0.124 176.736 176.600 0.020 0.000 0.994 441 E CA 1.752 58.159 56.400 0.012 0.000 0.801 441 E CB -0.148 29.559 29.700 0.012 0.000 0.743 441 E HN 0.536 nan 8.360 nan 0.000 0.453 442 D N 0.321 120.731 120.400 0.016 0.000 2.149 442 D HA -0.127 4.517 4.640 0.007 0.000 0.201 442 D C 1.412 177.723 176.300 0.019 0.000 0.972 442 D CA 1.210 55.220 54.000 0.016 0.000 0.835 442 D CB -0.287 40.516 40.800 0.005 0.000 0.966 442 D HN 0.366 nan 8.370 nan 0.000 0.476 443 N N -0.256 118.459 118.700 0.026 0.000 2.205 443 N HA 0.004 4.748 4.740 0.007 0.000 0.201 443 N C 1.359 176.934 175.510 0.109 0.000 1.128 443 N CA -0.014 53.076 53.050 0.067 0.000 0.867 443 N CB -0.090 38.429 38.487 0.053 0.000 0.996 443 N HN -0.052 nan 8.380 nan 0.000 0.503 444 M N 0.407 120.041 119.600 0.057 0.000 2.080 444 M HA 0.067 4.551 4.480 0.007 0.000 0.260 444 M C 1.653 177.973 176.300 0.032 0.000 1.068 444 M CA 1.529 56.848 55.300 0.031 0.000 1.109 444 M CB -0.323 32.285 32.600 0.013 0.000 1.342 444 M HN 0.088 nan 8.290 nan 0.000 0.405 445 M N -0.951 118.681 119.600 0.053 0.000 2.117 445 M HA -0.150 4.334 4.480 0.007 0.000 0.262 445 M C 2.267 178.603 176.300 0.060 0.000 1.065 445 M CA 1.603 56.932 55.300 0.047 0.000 1.114 445 M CB -1.513 31.120 32.600 0.056 0.000 1.361 445 M HN 0.432 nan 8.290 nan 0.000 0.408 446 F N 1.502 121.429 119.950 -0.037 0.000 2.069 446 F HA -0.287 4.244 4.527 0.006 0.000 0.298 446 F C 2.156 177.920 175.800 -0.061 0.000 1.113 446 F CA 1.708 59.679 58.000 -0.048 0.000 1.214 446 F CB -0.287 38.680 39.000 -0.055 0.000 0.978 446 F HN 0.042 nan 8.300 nan 0.000 0.474 447 M N 0.077 119.633 119.600 -0.072 0.000 2.149 447 M HA -0.212 4.272 4.480 0.007 0.000 0.261 447 M C 2.391 178.543 176.300 -0.246 0.000 1.064 447 M CA 1.616 56.789 55.300 -0.210 0.000 1.102 447 M CB -1.401 31.149 32.600 -0.083 0.000 1.369 447 M HN 0.302 nan 8.290 nan 0.000 0.408 448 I N -0.026 120.453 120.570 -0.153 0.000 2.202 448 I HA -0.288 3.886 4.170 0.007 0.000 0.242 448 I C 2.333 178.370 176.117 -0.133 0.000 1.091 448 I CA 1.335 62.562 61.300 -0.122 0.000 1.368 448 I CB -0.254 37.707 38.000 -0.065 0.000 1.058 448 I HN 0.259 nan 8.210 nan 0.000 0.410 449 K N 0.610 120.920 120.400 -0.150 0.000 2.211 449 K HA -0.085 4.239 4.320 0.007 0.000 0.203 449 K C 1.836 178.332 176.600 -0.173 0.000 1.050 449 K CA 1.244 57.451 56.287 -0.134 0.000 0.945 449 K CB -0.111 32.331 32.500 -0.098 0.000 0.732 449 K HN 0.481 nan 8.250 nan 0.000 0.451 450 I N -2.776 117.601 120.570 -0.321 0.000 3.728 450 I HA 0.026 4.200 4.170 0.007 0.000 0.307 450 I C 1.319 177.427 176.117 -0.016 0.000 1.276 450 I CA 0.442 61.594 61.300 -0.247 0.000 1.285 450 I CB -0.024 37.649 38.000 -0.545 0.000 1.038 450 I HN -0.165 nan 8.210 nan 0.000 0.445 451 T N 1.897 116.394 114.554 -0.094 0.000 2.737 451 T HA -0.117 4.237 4.350 0.007 0.000 0.269 451 T C 1.388 176.197 174.700 0.183 0.000 1.040 451 T CA 1.761 63.840 62.100 -0.036 0.000 1.142 451 T CB -0.425 68.361 68.868 -0.137 0.000 0.861 451 T HN 0.468 nan 8.240 nan 0.000 0.456 452 N N 0.337 119.114 118.700 0.129 0.000 2.276 452 N HA 0.106 4.850 4.740 0.007 0.000 0.212 452 N C 0.878 176.500 175.510 0.187 0.000 1.127 452 N CA -0.115 53.028 53.050 0.155 0.000 0.834 452 N CB -0.080 38.463 38.487 0.093 0.000 1.014 452 N HN 0.439 nan 8.380 nan 0.000 0.491 453 Y N 1.952 122.302 120.300 0.084 0.000 2.062 453 Y HA -0.267 4.287 4.550 0.006 0.000 0.273 453 Y C 1.893 177.824 175.900 0.052 0.000 1.206 453 Y CA 1.764 59.881 58.100 0.028 0.000 1.125 453 Y CB -0.352 38.103 38.460 -0.008 0.000 0.951 453 Y HN 0.078 nan 8.280 nan 0.000 0.501 454 L N -0.019 121.306 121.223 0.170 0.000 2.447 454 L HA -0.220 4.124 4.340 0.007 0.000 0.225 454 L C 1.963 178.977 176.870 0.240 0.000 1.148 454 L CA 1.417 56.372 54.840 0.191 0.000 0.808 454 L CB -0.429 41.849 42.059 0.366 0.000 0.928 454 L HN 0.263 nan 8.230 nan 0.000 0.448 455 K N -0.751 119.762 120.400 0.188 0.000 2.367 455 K HA 0.130 4.454 4.320 0.007 0.000 0.194 455 K C 0.402 177.019 176.600 0.029 0.000 1.027 455 K CA -0.158 56.247 56.287 0.197 0.000 1.075 455 K CB 0.639 33.251 32.500 0.186 0.000 0.845 455 K HN -0.007 nan 8.250 nan 0.000 0.529 456 V N 1.660 121.487 119.914 -0.145 0.000 2.509 456 V HA -0.007 4.117 4.120 0.007 0.000 0.297 456 V C 1.371 177.138 176.094 -0.545 0.000 1.014 456 V CA 1.492 63.627 62.300 -0.276 0.000 1.127 456 V CB 0.195 31.831 31.823 -0.311 0.000 0.925 456 V HN 0.772 nan 8.190 nan 0.000 0.480 457 G N 4.550 113.106 108.800 -0.407 0.000 2.234 457 G HA2 -0.281 3.683 3.960 0.007 0.000 0.235 457 G HA3 -0.281 3.683 3.960 0.007 0.000 0.235 457 G C 0.259 174.965 174.900 -0.323 0.000 0.997 457 G CA 0.459 45.274 45.100 -0.474 0.000 0.623 457 G HN 0.635 nan 8.290 nan 0.000 0.514 458 F N 1.305 121.279 119.950 0.040 0.000 2.728 458 F HA 0.776 5.307 4.527 0.007 0.000 0.314 458 F C 1.165 177.030 175.800 0.109 0.000 1.094 458 F CA -0.115 57.932 58.000 0.078 0.000 1.217 458 F CB 0.660 39.669 39.000 0.016 0.000 1.056 458 F HN 0.582 nan 8.300 nan 0.000 0.577 459 A N 0.475 123.391 122.820 0.160 0.000 2.587 459 A HA 0.779 5.103 4.320 0.007 0.000 0.293 459 A C -2.757 174.785 177.584 -0.070 0.000 1.087 459 A CA -1.345 50.706 52.037 0.024 0.000 0.692 459 A CB 0.907 19.940 19.000 0.055 0.000 1.291 459 A HN -0.133 nan 8.150 nan 0.000 0.407 460 P HA 0.504 nan 4.420 nan 0.000 0.284 460 P C -0.979 176.294 177.300 -0.046 0.000 1.258 460 P CA 0.234 63.273 63.100 -0.101 0.000 0.824 460 P CB 0.939 32.556 31.700 -0.137 0.000 1.038 461 D N -1.394 118.998 120.400 -0.013 0.000 3.091 461 D HA -0.092 4.552 4.640 0.007 0.000 0.216 461 D C -0.384 175.917 176.300 0.002 0.000 1.129 461 D CA 0.603 54.606 54.000 0.004 0.000 0.913 461 D CB -1.706 39.099 40.800 0.009 0.000 1.101 461 D HN 0.110 nan 8.370 nan 0.000 0.426 462 V N 1.097 121.008 119.914 -0.005 0.000 2.465 462 V HA 0.354 4.478 4.120 0.007 0.000 0.279 462 V C 1.401 177.492 176.094 -0.005 0.000 1.045 462 V CA -0.169 62.129 62.300 -0.004 0.000 0.938 462 V CB 1.824 33.641 31.823 -0.011 0.000 0.986 462 V HN -0.003 nan 8.190 nan 0.000 0.467 463 R N 2.126 122.625 120.500 -0.001 0.000 2.596 463 R HA 0.228 4.572 4.340 0.007 0.000 0.369 463 R C 1.437 177.736 176.300 -0.003 0.000 1.042 463 R CA -0.117 55.983 56.100 0.000 0.000 1.120 463 R CB 0.036 30.338 30.300 0.004 0.000 1.353 463 R HN 0.660 nan 8.270 nan 0.000 0.564 464 S N 0.843 116.543 115.700 0.002 0.000 2.359 464 S HA -0.142 4.332 4.470 0.007 0.000 0.224 464 S C 1.683 176.299 174.600 0.027 0.000 1.035 464 S CA 2.064 60.273 58.200 0.014 0.000 1.018 464 S CB -0.166 63.097 63.200 0.105 0.000 0.876 464 S HN 0.304 nan 8.310 nan 0.000 0.448 465 T N 2.576 117.149 114.554 0.031 0.000 2.720 465 T HA -0.019 4.335 4.350 0.007 0.000 0.268 465 T C 1.722 176.454 174.700 0.053 0.000 1.037 465 T CA 1.193 63.322 62.100 0.048 0.000 1.144 465 T CB -0.492 68.389 68.868 0.022 0.000 0.864 465 T HN 0.307 nan 8.240 nan 0.000 0.444 466 I N 1.455 122.049 120.570 0.039 0.000 2.335 466 I HA -0.155 4.019 4.170 0.007 0.000 0.251 466 I C 1.995 178.149 176.117 0.061 0.000 1.129 466 I CA 1.050 62.378 61.300 0.047 0.000 1.402 466 I CB -0.190 37.830 38.000 0.034 0.000 1.069 466 I HN 0.239 nan 8.210 nan 0.000 0.424 467 N N -0.418 118.316 118.700 0.058 0.000 2.236 467 N HA 0.080 4.824 4.740 0.007 0.000 0.196 467 N C 1.247 176.847 175.510 0.150 0.000 1.114 467 N CA 0.348 53.462 53.050 0.106 0.000 0.859 467 N CB 1.022 39.559 38.487 0.084 0.000 0.982 467 N HN 0.219 nan 8.380 nan 0.000 0.493 468 L N -0.284 120.978 121.223 0.064 0.000 2.526 468 L HA 0.169 4.513 4.340 0.007 0.000 0.210 468 L C 1.719 178.652 176.870 0.106 0.000 1.048 468 L CA 1.208 56.046 54.840 -0.002 0.000 0.852 468 L CB -0.519 41.392 42.059 -0.247 0.000 1.128 468 L HN 0.045 nan 8.230 nan 0.000 0.482 469 S N -2.749 113.031 115.700 0.134 0.000 2.684 469 S HA 0.362 4.836 4.470 0.007 0.000 0.268 469 S C 0.902 175.582 174.600 0.133 0.000 1.075 469 S CA 0.170 58.464 58.200 0.155 0.000 1.184 469 S CB 0.616 63.945 63.200 0.216 0.000 1.129 469 S HN 0.187 nan 8.310 nan 0.000 0.630 470 G N 2.166 111.042 108.800 0.128 0.000 2.695 470 G HA2 0.532 4.496 3.960 0.007 0.000 0.213 470 G HA3 0.532 4.496 3.960 0.007 0.000 0.213 470 G C -1.949 173.084 174.900 0.221 0.000 1.406 470 G CA -1.434 43.759 45.100 0.155 0.000 1.049 470 G HN 0.067 nan 8.290 nan 0.000 0.573 471 P HA -0.150 nan 4.420 nan 0.000 0.218 471 P C 1.984 179.355 177.300 0.118 0.000 1.152 471 P CA 2.074 65.238 63.100 0.107 0.000 0.857 471 P CB -0.096 31.611 31.700 0.010 0.000 0.787 472 G N -0.777 108.067 108.800 0.073 0.000 2.432 472 G HA2 -0.225 3.739 3.960 0.007 0.000 0.219 472 G HA3 -0.225 3.739 3.960 0.007 0.000 0.219 472 G C 1.586 176.465 174.900 -0.035 0.000 1.135 472 G CA 0.563 45.681 45.100 0.030 0.000 0.767 472 G HN 0.201 nan 8.290 nan 0.000 0.550 473 V N -0.224 119.653 119.914 -0.061 0.000 2.626 473 V HA -0.131 3.993 4.120 0.007 0.000 0.252 473 V C 2.332 178.163 176.094 -0.439 0.000 1.067 473 V CA 1.218 63.374 62.300 -0.240 0.000 1.081 473 V CB -0.609 31.044 31.823 -0.283 0.000 0.686 473 V HN 0.461 nan 8.190 nan 0.000 0.468 474 Y N 1.129 121.247 120.300 -0.304 0.000 2.184 474 Y HA -0.190 4.364 4.550 0.007 0.000 0.290 474 Y C 2.959 178.411 175.900 -0.746 0.000 1.129 474 Y CA 1.700 59.450 58.100 -0.584 0.000 1.144 474 Y CB -1.189 37.003 38.460 -0.446 0.000 0.995 474 Y HN 0.416 nan 8.280 nan 0.000 0.513 475 T N -2.840 111.601 114.554 -0.189 0.000 2.788 475 T HA -0.105 4.249 4.350 0.007 0.000 0.268 475 T C 2.291 176.902 174.700 -0.149 0.000 1.044 475 T CA 1.164 63.220 62.100 -0.075 0.000 1.139 475 T CB -1.087 67.788 68.868 0.012 0.000 0.867 475 T HN 0.373 nan 8.240 nan 0.000 0.454 476 G N 1.308 109.993 108.800 -0.191 0.000 2.418 476 G HA2 0.061 4.025 3.960 0.007 0.000 0.217 476 G HA3 0.061 4.025 3.960 0.007 0.000 0.217 476 G C 1.921 176.684 174.900 -0.228 0.000 1.158 476 G CA 0.816 45.803 45.100 -0.189 0.000 0.771 476 G HN 0.743 nan 8.290 nan 0.000 0.545 477 A N 0.122 122.726 122.820 -0.360 0.000 1.898 477 A HA 0.051 4.375 4.320 0.007 0.000 0.216 477 A C 2.244 179.662 177.584 -0.277 0.000 1.181 477 A CA 1.502 53.318 52.037 -0.369 0.000 0.620 477 A CB -0.578 18.108 19.000 -0.524 0.000 0.819 477 A HN 0.366 nan 8.150 nan 0.000 0.442 478 Y N -0.211 119.912 120.300 -0.295 0.000 2.242 478 Y HA -0.169 4.385 4.550 0.007 0.000 0.291 478 Y C 2.584 178.362 175.900 -0.204 0.000 1.137 478 Y CA 1.115 58.965 58.100 -0.417 0.000 1.181 478 Y CB -0.957 37.131 38.460 -0.620 0.000 0.989 478 Y HN 0.530 nan 8.280 nan 0.000 0.527 479 Q N 0.275 120.061 119.800 -0.023 0.000 2.079 479 Q HA -0.171 4.173 4.340 0.007 0.000 0.200 479 Q C 1.523 177.503 176.000 -0.033 0.000 0.974 479 Q CA 1.628 57.395 55.803 -0.059 0.000 0.840 479 Q CB -0.000 28.648 28.738 -0.150 0.000 0.898 479 Q HN 0.320 nan 8.270 nan 0.000 0.430 480 D N 0.558 120.934 120.400 -0.040 0.000 2.106 480 D HA -0.216 4.428 4.640 0.007 0.000 0.191 480 D C 1.871 178.206 176.300 0.058 0.000 0.997 480 D CA 1.092 55.097 54.000 0.009 0.000 0.834 480 D CB -0.378 40.409 40.800 -0.021 0.000 0.956 480 D HN 0.214 nan 8.370 nan 0.000 0.448 481 L N 0.553 121.799 121.223 0.037 0.000 1.956 481 L HA -0.184 4.160 4.340 0.007 0.000 0.216 481 L C 2.389 179.225 176.870 -0.057 0.000 1.073 481 L CA 1.585 56.445 54.840 0.033 0.000 0.762 481 L CB -0.554 41.515 42.059 0.017 0.000 0.889 481 L HN 0.061 nan 8.230 nan 0.000 0.433 482 L N -1.443 119.747 121.223 -0.054 0.000 2.141 482 L HA -0.172 4.172 4.340 0.007 0.000 0.209 482 L C 1.864 178.518 176.870 -0.360 0.000 1.094 482 L CA 0.796 55.551 54.840 -0.141 0.000 0.763 482 L CB -0.370 41.711 42.059 0.036 0.000 0.908 482 L HN 0.379 nan 8.230 nan 0.000 0.437 483 M N -1.500 117.977 119.600 -0.204 0.000 2.333 483 M HA 0.177 4.661 4.480 0.007 0.000 0.257 483 M C -0.106 176.247 176.300 0.088 0.000 1.078 483 M CA -0.089 55.185 55.300 -0.043 0.000 1.005 483 M CB -0.099 32.573 32.600 0.121 0.000 1.444 483 M HN 0.043 nan 8.290 nan 0.000 0.496 484 F N 0.549 120.588 119.950 0.147 0.000 3.056 484 F HA -0.271 4.260 4.527 0.007 0.000 0.301 484 F C 0.385 176.242 175.800 0.096 0.000 0.907 484 F CA 0.405 58.474 58.000 0.115 0.000 1.113 484 F CB -1.910 37.077 39.000 -0.021 0.000 1.123 484 F HN 0.055 nan 8.300 nan 0.000 0.661 485 K N -0.094 120.431 120.400 0.208 0.000 2.316 485 K HA 0.570 4.894 4.320 0.007 0.000 0.234 485 K C 0.576 177.240 176.600 0.106 0.000 1.054 485 K CA -0.611 55.757 56.287 0.135 0.000 0.879 485 K CB 1.209 33.762 32.500 0.089 0.000 1.252 485 K HN -0.032 nan 8.250 nan 0.000 0.471 486 D N 0.059 120.491 120.400 0.054 0.000 2.538 486 D HA 0.014 4.658 4.640 0.007 0.000 0.241 486 D C 0.071 176.351 176.300 -0.033 0.000 1.297 486 D CA 0.208 54.217 54.000 0.015 0.000 0.804 486 D CB 0.574 41.389 40.800 0.026 0.000 1.122 486 D HN 0.514 nan 8.370 nan 0.000 0.519 487 N N -0.659 118.020 118.700 -0.034 0.000 2.184 487 N HA -0.009 4.735 4.740 0.007 0.000 0.234 487 N C -0.366 175.091 175.510 -0.088 0.000 1.282 487 N CA -0.241 52.768 53.050 -0.069 0.000 0.877 487 N CB 0.014 38.469 38.487 -0.052 0.000 1.184 487 N HN -0.330 nan 8.380 nan 0.000 0.510 488 S N 0.228 115.883 115.700 -0.076 0.000 2.596 488 S HA 0.122 4.596 4.470 0.007 0.000 0.298 488 S C 0.524 175.051 174.600 -0.120 0.000 1.255 488 S CA 0.429 58.581 58.200 -0.079 0.000 1.083 488 S CB 0.643 63.794 63.200 -0.081 0.000 0.837 488 S HN 0.436 nan 8.310 nan 0.000 0.499 489 T N 1.301 115.794 114.554 -0.101 0.000 3.051 489 T HA 0.121 4.475 4.350 0.007 0.000 0.254 489 T C 0.230 174.906 174.700 -0.040 0.000 0.916 489 T CA -0.323 61.706 62.100 -0.119 0.000 0.894 489 T CB 0.079 68.842 68.868 -0.175 0.000 1.251 489 T HN 0.485 nan 8.240 nan 0.000 0.517 490 N N 1.856 120.549 118.700 -0.012 0.000 2.501 490 N HA 0.422 5.166 4.740 0.007 0.000 0.245 490 N C -1.367 174.162 175.510 0.032 0.000 0.974 490 N CA -0.487 52.580 53.050 0.029 0.000 0.941 490 N CB 0.117 38.633 38.487 0.049 0.000 1.122 490 N HN 0.142 nan 8.380 nan 0.000 0.507 491 I N 4.107 124.684 120.570 0.011 0.000 2.325 491 I HA 0.162 4.336 4.170 0.007 0.000 0.291 491 I C 1.482 177.605 176.117 0.010 0.000 1.019 491 I CA -0.284 60.988 61.300 -0.047 0.000 1.302 491 I CB 0.938 38.915 38.000 -0.039 0.000 1.401 491 I HN 0.635 nan 8.210 nan 0.000 0.485 492 H N 5.792 124.892 119.070 0.049 0.000 2.986 492 H HA 0.339 4.899 4.556 0.006 0.000 0.267 492 H C 0.185 175.553 175.328 0.067 0.000 1.072 492 H CA -0.433 55.647 56.048 0.053 0.000 1.202 492 H CB 0.074 29.863 29.762 0.044 0.000 1.535 492 H HN 0.320 nan 8.280 nan 0.000 0.522 493 L N 2.643 123.808 121.223 -0.097 0.000 2.499 493 L HA 0.084 4.428 4.340 0.007 0.000 0.273 493 L C 0.146 177.077 176.870 0.101 0.000 1.195 493 L CA 0.154 55.017 54.840 0.037 0.000 0.882 493 L CB 0.658 42.727 42.059 0.017 0.000 1.133 493 L HN 0.107 nan 8.230 nan 0.000 0.483 494 L N 2.446 123.745 121.223 0.126 0.000 2.387 494 L HA 0.220 4.564 4.340 0.007 0.000 0.266 494 L C 1.502 178.458 176.870 0.144 0.000 1.059 494 L CA -0.445 54.469 54.840 0.123 0.000 0.801 494 L CB 0.884 43.006 42.059 0.106 0.000 1.223 494 L HN 0.643 nan 8.230 nan 0.000 0.456 495 E N 1.821 122.108 120.200 0.146 0.000 2.065 495 E HA -0.204 4.150 4.350 0.007 0.000 0.201 495 E C -0.866 175.801 176.600 0.111 0.000 1.016 495 E CA 1.761 58.266 56.400 0.175 0.000 0.818 495 E CB -0.738 29.049 29.700 0.144 0.000 0.749 495 E HN 0.545 nan 8.360 nan 0.000 0.453 496 P HA -0.166 nan 4.420 nan 0.000 0.218 496 P C 0.669 177.990 177.300 0.036 0.000 1.148 496 P CA 1.528 64.641 63.100 0.020 0.000 0.822 496 P CB -0.099 31.613 31.700 0.021 0.000 0.784 497 E N -0.123 120.128 120.200 0.086 0.000 2.072 497 E HA -0.053 4.301 4.350 0.007 0.000 0.190 497 E C 2.198 178.905 176.600 0.179 0.000 0.982 497 E CA 0.693 57.158 56.400 0.107 0.000 0.803 497 E CB -0.616 29.166 29.700 0.137 0.000 0.755 497 E HN 0.220 nan 8.360 nan 0.000 0.453 498 L N 0.864 122.243 121.223 0.260 0.000 2.265 498 L HA -0.112 4.232 4.340 0.007 0.000 0.215 498 L C 2.345 179.508 176.870 0.487 0.000 1.117 498 L CA 0.598 55.697 54.840 0.432 0.000 0.782 498 L CB -0.243 42.093 42.059 0.462 0.000 0.914 498 L HN 0.032 nan 8.230 nan 0.000 0.441 499 R N 0.134 120.729 120.500 0.157 0.000 2.237 499 R HA -0.061 4.283 4.340 0.007 0.000 0.219 499 R C 1.573 177.806 176.300 -0.111 0.000 1.080 499 R CA 0.535 56.556 56.100 -0.132 0.000 0.995 499 R CB -0.623 29.514 30.300 -0.272 0.000 0.875 499 R HN 0.512 nan 8.270 nan 0.000 0.462 500 N N 0.279 118.857 118.700 -0.203 0.000 2.513 500 N HA -0.133 4.611 4.740 0.007 0.000 0.187 500 N C 0.454 175.545 175.510 -0.698 0.000 1.056 500 N CA 1.036 53.782 53.050 -0.507 0.000 0.907 500 N CB -0.024 38.026 38.487 -0.728 0.000 0.954 500 N HN 0.209 nan 8.380 nan 0.000 0.445 501 F N 0.691 120.592 119.950 -0.082 0.000 2.683 501 F HA 0.177 4.708 4.527 0.006 0.000 0.306 501 F C 0.665 176.536 175.800 0.119 0.000 1.102 501 F CA -0.709 57.227 58.000 -0.107 0.000 1.244 501 F CB -0.028 38.638 39.000 -0.558 0.000 1.029 501 F HN -0.090 nan 8.300 nan 0.000 0.545 502 E N 0.978 121.364 120.200 0.311 0.000 2.360 502 E HA 0.006 4.360 4.350 0.007 0.000 0.269 502 E C -0.321 176.464 176.600 0.308 0.000 1.022 502 E CA -0.671 55.983 56.400 0.424 0.000 0.887 502 E CB 0.698 30.520 29.700 0.203 0.000 0.990 502 E HN 0.229 nan 8.360 nan 0.000 0.426 503 F N 4.534 124.612 119.950 0.214 0.000 2.623 503 F HA 0.018 4.548 4.527 0.006 0.000 0.383 503 F C -1.568 174.301 175.800 0.115 0.000 1.077 503 F CA -1.600 56.487 58.000 0.144 0.000 1.268 503 F CB 0.448 39.531 39.000 0.139 0.000 1.053 503 F HN 0.439 nan 8.300 nan 0.000 0.571 504 P HA -0.111 nan 4.420 nan 0.000 0.256 504 P C -0.120 177.374 177.300 0.322 0.000 1.173 504 P CA 0.190 63.380 63.100 0.150 0.000 0.768 504 P CB 0.845 32.549 31.700 0.006 0.000 0.758 505 K N 4.017 124.547 120.400 0.216 0.000 2.057 505 K HA -0.134 4.190 4.320 0.007 0.000 0.207 505 K C 1.757 178.464 176.600 0.179 0.000 1.049 505 K CA 2.321 58.726 56.287 0.196 0.000 0.931 505 K CB -1.213 31.361 32.500 0.124 0.000 0.714 505 K HN 0.491 nan 8.250 nan 0.000 0.440 506 T N -1.843 112.800 114.554 0.148 0.000 3.007 506 T HA -0.041 4.313 4.350 0.007 0.000 0.270 506 T C 1.319 176.108 174.700 0.149 0.000 1.107 506 T CA 0.966 63.142 62.100 0.127 0.000 1.118 506 T CB -0.175 68.748 68.868 0.093 0.000 0.889 506 T HN 0.208 nan 8.240 nan 0.000 0.506 507 K N 0.328 120.865 120.400 0.228 0.000 2.410 507 K HA 0.507 4.831 4.320 0.007 0.000 0.200 507 K C -0.096 176.725 176.600 0.368 0.000 1.023 507 K CA -0.140 56.317 56.287 0.283 0.000 1.149 507 K CB 0.267 32.948 32.500 0.302 0.000 0.859 507 K HN 0.470 nan 8.250 nan 0.000 0.514 508 I N -0.385 120.327 120.570 0.237 0.000 2.775 508 I HA 0.142 4.316 4.170 0.007 0.000 0.295 508 I C -1.510 174.652 176.117 0.076 0.000 1.287 508 I CA -0.562 60.825 61.300 0.144 0.000 1.029 508 I CB 2.454 40.397 38.000 -0.094 0.000 1.282 508 I HN -0.220 nan 8.210 nan 0.000 0.426 509 S N 5.535 121.266 115.700 0.053 0.000 2.498 509 S HA 0.332 4.806 4.470 0.007 0.000 0.324 509 S C 0.206 174.860 174.600 0.089 0.000 1.071 509 S CA -0.537 57.702 58.200 0.066 0.000 1.113 509 S CB 1.625 64.855 63.200 0.050 0.000 0.976 509 S HN 0.673 nan 8.310 nan 0.000 0.462 510 Q N 1.923 121.770 119.800 0.077 0.000 2.376 510 Q HA 0.237 4.581 4.340 0.007 0.000 0.206 510 Q C 0.135 176.188 176.000 0.088 0.000 0.921 510 Q CA 0.575 56.420 55.803 0.071 0.000 0.911 510 Q CB 0.027 28.786 28.738 0.036 0.000 1.032 510 Q HN 0.594 nan 8.270 nan 0.000 0.510 511 L N 2.681 123.963 121.223 0.097 0.000 2.727 511 L HA 0.150 4.494 4.340 0.007 0.000 0.237 511 L C 0.362 177.318 176.870 0.143 0.000 1.370 511 L CA -0.428 54.471 54.840 0.099 0.000 1.248 511 L CB -0.541 41.576 42.059 0.096 0.000 1.556 511 L HN 0.117 nan 8.230 nan 0.000 0.420 512 T N -5.020 109.641 114.554 0.179 0.000 2.912 512 T HA 0.175 4.529 4.350 0.007 0.000 0.280 512 T C 1.025 175.837 174.700 0.188 0.000 0.989 512 T CA -0.659 61.617 62.100 0.293 0.000 0.995 512 T CB 2.040 71.179 68.868 0.451 0.000 1.077 512 T HN 0.405 nan 8.240 nan 0.000 0.531 513 E N 0.169 120.436 120.200 0.111 0.000 2.038 513 E HA -0.290 4.064 4.350 0.007 0.000 0.195 513 E C 2.067 178.647 176.600 -0.034 0.000 1.000 513 E CA 1.434 57.764 56.400 -0.116 0.000 0.803 513 E CB -0.212 29.159 29.700 -0.549 0.000 0.750 513 E HN 0.710 nan 8.360 nan 0.000 0.448 514 Q N 0.857 120.668 119.800 0.019 0.000 2.096 514 Q HA -0.244 4.100 4.340 0.007 0.000 0.204 514 Q C 1.892 177.855 176.000 -0.061 0.000 0.982 514 Q CA 2.309 58.065 55.803 -0.078 0.000 0.850 514 Q CB -0.267 28.286 28.738 -0.309 0.000 0.901 514 Q HN 0.359 nan 8.270 nan 0.000 0.422 515 E N -0.219 119.974 120.200 -0.011 0.000 2.047 515 E HA -0.120 4.234 4.350 0.007 0.000 0.191 515 E C 1.806 178.326 176.600 -0.133 0.000 0.987 515 E CA 1.533 57.909 56.400 -0.041 0.000 0.799 515 E CB -0.425 29.282 29.700 0.012 0.000 0.752 515 E HN 0.544 nan 8.360 nan 0.000 0.449 516 I N 0.412 120.906 120.570 -0.126 0.000 2.226 516 I HA -0.273 3.901 4.170 0.007 0.000 0.245 516 I C 2.264 178.136 176.117 -0.408 0.000 1.100 516 I CA 1.598 62.745 61.300 -0.255 0.000 1.374 516 I CB -0.568 37.382 38.000 -0.082 0.000 1.057 516 I HN 0.169 nan 8.210 nan 0.000 0.413 517 T N 0.147 114.617 114.554 -0.140 0.000 2.665 517 T HA -0.217 4.137 4.350 0.007 0.000 0.268 517 T C 1.992 176.647 174.700 -0.075 0.000 1.035 517 T CA 2.021 64.113 62.100 -0.013 0.000 1.151 517 T CB -0.374 68.509 68.868 0.026 0.000 0.862 517 T HN 0.542 nan 8.240 nan 0.000 0.438 518 S N 0.910 116.540 115.700 -0.117 0.000 2.515 518 S HA 0.110 4.584 4.470 0.007 0.000 0.231 518 S C 1.810 176.316 174.600 -0.157 0.000 0.987 518 S CA 0.321 58.473 58.200 -0.080 0.000 0.936 518 S CB -0.626 62.547 63.200 -0.045 0.000 0.766 518 S HN 0.465 nan 8.310 nan 0.000 0.528 519 L N -0.350 120.636 121.223 -0.396 0.000 2.552 519 L HA 0.232 4.576 4.340 0.007 0.000 0.227 519 L C 0.143 176.796 176.870 -0.362 0.000 1.146 519 L CA 0.117 54.659 54.840 -0.496 0.000 0.858 519 L CB -0.196 41.392 42.059 -0.785 0.000 0.969 519 L HN 0.468 nan 8.230 nan 0.000 0.451 520 W N 0.109 121.425 121.300 0.025 0.000 2.286 520 W HA 0.346 5.009 4.660 0.005 0.000 0.296 520 W C 0.519 177.050 176.519 0.022 0.000 0.911 520 W CA -0.886 56.472 57.345 0.021 0.000 1.761 520 W CB 0.441 29.910 29.460 0.016 0.000 1.820 520 W HN -0.109 nan 8.180 nan 0.000 0.403 526 R N 1.006 121.532 120.500 0.043 0.000 2.575 526 R HA 0.668 5.012 4.340 0.007 0.000 0.293 526 R C -0.207 176.101 176.300 0.013 0.000 0.983 526 R CA -0.465 55.670 56.100 0.058 0.000 0.887 526 R CB 2.347 32.726 30.300 0.133 0.000 1.184 526 R HN 1.131 nan 8.270 nan 0.000 0.445 527 A N 3.401 126.245 122.820 0.041 0.000 2.807 527 A HA 0.145 4.469 4.320 0.007 0.000 0.307 527 A C 0.750 178.374 177.584 0.067 0.000 1.532 527 A CA -0.138 51.921 52.037 0.037 0.000 1.215 527 A CB -0.009 19.033 19.000 0.070 0.000 1.127 527 A HN 0.785 nan 8.150 nan 0.000 0.543 528 K N 0.983 121.319 120.400 -0.107 0.000 2.155 528 K HA -0.125 4.199 4.320 0.007 0.000 0.203 528 K C 2.345 178.942 176.600 -0.005 0.000 1.052 528 K CA 1.440 57.611 56.287 -0.195 0.000 0.948 528 K CB 0.002 32.263 32.500 -0.398 0.000 0.728 528 K HN 0.845 nan 8.250 nan 0.000 0.448 529 S N 1.370 117.043 115.700 -0.045 0.000 2.374 529 S HA -0.278 4.196 4.470 0.007 0.000 0.227 529 S C 1.999 176.544 174.600 -0.092 0.000 1.037 529 S CA 1.275 59.437 58.200 -0.063 0.000 1.024 529 S CB -0.380 62.779 63.200 -0.069 0.000 0.861 529 S HN 0.317 nan 8.310 nan 0.000 0.456 530 Q N -0.199 119.560 119.800 -0.069 0.000 2.050 530 Q HA -0.060 4.284 4.340 0.007 0.000 0.202 530 Q C 1.999 177.794 176.000 -0.341 0.000 0.980 530 Q CA 1.677 57.330 55.803 -0.250 0.000 0.840 530 Q CB -0.383 28.297 28.738 -0.097 0.000 0.898 530 Q HN 0.709 nan 8.270 nan 0.000 0.424 531 F N 1.773 121.599 119.950 -0.206 0.000 2.269 531 F HA -0.149 4.382 4.527 0.006 0.000 0.301 531 F C 1.512 177.178 175.800 -0.222 0.000 1.082 531 F CA 1.425 59.230 58.000 -0.326 0.000 1.360 531 F CB 0.095 39.011 39.000 -0.141 0.000 1.041 531 F HN 0.035 nan 8.300 nan 0.000 0.512 532 E N -0.339 119.681 120.200 -0.300 0.000 2.122 532 E HA -0.143 4.211 4.350 0.007 0.000 0.190 532 E C 2.046 178.506 176.600 -0.233 0.000 0.977 532 E CA 0.889 57.095 56.400 -0.324 0.000 0.820 532 E CB -0.205 29.397 29.700 -0.163 0.000 0.770 532 E HN 0.535 nan 8.360 nan 0.000 0.462 533 E N -0.069 120.009 120.200 -0.203 0.000 2.107 533 E HA -0.159 4.195 4.350 0.007 0.000 0.191 533 E C 1.439 178.008 176.600 -0.052 0.000 0.982 533 E CA 0.657 56.975 56.400 -0.138 0.000 0.809 533 E CB 0.110 29.714 29.700 -0.159 0.000 0.756 533 E HN 0.225 nan 8.360 nan 0.000 0.459 534 Y N 1.380 121.606 120.300 -0.124 0.000 2.181 534 Y HA -0.206 4.348 4.550 0.007 0.000 0.288 534 Y C 2.334 178.158 175.900 -0.127 0.000 1.146 534 Y CA 1.276 59.309 58.100 -0.112 0.000 1.164 534 Y CB -0.710 37.629 38.460 -0.203 0.000 0.982 534 Y HN 0.021 nan 8.280 nan 0.000 0.515 535 K N 0.863 121.182 120.400 -0.136 0.000 2.044 535 K HA -0.250 4.074 4.320 0.007 0.000 0.210 535 K C 1.938 178.532 176.600 -0.010 0.000 1.049 535 K CA 2.064 58.233 56.287 -0.198 0.000 0.927 535 K CB -0.210 32.035 32.500 -0.425 0.000 0.713 535 K HN 0.217 nan 8.250 nan 0.000 0.443 536 K N -0.447 119.951 120.400 -0.003 0.000 2.211 536 K HA -0.058 4.266 4.320 0.007 0.000 0.203 536 K C 1.701 178.376 176.600 0.125 0.000 1.050 536 K CA 1.102 57.428 56.287 0.065 0.000 0.945 536 K CB -0.135 32.379 32.500 0.024 0.000 0.732 536 K HN 0.361 nan 8.250 nan 0.000 0.451 537 G N -0.913 107.973 108.800 0.143 0.000 3.234 537 G HA2 -0.145 3.819 3.960 0.007 0.000 0.221 537 G HA3 -0.145 3.819 3.960 0.007 0.000 0.221 537 G C 0.354 175.360 174.900 0.177 0.000 1.229 537 G CA 0.178 45.363 45.100 0.142 0.000 0.909 537 G HN 0.259 nan 8.290 nan 0.000 0.510 538 Y N -2.025 118.312 120.300 0.062 0.000 2.471 538 Y HA 0.340 4.894 4.550 0.007 0.000 0.249 538 Y C 1.333 177.329 175.900 0.160 0.000 1.116 538 Y CA -0.802 57.344 58.100 0.077 0.000 1.240 538 Y CB 0.611 39.105 38.460 0.058 0.000 1.251 538 Y HN 0.231 nan 8.280 nan 0.000 0.527 539 F N 0.311 120.314 119.950 0.088 0.000 2.727 539 F HA 0.358 4.889 4.527 0.007 0.000 0.302 539 F C 0.391 176.193 175.800 0.004 0.000 1.107 539 F CA 0.275 58.297 58.000 0.037 0.000 1.277 539 F CB 0.605 39.624 39.000 0.032 0.000 1.079 539 F HN -0.282 nan 8.300 nan 0.000 0.594 540 E N 1.577 121.735 120.200 -0.071 0.000 2.026 540 E HA 0.449 4.803 4.350 0.007 0.000 0.253 540 E C 0.421 176.939 176.600 -0.138 0.000 1.056 540 E CA 0.036 56.336 56.400 -0.166 0.000 0.927 540 E CB 0.307 29.965 29.700 -0.069 0.000 1.172 540 E HN 0.459 nan 8.360 nan 0.000 0.445 541 G N 0.384 109.076 108.800 -0.180 0.000 2.894 541 G HA2 0.615 4.579 3.960 0.007 0.000 0.164 541 G HA3 0.615 4.579 3.960 0.007 0.000 0.164 541 G C -0.900 173.919 174.900 -0.134 0.000 1.180 541 G CA 0.113 45.131 45.100 -0.136 0.000 0.997 541 G HN 0.431 nan 8.290 nan 0.000 0.572 542 A N 0.000 122.755 122.820 -0.108 0.000 2.254 542 A HA 0.000 4.324 4.320 0.007 0.000 0.244 542 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 542 A CB 0.000 18.959 19.000 -0.067 0.000 0.831 542 A HN 0.000 nan 8.150 nan 0.000 0.486