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 2nti_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVKIVYPNAK DFFSFINSIT NVTDSIILNF TEDGIFSRHL TEDKVLMAIM DATA SEQUENCE RIPKDVLSEY SIDSPTSVKL DVSSVKKILS KASSKKATIE LTETDSGLKI DATA SEQUENCE IIRDEKSGAK STIYIKAEKG QVEQLTEPKV NLAVNFTTDE SVLNVIAADV DATA SEQUENCE TLVGEEMRIS TEEDKIKIEA GEEGKRYVAF LMKDKPLKEL SIDTSASSSY DATA SEQUENCE SAEMFKDAVK GLRGFSAPTM VSFGENLPMK IDVEAVSGGH MIFWIAPRL 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 0.000 176.194 176.300 -0.176 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 V N 4.920 124.692 119.914 -0.237 0.000 2.334 2 V HA 0.651 4.772 4.120 0.002 0.000 0.281 2 V C -0.697 175.173 176.094 -0.373 0.000 1.016 2 V CA -0.341 61.736 62.300 -0.372 0.000 0.832 2 V CB 1.894 33.391 31.823 -0.544 0.000 0.999 2 V HN 0.735 nan 8.190 nan 0.000 0.439 3 K N 5.874 126.106 120.400 -0.279 0.000 2.565 3 K HA 0.694 5.015 4.320 0.002 0.000 0.251 3 K C -1.586 174.993 176.600 -0.036 0.000 0.956 3 K CA -0.614 55.584 56.287 -0.148 0.000 0.809 3 K CB 1.939 34.372 32.500 -0.112 0.000 1.267 3 K HN 0.635 nan 8.250 nan 0.000 0.438 4 I N 0.594 121.213 120.570 0.081 0.000 2.689 4 I HA 0.653 4.824 4.170 0.002 0.000 0.299 4 I C -1.503 174.666 176.117 0.087 0.000 1.059 4 I CA -0.845 60.550 61.300 0.158 0.000 1.055 4 I CB 2.361 40.538 38.000 0.295 0.000 1.243 4 I HN 0.203 nan 8.210 nan 0.000 0.425 5 V N 5.479 125.453 119.914 0.100 0.000 2.483 5 V HA 0.394 4.515 4.120 0.002 0.000 0.297 5 V C -1.227 174.933 176.094 0.110 0.000 1.027 5 V CA -0.505 61.831 62.300 0.060 0.000 0.855 5 V CB 1.362 33.207 31.823 0.036 0.000 0.995 5 V HN 0.736 nan 8.190 nan 0.000 0.424 6 Y N 7.702 127.965 120.300 -0.061 0.000 2.360 6 Y HA 0.512 5.063 4.550 0.002 0.000 0.337 6 Y C -1.838 174.082 175.900 0.033 0.000 1.039 6 Y CA -2.133 55.970 58.100 0.006 0.000 1.109 6 Y CB 2.746 41.202 38.460 -0.007 0.000 1.201 6 Y HN 0.473 nan 8.280 nan 0.000 0.458 7 P HA -0.072 nan 4.420 nan 0.000 0.223 7 P C -0.823 176.432 177.300 -0.076 0.000 1.151 7 P CA 1.271 64.245 63.100 -0.210 0.000 0.787 7 P CB 0.289 31.828 31.700 -0.268 0.000 0.788 8 N N -1.120 117.588 118.700 0.013 0.000 2.577 8 N HA 0.405 5.146 4.740 0.002 0.000 0.275 8 N C 0.876 176.636 175.510 0.417 0.000 1.091 8 N CA -0.269 52.902 53.050 0.202 0.000 0.843 8 N CB 0.761 39.357 38.487 0.181 0.000 1.295 8 N HN -0.259 nan 8.380 nan 0.000 0.530 9 A N 3.299 126.285 122.820 0.276 0.000 1.986 9 A HA -0.197 4.124 4.320 0.002 0.000 0.220 9 A C 2.167 179.943 177.584 0.321 0.000 1.171 9 A CA 1.208 53.417 52.037 0.286 0.000 0.640 9 A CB -0.283 18.805 19.000 0.147 0.000 0.811 9 A HN 0.620 nan 8.150 nan 0.000 0.451 10 K N -0.300 120.239 120.400 0.231 0.000 2.025 10 K HA -0.167 4.154 4.320 0.002 0.000 0.207 10 K C 1.412 178.115 176.600 0.173 0.000 1.049 10 K CA 1.755 58.150 56.287 0.180 0.000 0.933 10 K CB -0.413 32.143 32.500 0.093 0.000 0.714 10 K HN 0.372 nan 8.250 nan 0.000 0.438 11 D N 0.056 120.587 120.400 0.219 0.000 2.123 11 D HA -0.158 4.483 4.640 0.002 0.000 0.196 11 D C 1.710 178.117 176.300 0.177 0.000 0.992 11 D CA 0.824 54.928 54.000 0.174 0.000 0.833 11 D CB -0.315 40.747 40.800 0.436 0.000 0.954 11 D HN 0.157 nan 8.370 nan 0.000 0.455 12 F N 0.135 120.237 119.950 0.254 0.000 2.134 12 F HA -0.176 4.352 4.527 0.001 0.000 0.299 12 F C 2.067 177.998 175.800 0.219 0.000 1.097 12 F CA 0.992 59.102 58.000 0.183 0.000 1.264 12 F CB -0.343 38.680 39.000 0.037 0.000 1.001 12 F HN -0.086 nan 8.300 nan 0.000 0.479 13 F N 0.395 120.447 119.950 0.169 0.000 2.216 13 F HA -0.133 4.395 4.527 0.001 0.000 0.300 13 F C 2.386 178.123 175.800 -0.104 0.000 1.085 13 F CA 1.589 59.615 58.000 0.042 0.000 1.326 13 F CB -0.850 38.191 39.000 0.068 0.000 1.027 13 F HN -0.111 nan 8.300 nan 0.000 0.497 14 S N 0.420 115.918 115.700 -0.337 0.000 2.383 14 S HA -0.191 4.280 4.470 0.002 0.000 0.229 14 S C 1.864 176.198 174.600 -0.443 0.000 1.030 14 S CA 1.643 59.466 58.200 -0.628 0.000 1.002 14 S CB -0.747 61.771 63.200 -1.137 0.000 0.829 14 S HN 0.448 nan 8.310 nan 0.000 0.467 15 F N 1.399 121.240 119.950 -0.182 0.000 2.075 15 F HA -0.098 4.430 4.527 0.002 0.000 0.297 15 F C 2.194 177.807 175.800 -0.312 0.000 1.113 15 F CA 0.644 58.544 58.000 -0.167 0.000 1.218 15 F CB -0.415 38.352 39.000 -0.389 0.000 0.984 15 F HN 0.160 nan 8.300 nan 0.000 0.472 16 I N 0.311 120.723 120.570 -0.264 0.000 2.208 16 I HA -0.331 3.840 4.170 0.002 0.000 0.245 16 I C 2.244 178.175 176.117 -0.310 0.000 1.097 16 I CA 1.437 62.573 61.300 -0.272 0.000 1.363 16 I CB -1.538 36.342 38.000 -0.201 0.000 1.051 16 I HN 0.356 nan 8.210 nan 0.000 0.413 17 N N 0.632 118.999 118.700 -0.555 0.000 2.188 17 N HA -0.132 4.609 4.740 0.002 0.000 0.184 17 N C 1.872 177.257 175.510 -0.208 0.000 1.018 17 N CA 1.404 54.148 53.050 -0.509 0.000 0.858 17 N CB 0.309 38.313 38.487 -0.806 0.000 0.989 17 N HN 0.223 nan 8.380 nan 0.000 0.426 18 S N 1.289 116.926 115.700 -0.104 0.000 2.353 18 S HA -0.066 4.405 4.470 0.002 0.000 0.222 18 S C 2.049 176.723 174.600 0.123 0.000 1.035 18 S CA 0.828 59.097 58.200 0.114 0.000 1.025 18 S CB -0.245 63.114 63.200 0.265 0.000 0.902 18 S HN 0.323 nan 8.310 nan 0.000 0.440 19 I N 1.115 121.702 120.570 0.028 0.000 2.423 19 I HA -0.173 3.997 4.170 0.002 0.000 0.254 19 I C 2.396 178.509 176.117 -0.006 0.000 1.151 19 I CA 0.989 62.300 61.300 0.017 0.000 1.421 19 I CB -0.399 37.599 38.000 -0.003 0.000 1.079 19 I HN 0.271 nan 8.210 nan 0.000 0.431 20 T N 0.232 114.763 114.554 -0.037 0.000 3.035 20 T HA -0.070 4.281 4.350 0.002 0.000 0.268 20 T C 1.307 175.997 174.700 -0.016 0.000 1.109 20 T CA 1.037 63.108 62.100 -0.047 0.000 1.119 20 T CB -0.487 68.339 68.868 -0.070 0.000 0.900 20 T HN 0.450 nan 8.240 nan 0.000 0.503 21 N N -0.079 118.631 118.700 0.017 0.000 2.521 21 N HA 0.045 4.786 4.740 0.002 0.000 0.188 21 N C 1.105 176.645 175.510 0.050 0.000 1.146 21 N CA 0.014 53.080 53.050 0.026 0.000 0.893 21 N CB 0.384 38.887 38.487 0.026 0.000 0.975 21 N HN 0.197 nan 8.380 nan 0.000 0.451 22 V N -1.536 118.410 119.914 0.054 0.000 2.996 22 V HA 0.142 4.263 4.120 0.002 0.000 0.235 22 V C 0.643 176.741 176.094 0.007 0.000 1.205 22 V CA 0.651 62.987 62.300 0.060 0.000 1.225 22 V CB 1.359 33.249 31.823 0.112 0.000 0.995 22 V HN 0.114 nan 8.190 nan 0.000 0.484 23 T N -1.769 112.756 114.554 -0.048 0.000 2.802 23 T HA 0.321 4.672 4.350 0.002 0.000 0.311 23 T C -1.039 173.592 174.700 -0.115 0.000 1.405 23 T CA -0.288 61.754 62.100 -0.096 0.000 1.016 23 T CB 1.957 70.724 68.868 -0.169 0.000 1.352 23 T HN 0.074 nan 8.240 nan 0.000 0.498 24 D N 0.768 121.114 120.400 -0.089 0.000 2.379 24 D HA 0.256 4.897 4.640 0.002 0.000 0.208 24 D C 0.108 176.359 176.300 -0.081 0.000 1.065 24 D CA 0.312 54.272 54.000 -0.068 0.000 0.848 24 D CB 0.498 41.281 40.800 -0.028 0.000 0.949 24 D HN 0.358 nan 8.370 nan 0.000 0.509 25 S N 1.078 116.707 115.700 -0.119 0.000 2.473 25 S HA 0.344 4.815 4.470 0.002 0.000 0.312 25 S C 0.476 174.947 174.600 -0.215 0.000 1.087 25 S CA -0.405 57.733 58.200 -0.104 0.000 1.077 25 S CB 0.494 63.659 63.200 -0.058 0.000 1.065 25 S HN 0.104 nan 8.310 nan 0.000 0.510 26 I N 3.227 123.716 120.570 -0.136 0.000 2.440 26 I HA 0.384 4.555 4.170 0.002 0.000 0.294 26 I C -0.157 176.020 176.117 0.101 0.000 0.995 26 I CA -0.557 60.682 61.300 -0.102 0.000 1.306 26 I CB 1.096 39.074 38.000 -0.037 0.000 1.407 26 I HN 0.404 nan 8.210 nan 0.000 0.501 27 I N 6.908 127.681 120.570 0.339 0.000 2.354 27 I HA 0.306 4.477 4.170 0.002 0.000 0.286 27 I C -0.499 175.613 176.117 -0.009 0.000 1.007 27 I CA -0.448 60.935 61.300 0.139 0.000 1.167 27 I CB 1.159 39.213 38.000 0.090 0.000 1.320 27 I HN 0.301 nan 8.210 nan 0.000 0.458 28 L N 6.868 128.057 121.223 -0.057 0.000 2.276 28 L HA 0.384 4.725 4.340 0.002 0.000 0.286 28 L C -0.004 176.660 176.870 -0.345 0.000 1.061 28 L CA -0.396 54.299 54.840 -0.242 0.000 0.807 28 L CB 0.475 42.416 42.059 -0.197 0.000 1.177 28 L HN 0.554 nan 8.230 nan 0.000 0.429 29 N N 3.790 122.108 118.700 -0.637 0.000 2.437 29 N HA 0.307 5.048 4.740 0.002 0.000 0.259 29 N C -1.084 174.125 175.510 -0.503 0.000 0.983 29 N CA -0.313 52.380 53.050 -0.595 0.000 0.937 29 N CB 1.375 39.179 38.487 -1.137 0.000 1.122 29 N HN 0.304 nan 8.380 nan 0.000 0.499 30 F N 1.360 121.241 119.950 -0.114 0.000 2.335 30 F HA 0.172 4.700 4.527 0.002 0.000 0.365 30 F C 1.556 177.376 175.800 0.033 0.000 1.122 30 F CA -0.589 57.401 58.000 -0.015 0.000 1.151 30 F CB 0.567 39.553 39.000 -0.024 0.000 1.282 30 F HN 0.253 nan 8.300 nan 0.000 0.513 31 T N -1.756 112.925 114.554 0.212 0.000 2.889 31 T HA 0.328 4.679 4.350 0.002 0.000 0.278 31 T C 0.952 175.809 174.700 0.261 0.000 0.995 31 T CA -0.709 61.517 62.100 0.211 0.000 0.966 31 T CB 1.218 70.221 68.868 0.224 0.000 1.237 31 T HN 0.537 nan 8.240 nan 0.000 0.591 32 E N -0.086 120.237 120.200 0.205 0.000 2.418 32 E HA -0.058 4.293 4.350 0.002 0.000 0.197 32 E C 0.807 177.499 176.600 0.153 0.000 1.026 32 E CA 0.666 57.195 56.400 0.215 0.000 0.862 32 E CB 0.069 29.850 29.700 0.135 0.000 0.799 32 E HN 0.548 nan 8.360 nan 0.000 0.518 33 D N -0.707 119.762 120.400 0.115 0.000 2.389 33 D HA 0.129 4.770 4.640 0.002 0.000 0.206 33 D C 0.984 177.284 176.300 -0.000 0.000 1.055 33 D CA 0.648 54.663 54.000 0.024 0.000 0.856 33 D CB 1.380 42.195 40.800 0.025 0.000 0.957 33 D HN 0.209 nan 8.370 nan 0.000 0.509 34 G N 1.380 110.250 108.800 0.118 0.000 2.247 34 G HA2 0.049 4.009 3.960 0.002 0.000 0.229 34 G HA3 0.049 4.009 3.960 0.002 0.000 0.229 34 G C -1.379 173.616 174.900 0.159 0.000 1.345 34 G CA -0.422 44.766 45.100 0.147 0.000 1.100 34 G HN 0.159 nan 8.290 nan 0.000 0.473 35 I N -1.270 119.331 120.570 0.052 0.000 2.530 35 I HA 0.935 5.106 4.170 0.002 0.000 0.297 35 I C -0.419 175.671 176.117 -0.046 0.000 1.011 35 I CA -1.238 59.983 61.300 -0.130 0.000 1.107 35 I CB 1.913 39.719 38.000 -0.323 0.000 1.285 35 I HN 0.996 nan 8.210 nan 0.000 0.436 36 F N 2.401 122.220 119.950 -0.218 0.000 2.645 36 F HA 0.843 5.371 4.527 0.001 0.000 0.310 36 F C -1.066 174.617 175.800 -0.195 0.000 1.102 36 F CA -0.779 57.102 58.000 -0.199 0.000 0.952 36 F CB 1.824 40.735 39.000 -0.147 0.000 1.326 36 F HN 0.599 nan 8.300 nan 0.000 0.456 37 S N 1.380 117.061 115.700 -0.031 0.000 2.547 37 S HA 0.763 5.234 4.470 0.002 0.000 0.281 37 S C -1.472 173.163 174.600 0.058 0.000 1.118 37 S CA -0.800 57.334 58.200 -0.109 0.000 0.947 37 S CB 1.373 64.529 63.200 -0.073 0.000 1.053 37 S HN 1.128 nan 8.310 nan 0.000 0.482 38 R N 3.236 123.673 120.500 -0.105 0.000 2.533 38 R HA 0.631 4.972 4.340 0.002 0.000 0.288 38 R C -1.767 174.285 176.300 -0.412 0.000 1.039 38 R CA -0.688 55.349 56.100 -0.106 0.000 0.909 38 R CB 1.018 31.340 30.300 0.037 0.000 1.195 38 R HN 0.638 nan 8.270 nan 0.000 0.438 39 H N 3.311 122.398 119.070 0.028 0.000 2.930 39 H HA 0.460 5.017 4.556 0.001 0.000 0.371 39 H C -1.118 174.236 175.328 0.043 0.000 1.169 39 H CA -0.770 55.296 56.048 0.029 0.000 1.157 39 H CB 2.150 31.923 29.762 0.018 0.000 1.789 39 H HN 0.375 nan 8.280 nan 0.000 0.547 40 L N 1.321 122.646 121.223 0.170 0.000 2.342 40 L HA 0.299 4.640 4.340 0.002 0.000 0.271 40 L C 0.813 177.754 176.870 0.117 0.000 1.008 40 L CA -0.691 54.224 54.840 0.125 0.000 0.818 40 L CB 1.868 43.977 42.059 0.084 0.000 1.296 40 L HN 0.723 nan 8.230 nan 0.000 0.427 41 T N -2.502 112.116 114.554 0.106 0.000 2.802 41 T HA 0.089 4.440 4.350 0.002 0.000 0.305 41 T C 0.960 175.701 174.700 0.068 0.000 1.053 41 T CA -0.490 61.660 62.100 0.083 0.000 1.058 41 T CB 0.740 69.657 68.868 0.082 0.000 0.988 41 T HN 0.539 nan 8.240 nan 0.000 0.539 42 E N 1.023 121.255 120.200 0.054 0.000 2.130 42 E HA -0.127 4.224 4.350 0.002 0.000 0.196 42 E C 1.689 178.314 176.600 0.043 0.000 0.998 42 E CA 1.632 58.059 56.400 0.044 0.000 0.806 42 E CB -0.376 29.345 29.700 0.035 0.000 0.738 42 E HN 0.905 nan 8.360 nan 0.000 0.459 43 D N -0.680 119.748 120.400 0.047 0.000 2.340 43 D HA -0.069 4.572 4.640 0.002 0.000 0.220 43 D C 0.108 176.439 176.300 0.052 0.000 1.039 43 D CA 0.198 54.226 54.000 0.045 0.000 0.866 43 D CB 0.117 40.944 40.800 0.046 0.000 0.913 43 D HN -0.090 nan 8.370 nan 0.000 0.523 44 K N -0.862 119.574 120.400 0.059 0.000 3.341 44 K HA -0.132 4.189 4.320 0.002 0.000 0.305 44 K C 1.036 177.685 176.600 0.081 0.000 1.270 44 K CA 0.706 57.031 56.287 0.063 0.000 0.897 44 K CB -2.399 30.128 32.500 0.045 0.000 1.264 44 K HN 0.293 nan 8.250 nan 0.000 0.468 45 V N -0.277 119.693 119.914 0.093 0.000 2.446 45 V HA -0.018 4.103 4.120 0.002 0.000 0.244 45 V C 1.061 177.245 176.094 0.150 0.000 1.039 45 V CA 1.146 63.517 62.300 0.118 0.000 1.045 45 V CB -0.032 31.857 31.823 0.110 0.000 0.681 45 V HN 0.313 nan 8.190 nan 0.000 0.459 46 L N 0.547 121.858 121.223 0.146 0.000 2.296 46 L HA 0.589 4.930 4.340 0.002 0.000 0.286 46 L C -0.554 176.436 176.870 0.200 0.000 1.023 46 L CA -0.011 54.941 54.840 0.186 0.000 0.812 46 L CB 1.314 43.473 42.059 0.167 0.000 1.223 46 L HN 0.211 nan 8.230 nan 0.000 0.421 47 M N 4.906 124.654 119.600 0.247 0.000 2.243 47 M HA 0.779 5.260 4.480 0.002 0.000 0.324 47 M C -1.129 175.273 176.300 0.169 0.000 1.031 47 M CA -0.442 54.978 55.300 0.201 0.000 0.949 47 M CB 1.607 34.316 32.600 0.182 0.000 1.615 47 M HN 0.766 nan 8.290 nan 0.000 0.430 48 A N 6.326 129.175 122.820 0.049 0.000 2.288 48 A HA 0.799 5.120 4.320 0.002 0.000 0.320 48 A C -1.120 176.363 177.584 -0.168 0.000 1.217 48 A CA -0.630 51.255 52.037 -0.252 0.000 0.840 48 A CB 0.534 19.425 19.000 -0.181 0.000 1.179 48 A HN 0.902 nan 8.150 nan 0.000 0.504 49 I N 3.086 123.503 120.570 -0.255 0.000 2.439 49 I HA 0.307 4.478 4.170 0.002 0.000 0.285 49 I C -0.194 175.846 176.117 -0.128 0.000 1.021 49 I CA -0.097 61.137 61.300 -0.110 0.000 1.091 49 I CB 1.864 39.841 38.000 -0.038 0.000 1.242 49 I HN 0.733 nan 8.210 nan 0.000 0.439 50 M N 7.264 126.818 119.600 -0.077 0.000 2.129 50 M HA 0.450 4.931 4.480 0.002 0.000 0.348 50 M C -0.946 175.282 176.300 -0.120 0.000 1.116 50 M CA -0.325 54.900 55.300 -0.125 0.000 1.022 50 M CB 0.944 33.429 32.600 -0.192 0.000 1.599 50 M HN 0.570 nan 8.290 nan 0.000 0.449 51 R N 6.792 127.200 120.500 -0.153 0.000 2.467 51 R HA 0.488 4.829 4.340 0.002 0.000 0.299 51 R C -1.914 174.309 176.300 -0.127 0.000 1.120 51 R CA -0.336 55.715 56.100 -0.083 0.000 0.940 51 R CB 0.826 31.092 30.300 -0.057 0.000 1.161 51 R HN 0.816 nan 8.270 nan 0.000 0.506 52 I N 6.773 127.257 120.570 -0.144 0.000 2.359 52 I HA 0.341 4.512 4.170 0.002 0.000 0.284 52 I C -1.981 174.146 176.117 0.016 0.000 1.018 52 I CA -2.270 58.980 61.300 -0.083 0.000 1.173 52 I CB 1.743 39.664 38.000 -0.132 0.000 1.326 52 I HN 0.300 nan 8.210 nan 0.000 0.462 53 P HA 0.112 nan 4.420 nan 0.000 0.274 53 P C 0.156 177.453 177.300 -0.005 0.000 1.231 53 P CA -0.539 62.566 63.100 0.009 0.000 0.790 53 P CB 0.912 32.616 31.700 0.007 0.000 0.951 54 K N 1.387 121.723 120.400 -0.106 0.000 2.283 54 K HA -0.160 4.161 4.320 0.002 0.000 0.202 54 K C 0.881 177.392 176.600 -0.148 0.000 1.048 54 K CA 1.647 57.791 56.287 -0.238 0.000 0.948 54 K CB -0.589 31.449 32.500 -0.770 0.000 0.742 54 K HN 0.295 nan 8.250 nan 0.000 0.458 55 D N 2.042 122.387 120.400 -0.091 0.000 2.178 55 D HA -0.160 4.481 4.640 0.002 0.000 0.202 55 D C 1.988 178.285 176.300 -0.005 0.000 0.974 55 D CA 1.374 55.346 54.000 -0.047 0.000 0.841 55 D CB -0.414 40.366 40.800 -0.034 0.000 0.953 55 D HN 0.264 nan 8.370 nan 0.000 0.478 56 V N -2.112 117.817 119.914 0.026 0.000 3.573 56 V HA 0.203 4.324 4.120 0.002 0.000 0.270 56 V C 0.465 176.577 176.094 0.031 0.000 1.221 56 V CA -0.254 62.071 62.300 0.042 0.000 1.163 56 V CB -0.770 31.110 31.823 0.096 0.000 0.847 56 V HN -0.029 nan 8.190 nan 0.000 0.468 57 L N 1.852 123.110 121.223 0.058 0.000 2.312 57 L HA 0.485 4.825 4.340 0.002 0.000 0.281 57 L C 1.624 178.526 176.870 0.053 0.000 1.070 57 L CA 1.004 55.900 54.840 0.093 0.000 0.805 57 L CB 1.639 43.798 42.059 0.167 0.000 1.174 57 L HN 0.400 nan 8.230 nan 0.000 0.434 58 S N 1.582 117.300 115.700 0.030 0.000 2.436 58 S HA 0.133 4.604 4.470 0.002 0.000 0.228 58 S C 0.355 174.988 174.600 0.055 0.000 1.014 58 S CA 0.212 58.424 58.200 0.021 0.000 0.950 58 S CB -0.091 63.103 63.200 -0.010 0.000 0.784 58 S HN 0.678 nan 8.310 nan 0.000 0.504 59 E N -0.714 119.539 120.200 0.089 0.000 2.367 59 E HA 0.626 4.977 4.350 0.002 0.000 0.273 59 E C -1.977 174.747 176.600 0.207 0.000 0.903 59 E CA -0.866 55.603 56.400 0.114 0.000 0.764 59 E CB 2.266 32.005 29.700 0.065 0.000 1.252 59 E HN 0.354 nan 8.360 nan 0.000 0.446 60 Y N 0.486 120.812 120.300 0.043 0.000 2.390 60 Y HA 0.417 4.968 4.550 0.002 0.000 0.324 60 Y C -1.679 174.247 175.900 0.044 0.000 1.151 60 Y CA -0.321 57.815 58.100 0.060 0.000 1.053 60 Y CB 1.997 40.498 38.460 0.067 0.000 1.277 60 Y HN 0.426 nan 8.280 nan 0.000 0.432 61 S N 7.709 123.086 115.700 -0.539 0.000 2.446 61 S HA 0.572 5.043 4.470 0.002 0.000 0.230 61 S C -1.975 172.325 174.600 -0.499 0.000 1.051 61 S CA -0.542 57.398 58.200 -0.433 0.000 1.113 61 S CB 0.026 63.116 63.200 -0.184 0.000 1.184 61 S HN 0.492 nan 8.310 nan 0.000 0.435 62 I N 4.388 124.608 120.570 -0.583 0.000 2.595 62 I HA 0.301 4.472 4.170 0.002 0.000 0.275 62 I C 0.609 176.635 176.117 -0.150 0.000 1.092 62 I CA -0.433 60.672 61.300 -0.325 0.000 1.145 62 I CB 0.931 38.783 38.000 -0.248 0.000 1.276 62 I HN 0.530 nan 8.210 nan 0.000 0.497 63 D N 2.919 123.247 120.400 -0.120 0.000 2.097 63 D HA -0.085 4.556 4.640 0.002 0.000 0.195 63 D C 0.899 177.181 176.300 -0.030 0.000 0.989 63 D CA 1.583 55.547 54.000 -0.060 0.000 0.827 63 D CB 0.499 41.264 40.800 -0.059 0.000 0.966 63 D HN 0.528 nan 8.370 nan 0.000 0.456 64 S N 0.313 115.991 115.700 -0.036 0.000 2.647 64 S HA 0.527 4.997 4.470 0.002 0.000 0.300 64 S C -2.932 171.669 174.600 0.001 0.000 1.129 64 S CA -1.560 56.635 58.200 -0.009 0.000 1.029 64 S CB 2.465 65.659 63.200 -0.011 0.000 1.007 64 S HN -0.286 nan 8.310 nan 0.000 0.484 65 P HA 0.216 nan 4.420 nan 0.000 0.263 65 P C -0.256 177.083 177.300 0.064 0.000 1.175 65 P CA 0.560 63.707 63.100 0.078 0.000 0.761 65 P CB 0.488 32.241 31.700 0.089 0.000 0.794 66 T N 0.689 115.305 114.554 0.102 0.000 2.853 66 T HA 0.546 4.897 4.350 0.002 0.000 0.311 66 T C -0.927 173.857 174.700 0.139 0.000 1.307 66 T CA -0.598 61.551 62.100 0.082 0.000 1.019 66 T CB 0.749 69.632 68.868 0.025 0.000 1.264 66 T HN 0.307 nan 8.240 nan 0.000 0.497 67 S N 1.670 117.416 115.700 0.078 0.000 2.608 67 S HA 0.836 5.307 4.470 0.002 0.000 0.291 67 S C -0.833 173.824 174.600 0.096 0.000 1.146 67 S CA -0.545 57.691 58.200 0.061 0.000 1.043 67 S CB 1.362 64.557 63.200 -0.008 0.000 1.037 67 S HN 0.644 nan 8.310 nan 0.000 0.520 68 V N 2.382 122.368 119.914 0.120 0.000 2.577 68 V HA 0.519 4.640 4.120 0.002 0.000 0.303 68 V C -0.398 175.750 176.094 0.090 0.000 1.042 68 V CA -0.786 61.587 62.300 0.123 0.000 0.872 68 V CB 1.885 33.835 31.823 0.212 0.000 0.998 68 V HN 0.908 nan 8.190 nan 0.000 0.423 69 K N 4.686 125.128 120.400 0.070 0.000 2.334 69 K HA 0.641 4.962 4.320 0.002 0.000 0.265 69 K C -1.607 175.027 176.600 0.057 0.000 1.039 69 K CA -0.451 55.873 56.287 0.062 0.000 0.920 69 K CB 1.130 33.660 32.500 0.050 0.000 1.160 69 K HN 0.541 nan 8.250 nan 0.000 0.451 70 L N 2.552 123.808 121.223 0.055 0.000 2.365 70 L HA 0.326 4.667 4.340 0.002 0.000 0.273 70 L C -0.206 176.681 176.870 0.029 0.000 1.000 70 L CA -0.834 54.036 54.840 0.051 0.000 0.819 70 L CB 1.633 43.734 42.059 0.069 0.000 1.284 70 L HN 0.411 nan 8.230 nan 0.000 0.418 71 D N 1.206 121.624 120.400 0.029 0.000 2.347 71 D HA 0.307 4.948 4.640 0.002 0.000 0.235 71 D C 0.645 176.963 176.300 0.031 0.000 1.149 71 D CA -0.371 53.640 54.000 0.019 0.000 0.850 71 D CB 1.429 42.240 40.800 0.018 0.000 1.061 71 D HN 0.362 nan 8.370 nan 0.000 0.487 72 V N 1.686 121.617 119.914 0.027 0.000 3.542 72 V HA 0.075 4.196 4.120 0.002 0.000 0.296 72 V C 1.781 177.903 176.094 0.048 0.000 1.364 72 V CA 0.585 62.914 62.300 0.049 0.000 1.118 72 V CB -0.553 31.308 31.823 0.063 0.000 0.972 72 V HN 0.524 nan 8.190 nan 0.000 0.430 73 S N 2.673 118.391 115.700 0.030 0.000 2.380 73 S HA -0.279 4.191 4.470 0.002 0.000 0.229 73 S C 2.023 176.645 174.600 0.037 0.000 1.043 73 S CA 2.299 60.516 58.200 0.028 0.000 1.038 73 S CB -1.035 62.176 63.200 0.017 0.000 0.872 73 S HN 1.070 nan 8.310 nan 0.000 0.456 74 S N 1.340 117.062 115.700 0.037 0.000 2.456 74 S HA 0.111 4.582 4.470 0.002 0.000 0.224 74 S C 1.927 176.553 174.600 0.042 0.000 1.035 74 S CA 0.435 58.657 58.200 0.036 0.000 0.940 74 S CB -0.548 62.670 63.200 0.030 0.000 0.799 74 S HN 0.866 nan 8.310 nan 0.000 0.508 75 V N 1.245 121.191 119.914 0.053 0.000 3.129 75 V HA 0.122 4.243 4.120 0.002 0.000 0.259 75 V C 2.329 178.469 176.094 0.075 0.000 1.116 75 V CA 1.195 63.529 62.300 0.057 0.000 1.127 75 V CB -1.151 30.709 31.823 0.062 0.000 0.742 75 V HN 0.664 nan 8.190 nan 0.000 0.474 76 K N 1.334 121.800 120.400 0.109 0.000 2.211 76 K HA -0.106 4.215 4.320 0.002 0.000 0.203 76 K C 1.912 178.591 176.600 0.132 0.000 1.050 76 K CA 1.260 57.666 56.287 0.198 0.000 0.945 76 K CB -0.360 32.285 32.500 0.241 0.000 0.732 76 K HN 0.417 nan 8.250 nan 0.000 0.451 77 K N 1.210 121.647 120.400 0.062 0.000 2.026 77 K HA -0.100 4.221 4.320 0.002 0.000 0.208 77 K C 2.194 178.761 176.600 -0.055 0.000 1.048 77 K CA 1.480 57.772 56.287 0.008 0.000 0.929 77 K CB -0.456 32.051 32.500 0.012 0.000 0.713 77 K HN 0.279 nan 8.250 nan 0.000 0.439 78 I N 1.496 122.042 120.570 -0.039 0.000 2.202 78 I HA -0.261 3.910 4.170 0.002 0.000 0.242 78 I C 2.491 178.533 176.117 -0.125 0.000 1.091 78 I CA 1.062 62.325 61.300 -0.062 0.000 1.368 78 I CB -0.442 37.542 38.000 -0.027 0.000 1.058 78 I HN -0.013 nan 8.210 nan 0.000 0.410 79 L N -0.069 121.081 121.223 -0.122 0.000 2.042 79 L HA -0.257 4.084 4.340 0.002 0.000 0.210 79 L C 2.769 179.245 176.870 -0.657 0.000 1.076 79 L CA 1.544 56.260 54.840 -0.206 0.000 0.749 79 L CB -0.630 41.451 42.059 0.036 0.000 0.893 79 L HN 0.274 nan 8.230 nan 0.000 0.432 80 S N 0.315 115.478 115.700 -0.896 0.000 2.359 80 S HA -0.224 4.247 4.470 0.002 0.000 0.224 80 S C 1.982 176.268 174.600 -0.524 0.000 1.035 80 S CA 1.882 59.404 58.200 -1.130 0.000 1.018 80 S CB -0.089 62.820 63.200 -0.484 0.000 0.876 80 S HN 0.522 nan 8.310 nan 0.000 0.448 81 K N 0.429 120.652 120.400 -0.295 0.000 2.228 81 K HA 0.264 4.585 4.320 0.002 0.000 0.202 81 K C 2.119 178.632 176.600 -0.145 0.000 1.051 81 K CA 0.971 57.154 56.287 -0.173 0.000 0.960 81 K CB -0.342 32.094 32.500 -0.107 0.000 0.743 81 K HN 0.335 nan 8.250 nan 0.000 0.458 82 A N 1.546 124.273 122.820 -0.156 0.000 2.072 82 A HA 0.077 4.398 4.320 0.002 0.000 0.216 82 A C 0.878 178.408 177.584 -0.090 0.000 1.156 82 A CA 0.181 52.157 52.037 -0.102 0.000 0.701 82 A CB -0.058 18.893 19.000 -0.081 0.000 0.816 82 A HN 0.205 nan 8.150 nan 0.000 0.458 83 S N 1.530 117.145 115.700 -0.140 0.000 2.423 83 S HA 0.344 4.815 4.470 0.002 0.000 0.302 83 S C 0.369 174.950 174.600 -0.032 0.000 1.143 83 S CA 0.120 58.281 58.200 -0.065 0.000 1.080 83 S CB 0.049 63.204 63.200 -0.076 0.000 1.081 83 S HN 0.613 nan 8.310 nan 0.000 0.522 84 S N 3.047 118.747 115.700 -0.001 0.000 2.593 84 S HA 0.436 4.907 4.470 0.002 0.000 0.297 84 S C 0.800 175.422 174.600 0.035 0.000 1.112 84 S CA -0.954 57.250 58.200 0.007 0.000 1.043 84 S CB 1.180 64.378 63.200 -0.004 0.000 1.054 84 S HN 0.542 nan 8.310 nan 0.000 0.516 85 K N 0.893 121.313 120.400 0.032 0.000 2.281 85 K HA -0.022 4.299 4.320 0.002 0.000 0.203 85 K C 1.233 177.854 176.600 0.036 0.000 1.046 85 K CA 1.073 57.386 56.287 0.043 0.000 0.938 85 K CB -0.111 32.407 32.500 0.029 0.000 0.737 85 K HN 0.578 nan 8.250 nan 0.000 0.458 86 K N -0.265 120.149 120.400 0.024 0.000 2.374 86 K HA 0.138 4.459 4.320 0.002 0.000 0.196 86 K C 0.052 176.662 176.600 0.017 0.000 1.023 86 K CA -0.231 56.066 56.287 0.016 0.000 1.103 86 K CB 0.953 33.458 32.500 0.008 0.000 0.848 86 K HN 0.006 nan 8.250 nan 0.000 0.528 87 A N 1.444 124.280 122.820 0.027 0.000 2.325 87 A HA 0.410 4.731 4.320 0.002 0.000 0.333 87 A C 0.111 177.720 177.584 0.043 0.000 1.155 87 A CA -0.588 51.465 52.037 0.026 0.000 0.814 87 A CB 0.729 19.741 19.000 0.020 0.000 1.206 87 A HN 0.167 nan 8.150 nan 0.000 0.482 88 T N -0.670 113.900 114.554 0.028 0.000 2.943 88 T HA 0.669 5.020 4.350 0.002 0.000 0.284 88 T C -0.286 174.429 174.700 0.025 0.000 1.015 88 T CA -0.487 61.632 62.100 0.032 0.000 1.042 88 T CB 1.076 69.949 68.868 0.009 0.000 1.055 88 T HN 0.721 nan 8.240 nan 0.000 0.500 89 I N 0.788 121.371 120.570 0.021 0.000 2.466 89 I HA 0.478 4.648 4.170 0.002 0.000 0.289 89 I C -0.584 175.467 176.117 -0.109 0.000 1.026 89 I CA -0.678 60.587 61.300 -0.059 0.000 1.078 89 I CB 1.573 39.503 38.000 -0.117 0.000 1.249 89 I HN 0.862 nan 8.210 nan 0.000 0.429 90 E N 7.185 127.329 120.200 -0.094 0.000 2.183 90 E HA 0.505 4.856 4.350 0.002 0.000 0.271 90 E C -1.873 174.680 176.600 -0.078 0.000 0.919 90 E CA -0.796 55.560 56.400 -0.073 0.000 0.781 90 E CB 1.728 31.401 29.700 -0.046 0.000 1.140 90 E HN 0.524 nan 8.360 nan 0.000 0.402 91 L N 3.388 124.587 121.223 -0.039 0.000 2.343 91 L HA 0.414 4.755 4.340 0.002 0.000 0.278 91 L C -0.685 176.184 176.870 -0.002 0.000 0.996 91 L CA -0.219 54.634 54.840 0.021 0.000 0.831 91 L CB 2.124 44.267 42.059 0.141 0.000 1.232 91 L HN 0.489 nan 8.230 nan 0.000 0.413 92 T N 1.253 115.778 114.554 -0.048 0.000 2.893 92 T HA 0.343 4.694 4.350 0.002 0.000 0.293 92 T C -0.617 174.015 174.700 -0.113 0.000 1.027 92 T CA -0.711 61.325 62.100 -0.106 0.000 0.988 92 T CB 2.100 70.925 68.868 -0.071 0.000 1.043 92 T HN 0.491 nan 8.240 nan 0.000 0.461 93 E N 1.942 122.028 120.200 -0.190 0.000 2.338 93 E HA 0.391 4.742 4.350 0.002 0.000 0.272 93 E C 0.133 176.692 176.600 -0.068 0.000 1.029 93 E CA -0.373 55.936 56.400 -0.152 0.000 0.872 93 E CB 0.613 30.177 29.700 -0.227 0.000 1.015 93 E HN 0.759 nan 8.360 nan 0.000 0.417 94 T N 0.750 115.291 114.554 -0.021 0.000 2.841 94 T HA 0.233 4.584 4.350 0.002 0.000 0.276 94 T C 0.470 175.163 174.700 -0.012 0.000 1.003 94 T CA -0.725 61.378 62.100 0.005 0.000 0.995 94 T CB 0.991 69.898 68.868 0.064 0.000 1.260 94 T HN 0.311 nan 8.240 nan 0.000 0.581 95 D N 0.368 120.759 120.400 -0.013 0.000 2.224 95 D HA 0.036 4.677 4.640 0.002 0.000 0.205 95 D C 1.969 178.262 176.300 -0.012 0.000 0.965 95 D CA 1.022 55.011 54.000 -0.019 0.000 0.852 95 D CB -0.192 40.594 40.800 -0.024 0.000 0.947 95 D HN 0.499 nan 8.370 nan 0.000 0.494 96 S N -1.079 114.617 115.700 -0.006 0.000 2.503 96 S HA 0.404 4.875 4.470 0.002 0.000 0.217 96 S C 1.258 175.870 174.600 0.019 0.000 0.999 96 S CA 0.393 58.593 58.200 0.001 0.000 0.914 96 S CB 1.463 64.657 63.200 -0.009 0.000 0.782 96 S HN 0.443 nan 8.310 nan 0.000 0.520 97 G N 0.599 109.414 108.800 0.026 0.000 2.168 97 G HA2 0.282 4.243 3.960 0.002 0.000 0.066 97 G HA3 0.282 4.243 3.960 0.002 0.000 0.066 97 G C -1.781 173.142 174.900 0.039 0.000 0.769 97 G CA -0.483 44.639 45.100 0.037 0.000 1.176 97 G HN 0.223 nan 8.290 nan 0.000 0.423 98 L N 0.980 122.245 121.223 0.069 0.000 2.393 98 L HA 0.840 5.181 4.340 0.002 0.000 0.260 98 L C -1.113 175.807 176.870 0.082 0.000 1.002 98 L CA -0.665 54.211 54.840 0.061 0.000 0.818 98 L CB 2.250 44.358 42.059 0.081 0.000 1.369 98 L HN 0.831 nan 8.230 nan 0.000 0.412 99 K N 3.329 123.747 120.400 0.030 0.000 2.471 99 K HA 0.682 5.003 4.320 0.002 0.000 0.252 99 K C -1.621 174.927 176.600 -0.087 0.000 0.938 99 K CA -0.530 55.715 56.287 -0.070 0.000 0.796 99 K CB 1.716 34.138 32.500 -0.130 0.000 1.161 99 K HN 0.484 nan 8.250 nan 0.000 0.425 100 I N 4.785 125.288 120.570 -0.111 0.000 2.336 100 I HA 0.355 4.525 4.170 0.002 0.000 0.292 100 I C -0.501 175.545 176.117 -0.119 0.000 0.991 100 I CA -1.002 60.254 61.300 -0.074 0.000 1.227 100 I CB 1.173 39.166 38.000 -0.011 0.000 1.366 100 I HN 0.563 nan 8.210 nan 0.000 0.466 101 I N 7.535 128.046 120.570 -0.097 0.000 2.382 101 I HA 0.423 4.594 4.170 0.002 0.000 0.286 101 I C -0.460 175.620 176.117 -0.061 0.000 1.002 101 I CA -0.392 60.853 61.300 -0.093 0.000 1.135 101 I CB 1.554 39.502 38.000 -0.086 0.000 1.288 101 I HN 0.387 nan 8.210 nan 0.000 0.448 102 I N 6.364 126.903 120.570 -0.051 0.000 2.339 102 I HA 0.415 4.586 4.170 0.002 0.000 0.290 102 I C -0.039 176.063 176.117 -0.026 0.000 0.994 102 I CA -0.527 60.755 61.300 -0.030 0.000 1.191 102 I CB 1.256 39.242 38.000 -0.022 0.000 1.343 102 I HN 0.454 nan 8.210 nan 0.000 0.458 103 R N 4.103 124.594 120.500 -0.016 0.000 2.272 103 R HA 0.215 4.556 4.340 0.002 0.000 0.323 103 R C -0.844 175.452 176.300 -0.007 0.000 1.002 103 R CA -0.679 55.413 56.100 -0.013 0.000 0.900 103 R CB 0.939 31.232 30.300 -0.012 0.000 1.151 103 R HN 0.471 nan 8.270 nan 0.000 0.507 104 D N 2.394 122.789 120.400 -0.009 0.000 2.325 104 D HA -0.031 4.610 4.640 0.002 0.000 0.251 104 D C 0.562 176.860 176.300 -0.005 0.000 1.196 104 D CA 0.264 54.260 54.000 -0.006 0.000 0.866 104 D CB 1.121 41.915 40.800 -0.010 0.000 1.101 104 D HN 0.531 nan 8.370 nan 0.000 0.476 105 E N 3.322 123.521 120.200 -0.001 0.000 2.150 105 E HA -0.163 4.187 4.350 0.002 0.000 0.193 105 E C 1.522 178.121 176.600 -0.002 0.000 0.985 105 E CA 0.677 57.076 56.400 -0.001 0.000 0.814 105 E CB 0.367 30.068 29.700 0.001 0.000 0.752 105 E HN 0.436 nan 8.360 nan 0.000 0.466 106 K N 0.175 120.574 120.400 -0.002 0.000 2.021 106 K HA -0.075 4.246 4.320 0.002 0.000 0.205 106 K C 2.113 178.710 176.600 -0.005 0.000 1.047 106 K CA 1.589 57.874 56.287 -0.003 0.000 0.943 106 K CB -0.020 32.478 32.500 -0.003 0.000 0.725 106 K HN 0.064 nan 8.250 nan 0.000 0.439 107 S N -1.034 114.662 115.700 -0.006 0.000 2.528 107 S HA 0.144 4.614 4.470 0.002 0.000 0.219 107 S C 1.304 175.900 174.600 -0.007 0.000 0.985 107 S CA 0.397 58.593 58.200 -0.007 0.000 0.914 107 S CB 0.329 63.523 63.200 -0.010 0.000 0.776 107 S HN 0.578 nan 8.310 nan 0.000 0.526 108 G N 1.136 109.932 108.800 -0.006 0.000 2.168 108 G HA2 -0.140 3.821 3.960 0.002 0.000 0.257 108 G HA3 -0.140 3.821 3.960 0.002 0.000 0.257 108 G C 0.190 175.086 174.900 -0.008 0.000 0.997 108 G CA 0.052 45.148 45.100 -0.006 0.000 0.708 108 G HN 1.273 nan 8.290 nan 0.000 0.520 109 A N -0.124 122.690 122.820 -0.010 0.000 2.331 109 A HA 0.675 4.996 4.320 0.002 0.000 0.283 109 A C 0.513 178.088 177.584 -0.015 0.000 1.142 109 A CA -0.069 51.960 52.037 -0.013 0.000 0.812 109 A CB 0.730 19.721 19.000 -0.015 0.000 1.074 109 A HN 0.325 nan 8.150 nan 0.000 0.497 110 K N 2.521 122.911 120.400 -0.017 0.000 2.389 110 K HA 0.375 4.696 4.320 0.002 0.000 0.261 110 K C -0.978 175.604 176.600 -0.031 0.000 1.014 110 K CA -0.096 56.178 56.287 -0.023 0.000 0.920 110 K CB 0.905 33.393 32.500 -0.020 0.000 1.149 110 K HN 0.628 nan 8.250 nan 0.000 0.444 111 S N 2.200 117.876 115.700 -0.039 0.000 2.438 111 S HA 0.276 4.747 4.470 0.002 0.000 0.293 111 S C -0.530 174.022 174.600 -0.080 0.000 1.141 111 S CA -0.401 57.770 58.200 -0.049 0.000 1.080 111 S CB 1.399 64.572 63.200 -0.044 0.000 0.978 111 S HN 0.453 nan 8.310 nan 0.000 0.479 112 T N 3.944 118.433 114.554 -0.108 0.000 2.786 112 T HA 0.542 4.892 4.350 0.002 0.000 0.283 112 T C -0.414 174.133 174.700 -0.255 0.000 0.992 112 T CA -0.364 61.605 62.100 -0.217 0.000 0.954 112 T CB 0.406 69.111 68.868 -0.271 0.000 0.934 112 T HN 0.335 nan 8.240 nan 0.000 0.440 113 I N 3.427 123.833 120.570 -0.273 0.000 2.389 113 I HA 0.368 4.539 4.170 0.002 0.000 0.288 113 I C -0.905 175.062 176.117 -0.250 0.000 0.999 113 I CA -0.732 60.460 61.300 -0.180 0.000 1.129 113 I CB 1.003 38.967 38.000 -0.060 0.000 1.288 113 I HN 0.546 nan 8.210 nan 0.000 0.444 114 Y N 6.523 126.832 120.300 0.015 0.000 2.326 114 Y HA 0.633 5.184 4.550 0.002 0.000 0.337 114 Y C 0.056 175.968 175.900 0.019 0.000 1.023 114 Y CA -0.531 57.577 58.100 0.014 0.000 1.143 114 Y CB 0.969 39.433 38.460 0.006 0.000 1.183 114 Y HN 0.332 nan 8.280 nan 0.000 0.485 115 I N 3.749 124.422 120.570 0.171 0.000 2.465 115 I HA 0.359 4.530 4.170 0.002 0.000 0.291 115 I C -0.812 175.364 176.117 0.098 0.000 1.014 115 I CA -1.356 60.011 61.300 0.113 0.000 1.093 115 I CB 1.768 39.820 38.000 0.088 0.000 1.267 115 I HN 0.399 nan 8.210 nan 0.000 0.431 116 K N 4.726 125.170 120.400 0.073 0.000 2.401 116 K HA 0.638 4.959 4.320 0.002 0.000 0.278 116 K C -0.382 176.247 176.600 0.049 0.000 1.018 116 K CA -0.036 56.281 56.287 0.051 0.000 0.981 116 K CB 0.792 33.313 32.500 0.035 0.000 0.933 116 K HN 0.724 nan 8.250 nan 0.000 0.477 117 A N 2.473 125.319 122.820 0.043 0.000 2.540 117 A HA 0.258 4.579 4.320 0.002 0.000 0.297 117 A C -1.061 176.544 177.584 0.034 0.000 1.056 117 A CA -0.858 51.206 52.037 0.044 0.000 0.700 117 A CB 0.921 19.956 19.000 0.059 0.000 1.280 117 A HN 0.696 nan 8.150 nan 0.000 0.398 118 E N 1.747 121.967 120.200 0.033 0.000 2.373 118 E HA 0.217 4.568 4.350 0.002 0.000 0.267 118 E C -0.408 176.210 176.600 0.030 0.000 1.032 118 E CA -0.146 56.270 56.400 0.027 0.000 0.889 118 E CB 0.720 30.435 29.700 0.026 0.000 0.984 118 E HN 0.407 nan 8.360 nan 0.000 0.425 119 K N 1.422 121.835 120.400 0.021 0.000 2.138 119 K HA 0.557 4.878 4.320 0.002 0.000 0.263 119 K C 0.052 176.664 176.600 0.020 0.000 0.965 119 K CA -0.648 55.652 56.287 0.021 0.000 0.868 119 K CB 1.947 34.451 32.500 0.007 0.000 1.083 119 K HN 0.629 nan 8.250 nan 0.000 0.443 120 G N 0.462 109.276 108.800 0.025 0.000 3.022 120 G HA2 0.271 4.232 3.960 0.002 0.000 0.284 120 G HA3 0.271 4.232 3.960 0.002 0.000 0.284 120 G C -1.306 173.606 174.900 0.021 0.000 1.375 120 G CA -0.535 44.577 45.100 0.021 0.000 0.902 120 G HN 0.466 nan 8.290 nan 0.000 0.538 121 Q N -0.210 119.602 119.800 0.019 0.000 2.288 121 Q HA 0.392 4.732 4.340 0.002 0.000 0.254 121 Q C 0.099 176.113 176.000 0.023 0.000 0.932 121 Q CA -0.470 55.346 55.803 0.022 0.000 0.902 121 Q CB 1.645 30.395 28.738 0.021 0.000 1.203 121 Q HN 0.442 nan 8.270 nan 0.000 0.415 122 V N 5.521 125.454 119.914 0.032 0.000 2.493 122 V HA -0.033 4.088 4.120 0.002 0.000 0.292 122 V C 0.080 176.206 176.094 0.053 0.000 1.016 122 V CA 0.304 62.622 62.300 0.030 0.000 1.097 122 V CB 0.223 32.081 31.823 0.058 0.000 0.947 122 V HN 0.870 nan 8.190 nan 0.000 0.479 123 E N 5.330 125.559 120.200 0.049 0.000 2.351 123 E HA 0.353 4.704 4.350 0.002 0.000 0.255 123 E C -0.717 176.039 176.600 0.260 0.000 1.188 123 E CA -0.815 55.651 56.400 0.111 0.000 0.940 123 E CB 0.956 30.702 29.700 0.077 0.000 1.094 123 E HN 0.725 nan 8.360 nan 0.000 0.474 124 Q N 0.097 120.005 119.800 0.180 0.000 2.226 124 Q HA 0.386 4.727 4.340 0.002 0.000 0.256 124 Q C -1.301 174.666 176.000 -0.056 0.000 0.962 124 Q CA -0.820 55.044 55.803 0.102 0.000 0.887 124 Q CB 1.559 30.303 28.738 0.010 0.000 1.282 124 Q HN 0.465 nan 8.270 nan 0.000 0.449 125 L N 2.466 123.457 121.223 -0.387 0.000 2.255 125 L HA 0.549 4.890 4.340 0.002 0.000 0.289 125 L C -1.047 175.617 176.870 -0.343 0.000 1.046 125 L CA 0.232 54.685 54.840 -0.644 0.000 0.816 125 L CB 0.727 42.034 42.059 -1.253 0.000 1.197 125 L HN 0.732 nan 8.230 nan 0.000 0.427 126 T N 1.176 115.577 114.554 -0.254 0.000 2.861 126 T HA 0.679 5.030 4.350 0.002 0.000 0.287 126 T C -0.336 174.226 174.700 -0.231 0.000 1.003 126 T CA -0.850 61.127 62.100 -0.204 0.000 0.977 126 T CB 1.692 70.465 68.868 -0.158 0.000 0.996 126 T HN 0.596 nan 8.240 nan 0.000 0.448 127 E N 1.890 121.949 120.200 -0.236 0.000 2.235 127 E HA 0.526 4.877 4.350 0.002 0.000 0.265 127 E C -2.343 173.993 176.600 -0.440 0.000 0.940 127 E CA -2.491 53.694 56.400 -0.358 0.000 0.819 127 E CB 1.111 30.713 29.700 -0.164 0.000 1.206 127 E HN 0.519 nan 8.360 nan 0.000 0.409 128 P HA -0.003 nan 4.420 nan 0.000 0.266 128 P C -0.958 176.145 177.300 -0.328 0.000 1.195 128 P CA 0.108 62.871 63.100 -0.562 0.000 0.768 128 P CB 0.414 31.646 31.700 -0.779 0.000 0.838 129 K N 2.829 123.118 120.400 -0.185 0.000 2.231 129 K HA 0.383 4.704 4.320 0.002 0.000 0.275 129 K C -0.750 175.819 176.600 -0.051 0.000 1.105 129 K CA -0.489 55.744 56.287 -0.090 0.000 0.931 129 K CB -0.258 32.199 32.500 -0.071 0.000 1.296 129 K HN 0.322 nan 8.250 nan 0.000 0.446 130 V N 0.498 120.412 119.914 -0.001 0.000 3.049 130 V HA 0.406 4.527 4.120 0.002 0.000 0.309 130 V C -0.906 175.235 176.094 0.079 0.000 1.148 130 V CA -1.365 60.963 62.300 0.047 0.000 0.990 130 V CB 1.962 33.839 31.823 0.091 0.000 1.039 130 V HN 0.662 nan 8.190 nan 0.000 0.430 131 N N 2.351 121.089 118.700 0.062 0.000 2.437 131 N HA 0.636 5.377 4.740 0.002 0.000 0.259 131 N C -1.061 174.484 175.510 0.057 0.000 0.983 131 N CA -0.523 52.558 53.050 0.052 0.000 0.937 131 N CB 1.466 39.970 38.487 0.027 0.000 1.122 131 N HN 0.629 nan 8.380 nan 0.000 0.499 132 L N 2.306 123.562 121.223 0.055 0.000 2.270 132 L HA 0.349 4.690 4.340 0.002 0.000 0.286 132 L C 1.293 178.131 176.870 -0.053 0.000 1.059 132 L CA -0.463 54.391 54.840 0.023 0.000 0.839 132 L CB 0.995 43.079 42.059 0.041 0.000 1.221 132 L HN 0.675 nan 8.230 nan 0.000 0.431 133 A N 3.647 126.424 122.820 -0.071 0.000 2.178 133 A HA 0.071 4.392 4.320 0.002 0.000 0.218 133 A C 0.799 178.287 177.584 -0.160 0.000 1.157 133 A CA 0.778 52.761 52.037 -0.091 0.000 0.689 133 A CB -0.080 18.881 19.000 -0.065 0.000 0.787 133 A HN 0.420 nan 8.150 nan 0.000 0.465 134 V N 0.315 120.050 119.914 -0.299 0.000 2.735 134 V HA 0.418 4.539 4.120 0.002 0.000 0.310 134 V C -0.462 175.457 176.094 -0.291 0.000 1.061 134 V CA -0.995 61.071 62.300 -0.391 0.000 0.913 134 V CB 1.817 33.126 31.823 -0.856 0.000 1.005 134 V HN 0.445 nan 8.190 nan 0.000 0.428 135 N N 2.799 121.441 118.700 -0.097 0.000 2.287 135 N HA 0.735 5.476 4.740 0.002 0.000 0.289 135 N C -1.850 173.754 175.510 0.158 0.000 1.066 135 N CA -0.266 52.760 53.050 -0.041 0.000 0.841 135 N CB 3.060 41.531 38.487 -0.027 0.000 1.599 135 N HN 0.667 nan 8.380 nan 0.000 0.476 136 F N -1.065 118.896 119.950 0.017 0.000 2.678 136 F HA 0.513 5.041 4.527 0.001 0.000 0.308 136 F C -1.402 174.420 175.800 0.037 0.000 1.118 136 F CA -0.678 57.345 58.000 0.037 0.000 0.959 136 F CB 1.210 40.251 39.000 0.068 0.000 1.305 136 F HN 0.035 nan 8.300 nan 0.000 0.443 137 T N 1.717 116.426 114.554 0.258 0.000 2.807 137 T HA 0.674 5.025 4.350 0.002 0.000 0.279 137 T C -0.531 174.301 174.700 0.221 0.000 0.993 137 T CA -0.437 61.752 62.100 0.147 0.000 0.970 137 T CB 1.800 70.713 68.868 0.075 0.000 0.950 137 T HN 1.019 nan 8.240 nan 0.000 0.441 138 T N 1.232 115.896 114.554 0.184 0.000 2.587 138 T HA 0.604 4.955 4.350 0.002 0.000 0.282 138 T C -1.756 173.004 174.700 0.100 0.000 1.018 138 T CA -0.602 61.597 62.100 0.166 0.000 1.120 138 T CB 1.227 70.240 68.868 0.242 0.000 1.538 138 T HN 0.733 nan 8.240 nan 0.000 0.480 139 D N -0.515 119.938 120.400 0.089 0.000 2.450 139 D HA 0.359 5.000 4.640 0.002 0.000 0.238 139 D C 1.022 177.354 176.300 0.054 0.000 1.020 139 D CA -0.640 53.396 54.000 0.060 0.000 1.010 139 D CB 0.636 41.465 40.800 0.048 0.000 1.342 139 D HN 0.520 nan 8.370 nan 0.000 0.530 140 E N 0.601 120.823 120.200 0.036 0.000 2.114 140 E HA -0.324 4.027 4.350 0.002 0.000 0.199 140 E C 1.504 178.109 176.600 0.009 0.000 1.008 140 E CA 2.117 58.526 56.400 0.015 0.000 0.810 140 E CB -0.353 29.360 29.700 0.020 0.000 0.739 140 E HN 0.419 nan 8.360 nan 0.000 0.456 141 S N -0.168 115.544 115.700 0.020 0.000 2.368 141 S HA -0.105 4.366 4.470 0.002 0.000 0.225 141 S C 2.223 176.843 174.600 0.035 0.000 1.030 141 S CA 1.489 59.700 58.200 0.018 0.000 0.999 141 S CB -0.344 62.868 63.200 0.020 0.000 0.844 141 S HN 0.206 nan 8.310 nan 0.000 0.459 142 V N 2.049 121.998 119.914 0.057 0.000 2.343 142 V HA -0.104 4.017 4.120 0.002 0.000 0.247 142 V C 2.515 178.675 176.094 0.110 0.000 1.051 142 V CA 1.866 64.216 62.300 0.084 0.000 1.036 142 V CB -0.729 31.156 31.823 0.103 0.000 0.654 142 V HN 0.503 nan 8.190 nan 0.000 0.451 143 L N 0.021 121.309 121.223 0.107 0.000 2.141 143 L HA -0.136 4.205 4.340 0.002 0.000 0.209 143 L C 2.343 179.243 176.870 0.050 0.000 1.094 143 L CA 1.357 56.275 54.840 0.130 0.000 0.763 143 L CB -0.651 41.431 42.059 0.039 0.000 0.908 143 L HN 0.412 nan 8.230 nan 0.000 0.437 144 N N -0.449 118.246 118.700 -0.009 0.000 2.354 144 N HA -0.081 4.660 4.740 0.002 0.000 0.179 144 N C 1.869 177.379 175.510 -0.002 0.000 1.021 144 N CA 0.860 53.886 53.050 -0.042 0.000 0.887 144 N CB 0.237 38.689 38.487 -0.057 0.000 0.974 144 N HN 0.131 nan 8.380 nan 0.000 0.437 145 V N 2.003 121.935 119.914 0.030 0.000 2.270 145 V HA -0.181 3.940 4.120 0.002 0.000 0.245 145 V C 2.347 178.465 176.094 0.040 0.000 1.043 145 V CA 1.213 63.533 62.300 0.034 0.000 1.014 145 V CB -0.352 31.504 31.823 0.054 0.000 0.645 145 V HN 0.175 nan 8.190 nan 0.000 0.447 146 I N 0.511 121.143 120.570 0.103 0.000 2.118 146 I HA -0.305 3.866 4.170 0.002 0.000 0.241 146 I C 2.696 178.867 176.117 0.090 0.000 1.070 146 I CA 1.740 63.117 61.300 0.129 0.000 1.327 146 I CB -0.646 37.490 38.000 0.227 0.000 1.034 146 I HN 0.306 nan 8.210 nan 0.000 0.405 147 A N 0.614 123.562 122.820 0.212 0.000 1.908 147 A HA -0.210 4.111 4.320 0.002 0.000 0.218 147 A C 2.512 180.103 177.584 0.011 0.000 1.181 147 A CA 2.098 54.249 52.037 0.190 0.000 0.627 147 A CB -0.907 18.109 19.000 0.027 0.000 0.818 147 A HN 0.468 nan 8.150 nan 0.000 0.445 148 A N -0.313 122.485 122.820 -0.037 0.000 1.930 148 A HA -0.119 4.202 4.320 0.002 0.000 0.217 148 A C 1.759 179.259 177.584 -0.139 0.000 1.175 148 A CA 1.760 53.754 52.037 -0.071 0.000 0.627 148 A CB -0.495 18.473 19.000 -0.054 0.000 0.815 148 A HN 0.463 nan 8.150 nan 0.000 0.443 149 D N -0.052 120.210 120.400 -0.229 0.000 2.084 149 D HA -0.139 4.502 4.640 0.002 0.000 0.194 149 D C 2.303 178.253 176.300 -0.584 0.000 0.990 149 D CA 2.147 55.856 54.000 -0.485 0.000 0.826 149 D CB -0.672 39.620 40.800 -0.847 0.000 0.971 149 D HN 0.438 nan 8.370 nan 0.000 0.453 150 V N -0.063 119.551 119.914 -0.500 0.000 2.427 150 V HA -0.171 3.950 4.120 0.002 0.000 0.248 150 V C 2.317 178.320 176.094 -0.151 0.000 1.051 150 V CA 2.291 64.401 62.300 -0.317 0.000 1.048 150 V CB -1.540 30.184 31.823 -0.164 0.000 0.666 150 V HN 0.206 nan 8.190 nan 0.000 0.456 151 T N -0.701 113.791 114.554 -0.103 0.000 2.915 151 T HA -0.123 4.228 4.350 0.002 0.000 0.269 151 T C 1.881 176.544 174.700 -0.063 0.000 1.071 151 T CA 1.649 63.716 62.100 -0.055 0.000 1.132 151 T CB -0.541 68.307 68.868 -0.033 0.000 0.878 151 T HN 0.468 nan 8.240 nan 0.000 0.479 152 L N 1.192 122.360 121.223 -0.092 0.000 2.093 152 L HA 0.119 4.460 4.340 0.002 0.000 0.208 152 L C 2.391 179.227 176.870 -0.057 0.000 1.085 152 L CA 1.379 56.176 54.840 -0.072 0.000 0.755 152 L CB -0.506 41.503 42.059 -0.084 0.000 0.904 152 L HN 0.169 nan 8.230 nan 0.000 0.435 153 V N -0.860 119.010 119.914 -0.074 0.000 2.725 153 V HA 0.401 4.521 4.120 0.002 0.000 0.247 153 V C 1.200 177.283 176.094 -0.018 0.000 1.058 153 V CA 0.785 63.065 62.300 -0.034 0.000 1.080 153 V CB -0.248 31.566 31.823 -0.015 0.000 0.713 153 V HN 0.604 nan 8.190 nan 0.000 0.465 154 G N 0.220 109.004 108.800 -0.027 0.000 2.554 154 G HA2 0.454 4.415 3.960 0.002 0.000 0.306 154 G HA3 0.454 4.415 3.960 0.002 0.000 0.306 154 G C -0.444 174.449 174.900 -0.012 0.000 1.320 154 G CA 0.323 45.415 45.100 -0.014 0.000 0.800 154 G HN 0.210 nan 8.290 nan 0.000 0.481 155 E N -0.895 119.302 120.200 -0.005 0.000 2.498 155 E HA 0.278 4.629 4.350 0.002 0.000 0.203 155 E C 0.445 177.050 176.600 0.009 0.000 1.013 155 E CA 0.120 56.522 56.400 0.004 0.000 0.927 155 E CB 0.963 30.666 29.700 0.006 0.000 1.012 155 E HN 0.457 nan 8.360 nan 0.000 0.482 156 E N 0.898 121.097 120.200 -0.001 0.000 2.248 156 E HA 0.346 4.697 4.350 0.002 0.000 0.267 156 E C -1.308 175.280 176.600 -0.020 0.000 0.877 156 E CA -0.934 55.463 56.400 -0.006 0.000 0.759 156 E CB 1.327 31.016 29.700 -0.018 0.000 1.182 156 E HN 0.233 nan 8.360 nan 0.000 0.418 157 M N 4.334 123.919 119.600 -0.025 0.000 2.227 157 M HA 0.501 4.982 4.480 0.002 0.000 0.335 157 M C -1.388 174.859 176.300 -0.088 0.000 1.053 157 M CA -0.627 54.634 55.300 -0.065 0.000 0.973 157 M CB 1.101 33.624 32.600 -0.128 0.000 1.623 157 M HN 0.401 nan 8.290 nan 0.000 0.434 158 R N 4.487 124.922 120.500 -0.108 0.000 2.295 158 R HA 0.612 4.953 4.340 0.002 0.000 0.324 158 R C -1.050 175.147 176.300 -0.172 0.000 0.968 158 R CA -0.236 55.779 56.100 -0.141 0.000 0.837 158 R CB 1.747 31.979 30.300 -0.113 0.000 1.133 158 R HN 0.821 nan 8.270 nan 0.000 0.450 159 I N 2.235 122.668 120.570 -0.228 0.000 2.404 159 I HA 0.544 4.715 4.170 0.002 0.000 0.293 159 I C -0.757 175.213 176.117 -0.245 0.000 0.992 159 I CA 0.003 61.114 61.300 -0.315 0.000 1.149 159 I CB 1.180 38.857 38.000 -0.539 0.000 1.315 159 I HN 0.819 nan 8.210 nan 0.000 0.446 160 S N 3.376 119.032 115.700 -0.074 0.000 2.638 160 S HA 0.650 5.121 4.470 0.002 0.000 0.274 160 S C -0.662 174.063 174.600 0.208 0.000 1.157 160 S CA -0.589 57.681 58.200 0.116 0.000 0.826 160 S CB 1.673 64.903 63.200 0.050 0.000 1.139 160 S HN 0.674 nan 8.310 nan 0.000 0.474 161 T N -1.271 113.418 114.554 0.224 0.000 2.795 161 T HA 0.654 5.005 4.350 0.002 0.000 0.282 161 T C -0.562 174.209 174.700 0.117 0.000 0.980 161 T CA -0.557 61.645 62.100 0.171 0.000 1.012 161 T CB 1.235 70.186 68.868 0.138 0.000 0.936 161 T HN 0.782 nan 8.240 nan 0.000 0.457 162 E N 3.003 123.272 120.200 0.114 0.000 3.132 162 E HA 0.150 4.500 4.350 0.002 0.000 0.241 162 E C -0.662 175.981 176.600 0.072 0.000 1.196 162 E CA -0.517 55.945 56.400 0.104 0.000 0.869 162 E CB 0.175 29.976 29.700 0.168 0.000 1.387 162 E HN 0.932 nan 8.360 nan 0.000 0.393 163 E N 2.694 122.923 120.200 0.049 0.000 2.966 163 E HA -0.265 4.086 4.350 0.002 0.000 0.153 163 E C -0.707 175.906 176.600 0.021 0.000 1.949 163 E CA 0.782 57.198 56.400 0.027 0.000 0.672 163 E CB -1.112 28.595 29.700 0.012 0.000 1.072 163 E HN 0.648 nan 8.360 nan 0.000 0.344 164 D N 0.087 120.502 120.400 0.025 0.000 3.059 164 D HA -0.180 4.461 4.640 0.002 0.000 0.213 164 D C -0.431 175.883 176.300 0.023 0.000 1.144 164 D CA 2.038 56.049 54.000 0.019 0.000 0.975 164 D CB -0.506 40.297 40.800 0.006 0.000 1.125 164 D HN 0.680 nan 8.370 nan 0.000 0.412 165 K N -0.441 119.987 120.400 0.047 0.000 2.375 165 K HA 0.627 4.948 4.320 0.002 0.000 0.249 165 K C -0.332 176.320 176.600 0.086 0.000 0.942 165 K CA -0.876 55.456 56.287 0.074 0.000 0.806 165 K CB 1.976 34.559 32.500 0.138 0.000 1.227 165 K HN -0.156 nan 8.250 nan 0.000 0.430 166 I N 2.410 122.994 120.570 0.023 0.000 2.331 166 I HA 0.195 4.366 4.170 0.002 0.000 0.292 166 I C -0.213 175.873 176.117 -0.050 0.000 0.998 166 I CA -0.068 61.224 61.300 -0.012 0.000 1.267 166 I CB 1.095 38.968 38.000 -0.212 0.000 1.386 166 I HN 0.346 nan 8.210 nan 0.000 0.476 167 K N 7.360 127.713 120.400 -0.078 0.000 2.244 167 K HA 0.678 4.999 4.320 0.002 0.000 0.260 167 K C -1.315 175.105 176.600 -0.300 0.000 0.951 167 K CA -0.499 55.601 56.287 -0.312 0.000 0.826 167 K CB 1.080 33.438 32.500 -0.237 0.000 1.108 167 K HN 0.533 nan 8.250 nan 0.000 0.433 168 I N 3.334 123.667 120.570 -0.396 0.000 2.436 168 I HA 0.298 4.469 4.170 0.002 0.000 0.289 168 I C -0.576 175.384 176.117 -0.261 0.000 1.010 168 I CA -0.676 60.467 61.300 -0.261 0.000 1.098 168 I CB 2.072 39.975 38.000 -0.162 0.000 1.266 168 I HN 0.628 nan 8.210 nan 0.000 0.434 169 E N 4.252 124.362 120.200 -0.151 0.000 2.312 169 E HA 0.870 5.220 4.350 0.002 0.000 0.267 169 E C -1.148 175.459 176.600 0.012 0.000 0.894 169 E CA -0.877 55.467 56.400 -0.092 0.000 0.773 169 E CB 2.929 32.562 29.700 -0.112 0.000 1.241 169 E HN 0.686 nan 8.360 nan 0.000 0.432 170 A N 0.885 123.750 122.820 0.074 0.000 2.609 170 A HA 0.888 5.208 4.320 0.002 0.000 0.291 170 A C -0.663 176.951 177.584 0.051 0.000 1.096 170 A CA -0.151 51.922 52.037 0.061 0.000 0.684 170 A CB 1.751 20.793 19.000 0.071 0.000 1.282 170 A HN 0.904 nan 8.150 nan 0.000 0.412 171 G N -0.190 108.623 108.800 0.022 0.000 2.907 171 G HA2 0.266 4.226 3.960 0.002 0.000 0.686 171 G HA3 0.266 4.226 3.960 0.002 0.000 0.686 171 G C -0.651 174.252 174.900 0.005 0.000 1.115 171 G CA 0.149 45.258 45.100 0.016 0.000 0.760 171 G HN 1.010 nan 8.290 nan 0.000 0.620 172 E N 0.631 120.832 120.200 0.001 0.000 2.758 172 E HA 0.348 4.699 4.350 0.002 0.000 0.215 172 E C 0.829 177.429 176.600 -0.001 0.000 0.985 172 E CA 0.685 57.083 56.400 -0.003 0.000 1.102 172 E CB 0.849 30.546 29.700 -0.005 0.000 1.042 172 E HN 0.756 nan 8.360 nan 0.000 0.480 173 E N -1.728 118.473 120.200 0.002 0.000 4.380 173 E HA 0.407 4.758 4.350 0.002 0.000 0.137 173 E C 1.450 178.053 176.600 0.005 0.000 1.142 173 E CA -0.173 56.228 56.400 0.002 0.000 0.794 173 E CB -0.835 28.866 29.700 0.002 0.000 1.904 173 E HN -0.067 nan 8.360 nan 0.000 0.423 174 G N 0.237 109.041 108.800 0.006 0.000 2.396 174 G HA2 -0.047 3.914 3.960 0.002 0.000 0.214 174 G HA3 -0.047 3.914 3.960 0.002 0.000 0.214 174 G C 0.060 174.967 174.900 0.012 0.000 1.166 174 G CA 0.208 45.313 45.100 0.008 0.000 0.793 174 G HN 0.074 nan 8.290 nan 0.000 0.533 175 K N 1.459 121.868 120.400 0.014 0.000 2.312 175 K HA 0.415 4.736 4.320 0.002 0.000 0.287 175 K C -0.241 176.379 176.600 0.032 0.000 1.062 175 K CA -0.166 56.134 56.287 0.022 0.000 0.934 175 K CB 0.997 33.508 32.500 0.019 0.000 1.027 175 K HN 0.031 nan 8.250 nan 0.000 0.478 176 R N 2.025 122.552 120.500 0.045 0.000 2.892 176 R HA 0.413 4.754 4.340 0.002 0.000 0.265 176 R C -1.221 175.151 176.300 0.120 0.000 1.025 176 R CA -0.997 55.138 56.100 0.058 0.000 0.982 176 R CB 1.264 31.579 30.300 0.024 0.000 1.185 176 R HN 0.588 nan 8.270 nan 0.000 0.484 177 Y N -0.135 120.139 120.300 -0.043 0.000 2.421 177 Y HA 0.510 5.061 4.550 0.001 0.000 0.339 177 Y C -1.540 174.306 175.900 -0.090 0.000 0.996 177 Y CA -0.689 57.379 58.100 -0.054 0.000 1.046 177 Y CB 1.721 40.149 38.460 -0.053 0.000 1.226 177 Y HN 0.247 nan 8.280 nan 0.000 0.445 178 V N 4.935 124.397 119.914 -0.753 0.000 2.623 178 V HA 0.931 5.052 4.120 0.002 0.000 0.304 178 V C -0.714 174.809 176.094 -0.952 0.000 1.054 178 V CA -0.465 61.398 62.300 -0.730 0.000 0.882 178 V CB 1.277 32.866 31.823 -0.390 0.000 1.002 178 V HN 0.991 nan 8.190 nan 0.000 0.424 179 A N 3.974 126.251 122.820 -0.905 0.000 2.435 179 A HA 0.978 5.299 4.320 0.002 0.000 0.304 179 A C -1.531 175.672 177.584 -0.635 0.000 1.064 179 A CA -0.428 51.256 52.037 -0.588 0.000 0.727 179 A CB 1.467 20.261 19.000 -0.345 0.000 1.284 179 A HN 0.619 nan 8.150 nan 0.000 0.415 180 F N 0.875 120.742 119.950 -0.138 0.000 2.493 180 F HA 0.601 5.129 4.527 0.002 0.000 0.329 180 F C -0.284 175.453 175.800 -0.106 0.000 1.126 180 F CA -0.378 57.554 58.000 -0.113 0.000 0.937 180 F CB 2.022 40.966 39.000 -0.093 0.000 1.146 180 F HN 0.353 nan 8.300 nan 0.000 0.442 181 L N 5.614 126.849 121.223 0.020 0.000 2.341 181 L HA 0.737 5.078 4.340 0.002 0.000 0.278 181 L C -0.282 176.554 176.870 -0.057 0.000 1.005 181 L CA -0.651 54.148 54.840 -0.069 0.000 0.818 181 L CB 1.666 43.577 42.059 -0.247 0.000 1.259 181 L HN 0.675 nan 8.230 nan 0.000 0.418 182 M N 0.587 120.168 119.600 -0.031 0.000 2.664 182 M HA 0.559 5.040 4.480 0.002 0.000 0.279 182 M C -0.914 175.379 176.300 -0.010 0.000 1.275 182 M CA -1.178 54.110 55.300 -0.021 0.000 0.829 182 M CB 2.036 34.633 32.600 -0.005 0.000 1.727 182 M HN 0.256 nan 8.290 nan 0.000 0.459 183 K N 1.626 122.027 120.400 0.001 0.000 2.473 183 K HA -0.026 4.295 4.320 0.002 0.000 0.277 183 K C -0.285 176.323 176.600 0.013 0.000 1.052 183 K CA 1.576 57.872 56.287 0.015 0.000 1.114 183 K CB -0.266 32.244 32.500 0.017 0.000 0.869 183 K HN 0.768 nan 8.250 nan 0.000 0.481 184 D N 1.910 122.322 120.400 0.020 0.000 2.978 184 D HA -0.220 4.421 4.640 0.002 0.000 0.205 184 D C -0.538 175.771 176.300 0.015 0.000 1.093 184 D CA 1.518 55.529 54.000 0.018 0.000 1.006 184 D CB -0.609 40.199 40.800 0.013 0.000 1.116 184 D HN 0.660 nan 8.370 nan 0.000 0.419 185 K N 0.068 120.476 120.400 0.013 0.000 3.157 185 K HA 0.230 4.551 4.320 0.002 0.000 0.173 185 K C -2.558 174.049 176.600 0.011 0.000 1.127 185 K CA -0.724 55.571 56.287 0.012 0.000 0.849 185 K CB 1.347 33.851 32.500 0.007 0.000 1.038 185 K HN -0.166 nan 8.250 nan 0.000 0.603 186 P HA 0.126 nan 4.420 nan 0.000 0.280 186 P C -0.411 176.913 177.300 0.040 0.000 1.431 186 P CA -0.347 62.770 63.100 0.029 0.000 1.058 186 P CB 0.272 31.995 31.700 0.039 0.000 1.521 187 L N 1.014 122.255 121.223 0.031 0.000 2.499 187 L HA 0.073 4.414 4.340 0.002 0.000 0.273 187 L C 1.828 178.740 176.870 0.069 0.000 1.195 187 L CA 0.840 55.719 54.840 0.064 0.000 0.882 187 L CB -0.161 41.924 42.059 0.042 0.000 1.133 187 L HN -0.083 nan 8.230 nan 0.000 0.483 188 K N 1.582 122.034 120.400 0.088 0.000 2.103 188 K HA 0.008 4.328 4.320 0.002 0.000 0.204 188 K C 0.061 176.701 176.600 0.067 0.000 1.052 188 K CA 0.893 57.221 56.287 0.068 0.000 0.945 188 K CB 0.270 32.809 32.500 0.066 0.000 0.722 188 K HN 0.509 nan 8.250 nan 0.000 0.443 189 E N -0.097 120.159 120.200 0.094 0.000 2.390 189 E HA 0.370 4.720 4.350 0.002 0.000 0.277 189 E C -1.707 174.970 176.600 0.128 0.000 0.939 189 E CA -0.807 55.645 56.400 0.087 0.000 0.769 189 E CB 2.228 31.970 29.700 0.070 0.000 1.251 189 E HN -0.099 nan 8.360 nan 0.000 0.450 190 L N 0.392 121.675 121.223 0.101 0.000 2.526 190 L HA 0.551 4.892 4.340 0.002 0.000 0.263 190 L C -1.609 175.306 176.870 0.076 0.000 0.943 190 L CA -0.082 54.830 54.840 0.120 0.000 0.859 190 L CB 2.210 44.321 42.059 0.086 0.000 1.313 190 L HN 0.378 nan 8.230 nan 0.000 0.406 191 S N 5.758 121.503 115.700 0.074 0.000 2.789 191 S HA 0.675 5.146 4.470 0.002 0.000 0.286 191 S C -0.902 173.705 174.600 0.012 0.000 1.153 191 S CA -0.410 57.809 58.200 0.032 0.000 1.084 191 S CB 0.389 63.598 63.200 0.016 0.000 1.036 191 S HN 0.533 nan 8.310 nan 0.000 0.484 192 I N 4.563 125.137 120.570 0.007 0.000 2.347 192 I HA 0.243 4.414 4.170 0.002 0.000 0.283 192 I C 1.079 177.186 176.117 -0.016 0.000 1.058 192 I CA -0.488 60.805 61.300 -0.011 0.000 1.202 192 I CB 1.007 39.013 38.000 0.010 0.000 1.386 192 I HN 0.653 nan 8.210 nan 0.000 0.475 193 D N 3.834 124.214 120.400 -0.033 0.000 2.077 193 D HA -0.064 4.577 4.640 0.002 0.000 0.197 193 D C 0.692 176.982 176.300 -0.016 0.000 0.983 193 D CA 1.581 55.567 54.000 -0.024 0.000 0.841 193 D CB 0.611 41.392 40.800 -0.032 0.000 0.992 193 D HN 0.558 nan 8.370 nan 0.000 0.450 194 T N -2.161 112.380 114.554 -0.021 0.000 2.906 194 T HA 0.333 4.684 4.350 0.002 0.000 0.295 194 T C -0.184 174.515 174.700 -0.001 0.000 1.061 194 T CA -0.820 61.276 62.100 -0.006 0.000 1.000 194 T CB 2.097 70.964 68.868 -0.001 0.000 1.103 194 T HN -0.010 nan 8.240 nan 0.000 0.486 195 S N 0.998 116.708 115.700 0.017 0.000 2.593 195 S HA 0.423 4.894 4.470 0.002 0.000 0.300 195 S C 0.156 174.787 174.600 0.052 0.000 1.267 195 S CA 0.086 58.308 58.200 0.038 0.000 1.065 195 S CB -1.106 62.117 63.200 0.040 0.000 0.807 195 S HN 1.520 nan 8.310 nan 0.000 0.499 196 A N 3.543 126.419 122.820 0.094 0.000 2.572 196 A HA 0.786 5.107 4.320 0.002 0.000 0.295 196 A C -0.429 177.331 177.584 0.293 0.000 1.072 196 A CA -0.422 51.708 52.037 0.155 0.000 0.691 196 A CB 1.979 21.033 19.000 0.090 0.000 1.291 196 A HN 1.364 nan 8.150 nan 0.000 0.404 197 S N 0.333 116.185 115.700 0.254 0.000 2.543 197 S HA 0.819 5.290 4.470 0.002 0.000 0.271 197 S C -1.017 173.632 174.600 0.082 0.000 1.148 197 S CA 0.065 58.363 58.200 0.164 0.000 0.914 197 S CB 1.609 64.853 63.200 0.074 0.000 1.096 197 S HN 1.777 nan 8.310 nan 0.000 0.471 198 S N 1.563 117.229 115.700 -0.057 0.000 2.565 198 S HA 0.808 5.279 4.470 0.002 0.000 0.269 198 S C -1.649 172.678 174.600 -0.455 0.000 1.153 198 S CA -0.527 57.528 58.200 -0.242 0.000 0.835 198 S CB 1.753 64.831 63.200 -0.203 0.000 1.122 198 S HN 1.018 nan 8.310 nan 0.000 0.462 199 S N 1.679 117.012 115.700 -0.611 0.000 2.526 199 S HA 0.843 5.314 4.470 0.002 0.000 0.293 199 S C -1.711 172.446 174.600 -0.738 0.000 1.092 199 S CA -0.639 57.244 58.200 -0.528 0.000 0.980 199 S CB 1.012 64.064 63.200 -0.246 0.000 1.048 199 S HN 0.617 nan 8.310 nan 0.000 0.483 200 Y N -0.065 120.194 120.300 -0.067 0.000 2.609 200 Y HA 0.616 5.167 4.550 0.002 0.000 0.342 200 Y C 0.540 176.431 175.900 -0.016 0.000 1.058 200 Y CA -1.170 56.914 58.100 -0.027 0.000 1.055 200 Y CB 1.471 39.915 38.460 -0.026 0.000 1.292 200 Y HN 0.679 nan 8.280 nan 0.000 0.476 201 S N 0.836 116.653 115.700 0.194 0.000 2.516 201 S HA 0.276 4.747 4.470 0.002 0.000 0.282 201 S C 0.992 175.671 174.600 0.132 0.000 1.286 201 S CA 0.130 58.403 58.200 0.122 0.000 1.066 201 S CB 0.615 63.881 63.200 0.109 0.000 0.884 201 S HN 0.864 nan 8.310 nan 0.000 0.491 202 A N 4.713 127.585 122.820 0.086 0.000 1.898 202 A HA -0.038 4.282 4.320 0.002 0.000 0.216 202 A C 2.120 179.767 177.584 0.105 0.000 1.181 202 A CA 1.324 53.417 52.037 0.093 0.000 0.620 202 A CB -0.746 18.276 19.000 0.036 0.000 0.819 202 A HN 0.948 nan 8.150 nan 0.000 0.442 203 E N -0.803 119.435 120.200 0.063 0.000 2.085 203 E HA -0.191 4.160 4.350 0.002 0.000 0.194 203 E C 1.938 178.558 176.600 0.033 0.000 0.994 203 E CA 1.391 57.813 56.400 0.036 0.000 0.801 203 E CB -0.159 29.556 29.700 0.025 0.000 0.743 203 E HN 0.469 nan 8.360 nan 0.000 0.453 204 M N -0.347 119.291 119.600 0.064 0.000 2.175 204 M HA -0.109 4.372 4.480 0.002 0.000 0.264 204 M C 2.182 178.494 176.300 0.020 0.000 1.063 204 M CA 0.940 56.271 55.300 0.052 0.000 1.119 204 M CB -1.129 31.528 32.600 0.094 0.000 1.377 204 M HN 0.113 nan 8.290 nan 0.000 0.415 205 F N 1.434 121.340 119.950 -0.074 0.000 2.171 205 F HA -0.195 4.333 4.527 0.001 0.000 0.300 205 F C 2.422 178.128 175.800 -0.158 0.000 1.090 205 F CA 1.716 59.639 58.000 -0.128 0.000 1.293 205 F CB -0.253 38.691 39.000 -0.094 0.000 1.013 205 F HN 0.083 nan 8.300 nan 0.000 0.486 206 K N -0.020 120.310 120.400 -0.118 0.000 2.097 206 K HA -0.164 4.156 4.320 0.002 0.000 0.205 206 K C 1.606 178.042 176.600 -0.274 0.000 1.050 206 K CA 1.743 57.905 56.287 -0.208 0.000 0.938 206 K CB -0.241 32.219 32.500 -0.068 0.000 0.718 206 K HN 0.200 nan 8.250 nan 0.000 0.442 207 D N 0.344 120.614 120.400 -0.217 0.000 2.183 207 D HA -0.086 4.555 4.640 0.002 0.000 0.203 207 D C 1.687 177.736 176.300 -0.418 0.000 0.969 207 D CA 1.073 54.943 54.000 -0.217 0.000 0.842 207 D CB -0.077 40.660 40.800 -0.104 0.000 0.957 207 D HN 0.300 nan 8.370 nan 0.000 0.484 208 A N 0.726 123.171 122.820 -0.624 0.000 1.873 208 A HA -0.127 4.194 4.320 0.002 0.000 0.215 208 A C 2.382 179.232 177.584 -1.223 0.000 1.186 208 A CA 1.972 53.205 52.037 -1.339 0.000 0.616 208 A CB -0.815 17.596 19.000 -0.982 0.000 0.823 208 A HN 0.234 nan 8.150 nan 0.000 0.442 209 V N -1.629 117.782 119.914 -0.838 0.000 3.041 209 V HA -0.038 4.083 4.120 0.002 0.000 0.260 209 V C 2.006 177.877 176.094 -0.372 0.000 1.105 209 V CA 2.234 64.168 62.300 -0.610 0.000 1.125 209 V CB -0.734 30.666 31.823 -0.706 0.000 0.730 209 V HN 0.550 nan 8.190 nan 0.000 0.479 210 K N 1.163 121.357 120.400 -0.344 0.000 2.211 210 K HA -0.017 4.304 4.320 0.002 0.000 0.203 210 K C 2.015 178.523 176.600 -0.153 0.000 1.050 210 K CA 1.501 57.663 56.287 -0.208 0.000 0.945 210 K CB -0.612 31.780 32.500 -0.179 0.000 0.732 210 K HN 0.591 nan 8.250 nan 0.000 0.451 211 G N 0.763 109.472 108.800 -0.152 0.000 2.511 211 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 211 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 211 G C 1.297 176.229 174.900 0.053 0.000 1.133 211 G CA 0.137 45.228 45.100 -0.016 0.000 0.792 211 G HN 0.206 nan 8.290 nan 0.000 0.539 212 L N -0.191 121.066 121.223 0.056 0.000 2.552 212 L HA 0.118 4.459 4.340 0.002 0.000 0.227 212 L C 2.779 179.691 176.870 0.071 0.000 1.146 212 L CA 0.062 55.025 54.840 0.205 0.000 0.858 212 L CB -0.241 41.873 42.059 0.090 0.000 0.969 212 L HN 0.122 nan 8.230 nan 0.000 0.451 213 R N 0.616 121.085 120.500 -0.052 0.000 2.159 213 R HA -0.119 4.221 4.340 0.002 0.000 0.237 213 R C 2.218 178.429 176.300 -0.149 0.000 1.131 213 R CA 1.253 57.302 56.100 -0.084 0.000 0.982 213 R CB -0.490 29.757 30.300 -0.089 0.000 0.868 213 R HN 0.423 nan 8.270 nan 0.000 0.453 214 G N -0.340 108.271 108.800 -0.315 0.000 2.813 214 G HA2 -0.019 3.942 3.960 0.002 0.000 0.209 214 G HA3 -0.019 3.942 3.960 0.002 0.000 0.209 214 G C 0.019 174.540 174.900 -0.633 0.000 1.150 214 G CA -0.171 44.628 45.100 -0.501 0.000 0.785 214 G HN 0.060 nan 8.290 nan 0.000 0.535 215 F N 0.699 120.581 119.950 -0.113 0.000 2.444 215 F HA 0.338 4.865 4.527 0.001 0.000 0.342 215 F C 1.312 177.071 175.800 -0.069 0.000 1.121 215 F CA -0.851 57.082 58.000 -0.111 0.000 0.997 215 F CB 2.313 41.226 39.000 -0.145 0.000 1.130 215 F HN 0.017 nan 8.300 nan 0.000 0.454 216 S N 1.236 117.006 115.700 0.116 0.000 2.517 216 S HA 0.360 4.831 4.470 0.002 0.000 0.214 216 S C 0.903 175.538 174.600 0.059 0.000 0.991 216 S CA -0.040 58.197 58.200 0.063 0.000 0.906 216 S CB -0.054 63.168 63.200 0.037 0.000 0.789 216 S HN 0.614 nan 8.310 nan 0.000 0.513 217 A N 2.930 125.790 122.820 0.066 0.000 2.406 217 A HA 0.525 4.846 4.320 0.002 0.000 0.243 217 A C -2.420 175.172 177.584 0.014 0.000 1.082 217 A CA -1.244 50.809 52.037 0.027 0.000 0.786 217 A CB -0.780 18.219 19.000 -0.002 0.000 1.029 217 A HN 0.269 nan 8.150 nan 0.000 0.495 218 P HA 0.119 nan 4.420 nan 0.000 0.264 218 P C -0.459 176.833 177.300 -0.013 0.000 1.183 218 P CA 0.648 63.754 63.100 0.009 0.000 0.763 218 P CB 0.323 32.031 31.700 0.012 0.000 0.807 219 T N 4.227 118.779 114.554 -0.003 0.000 2.771 219 T HA 0.486 4.837 4.350 0.002 0.000 0.281 219 T C -0.003 174.666 174.700 -0.052 0.000 0.982 219 T CA -0.424 61.656 62.100 -0.033 0.000 0.978 219 T CB 0.508 69.365 68.868 -0.019 0.000 0.930 219 T HN 0.335 nan 8.240 nan 0.000 0.447 220 M N 4.290 123.834 119.600 -0.093 0.000 2.209 220 M HA 0.584 5.065 4.480 0.002 0.000 0.355 220 M C -1.504 174.643 176.300 -0.255 0.000 1.171 220 M CA -0.545 54.664 55.300 -0.151 0.000 1.069 220 M CB 0.655 33.190 32.600 -0.108 0.000 1.622 220 M HN 0.323 nan 8.290 nan 0.000 0.459 221 V N 3.928 123.569 119.914 -0.455 0.000 2.487 221 V HA 0.608 4.729 4.120 0.002 0.000 0.298 221 V C -0.741 175.058 176.094 -0.491 0.000 1.028 221 V CA -0.579 61.389 62.300 -0.553 0.000 0.860 221 V CB 1.886 33.167 31.823 -0.903 0.000 0.991 221 V HN 0.970 nan 8.190 nan 0.000 0.427 222 S N 4.940 120.484 115.700 -0.260 0.000 2.536 222 S HA 0.939 5.410 4.470 0.002 0.000 0.287 222 S C -0.812 173.824 174.600 0.060 0.000 1.101 222 S CA -0.658 57.454 58.200 -0.147 0.000 0.950 222 S CB 1.938 65.039 63.200 -0.164 0.000 1.056 222 S HN 0.773 nan 8.310 nan 0.000 0.481 223 F N -1.106 118.842 119.950 -0.003 0.000 2.745 223 F HA 0.986 5.513 4.527 0.001 0.000 0.316 223 F C -0.149 175.724 175.800 0.121 0.000 1.155 223 F CA -0.882 57.177 58.000 0.099 0.000 0.937 223 F CB 0.923 40.032 39.000 0.181 0.000 1.361 223 F HN 0.833 nan 8.300 nan 0.000 0.472 224 G N -0.118 108.878 108.800 0.328 0.000 2.766 224 G HA2 0.467 4.428 3.960 0.002 0.000 0.288 224 G HA3 0.467 4.428 3.960 0.002 0.000 0.288 224 G C -1.926 173.137 174.900 0.272 0.000 1.408 224 G CA -0.970 44.234 45.100 0.173 0.000 0.852 224 G HN 0.857 nan 8.290 nan 0.000 0.487 225 E N 1.098 121.394 120.200 0.159 0.000 2.238 225 E HA 0.123 4.474 4.350 0.002 0.000 0.264 225 E C 0.381 177.041 176.600 0.099 0.000 1.136 225 E CA 0.060 56.537 56.400 0.128 0.000 0.929 225 E CB -0.364 29.384 29.700 0.079 0.000 1.010 225 E HN 0.386 nan 8.360 nan 0.000 0.440 226 N N 3.119 121.864 118.700 0.074 0.000 2.727 226 N HA -0.224 4.517 4.740 0.002 0.000 0.249 226 N C -1.033 174.523 175.510 0.076 0.000 1.048 226 N CA 1.002 54.069 53.050 0.028 0.000 0.714 226 N CB -1.190 37.303 38.487 0.011 0.000 0.959 226 N HN 0.445 nan 8.380 nan 0.000 0.544 227 L N -0.854 120.462 121.223 0.156 0.000 2.279 227 L HA 0.641 4.981 4.340 0.002 0.000 0.262 227 L C -2.024 175.063 176.870 0.360 0.000 1.019 227 L CA -2.114 52.855 54.840 0.217 0.000 0.823 227 L CB 1.610 43.795 42.059 0.212 0.000 1.358 227 L HN -0.220 nan 8.230 nan 0.000 0.432 228 P HA 0.098 nan 4.420 nan 0.000 0.272 228 P C -1.085 176.479 177.300 0.441 0.000 1.230 228 P CA -0.236 63.164 63.100 0.501 0.000 0.788 228 P CB 0.507 32.531 31.700 0.540 0.000 0.949 229 M N 1.921 121.619 119.600 0.163 0.000 2.238 229 M HA 0.300 4.781 4.480 0.002 0.000 0.350 229 M C -0.363 175.809 176.300 -0.214 0.000 1.138 229 M CA -0.444 54.789 55.300 -0.113 0.000 1.040 229 M CB 0.809 33.034 32.600 -0.625 0.000 1.639 229 M HN 0.116 nan 8.290 nan 0.000 0.451 230 K N 6.043 126.191 120.400 -0.419 0.000 2.235 230 K HA 0.573 4.893 4.320 0.002 0.000 0.266 230 K C -1.772 174.552 176.600 -0.459 0.000 0.980 230 K CA -0.511 55.282 56.287 -0.824 0.000 0.849 230 K CB 1.065 32.777 32.500 -1.314 0.000 1.098 230 K HN 0.797 nan 8.250 nan 0.000 0.445 231 I N 3.283 123.643 120.570 -0.351 0.000 2.418 231 I HA 0.212 4.383 4.170 0.002 0.000 0.287 231 I C -0.913 175.122 176.117 -0.137 0.000 1.008 231 I CA -0.731 60.459 61.300 -0.183 0.000 1.104 231 I CB 1.799 39.750 38.000 -0.082 0.000 1.264 231 I HN 0.575 nan 8.210 nan 0.000 0.438 232 D N 5.875 126.194 120.400 -0.135 0.000 2.757 232 D HA 0.556 5.197 4.640 0.002 0.000 0.249 232 D C -1.603 174.645 176.300 -0.087 0.000 1.168 232 D CA -0.298 53.649 54.000 -0.087 0.000 0.870 232 D CB 2.657 43.413 40.800 -0.074 0.000 1.411 232 D HN 0.229 nan 8.370 nan 0.000 0.525 233 V N 3.234 123.061 119.914 -0.146 0.000 2.760 233 V HA 0.430 4.551 4.120 0.002 0.000 0.309 233 V C -1.013 174.799 176.094 -0.469 0.000 1.077 233 V CA -0.716 61.424 62.300 -0.267 0.000 0.910 233 V CB 1.993 33.636 31.823 -0.301 0.000 1.008 233 V HN 0.605 nan 8.190 nan 0.000 0.424 234 E N 4.607 124.510 120.200 -0.495 0.000 2.174 234 E HA 0.683 5.034 4.350 0.002 0.000 0.282 234 E C -0.028 176.396 176.600 -0.293 0.000 0.992 234 E CA -0.442 55.594 56.400 -0.606 0.000 0.803 234 E CB 1.624 30.978 29.700 -0.577 0.000 1.090 234 E HN 0.978 nan 8.360 nan 0.000 0.396 235 A N 3.654 126.364 122.820 -0.184 0.000 2.462 235 A HA 0.058 4.379 4.320 0.002 0.000 0.243 235 A C 1.290 178.947 177.584 0.123 0.000 1.076 235 A CA -0.374 51.711 52.037 0.081 0.000 0.773 235 A CB 0.793 19.973 19.000 0.301 0.000 1.010 235 A HN 0.657 nan 8.150 nan 0.000 0.493 236 V N 2.350 122.347 119.914 0.139 0.000 2.380 236 V HA -0.204 3.917 4.120 0.002 0.000 0.251 236 V C 2.311 178.469 176.094 0.106 0.000 1.063 236 V CA 2.708 65.067 62.300 0.097 0.000 1.055 236 V CB -0.495 31.380 31.823 0.085 0.000 0.657 236 V HN 0.891 nan 8.190 nan 0.000 0.455 237 S N -0.813 114.988 115.700 0.168 0.000 2.603 237 S HA 0.420 4.891 4.470 0.002 0.000 0.220 237 S C 0.727 175.416 174.600 0.147 0.000 0.967 237 S CA 0.717 58.983 58.200 0.109 0.000 0.920 237 S CB 0.093 63.337 63.200 0.072 0.000 0.773 237 S HN 1.005 nan 8.310 nan 0.000 0.529 238 G N -0.176 108.778 108.800 0.256 0.000 2.674 238 G HA2 0.467 4.428 3.960 0.002 0.000 0.686 238 G HA3 0.467 4.428 3.960 0.002 0.000 0.686 238 G C -0.177 174.977 174.900 0.422 0.000 1.195 238 G CA -0.610 44.649 45.100 0.265 0.000 0.776 238 G HN 1.125 nan 8.290 nan 0.000 0.654 239 G N 0.795 109.758 108.800 0.272 0.000 2.663 239 G HA2 0.364 4.325 3.960 0.002 0.000 0.686 239 G HA3 0.364 4.325 3.960 0.002 0.000 0.686 239 G C -0.706 174.311 174.900 0.195 0.000 1.246 239 G CA 0.077 45.306 45.100 0.214 0.000 0.795 239 G HN 1.533 nan 8.290 nan 0.000 0.627 240 H N -0.104 118.994 119.070 0.047 0.000 2.495 240 H HA 0.615 5.172 4.556 0.002 0.000 0.348 240 H C -0.124 175.228 175.328 0.039 0.000 1.113 240 H CA -0.651 55.402 56.048 0.008 0.000 1.195 240 H CB 1.879 31.609 29.762 -0.053 0.000 1.521 240 H HN 0.536 nan 8.280 nan 0.000 0.509 241 M N 4.171 123.748 119.600 -0.040 0.000 2.149 241 M HA 0.389 4.870 4.480 0.002 0.000 0.342 241 M C -1.533 174.671 176.300 -0.160 0.000 1.068 241 M CA -0.306 54.925 55.300 -0.116 0.000 0.991 241 M CB -0.066 32.346 32.600 -0.313 0.000 1.596 241 M HN 0.426 nan 8.290 nan 0.000 0.439 242 I N 5.149 125.572 120.570 -0.245 0.000 2.545 242 I HA 0.489 4.660 4.170 0.002 0.000 0.292 242 I C -1.420 174.444 176.117 -0.422 0.000 1.040 242 I CA -0.392 60.775 61.300 -0.223 0.000 1.068 242 I CB 1.840 39.775 38.000 -0.109 0.000 1.251 242 I HN 0.538 nan 8.210 nan 0.000 0.424 243 F N 3.625 123.484 119.950 -0.152 0.000 2.520 243 F HA 0.474 5.001 4.527 0.001 0.000 0.322 243 F C -0.904 174.773 175.800 -0.204 0.000 1.103 243 F CA -0.481 57.464 58.000 -0.091 0.000 0.926 243 F CB 1.609 40.551 39.000 -0.096 0.000 1.154 243 F HN 0.307 nan 8.300 nan 0.000 0.453 244 W N 4.742 126.125 121.300 0.138 0.000 2.529 244 W HA 0.731 5.393 4.660 0.002 0.000 0.321 244 W C -0.949 175.627 176.519 0.095 0.000 1.047 244 W CA -0.487 56.907 57.345 0.082 0.000 1.216 244 W CB 1.474 30.961 29.460 0.044 0.000 1.357 244 W HN 0.160 nan 8.180 nan 0.000 0.489 245 I N 3.847 124.578 120.570 0.269 0.000 2.389 245 I HA 0.452 4.623 4.170 0.002 0.000 0.288 245 I C 0.358 176.658 176.117 0.306 0.000 0.999 245 I CA -1.133 60.285 61.300 0.197 0.000 1.129 245 I CB 1.158 39.159 38.000 0.002 0.000 1.288 245 I HN 0.459 nan 8.210 nan 0.000 0.444 246 A N 9.069 132.064 122.820 0.292 0.000 2.425 246 A HA 0.502 4.823 4.320 0.002 0.000 0.249 246 A C -2.298 175.496 177.584 0.350 0.000 1.084 246 A CA -0.988 51.217 52.037 0.280 0.000 0.781 246 A CB -0.347 18.757 19.000 0.173 0.000 1.019 246 A HN 0.440 nan 8.150 nan 0.000 0.490 247 P HA 0.226 nan 4.420 nan 0.000 0.274 247 P C -0.768 176.521 177.300 -0.019 0.000 1.231 247 P CA -0.349 62.766 63.100 0.024 0.000 0.790 247 P CB 0.660 32.349 31.700 -0.018 0.000 0.951 248 R N 1.958 122.388 120.500 -0.117 0.000 2.242 248 R HA 0.408 4.749 4.340 0.002 0.000 0.334 248 R C -0.030 176.230 176.300 -0.067 0.000 1.071 248 R CA -0.276 55.785 56.100 -0.066 0.000 0.922 248 R CB -0.466 29.791 30.300 -0.070 0.000 1.023 248 R HN 0.404 nan 8.270 nan 0.000 0.458 249 L N 0.000 121.206 121.223 -0.029 0.000 2.949 249 L HA 0.000 4.341 4.340 0.002 0.000 0.249 249 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 249 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502