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 2vkh_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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 N N 1.949 120.648 118.700 -0.001 0.000 2.454 2 N HA 0.183 4.927 4.740 0.006 0.000 0.260 2 N C -0.652 174.900 175.510 0.071 0.000 1.218 2 N CA -0.148 52.935 53.050 0.055 0.000 0.904 2 N CB 0.849 39.363 38.487 0.045 0.000 1.065 2 N HN 0.081 nan 8.380 nan 0.000 0.462 3 L N 4.242 125.581 121.223 0.194 0.000 2.490 3 L HA 0.040 4.384 4.340 0.006 0.000 0.274 3 L C 0.328 177.375 176.870 0.295 0.000 1.201 3 L CA 0.480 55.465 54.840 0.241 0.000 0.869 3 L CB 0.727 42.944 42.059 0.264 0.000 1.123 3 L HN 0.229 nan 8.230 nan 0.000 0.484 4 V N 6.315 126.370 119.914 0.236 0.000 2.975 4 V HA -0.164 3.959 4.120 0.006 0.000 0.300 4 V C 0.842 177.102 176.094 0.277 0.000 1.186 4 V CA 0.369 62.798 62.300 0.215 0.000 1.311 4 V CB -0.001 32.001 31.823 0.298 0.000 0.917 4 V HN 1.041 nan 8.190 nan 0.000 0.512 5 N N 4.289 123.009 118.700 0.033 0.000 2.415 5 N HA 0.096 4.840 4.740 0.006 0.000 0.248 5 N C 1.133 176.680 175.510 0.062 0.000 1.271 5 N CA 0.066 53.087 53.050 -0.048 0.000 0.913 5 N CB 0.327 38.751 38.487 -0.104 0.000 1.129 5 N HN 0.743 nan 8.380 nan 0.000 0.444 6 K N 1.308 121.753 120.400 0.075 0.000 2.059 6 K HA -0.289 4.035 4.320 0.006 0.000 0.212 6 K C 1.710 178.282 176.600 -0.046 0.000 1.050 6 K CA 1.727 58.011 56.287 -0.006 0.000 0.927 6 K CB -0.311 32.187 32.500 -0.004 0.000 0.714 6 K HN 0.656 nan 8.250 nan 0.000 0.447 7 A N 1.231 124.028 122.820 -0.038 0.000 1.873 7 A HA -0.267 4.057 4.320 0.006 0.000 0.218 7 A C 2.077 179.639 177.584 -0.036 0.000 1.193 7 A CA 2.070 54.081 52.037 -0.043 0.000 0.629 7 A CB -0.675 18.297 19.000 -0.047 0.000 0.826 7 A HN 0.616 nan 8.150 nan 0.000 0.447 8 Q N -1.239 118.546 119.800 -0.025 0.000 2.172 8 Q HA -0.026 4.318 4.340 0.006 0.000 0.200 8 Q C 2.044 178.047 176.000 0.005 0.000 0.964 8 Q CA 1.043 56.843 55.803 -0.006 0.000 0.855 8 Q CB -0.316 28.427 28.738 0.009 0.000 0.918 8 Q HN 0.533 nan 8.270 nan 0.000 0.444 9 L N 1.419 122.629 121.223 -0.021 0.000 2.042 9 L HA -0.243 4.100 4.340 0.006 0.000 0.210 9 L C 2.126 178.975 176.870 -0.035 0.000 1.076 9 L CA 1.884 56.667 54.840 -0.094 0.000 0.749 9 L CB -0.467 41.420 42.059 -0.286 0.000 0.893 9 L HN 0.183 nan 8.230 nan 0.000 0.432 10 Q N -0.794 118.999 119.800 -0.011 0.000 2.152 10 Q HA -0.242 4.102 4.340 0.006 0.000 0.206 10 Q C 2.098 178.155 176.000 0.096 0.000 0.985 10 Q CA 1.746 57.598 55.803 0.083 0.000 0.863 10 Q CB -0.154 28.605 28.738 0.034 0.000 0.904 10 Q HN 0.473 nan 8.270 nan 0.000 0.422 11 K N 0.332 120.746 120.400 0.024 0.000 2.025 11 K HA -0.066 4.258 4.320 0.006 0.000 0.207 11 K C 2.043 178.673 176.600 0.049 0.000 1.049 11 K CA 1.137 57.426 56.287 0.003 0.000 0.933 11 K CB -0.284 32.201 32.500 -0.026 0.000 0.714 11 K HN 0.303 nan 8.250 nan 0.000 0.438 12 M N 0.412 120.039 119.600 0.045 0.000 2.082 12 M HA -0.170 4.314 4.480 0.006 0.000 0.258 12 M C 1.948 178.262 176.300 0.023 0.000 1.069 12 M CA 2.014 57.340 55.300 0.045 0.000 1.102 12 M CB -0.286 32.344 32.600 0.049 0.000 1.336 12 M HN 0.102 nan 8.290 nan 0.000 0.404 13 A N -1.611 121.216 122.820 0.013 0.000 2.423 13 A HA 0.085 4.408 4.320 0.006 0.000 0.246 13 A C 0.063 177.597 177.584 -0.084 0.000 1.278 13 A CA -0.458 51.533 52.037 -0.078 0.000 0.903 13 A CB -0.450 18.467 19.000 -0.139 0.000 0.997 13 A HN 0.425 nan 8.150 nan 0.000 0.510 14 Y N 0.663 120.903 120.300 -0.100 0.000 2.632 14 Y HA 0.322 4.876 4.550 0.006 0.000 0.329 14 Y C -0.398 175.425 175.900 -0.128 0.000 1.174 14 Y CA 0.387 58.426 58.100 -0.102 0.000 1.469 14 Y CB 0.539 38.954 38.460 -0.075 0.000 1.242 14 Y HN -0.030 nan 8.280 nan 0.000 0.540 15 V N 7.891 127.366 119.914 -0.731 0.000 2.409 15 V HA 0.183 4.307 4.120 0.006 0.000 0.290 15 V C -0.274 175.241 176.094 -0.965 0.000 1.017 15 V CA -1.549 60.352 62.300 -0.664 0.000 0.841 15 V CB 1.287 32.891 31.823 -0.366 0.000 1.003 15 V HN 0.664 nan 8.190 nan 0.000 0.426 16 K N 3.860 123.668 120.400 -0.988 0.000 2.473 16 K HA 0.036 4.360 4.320 0.006 0.000 0.277 16 K C 0.280 176.488 176.600 -0.655 0.000 1.052 16 K CA 0.707 56.422 56.287 -0.953 0.000 1.114 16 K CB -0.125 31.892 32.500 -0.804 0.000 0.869 16 K HN 0.564 nan 8.250 nan 0.000 0.481 17 F N -0.903 118.948 119.950 -0.165 0.000 2.705 17 F HA -0.314 4.217 4.527 0.007 0.000 0.413 17 F C 0.693 176.430 175.800 -0.106 0.000 0.588 17 F CA 0.741 58.689 58.000 -0.087 0.000 1.187 17 F CB -1.566 37.402 39.000 -0.054 0.000 1.737 17 F HN 0.626 nan 8.300 nan 0.000 0.285 18 R N 2.056 122.512 120.500 -0.073 0.000 2.522 18 R HA 0.365 4.708 4.340 0.006 0.000 0.284 18 R C 0.382 176.652 176.300 -0.051 0.000 1.032 18 R CA -0.173 55.875 56.100 -0.087 0.000 1.049 18 R CB 0.254 30.444 30.300 -0.184 0.000 0.956 18 R HN 0.260 nan 8.270 nan 0.000 0.422 19 I N 4.128 124.684 120.570 -0.024 0.000 2.752 19 I HA -0.130 4.044 4.170 0.006 0.000 0.289 19 I C 0.888 177.016 176.117 0.018 0.000 1.197 19 I CA 0.748 62.052 61.300 0.006 0.000 1.432 19 I CB 0.534 38.537 38.000 0.005 0.000 1.359 19 I HN 0.464 nan 8.210 nan 0.000 0.571 20 Q N 5.650 125.499 119.800 0.082 0.000 2.301 20 Q HA 0.022 4.366 4.340 0.006 0.000 0.262 20 Q C -0.508 175.582 176.000 0.149 0.000 1.168 20 Q CA -0.138 55.771 55.803 0.177 0.000 0.908 20 Q CB 0.276 29.102 28.738 0.146 0.000 1.348 20 Q HN 0.458 nan 8.270 nan 0.000 0.441 21 E N 1.410 121.713 120.200 0.171 0.000 2.373 21 E HA -0.028 4.325 4.350 0.006 0.000 0.263 21 E C 0.301 177.027 176.600 0.210 0.000 1.073 21 E CA -0.328 56.158 56.400 0.142 0.000 0.894 21 E CB 0.647 30.353 29.700 0.010 0.000 1.008 21 E HN 0.369 nan 8.360 nan 0.000 0.420 22 D N 1.658 122.167 120.400 0.182 0.000 2.149 22 D HA -0.172 4.472 4.640 0.006 0.000 0.198 22 D C 1.147 177.560 176.300 0.188 0.000 0.990 22 D CA 1.302 55.392 54.000 0.150 0.000 0.839 22 D CB 0.126 40.995 40.800 0.116 0.000 0.948 22 D HN 0.435 nan 8.370 nan 0.000 0.460 23 E N -0.594 119.780 120.200 0.291 0.000 2.204 23 E HA -0.146 4.208 4.350 0.006 0.000 0.194 23 E C 1.753 178.603 176.600 0.417 0.000 0.989 23 E CA 0.407 57.016 56.400 0.348 0.000 0.824 23 E CB -0.276 29.678 29.700 0.424 0.000 0.756 23 E HN 0.391 nan 8.360 nan 0.000 0.477 24 Y N 0.417 120.884 120.300 0.278 0.000 2.243 24 Y HA -0.093 4.461 4.550 0.006 0.000 0.293 24 Y C 1.994 177.899 175.900 0.009 0.000 1.124 24 Y CA 0.609 58.748 58.100 0.066 0.000 1.159 24 Y CB -0.427 38.028 38.460 -0.009 0.000 1.008 24 Y HN -0.146 nan 8.280 nan 0.000 0.527 25 V N 0.896 120.777 119.914 -0.054 0.000 2.282 25 V HA -0.406 3.717 4.120 0.006 0.000 0.249 25 V C 2.731 178.773 176.094 -0.086 0.000 1.057 25 V CA 2.115 64.341 62.300 -0.124 0.000 1.032 25 V CB -1.698 30.113 31.823 -0.021 0.000 0.645 25 V HN 0.553 nan 8.190 nan 0.000 0.447 26 A N 0.195 123.016 122.820 0.002 0.000 1.873 26 A HA -0.226 4.098 4.320 0.006 0.000 0.218 26 A C 2.140 179.718 177.584 -0.010 0.000 1.193 26 A CA 2.251 54.296 52.037 0.015 0.000 0.629 26 A CB -0.588 18.448 19.000 0.060 0.000 0.826 26 A HN 0.447 nan 8.150 nan 0.000 0.447 27 I N -0.175 120.388 120.570 -0.011 0.000 2.087 27 I HA -0.298 3.875 4.170 0.006 0.000 0.240 27 I C 2.579 178.641 176.117 -0.093 0.000 1.054 27 I CA 1.679 62.965 61.300 -0.024 0.000 1.311 27 I CB -1.453 36.522 38.000 -0.041 0.000 1.024 27 I HN 0.324 nan 8.210 nan 0.000 0.402 28 L N 0.288 121.375 121.223 -0.227 0.000 2.046 28 L HA -0.229 4.115 4.340 0.006 0.000 0.208 28 L C 2.428 179.238 176.870 -0.099 0.000 1.077 28 L CA 1.311 56.014 54.840 -0.228 0.000 0.747 28 L CB -0.773 41.063 42.059 -0.372 0.000 0.896 28 L HN 0.296 nan 8.230 nan 0.000 0.432 29 N N 0.527 119.179 118.700 -0.080 0.000 2.025 29 N HA -0.191 4.553 4.740 0.006 0.000 0.194 29 N C 1.898 177.410 175.510 0.002 0.000 1.044 29 N CA 1.779 54.810 53.050 -0.031 0.000 0.851 29 N CB -0.549 37.923 38.487 -0.024 0.000 1.036 29 N HN 0.309 nan 8.380 nan 0.000 0.422 30 A N 0.820 123.643 122.820 0.006 0.000 1.903 30 A HA -0.161 4.162 4.320 0.006 0.000 0.219 30 A C 2.230 179.849 177.584 0.059 0.000 1.191 30 A CA 1.475 53.527 52.037 0.024 0.000 0.638 30 A CB -0.896 18.112 19.000 0.012 0.000 0.823 30 A HN 0.308 nan 8.150 nan 0.000 0.451 31 L N -0.296 120.971 121.223 0.073 0.000 2.201 31 L HA -0.068 4.276 4.340 0.006 0.000 0.212 31 L C 2.163 179.146 176.870 0.189 0.000 1.105 31 L CA 2.504 57.425 54.840 0.136 0.000 0.775 31 L CB -0.448 41.714 42.059 0.171 0.000 0.913 31 L HN 0.612 nan 8.230 nan 0.000 0.440 32 E N -0.222 120.055 120.200 0.129 0.000 2.046 32 E HA -0.238 4.115 4.350 0.006 0.000 0.190 32 E C 1.956 178.623 176.600 0.111 0.000 0.982 32 E CA 1.265 57.745 56.400 0.133 0.000 0.800 32 E CB -0.151 29.583 29.700 0.058 0.000 0.756 32 E HN 0.751 nan 8.360 nan 0.000 0.449 33 E N -0.307 119.935 120.200 0.071 0.000 2.204 33 E HA -0.252 4.102 4.350 0.006 0.000 0.195 33 E C 1.983 178.603 176.600 0.033 0.000 0.990 33 E CA 0.971 57.397 56.400 0.043 0.000 0.821 33 E CB -0.566 29.152 29.700 0.030 0.000 0.750 33 E HN 0.419 nan 8.360 nan 0.000 0.477 34 Y N 2.211 122.476 120.300 -0.058 0.000 2.145 34 Y HA -0.225 4.329 4.550 0.006 0.000 0.286 34 Y C 2.141 177.960 175.900 -0.136 0.000 1.145 34 Y CA 1.938 59.959 58.100 -0.131 0.000 1.148 34 Y CB -0.252 38.073 38.460 -0.225 0.000 0.981 34 Y HN 0.072 nan 8.280 nan 0.000 0.507 35 H N -0.115 118.912 119.070 -0.071 0.000 2.545 35 H HA -0.027 4.533 4.556 0.006 0.000 0.282 35 H C 0.767 176.002 175.328 -0.156 0.000 1.020 35 H CA 1.096 57.059 56.048 -0.143 0.000 1.243 35 H CB -0.124 29.651 29.762 0.022 0.000 1.377 35 H HN 0.443 nan 8.280 nan 0.000 0.581 36 N N 0.137 118.811 118.700 -0.044 0.000 2.322 36 N HA 0.048 4.792 4.740 0.006 0.000 0.194 36 N C 0.693 176.151 175.510 -0.087 0.000 1.126 36 N CA 0.166 53.189 53.050 -0.044 0.000 0.845 36 N CB 0.320 38.799 38.487 -0.012 0.000 0.976 36 N HN 0.331 nan 8.380 nan 0.000 0.475 37 M N -0.168 119.326 119.600 -0.176 0.000 2.771 37 M HA 0.186 4.670 4.480 0.006 0.000 0.341 37 M C 0.887 177.095 176.300 -0.153 0.000 1.226 37 M CA -0.129 55.075 55.300 -0.160 0.000 0.955 37 M CB 0.312 32.799 32.600 -0.189 0.000 1.318 37 M HN -0.090 nan 8.290 nan 0.000 0.514 38 S N 0.689 116.315 115.700 -0.123 0.000 2.402 38 S HA -0.175 4.298 4.470 0.006 0.000 0.233 38 S C 1.715 176.285 174.600 -0.049 0.000 1.030 38 S CA 1.511 59.661 58.200 -0.084 0.000 1.003 38 S CB -0.102 63.066 63.200 -0.053 0.000 0.813 38 S HN 0.487 nan 8.310 nan 0.000 0.477 39 E N 1.507 121.683 120.200 -0.039 0.000 2.481 39 E HA 0.198 4.552 4.350 0.006 0.000 0.195 39 E C 0.397 176.990 176.600 -0.013 0.000 1.047 39 E CA -0.068 56.320 56.400 -0.020 0.000 0.867 39 E CB -0.045 29.646 29.700 -0.014 0.000 0.858 39 E HN 0.252 nan 8.360 nan 0.000 0.513 40 S N 0.106 115.793 115.700 -0.021 0.000 2.589 40 S HA 0.155 4.629 4.470 0.006 0.000 0.265 40 S C 0.160 174.768 174.600 0.012 0.000 1.342 40 S CA 0.012 58.210 58.200 -0.004 0.000 1.005 40 S CB 0.697 63.892 63.200 -0.010 0.000 0.909 40 S HN 0.417 nan 8.310 nan 0.000 0.555 41 S N 0.776 116.493 115.700 0.028 0.000 2.600 41 S HA 0.177 4.651 4.470 0.006 0.000 0.265 41 S C 1.269 175.901 174.600 0.054 0.000 1.325 41 S CA -0.841 57.383 58.200 0.040 0.000 1.002 41 S CB 0.561 63.789 63.200 0.047 0.000 0.921 41 S HN 0.376 nan 8.310 nan 0.000 0.554 42 V N 1.896 121.845 119.914 0.059 0.000 2.427 42 V HA -0.125 3.998 4.120 0.006 0.000 0.248 42 V C 2.510 178.655 176.094 0.085 0.000 1.051 42 V CA 1.582 63.927 62.300 0.075 0.000 1.048 42 V CB -1.007 30.854 31.823 0.064 0.000 0.666 42 V HN 0.799 nan 8.190 nan 0.000 0.456 43 V N -0.058 119.895 119.914 0.064 0.000 2.332 43 V HA -0.216 3.908 4.120 0.006 0.000 0.248 43 V C 2.617 178.758 176.094 0.079 0.000 1.055 43 V CA 1.898 64.223 62.300 0.042 0.000 1.038 43 V CB -0.591 31.288 31.823 0.095 0.000 0.651 43 V HN 0.565 nan 8.190 nan 0.000 0.450 44 E N 0.088 120.338 120.200 0.083 0.000 2.106 44 E HA -0.164 4.190 4.350 0.006 0.000 0.192 44 E C 2.245 178.902 176.600 0.095 0.000 0.984 44 E CA 0.837 57.285 56.400 0.079 0.000 0.806 44 E CB -0.209 29.526 29.700 0.060 0.000 0.750 44 E HN 0.604 nan 8.360 nan 0.000 0.458 45 K N 0.214 120.689 120.400 0.124 0.000 2.057 45 K HA -0.169 4.155 4.320 0.006 0.000 0.207 45 K C 2.214 178.941 176.600 0.212 0.000 1.049 45 K CA 1.067 57.487 56.287 0.222 0.000 0.931 45 K CB -0.353 32.286 32.500 0.231 0.000 0.714 45 K HN 0.142 nan 8.250 nan 0.000 0.440 46 Y N 2.088 122.411 120.300 0.038 0.000 2.145 46 Y HA -0.180 4.374 4.550 0.006 0.000 0.286 46 Y C 1.920 177.809 175.900 -0.018 0.000 1.145 46 Y CA 1.297 59.390 58.100 -0.012 0.000 1.148 46 Y CB -0.314 38.050 38.460 -0.161 0.000 0.981 46 Y HN -0.084 nan 8.280 nan 0.000 0.507 47 L N 0.130 121.306 121.223 -0.079 0.000 2.083 47 L HA -0.222 4.121 4.340 0.006 0.000 0.209 47 L C 2.468 179.255 176.870 -0.138 0.000 1.083 47 L CA 1.741 56.519 54.840 -0.104 0.000 0.752 47 L CB -0.570 41.514 42.059 0.041 0.000 0.899 47 L HN 0.141 nan 8.230 nan 0.000 0.433 48 K N 0.838 121.198 120.400 -0.067 0.000 2.057 48 K HA -0.140 4.184 4.320 0.006 0.000 0.207 48 K C 1.974 178.436 176.600 -0.230 0.000 1.049 48 K CA 1.434 57.688 56.287 -0.055 0.000 0.931 48 K CB -0.356 32.218 32.500 0.125 0.000 0.714 48 K HN 0.149 nan 8.250 nan 0.000 0.440 49 L N 0.643 121.642 121.223 -0.374 0.000 1.989 49 L HA -0.237 4.107 4.340 0.006 0.000 0.211 49 L C 2.604 178.951 176.870 -0.872 0.000 1.071 49 L CA 1.917 56.380 54.840 -0.629 0.000 0.749 49 L CB -0.656 41.090 42.059 -0.522 0.000 0.890 49 L HN 0.271 nan 8.230 nan 0.000 0.431 50 K N 0.443 120.347 120.400 -0.826 0.000 2.034 50 K HA -0.300 4.023 4.320 0.006 0.000 0.214 50 K C 1.820 178.146 176.600 -0.458 0.000 1.051 50 K CA 2.369 58.236 56.287 -0.700 0.000 0.931 50 K CB -0.208 32.110 32.500 -0.302 0.000 0.715 50 K HN 0.190 nan 8.250 nan 0.000 0.446 51 D N 0.309 120.535 120.400 -0.290 0.000 2.103 51 D HA -0.191 4.453 4.640 0.006 0.000 0.190 51 D C 1.835 178.025 176.300 -0.182 0.000 0.997 51 D CA 1.934 55.832 54.000 -0.169 0.000 0.833 51 D CB -0.123 40.614 40.800 -0.105 0.000 0.961 51 D HN 0.338 nan 8.370 nan 0.000 0.447 52 I N 0.000 120.433 120.570 -0.229 0.000 2.315 52 I HA -0.292 3.882 4.170 0.006 0.000 0.251 52 I C 2.104 178.088 176.117 -0.222 0.000 1.125 52 I CA 1.215 62.407 61.300 -0.180 0.000 1.392 52 I CB -0.439 37.435 38.000 -0.209 0.000 1.065 52 I HN 0.140 nan 8.210 nan 0.000 0.424 53 N N 0.857 119.297 118.700 -0.434 0.000 2.250 53 N HA -0.131 4.612 4.740 0.006 0.000 0.181 53 N C 1.625 177.046 175.510 -0.150 0.000 1.017 53 N CA 0.937 53.757 53.050 -0.383 0.000 0.866 53 N CB 0.050 38.120 38.487 -0.695 0.000 0.985 53 N HN 0.164 nan 8.380 nan 0.000 0.429 54 N N 0.171 118.794 118.700 -0.129 0.000 2.244 54 N HA -0.032 4.711 4.740 0.006 0.000 0.183 54 N C 1.391 176.905 175.510 0.007 0.000 1.016 54 N CA 0.559 53.586 53.050 -0.037 0.000 0.866 54 N CB -0.107 38.361 38.487 -0.032 0.000 0.980 54 N HN 0.341 nan 8.380 nan 0.000 0.430 55 L N 0.091 121.318 121.223 0.006 0.000 2.156 55 L HA -0.056 4.288 4.340 0.006 0.000 0.208 55 L C 1.937 178.885 176.870 0.129 0.000 1.095 55 L CA 0.893 55.772 54.840 0.064 0.000 0.770 55 L CB -0.357 41.736 42.059 0.055 0.000 0.914 55 L HN 0.108 nan 8.230 nan 0.000 0.439 56 T N -0.738 113.885 114.554 0.116 0.000 2.851 56 T HA -0.112 4.242 4.350 0.006 0.000 0.262 56 T C 1.343 176.151 174.700 0.180 0.000 1.043 56 T CA 1.392 63.596 62.100 0.174 0.000 1.140 56 T CB -0.211 68.769 68.868 0.186 0.000 0.872 56 T HN 0.505 nan 8.240 nan 0.000 0.446 57 D N 1.145 121.613 120.400 0.114 0.000 2.277 57 D HA -0.039 4.604 4.640 0.006 0.000 0.208 57 D C 1.762 178.125 176.300 0.104 0.000 0.962 57 D CA 0.390 54.455 54.000 0.108 0.000 0.865 57 D CB -0.630 40.213 40.800 0.071 0.000 0.939 57 D HN 0.170 nan 8.370 nan 0.000 0.510 58 N N -0.383 118.377 118.700 0.101 0.000 2.244 58 N HA -0.225 4.519 4.740 0.006 0.000 0.183 58 N C 1.441 177.019 175.510 0.112 0.000 1.016 58 N CA 0.884 53.980 53.050 0.077 0.000 0.866 58 N CB -0.460 38.065 38.487 0.062 0.000 0.980 58 N HN 0.452 nan 8.380 nan 0.000 0.430 59 Y N 0.456 120.816 120.300 0.100 0.000 2.184 59 Y HA 0.016 4.570 4.550 0.006 0.000 0.290 59 Y C 1.911 177.917 175.900 0.177 0.000 1.129 59 Y CA 1.293 59.508 58.100 0.191 0.000 1.144 59 Y CB -0.184 38.411 38.460 0.224 0.000 0.995 59 Y HN 0.023 nan 8.280 nan 0.000 0.513 60 L N 0.424 121.886 121.223 0.398 0.000 2.131 60 L HA -0.204 4.139 4.340 0.006 0.000 0.210 60 L C 2.044 178.963 176.870 0.082 0.000 1.092 60 L CA 1.519 56.520 54.840 0.268 0.000 0.759 60 L CB -0.598 41.585 42.059 0.207 0.000 0.903 60 L HN 0.257 nan 8.230 nan 0.000 0.435 61 N N -0.906 117.811 118.700 0.028 0.000 2.300 61 N HA -0.116 4.627 4.740 0.006 0.000 0.179 61 N C 1.685 177.107 175.510 -0.147 0.000 1.016 61 N CA 1.261 54.286 53.050 -0.041 0.000 0.876 61 N CB 0.119 38.588 38.487 -0.029 0.000 0.979 61 N HN 0.120 nan 8.380 nan 0.000 0.432 62 T N -1.122 113.268 114.554 -0.274 0.000 2.942 62 T HA 0.002 4.356 4.350 0.006 0.000 0.265 62 T C -0.241 173.996 174.700 -0.772 0.000 1.062 62 T CA 1.015 62.769 62.100 -0.576 0.000 1.139 62 T CB -0.100 68.272 68.868 -0.827 0.000 0.883 62 T HN 0.209 nan 8.240 nan 0.000 0.468 63 Y N 1.165 121.283 120.300 -0.304 0.000 2.562 63 Y HA 0.418 4.972 4.550 0.006 0.000 0.363 63 Y C 1.041 176.865 175.900 -0.127 0.000 0.991 63 Y CA -1.213 56.721 58.100 -0.277 0.000 1.121 63 Y CB 0.215 38.364 38.460 -0.519 0.000 1.159 63 Y HN -0.044 nan 8.280 nan 0.000 0.651 64 K N 0.489 120.898 120.400 0.015 0.000 2.281 64 K HA -0.145 4.179 4.320 0.006 0.000 0.203 64 K C 0.918 177.546 176.600 0.046 0.000 1.046 64 K CA 1.349 57.654 56.287 0.030 0.000 0.938 64 K CB 0.099 32.598 32.500 -0.000 0.000 0.737 64 K HN 0.510 nan 8.250 nan 0.000 0.458 65 K N 0.464 120.894 120.400 0.050 0.000 2.353 65 K HA 0.096 4.420 4.320 0.006 0.000 0.195 65 K C 0.587 177.213 176.600 0.044 0.000 1.031 65 K CA -0.167 56.144 56.287 0.039 0.000 1.079 65 K CB 0.737 33.253 32.500 0.026 0.000 0.857 65 K HN -0.107 nan 8.250 nan 0.000 0.535 66 S N 0.814 116.559 115.700 0.075 0.000 2.554 66 S HA -0.014 4.460 4.470 0.006 0.000 0.290 66 S C 1.427 176.040 174.600 0.023 0.000 1.309 66 S CA 0.109 58.344 58.200 0.059 0.000 1.047 66 S CB 0.676 63.977 63.200 0.169 0.000 0.828 66 S HN 0.454 nan 8.310 nan 0.000 0.509 67 G N 3.668 112.449 108.800 -0.032 0.000 2.534 67 G HA2 -0.086 3.878 3.960 0.006 0.000 0.217 67 G HA3 -0.086 3.878 3.960 0.006 0.000 0.217 67 G C 1.416 176.265 174.900 -0.085 0.000 1.128 67 G CA 0.027 45.091 45.100 -0.059 0.000 0.784 67 G HN 0.785 nan 8.290 nan 0.000 0.542 68 R N 0.167 120.599 120.500 -0.114 0.000 2.189 68 R HA 0.002 4.346 4.340 0.006 0.000 0.218 68 R C 2.024 178.254 176.300 -0.116 0.000 1.074 68 R CA 0.669 56.645 56.100 -0.207 0.000 0.991 68 R CB -0.168 29.866 30.300 -0.443 0.000 0.883 68 R HN 0.203 nan 8.270 nan 0.000 0.457 69 N N 1.462 120.159 118.700 -0.005 0.000 2.094 69 N HA -0.206 4.538 4.740 0.006 0.000 0.191 69 N C 1.525 177.042 175.510 0.010 0.000 1.023 69 N CA 1.257 54.334 53.050 0.044 0.000 0.857 69 N CB -0.169 38.372 38.487 0.090 0.000 1.013 69 N HN 0.227 nan 8.380 nan 0.000 0.426 70 K N 0.486 120.882 120.400 -0.007 0.000 2.032 70 K HA -0.059 4.265 4.320 0.006 0.000 0.209 70 K C 1.822 178.408 176.600 -0.023 0.000 1.048 70 K CA 1.450 57.730 56.287 -0.011 0.000 0.927 70 K CB -0.121 32.372 32.500 -0.012 0.000 0.712 70 K HN 0.158 nan 8.250 nan 0.000 0.441 71 A N 1.099 123.898 122.820 -0.035 0.000 1.929 71 A HA -0.042 4.281 4.320 0.006 0.000 0.216 71 A C 2.086 179.661 177.584 -0.016 0.000 1.176 71 A CA 0.886 52.901 52.037 -0.036 0.000 0.628 71 A CB -0.438 18.538 19.000 -0.042 0.000 0.816 71 A HN 0.309 nan 8.150 nan 0.000 0.444 72 L N -0.554 120.654 121.223 -0.025 0.000 2.131 72 L HA -0.173 4.170 4.340 0.006 0.000 0.210 72 L C 2.363 179.288 176.870 0.091 0.000 1.092 72 L CA 1.139 56.006 54.840 0.046 0.000 0.759 72 L CB -0.386 41.660 42.059 -0.021 0.000 0.903 72 L HN 0.290 nan 8.230 nan 0.000 0.435 73 K N 0.167 120.585 120.400 0.029 0.000 2.155 73 K HA -0.163 4.160 4.320 0.006 0.000 0.203 73 K C 2.043 178.613 176.600 -0.051 0.000 1.052 73 K CA 0.909 57.199 56.287 0.005 0.000 0.948 73 K CB -0.056 32.443 32.500 -0.001 0.000 0.728 73 K HN 0.086 nan 8.250 nan 0.000 0.448 74 K N 0.899 121.243 120.400 -0.095 0.000 2.025 74 K HA -0.103 4.221 4.320 0.006 0.000 0.207 74 K C 1.915 178.256 176.600 -0.433 0.000 1.049 74 K CA 0.841 56.965 56.287 -0.272 0.000 0.933 74 K CB -0.502 31.831 32.500 -0.279 0.000 0.714 74 K HN -0.030 nan 8.250 nan 0.000 0.438 75 F N 1.900 121.624 119.950 -0.376 0.000 2.115 75 F HA -0.259 4.271 4.527 0.006 0.000 0.300 75 F C 1.472 177.204 175.800 -0.113 0.000 1.092 75 F CA 1.879 59.744 58.000 -0.226 0.000 1.245 75 F CB -0.184 38.772 39.000 -0.072 0.000 0.995 75 F HN 0.004 nan 8.300 nan 0.000 0.481 76 K N -0.038 120.246 120.400 -0.193 0.000 2.147 76 K HA -0.172 4.152 4.320 0.006 0.000 0.205 76 K C 1.912 178.456 176.600 -0.093 0.000 1.049 76 K CA 1.671 57.835 56.287 -0.205 0.000 0.936 76 K CB -0.270 32.198 32.500 -0.053 0.000 0.722 76 K HN 0.448 nan 8.250 nan 0.000 0.446 77 E N -0.337 119.803 120.200 -0.100 0.000 2.208 77 E HA -0.145 4.209 4.350 0.006 0.000 0.193 77 E C 1.543 178.213 176.600 0.116 0.000 0.988 77 E CA 0.801 57.196 56.400 -0.009 0.000 0.828 77 E CB 0.034 29.705 29.700 -0.047 0.000 0.763 77 E HN 0.317 nan 8.360 nan 0.000 0.478 78 Y N 0.676 120.959 120.300 -0.028 0.000 2.263 78 Y HA -0.062 4.491 4.550 0.006 0.000 0.292 78 Y C 2.129 177.979 175.900 -0.083 0.000 1.130 78 Y CA 0.336 58.421 58.100 -0.025 0.000 1.179 78 Y CB -0.687 37.790 38.460 0.029 0.000 0.998 78 Y HN 0.004 nan 8.280 nan 0.000 0.532 79 L N -0.850 120.334 121.223 -0.065 0.000 2.043 79 L HA -0.269 4.075 4.340 0.006 0.000 0.212 79 L C 2.281 179.283 176.870 0.220 0.000 1.075 79 L CA 1.958 56.754 54.840 -0.074 0.000 0.752 79 L CB -1.102 40.772 42.059 -0.307 0.000 0.891 79 L HN 0.145 nan 8.230 nan 0.000 0.432 80 T N -0.580 114.107 114.554 0.222 0.000 2.777 80 T HA -0.152 4.202 4.350 0.006 0.000 0.266 80 T C 1.948 176.710 174.700 0.103 0.000 1.040 80 T CA 1.272 63.453 62.100 0.135 0.000 1.141 80 T CB -0.159 68.769 68.868 0.099 0.000 0.868 80 T HN 0.216 nan 8.240 nan 0.000 0.444 81 M N 0.738 120.410 119.600 0.121 0.000 2.149 81 M HA -0.142 4.342 4.480 0.006 0.000 0.261 81 M C 2.404 178.753 176.300 0.081 0.000 1.064 81 M CA 1.489 56.848 55.300 0.097 0.000 1.102 81 M CB -0.278 32.392 32.600 0.118 0.000 1.369 81 M HN 0.127 nan 8.290 nan 0.000 0.408 82 E N 0.242 120.498 120.200 0.093 0.000 2.150 82 E HA -0.113 4.241 4.350 0.006 0.000 0.193 82 E C 1.681 178.347 176.600 0.110 0.000 0.985 82 E CA 1.125 57.574 56.400 0.080 0.000 0.814 82 E CB -0.158 29.553 29.700 0.019 0.000 0.752 82 E HN 0.303 nan 8.360 nan 0.000 0.466 83 V N 0.943 120.943 119.914 0.144 0.000 2.287 83 V HA -0.296 3.828 4.120 0.006 0.000 0.248 83 V C 2.492 178.645 176.094 0.098 0.000 1.053 83 V CA 1.873 64.277 62.300 0.173 0.000 1.027 83 V CB -0.637 31.279 31.823 0.156 0.000 0.646 83 V HN 0.324 nan 8.190 nan 0.000 0.447 84 L N -0.396 120.859 121.223 0.052 0.000 2.042 84 L HA -0.171 4.172 4.340 0.006 0.000 0.210 84 L C 2.828 179.701 176.870 0.005 0.000 1.076 84 L CA 1.462 56.298 54.840 -0.006 0.000 0.749 84 L CB -0.645 41.396 42.059 -0.030 0.000 0.893 84 L HN 0.354 nan 8.230 nan 0.000 0.432 85 E N 0.187 120.409 120.200 0.037 0.000 2.072 85 E HA -0.161 4.193 4.350 0.006 0.000 0.191 85 E C 2.358 178.992 176.600 0.058 0.000 0.985 85 E CA 1.013 57.439 56.400 0.043 0.000 0.801 85 E CB -0.280 29.456 29.700 0.060 0.000 0.750 85 E HN 0.474 nan 8.360 nan 0.000 0.452 86 L N 0.865 122.141 121.223 0.089 0.000 1.989 86 L HA -0.199 4.145 4.340 0.006 0.000 0.211 86 L C 2.739 179.648 176.870 0.065 0.000 1.071 86 L CA 1.495 56.395 54.840 0.100 0.000 0.749 86 L CB -0.512 41.636 42.059 0.148 0.000 0.890 86 L HN 0.098 nan 8.230 nan 0.000 0.431 87 K N 0.178 120.608 120.400 0.050 0.000 2.097 87 K HA -0.187 4.136 4.320 0.006 0.000 0.206 87 K C 1.797 178.400 176.600 0.005 0.000 1.049 87 K CA 1.662 57.965 56.287 0.027 0.000 0.933 87 K CB 0.015 32.521 32.500 0.011 0.000 0.717 87 K HN 0.267 nan 8.250 nan 0.000 0.442 88 N N 0.974 119.669 118.700 -0.008 0.000 2.396 88 N HA -0.068 4.675 4.740 0.006 0.000 0.180 88 N C 0.692 176.203 175.510 0.001 0.000 1.028 88 N CA 0.732 53.772 53.050 -0.017 0.000 0.893 88 N CB -0.023 38.448 38.487 -0.027 0.000 0.967 88 N HN 0.231 nan 8.380 nan 0.000 0.440 89 N N -0.352 118.358 118.700 0.016 0.000 2.235 89 N HA 0.067 4.810 4.740 0.006 0.000 0.209 89 N C -0.015 175.510 175.510 0.025 0.000 1.122 89 N CA 0.151 53.214 53.050 0.022 0.000 0.845 89 N CB 0.438 38.943 38.487 0.031 0.000 1.004 89 N HN 0.158 nan 8.380 nan 0.000 0.499 90 S N -0.621 115.095 115.700 0.026 0.000 2.741 90 S HA 0.258 4.732 4.470 0.006 0.000 0.247 90 S C 0.096 174.711 174.600 0.026 0.000 1.050 90 S CA -0.539 57.679 58.200 0.030 0.000 1.025 90 S CB 0.217 63.442 63.200 0.040 0.000 0.897 90 S HN -0.111 nan 8.310 nan 0.000 0.508 91 L N 2.796 124.029 121.223 0.018 0.000 2.410 91 L HA 0.601 4.945 4.340 0.006 0.000 0.273 91 L C 0.492 177.371 176.870 0.014 0.000 1.152 91 L CA 0.994 55.843 54.840 0.014 0.000 0.855 91 L CB 0.770 42.833 42.059 0.005 0.000 1.129 91 L HN 0.476 nan 8.230 nan 0.000 0.463 92 T N 4.815 119.378 114.554 0.015 0.000 2.932 92 T HA 0.585 4.939 4.350 0.006 0.000 0.318 92 T C -2.929 171.777 174.700 0.010 0.000 1.265 92 T CA -1.485 60.622 62.100 0.013 0.000 1.036 92 T CB 2.095 70.973 68.868 0.016 0.000 1.209 92 T HN 0.306 nan 8.240 nan 0.000 0.484 93 P HA 0.251 nan 4.420 nan 0.000 0.271 93 P C 0.454 177.753 177.300 -0.001 0.000 1.216 93 P CA -0.294 62.808 63.100 0.004 0.000 0.771 93 P CB 0.479 32.179 31.700 0.000 0.000 0.864 94 V N 0.989 120.906 119.914 0.006 0.000 2.999 94 V HA 0.109 4.232 4.120 0.006 0.000 0.307 94 V C 0.435 176.509 176.094 -0.033 0.000 1.084 94 V CA -0.404 61.898 62.300 0.003 0.000 1.155 94 V CB -0.591 31.245 31.823 0.023 0.000 0.975 94 V HN 0.350 nan 8.190 nan 0.000 0.490 95 E N 2.120 122.301 120.200 -0.031 0.000 2.502 95 E HA 0.086 4.439 4.350 0.006 0.000 0.261 95 E C 0.094 176.613 176.600 -0.136 0.000 0.974 95 E CA 0.574 56.937 56.400 -0.062 0.000 0.936 95 E CB 0.114 29.805 29.700 -0.016 0.000 0.926 95 E HN 0.667 nan 8.360 nan 0.000 0.459 96 K N 3.221 123.457 120.400 -0.273 0.000 2.758 96 K HA 0.160 4.484 4.320 0.006 0.000 0.250 96 K C -0.566 175.850 176.600 -0.306 0.000 1.268 96 K CA -0.243 55.639 56.287 -0.674 0.000 1.228 96 K CB -0.095 31.780 32.500 -1.042 0.000 1.715 96 K HN 0.343 nan 8.250 nan 0.000 0.334 97 N N 1.588 120.266 118.700 -0.037 0.000 2.361 97 N HA 0.338 5.081 4.740 0.006 0.000 0.302 97 N C -1.046 174.533 175.510 0.114 0.000 1.074 97 N CA -0.534 52.567 53.050 0.085 0.000 0.850 97 N CB 2.177 40.722 38.487 0.097 0.000 1.228 97 N HN 0.181 nan 8.380 nan 0.000 0.491 98 L N 1.959 123.276 121.223 0.158 0.000 2.349 98 L HA 0.382 4.726 4.340 0.006 0.000 0.278 98 L C -0.735 176.137 176.870 0.004 0.000 0.996 98 L CA -0.588 54.244 54.840 -0.014 0.000 0.825 98 L CB 1.000 43.091 42.059 0.053 0.000 1.243 98 L HN 0.535 nan 8.230 nan 0.000 0.412 99 H N 4.454 123.377 119.070 -0.244 0.000 2.459 99 H HA 0.505 5.064 4.556 0.006 0.000 0.332 99 H C -1.225 173.838 175.328 -0.442 0.000 1.094 99 H CA -0.638 55.385 56.048 -0.042 0.000 1.224 99 H CB 1.605 31.583 29.762 0.360 0.000 1.449 99 H HN 0.359 nan 8.280 nan 0.000 0.484 100 F N 1.781 121.830 119.950 0.165 0.000 2.611 100 F HA 0.531 5.062 4.527 0.006 0.000 0.324 100 F C -0.310 175.707 175.800 0.363 0.000 1.061 100 F CA -0.893 57.189 58.000 0.135 0.000 0.954 100 F CB 1.505 40.511 39.000 0.009 0.000 1.301 100 F HN 0.258 nan 8.300 nan 0.000 0.482 101 I N 1.212 122.159 120.570 0.628 0.000 2.499 101 I HA 0.247 4.421 4.170 0.006 0.000 0.288 101 I C -1.646 174.789 176.117 0.530 0.000 1.048 101 I CA -0.471 61.148 61.300 0.532 0.000 1.062 101 I CB 2.193 40.452 38.000 0.432 0.000 1.238 101 I HN 0.525 nan 8.210 nan 0.000 0.426 102 W N 8.938 130.394 121.300 0.261 0.000 2.631 102 W HA 0.592 5.256 4.660 0.006 0.000 0.321 102 W C -1.714 174.942 176.519 0.228 0.000 1.004 102 W CA -0.582 56.889 57.345 0.209 0.000 1.291 102 W CB 1.671 31.226 29.460 0.158 0.000 1.300 102 W HN 0.360 nan 8.180 nan 0.000 0.422 103 I N 1.887 122.278 120.570 -0.298 0.000 2.740 103 I HA 0.905 5.079 4.170 0.006 0.000 0.303 103 I C 0.861 176.818 176.117 -0.265 0.000 1.044 103 I CA -0.479 60.741 61.300 -0.133 0.000 1.064 103 I CB 2.059 40.049 38.000 -0.015 0.000 1.249 103 I HN 0.601 nan 8.210 nan 0.000 0.433 104 G N 2.043 110.793 108.800 -0.084 0.000 2.157 104 G HA2 0.244 4.208 3.960 0.006 0.000 0.239 104 G HA3 0.244 4.208 3.960 0.006 0.000 0.239 104 G C 0.271 175.244 174.900 0.121 0.000 0.982 104 G CA -0.079 44.995 45.100 -0.043 0.000 0.650 104 G HN 1.989 nan 8.290 nan 0.000 0.527 105 G N -1.559 107.429 108.800 0.313 0.000 2.320 105 G HA2 0.546 4.510 3.960 0.006 0.000 0.297 105 G HA3 0.546 4.510 3.960 0.006 0.000 0.297 105 G C -0.751 174.516 174.900 0.611 0.000 1.344 105 G CA 0.219 45.626 45.100 0.511 0.000 0.851 105 G HN 0.786 nan 8.290 nan 0.000 0.567 106 Q N -0.209 119.867 119.800 0.460 0.000 2.300 106 Q HA 0.349 4.693 4.340 0.006 0.000 0.280 106 Q C 0.495 176.623 176.000 0.213 0.000 1.033 106 Q CA -0.311 55.617 55.803 0.209 0.000 0.903 106 Q CB 0.795 29.563 28.738 0.050 0.000 1.195 106 Q HN 0.592 nan 8.270 nan 0.000 0.386 107 I N 4.108 124.651 120.570 -0.045 0.000 2.648 107 I HA -0.033 4.141 4.170 0.006 0.000 0.284 107 I C 0.247 176.125 176.117 -0.399 0.000 1.153 107 I CA 0.146 61.112 61.300 -0.555 0.000 1.426 107 I CB 0.442 38.191 38.000 -0.419 0.000 1.381 107 I HN 0.705 nan 8.210 nan 0.000 0.571 108 N N 4.754 123.132 118.700 -0.536 0.000 2.483 108 N HA 0.003 4.747 4.740 0.006 0.000 0.269 108 N C 0.149 175.520 175.510 -0.231 0.000 1.209 108 N CA -0.384 52.495 53.050 -0.285 0.000 0.969 108 N CB 1.095 39.442 38.487 -0.233 0.000 1.173 108 N HN 0.619 nan 8.380 nan 0.000 0.475 109 D N 0.873 121.196 120.400 -0.129 0.000 2.224 109 D HA -0.077 4.567 4.640 0.006 0.000 0.205 109 D C 1.421 177.692 176.300 -0.047 0.000 0.965 109 D CA 1.215 55.164 54.000 -0.087 0.000 0.852 109 D CB -0.234 40.535 40.800 -0.051 0.000 0.947 109 D HN 0.559 nan 8.370 nan 0.000 0.494 110 T N 0.895 115.429 114.554 -0.032 0.000 2.607 110 T HA -0.210 4.144 4.350 0.006 0.000 0.267 110 T C 2.079 176.819 174.700 0.067 0.000 1.049 110 T CA 1.931 64.069 62.100 0.064 0.000 1.162 110 T CB -0.487 68.399 68.868 0.029 0.000 0.863 110 T HN 0.223 nan 8.240 nan 0.000 0.424 111 A N 0.934 123.661 122.820 -0.155 0.000 1.917 111 A HA -0.119 4.205 4.320 0.006 0.000 0.219 111 A C 2.342 179.845 177.584 -0.136 0.000 1.182 111 A CA 1.612 53.513 52.037 -0.228 0.000 0.633 111 A CB -0.921 17.786 19.000 -0.489 0.000 0.819 111 A HN 0.557 nan 8.150 nan 0.000 0.448 112 I N -0.549 119.937 120.570 -0.139 0.000 2.315 112 I HA -0.257 3.917 4.170 0.006 0.000 0.248 112 I C 2.237 178.321 176.117 -0.055 0.000 1.117 112 I CA 1.515 62.741 61.300 -0.124 0.000 1.404 112 I CB -0.448 37.478 38.000 -0.124 0.000 1.071 112 I HN 0.468 nan 8.210 nan 0.000 0.419 113 N N -0.366 118.342 118.700 0.013 0.000 2.188 113 N HA -0.189 4.555 4.740 0.006 0.000 0.184 113 N C 1.834 177.353 175.510 0.015 0.000 1.018 113 N CA 1.021 54.083 53.050 0.019 0.000 0.858 113 N CB -0.071 38.437 38.487 0.035 0.000 0.989 113 N HN 0.280 nan 8.380 nan 0.000 0.426 114 Y N 1.375 121.657 120.300 -0.030 0.000 2.133 114 Y HA -0.107 4.446 4.550 0.006 0.000 0.287 114 Y C 2.271 178.197 175.900 0.042 0.000 1.134 114 Y CA 0.812 58.920 58.100 0.013 0.000 1.133 114 Y CB -0.233 38.269 38.460 0.070 0.000 0.987 114 Y HN 0.005 nan 8.280 nan 0.000 0.502 115 I N 0.247 120.852 120.570 0.057 0.000 2.185 115 I HA -0.407 3.767 4.170 0.006 0.000 0.246 115 I C 1.860 177.957 176.117 -0.033 0.000 1.088 115 I CA 1.450 62.609 61.300 -0.235 0.000 1.347 115 I CB -0.489 37.146 38.000 -0.608 0.000 1.041 115 I HN 0.334 nan 8.210 nan 0.000 0.415 116 N N 0.474 119.141 118.700 -0.055 0.000 2.149 116 N HA -0.187 4.557 4.740 0.006 0.000 0.188 116 N C 1.822 177.290 175.510 -0.069 0.000 1.019 116 N CA 1.074 54.093 53.050 -0.053 0.000 0.857 116 N CB -0.289 38.159 38.487 -0.065 0.000 0.997 116 N HN 0.393 nan 8.380 nan 0.000 0.426 117 Q N -0.825 118.900 119.800 -0.126 0.000 2.170 117 Q HA -0.101 4.243 4.340 0.006 0.000 0.203 117 Q C 1.942 177.735 176.000 -0.345 0.000 0.976 117 Q CA 1.011 56.628 55.803 -0.310 0.000 0.858 117 Q CB -0.528 27.884 28.738 -0.544 0.000 0.907 117 Q HN 0.565 nan 8.270 nan 0.000 0.433 118 W N 1.339 122.539 121.300 -0.167 0.000 2.443 118 W HA -0.014 4.650 4.660 0.006 0.000 0.296 118 W C 2.463 178.952 176.519 -0.048 0.000 1.202 118 W CA 0.760 58.051 57.345 -0.090 0.000 1.312 118 W CB -0.130 29.386 29.460 0.094 0.000 1.120 118 W HN 0.090 nan 8.180 nan 0.000 0.536 119 K N 0.438 120.955 120.400 0.195 0.000 2.057 119 K HA -0.196 4.128 4.320 0.006 0.000 0.207 119 K C 1.318 177.951 176.600 0.054 0.000 1.049 119 K CA 1.963 58.320 56.287 0.117 0.000 0.931 119 K CB -0.285 32.251 32.500 0.059 0.000 0.714 119 K HN -0.063 nan 8.250 nan 0.000 0.440 120 D N -0.179 120.217 120.400 -0.006 0.000 2.264 120 D HA -0.080 4.564 4.640 0.006 0.000 0.208 120 D C 1.368 177.649 176.300 -0.032 0.000 0.966 120 D CA 0.730 54.704 54.000 -0.043 0.000 0.864 120 D CB 0.428 41.162 40.800 -0.110 0.000 0.933 120 D HN 0.042 nan 8.370 nan 0.000 0.499 121 V N 0.352 120.252 119.914 -0.023 0.000 3.605 121 V HA 0.112 4.236 4.120 0.006 0.000 0.284 121 V C 0.061 176.176 176.094 0.035 0.000 1.386 121 V CA 0.108 62.400 62.300 -0.012 0.000 1.053 121 V CB 0.275 32.071 31.823 -0.046 0.000 0.857 121 V HN 0.091 nan 8.190 nan 0.000 0.436 122 N N -0.068 118.677 118.700 0.075 0.000 2.918 122 N HA 0.233 4.977 4.740 0.006 0.000 0.270 122 N C 0.736 176.361 175.510 0.192 0.000 1.536 122 N CA -0.005 53.129 53.050 0.139 0.000 0.877 122 N CB 1.584 40.114 38.487 0.071 0.000 1.190 122 N HN 0.041 nan 8.380 nan 0.000 0.492 123 S N 0.613 116.398 115.700 0.143 0.000 2.453 123 S HA -0.106 4.368 4.470 0.006 0.000 0.231 123 S C 1.359 176.033 174.600 0.123 0.000 1.005 123 S CA 0.659 58.927 58.200 0.113 0.000 0.949 123 S CB 0.117 63.359 63.200 0.070 0.000 0.774 123 S HN 0.577 nan 8.310 nan 0.000 0.510 124 D N -0.548 119.952 120.400 0.167 0.000 2.340 124 D HA -0.037 4.607 4.640 0.006 0.000 0.220 124 D C -0.236 176.083 176.300 0.032 0.000 1.039 124 D CA 0.149 54.208 54.000 0.097 0.000 0.866 124 D CB -0.238 40.603 40.800 0.068 0.000 0.913 124 D HN 0.291 nan 8.370 nan 0.000 0.523 125 Y N 0.592 120.921 120.300 0.048 0.000 2.360 125 Y HA 0.348 4.902 4.550 0.007 0.000 0.337 125 Y C 0.538 176.471 175.900 0.055 0.000 1.039 125 Y CA -0.840 57.290 58.100 0.050 0.000 1.109 125 Y CB 1.922 40.420 38.460 0.063 0.000 1.201 125 Y HN -0.319 nan 8.280 nan 0.000 0.458 126 T N 3.986 118.630 114.554 0.149 0.000 2.727 126 T HA 0.291 4.644 4.350 0.006 0.000 0.295 126 T C -0.195 174.605 174.700 0.166 0.000 0.915 126 T CA -0.449 61.726 62.100 0.125 0.000 1.066 126 T CB -0.219 68.697 68.868 0.081 0.000 0.891 126 T HN 0.265 nan 8.240 nan 0.000 0.516 127 V N 5.653 125.661 119.914 0.157 0.000 2.530 127 V HA 0.316 4.440 4.120 0.006 0.000 0.282 127 V C 0.356 176.502 176.094 0.087 0.000 1.048 127 V CA -0.350 62.058 62.300 0.180 0.000 0.997 127 V CB 0.670 32.612 31.823 0.198 0.000 0.987 127 V HN 0.730 nan 8.190 nan 0.000 0.477 128 K N 4.180 124.610 120.400 0.051 0.000 2.579 128 K HA 0.512 4.836 4.320 0.006 0.000 0.250 128 K C -1.514 174.912 176.600 -0.290 0.000 0.952 128 K CA -0.644 55.493 56.287 -0.250 0.000 0.857 128 K CB 2.293 34.463 32.500 -0.549 0.000 1.123 128 K HN 0.398 nan 8.250 nan 0.000 0.433 129 V N 4.326 124.143 119.914 -0.163 0.000 2.318 129 V HA 0.275 4.399 4.120 0.006 0.000 0.271 129 V C -0.285 175.824 176.094 0.024 0.000 1.030 129 V CA -0.702 61.609 62.300 0.018 0.000 0.844 129 V CB -0.473 31.398 31.823 0.081 0.000 1.015 129 V HN 0.511 nan 8.190 nan 0.000 0.460 130 F N 6.056 126.141 119.950 0.226 0.000 2.495 130 F HA 0.506 5.036 4.527 0.006 0.000 0.365 130 F C 0.232 176.169 175.800 0.229 0.000 1.090 130 F CA -0.171 57.899 58.000 0.117 0.000 1.235 130 F CB 0.280 39.260 39.000 -0.034 0.000 1.119 130 F HN 0.625 nan 8.300 nan 0.000 0.562 131 Y N -0.254 120.181 120.300 0.226 0.000 2.644 131 Y HA 0.642 5.196 4.550 0.006 0.000 0.338 131 Y C -1.708 174.224 175.900 0.054 0.000 1.119 131 Y CA -1.853 56.341 58.100 0.157 0.000 1.060 131 Y CB 1.392 39.978 38.460 0.210 0.000 1.294 131 Y HN 0.387 nan 8.280 nan 0.000 0.472 132 D N 0.901 121.264 120.400 -0.061 0.000 2.454 132 D HA 0.196 4.839 4.640 0.006 0.000 0.247 132 D C 0.428 176.492 176.300 -0.393 0.000 1.129 132 D CA -0.043 53.835 54.000 -0.204 0.000 0.877 132 D CB 1.596 42.382 40.800 -0.024 0.000 1.082 132 D HN 0.722 nan 8.370 nan 0.000 0.537 133 S N 3.012 118.544 115.700 -0.280 0.000 2.507 133 S HA -0.118 4.356 4.470 0.006 0.000 0.235 133 S C 0.931 175.441 174.600 -0.150 0.000 0.988 133 S CA 0.473 58.612 58.200 -0.102 0.000 0.944 133 S CB -0.091 63.236 63.200 0.212 0.000 0.762 133 S HN 0.340 nan 8.310 nan 0.000 0.526 134 N N 1.658 120.266 118.700 -0.154 0.000 2.270 134 N HA 0.426 5.169 4.740 0.006 0.000 0.198 134 N C 0.206 175.674 175.510 -0.070 0.000 1.117 134 N CA 0.653 53.679 53.050 -0.040 0.000 0.845 134 N CB 0.810 39.309 38.487 0.020 0.000 0.980 134 N HN 0.565 nan 8.380 nan 0.000 0.486 135 A N -0.572 122.101 122.820 -0.245 0.000 3.106 135 A HA 0.333 4.657 4.320 0.006 0.000 0.227 135 A C -0.109 177.383 177.584 -0.154 0.000 0.920 135 A CA -0.421 51.526 52.037 -0.152 0.000 1.088 135 A CB -0.675 18.249 19.000 -0.126 0.000 1.233 135 A HN 0.066 nan 8.150 nan 0.000 0.503 136 F N -0.361 119.653 119.950 0.106 0.000 2.615 136 F HA 0.194 4.725 4.527 0.006 0.000 0.297 136 F C 1.465 177.371 175.800 0.178 0.000 1.124 136 F CA 0.931 59.009 58.000 0.131 0.000 1.451 136 F CB 0.175 39.225 39.000 0.084 0.000 1.103 136 F HN 0.336 nan 8.300 nan 0.000 0.569 137 L N -0.467 120.905 121.223 0.249 0.000 2.700 137 L HA 0.087 4.431 4.340 0.006 0.000 0.234 137 L C 1.693 178.522 176.870 -0.069 0.000 1.156 137 L CA -0.234 54.680 54.840 0.124 0.000 0.946 137 L CB -0.122 41.992 42.059 0.092 0.000 1.216 137 L HN 0.058 nan 8.230 nan 0.000 0.493 138 I N 0.418 120.945 120.570 -0.071 0.000 2.202 138 I HA -0.223 3.951 4.170 0.006 0.000 0.242 138 I C 2.213 178.166 176.117 -0.273 0.000 1.091 138 I CA 1.313 62.487 61.300 -0.208 0.000 1.368 138 I CB -0.830 37.094 38.000 -0.127 0.000 1.058 138 I HN 0.408 nan 8.210 nan 0.000 0.410 139 N N 0.415 119.037 118.700 -0.130 0.000 2.223 139 N HA -0.131 4.613 4.740 0.006 0.000 0.185 139 N C 1.747 177.137 175.510 -0.200 0.000 1.016 139 N CA 1.606 54.583 53.050 -0.123 0.000 0.863 139 N CB -0.090 38.393 38.487 -0.006 0.000 0.983 139 N HN 0.383 nan 8.380 nan 0.000 0.429 140 T N 1.857 116.284 114.554 -0.212 0.000 2.732 140 T HA -0.078 4.275 4.350 0.006 0.000 0.261 140 T C 2.029 176.504 174.700 -0.375 0.000 1.040 140 T CA 0.461 62.402 62.100 -0.264 0.000 1.145 140 T CB -0.386 68.340 68.868 -0.237 0.000 0.866 140 T HN 0.083 nan 8.240 nan 0.000 0.427 141 L N 1.772 122.702 121.223 -0.487 0.000 2.013 141 L HA -0.124 4.220 4.340 0.006 0.000 0.212 141 L C 2.327 178.601 176.870 -0.994 0.000 1.073 141 L CA 2.060 56.449 54.840 -0.752 0.000 0.753 141 L CB -0.627 40.842 42.059 -0.983 0.000 0.890 141 L HN 0.152 nan 8.230 nan 0.000 0.432 142 K N -0.199 119.572 120.400 -1.048 0.000 1.978 142 K HA -0.299 4.024 4.320 0.006 0.000 0.214 142 K C 2.371 178.761 176.600 -0.350 0.000 1.049 142 K CA 2.198 58.018 56.287 -0.777 0.000 0.939 142 K CB -0.412 31.911 32.500 -0.294 0.000 0.721 142 K HN 0.336 nan 8.250 nan 0.000 0.441 143 K N -0.244 120.006 120.400 -0.249 0.000 2.127 143 K HA -0.180 4.144 4.320 0.006 0.000 0.208 143 K C 1.790 178.265 176.600 -0.208 0.000 1.047 143 K CA 2.232 58.426 56.287 -0.155 0.000 0.927 143 K CB -0.177 32.245 32.500 -0.131 0.000 0.716 143 K HN 0.302 nan 8.250 nan 0.000 0.450 144 T N 1.526 115.881 114.554 -0.331 0.000 2.737 144 T HA -0.087 4.267 4.350 0.006 0.000 0.265 144 T C 1.790 176.199 174.700 -0.484 0.000 1.038 144 T CA 1.126 62.978 62.100 -0.414 0.000 1.144 144 T CB -0.047 68.483 68.868 -0.563 0.000 0.866 144 T HN 0.116 nan 8.240 nan 0.000 0.434 145 I N 1.097 121.374 120.570 -0.488 0.000 2.252 145 I HA -0.080 4.094 4.170 0.006 0.000 0.245 145 I C 2.564 178.609 176.117 -0.120 0.000 1.102 145 I CA 0.934 62.064 61.300 -0.282 0.000 1.385 145 I CB -1.356 36.582 38.000 -0.104 0.000 1.064 145 I HN 0.110 nan 8.210 nan 0.000 0.414 146 V N 0.771 120.635 119.914 -0.082 0.000 2.343 146 V HA -0.259 3.865 4.120 0.006 0.000 0.247 146 V C 2.607 178.644 176.094 -0.095 0.000 1.051 146 V CA 1.869 64.146 62.300 -0.039 0.000 1.036 146 V CB -0.566 31.306 31.823 0.082 0.000 0.654 146 V HN 0.328 nan 8.190 nan 0.000 0.451 147 E N 0.280 120.413 120.200 -0.112 0.000 2.070 147 E HA -0.241 4.113 4.350 0.006 0.000 0.197 147 E C 2.439 178.995 176.600 -0.073 0.000 1.004 147 E CA 1.957 58.288 56.400 -0.115 0.000 0.805 147 E CB -0.495 29.143 29.700 -0.102 0.000 0.744 147 E HN 0.502 nan 8.360 nan 0.000 0.451 148 S N -1.050 114.630 115.700 -0.035 0.000 2.371 148 S HA -0.021 4.453 4.470 0.006 0.000 0.224 148 S C 2.030 176.637 174.600 0.012 0.000 1.029 148 S CA 1.179 59.414 58.200 0.058 0.000 0.978 148 S CB -0.460 62.895 63.200 0.258 0.000 0.833 148 S HN 0.415 nan 8.310 nan 0.000 0.466 149 A N 0.736 123.533 122.820 -0.039 0.000 1.902 149 A HA -0.054 4.270 4.320 0.006 0.000 0.217 149 A C 2.359 179.859 177.584 -0.140 0.000 1.181 149 A CA 2.282 54.260 52.037 -0.098 0.000 0.623 149 A CB -1.638 17.269 19.000 -0.155 0.000 0.818 149 A HN 0.576 nan 8.150 nan 0.000 0.443 150 T N 0.954 115.422 114.554 -0.144 0.000 2.652 150 T HA -0.149 4.204 4.350 0.006 0.000 0.267 150 T C 1.750 176.439 174.700 -0.019 0.000 1.039 150 T CA 1.682 63.718 62.100 -0.106 0.000 1.153 150 T CB -0.430 68.297 68.868 -0.235 0.000 0.863 150 T HN 0.521 nan 8.240 nan 0.000 0.428 151 N N 1.337 120.041 118.700 0.007 0.000 2.396 151 N HA 0.010 4.754 4.740 0.006 0.000 0.180 151 N C 1.612 177.166 175.510 0.073 0.000 1.028 151 N CA 0.483 53.601 53.050 0.113 0.000 0.893 151 N CB -0.354 38.222 38.487 0.149 0.000 0.967 151 N HN 0.339 nan 8.380 nan 0.000 0.440 152 N N 0.014 118.722 118.700 0.014 0.000 2.333 152 N HA 0.004 4.747 4.740 0.006 0.000 0.178 152 N C 1.323 176.819 175.510 -0.025 0.000 1.018 152 N CA 0.816 53.868 53.050 0.004 0.000 0.882 152 N CB -0.189 38.294 38.487 -0.006 0.000 0.984 152 N HN 0.195 nan 8.380 nan 0.000 0.434 153 T N 1.604 116.103 114.554 -0.091 0.000 2.857 153 T HA 0.063 4.416 4.350 0.006 0.000 0.266 153 T C 2.134 176.701 174.700 -0.221 0.000 1.048 153 T CA 0.576 62.562 62.100 -0.191 0.000 1.139 153 T CB -0.024 68.618 68.868 -0.377 0.000 0.874 153 T HN 0.120 nan 8.240 nan 0.000 0.455 154 L N 0.618 121.755 121.223 -0.145 0.000 2.072 154 L HA 0.016 4.359 4.340 0.006 0.000 0.205 154 L C 2.774 179.588 176.870 -0.095 0.000 1.079 154 L CA 1.167 55.879 54.840 -0.213 0.000 0.752 154 L CB -0.537 41.207 42.059 -0.526 0.000 0.906 154 L HN 0.263 nan 8.230 nan 0.000 0.436 155 E N 0.409 120.590 120.200 -0.031 0.000 2.114 155 E HA -0.308 4.046 4.350 0.006 0.000 0.199 155 E C 2.235 178.896 176.600 0.101 0.000 1.008 155 E CA 1.892 58.328 56.400 0.061 0.000 0.810 155 E CB 0.024 29.774 29.700 0.082 0.000 0.739 155 E HN 0.472 nan 8.360 nan 0.000 0.456 156 S N -0.912 114.877 115.700 0.147 0.000 2.461 156 S HA -0.062 4.411 4.470 0.006 0.000 0.228 156 S C 1.459 176.300 174.600 0.401 0.000 1.005 156 S CA 0.370 58.719 58.200 0.247 0.000 0.942 156 S CB -0.162 63.201 63.200 0.272 0.000 0.776 156 S HN 0.233 nan 8.310 nan 0.000 0.514 157 F N 3.060 123.051 119.950 0.068 0.000 2.765 157 F HA 0.355 4.886 4.527 0.006 0.000 0.302 157 F C 2.141 177.881 175.800 -0.100 0.000 1.111 157 F CA -0.859 57.147 58.000 0.009 0.000 1.359 157 F CB -0.594 38.516 39.000 0.183 0.000 1.097 157 F HN 0.338 nan 8.300 nan 0.000 0.577 158 R N 1.110 121.677 120.500 0.112 0.000 2.143 158 R HA -0.237 4.106 4.340 0.006 0.000 0.239 158 R C 1.302 177.593 176.300 -0.016 0.000 1.126 158 R CA 2.446 58.568 56.100 0.035 0.000 0.927 158 R CB -1.105 29.222 30.300 0.045 0.000 0.860 158 R HN 0.282 nan 8.270 nan 0.000 0.433 159 E N 0.242 120.410 120.200 -0.054 0.000 2.435 159 E HA -0.023 4.331 4.350 0.006 0.000 0.195 159 E C 0.365 176.883 176.600 -0.137 0.000 1.029 159 E CA 0.548 56.901 56.400 -0.078 0.000 0.865 159 E CB -0.007 29.654 29.700 -0.065 0.000 0.833 159 E HN 0.639 nan 8.360 nan 0.000 0.510 160 N N 0.703 119.261 118.700 -0.236 0.000 2.327 160 N HA 0.060 4.804 4.740 0.006 0.000 0.231 160 N C 0.857 176.220 175.510 -0.245 0.000 1.130 160 N CA -0.293 52.525 53.050 -0.386 0.000 0.845 160 N CB 0.314 38.224 38.487 -0.961 0.000 1.073 160 N HN -0.054 nan 8.380 nan 0.000 0.496 161 L N 0.600 121.765 121.223 -0.097 0.000 2.201 161 L HA -0.093 4.251 4.340 0.006 0.000 0.212 161 L C 1.250 178.123 176.870 0.007 0.000 1.105 161 L CA 1.673 56.507 54.840 -0.011 0.000 0.775 161 L CB -0.182 41.854 42.059 -0.037 0.000 0.913 161 L HN 0.295 nan 8.230 nan 0.000 0.440 162 N N -1.569 117.119 118.700 -0.021 0.000 2.322 162 N HA 0.051 4.795 4.740 0.006 0.000 0.181 162 N C -0.669 174.855 175.510 0.023 0.000 1.088 162 N CA 0.299 53.347 53.050 -0.003 0.000 0.885 162 N CB 0.611 39.082 38.487 -0.027 0.000 1.013 162 N HN 0.336 nan 8.380 nan 0.000 0.472 163 D N -1.665 118.746 120.400 0.017 0.000 2.710 163 D HA 0.069 4.713 4.640 0.006 0.000 0.276 163 D C -2.512 173.815 176.300 0.045 0.000 1.267 163 D CA -1.157 52.869 54.000 0.044 0.000 0.772 163 D CB 1.228 42.040 40.800 0.020 0.000 1.299 163 D HN -0.259 nan 8.370 nan 0.000 0.421 164 P HA 0.038 nan 4.420 nan 0.000 0.211 164 P C -0.006 177.380 177.300 0.143 0.000 1.191 164 P CA 1.176 64.348 63.100 0.120 0.000 0.909 164 P CB 0.476 32.251 31.700 0.124 0.000 0.770 165 E N -1.025 119.289 120.200 0.189 0.000 3.284 165 E HA 0.257 4.611 4.350 0.006 0.000 0.277 165 E C -1.307 175.372 176.600 0.130 0.000 1.218 165 E CA -0.387 56.106 56.400 0.155 0.000 0.925 165 E CB -0.280 29.465 29.700 0.076 0.000 1.409 165 E HN 0.171 nan 8.360 nan 0.000 0.388 166 F N 2.971 122.908 119.950 -0.021 0.000 2.541 166 F HA 0.084 4.615 4.527 0.006 0.000 0.351 166 F C 1.061 176.964 175.800 0.172 0.000 1.209 166 F CA -0.548 57.395 58.000 -0.094 0.000 1.277 166 F CB 0.331 39.120 39.000 -0.351 0.000 1.632 166 F HN 0.119 nan 8.300 nan 0.000 0.619 167 D N 0.625 121.151 120.400 0.209 0.000 2.487 167 D HA -0.005 4.639 4.640 0.006 0.000 0.262 167 D C 1.382 177.658 176.300 -0.040 0.000 1.130 167 D CA -0.594 53.600 54.000 0.325 0.000 1.038 167 D CB 0.179 41.195 40.800 0.360 0.000 1.142 167 D HN 0.346 nan 8.370 nan 0.000 0.575 168 Y N 0.258 120.534 120.300 -0.041 0.000 2.096 168 Y HA -0.310 4.244 4.550 0.006 0.000 0.278 168 Y C 1.675 177.684 175.900 0.181 0.000 1.192 168 Y CA 1.698 59.799 58.100 0.002 0.000 1.143 168 Y CB -1.643 37.023 38.460 0.342 0.000 0.963 168 Y HN 0.235 nan 8.280 nan 0.000 0.505 169 N N 0.957 119.267 118.700 -0.651 0.000 2.049 169 N HA -0.267 4.477 4.740 0.006 0.000 0.198 169 N C 1.835 177.270 175.510 -0.125 0.000 1.030 169 N CA 2.278 55.072 53.050 -0.426 0.000 0.870 169 N CB -0.451 37.771 38.487 -0.441 0.000 1.045 169 N HN 0.565 nan 8.380 nan 0.000 0.434 170 K N -0.184 120.151 120.400 -0.108 0.000 2.228 170 K HA -0.051 4.272 4.320 0.006 0.000 0.202 170 K C 1.995 178.672 176.600 0.129 0.000 1.051 170 K CA 0.165 56.426 56.287 -0.044 0.000 0.960 170 K CB -0.078 32.306 32.500 -0.194 0.000 0.743 170 K HN 0.052 nan 8.250 nan 0.000 0.458 171 F N 0.758 120.651 119.950 -0.095 0.000 2.102 171 F HA -0.211 4.319 4.527 0.006 0.000 0.298 171 F C 1.514 177.167 175.800 -0.244 0.000 1.105 171 F CA 1.539 59.364 58.000 -0.292 0.000 1.239 171 F CB -0.445 38.039 39.000 -0.861 0.000 0.991 171 F HN -0.014 nan 8.300 nan 0.000 0.474 172 Y N 0.408 120.577 120.300 -0.218 0.000 2.293 172 Y HA -0.095 4.459 4.550 0.007 0.000 0.291 172 Y C 2.611 178.381 175.900 -0.217 0.000 1.137 172 Y CA 1.303 59.255 58.100 -0.246 0.000 1.202 172 Y CB -0.493 37.962 38.460 -0.009 0.000 0.990 172 Y HN -0.075 nan 8.280 nan 0.000 0.537 173 R N 0.263 120.759 120.500 -0.007 0.000 2.081 173 R HA -0.126 4.217 4.340 0.006 0.000 0.235 173 R C 1.913 178.179 176.300 -0.057 0.000 1.131 173 R CA 1.209 57.306 56.100 -0.005 0.000 0.960 173 R CB -0.159 30.143 30.300 0.004 0.000 0.856 173 R HN 0.252 nan 8.270 nan 0.000 0.436 174 K N 0.248 120.589 120.400 -0.099 0.000 2.044 174 K HA -0.014 4.309 4.320 0.006 0.000 0.204 174 K C 2.012 178.477 176.600 -0.225 0.000 1.045 174 K CA 0.545 56.779 56.287 -0.090 0.000 0.951 174 K CB -0.468 32.057 32.500 0.042 0.000 0.738 174 K HN 0.083 nan 8.250 nan 0.000 0.443 175 R N 0.680 120.909 120.500 -0.451 0.000 2.134 175 R HA -0.207 4.137 4.340 0.006 0.000 0.248 175 R C 2.325 178.392 176.300 -0.388 0.000 1.143 175 R CA 2.153 57.937 56.100 -0.527 0.000 0.957 175 R CB -0.237 29.513 30.300 -0.916 0.000 0.867 175 R HN 0.081 nan 8.270 nan 0.000 0.441 176 M N 1.231 120.615 119.600 -0.360 0.000 2.080 176 M HA -0.160 4.323 4.480 0.006 0.000 0.260 176 M C 1.488 177.449 176.300 -0.565 0.000 1.068 176 M CA 1.887 56.914 55.300 -0.455 0.000 1.109 176 M CB -0.173 32.174 32.600 -0.423 0.000 1.342 176 M HN 0.141 nan 8.290 nan 0.000 0.405 177 E N -0.255 119.731 120.200 -0.357 0.000 2.187 177 E HA -0.229 4.124 4.350 0.006 0.000 0.199 177 E C 1.941 178.496 176.600 -0.076 0.000 1.004 177 E CA 1.747 58.071 56.400 -0.127 0.000 0.813 177 E CB -0.426 29.295 29.700 0.035 0.000 0.736 177 E HN 0.616 nan 8.360 nan 0.000 0.468 178 I N 0.200 120.685 120.570 -0.142 0.000 2.385 178 I HA -0.166 4.008 4.170 0.006 0.000 0.244 178 I C 2.295 178.334 176.117 -0.131 0.000 1.089 178 I CA 0.476 61.716 61.300 -0.100 0.000 1.410 178 I CB -0.214 37.719 38.000 -0.111 0.000 1.117 178 I HN 0.057 nan 8.210 nan 0.000 0.429 179 I N 0.621 121.037 120.570 -0.257 0.000 2.087 179 I HA -0.423 3.751 4.170 0.006 0.000 0.240 179 I C 2.716 178.645 176.117 -0.313 0.000 1.054 179 I CA 2.105 63.185 61.300 -0.366 0.000 1.311 179 I CB -0.672 36.902 38.000 -0.709 0.000 1.024 179 I HN 0.211 nan 8.210 nan 0.000 0.402 180 Y N 1.992 122.038 120.300 -0.423 0.000 2.096 180 Y HA -0.404 4.150 4.550 0.006 0.000 0.278 180 Y C 2.287 178.144 175.900 -0.071 0.000 1.192 180 Y CA 2.233 60.189 58.100 -0.240 0.000 1.143 180 Y CB -0.444 37.926 38.460 -0.150 0.000 0.963 180 Y HN 0.244 nan 8.280 nan 0.000 0.505 181 D N -0.033 120.375 120.400 0.013 0.000 2.104 181 D HA -0.182 4.462 4.640 0.006 0.000 0.194 181 D C 2.078 178.386 176.300 0.014 0.000 0.994 181 D CA 1.865 55.875 54.000 0.018 0.000 0.830 181 D CB -0.226 40.623 40.800 0.080 0.000 0.959 181 D HN 0.451 nan 8.370 nan 0.000 0.452 182 K N 0.196 120.623 120.400 0.044 0.000 2.103 182 K HA -0.124 4.200 4.320 0.006 0.000 0.204 182 K C 2.189 178.946 176.600 0.261 0.000 1.052 182 K CA 0.669 57.069 56.287 0.188 0.000 0.945 182 K CB -0.067 32.541 32.500 0.180 0.000 0.722 182 K HN 0.132 nan 8.250 nan 0.000 0.443 183 Q N 1.600 121.434 119.800 0.056 0.000 2.046 183 Q HA -0.166 4.178 4.340 0.006 0.000 0.200 183 Q C 2.120 178.089 176.000 -0.052 0.000 0.975 183 Q CA 1.572 57.342 55.803 -0.055 0.000 0.836 183 Q CB 0.109 28.566 28.738 -0.468 0.000 0.896 183 Q HN 0.089 nan 8.270 nan 0.000 0.428 184 K N -0.888 119.368 120.400 -0.241 0.000 2.147 184 K HA -0.250 4.074 4.320 0.006 0.000 0.205 184 K C 1.974 178.582 176.600 0.013 0.000 1.049 184 K CA 1.565 57.725 56.287 -0.212 0.000 0.936 184 K CB -0.175 32.059 32.500 -0.444 0.000 0.722 184 K HN 0.365 nan 8.250 nan 0.000 0.446 185 H N -0.520 118.585 119.070 0.058 0.000 2.353 185 H HA -0.167 4.393 4.556 0.006 0.000 0.300 185 H C 1.756 177.252 175.328 0.281 0.000 1.090 185 H CA 2.189 58.347 56.048 0.183 0.000 1.327 185 H CB -0.251 29.650 29.762 0.232 0.000 1.383 185 H HN 0.257 nan 8.280 nan 0.000 0.508 186 F N 0.486 120.517 119.950 0.135 0.000 2.113 186 F HA -0.081 4.450 4.527 0.006 0.000 0.297 186 F C 2.029 177.826 175.800 -0.004 0.000 1.103 186 F CA 1.465 59.364 58.000 -0.167 0.000 1.248 186 F CB -0.464 38.404 39.000 -0.221 0.000 0.999 186 F HN 0.183 nan 8.300 nan 0.000 0.475 187 I N 0.405 120.900 120.570 -0.124 0.000 2.286 187 I HA -0.283 3.891 4.170 0.006 0.000 0.248 187 I C 1.840 177.873 176.117 -0.140 0.000 1.115 187 I CA 1.481 62.672 61.300 -0.181 0.000 1.392 187 I CB -0.640 37.326 38.000 -0.058 0.000 1.065 187 I HN 0.088 nan 8.210 nan 0.000 0.418 188 D N -0.052 120.283 120.400 -0.108 0.000 2.144 188 D HA -0.205 4.438 4.640 0.006 0.000 0.200 188 D C 1.909 178.144 176.300 -0.110 0.000 0.978 188 D CA 1.180 55.127 54.000 -0.088 0.000 0.833 188 D CB -0.324 40.444 40.800 -0.054 0.000 0.961 188 D HN 0.366 nan 8.370 nan 0.000 0.470 189 Y N 0.281 120.427 120.300 -0.256 0.000 2.114 189 Y HA -0.312 4.241 4.550 0.006 0.000 0.284 189 Y C 2.346 178.109 175.900 -0.228 0.000 1.143 189 Y CA 1.568 59.547 58.100 -0.203 0.000 1.135 189 Y CB -0.700 37.692 38.460 -0.113 0.000 0.980 189 Y HN 0.044 nan 8.280 nan 0.000 0.499 190 Y N 1.263 121.239 120.300 -0.540 0.000 2.165 190 Y HA -0.274 4.280 4.550 0.006 0.000 0.286 190 Y C 2.467 178.160 175.900 -0.346 0.000 1.155 190 Y CA 2.396 60.171 58.100 -0.542 0.000 1.164 190 Y CB -0.600 37.401 38.460 -0.765 0.000 0.978 190 Y HN 0.149 nan 8.280 nan 0.000 0.513 191 K N 0.143 120.242 120.400 -0.501 0.000 2.057 191 K HA -0.174 4.150 4.320 0.006 0.000 0.207 191 K C 2.396 178.748 176.600 -0.414 0.000 1.049 191 K CA 1.722 57.717 56.287 -0.487 0.000 0.931 191 K CB -0.287 32.088 32.500 -0.209 0.000 0.714 191 K HN 0.559 nan 8.250 nan 0.000 0.440 192 S N 0.640 116.136 115.700 -0.339 0.000 2.348 192 S HA -0.191 4.283 4.470 0.006 0.000 0.221 192 S C 1.941 176.352 174.600 -0.315 0.000 1.033 192 S CA 0.780 58.817 58.200 -0.272 0.000 1.010 192 S CB -0.479 62.596 63.200 -0.209 0.000 0.891 192 S HN 0.258 nan 8.310 nan 0.000 0.442 193 Q N 1.048 120.608 119.800 -0.401 0.000 2.096 193 Q HA -0.054 4.290 4.340 0.006 0.000 0.208 193 Q C 2.320 178.125 176.000 -0.324 0.000 0.993 193 Q CA 1.246 56.864 55.803 -0.309 0.000 0.862 193 Q CB -0.719 27.868 28.738 -0.251 0.000 0.915 193 Q HN 0.504 nan 8.270 nan 0.000 0.416 194 I N 0.792 121.115 120.570 -0.412 0.000 2.315 194 I HA -0.223 3.951 4.170 0.006 0.000 0.248 194 I C 2.267 178.207 176.117 -0.296 0.000 1.117 194 I CA 1.199 62.274 61.300 -0.374 0.000 1.404 194 I CB -0.668 36.991 38.000 -0.568 0.000 1.071 194 I HN 0.263 nan 8.210 nan 0.000 0.419 195 E N 1.005 121.035 120.200 -0.282 0.000 2.150 195 E HA -0.222 4.132 4.350 0.006 0.000 0.193 195 E C 2.044 178.512 176.600 -0.219 0.000 0.985 195 E CA 1.305 57.577 56.400 -0.214 0.000 0.814 195 E CB -0.002 29.590 29.700 -0.180 0.000 0.752 195 E HN 0.435 nan 8.360 nan 0.000 0.466 196 E N -0.293 119.747 120.200 -0.268 0.000 2.006 196 E HA -0.086 4.268 4.350 0.006 0.000 0.192 196 E C 0.146 176.514 176.600 -0.387 0.000 0.993 196 E CA 0.706 56.931 56.400 -0.291 0.000 0.808 196 E CB 0.151 29.673 29.700 -0.297 0.000 0.764 196 E HN 0.034 nan 8.360 nan 0.000 0.449 197 N N -0.612 117.716 118.700 -0.621 0.000 2.504 197 N HA 0.153 4.897 4.740 0.006 0.000 0.280 197 N C -2.490 172.740 175.510 -0.468 0.000 1.052 197 N CA -1.647 50.998 53.050 -0.674 0.000 0.887 197 N CB 1.869 39.645 38.487 -1.185 0.000 1.323 197 N HN -0.096 nan 8.380 nan 0.000 0.509 198 P HA 0.166 nan 4.420 nan 0.000 0.255 198 P C 0.299 177.593 177.300 -0.009 0.000 1.248 198 P CA 0.529 63.564 63.100 -0.108 0.000 0.807 198 P CB 0.484 32.126 31.700 -0.097 0.000 1.150 199 E N -1.061 119.144 120.200 0.009 0.000 2.427 199 E HA -0.012 4.341 4.350 0.006 0.000 0.196 199 E C 0.098 176.848 176.600 0.248 0.000 1.028 199 E CA 0.029 56.491 56.400 0.103 0.000 0.864 199 E CB -0.235 29.522 29.700 0.096 0.000 0.813 199 E HN 0.176 nan 8.360 nan 0.000 0.514 200 F N 1.470 121.421 119.950 0.001 0.000 2.608 200 F HA 0.052 4.583 4.527 0.006 0.000 0.380 200 F C 0.888 176.721 175.800 0.055 0.000 1.083 200 F CA -0.627 57.384 58.000 0.018 0.000 1.266 200 F CB -0.017 38.973 39.000 -0.016 0.000 1.076 200 F HN -0.155 nan 8.300 nan 0.000 0.574 201 I N 5.539 126.203 120.570 0.157 0.000 2.472 201 I HA 0.070 4.244 4.170 0.006 0.000 0.290 201 I C 1.504 177.705 176.117 0.139 0.000 1.016 201 I CA -0.333 61.041 61.300 0.124 0.000 1.348 201 I CB 1.008 39.056 38.000 0.080 0.000 1.417 201 I HN 0.576 nan 8.210 nan 0.000 0.521 202 I N 3.683 124.354 120.570 0.168 0.000 2.053 202 I HA -0.346 3.827 4.170 0.006 0.000 0.236 202 I C 1.856 178.071 176.117 0.163 0.000 1.038 202 I CA 1.710 63.123 61.300 0.188 0.000 1.304 202 I CB -0.272 37.800 38.000 0.119 0.000 1.023 202 I HN 0.688 nan 8.210 nan 0.000 0.395 203 D N 0.717 121.189 120.400 0.120 0.000 2.172 203 D HA -0.188 4.456 4.640 0.006 0.000 0.196 203 D C 1.877 178.249 176.300 0.121 0.000 0.999 203 D CA 1.341 55.417 54.000 0.127 0.000 0.856 203 D CB -0.534 40.357 40.800 0.152 0.000 0.934 203 D HN 0.355 nan 8.370 nan 0.000 0.453 204 N N 0.304 119.052 118.700 0.080 0.000 2.188 204 N HA -0.058 4.685 4.740 0.006 0.000 0.184 204 N C 2.047 177.588 175.510 0.052 0.000 1.018 204 N CA 0.328 53.387 53.050 0.016 0.000 0.858 204 N CB -0.264 38.156 38.487 -0.111 0.000 0.989 204 N HN 0.294 nan 8.380 nan 0.000 0.426 205 I N 0.548 121.191 120.570 0.123 0.000 2.315 205 I HA -0.161 4.013 4.170 0.006 0.000 0.248 205 I C 1.808 178.188 176.117 0.439 0.000 1.117 205 I CA 0.794 62.264 61.300 0.284 0.000 1.404 205 I CB -0.056 38.144 38.000 0.333 0.000 1.071 205 I HN 0.051 nan 8.210 nan 0.000 0.419 206 I N 0.946 121.720 120.570 0.340 0.000 2.353 206 I HA -0.257 3.916 4.170 0.006 0.000 0.248 206 I C 2.580 178.838 176.117 0.236 0.000 1.119 206 I CA 1.141 62.618 61.300 0.296 0.000 1.417 206 I CB -0.349 37.719 38.000 0.113 0.000 1.078 206 I HN 0.251 nan 8.210 nan 0.000 0.421 207 K N 0.772 121.277 120.400 0.175 0.000 2.025 207 K HA -0.114 4.210 4.320 0.006 0.000 0.207 207 K C 1.882 178.570 176.600 0.147 0.000 1.049 207 K CA 1.918 58.284 56.287 0.132 0.000 0.933 207 K CB -1.104 31.455 32.500 0.098 0.000 0.714 207 K HN 0.109 nan 8.250 nan 0.000 0.438 208 T N 0.384 115.043 114.554 0.175 0.000 2.721 208 T HA -0.250 4.103 4.350 0.006 0.000 0.268 208 T C 1.589 176.403 174.700 0.190 0.000 1.038 208 T CA 1.826 64.038 62.100 0.186 0.000 1.145 208 T CB -0.463 68.558 68.868 0.256 0.000 0.858 208 T HN 0.436 nan 8.240 nan 0.000 0.459 209 Y N 0.848 121.217 120.300 0.115 0.000 2.269 209 Y HA 0.221 4.775 4.550 0.006 0.000 0.294 209 Y C 2.023 177.957 175.900 0.057 0.000 1.120 209 Y CA 0.561 58.656 58.100 -0.009 0.000 1.159 209 Y CB -0.204 38.307 38.460 0.084 0.000 1.024 209 Y HN 0.063 nan 8.280 nan 0.000 0.532 210 L N -0.572 120.779 121.223 0.215 0.000 2.027 210 L HA -0.224 4.120 4.340 0.006 0.000 0.206 210 L C 2.865 179.769 176.870 0.056 0.000 1.074 210 L CA 1.666 56.587 54.840 0.135 0.000 0.745 210 L CB -0.836 41.270 42.059 0.080 0.000 0.898 210 L HN 0.307 nan 8.230 nan 0.000 0.433 211 S N 0.351 116.074 115.700 0.038 0.000 2.359 211 S HA -0.266 4.208 4.470 0.006 0.000 0.223 211 S C 1.694 176.272 174.600 -0.036 0.000 1.039 211 S CA 2.363 60.569 58.200 0.010 0.000 1.042 211 S CB -0.402 62.814 63.200 0.026 0.000 0.915 211 S HN 0.477 nan 8.310 nan 0.000 0.439 212 N N 0.725 119.381 118.700 -0.072 0.000 2.080 212 N HA -0.031 4.712 4.740 0.006 0.000 0.189 212 N C 2.012 177.399 175.510 -0.204 0.000 1.036 212 N CA 1.675 54.652 53.050 -0.122 0.000 0.846 212 N CB -0.095 38.316 38.487 -0.127 0.000 1.015 212 N HN 0.505 nan 8.380 nan 0.000 0.423 213 E N -0.475 119.534 120.200 -0.318 0.000 2.086 213 E HA -0.036 4.318 4.350 0.006 0.000 0.190 213 E C 0.625 176.877 176.600 -0.581 0.000 0.975 213 E CA 0.928 57.040 56.400 -0.481 0.000 0.813 213 E CB -0.042 29.248 29.700 -0.682 0.000 0.768 213 E HN 0.547 nan 8.360 nan 0.000 0.457 214 Y N 0.703 120.891 120.300 -0.186 0.000 2.584 214 Y HA 0.131 4.685 4.550 0.006 0.000 0.254 214 Y C 0.426 176.270 175.900 -0.093 0.000 1.177 214 Y CA -0.059 57.968 58.100 -0.121 0.000 1.216 214 Y CB 0.475 38.873 38.460 -0.104 0.000 1.172 214 Y HN -0.127 nan 8.280 nan 0.000 0.529 215 S N -0.481 115.205 115.700 -0.024 0.000 3.521 215 S HA -0.201 4.272 4.470 0.006 0.000 0.328 215 S C 0.100 174.702 174.600 0.002 0.000 1.165 215 S CA 0.440 58.625 58.200 -0.025 0.000 0.941 215 S CB -1.283 61.892 63.200 -0.040 0.000 0.951 215 S HN 0.281 nan 8.310 nan 0.000 0.539 216 K N 2.047 122.461 120.400 0.024 0.000 2.350 216 K HA 0.173 4.497 4.320 0.006 0.000 0.279 216 K C 0.142 176.747 176.600 0.008 0.000 1.027 216 K CA -0.146 56.150 56.287 0.014 0.000 0.969 216 K CB 0.380 32.889 32.500 0.015 0.000 0.954 216 K HN 0.365 nan 8.250 nan 0.000 0.474 217 D N 2.811 123.212 120.400 0.002 0.000 2.358 217 D HA 0.005 4.648 4.640 0.006 0.000 0.258 217 D C 1.254 177.564 176.300 0.017 0.000 1.223 217 D CA 0.096 54.100 54.000 0.006 0.000 0.886 217 D CB 0.535 41.336 40.800 0.002 0.000 1.120 217 D HN 0.357 nan 8.370 nan 0.000 0.482 218 L N 3.111 124.346 121.223 0.021 0.000 1.989 218 L HA -0.156 4.187 4.340 0.006 0.000 0.211 218 L C 2.259 179.148 176.870 0.033 0.000 1.071 218 L CA 1.301 56.159 54.840 0.031 0.000 0.749 218 L CB -0.316 41.760 42.059 0.029 0.000 0.890 218 L HN 0.636 nan 8.230 nan 0.000 0.431 219 E N -0.110 120.105 120.200 0.025 0.000 2.048 219 E HA -0.328 4.025 4.350 0.006 0.000 0.202 219 E C 2.157 178.776 176.600 0.032 0.000 1.021 219 E CA 1.593 58.008 56.400 0.025 0.000 0.825 219 E CB -0.127 29.583 29.700 0.016 0.000 0.756 219 E HN 0.496 nan 8.360 nan 0.000 0.454 220 A N 0.657 123.495 122.820 0.029 0.000 1.948 220 A HA -0.203 4.121 4.320 0.006 0.000 0.220 220 A C 2.206 179.832 177.584 0.070 0.000 1.177 220 A CA 1.440 53.499 52.037 0.037 0.000 0.636 220 A CB -0.664 18.345 19.000 0.015 0.000 0.815 220 A HN 0.296 nan 8.150 nan 0.000 0.449 221 L N -0.549 120.714 121.223 0.066 0.000 2.044 221 L HA -0.169 4.174 4.340 0.006 0.000 0.205 221 L C 2.417 179.366 176.870 0.131 0.000 1.075 221 L CA 1.187 56.090 54.840 0.105 0.000 0.747 221 L CB -0.628 41.476 42.059 0.075 0.000 0.903 221 L HN 0.400 nan 8.230 nan 0.000 0.435 222 N N 0.290 119.040 118.700 0.084 0.000 2.104 222 N HA -0.199 4.545 4.740 0.006 0.000 0.190 222 N C 1.742 177.277 175.510 0.042 0.000 1.024 222 N CA 1.288 54.376 53.050 0.063 0.000 0.853 222 N CB -0.116 38.397 38.487 0.043 0.000 1.008 222 N HN 0.386 nan 8.380 nan 0.000 0.424 223 K N 0.213 120.642 120.400 0.048 0.000 2.026 223 K HA -0.182 4.142 4.320 0.006 0.000 0.208 223 K C 2.042 178.653 176.600 0.018 0.000 1.048 223 K CA 0.993 57.296 56.287 0.027 0.000 0.929 223 K CB -0.457 32.066 32.500 0.039 0.000 0.713 223 K HN 0.211 nan 8.250 nan 0.000 0.439 224 Y N 2.104 122.380 120.300 -0.041 0.000 2.128 224 Y HA -0.225 4.329 4.550 0.006 0.000 0.284 224 Y C 1.992 177.827 175.900 -0.109 0.000 1.154 224 Y CA 1.332 59.399 58.100 -0.056 0.000 1.149 224 Y CB -0.361 38.084 38.460 -0.025 0.000 0.976 224 Y HN -0.037 nan 8.280 nan 0.000 0.505 225 I N -0.071 120.406 120.570 -0.156 0.000 2.208 225 I HA -0.306 3.868 4.170 0.006 0.000 0.245 225 I C 2.368 178.234 176.117 -0.418 0.000 1.097 225 I CA 1.907 63.040 61.300 -0.278 0.000 1.363 225 I CB -0.416 37.604 38.000 0.033 0.000 1.051 225 I HN 0.237 nan 8.210 nan 0.000 0.413 226 E N 1.210 121.269 120.200 -0.235 0.000 2.072 226 E HA -0.223 4.130 4.350 0.006 0.000 0.191 226 E C 2.015 178.450 176.600 -0.275 0.000 0.985 226 E CA 1.373 57.652 56.400 -0.202 0.000 0.801 226 E CB 0.006 29.645 29.700 -0.101 0.000 0.750 226 E HN 0.385 nan 8.360 nan 0.000 0.452 227 E N -0.347 119.677 120.200 -0.292 0.000 2.085 227 E HA -0.189 4.165 4.350 0.006 0.000 0.194 227 E C 2.163 178.505 176.600 -0.430 0.000 0.994 227 E CA 1.396 57.614 56.400 -0.303 0.000 0.801 227 E CB -0.065 29.483 29.700 -0.253 0.000 0.743 227 E HN 0.158 nan 8.360 nan 0.000 0.453 228 S N 0.986 116.269 115.700 -0.694 0.000 2.348 228 S HA -0.166 4.308 4.470 0.006 0.000 0.221 228 S C 1.904 176.039 174.600 -0.775 0.000 1.033 228 S CA 0.800 58.505 58.200 -0.825 0.000 1.010 228 S CB -0.357 62.064 63.200 -1.298 0.000 0.891 228 S HN 0.132 nan 8.310 nan 0.000 0.442 229 L N 3.078 123.753 121.223 -0.913 0.000 1.990 229 L HA -0.167 4.176 4.340 0.006 0.000 0.213 229 L C 1.737 178.429 176.870 -0.296 0.000 1.072 229 L CA 1.856 56.413 54.840 -0.471 0.000 0.755 229 L CB -1.219 40.697 42.059 -0.238 0.000 0.889 229 L HN 0.173 nan 8.230 nan 0.000 0.432 230 N N -0.200 118.348 118.700 -0.253 0.000 2.149 230 N HA -0.232 4.512 4.740 0.006 0.000 0.188 230 N C 1.860 177.265 175.510 -0.175 0.000 1.019 230 N CA 1.515 54.461 53.050 -0.173 0.000 0.857 230 N CB -0.287 38.114 38.487 -0.142 0.000 0.997 230 N HN 0.473 nan 8.380 nan 0.000 0.426 231 K N 0.313 120.584 120.400 -0.216 0.000 2.031 231 K HA -0.012 4.312 4.320 0.006 0.000 0.205 231 K C 1.943 178.432 176.600 -0.185 0.000 1.049 231 K CA 0.608 56.785 56.287 -0.183 0.000 0.939 231 K CB -0.138 32.249 32.500 -0.188 0.000 0.717 231 K HN -0.013 nan 8.250 nan 0.000 0.438 232 I N 1.225 121.649 120.570 -0.244 0.000 2.394 232 I HA -0.208 3.966 4.170 0.006 0.000 0.251 232 I C 1.746 177.722 176.117 -0.235 0.000 1.136 232 I CA 1.504 62.645 61.300 -0.266 0.000 1.425 232 I CB -0.252 37.494 38.000 -0.424 0.000 1.079 232 I HN 0.174 nan 8.210 nan 0.000 0.425 233 T N 0.866 115.285 114.554 -0.224 0.000 2.635 233 T HA -0.220 4.134 4.350 0.006 0.000 0.267 233 T C 1.901 176.559 174.700 -0.071 0.000 1.040 233 T CA 1.709 63.743 62.100 -0.110 0.000 1.156 233 T CB -0.629 68.191 68.868 -0.081 0.000 0.863 233 T HN 0.516 nan 8.240 nan 0.000 0.430 234 A N 1.640 124.410 122.820 -0.084 0.000 2.125 234 A HA -0.041 4.283 4.320 0.006 0.000 0.219 234 A C 1.305 178.850 177.584 -0.064 0.000 1.156 234 A CA 0.934 52.931 52.037 -0.066 0.000 0.671 234 A CB -0.167 18.790 19.000 -0.072 0.000 0.794 234 A HN 0.468 nan 8.150 nan 0.000 0.459 235 N N 0.512 119.165 118.700 -0.079 0.000 2.735 235 N HA 0.129 4.873 4.740 0.006 0.000 0.312 235 N C -0.826 174.648 175.510 -0.061 0.000 1.843 235 N CA -0.244 52.760 53.050 -0.076 0.000 0.945 235 N CB 0.493 38.919 38.487 -0.102 0.000 1.299 235 N HN 0.280 nan 8.380 nan 0.000 0.489 236 N N -0.168 118.511 118.700 -0.035 0.000 2.693 236 N HA -0.165 4.579 4.740 0.006 0.000 0.249 236 N C 0.513 176.024 175.510 0.002 0.000 1.119 236 N CA 1.089 54.131 53.050 -0.014 0.000 0.717 236 N CB -1.264 37.216 38.487 -0.012 0.000 1.071 236 N HN 0.554 nan 8.380 nan 0.000 0.555 237 G N 0.217 109.027 108.800 0.017 0.000 2.305 237 G HA2 0.162 4.126 3.960 0.006 0.000 0.243 237 G HA3 0.162 4.126 3.960 0.006 0.000 0.243 237 G C -0.018 175.068 174.900 0.309 0.000 1.288 237 G CA -0.179 45.002 45.100 0.136 0.000 0.901 237 G HN 0.338 nan 8.290 nan 0.000 0.516 238 N N 1.728 120.605 118.700 0.296 0.000 2.443 238 N HA 0.104 4.848 4.740 0.006 0.000 0.269 238 N C -1.317 174.137 175.510 -0.093 0.000 0.985 238 N CA -0.588 52.505 53.050 0.072 0.000 0.921 238 N CB 1.991 40.335 38.487 -0.239 0.000 1.195 238 N HN 0.466 nan 8.380 nan 0.000 0.492 239 D N 2.611 122.841 120.400 -0.284 0.000 2.343 239 D HA 0.083 4.727 4.640 0.006 0.000 0.255 239 D C 1.569 177.653 176.300 -0.360 0.000 1.187 239 D CA -0.428 53.145 54.000 -0.711 0.000 0.875 239 D CB 0.933 41.464 40.800 -0.449 0.000 1.136 239 D HN 0.532 nan 8.370 nan 0.000 0.469 240 I N 1.630 121.972 120.570 -0.381 0.000 2.830 240 I HA -0.053 4.121 4.170 0.006 0.000 0.263 240 I C 1.468 177.417 176.117 -0.281 0.000 1.230 240 I CA 0.431 61.496 61.300 -0.392 0.000 1.480 240 I CB -0.026 37.710 38.000 -0.440 0.000 1.095 240 I HN 0.075 nan 8.210 nan 0.000 0.455 241 R N 1.526 121.910 120.500 -0.194 0.000 2.323 241 R HA 0.087 4.430 4.340 0.006 0.000 0.198 241 R C 0.804 177.074 176.300 -0.050 0.000 0.988 241 R CA 0.273 56.326 56.100 -0.078 0.000 1.041 241 R CB -0.698 29.571 30.300 -0.050 0.000 0.926 241 R HN 0.533 nan 8.270 nan 0.000 0.476 242 N N 0.526 119.176 118.700 -0.083 0.000 2.368 242 N HA 0.054 4.798 4.740 0.006 0.000 0.178 242 N C 0.625 176.112 175.510 -0.039 0.000 1.021 242 N CA 0.303 53.328 53.050 -0.042 0.000 0.875 242 N CB 0.107 38.571 38.487 -0.037 0.000 1.020 242 N HN 0.078 nan 8.380 nan 0.000 0.433 243 L N 2.885 124.036 121.223 -0.120 0.000 2.562 243 L HA 0.004 4.348 4.340 0.006 0.000 0.271 243 L C 1.618 178.534 176.870 0.075 0.000 1.167 243 L CA -0.223 54.538 54.840 -0.131 0.000 0.917 243 L CB 0.421 42.231 42.059 -0.416 0.000 1.187 243 L HN 0.337 nan 8.230 nan 0.000 0.482 244 E N 3.972 124.241 120.200 0.114 0.000 2.004 244 E HA -0.187 4.167 4.350 0.006 0.000 0.192 244 E C 1.640 178.361 176.600 0.203 0.000 0.987 244 E CA 0.438 56.925 56.400 0.145 0.000 0.822 244 E CB -0.138 29.605 29.700 0.072 0.000 0.779 244 E HN 0.515 nan 8.360 nan 0.000 0.458 245 K N 0.938 121.432 120.400 0.157 0.000 2.365 245 K HA -0.069 4.254 4.320 0.006 0.000 0.197 245 K C 2.078 178.713 176.600 0.058 0.000 1.042 245 K CA 0.611 56.943 56.287 0.075 0.000 0.987 245 K CB -0.172 32.357 32.500 0.047 0.000 0.779 245 K HN 0.327 nan 8.250 nan 0.000 0.484 246 F N 1.475 121.376 119.950 -0.081 0.000 2.323 246 F HA -0.012 4.518 4.527 0.006 0.000 0.301 246 F C 0.584 176.310 175.800 -0.123 0.000 1.060 246 F CA 0.402 58.335 58.000 -0.112 0.000 1.398 246 F CB -0.952 37.953 39.000 -0.159 0.000 1.075 246 F HN -0.067 nan 8.300 nan 0.000 0.540 247 A N 2.144 124.450 122.820 -0.855 0.000 2.539 247 A HA 0.094 4.418 4.320 0.006 0.000 0.306 247 A C -0.020 177.266 177.584 -0.497 0.000 1.392 247 A CA -0.304 51.124 52.037 -1.016 0.000 1.060 247 A CB -0.826 17.772 19.000 -0.670 0.000 1.134 247 A HN 0.410 nan 8.150 nan 0.000 0.542 248 D N 2.893 123.024 120.400 -0.449 0.000 2.383 248 D HA -0.033 4.611 4.640 0.006 0.000 0.252 248 D C 1.335 177.484 176.300 -0.250 0.000 1.166 248 D CA 0.232 54.068 54.000 -0.275 0.000 0.879 248 D CB 0.841 41.500 40.800 -0.235 0.000 1.164 248 D HN 0.766 nan 8.370 nan 0.000 0.462 249 E N 2.963 123.055 120.200 -0.180 0.000 2.150 249 E HA -0.200 4.153 4.350 0.006 0.000 0.193 249 E C 0.530 177.055 176.600 -0.124 0.000 0.985 249 E CA 0.918 57.231 56.400 -0.144 0.000 0.814 249 E CB 0.116 29.753 29.700 -0.105 0.000 0.752 249 E HN 0.439 nan 8.360 nan 0.000 0.466 250 D N 1.146 121.473 120.400 -0.122 0.000 2.123 250 D HA -0.055 4.589 4.640 0.006 0.000 0.200 250 D C 2.209 178.430 176.300 -0.132 0.000 0.976 250 D CA 0.727 54.662 54.000 -0.109 0.000 0.831 250 D CB 0.001 40.745 40.800 -0.093 0.000 0.974 250 D HN 0.251 nan 8.370 nan 0.000 0.469 251 L N 0.903 122.031 121.223 -0.159 0.000 2.093 251 L HA -0.119 4.225 4.340 0.006 0.000 0.208 251 L C 2.557 179.344 176.870 -0.138 0.000 1.085 251 L CA 0.517 55.255 54.840 -0.170 0.000 0.755 251 L CB -0.151 41.790 42.059 -0.197 0.000 0.904 251 L HN -0.079 nan 8.230 nan 0.000 0.435 252 V N -0.139 119.679 119.914 -0.160 0.000 2.343 252 V HA -0.319 3.805 4.120 0.006 0.000 0.247 252 V C 2.628 178.723 176.094 0.002 0.000 1.051 252 V CA 1.876 64.122 62.300 -0.090 0.000 1.036 252 V CB -0.640 31.093 31.823 -0.149 0.000 0.654 252 V HN 0.466 nan 8.190 nan 0.000 0.451 253 R N -0.422 120.048 120.500 -0.050 0.000 2.120 253 R HA -0.105 4.239 4.340 0.006 0.000 0.234 253 R C 2.201 178.454 176.300 -0.078 0.000 1.123 253 R CA 1.369 57.443 56.100 -0.043 0.000 0.975 253 R CB -0.157 30.110 30.300 -0.054 0.000 0.866 253 R HN 0.463 nan 8.270 nan 0.000 0.446 254 L N -0.719 120.418 121.223 -0.143 0.000 2.072 254 L HA -0.154 4.190 4.340 0.006 0.000 0.205 254 L C 2.318 179.077 176.870 -0.184 0.000 1.079 254 L CA 0.992 55.657 54.840 -0.292 0.000 0.752 254 L CB -0.742 41.005 42.059 -0.519 0.000 0.906 254 L HN 0.224 nan 8.230 nan 0.000 0.436 255 Y N 1.821 122.005 120.300 -0.194 0.000 2.081 255 Y HA -0.312 4.241 4.550 0.006 0.000 0.280 255 Y C 2.564 178.415 175.900 -0.082 0.000 1.163 255 Y CA 1.803 59.828 58.100 -0.124 0.000 1.135 255 Y CB -0.452 37.953 38.460 -0.093 0.000 0.970 255 Y HN 0.201 nan 8.280 nan 0.000 0.498 256 N N 0.544 119.152 118.700 -0.154 0.000 2.104 256 N HA -0.267 4.476 4.740 0.006 0.000 0.190 256 N C 1.959 177.361 175.510 -0.180 0.000 1.024 256 N CA 1.706 54.640 53.050 -0.194 0.000 0.853 256 N CB -0.708 37.776 38.487 -0.005 0.000 1.008 256 N HN 0.680 nan 8.380 nan 0.000 0.424 257 Q N 0.868 120.599 119.800 -0.115 0.000 2.077 257 Q HA -0.176 4.168 4.340 0.006 0.000 0.206 257 Q C 1.336 177.288 176.000 -0.079 0.000 0.989 257 Q CA 1.430 57.191 55.803 -0.071 0.000 0.853 257 Q CB 0.098 28.814 28.738 -0.036 0.000 0.907 257 Q HN 0.207 nan 8.270 nan 0.000 0.418 258 E N 0.276 120.411 120.200 -0.109 0.000 2.107 258 E HA -0.127 4.227 4.350 0.006 0.000 0.191 258 E C 2.019 178.529 176.600 -0.150 0.000 0.982 258 E CA 0.587 56.937 56.400 -0.084 0.000 0.809 258 E CB -0.250 29.419 29.700 -0.052 0.000 0.756 258 E HN 0.335 nan 8.360 nan 0.000 0.459 259 L N 0.399 121.449 121.223 -0.288 0.000 1.973 259 L HA -0.134 4.210 4.340 0.006 0.000 0.208 259 L C 2.223 179.039 176.870 -0.089 0.000 1.073 259 L CA 1.508 56.177 54.840 -0.285 0.000 0.746 259 L CB -0.448 41.271 42.059 -0.567 0.000 0.891 259 L HN -0.088 nan 8.230 nan 0.000 0.433 260 V N -1.207 118.626 119.914 -0.135 0.000 2.599 260 V HA -0.042 4.082 4.120 0.006 0.000 0.245 260 V C 2.216 178.348 176.094 0.064 0.000 1.046 260 V CA 1.352 63.606 62.300 -0.076 0.000 1.065 260 V CB -0.440 31.121 31.823 -0.437 0.000 0.703 260 V HN 0.433 nan 8.190 nan 0.000 0.464 261 E N -0.137 120.001 120.200 -0.103 0.000 2.166 261 E HA 0.039 4.392 4.350 0.006 0.000 0.192 261 E C 2.141 178.482 176.600 -0.432 0.000 0.967 261 E CA 0.322 56.625 56.400 -0.163 0.000 0.840 261 E CB 0.155 29.791 29.700 -0.107 0.000 0.795 261 E HN 0.304 nan 8.360 nan 0.000 0.470 262 R N -0.532 119.773 120.500 -0.324 0.000 2.335 262 R HA 0.020 4.364 4.340 0.006 0.000 0.210 262 R C -0.219 175.909 176.300 -0.288 0.000 0.892 262 R CA 0.047 55.913 56.100 -0.389 0.000 1.048 262 R CB 0.316 30.475 30.300 -0.236 0.000 1.067 262 R HN 0.237 nan 8.270 nan 0.000 0.524 263 W N 0.741 121.971 121.300 -0.116 0.000 4.141 263 W HA -0.225 4.438 4.660 0.006 0.000 0.336 263 W C -0.026 176.385 176.519 -0.180 0.000 1.258 263 W CA 0.026 57.285 57.345 -0.144 0.000 0.747 263 W CB -2.851 26.548 29.460 -0.102 0.000 2.338 263 W HN 0.086 nan 8.180 nan 0.000 1.410 264 N N 1.692 120.377 118.700 -0.026 0.000 2.589 264 N HA 0.232 4.976 4.740 0.006 0.000 0.232 264 N C 0.777 176.238 175.510 -0.082 0.000 1.015 264 N CA -0.255 52.740 53.050 -0.090 0.000 0.931 264 N CB 0.560 38.965 38.487 -0.137 0.000 1.150 264 N HN -0.172 nan 8.380 nan 0.000 0.512 265 L N 2.375 123.539 121.223 -0.097 0.000 2.141 265 L HA 0.011 4.355 4.340 0.006 0.000 0.209 265 L C 2.160 178.970 176.870 -0.100 0.000 1.094 265 L CA 1.097 55.857 54.840 -0.134 0.000 0.763 265 L CB -1.741 40.186 42.059 -0.219 0.000 0.908 265 L HN 0.574 nan 8.230 nan 0.000 0.437 266 A N 0.099 122.875 122.820 -0.073 0.000 1.877 266 A HA -0.110 4.214 4.320 0.006 0.000 0.216 266 A C 2.544 180.131 177.584 0.006 0.000 1.186 266 A CA 1.763 53.784 52.037 -0.027 0.000 0.620 266 A CB -0.572 18.415 19.000 -0.021 0.000 0.822 266 A HN 0.362 nan 8.150 nan 0.000 0.443 267 A N -0.342 122.484 122.820 0.010 0.000 1.898 267 A HA 0.220 4.544 4.320 0.006 0.000 0.216 267 A C 2.466 180.088 177.584 0.062 0.000 1.181 267 A CA 1.975 54.050 52.037 0.062 0.000 0.620 267 A CB -0.884 18.167 19.000 0.085 0.000 0.819 267 A HN 1.002 nan 8.150 nan 0.000 0.442 268 A N -1.053 121.780 122.820 0.022 0.000 1.929 268 A HA -0.020 4.304 4.320 0.006 0.000 0.216 268 A C 2.440 180.128 177.584 0.173 0.000 1.176 268 A CA 1.883 53.965 52.037 0.075 0.000 0.628 268 A CB -0.862 18.060 19.000 -0.129 0.000 0.816 268 A HN 0.520 nan 8.150 nan 0.000 0.444 269 S N -0.180 115.570 115.700 0.084 0.000 2.382 269 S HA -0.195 4.279 4.470 0.006 0.000 0.228 269 S C 1.683 176.268 174.600 -0.026 0.000 1.027 269 S CA 1.709 59.938 58.200 0.048 0.000 0.991 269 S CB -0.529 62.699 63.200 0.046 0.000 0.823 269 S HN 0.554 nan 8.310 nan 0.000 0.469 270 D N 1.251 121.653 120.400 0.004 0.000 2.106 270 D HA -0.098 4.546 4.640 0.006 0.000 0.191 270 D C 1.865 178.155 176.300 -0.017 0.000 0.997 270 D CA 1.435 55.435 54.000 0.000 0.000 0.834 270 D CB -0.457 40.385 40.800 0.069 0.000 0.956 270 D HN 0.469 nan 8.370 nan 0.000 0.448 271 I N 0.211 120.792 120.570 0.018 0.000 2.226 271 I HA -0.228 3.946 4.170 0.006 0.000 0.245 271 I C 2.317 178.396 176.117 -0.064 0.000 1.100 271 I CA 0.424 61.719 61.300 -0.009 0.000 1.374 271 I CB -0.071 37.944 38.000 0.025 0.000 1.057 271 I HN 0.012 nan 8.210 nan 0.000 0.413 272 L N 1.636 122.820 121.223 -0.065 0.000 2.056 272 L HA -0.165 4.179 4.340 0.006 0.000 0.207 272 L C 2.773 179.509 176.870 -0.224 0.000 1.078 272 L CA 1.624 56.354 54.840 -0.184 0.000 0.749 272 L CB -0.717 41.230 42.059 -0.186 0.000 0.901 272 L HN 0.218 nan 8.230 nan 0.000 0.433 273 R N -0.514 119.838 120.500 -0.247 0.000 2.073 273 R HA -0.195 4.149 4.340 0.006 0.000 0.234 273 R C 2.192 178.385 176.300 -0.178 0.000 1.134 273 R CA 2.160 58.041 56.100 -0.365 0.000 0.952 273 R CB -1.240 28.523 30.300 -0.894 0.000 0.850 273 R HN 0.370 nan 8.270 nan 0.000 0.433 274 I N 1.496 121.995 120.570 -0.119 0.000 2.439 274 I HA -0.156 4.018 4.170 0.006 0.000 0.251 274 I C 2.456 178.542 176.117 -0.052 0.000 1.139 274 I CA 1.327 62.602 61.300 -0.042 0.000 1.438 274 I CB -0.109 37.864 38.000 -0.046 0.000 1.085 274 I HN 0.367 nan 8.210 nan 0.000 0.427 275 S N 0.040 115.687 115.700 -0.088 0.000 2.356 275 S HA -0.186 4.288 4.470 0.006 0.000 0.223 275 S C 2.080 176.659 174.600 -0.036 0.000 1.032 275 S CA 1.483 59.639 58.200 -0.073 0.000 1.005 275 S CB -0.189 62.955 63.200 -0.094 0.000 0.867 275 S HN 0.358 nan 8.310 nan 0.000 0.449 276 M N 0.991 120.517 119.600 -0.123 0.000 2.175 276 M HA 0.091 4.574 4.480 0.006 0.000 0.264 276 M C 2.204 178.553 176.300 0.082 0.000 1.063 276 M CA 1.069 56.247 55.300 -0.203 0.000 1.119 276 M CB -1.559 30.643 32.600 -0.663 0.000 1.377 276 M HN 0.362 nan 8.290 nan 0.000 0.415 277 L N -0.261 121.056 121.223 0.158 0.000 2.046 277 L HA -0.236 4.108 4.340 0.006 0.000 0.208 277 L C 2.667 179.604 176.870 0.112 0.000 1.077 277 L CA 1.262 56.224 54.840 0.203 0.000 0.747 277 L CB -0.642 41.510 42.059 0.154 0.000 0.896 277 L HN 0.345 nan 8.230 nan 0.000 0.432 278 K N 0.215 120.647 120.400 0.054 0.000 2.063 278 K HA -0.268 4.056 4.320 0.006 0.000 0.208 278 K C 2.020 178.646 176.600 0.043 0.000 1.048 278 K CA 1.880 58.183 56.287 0.027 0.000 0.928 278 K CB 0.099 32.588 32.500 -0.019 0.000 0.713 278 K HN 0.095 nan 8.250 nan 0.000 0.442 279 E N 0.586 120.819 120.200 0.055 0.000 2.112 279 E HA -0.132 4.222 4.350 0.006 0.000 0.190 279 E C 1.308 177.960 176.600 0.087 0.000 0.979 279 E CA 1.492 57.932 56.400 0.068 0.000 0.814 279 E CB 0.053 29.811 29.700 0.096 0.000 0.762 279 E HN 0.270 nan 8.360 nan 0.000 0.460 280 D N -1.104 119.376 120.400 0.134 0.000 2.422 280 D HA 0.191 4.834 4.640 0.006 0.000 0.218 280 D C 0.122 176.515 176.300 0.156 0.000 1.047 280 D CA 1.085 55.196 54.000 0.185 0.000 0.885 280 D CB 0.594 41.591 40.800 0.329 0.000 1.035 280 D HN 0.240 nan 8.370 nan 0.000 0.502 281 G N -0.858 108.023 108.800 0.136 0.000 2.757 281 G HA2 0.361 4.325 3.960 0.006 0.000 0.686 281 G HA3 0.361 4.325 3.960 0.006 0.000 0.686 281 G C 0.453 175.345 174.900 -0.015 0.000 1.452 281 G CA -0.262 44.876 45.100 0.064 0.000 0.922 281 G HN 0.973 nan 8.290 nan 0.000 0.588 282 G N -1.496 107.274 108.800 -0.049 0.000 2.291 282 G HA2 0.504 4.468 3.960 0.006 0.000 0.249 282 G HA3 0.504 4.468 3.960 0.006 0.000 0.249 282 G C -0.988 173.864 174.900 -0.080 0.000 1.340 282 G CA 0.436 45.471 45.100 -0.109 0.000 1.017 282 G HN 1.991 nan 8.290 nan 0.000 0.470 283 V N 1.073 120.915 119.914 -0.120 0.000 2.409 283 V HA 0.593 4.717 4.120 0.006 0.000 0.291 283 V C -0.661 175.322 176.094 -0.186 0.000 1.020 283 V CA -0.571 61.682 62.300 -0.078 0.000 0.848 283 V CB 1.192 32.962 31.823 -0.089 0.000 0.990 283 V HN 0.896 nan 8.190 nan 0.000 0.430 284 Y N 6.333 126.550 120.300 -0.137 0.000 2.361 284 Y HA 0.809 5.362 4.550 0.006 0.000 0.332 284 Y C -0.896 174.842 175.900 -0.271 0.000 1.101 284 Y CA -0.864 57.144 58.100 -0.153 0.000 1.137 284 Y CB 1.355 39.824 38.460 0.014 0.000 1.207 284 Y HN 0.540 nan 8.280 nan 0.000 0.463 285 L N 5.094 125.214 121.223 -1.838 0.000 2.445 285 L HA 0.345 4.689 4.340 0.006 0.000 0.262 285 L C -1.074 175.083 176.870 -1.189 0.000 0.974 285 L CA -1.181 52.847 54.840 -1.354 0.000 0.822 285 L CB 2.064 43.406 42.059 -1.196 0.000 1.339 285 L HN 0.593 nan 8.230 nan 0.000 0.409 286 D N 0.720 120.835 120.400 -0.475 0.000 2.399 286 D HA 0.076 4.719 4.640 0.006 0.000 0.241 286 D C 1.130 177.467 176.300 0.062 0.000 1.133 286 D CA -0.110 53.862 54.000 -0.046 0.000 0.890 286 D CB 1.876 42.712 40.800 0.059 0.000 1.201 286 D HN 0.400 nan 8.370 nan 0.000 0.432 287 V N -0.593 119.426 119.914 0.176 0.000 3.383 287 V HA -0.129 3.994 4.120 0.006 0.000 0.272 287 V C 0.853 176.886 176.094 -0.101 0.000 1.181 287 V CA 1.191 63.560 62.300 0.115 0.000 1.171 287 V CB -0.718 31.140 31.823 0.059 0.000 0.800 287 V HN 0.428 nan 8.190 nan 0.000 0.515 288 D N -1.459 118.868 120.400 -0.121 0.000 2.340 288 D HA 0.139 4.783 4.640 0.006 0.000 0.217 288 D C 0.619 176.899 176.300 -0.032 0.000 1.081 288 D CA -0.047 53.761 54.000 -0.319 0.000 0.842 288 D CB -0.094 40.582 40.800 -0.206 0.000 0.934 288 D HN 0.362 nan 8.370 nan 0.000 0.511 289 M N 0.746 120.444 119.600 0.165 0.000 2.318 289 M HA 0.435 4.919 4.480 0.006 0.000 0.347 289 M C -0.225 176.476 176.300 0.669 0.000 1.175 289 M CA -0.574 54.921 55.300 0.326 0.000 1.075 289 M CB 2.029 34.742 32.600 0.188 0.000 1.614 289 M HN -0.058 nan 8.290 nan 0.000 0.456 290 L N 2.819 124.307 121.223 0.442 0.000 2.303 290 L HA 0.584 4.928 4.340 0.006 0.000 0.266 290 L C -2.146 174.414 176.870 -0.517 0.000 1.011 290 L CA -1.975 52.846 54.840 -0.031 0.000 0.818 290 L CB 2.262 44.211 42.059 -0.182 0.000 1.326 290 L HN 0.384 nan 8.230 nan 0.000 0.435 291 P HA 0.038 nan 4.420 nan 0.000 0.271 291 P C -0.282 176.716 177.300 -0.503 0.000 1.233 291 P CA -0.182 62.001 63.100 -1.527 0.000 0.789 291 P CB 0.374 31.054 31.700 -1.699 0.000 0.951 292 G N 0.729 109.427 108.800 -0.170 0.000 2.667 292 G HA2 0.359 4.322 3.960 0.006 0.000 0.250 292 G HA3 0.359 4.322 3.960 0.006 0.000 0.250 292 G C -0.459 174.531 174.900 0.151 0.000 1.212 292 G CA -0.527 44.604 45.100 0.050 0.000 0.874 292 G HN 0.396 nan 8.290 nan 0.000 0.561 293 I N 0.371 121.025 120.570 0.139 0.000 2.412 293 I HA 0.140 4.313 4.170 0.006 0.000 0.296 293 I C 0.165 176.285 176.117 0.006 0.000 0.987 293 I CA -0.735 60.614 61.300 0.080 0.000 1.180 293 I CB 1.817 39.842 38.000 0.042 0.000 1.340 293 I HN 0.284 nan 8.210 nan 0.000 0.455 294 Q N 6.262 126.023 119.800 -0.066 0.000 2.436 294 Q HA -0.070 4.274 4.340 0.006 0.000 0.326 294 Q C -1.615 174.344 176.000 -0.068 0.000 1.079 294 Q CA -0.581 55.177 55.803 -0.075 0.000 1.049 294 Q CB 0.248 28.910 28.738 -0.128 0.000 1.047 294 Q HN 0.375 nan 8.270 nan 0.000 0.386 295 P HA -0.180 nan 4.420 nan 0.000 0.216 295 P C 0.334 177.638 177.300 0.007 0.000 1.154 295 P CA 1.372 64.484 63.100 0.019 0.000 0.865 295 P CB 0.356 32.073 31.700 0.027 0.000 0.789 296 D N -1.801 118.582 120.400 -0.030 0.000 2.333 296 D HA -0.008 4.636 4.640 0.006 0.000 0.208 296 D C 1.799 178.054 176.300 -0.075 0.000 0.984 296 D CA 0.136 54.119 54.000 -0.029 0.000 0.873 296 D CB -0.637 40.146 40.800 -0.029 0.000 0.935 296 D HN 0.042 nan 8.370 nan 0.000 0.521 297 L N -0.220 120.889 121.223 -0.190 0.000 2.089 297 L HA -0.195 4.149 4.340 0.006 0.000 0.213 297 L C 0.978 177.670 176.870 -0.298 0.000 1.079 297 L CA 1.747 56.356 54.840 -0.384 0.000 0.758 297 L CB -0.151 41.469 42.059 -0.732 0.000 0.891 297 L HN -0.092 nan 8.230 nan 0.000 0.433 298 F N -1.705 118.214 119.950 -0.050 0.000 2.729 298 F HA 0.266 4.797 4.527 0.006 0.000 0.315 298 F C 1.824 177.603 175.800 -0.036 0.000 1.102 298 F CA -0.502 57.440 58.000 -0.096 0.000 1.204 298 F CB -0.561 38.374 39.000 -0.107 0.000 1.052 298 F HN -0.019 nan 8.300 nan 0.000 0.551 299 K N 0.789 121.283 120.400 0.156 0.000 2.442 299 K HA -0.125 4.199 4.320 0.006 0.000 0.199 299 K C 1.229 177.885 176.600 0.093 0.000 1.044 299 K CA 1.654 58.013 56.287 0.120 0.000 0.941 299 K CB 0.056 32.598 32.500 0.070 0.000 0.759 299 K HN 0.259 nan 8.250 nan 0.000 0.472 300 S N -0.593 115.151 115.700 0.074 0.000 2.629 300 S HA 0.262 4.736 4.470 0.006 0.000 0.236 300 S C 0.327 174.944 174.600 0.029 0.000 1.010 300 S CA -0.698 57.527 58.200 0.042 0.000 0.981 300 S CB 0.042 63.256 63.200 0.023 0.000 0.919 300 S HN 0.117 nan 8.310 nan 0.000 0.514 301 I N 3.647 124.239 120.570 0.037 0.000 2.281 301 I HA 0.235 4.408 4.170 0.006 0.000 0.293 301 I C -0.551 175.650 176.117 0.140 0.000 1.085 301 I CA -0.539 60.774 61.300 0.021 0.000 1.257 301 I CB 0.136 38.012 38.000 -0.206 0.000 1.430 301 I HN 0.095 nan 8.210 nan 0.000 0.489 302 N N 6.705 125.428 118.700 0.038 0.000 2.475 302 N HA 0.027 4.771 4.740 0.006 0.000 0.267 302 N C 0.059 175.420 175.510 -0.250 0.000 1.169 302 N CA -0.045 52.971 53.050 -0.056 0.000 0.947 302 N CB 0.934 39.380 38.487 -0.068 0.000 1.061 302 N HN 0.495 nan 8.380 nan 0.000 0.466 303 K N 3.574 123.625 120.400 -0.582 0.000 2.447 303 K HA 0.070 4.394 4.320 0.006 0.000 0.281 303 K C -2.062 174.145 176.600 -0.655 0.000 1.031 303 K CA -0.993 54.517 56.287 -1.295 0.000 1.019 303 K CB 0.244 31.827 32.500 -1.529 0.000 0.918 303 K HN 0.300 nan 8.250 nan 0.000 0.476 304 P HA -0.080 nan 4.420 nan 0.000 0.262 304 P C -0.207 176.955 177.300 -0.230 0.000 1.182 304 P CA 0.152 63.100 63.100 -0.255 0.000 0.761 304 P CB 0.551 32.162 31.700 -0.148 0.000 0.795 305 D N 1.632 121.940 120.400 -0.155 0.000 2.182 305 D HA -0.135 4.509 4.640 0.006 0.000 0.201 305 D C 1.755 178.000 176.300 -0.091 0.000 0.986 305 D CA 1.824 55.751 54.000 -0.123 0.000 0.847 305 D CB 0.002 40.752 40.800 -0.084 0.000 0.942 305 D HN 0.466 nan 8.370 nan 0.000 0.467 306 S N 0.741 116.398 115.700 -0.071 0.000 2.423 306 S HA -0.101 4.373 4.470 0.006 0.000 0.231 306 S C 1.370 175.955 174.600 -0.025 0.000 1.014 306 S CA 0.029 58.206 58.200 -0.038 0.000 0.965 306 S CB -0.537 62.648 63.200 -0.025 0.000 0.785 306 S HN 0.385 nan 8.310 nan 0.000 0.495 307 I N 1.442 121.989 120.570 -0.038 0.000 2.499 307 I HA 0.527 4.701 4.170 0.006 0.000 0.296 307 I C 0.352 176.483 176.117 0.023 0.000 0.992 307 I CA -0.910 60.399 61.300 0.015 0.000 1.297 307 I CB 1.298 39.341 38.000 0.071 0.000 1.410 307 I HN 0.081 nan 8.210 nan 0.000 0.507 308 T N 1.039 115.638 114.554 0.076 0.000 2.813 308 T HA 0.161 4.514 4.350 0.006 0.000 0.297 308 T C 0.907 175.687 174.700 0.133 0.000 1.036 308 T CA -0.436 61.714 62.100 0.083 0.000 1.044 308 T CB 0.750 69.674 68.868 0.094 0.000 0.993 308 T HN 0.691 nan 8.240 nan 0.000 0.535 309 N N 0.692 119.465 118.700 0.122 0.000 2.223 309 N HA -0.078 4.666 4.740 0.006 0.000 0.185 309 N C 1.981 177.631 175.510 0.233 0.000 1.016 309 N CA 1.376 54.534 53.050 0.180 0.000 0.863 309 N CB -0.899 37.669 38.487 0.135 0.000 0.983 309 N HN 0.727 nan 8.380 nan 0.000 0.429 310 T N 0.314 114.975 114.554 0.178 0.000 2.701 310 T HA -0.044 4.309 4.350 0.006 0.000 0.263 310 T C 2.136 176.945 174.700 0.182 0.000 1.040 310 T CA 1.235 63.433 62.100 0.164 0.000 1.147 310 T CB -0.308 68.638 68.868 0.131 0.000 0.865 310 T HN 0.169 nan 8.240 nan 0.000 0.426 311 S N 0.274 116.088 115.700 0.190 0.000 2.359 311 S HA -0.159 4.315 4.470 0.006 0.000 0.223 311 S C 1.610 176.360 174.600 0.251 0.000 1.039 311 S CA 1.256 59.574 58.200 0.197 0.000 1.042 311 S CB -0.588 62.727 63.200 0.190 0.000 0.915 311 S HN 0.607 nan 8.310 nan 0.000 0.439 312 W N 2.258 123.609 121.300 0.084 0.000 2.321 312 W HA -0.181 4.485 4.660 0.009 0.000 0.306 312 W C 1.958 178.553 176.519 0.127 0.000 1.217 312 W CA 1.447 58.854 57.345 0.103 0.000 1.257 312 W CB -0.100 29.422 29.460 0.102 0.000 1.145 312 W HN 0.337 nan 8.180 nan 0.000 0.509 313 E N -0.076 120.234 120.200 0.184 0.000 2.150 313 E HA -0.244 4.110 4.350 0.006 0.000 0.193 313 E C 2.055 178.688 176.600 0.056 0.000 0.985 313 E CA 1.326 57.783 56.400 0.095 0.000 0.814 313 E CB -0.711 29.080 29.700 0.151 0.000 0.752 313 E HN 0.429 nan 8.360 nan 0.000 0.466 314 M N 0.095 119.745 119.600 0.083 0.000 2.254 314 M HA -0.073 4.411 4.480 0.006 0.000 0.265 314 M C 2.103 178.419 176.300 0.027 0.000 1.066 314 M CA 0.935 56.288 55.300 0.088 0.000 1.123 314 M CB 0.078 32.746 32.600 0.114 0.000 1.388 314 M HN 0.023 nan 8.290 nan 0.000 0.425 315 I N 0.122 120.661 120.570 -0.051 0.000 2.286 315 I HA -0.305 3.869 4.170 0.006 0.000 0.245 315 I C 2.060 177.949 176.117 -0.380 0.000 1.104 315 I CA 1.280 62.477 61.300 -0.172 0.000 1.397 315 I CB -0.194 37.682 38.000 -0.208 0.000 1.072 315 I HN 0.224 nan 8.210 nan 0.000 0.417 316 K N 0.512 120.673 120.400 -0.399 0.000 2.103 316 K HA -0.176 4.148 4.320 0.006 0.000 0.207 316 K C 2.032 178.606 176.600 -0.044 0.000 1.048 316 K CA 1.300 57.429 56.287 -0.262 0.000 0.930 316 K CB -0.168 32.337 32.500 0.009 0.000 0.716 316 K HN 0.302 nan 8.250 nan 0.000 0.444 317 L N 0.849 122.038 121.223 -0.056 0.000 2.072 317 L HA -0.164 4.180 4.340 0.006 0.000 0.205 317 L C 2.183 178.894 176.870 -0.266 0.000 1.079 317 L CA 1.263 56.044 54.840 -0.099 0.000 0.752 317 L CB -0.258 41.780 42.059 -0.036 0.000 0.906 317 L HN 0.243 nan 8.230 nan 0.000 0.436 318 E N 0.074 120.155 120.200 -0.198 0.000 2.110 318 E HA -0.210 4.144 4.350 0.006 0.000 0.193 318 E C 2.256 178.500 176.600 -0.595 0.000 0.988 318 E CA 1.055 57.312 56.400 -0.237 0.000 0.804 318 E CB -0.128 29.535 29.700 -0.062 0.000 0.745 318 E HN 0.494 nan 8.360 nan 0.000 0.458 319 A N 1.430 123.800 122.820 -0.750 0.000 1.877 319 A HA -0.194 4.130 4.320 0.006 0.000 0.216 319 A C 2.200 179.532 177.584 -0.421 0.000 1.186 319 A CA 1.166 52.641 52.037 -0.936 0.000 0.620 319 A CB -0.657 17.849 19.000 -0.823 0.000 0.822 319 A HN 0.137 nan 8.150 nan 0.000 0.443 320 I N -0.517 119.925 120.570 -0.213 0.000 2.194 320 I HA -0.312 3.861 4.170 0.006 0.000 0.246 320 I C 2.510 178.392 176.117 -0.390 0.000 1.093 320 I CA 1.432 62.599 61.300 -0.222 0.000 1.355 320 I CB -0.230 37.629 38.000 -0.234 0.000 1.046 320 I HN 0.305 nan 8.210 nan 0.000 0.413 321 M N -0.268 119.069 119.600 -0.438 0.000 2.349 321 M HA -0.113 4.370 4.480 0.006 0.000 0.266 321 M C 2.195 178.258 176.300 -0.394 0.000 1.076 321 M CA 1.274 56.324 55.300 -0.417 0.000 1.126 321 M CB -1.031 31.284 32.600 -0.475 0.000 1.392 321 M HN 0.190 nan 8.290 nan 0.000 0.440 322 K N 0.159 120.233 120.400 -0.544 0.000 2.026 322 K HA -0.181 4.143 4.320 0.006 0.000 0.208 322 K C 1.560 177.769 176.600 -0.652 0.000 1.048 322 K CA 1.647 57.515 56.287 -0.698 0.000 0.929 322 K CB 0.040 31.836 32.500 -1.173 0.000 0.713 322 K HN 0.210 nan 8.250 nan 0.000 0.439 323 Y N -0.074 120.039 120.300 -0.312 0.000 2.510 323 Y HA 0.117 4.670 4.550 0.006 0.000 0.273 323 Y C 1.697 177.425 175.900 -0.286 0.000 1.119 323 Y CA 0.328 58.285 58.100 -0.238 0.000 1.286 323 Y CB 0.598 38.954 38.460 -0.173 0.000 1.061 323 Y HN -0.058 nan 8.280 nan 0.000 0.542 324 K N -0.264 119.936 120.400 -0.335 0.000 2.425 324 K HA 0.113 4.436 4.320 0.006 0.000 0.201 324 K C 0.201 176.457 176.600 -0.573 0.000 1.128 324 K CA 0.337 56.257 56.287 -0.611 0.000 1.000 324 K CB 0.464 32.200 32.500 -1.273 0.000 0.961 324 K HN 0.248 nan 8.250 nan 0.000 0.555 325 E N 0.090 120.049 120.200 -0.402 0.000 2.722 325 E HA -0.249 4.105 4.350 0.006 0.000 0.265 325 E C 0.131 176.677 176.600 -0.091 0.000 1.081 325 E CA 0.280 56.556 56.400 -0.208 0.000 0.781 325 E CB -1.518 28.104 29.700 -0.131 0.000 1.372 325 E HN 0.214 nan 8.360 nan 0.000 0.423 326 Y N -0.652 119.583 120.300 -0.108 0.000 2.151 326 Y HA -0.073 4.481 4.550 0.006 0.000 0.284 326 Y C 1.508 177.356 175.900 -0.087 0.000 1.166 326 Y CA 1.121 59.167 58.100 -0.090 0.000 1.163 326 Y CB 0.044 38.451 38.460 -0.087 0.000 0.974 326 Y HN 0.136 nan 8.280 nan 0.000 0.511 327 I N 2.308 122.909 120.570 0.052 0.000 2.382 327 I HA 0.259 4.432 4.170 0.006 0.000 0.286 327 I C -2.441 173.701 176.117 0.041 0.000 1.002 327 I CA -2.198 59.111 61.300 0.016 0.000 1.135 327 I CB 1.852 39.824 38.000 -0.046 0.000 1.288 327 I HN -0.195 nan 8.210 nan 0.000 0.448 328 P HA 0.289 nan 4.420 nan 0.000 0.281 328 P C 0.703 178.027 177.300 0.041 0.000 1.252 328 P CA 0.139 63.254 63.100 0.025 0.000 0.778 328 P CB 1.323 33.030 31.700 0.012 0.000 0.895 329 G N 1.853 110.674 108.800 0.036 0.000 2.218 329 G HA2 -0.261 3.703 3.960 0.006 0.000 0.216 329 G HA3 -0.261 3.703 3.960 0.006 0.000 0.216 329 G C -0.233 174.688 174.900 0.034 0.000 0.994 329 G CA -0.527 44.589 45.100 0.027 0.000 0.637 329 G HN 0.523 nan 8.290 nan 0.000 0.505 330 Y N 2.604 122.876 120.300 -0.047 0.000 2.526 330 Y HA 0.482 5.035 4.550 0.006 0.000 0.330 330 Y C 1.312 177.175 175.900 -0.061 0.000 1.156 330 Y CA 1.032 59.103 58.100 -0.048 0.000 1.419 330 Y CB 0.788 39.196 38.460 -0.086 0.000 1.250 330 Y HN 0.185 nan 8.280 nan 0.000 0.540 331 T N 2.743 117.179 114.554 -0.196 0.000 2.903 331 T HA 0.154 4.508 4.350 0.006 0.000 0.314 331 T C 0.661 175.393 174.700 0.054 0.000 1.078 331 T CA 0.351 62.408 62.100 -0.072 0.000 1.114 331 T CB 0.163 68.953 68.868 -0.131 0.000 0.987 331 T HN 0.777 nan 8.240 nan 0.000 0.548 332 S N 2.449 118.161 115.700 0.021 0.000 2.937 332 S HA 0.221 4.695 4.470 0.006 0.000 0.252 332 S C 1.389 176.039 174.600 0.084 0.000 1.022 332 S CA -0.501 57.722 58.200 0.039 0.000 1.079 332 S CB 0.066 63.251 63.200 -0.025 0.000 1.035 332 S HN 0.830 nan 8.310 nan 0.000 0.594 333 K N 2.491 122.922 120.400 0.052 0.000 2.034 333 K HA -0.230 4.094 4.320 0.006 0.000 0.214 333 K C 1.306 177.941 176.600 0.058 0.000 1.051 333 K CA 2.278 58.593 56.287 0.046 0.000 0.931 333 K CB -0.278 32.242 32.500 0.033 0.000 0.715 333 K HN 0.335 nan 8.250 nan 0.000 0.446 334 N N -0.013 118.732 118.700 0.075 0.000 2.109 334 N HA -0.093 4.651 4.740 0.006 0.000 0.188 334 N C 1.479 177.024 175.510 0.059 0.000 1.034 334 N CA 1.146 54.238 53.050 0.071 0.000 0.846 334 N CB -0.529 38.009 38.487 0.084 0.000 1.010 334 N HN 0.158 nan 8.380 nan 0.000 0.425 335 F N 2.145 122.042 119.950 -0.089 0.000 2.063 335 F HA -0.254 4.277 4.527 0.007 0.000 0.298 335 F C 1.230 176.980 175.800 -0.083 0.000 1.109 335 F CA 1.701 59.609 58.000 -0.153 0.000 1.212 335 F CB -0.281 38.578 39.000 -0.234 0.000 0.973 335 F HN 0.023 nan 8.300 nan 0.000 0.480 336 D N -0.389 120.034 120.400 0.039 0.000 2.392 336 D HA -0.112 4.532 4.640 0.006 0.000 0.228 336 D C 2.084 178.341 176.300 -0.073 0.000 1.003 336 D CA 0.607 54.592 54.000 -0.024 0.000 0.917 336 D CB -0.185 40.652 40.800 0.062 0.000 0.890 336 D HN 0.334 nan 8.370 nan 0.000 0.532 337 M N -0.215 119.340 119.600 -0.075 0.000 2.388 337 M HA 0.082 4.566 4.480 0.006 0.000 0.265 337 M C 0.924 177.180 176.300 -0.072 0.000 1.088 337 M CA 0.213 55.483 55.300 -0.050 0.000 1.134 337 M CB -0.410 32.182 32.600 -0.013 0.000 1.384 337 M HN -0.034 nan 8.290 nan 0.000 0.447 338 L N 1.213 122.351 121.223 -0.141 0.000 2.492 338 L HA -0.067 4.277 4.340 0.006 0.000 0.280 338 L C 0.651 177.462 176.870 -0.100 0.000 1.240 338 L CA -0.069 54.697 54.840 -0.123 0.000 0.831 338 L CB -0.073 41.848 42.059 -0.231 0.000 1.100 338 L HN 0.092 nan 8.230 nan 0.000 0.505 339 D N 0.643 121.015 120.400 -0.047 0.000 2.443 339 D HA -0.051 4.592 4.640 0.006 0.000 0.239 339 D C 1.046 177.325 176.300 -0.034 0.000 1.136 339 D CA 0.302 54.284 54.000 -0.029 0.000 0.879 339 D CB 0.868 41.663 40.800 -0.009 0.000 1.195 339 D HN 0.489 nan 8.370 nan 0.000 0.443 340 E N 1.549 121.738 120.200 -0.018 0.000 2.114 340 E HA -0.311 4.043 4.350 0.006 0.000 0.199 340 E C 1.472 178.084 176.600 0.020 0.000 1.008 340 E CA 1.469 57.870 56.400 0.002 0.000 0.810 340 E CB 0.098 29.806 29.700 0.015 0.000 0.739 340 E HN 0.682 nan 8.360 nan 0.000 0.456 341 E N 0.169 120.379 120.200 0.017 0.000 2.070 341 E HA -0.219 4.135 4.350 0.006 0.000 0.197 341 E C 1.997 178.626 176.600 0.048 0.000 1.004 341 E CA 1.711 58.127 56.400 0.026 0.000 0.805 341 E CB 0.092 29.801 29.700 0.016 0.000 0.744 341 E HN 0.091 nan 8.360 nan 0.000 0.451 342 V N 1.025 120.973 119.914 0.056 0.000 2.323 342 V HA -0.241 3.883 4.120 0.006 0.000 0.244 342 V C 2.489 178.701 176.094 0.196 0.000 1.041 342 V CA 1.984 64.356 62.300 0.120 0.000 1.025 342 V CB -0.709 31.202 31.823 0.147 0.000 0.656 342 V HN 0.332 nan 8.190 nan 0.000 0.451 343 Q N -0.144 119.693 119.800 0.063 0.000 2.133 343 Q HA -0.298 4.046 4.340 0.006 0.000 0.208 343 Q C 2.466 178.676 176.000 0.351 0.000 0.991 343 Q CA 2.075 57.940 55.803 0.102 0.000 0.867 343 Q CB -0.238 28.471 28.738 -0.048 0.000 0.911 343 Q HN 0.593 nan 8.270 nan 0.000 0.417 344 R N -0.477 120.130 120.500 0.178 0.000 2.093 344 R HA 0.001 4.344 4.340 0.006 0.000 0.224 344 R C 2.548 178.889 176.300 0.068 0.000 1.101 344 R CA 0.992 57.149 56.100 0.096 0.000 0.979 344 R CB -0.009 30.320 30.300 0.050 0.000 0.877 344 R HN 0.063 nan 8.270 nan 0.000 0.441 345 S N 0.705 116.451 115.700 0.076 0.000 2.365 345 S HA -0.167 4.307 4.470 0.006 0.000 0.225 345 S C 1.546 176.145 174.600 -0.003 0.000 1.039 345 S CA 1.446 59.653 58.200 0.011 0.000 1.033 345 S CB -0.298 62.884 63.200 -0.031 0.000 0.887 345 S HN 0.176 nan 8.310 nan 0.000 0.447 346 F N 1.547 121.540 119.950 0.072 0.000 2.102 346 F HA -0.088 4.443 4.527 0.006 0.000 0.298 346 F C 2.562 178.401 175.800 0.066 0.000 1.105 346 F CA 1.418 59.471 58.000 0.089 0.000 1.239 346 F CB -0.476 38.666 39.000 0.236 0.000 0.991 346 F HN 0.227 nan 8.300 nan 0.000 0.474 347 E N -0.336 119.910 120.200 0.077 0.000 2.058 347 E HA -0.275 4.078 4.350 0.006 0.000 0.194 347 E C 2.445 178.915 176.600 -0.218 0.000 0.997 347 E CA 1.544 57.662 56.400 -0.469 0.000 0.801 347 E CB -0.254 29.055 29.700 -0.653 0.000 0.746 347 E HN 0.322 nan 8.360 nan 0.000 0.450 348 S N 0.161 115.807 115.700 -0.090 0.000 2.353 348 S HA -0.208 4.266 4.470 0.006 0.000 0.222 348 S C 2.153 176.739 174.600 -0.024 0.000 1.035 348 S CA 1.596 59.762 58.200 -0.056 0.000 1.025 348 S CB -0.347 62.835 63.200 -0.030 0.000 0.902 348 S HN 0.373 nan 8.310 nan 0.000 0.440 349 A N 1.210 124.049 122.820 0.032 0.000 1.908 349 A HA 0.025 4.349 4.320 0.006 0.000 0.218 349 A C 2.086 179.683 177.584 0.022 0.000 1.181 349 A CA 1.642 53.715 52.037 0.060 0.000 0.627 349 A CB -0.817 18.303 19.000 0.199 0.000 0.818 349 A HN 0.549 nan 8.150 nan 0.000 0.445 350 L N -0.335 120.919 121.223 0.052 0.000 2.478 350 L HA 0.073 4.417 4.340 0.006 0.000 0.223 350 L C 2.461 179.298 176.870 -0.055 0.000 1.140 350 L CA 1.342 56.180 54.840 -0.003 0.000 0.842 350 L CB -0.899 41.196 42.059 0.060 0.000 0.953 350 L HN 0.304 nan 8.230 nan 0.000 0.452 351 S N -0.766 114.895 115.700 -0.064 0.000 2.377 351 S HA -0.054 4.420 4.470 0.006 0.000 0.223 351 S C 1.669 176.240 174.600 -0.049 0.000 1.030 351 S CA 1.077 59.237 58.200 -0.067 0.000 0.970 351 S CB 0.015 63.172 63.200 -0.073 0.000 0.830 351 S HN 0.593 nan 8.310 nan 0.000 0.473 352 S N 0.848 116.521 115.700 -0.045 0.000 2.685 352 S HA 0.291 4.765 4.470 0.006 0.000 0.240 352 S C -0.150 174.424 174.600 -0.044 0.000 0.967 352 S CA -0.339 57.838 58.200 -0.039 0.000 1.009 352 S CB -0.062 63.118 63.200 -0.034 0.000 0.776 352 S HN -0.012 nan 8.310 nan 0.000 0.467 353 K N 1.462 121.833 120.400 -0.049 0.000 2.483 353 K HA 0.489 4.813 4.320 0.006 0.000 0.256 353 K C 0.198 176.778 176.600 -0.034 0.000 0.961 353 K CA -0.312 55.943 56.287 -0.054 0.000 0.873 353 K CB 1.695 34.145 32.500 -0.083 0.000 1.107 353 K HN 0.174 nan 8.250 nan 0.000 0.432 354 S N 1.019 116.704 115.700 -0.025 0.000 2.327 354 S HA -0.050 4.424 4.470 0.006 0.000 0.213 354 S C 0.620 175.224 174.600 0.006 0.000 1.032 354 S CA 0.702 58.896 58.200 -0.010 0.000 0.960 354 S CB -0.029 63.164 63.200 -0.012 0.000 0.900 354 S HN 0.756 nan 8.310 nan 0.000 0.469 355 D N 0.492 120.890 120.400 -0.003 0.000 2.299 355 D HA 0.282 4.926 4.640 0.006 0.000 0.243 355 D C 0.307 176.600 176.300 -0.012 0.000 0.982 355 D CA -0.676 53.323 54.000 -0.000 0.000 0.924 355 D CB 1.712 42.505 40.800 -0.013 0.000 1.238 355 D HN -0.064 nan 8.370 nan 0.000 0.484 356 K N 0.395 120.770 120.400 -0.042 0.000 2.218 356 K HA -0.129 4.195 4.320 0.006 0.000 0.205 356 K C 1.521 178.073 176.600 -0.079 0.000 1.046 356 K CA 1.152 57.365 56.287 -0.124 0.000 0.933 356 K CB -0.008 32.305 32.500 -0.311 0.000 0.728 356 K HN 0.346 nan 8.250 nan 0.000 0.454 357 S N 0.722 116.394 115.700 -0.047 0.000 2.555 357 S HA -0.043 4.431 4.470 0.006 0.000 0.230 357 S C 0.837 175.414 174.600 -0.039 0.000 0.978 357 S CA 0.684 58.869 58.200 -0.024 0.000 0.934 357 S CB 0.016 63.208 63.200 -0.012 0.000 0.766 357 S HN 0.387 nan 8.310 nan 0.000 0.533 358 E N 0.183 120.345 120.200 -0.063 0.000 2.472 358 E HA 0.153 4.507 4.350 0.006 0.000 0.196 358 E C 0.952 177.462 176.600 -0.151 0.000 1.033 358 E CA 0.104 56.453 56.400 -0.086 0.000 0.886 358 E CB 0.226 29.881 29.700 -0.073 0.000 0.944 358 E HN 0.386 nan 8.360 nan 0.000 0.492 359 I N -0.186 120.270 120.570 -0.190 0.000 3.136 359 I HA 0.092 4.266 4.170 0.006 0.000 0.262 359 I C 0.678 176.544 176.117 -0.420 0.000 1.132 359 I CA 0.645 61.729 61.300 -0.359 0.000 1.450 359 I CB -0.409 37.352 38.000 -0.399 0.000 1.315 359 I HN -0.083 nan 8.210 nan 0.000 0.460 360 F N 0.804 120.666 119.950 -0.147 0.000 2.408 360 F HA 0.480 5.011 4.527 0.006 0.000 0.325 360 F C 0.167 175.879 175.800 -0.145 0.000 1.082 360 F CA -1.044 56.848 58.000 -0.180 0.000 1.032 360 F CB 0.775 39.617 39.000 -0.264 0.000 1.259 360 F HN -0.247 nan 8.300 nan 0.000 0.503 361 L N 5.562 126.846 121.223 0.101 0.000 2.262 361 L HA 0.501 4.845 4.340 0.006 0.000 0.288 361 L C -2.301 174.575 176.870 0.011 0.000 1.035 361 L CA -2.151 52.712 54.840 0.038 0.000 0.820 361 L CB 0.452 42.536 42.059 0.042 0.000 1.204 361 L HN 0.238 nan 8.230 nan 0.000 0.424 362 P HA -0.015 nan 4.420 nan 0.000 0.265 362 P C 1.055 178.372 177.300 0.028 0.000 1.193 362 P CA 0.047 63.156 63.100 0.016 0.000 0.765 362 P CB 0.817 32.540 31.700 0.038 0.000 0.823 363 L N 0.651 121.868 121.223 -0.011 0.000 2.013 363 L HA -0.230 4.113 4.340 0.006 0.000 0.212 363 L C 1.378 178.303 176.870 0.092 0.000 1.073 363 L CA 1.532 56.356 54.840 -0.026 0.000 0.753 363 L CB -0.867 41.000 42.059 -0.321 0.000 0.890 363 L HN 0.474 nan 8.230 nan 0.000 0.432 364 D N -0.364 120.157 120.400 0.202 0.000 3.321 364 D HA -0.238 4.406 4.640 0.006 0.000 0.178 364 D C 0.002 176.459 176.300 0.261 0.000 1.208 364 D CA 1.770 55.913 54.000 0.238 0.000 1.074 364 D CB -0.515 40.357 40.800 0.119 0.000 0.560 364 D HN 0.228 nan 8.370 nan 0.000 0.618 365 D N 1.150 121.631 120.400 0.134 0.000 2.374 365 D HA 0.399 5.043 4.640 0.006 0.000 0.240 365 D C -0.126 176.215 176.300 0.068 0.000 1.229 365 D CA 0.118 54.172 54.000 0.090 0.000 0.895 365 D CB -0.128 40.700 40.800 0.047 0.000 1.046 365 D HN 0.153 nan 8.370 nan 0.000 0.498 366 I N 2.508 123.124 120.570 0.078 0.000 2.359 366 I HA 0.190 4.364 4.170 0.006 0.000 0.294 366 I C 0.675 176.794 176.117 0.003 0.000 0.987 366 I CA -0.519 60.790 61.300 0.015 0.000 1.225 366 I CB 1.178 39.167 38.000 -0.018 0.000 1.366 366 I HN -0.127 nan 8.210 nan 0.000 0.466 367 K N 4.556 124.948 120.400 -0.014 0.000 2.156 367 K HA 0.823 5.147 4.320 0.006 0.000 0.250 367 K C -1.306 175.288 176.600 -0.009 0.000 0.955 367 K CA -0.710 55.574 56.287 -0.005 0.000 0.855 367 K CB 2.677 35.177 32.500 -0.001 0.000 1.101 367 K HN 0.296 nan 8.250 nan 0.000 0.434 368 V N 0.365 120.284 119.914 0.008 0.000 3.167 368 V HA 0.336 4.460 4.120 0.006 0.000 0.293 368 V C -1.455 174.661 176.094 0.036 0.000 1.379 368 V CA -0.590 61.724 62.300 0.023 0.000 1.019 368 V CB 2.369 34.209 31.823 0.029 0.000 1.115 368 V HN 0.835 nan 8.190 nan 0.000 0.442 369 S N 4.397 120.128 115.700 0.052 0.000 2.585 369 S HA 0.576 5.050 4.470 0.006 0.000 0.277 369 S C -1.883 172.761 174.600 0.074 0.000 1.241 369 S CA -1.122 57.111 58.200 0.056 0.000 1.041 369 S CB 1.704 64.937 63.200 0.055 0.000 0.987 369 S HN 0.678 nan 8.310 nan 0.000 0.512 370 P HA -0.031 nan 4.420 nan 0.000 0.226 370 P C 0.813 178.173 177.300 0.101 0.000 1.146 370 P CA 0.505 63.654 63.100 0.081 0.000 0.773 370 P CB 0.115 31.860 31.700 0.074 0.000 0.772 371 L N -1.002 120.270 121.223 0.081 0.000 2.558 371 L HA 0.103 4.446 4.340 0.006 0.000 0.225 371 L C 1.143 178.095 176.870 0.137 0.000 1.128 371 L CA 0.785 55.658 54.840 0.054 0.000 0.868 371 L CB -0.976 41.078 42.059 -0.008 0.000 1.006 371 L HN 0.132 nan 8.230 nan 0.000 0.454 372 E N -2.277 118.033 120.200 0.184 0.000 2.392 372 E HA 0.607 4.961 4.350 0.006 0.000 0.269 372 E C -1.278 175.471 176.600 0.248 0.000 0.924 372 E CA -0.911 55.665 56.400 0.293 0.000 0.784 372 E CB 2.260 32.207 29.700 0.411 0.000 1.292 372 E HN -0.247 nan 8.360 nan 0.000 0.447 373 V N 1.954 122.064 119.914 0.326 0.000 2.444 373 V HA 0.283 4.407 4.120 0.006 0.000 0.294 373 V C -0.269 176.071 176.094 0.410 0.000 1.022 373 V CA -1.096 61.384 62.300 0.300 0.000 0.850 373 V CB 1.394 33.371 31.823 0.256 0.000 0.992 373 V HN 0.555 nan 8.190 nan 0.000 0.426 374 K N 4.278 124.860 120.400 0.303 0.000 2.295 374 K HA 0.566 4.890 4.320 0.006 0.000 0.270 374 K C -0.571 176.223 176.600 0.324 0.000 1.011 374 K CA -0.065 56.405 56.287 0.305 0.000 0.953 374 K CB 2.057 34.655 32.500 0.163 0.000 0.956 374 K HN 0.656 nan 8.250 nan 0.000 0.477 375 I N 0.120 120.885 120.570 0.326 0.000 2.894 375 I HA 0.339 4.513 4.170 0.006 0.000 0.302 375 I C -0.963 175.262 176.117 0.180 0.000 1.188 375 I CA -0.729 60.670 61.300 0.165 0.000 1.014 375 I CB 2.093 40.095 38.000 0.003 0.000 1.242 375 I HN 0.681 nan 8.210 nan 0.000 0.430 376 A N 5.234 128.071 122.820 0.029 0.000 2.351 376 A HA 0.604 4.927 4.320 0.006 0.000 0.257 376 A C -1.291 176.249 177.584 -0.073 0.000 1.087 376 A CA 0.130 52.182 52.037 0.025 0.000 0.798 376 A CB 0.147 19.058 19.000 -0.150 0.000 1.033 376 A HN 0.505 nan 8.150 nan 0.000 0.488 377 F N 0.289 120.264 119.950 0.042 0.000 2.482 377 F HA 0.596 5.127 4.527 0.007 0.000 0.331 377 F C 0.542 176.361 175.800 0.032 0.000 1.115 377 F CA -0.025 58.003 58.000 0.047 0.000 0.955 377 F CB 2.197 41.236 39.000 0.065 0.000 1.136 377 F HN 0.679 nan 8.300 nan 0.000 0.452 378 A N 3.118 126.036 122.820 0.162 0.000 2.343 378 A HA 0.549 4.873 4.320 0.006 0.000 0.308 378 A C -0.177 177.486 177.584 0.132 0.000 1.092 378 A CA -0.751 51.358 52.037 0.121 0.000 0.751 378 A CB 0.565 19.595 19.000 0.050 0.000 1.203 378 A HN 0.852 nan 8.150 nan 0.000 0.452 379 N N 1.637 120.414 118.700 0.127 0.000 2.738 379 N HA -0.233 4.510 4.740 0.006 0.000 0.249 379 N C 0.199 175.791 175.510 0.137 0.000 1.047 379 N CA 1.361 54.479 53.050 0.112 0.000 0.707 379 N CB -1.190 37.349 38.487 0.087 0.000 0.937 379 N HN 0.967 nan 8.380 nan 0.000 0.545 380 N N -2.652 116.157 118.700 0.181 0.000 2.936 380 N HA -0.187 4.557 4.740 0.006 0.000 0.236 380 N C -0.981 174.718 175.510 0.317 0.000 0.930 380 N CA 1.680 54.854 53.050 0.207 0.000 0.966 380 N CB -0.642 37.922 38.487 0.128 0.000 1.090 380 N HN 0.433 nan 8.380 nan 0.000 0.592 381 S N -0.247 115.626 115.700 0.289 0.000 2.536 381 S HA 0.636 5.110 4.470 0.006 0.000 0.298 381 S C 0.179 174.752 174.600 -0.044 0.000 1.083 381 S CA -0.642 57.661 58.200 0.171 0.000 0.995 381 S CB 2.235 65.488 63.200 0.087 0.000 1.058 381 S HN 0.375 nan 8.310 nan 0.000 0.488 382 V N 1.794 121.514 119.914 -0.323 0.000 2.872 382 V HA 0.527 4.651 4.120 0.006 0.000 0.307 382 V C -0.080 175.850 176.094 -0.273 0.000 1.072 382 V CA 0.026 61.976 62.300 -0.584 0.000 1.148 382 V CB 0.061 31.631 31.823 -0.422 0.000 0.954 382 V HN 0.827 nan 8.190 nan 0.000 0.490 383 I N 3.776 124.180 120.570 -0.276 0.000 2.644 383 I HA 0.466 4.640 4.170 0.006 0.000 0.291 383 I C 0.181 176.173 176.117 -0.208 0.000 1.180 383 I CA -0.678 60.519 61.300 -0.172 0.000 1.040 383 I CB 2.121 40.063 38.000 -0.096 0.000 1.255 383 I HN 0.895 nan 8.210 nan 0.000 0.422 384 N N 6.613 125.186 118.700 -0.212 0.000 2.295 384 N HA -0.059 4.685 4.740 0.006 0.000 0.221 384 N C 0.704 176.171 175.510 -0.072 0.000 1.129 384 N CA -0.289 52.589 53.050 -0.287 0.000 0.836 384 N CB 0.227 38.427 38.487 -0.478 0.000 1.040 384 N HN 0.828 nan 8.380 nan 0.000 0.494 385 Q N -0.772 118.999 119.800 -0.049 0.000 2.500 385 Q HA 0.173 4.517 4.340 0.006 0.000 0.213 385 Q C -0.160 175.803 176.000 -0.061 0.000 0.974 385 Q CA 0.603 56.411 55.803 0.007 0.000 0.918 385 Q CB 0.099 28.812 28.738 -0.042 0.000 0.980 385 Q HN 0.315 nan 8.270 nan 0.000 0.505 386 A N 0.891 123.645 122.820 -0.109 0.000 2.465 386 A HA 0.674 4.998 4.320 0.006 0.000 0.292 386 A C -1.453 176.149 177.584 0.030 0.000 1.041 386 A CA -0.776 51.127 52.037 -0.224 0.000 0.718 386 A CB 1.242 19.828 19.000 -0.690 0.000 1.266 386 A HN 0.230 nan 8.150 nan 0.000 0.403 387 L N 2.084 123.453 121.223 0.243 0.000 2.424 387 L HA 0.716 5.060 4.340 0.006 0.000 0.258 387 L C -1.015 176.037 176.870 0.303 0.000 0.995 387 L CA -0.585 54.431 54.840 0.294 0.000 0.821 387 L CB 2.497 44.679 42.059 0.206 0.000 1.383 387 L HN 0.652 nan 8.230 nan 0.000 0.410 388 I N 0.942 121.644 120.570 0.220 0.000 2.569 388 I HA 0.598 4.771 4.170 0.006 0.000 0.290 388 I C -0.703 175.478 176.117 0.107 0.000 1.088 388 I CA -0.399 60.960 61.300 0.098 0.000 1.047 388 I CB 2.204 40.175 38.000 -0.049 0.000 1.237 388 I HN 0.502 nan 8.210 nan 0.000 0.421 389 S N 6.054 121.803 115.700 0.080 0.000 2.562 389 S HA 0.533 5.007 4.470 0.006 0.000 0.274 389 S C -0.866 173.770 174.600 0.059 0.000 1.160 389 S CA -0.627 57.624 58.200 0.085 0.000 0.933 389 S CB 1.131 64.389 63.200 0.098 0.000 1.100 389 S HN 0.503 nan 8.310 nan 0.000 0.468 390 L N 3.522 124.780 121.223 0.059 0.000 2.483 390 L HA 0.248 4.592 4.340 0.006 0.000 0.275 390 L C 0.959 177.860 176.870 0.052 0.000 1.220 390 L CA -0.137 54.732 54.840 0.049 0.000 0.833 390 L CB 0.288 42.377 42.059 0.051 0.000 1.102 390 L HN 0.688 nan 8.230 nan 0.000 0.490 391 K N 2.158 122.587 120.400 0.048 0.000 2.484 391 K HA -0.115 4.208 4.320 0.006 0.000 0.280 391 K C 0.353 176.980 176.600 0.044 0.000 1.013 391 K CA 0.402 56.720 56.287 0.051 0.000 1.029 391 K CB 0.112 32.641 32.500 0.048 0.000 0.902 391 K HN 0.679 nan 8.250 nan 0.000 0.481 392 D N 2.058 122.479 120.400 0.034 0.000 2.800 392 D HA -0.170 4.474 4.640 0.006 0.000 0.232 392 D C -0.690 175.632 176.300 0.037 0.000 1.137 392 D CA 1.234 55.248 54.000 0.023 0.000 0.718 392 D CB -0.995 39.821 40.800 0.026 0.000 1.084 392 D HN 0.540 nan 8.370 nan 0.000 0.432 393 S N -1.341 114.384 115.700 0.042 0.000 2.603 393 S HA 0.267 4.740 4.470 0.006 0.000 0.268 393 S C 1.171 175.808 174.600 0.062 0.000 1.317 393 S CA -0.288 57.955 58.200 0.072 0.000 1.012 393 S CB 1.099 64.345 63.200 0.077 0.000 0.926 393 S HN 0.275 nan 8.310 nan 0.000 0.539 394 Y N 1.024 121.313 120.300 -0.018 0.000 2.200 394 Y HA -0.106 4.448 4.550 0.006 0.000 0.290 394 Y C 2.641 178.495 175.900 -0.075 0.000 1.137 394 Y CA 1.599 59.671 58.100 -0.047 0.000 1.163 394 Y CB -0.639 37.772 38.460 -0.082 0.000 0.988 394 Y HN 0.854 nan 8.280 nan 0.000 0.518 395 C N -0.054 119.289 119.300 0.071 0.000 2.448 395 C HA -0.081 4.383 4.460 0.006 0.000 0.280 395 C C 3.034 177.960 174.990 -0.106 0.000 1.398 395 C CA 1.321 60.327 59.018 -0.021 0.000 1.774 395 C CB -1.710 26.065 27.740 0.059 0.000 1.888 395 C HN 0.791 nan 8.230 nan 0.000 0.519 396 S N 0.301 115.959 115.700 -0.071 0.000 2.383 396 S HA -0.153 4.321 4.470 0.006 0.000 0.227 396 S C 1.392 175.890 174.600 -0.169 0.000 1.026 396 S CA 1.757 59.899 58.200 -0.096 0.000 0.981 396 S CB -0.509 62.669 63.200 -0.036 0.000 0.818 396 S HN 0.598 nan 8.310 nan 0.000 0.472 397 D N 1.881 122.157 120.400 -0.205 0.000 2.144 397 D HA 0.017 4.661 4.640 0.006 0.000 0.199 397 D C 1.999 178.130 176.300 -0.281 0.000 0.984 397 D CA 0.909 54.758 54.000 -0.253 0.000 0.834 397 D CB -0.336 40.269 40.800 -0.324 0.000 0.955 397 D HN 0.399 nan 8.370 nan 0.000 0.465 398 L N 0.368 121.403 121.223 -0.315 0.000 2.046 398 L HA -0.140 4.204 4.340 0.006 0.000 0.208 398 L C 2.557 179.254 176.870 -0.289 0.000 1.077 398 L CA 0.633 55.309 54.840 -0.273 0.000 0.747 398 L CB -0.434 41.487 42.059 -0.231 0.000 0.896 398 L HN -0.053 nan 8.230 nan 0.000 0.432 399 V N 0.323 120.033 119.914 -0.340 0.000 2.261 399 V HA -0.306 3.818 4.120 0.006 0.000 0.246 399 V C 2.346 178.241 176.094 -0.331 0.000 1.047 399 V CA 1.941 63.972 62.300 -0.447 0.000 1.015 399 V CB -0.345 31.132 31.823 -0.577 0.000 0.642 399 V HN 0.295 nan 8.190 nan 0.000 0.446 400 I N 0.524 120.942 120.570 -0.253 0.000 2.208 400 I HA -0.258 3.916 4.170 0.006 0.000 0.245 400 I C 2.412 178.431 176.117 -0.163 0.000 1.097 400 I CA 1.535 62.721 61.300 -0.190 0.000 1.363 400 I CB -0.535 37.366 38.000 -0.166 0.000 1.051 400 I HN 0.368 nan 8.210 nan 0.000 0.413 401 N N 0.471 119.067 118.700 -0.174 0.000 2.104 401 N HA -0.192 4.551 4.740 0.006 0.000 0.190 401 N C 1.846 177.274 175.510 -0.136 0.000 1.024 401 N CA 1.122 54.085 53.050 -0.144 0.000 0.853 401 N CB -0.361 38.037 38.487 -0.148 0.000 1.008 401 N HN 0.370 nan 8.380 nan 0.000 0.424 402 Q N 0.526 120.222 119.800 -0.174 0.000 2.112 402 Q HA -0.084 4.260 4.340 0.006 0.000 0.206 402 Q C 2.290 178.218 176.000 -0.121 0.000 0.987 402 Q CA 0.948 56.645 55.803 -0.178 0.000 0.858 402 Q CB -0.347 28.250 28.738 -0.236 0.000 0.905 402 Q HN 0.489 nan 8.270 nan 0.000 0.420 403 I N 0.496 121.009 120.570 -0.096 0.000 2.252 403 I HA -0.272 3.902 4.170 0.006 0.000 0.245 403 I C 2.342 178.535 176.117 0.126 0.000 1.102 403 I CA 1.142 62.466 61.300 0.041 0.000 1.385 403 I CB -0.169 37.840 38.000 0.015 0.000 1.064 403 I HN 0.140 nan 8.210 nan 0.000 0.414 404 K N 0.531 120.940 120.400 0.014 0.000 2.057 404 K HA -0.110 4.214 4.320 0.006 0.000 0.206 404 K C 1.884 178.500 176.600 0.026 0.000 1.050 404 K CA 1.206 57.502 56.287 0.015 0.000 0.935 404 K CB -0.129 32.343 32.500 -0.047 0.000 0.715 404 K HN 0.308 nan 8.250 nan 0.000 0.439 405 N N 0.845 119.527 118.700 -0.029 0.000 2.216 405 N HA -0.091 4.653 4.740 0.006 0.000 0.183 405 N C 1.756 177.228 175.510 -0.065 0.000 1.017 405 N CA 1.030 54.043 53.050 -0.061 0.000 0.861 405 N CB -0.065 38.356 38.487 -0.109 0.000 0.986 405 N HN 0.142 nan 8.380 nan 0.000 0.428 406 R N -0.091 120.367 120.500 -0.069 0.000 2.073 406 R HA -0.051 4.292 4.340 0.006 0.000 0.234 406 R C 1.956 178.311 176.300 0.092 0.000 1.134 406 R CA 1.172 57.261 56.100 -0.019 0.000 0.952 406 R CB -0.387 29.922 30.300 0.014 0.000 0.850 406 R HN 0.260 nan 8.270 nan 0.000 0.433 407 Y N 0.949 121.273 120.300 0.039 0.000 2.293 407 Y HA -0.166 4.388 4.550 0.006 0.000 0.291 407 Y C 2.379 178.271 175.900 -0.013 0.000 1.137 407 Y CA 1.326 59.424 58.100 -0.004 0.000 1.202 407 Y CB -0.036 38.407 38.460 -0.029 0.000 0.990 407 Y HN -0.013 nan 8.280 nan 0.000 0.537 408 K N 0.600 121.080 120.400 0.133 0.000 2.032 408 K HA -0.218 4.106 4.320 0.006 0.000 0.209 408 K C 1.886 178.522 176.600 0.061 0.000 1.048 408 K CA 1.938 58.266 56.287 0.069 0.000 0.927 408 K CB -0.459 32.059 32.500 0.030 0.000 0.712 408 K HN 0.316 nan 8.250 nan 0.000 0.441 409 I N 1.080 121.693 120.570 0.070 0.000 2.226 409 I HA -0.295 3.879 4.170 0.006 0.000 0.245 409 I C 2.429 178.610 176.117 0.107 0.000 1.100 409 I CA 0.606 61.963 61.300 0.095 0.000 1.374 409 I CB -0.268 37.824 38.000 0.153 0.000 1.057 409 I HN 0.230 nan 8.210 nan 0.000 0.413 410 L N 1.211 122.478 121.223 0.074 0.000 1.970 410 L HA -0.237 4.107 4.340 0.006 0.000 0.212 410 L C 2.197 179.071 176.870 0.007 0.000 1.071 410 L CA 2.059 56.899 54.840 -0.000 0.000 0.751 410 L CB -0.923 40.967 42.059 -0.281 0.000 0.889 410 L HN 0.183 nan 8.230 nan 0.000 0.432 411 N N 0.115 118.813 118.700 -0.004 0.000 2.084 411 N HA -0.190 4.554 4.740 0.006 0.000 0.190 411 N C 1.554 177.077 175.510 0.021 0.000 1.030 411 N CA 1.617 54.665 53.050 -0.003 0.000 0.849 411 N CB -0.663 37.843 38.487 0.032 0.000 1.012 411 N HN 0.431 nan 8.380 nan 0.000 0.423 412 D N 0.393 120.818 120.400 0.041 0.000 2.228 412 D HA -0.116 4.528 4.640 0.006 0.000 0.203 412 D C 1.123 177.462 176.300 0.064 0.000 0.988 412 D CA 1.101 55.127 54.000 0.043 0.000 0.864 412 D CB -0.269 40.554 40.800 0.040 0.000 0.928 412 D HN 0.373 nan 8.370 nan 0.000 0.469 413 N N -1.064 117.705 118.700 0.115 0.000 2.414 413 N HA 0.052 4.796 4.740 0.006 0.000 0.177 413 N C 1.332 176.997 175.510 0.258 0.000 1.062 413 N CA -0.094 53.074 53.050 0.197 0.000 0.890 413 N CB 0.318 38.949 38.487 0.240 0.000 1.070 413 N HN 0.000 nan 8.380 nan 0.000 0.454 414 L N 0.832 122.106 121.223 0.085 0.000 2.202 414 L HA 0.211 4.555 4.340 0.006 0.000 0.205 414 L C 1.126 177.923 176.870 -0.121 0.000 1.083 414 L CA 1.563 56.239 54.840 -0.272 0.000 0.790 414 L CB -0.650 41.010 42.059 -0.664 0.000 0.942 414 L HN 0.121 nan 8.230 nan 0.000 0.452 415 N N 0.422 119.093 118.700 -0.049 0.000 2.043 415 N HA -0.145 4.599 4.740 0.006 0.000 0.193 415 N C -1.111 174.403 175.510 0.007 0.000 1.037 415 N CA 1.595 54.637 53.050 -0.014 0.000 0.851 415 N CB -1.087 37.398 38.487 -0.003 0.000 1.027 415 N HN 0.340 nan 8.380 nan 0.000 0.422 416 P HA -0.058 nan 4.420 nan 0.000 0.219 416 P C 0.829 178.151 177.300 0.036 0.000 1.146 416 P CA 1.358 64.475 63.100 0.030 0.000 0.808 416 P CB 0.089 31.812 31.700 0.038 0.000 0.779 417 S N -0.724 115.000 115.700 0.041 0.000 2.395 417 S HA 0.013 4.487 4.470 0.006 0.000 0.225 417 S C 1.946 176.564 174.600 0.029 0.000 1.027 417 S CA 0.616 58.842 58.200 0.043 0.000 0.965 417 S CB -0.814 62.435 63.200 0.082 0.000 0.812 417 S HN 0.114 nan 8.310 nan 0.000 0.482 418 I N 2.148 122.736 120.570 0.030 0.000 2.179 418 I HA -0.216 3.958 4.170 0.006 0.000 0.242 418 I C 2.110 178.281 176.117 0.091 0.000 1.088 418 I CA 1.116 62.474 61.300 0.098 0.000 1.357 418 I CB -0.518 37.541 38.000 0.098 0.000 1.051 418 I HN 0.243 nan 8.210 nan 0.000 0.409 419 N N 0.619 119.351 118.700 0.054 0.000 2.061 419 N HA -0.195 4.548 4.740 0.006 0.000 0.193 419 N C 0.326 175.863 175.510 0.045 0.000 1.030 419 N CA 1.131 54.207 53.050 0.044 0.000 0.856 419 N CB -0.118 38.385 38.487 0.027 0.000 1.023 419 N HN 0.493 nan 8.380 nan 0.000 0.424 420 E N -0.406 119.817 120.200 0.039 0.000 2.014 420 E HA 0.528 4.882 4.350 0.006 0.000 0.275 420 E C -0.537 176.081 176.600 0.031 0.000 0.997 420 E CA -0.904 55.515 56.400 0.032 0.000 0.804 420 E CB 1.110 30.823 29.700 0.022 0.000 1.090 420 E HN 0.169 nan 8.360 nan 0.000 0.401 421 G N 1.776 110.600 108.800 0.040 0.000 1.875 421 G HA2 -0.081 3.882 3.960 0.006 0.000 0.218 421 G HA3 -0.081 3.882 3.960 0.006 0.000 0.218 421 G C 0.131 175.069 174.900 0.063 0.000 1.648 421 G CA -0.389 44.729 45.100 0.031 0.000 0.941 421 G HN 0.294 nan 8.290 nan 0.000 0.689 422 T N 0.424 115.008 114.554 0.050 0.000 2.849 422 T HA 0.028 4.382 4.350 0.006 0.000 0.270 422 T C 0.879 175.642 174.700 0.105 0.000 1.066 422 T CA 2.724 64.865 62.100 0.069 0.000 1.130 422 T CB -0.334 68.562 68.868 0.047 0.000 0.864 422 T HN 0.966 nan 8.240 nan 0.000 0.481 423 D N -2.351 118.099 120.400 0.083 0.000 2.768 423 D HA 0.185 4.829 4.640 0.006 0.000 0.327 423 D C 0.365 176.628 176.300 -0.062 0.000 1.302 423 D CA -0.819 53.246 54.000 0.108 0.000 0.897 423 D CB -0.396 40.457 40.800 0.088 0.000 1.420 423 D HN -0.073 nan 8.370 nan 0.000 0.494 424 F N 1.124 120.905 119.950 -0.281 0.000 2.069 424 F HA -0.140 4.391 4.527 0.006 0.000 0.298 424 F C 1.575 177.169 175.800 -0.344 0.000 1.113 424 F CA 1.927 59.560 58.000 -0.613 0.000 1.214 424 F CB -0.525 38.269 39.000 -0.344 0.000 0.978 424 F HN 0.262 nan 8.300 nan 0.000 0.474 425 N N -0.463 118.063 118.700 -0.289 0.000 2.244 425 N HA -0.127 4.617 4.740 0.006 0.000 0.183 425 N C 1.895 177.237 175.510 -0.280 0.000 1.016 425 N CA 1.711 54.558 53.050 -0.338 0.000 0.866 425 N CB -0.803 37.617 38.487 -0.113 0.000 0.980 425 N HN 0.327 nan 8.380 nan 0.000 0.430 426 T N 0.270 114.708 114.554 -0.193 0.000 2.812 426 T HA -0.040 4.314 4.350 0.006 0.000 0.264 426 T C 1.838 176.448 174.700 -0.149 0.000 1.042 426 T CA 1.305 63.329 62.100 -0.126 0.000 1.140 426 T CB -0.183 68.648 68.868 -0.061 0.000 0.870 426 T HN 0.279 nan 8.240 nan 0.000 0.445 427 T N 2.409 116.829 114.554 -0.224 0.000 2.770 427 T HA 0.001 4.355 4.350 0.006 0.000 0.263 427 T C 2.095 176.685 174.700 -0.183 0.000 1.039 427 T CA 0.835 62.818 62.100 -0.195 0.000 1.142 427 T CB -0.223 68.473 68.868 -0.286 0.000 0.868 427 T HN 0.174 nan 8.240 nan 0.000 0.435 428 M N 1.316 120.696 119.600 -0.367 0.000 2.106 428 M HA -0.099 4.385 4.480 0.006 0.000 0.259 428 M C 2.146 178.377 176.300 -0.116 0.000 1.068 428 M CA 1.571 56.705 55.300 -0.277 0.000 1.100 428 M CB -0.848 31.395 32.600 -0.595 0.000 1.351 428 M HN 0.154 nan 8.290 nan 0.000 0.404 429 K N 0.275 120.588 120.400 -0.146 0.000 2.001 429 K HA -0.024 4.300 4.320 0.006 0.000 0.208 429 K C 2.060 178.631 176.600 -0.048 0.000 1.048 429 K CA 1.030 57.261 56.287 -0.093 0.000 0.932 429 K CB -0.636 31.809 32.500 -0.091 0.000 0.715 429 K HN 0.340 nan 8.250 nan 0.000 0.437 430 I N 0.845 121.398 120.570 -0.029 0.000 2.113 430 I HA -0.323 3.851 4.170 0.006 0.000 0.242 430 I C 2.449 178.606 176.117 0.067 0.000 1.057 430 I CA 1.585 62.892 61.300 0.011 0.000 1.314 430 I CB -0.882 37.129 38.000 0.019 0.000 1.022 430 I HN 0.005 nan 8.210 nan 0.000 0.408 431 F N 2.242 122.140 119.950 -0.087 0.000 2.102 431 F HA -0.204 4.327 4.527 0.006 0.000 0.298 431 F C 2.801 178.556 175.800 -0.075 0.000 1.105 431 F CA 1.857 59.812 58.000 -0.075 0.000 1.239 431 F CB -0.570 38.384 39.000 -0.077 0.000 0.991 431 F HN 0.001 nan 8.300 nan 0.000 0.474 432 S N 0.235 115.826 115.700 -0.181 0.000 2.359 432 S HA -0.213 4.261 4.470 0.006 0.000 0.224 432 S C 1.617 176.096 174.600 -0.203 0.000 1.035 432 S CA 1.510 59.548 58.200 -0.270 0.000 1.018 432 S CB -0.592 62.511 63.200 -0.161 0.000 0.876 432 S HN 0.415 nan 8.310 nan 0.000 0.448 433 D N 1.234 121.562 120.400 -0.119 0.000 2.144 433 D HA -0.037 4.607 4.640 0.006 0.000 0.199 433 D C 1.927 178.176 176.300 -0.086 0.000 0.984 433 D CA 0.982 54.930 54.000 -0.086 0.000 0.834 433 D CB -0.200 40.567 40.800 -0.054 0.000 0.955 433 D HN 0.375 nan 8.370 nan 0.000 0.465 434 K N 0.184 120.535 120.400 -0.082 0.000 2.009 434 K HA -0.063 4.261 4.320 0.006 0.000 0.210 434 K C 2.285 178.808 176.600 -0.130 0.000 1.049 434 K CA 0.657 56.902 56.287 -0.070 0.000 0.929 434 K CB -0.193 32.308 32.500 0.002 0.000 0.714 434 K HN 0.145 nan 8.250 nan 0.000 0.440 435 L N 0.424 121.488 121.223 -0.265 0.000 2.079 435 L HA -0.205 4.139 4.340 0.006 0.000 0.210 435 L C 2.595 179.366 176.870 -0.165 0.000 1.081 435 L CA 1.168 55.839 54.840 -0.281 0.000 0.752 435 L CB -0.685 41.075 42.059 -0.498 0.000 0.896 435 L HN 0.256 nan 8.230 nan 0.000 0.433 436 A N 0.275 123.006 122.820 -0.148 0.000 1.933 436 A HA -0.224 4.100 4.320 0.006 0.000 0.218 436 A C 2.481 180.025 177.584 -0.066 0.000 1.175 436 A CA 2.041 54.020 52.037 -0.097 0.000 0.628 436 A CB -0.628 18.320 19.000 -0.087 0.000 0.814 436 A HN 0.540 nan 8.150 nan 0.000 0.444 437 S N -0.801 114.862 115.700 -0.061 0.000 2.515 437 S HA 0.050 4.524 4.470 0.006 0.000 0.231 437 S C 1.107 175.688 174.600 -0.031 0.000 0.987 437 S CA 0.983 59.159 58.200 -0.040 0.000 0.936 437 S CB -0.214 62.966 63.200 -0.034 0.000 0.766 437 S HN 0.385 nan 8.310 nan 0.000 0.528 438 I N 2.323 122.872 120.570 -0.034 0.000 4.009 438 I HA 0.238 4.412 4.170 0.006 0.000 0.331 438 I C 0.485 176.592 176.117 -0.016 0.000 1.462 438 I CA -0.134 61.154 61.300 -0.020 0.000 1.117 438 I CB -1.003 36.989 38.000 -0.013 0.000 1.091 438 I HN 0.310 nan 8.210 nan 0.000 0.410 439 S N 2.624 118.310 115.700 -0.023 0.000 2.586 439 S HA 0.652 5.126 4.470 0.006 0.000 0.274 439 S C -0.081 174.514 174.600 -0.008 0.000 1.281 439 S CA -0.502 57.690 58.200 -0.013 0.000 1.035 439 S CB 1.685 64.868 63.200 -0.028 0.000 0.962 439 S HN 0.511 nan 8.310 nan 0.000 0.512 440 N N -0.763 117.938 118.700 0.001 0.000 2.825 440 N HA 0.238 4.982 4.740 0.006 0.000 0.253 440 N C 0.281 175.797 175.510 0.009 0.000 1.426 440 N CA -0.879 52.172 53.050 0.002 0.000 0.851 440 N CB 0.525 39.012 38.487 -0.000 0.000 1.470 440 N HN 0.645 nan 8.380 nan 0.000 0.517 441 E N -0.205 120.000 120.200 0.009 0.000 2.108 441 E HA -0.379 3.975 4.350 0.006 0.000 0.203 441 E C 0.277 176.890 176.600 0.021 0.000 1.022 441 E CA 2.251 58.660 56.400 0.015 0.000 0.823 441 E CB -0.151 29.557 29.700 0.014 0.000 0.744 441 E HN 0.663 nan 8.360 nan 0.000 0.456 442 D N 0.098 120.508 120.400 0.017 0.000 2.078 442 D HA -0.167 4.477 4.640 0.006 0.000 0.193 442 D C 1.427 177.738 176.300 0.020 0.000 0.990 442 D CA 1.798 55.808 54.000 0.016 0.000 0.827 442 D CB -0.145 40.657 40.800 0.003 0.000 0.975 442 D HN 0.345 nan 8.370 nan 0.000 0.451 443 N N -0.552 118.163 118.700 0.024 0.000 2.235 443 N HA 0.011 4.755 4.740 0.006 0.000 0.209 443 N C 1.163 176.740 175.510 0.111 0.000 1.122 443 N CA 0.005 53.092 53.050 0.061 0.000 0.845 443 N CB -0.105 38.408 38.487 0.043 0.000 1.004 443 N HN 0.105 nan 8.380 nan 0.000 0.499 444 M N 0.302 119.939 119.600 0.061 0.000 2.080 444 M HA 0.042 4.525 4.480 0.006 0.000 0.260 444 M C 1.673 177.999 176.300 0.042 0.000 1.068 444 M CA 1.541 56.863 55.300 0.038 0.000 1.109 444 M CB -0.308 32.303 32.600 0.018 0.000 1.342 444 M HN 0.128 nan 8.290 nan 0.000 0.405 445 M N -0.969 118.669 119.600 0.064 0.000 2.086 445 M HA -0.156 4.328 4.480 0.006 0.000 0.261 445 M C 2.267 178.608 176.300 0.068 0.000 1.067 445 M CA 1.626 56.961 55.300 0.057 0.000 1.116 445 M CB -1.420 31.220 32.600 0.067 0.000 1.348 445 M HN 0.441 nan 8.290 nan 0.000 0.407 446 F N 1.456 121.387 119.950 -0.033 0.000 2.091 446 F HA -0.299 4.232 4.527 0.006 0.000 0.299 446 F C 2.149 177.915 175.800 -0.057 0.000 1.103 446 F CA 1.712 59.686 58.000 -0.043 0.000 1.228 446 F CB -0.256 38.714 39.000 -0.050 0.000 0.984 446 F HN 0.053 nan 8.300 nan 0.000 0.477 447 M N 0.200 119.761 119.600 -0.064 0.000 2.080 447 M HA -0.199 4.284 4.480 0.006 0.000 0.260 447 M C 2.408 178.570 176.300 -0.230 0.000 1.068 447 M CA 1.669 56.847 55.300 -0.202 0.000 1.109 447 M CB -1.476 31.070 32.600 -0.090 0.000 1.342 447 M HN 0.267 nan 8.290 nan 0.000 0.405 448 I N 0.268 120.757 120.570 -0.134 0.000 2.151 448 I HA -0.340 3.833 4.170 0.006 0.000 0.243 448 I C 2.425 178.466 176.117 -0.126 0.000 1.080 448 I CA 1.587 62.821 61.300 -0.110 0.000 1.339 448 I CB -0.418 37.549 38.000 -0.056 0.000 1.039 448 I HN 0.316 nan 8.210 nan 0.000 0.409 449 K N 0.533 120.845 120.400 -0.147 0.000 2.217 449 K HA -0.067 4.257 4.320 0.006 0.000 0.202 449 K C 1.893 178.399 176.600 -0.155 0.000 1.051 449 K CA 1.279 57.491 56.287 -0.126 0.000 0.952 449 K CB -0.131 32.318 32.500 -0.085 0.000 0.736 449 K HN 0.500 nan 8.250 nan 0.000 0.453 450 I N -2.258 118.131 120.570 -0.301 0.000 3.684 450 I HA 0.019 4.193 4.170 0.006 0.000 0.304 450 I C 1.254 177.369 176.117 -0.003 0.000 1.278 450 I CA 0.493 61.664 61.300 -0.215 0.000 1.272 450 I CB -0.012 37.681 38.000 -0.512 0.000 1.029 450 I HN -0.157 nan 8.210 nan 0.000 0.458 451 T N 1.825 116.325 114.554 -0.090 0.000 2.759 451 T HA -0.096 4.258 4.350 0.006 0.000 0.269 451 T C 1.419 176.233 174.700 0.190 0.000 1.042 451 T CA 1.636 63.710 62.100 -0.042 0.000 1.140 451 T CB -0.405 68.379 68.868 -0.140 0.000 0.864 451 T HN 0.480 nan 8.240 nan 0.000 0.455 452 N N 0.409 119.191 118.700 0.137 0.000 2.313 452 N HA 0.084 4.828 4.740 0.006 0.000 0.207 452 N C 0.930 176.564 175.510 0.206 0.000 1.141 452 N CA -0.094 53.056 53.050 0.167 0.000 0.830 452 N CB -0.118 38.429 38.487 0.101 0.000 1.008 452 N HN 0.406 nan 8.380 nan 0.000 0.481 453 Y N 2.125 122.489 120.300 0.106 0.000 2.038 453 Y HA -0.302 4.251 4.550 0.006 0.000 0.266 453 Y C 1.924 177.872 175.900 0.079 0.000 1.220 453 Y CA 1.828 59.959 58.100 0.052 0.000 1.107 453 Y CB -0.491 37.979 38.460 0.017 0.000 0.932 453 Y HN 0.078 nan 8.280 nan 0.000 0.500 454 L N -0.094 121.226 121.223 0.162 0.000 2.447 454 L HA -0.222 4.122 4.340 0.006 0.000 0.225 454 L C 1.837 178.847 176.870 0.232 0.000 1.148 454 L CA 1.448 56.400 54.840 0.186 0.000 0.808 454 L CB -0.474 41.828 42.059 0.405 0.000 0.928 454 L HN 0.275 nan 8.230 nan 0.000 0.448 455 K N -0.658 119.863 120.400 0.201 0.000 2.374 455 K HA 0.151 4.475 4.320 0.006 0.000 0.196 455 K C 0.331 176.974 176.600 0.072 0.000 1.023 455 K CA -0.187 56.226 56.287 0.211 0.000 1.103 455 K CB 0.635 33.256 32.500 0.201 0.000 0.848 455 K HN -0.002 nan 8.250 nan 0.000 0.528 456 V N 1.648 121.498 119.914 -0.107 0.000 2.540 456 V HA 0.023 4.147 4.120 0.006 0.000 0.297 456 V C 1.412 177.218 176.094 -0.481 0.000 1.024 456 V CA 1.377 63.538 62.300 -0.232 0.000 1.105 456 V CB 0.249 31.906 31.823 -0.278 0.000 0.938 456 V HN 0.769 nan 8.190 nan 0.000 0.482 457 G N 4.459 113.048 108.800 -0.351 0.000 2.241 457 G HA2 -0.286 3.678 3.960 0.006 0.000 0.244 457 G HA3 -0.286 3.678 3.960 0.006 0.000 0.244 457 G C 0.261 174.984 174.900 -0.294 0.000 0.998 457 G CA 0.463 45.305 45.100 -0.429 0.000 0.621 457 G HN 0.626 nan 8.290 nan 0.000 0.519 458 F N 1.336 121.317 119.950 0.051 0.000 2.682 458 F HA 0.769 5.300 4.527 0.006 0.000 0.308 458 F C 1.130 177.019 175.800 0.148 0.000 1.093 458 F CA -0.071 57.978 58.000 0.082 0.000 1.244 458 F CB 0.778 39.774 39.000 -0.006 0.000 1.052 458 F HN 0.651 nan 8.300 nan 0.000 0.573 459 A N 0.160 123.120 122.820 0.234 0.000 2.610 459 A HA 0.724 5.047 4.320 0.006 0.000 0.291 459 A C -2.836 174.758 177.584 0.016 0.000 1.086 459 A CA -1.161 50.953 52.037 0.129 0.000 0.677 459 A CB 0.770 19.849 19.000 0.131 0.000 1.278 459 A HN -0.148 nan 8.150 nan 0.000 0.414 460 P HA 0.533 nan 4.420 nan 0.000 0.281 460 P C -0.754 176.544 177.300 -0.004 0.000 1.264 460 P CA 0.264 63.342 63.100 -0.037 0.000 0.824 460 P CB 1.026 32.683 31.700 -0.071 0.000 1.092 461 D N -1.868 118.542 120.400 0.016 0.000 3.006 461 D HA -0.101 4.543 4.640 0.006 0.000 0.205 461 D C -0.202 176.111 176.300 0.021 0.000 1.075 461 D CA 0.569 54.584 54.000 0.024 0.000 1.000 461 D CB -1.399 39.417 40.800 0.026 0.000 1.097 461 D HN 0.103 nan 8.370 nan 0.000 0.426 462 V N 1.196 121.121 119.914 0.017 0.000 2.715 462 V HA 0.184 4.307 4.120 0.006 0.000 0.299 462 V C 1.546 177.647 176.094 0.011 0.000 1.054 462 V CA 0.417 62.727 62.300 0.017 0.000 1.077 462 V CB 1.596 33.428 31.823 0.014 0.000 0.972 462 V HN 0.033 nan 8.190 nan 0.000 0.484 463 R N 1.834 122.342 120.500 0.012 0.000 2.549 463 R HA 0.199 4.542 4.340 0.006 0.000 0.344 463 R C 1.645 177.950 176.300 0.007 0.000 0.979 463 R CA -0.016 56.091 56.100 0.012 0.000 1.140 463 R CB -0.116 30.192 30.300 0.013 0.000 1.377 463 R HN 0.665 nan 8.270 nan 0.000 0.541 464 S N 0.923 116.631 115.700 0.013 0.000 2.374 464 S HA -0.161 4.312 4.470 0.006 0.000 0.227 464 S C 1.681 176.301 174.600 0.033 0.000 1.037 464 S CA 2.202 60.417 58.200 0.024 0.000 1.024 464 S CB -0.181 63.091 63.200 0.120 0.000 0.861 464 S HN 0.307 nan 8.310 nan 0.000 0.456 465 T N 2.492 117.071 114.554 0.041 0.000 2.684 465 T HA -0.011 4.343 4.350 0.006 0.000 0.267 465 T C 1.737 176.472 174.700 0.059 0.000 1.036 465 T CA 1.208 63.342 62.100 0.056 0.000 1.148 465 T CB -0.506 68.380 68.868 0.030 0.000 0.863 465 T HN 0.297 nan 8.240 nan 0.000 0.436 466 I N 1.627 122.224 120.570 0.046 0.000 2.300 466 I HA -0.219 3.955 4.170 0.006 0.000 0.252 466 I C 2.005 178.164 176.117 0.071 0.000 1.119 466 I CA 1.168 62.502 61.300 0.055 0.000 1.384 466 I CB -0.219 37.806 38.000 0.043 0.000 1.062 466 I HN 0.265 nan 8.210 nan 0.000 0.426 467 N N -0.369 118.368 118.700 0.062 0.000 2.280 467 N HA 0.152 4.896 4.740 0.006 0.000 0.192 467 N C 1.468 177.076 175.510 0.164 0.000 1.109 467 N CA 0.486 53.604 53.050 0.114 0.000 0.855 467 N CB 0.882 39.423 38.487 0.089 0.000 0.974 467 N HN 0.358 nan 8.380 nan 0.000 0.482 468 L N -0.529 120.733 121.223 0.065 0.000 2.467 468 L HA 0.137 4.480 4.340 0.006 0.000 0.213 468 L C 1.473 178.404 176.870 0.103 0.000 1.053 468 L CA 0.553 55.392 54.840 -0.001 0.000 0.847 468 L CB 0.250 42.127 42.059 -0.302 0.000 1.075 468 L HN 0.048 nan 8.230 nan 0.000 0.479 469 S N -1.868 113.910 115.700 0.131 0.000 2.820 469 S HA 0.324 4.798 4.470 0.006 0.000 0.265 469 S C 0.595 175.281 174.600 0.143 0.000 1.043 469 S CA 0.097 58.388 58.200 0.152 0.000 1.245 469 S CB 0.436 63.768 63.200 0.220 0.000 1.187 469 S HN 0.178 nan 8.310 nan 0.000 0.673 470 G N 2.077 110.961 108.800 0.141 0.000 2.940 470 G HA2 0.554 4.518 3.960 0.006 0.000 0.164 470 G HA3 0.554 4.518 3.960 0.006 0.000 0.164 470 G C -2.056 172.987 174.900 0.238 0.000 1.326 470 G CA -1.460 43.739 45.100 0.166 0.000 1.020 470 G HN 0.062 nan 8.290 nan 0.000 0.586 471 P HA -0.107 nan 4.420 nan 0.000 0.218 471 P C 1.848 179.234 177.300 0.144 0.000 1.146 471 P CA 1.889 65.061 63.100 0.119 0.000 0.820 471 P CB -0.028 31.689 31.700 0.029 0.000 0.778 472 G N -0.868 107.995 108.800 0.104 0.000 2.421 472 G HA2 -0.168 3.796 3.960 0.006 0.000 0.217 472 G HA3 -0.168 3.796 3.960 0.006 0.000 0.217 472 G C 1.558 176.455 174.900 -0.004 0.000 1.143 472 G CA 0.322 45.459 45.100 0.060 0.000 0.784 472 G HN 0.177 nan 8.290 nan 0.000 0.541 473 V N -0.138 119.754 119.914 -0.037 0.000 2.626 473 V HA -0.137 3.987 4.120 0.006 0.000 0.252 473 V C 2.310 178.161 176.094 -0.405 0.000 1.067 473 V CA 1.218 63.386 62.300 -0.221 0.000 1.081 473 V CB -0.621 31.034 31.823 -0.280 0.000 0.686 473 V HN 0.446 nan 8.190 nan 0.000 0.468 474 Y N 1.107 121.246 120.300 -0.268 0.000 2.206 474 Y HA -0.178 4.376 4.550 0.006 0.000 0.292 474 Y C 2.955 178.456 175.900 -0.665 0.000 1.123 474 Y CA 1.716 59.499 58.100 -0.528 0.000 1.142 474 Y CB -0.985 37.247 38.460 -0.380 0.000 1.006 474 Y HN 0.413 nan 8.280 nan 0.000 0.518 475 T N -2.890 111.621 114.554 -0.071 0.000 2.821 475 T HA -0.097 4.257 4.350 0.006 0.000 0.267 475 T C 2.334 176.990 174.700 -0.073 0.000 1.046 475 T CA 1.094 63.223 62.100 0.049 0.000 1.139 475 T CB -1.166 67.749 68.868 0.078 0.000 0.871 475 T HN 0.363 nan 8.240 nan 0.000 0.454 476 G N 1.606 110.330 108.800 -0.127 0.000 2.476 476 G HA2 -0.073 3.890 3.960 0.006 0.000 0.218 476 G HA3 -0.073 3.890 3.960 0.006 0.000 0.218 476 G C 1.920 176.696 174.900 -0.207 0.000 1.164 476 G CA 1.112 46.118 45.100 -0.157 0.000 0.768 476 G HN 0.780 nan 8.290 nan 0.000 0.560 477 A N -0.195 122.422 122.820 -0.339 0.000 1.898 477 A HA 0.108 4.432 4.320 0.006 0.000 0.216 477 A C 2.252 179.649 177.584 -0.311 0.000 1.181 477 A CA 1.485 53.294 52.037 -0.379 0.000 0.620 477 A CB -0.527 18.141 19.000 -0.553 0.000 0.819 477 A HN 0.373 nan 8.150 nan 0.000 0.442 478 Y N -0.117 120.016 120.300 -0.279 0.000 2.242 478 Y HA -0.169 4.385 4.550 0.007 0.000 0.291 478 Y C 2.605 178.387 175.900 -0.197 0.000 1.137 478 Y CA 1.234 59.095 58.100 -0.398 0.000 1.181 478 Y CB -0.801 37.331 38.460 -0.548 0.000 0.989 478 Y HN 0.541 nan 8.280 nan 0.000 0.527 479 Q N 0.316 120.111 119.800 -0.008 0.000 2.049 479 Q HA -0.168 4.176 4.340 0.006 0.000 0.198 479 Q C 1.530 177.510 176.000 -0.035 0.000 0.971 479 Q CA 1.666 57.436 55.803 -0.054 0.000 0.833 479 Q CB -0.022 28.631 28.738 -0.142 0.000 0.896 479 Q HN 0.300 nan 8.270 nan 0.000 0.434 480 D N 0.665 121.040 120.400 -0.042 0.000 2.154 480 D HA -0.231 4.413 4.640 0.006 0.000 0.190 480 D C 1.856 178.177 176.300 0.035 0.000 1.003 480 D CA 1.243 55.244 54.000 0.001 0.000 0.849 480 D CB -0.372 40.412 40.800 -0.027 0.000 0.942 480 D HN 0.241 nan 8.370 nan 0.000 0.446 481 L N 0.253 121.481 121.223 0.008 0.000 1.970 481 L HA -0.141 4.202 4.340 0.006 0.000 0.212 481 L C 2.283 179.096 176.870 -0.095 0.000 1.071 481 L CA 1.528 56.368 54.840 0.000 0.000 0.751 481 L CB -0.397 41.656 42.059 -0.011 0.000 0.889 481 L HN 0.045 nan 8.230 nan 0.000 0.432 482 L N -1.293 119.879 121.223 -0.085 0.000 2.240 482 L HA -0.090 4.254 4.340 0.006 0.000 0.211 482 L C 1.621 178.249 176.870 -0.403 0.000 1.106 482 L CA 0.511 55.243 54.840 -0.180 0.000 0.793 482 L CB -0.278 41.795 42.059 0.024 0.000 0.927 482 L HN 0.332 nan 8.230 nan 0.000 0.446 483 M N -1.053 118.416 119.600 -0.220 0.000 2.404 483 M HA 0.186 4.670 4.480 0.006 0.000 0.271 483 M C -0.179 176.173 176.300 0.087 0.000 1.128 483 M CA -0.238 55.040 55.300 -0.036 0.000 0.982 483 M CB -0.299 32.378 32.600 0.127 0.000 1.445 483 M HN 0.016 nan 8.290 nan 0.000 0.495 484 F N 0.846 120.881 119.950 0.142 0.000 3.004 484 F HA -0.303 4.228 4.527 0.006 0.000 0.264 484 F C 0.456 176.314 175.800 0.097 0.000 0.979 484 F CA 0.677 58.748 58.000 0.118 0.000 0.896 484 F CB -1.802 37.188 39.000 -0.017 0.000 0.813 484 F HN 0.095 nan 8.300 nan 0.000 0.804 485 K N -0.093 120.423 120.400 0.193 0.000 2.316 485 K HA 0.531 4.855 4.320 0.006 0.000 0.234 485 K C 0.530 177.190 176.600 0.100 0.000 1.054 485 K CA -0.662 55.703 56.287 0.129 0.000 0.879 485 K CB 1.138 33.688 32.500 0.083 0.000 1.252 485 K HN -0.049 nan 8.250 nan 0.000 0.471 486 D N 0.167 120.597 120.400 0.051 0.000 2.562 486 D HA 0.034 4.678 4.640 0.006 0.000 0.246 486 D C 0.054 176.333 176.300 -0.035 0.000 1.347 486 D CA 0.211 54.219 54.000 0.013 0.000 0.800 486 D CB 0.498 41.313 40.800 0.024 0.000 1.111 486 D HN 0.521 nan 8.370 nan 0.000 0.508 487 N N -1.028 117.649 118.700 -0.038 0.000 2.142 487 N HA -0.022 4.722 4.740 0.006 0.000 0.233 487 N C -0.417 175.039 175.510 -0.090 0.000 1.335 487 N CA -0.250 52.756 53.050 -0.073 0.000 0.837 487 N CB -0.046 38.407 38.487 -0.055 0.000 1.238 487 N HN -0.330 nan 8.380 nan 0.000 0.501 488 S N 0.219 115.874 115.700 -0.074 0.000 2.596 488 S HA 0.057 4.530 4.470 0.006 0.000 0.298 488 S C 0.921 175.451 174.600 -0.116 0.000 1.255 488 S CA 0.755 58.911 58.200 -0.073 0.000 1.083 488 S CB 0.859 64.016 63.200 -0.072 0.000 0.837 488 S HN 0.534 nan 8.310 nan 0.000 0.499 489 T N 1.933 116.426 114.554 -0.102 0.000 3.048 489 T HA 0.121 4.475 4.350 0.006 0.000 0.254 489 T C 0.270 174.948 174.700 -0.037 0.000 0.942 489 T CA -0.238 61.787 62.100 -0.126 0.000 0.931 489 T CB 0.001 68.729 68.868 -0.234 0.000 1.220 489 T HN 0.432 nan 8.240 nan 0.000 0.503 490 N N 2.133 120.828 118.700 -0.008 0.000 2.439 490 N HA 0.345 5.089 4.740 0.006 0.000 0.243 490 N C -1.167 174.364 175.510 0.036 0.000 1.088 490 N CA -0.287 52.783 53.050 0.033 0.000 0.940 490 N CB -0.033 38.485 38.487 0.052 0.000 1.180 490 N HN 0.385 nan 8.380 nan 0.000 0.505 491 I N 4.143 124.724 120.570 0.018 0.000 2.325 491 I HA 0.110 4.284 4.170 0.006 0.000 0.291 491 I C 1.504 177.624 176.117 0.004 0.000 1.019 491 I CA -0.313 60.963 61.300 -0.040 0.000 1.302 491 I CB 0.876 38.857 38.000 -0.032 0.000 1.401 491 I HN 0.576 nan 8.210 nan 0.000 0.485 492 H N 6.118 125.218 119.070 0.051 0.000 2.542 492 H HA 0.352 4.911 4.556 0.006 0.000 0.283 492 H C -0.022 175.346 175.328 0.067 0.000 1.059 492 H CA -0.476 55.604 56.048 0.054 0.000 1.162 492 H CB -0.036 29.754 29.762 0.046 0.000 1.539 492 H HN 0.352 nan 8.280 nan 0.000 0.543 493 L N 2.264 123.411 121.223 -0.126 0.000 2.416 493 L HA 0.171 4.514 4.340 0.006 0.000 0.272 493 L C 0.186 177.111 176.870 0.091 0.000 1.161 493 L CA -0.167 54.681 54.840 0.013 0.000 0.845 493 L CB 1.002 43.062 42.059 0.003 0.000 1.119 493 L HN 0.118 nan 8.230 nan 0.000 0.464 494 L N 2.042 123.335 121.223 0.116 0.000 2.387 494 L HA 0.241 4.584 4.340 0.006 0.000 0.266 494 L C 1.412 178.359 176.870 0.129 0.000 1.059 494 L CA -0.444 54.464 54.840 0.114 0.000 0.801 494 L CB 1.169 43.287 42.059 0.099 0.000 1.223 494 L HN 0.657 nan 8.230 nan 0.000 0.456 495 E N 1.958 122.232 120.200 0.124 0.000 2.049 495 E HA -0.178 4.176 4.350 0.006 0.000 0.198 495 E C -0.946 175.698 176.600 0.073 0.000 1.007 495 E CA 1.471 57.955 56.400 0.139 0.000 0.809 495 E CB -0.642 29.120 29.700 0.104 0.000 0.749 495 E HN 0.518 nan 8.360 nan 0.000 0.450 496 P HA -0.087 nan 4.420 nan 0.000 0.234 496 P C 0.342 177.646 177.300 0.007 0.000 1.167 496 P CA 1.115 64.210 63.100 -0.008 0.000 0.763 496 P CB 0.053 31.751 31.700 -0.004 0.000 0.835 497 E N -0.159 120.076 120.200 0.058 0.000 2.102 497 E HA 0.044 4.398 4.350 0.006 0.000 0.190 497 E C 1.982 178.652 176.600 0.116 0.000 0.971 497 E CA 0.481 56.924 56.400 0.071 0.000 0.821 497 E CB -0.404 29.362 29.700 0.110 0.000 0.777 497 E HN 0.229 nan 8.360 nan 0.000 0.460 498 L N 0.940 122.282 121.223 0.199 0.000 2.376 498 L HA -0.050 4.294 4.340 0.006 0.000 0.219 498 L C 2.277 179.385 176.870 0.398 0.000 1.133 498 L CA 0.344 55.393 54.840 0.348 0.000 0.816 498 L CB -0.101 42.187 42.059 0.381 0.000 0.933 498 L HN 0.006 nan 8.230 nan 0.000 0.449 499 R N 0.113 120.669 120.500 0.092 0.000 2.189 499 R HA -0.045 4.298 4.340 0.006 0.000 0.223 499 R C 1.583 177.815 176.300 -0.114 0.000 1.092 499 R CA 0.504 56.519 56.100 -0.142 0.000 0.989 499 R CB -0.590 29.552 30.300 -0.263 0.000 0.876 499 R HN 0.487 nan 8.270 nan 0.000 0.457 500 N N 0.307 118.870 118.700 -0.228 0.000 2.417 500 N HA -0.152 4.592 4.740 0.006 0.000 0.187 500 N C 0.471 175.576 175.510 -0.675 0.000 1.027 500 N CA 1.096 53.838 53.050 -0.514 0.000 0.891 500 N CB -0.063 37.972 38.487 -0.753 0.000 0.956 500 N HN 0.206 nan 8.380 nan 0.000 0.442 501 F N 0.647 120.560 119.950 -0.061 0.000 2.683 501 F HA 0.179 4.710 4.527 0.006 0.000 0.306 501 F C 0.565 176.441 175.800 0.127 0.000 1.102 501 F CA -0.729 57.227 58.000 -0.072 0.000 1.244 501 F CB -0.036 38.677 39.000 -0.479 0.000 1.029 501 F HN -0.091 nan 8.300 nan 0.000 0.545 502 E N 0.984 121.390 120.200 0.344 0.000 2.344 502 E HA 0.017 4.370 4.350 0.006 0.000 0.270 502 E C -0.346 176.449 176.600 0.326 0.000 1.021 502 E CA -0.664 56.015 56.400 0.466 0.000 0.887 502 E CB 0.705 30.586 29.700 0.302 0.000 0.997 502 E HN 0.266 nan 8.360 nan 0.000 0.429 503 F N 5.168 125.245 119.950 0.213 0.000 2.602 503 F HA 0.051 4.582 4.527 0.006 0.000 0.385 503 F C -1.603 174.270 175.800 0.122 0.000 1.063 503 F CA -1.840 56.245 58.000 0.142 0.000 1.233 503 F CB 0.508 39.582 39.000 0.122 0.000 1.067 503 F HN 0.431 nan 8.300 nan 0.000 0.564 504 P HA -0.088 nan 4.420 nan 0.000 0.260 504 P C -0.135 177.334 177.300 0.281 0.000 1.185 504 P CA 0.066 63.229 63.100 0.106 0.000 0.763 504 P CB 1.058 32.732 31.700 -0.043 0.000 0.776 505 K N 3.836 124.363 120.400 0.212 0.000 2.063 505 K HA -0.148 4.175 4.320 0.006 0.000 0.208 505 K C 1.746 178.464 176.600 0.197 0.000 1.048 505 K CA 2.429 58.841 56.287 0.208 0.000 0.928 505 K CB -1.213 31.369 32.500 0.136 0.000 0.713 505 K HN 0.529 nan 8.250 nan 0.000 0.442 506 T N -2.208 112.440 114.554 0.158 0.000 3.051 506 T HA 0.004 4.358 4.350 0.006 0.000 0.269 506 T C 1.346 176.140 174.700 0.157 0.000 1.127 506 T CA 0.833 63.014 62.100 0.135 0.000 1.107 506 T CB -0.107 68.819 68.868 0.096 0.000 0.898 506 T HN 0.157 nan 8.240 nan 0.000 0.517 507 K N 0.260 120.798 120.400 0.231 0.000 2.437 507 K HA 0.531 4.855 4.320 0.006 0.000 0.205 507 K C -0.263 176.589 176.600 0.420 0.000 1.026 507 K CA -0.173 56.283 56.287 0.282 0.000 1.153 507 K CB 0.361 33.013 32.500 0.254 0.000 0.863 507 K HN 0.445 nan 8.250 nan 0.000 0.502 508 I N -0.574 120.182 120.570 0.311 0.000 2.827 508 I HA 0.173 4.347 4.170 0.006 0.000 0.298 508 I C -1.461 174.736 176.117 0.133 0.000 1.235 508 I CA -0.581 60.857 61.300 0.231 0.000 1.021 508 I CB 2.512 40.531 38.000 0.032 0.000 1.259 508 I HN -0.226 nan 8.210 nan 0.000 0.427 509 S N 5.012 120.775 115.700 0.106 0.000 2.594 509 S HA 0.315 4.789 4.470 0.006 0.000 0.322 509 S C 0.224 174.895 174.600 0.118 0.000 1.085 509 S CA -0.488 57.776 58.200 0.105 0.000 1.116 509 S CB 1.523 64.779 63.200 0.095 0.000 0.979 509 S HN 0.656 nan 8.310 nan 0.000 0.465 510 Q N 2.026 121.883 119.800 0.095 0.000 2.398 510 Q HA 0.230 4.574 4.340 0.006 0.000 0.204 510 Q C 0.249 176.303 176.000 0.090 0.000 0.932 510 Q CA 0.661 56.509 55.803 0.075 0.000 0.916 510 Q CB 0.069 28.830 28.738 0.038 0.000 1.024 510 Q HN 0.590 nan 8.270 nan 0.000 0.504 511 L N 2.250 123.540 121.223 0.112 0.000 2.990 511 L HA 0.175 4.519 4.340 0.006 0.000 0.231 511 L C 0.377 177.344 176.870 0.162 0.000 1.341 511 L CA -0.503 54.404 54.840 0.111 0.000 1.208 511 L CB -0.172 41.952 42.059 0.110 0.000 1.571 511 L HN 0.108 nan 8.230 nan 0.000 0.453 512 T N -4.913 109.762 114.554 0.202 0.000 2.874 512 T HA 0.111 4.465 4.350 0.006 0.000 0.281 512 T C 1.096 175.934 174.700 0.230 0.000 0.994 512 T CA -0.548 61.755 62.100 0.340 0.000 1.015 512 T CB 1.905 71.062 68.868 0.482 0.000 1.028 512 T HN 0.413 nan 8.240 nan 0.000 0.523 513 E N 0.096 120.419 120.200 0.205 0.000 2.038 513 E HA -0.279 4.074 4.350 0.006 0.000 0.195 513 E C 2.025 178.620 176.600 -0.008 0.000 1.000 513 E CA 1.091 57.453 56.400 -0.063 0.000 0.803 513 E CB -0.151 29.227 29.700 -0.537 0.000 0.750 513 E HN 0.669 nan 8.360 nan 0.000 0.448 514 Q N 0.575 120.409 119.800 0.056 0.000 2.084 514 Q HA -0.228 4.116 4.340 0.006 0.000 0.202 514 Q C 1.972 177.922 176.000 -0.084 0.000 0.978 514 Q CA 2.057 57.821 55.803 -0.065 0.000 0.844 514 Q CB -0.195 28.371 28.738 -0.286 0.000 0.898 514 Q HN 0.344 nan 8.270 nan 0.000 0.426 515 E N 0.408 120.577 120.200 -0.052 0.000 2.023 515 E HA -0.166 4.188 4.350 0.006 0.000 0.196 515 E C 2.008 178.513 176.600 -0.158 0.000 1.003 515 E CA 1.767 58.121 56.400 -0.076 0.000 0.809 515 E CB -0.591 29.095 29.700 -0.023 0.000 0.755 515 E HN 0.423 nan 8.360 nan 0.000 0.449 516 I N 0.591 121.070 120.570 -0.152 0.000 2.248 516 I HA -0.302 3.872 4.170 0.006 0.000 0.248 516 I C 2.324 178.158 176.117 -0.472 0.000 1.107 516 I CA 1.731 62.852 61.300 -0.298 0.000 1.373 516 I CB -0.545 37.395 38.000 -0.101 0.000 1.055 516 I HN 0.191 nan 8.210 nan 0.000 0.418 517 T N -0.107 114.330 114.554 -0.195 0.000 2.759 517 T HA -0.168 4.186 4.350 0.006 0.000 0.269 517 T C 1.949 176.557 174.700 -0.153 0.000 1.042 517 T CA 1.819 63.866 62.100 -0.088 0.000 1.140 517 T CB -0.302 68.568 68.868 0.003 0.000 0.864 517 T HN 0.569 nan 8.240 nan 0.000 0.455 518 S N 0.827 116.418 115.700 -0.181 0.000 2.562 518 S HA 0.176 4.650 4.470 0.006 0.000 0.221 518 S C 1.735 176.218 174.600 -0.195 0.000 0.975 518 S CA 0.066 58.194 58.200 -0.121 0.000 0.918 518 S CB -0.546 62.614 63.200 -0.067 0.000 0.772 518 S HN 0.439 nan 8.310 nan 0.000 0.531 519 L N -0.396 120.562 121.223 -0.441 0.000 2.599 519 L HA 0.262 4.605 4.340 0.006 0.000 0.230 519 L C 0.283 176.899 176.870 -0.423 0.000 1.141 519 L CA 0.068 54.597 54.840 -0.518 0.000 0.877 519 L CB -0.348 41.274 42.059 -0.729 0.000 1.009 519 L HN 0.462 nan 8.230 nan 0.000 0.447 520 W N 0.327 121.642 121.300 0.026 0.000 1.864 520 W HA 0.335 4.998 4.660 0.005 0.000 0.296 520 W C 0.844 177.378 176.519 0.025 0.000 0.794 520 W CA -0.924 56.434 57.345 0.022 0.000 2.180 520 W CB -0.022 29.448 29.460 0.017 0.000 2.332 520 W HN -0.086 nan 8.180 nan 0.000 0.417 526 R N -1.032 119.486 120.500 0.030 0.000 2.626 526 R HA 0.637 4.981 4.340 0.006 0.000 0.274 526 R C -0.863 175.414 176.300 -0.038 0.000 1.031 526 R CA -0.224 55.891 56.100 0.026 0.000 0.898 526 R CB 2.373 32.729 30.300 0.093 0.000 1.222 526 R HN 1.332 nan 8.270 nan 0.000 0.455 527 A N 2.819 125.622 122.820 -0.028 0.000 2.478 527 A HA 0.233 4.557 4.320 0.006 0.000 0.327 527 A C 0.516 178.051 177.584 -0.082 0.000 1.431 527 A CA -0.416 51.592 52.037 -0.048 0.000 1.014 527 A CB 0.202 19.209 19.000 0.012 0.000 1.143 527 A HN 0.771 nan 8.150 nan 0.000 0.532 528 K N 1.033 121.255 120.400 -0.296 0.000 2.217 528 K HA -0.108 4.216 4.320 0.006 0.000 0.202 528 K C 2.100 178.650 176.600 -0.083 0.000 1.051 528 K CA 1.423 57.478 56.287 -0.387 0.000 0.952 528 K CB 0.064 32.222 32.500 -0.570 0.000 0.736 528 K HN 0.799 nan 8.250 nan 0.000 0.453 529 S N 0.888 116.528 115.700 -0.099 0.000 2.442 529 S HA -0.173 4.300 4.470 0.006 0.000 0.236 529 S C 1.907 176.439 174.600 -0.113 0.000 1.007 529 S CA 0.897 59.041 58.200 -0.093 0.000 0.965 529 S CB -0.058 63.088 63.200 -0.090 0.000 0.773 529 S HN 0.289 nan 8.310 nan 0.000 0.504 530 Q N -0.369 119.379 119.800 -0.087 0.000 2.033 530 Q HA 0.099 4.442 4.340 0.006 0.000 0.196 530 Q C 1.785 177.546 176.000 -0.398 0.000 0.970 530 Q CA 1.233 56.870 55.803 -0.276 0.000 0.828 530 Q CB -0.300 28.357 28.738 -0.135 0.000 0.895 530 Q HN 0.687 nan 8.270 nan 0.000 0.440 531 F N 1.969 121.794 119.950 -0.209 0.000 2.494 531 F HA -0.127 4.404 4.527 0.006 0.000 0.298 531 F C 1.248 176.899 175.800 -0.248 0.000 1.106 531 F CA 1.220 59.008 58.000 -0.354 0.000 1.452 531 F CB 0.138 39.072 39.000 -0.110 0.000 1.085 531 F HN 0.069 nan 8.300 nan 0.000 0.569 532 E N -0.522 119.478 120.200 -0.333 0.000 2.216 532 E HA -0.102 4.252 4.350 0.006 0.000 0.192 532 E C 1.893 178.352 176.600 -0.236 0.000 0.973 532 E CA 0.640 56.839 56.400 -0.336 0.000 0.851 532 E CB -0.157 29.430 29.700 -0.187 0.000 0.804 532 E HN 0.525 nan 8.360 nan 0.000 0.477 533 E N 0.137 120.206 120.200 -0.218 0.000 2.152 533 E HA -0.146 4.208 4.350 0.006 0.000 0.192 533 E C 1.337 177.928 176.600 -0.014 0.000 0.983 533 E CA 0.739 57.060 56.400 -0.131 0.000 0.818 533 E CB 0.147 29.753 29.700 -0.158 0.000 0.758 533 E HN 0.216 nan 8.360 nan 0.000 0.467 534 Y N 1.099 121.345 120.300 -0.090 0.000 2.314 534 Y HA -0.097 4.457 4.550 0.007 0.000 0.293 534 Y C 2.229 178.058 175.900 -0.118 0.000 1.129 534 Y CA 0.969 59.026 58.100 -0.072 0.000 1.201 534 Y CB -0.650 37.738 38.460 -0.120 0.000 0.999 534 Y HN 0.026 nan 8.280 nan 0.000 0.541 535 K N 1.066 121.369 120.400 -0.160 0.000 2.032 535 K HA -0.233 4.090 4.320 0.006 0.000 0.209 535 K C 1.916 178.519 176.600 0.004 0.000 1.048 535 K CA 1.887 58.046 56.287 -0.215 0.000 0.927 535 K CB -0.164 32.080 32.500 -0.426 0.000 0.712 535 K HN 0.163 nan 8.250 nan 0.000 0.441 536 K N -0.137 120.270 120.400 0.012 0.000 2.097 536 K HA -0.075 4.249 4.320 0.006 0.000 0.206 536 K C 1.896 178.579 176.600 0.137 0.000 1.049 536 K CA 1.323 57.656 56.287 0.076 0.000 0.933 536 K CB -0.338 32.179 32.500 0.030 0.000 0.717 536 K HN 0.415 nan 8.250 nan 0.000 0.442 537 G N -1.014 107.890 108.800 0.174 0.000 2.843 537 G HA2 -0.193 3.770 3.960 0.006 0.000 0.205 537 G HA3 -0.193 3.770 3.960 0.006 0.000 0.205 537 G C 0.472 175.466 174.900 0.158 0.000 1.160 537 G CA 0.528 45.727 45.100 0.165 0.000 0.819 537 G HN 0.288 nan 8.290 nan 0.000 0.516 538 Y N -2.581 117.751 120.300 0.054 0.000 2.471 538 Y HA 0.356 4.910 4.550 0.006 0.000 0.249 538 Y C 1.150 177.144 175.900 0.155 0.000 1.116 538 Y CA -0.926 57.218 58.100 0.073 0.000 1.240 538 Y CB 0.619 39.114 38.460 0.058 0.000 1.251 538 Y HN 0.200 nan 8.280 nan 0.000 0.527 539 F N 0.112 120.116 119.950 0.091 0.000 2.746 539 F HA 0.397 4.927 4.527 0.006 0.000 0.320 539 F C 0.152 175.958 175.800 0.008 0.000 1.097 539 F CA 0.115 58.137 58.000 0.036 0.000 1.195 539 F CB 0.787 39.805 39.000 0.030 0.000 1.056 539 F HN -0.284 nan 8.300 nan 0.000 0.562 540 E N 1.455 121.607 120.200 -0.080 0.000 2.373 540 E HA 0.516 4.870 4.350 0.006 0.000 0.233 540 E C 0.379 176.900 176.600 -0.132 0.000 1.035 540 E CA -0.006 56.302 56.400 -0.153 0.000 0.930 540 E CB 0.483 30.151 29.700 -0.054 0.000 1.278 540 E HN 0.462 nan 8.360 nan 0.000 0.452 541 G N 0.256 108.948 108.800 -0.179 0.000 2.619 541 G HA2 0.506 4.470 3.960 0.006 0.000 0.146 541 G HA3 0.506 4.470 3.960 0.006 0.000 0.146 541 G C -0.701 174.118 174.900 -0.135 0.000 1.192 541 G CA 0.007 45.025 45.100 -0.138 0.000 1.063 541 G HN 0.405 nan 8.290 nan 0.000 0.538 542 A N 0.000 122.752 122.820 -0.113 0.000 2.254 542 A HA 0.000 4.324 4.320 0.006 0.000 0.244 542 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 542 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 542 A HN 0.000 nan 8.150 nan 0.000 0.486