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 1tiw_1_A DATA FIRST_RESID 87 DATA SEQUENCE PQSVSRAAIT AAYRRPETEA VSMLLEQARL PQPVAEQAHK LAYQLADKLR DATA SEQUENCE NQKNASGRAG MXXXXXXXXX XXXXXGVALM CLAEALLRIP DKATRDALIR DATA SEQUENCE DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSGEPLIRK GVDMAMRLMG EQFVTGETIA EALANARKLE EKGFRYSYDM DATA SEQUENCE LGEAALTAAD AQAYMVSYQQ AIHAIGKASN GRGIYEGPGI SIKLSALHPR DATA SEQUENCE YSRAQYDRVM EELYPRLKSL TLLARQYDIG INIDAEESDR LEISLDLLEK DATA SEQUENCE LCFEPELAGW NGIGFVIQAY QKRCPLVIDY LIDLATRSRR RLMIRLVKGA DATA SEQUENCE YWDSEIKRAQ MDGLEGYPVY TRKVYTDVSY LACAKKLLAV PNLIYPQFAT DATA SEQUENCE HNAHTLAAIY QLAGQNYYPG QYEFQCLHGM GEPLYEQVTG KVADGKLNRP DATA SEQUENCE CRIYAPVGTH ETLLAYLVRR LLENGANTSF VNRIADTSLP LDELVADPVT DATA SEQUENCE AVEKLAQQEG QTGLPHPKIP LPRD 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 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P C 0.000 177.279 177.300 -0.034 0.000 1.155 87 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 87 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 88 Q N 0.631 120.413 119.800 -0.029 0.000 2.193 88 Q HA 0.607 4.947 4.340 0.000 0.000 0.246 88 Q C 0.675 176.670 176.000 -0.008 0.000 0.959 88 Q CA -0.722 55.064 55.803 -0.028 0.000 0.904 88 Q CB 1.641 30.358 28.738 -0.035 0.000 1.238 88 Q HN 0.680 nan 8.270 nan 0.000 0.469 89 S N -0.646 115.059 115.700 0.008 0.000 2.587 89 S HA 0.012 4.482 4.470 0.000 0.000 0.260 89 S C 1.261 175.881 174.600 0.032 0.000 1.353 89 S CA -0.683 57.535 58.200 0.030 0.000 0.995 89 S CB 0.365 63.606 63.200 0.068 0.000 0.912 89 S HN 0.456 nan 8.310 nan 0.000 0.568 90 V N 1.724 121.660 119.914 0.037 0.000 2.332 90 V HA -0.203 3.918 4.120 0.000 0.000 0.248 90 V C 3.023 179.147 176.094 0.050 0.000 1.055 90 V CA 2.461 64.782 62.300 0.035 0.000 1.038 90 V CB -1.575 30.267 31.823 0.032 0.000 0.651 90 V HN 1.087 nan 8.190 nan 0.000 0.450 91 S N -0.044 115.705 115.700 0.082 0.000 2.371 91 S HA -0.174 4.296 4.470 0.000 0.000 0.224 91 S C 2.104 176.758 174.600 0.089 0.000 1.029 91 S CA 0.763 59.032 58.200 0.115 0.000 0.978 91 S CB -0.415 62.897 63.200 0.187 0.000 0.833 91 S HN 0.432 nan 8.310 nan 0.000 0.466 92 R N 1.844 122.378 120.500 0.057 0.000 2.081 92 R HA 0.125 4.465 4.340 0.000 0.000 0.235 92 R C 2.714 178.990 176.300 -0.040 0.000 1.131 92 R CA 1.406 57.473 56.100 -0.055 0.000 0.960 92 R CB -1.519 28.725 30.300 -0.093 0.000 0.856 92 R HN 0.615 nan 8.270 nan 0.000 0.436 93 A N 1.059 123.873 122.820 -0.010 0.000 1.902 93 A HA -0.083 4.237 4.320 0.000 0.000 0.217 93 A C 2.351 179.938 177.584 0.005 0.000 1.181 93 A CA 1.835 53.869 52.037 -0.005 0.000 0.623 93 A CB -0.510 18.491 19.000 0.002 0.000 0.818 93 A HN 0.353 nan 8.150 nan 0.000 0.443 94 A N -0.430 122.399 122.820 0.016 0.000 2.015 94 A HA 0.016 4.336 4.320 0.000 0.000 0.219 94 A C 2.069 179.666 177.584 0.021 0.000 1.163 94 A CA 1.278 53.330 52.037 0.025 0.000 0.646 94 A CB -0.524 18.497 19.000 0.036 0.000 0.806 94 A HN 0.496 nan 8.150 nan 0.000 0.448 95 I N -0.701 119.871 120.570 0.003 0.000 2.142 95 I HA -0.227 3.943 4.170 0.000 0.000 0.240 95 I C 2.644 178.742 176.117 -0.032 0.000 1.078 95 I CA 1.785 63.072 61.300 -0.022 0.000 1.343 95 I CB -0.570 37.388 38.000 -0.070 0.000 1.046 95 I HN 0.230 nan 8.210 nan 0.000 0.405 96 T N 0.676 115.212 114.554 -0.030 0.000 2.665 96 T HA -0.222 4.128 4.350 0.000 0.000 0.268 96 T C 1.881 176.623 174.700 0.069 0.000 1.035 96 T CA 1.671 63.777 62.100 0.009 0.000 1.151 96 T CB -0.326 68.546 68.868 0.006 0.000 0.862 96 T HN 0.497 nan 8.240 nan 0.000 0.438 97 A N 0.654 123.502 122.820 0.047 0.000 2.119 97 A HA 0.398 4.718 4.320 0.000 0.000 0.217 97 A C 2.321 179.945 177.584 0.067 0.000 1.153 97 A CA 1.312 53.381 52.037 0.053 0.000 0.692 97 A CB -0.508 18.513 19.000 0.035 0.000 0.799 97 A HN 0.491 nan 8.150 nan 0.000 0.458 98 A N -2.206 120.657 122.820 0.070 0.000 2.218 98 A HA 0.177 4.497 4.320 0.000 0.000 0.209 98 A C 1.608 179.267 177.584 0.125 0.000 1.168 98 A CA 0.369 52.453 52.037 0.079 0.000 0.804 98 A CB -0.703 18.335 19.000 0.062 0.000 0.834 98 A HN 0.628 nan 8.150 nan 0.000 0.482 99 Y N 0.663 120.959 120.300 -0.006 0.000 2.029 99 Y HA -0.322 4.229 4.550 0.000 0.000 0.269 99 Y C 1.435 177.318 175.900 -0.029 0.000 1.201 99 Y CA 1.820 59.910 58.100 -0.017 0.000 1.115 99 Y CB 0.094 38.540 38.460 -0.024 0.000 0.945 99 Y HN 0.276 nan 8.280 nan 0.000 0.497 100 R N 0.349 120.944 120.500 0.159 0.000 2.734 100 R HA 0.169 4.509 4.340 0.000 0.000 0.395 100 R C -0.664 175.653 176.300 0.028 0.000 1.096 100 R CA -0.383 55.739 56.100 0.036 0.000 1.071 100 R CB 0.459 30.701 30.300 -0.097 0.000 1.348 100 R HN 0.264 nan 8.270 nan 0.000 0.600 101 R N 0.383 120.913 120.500 0.050 0.000 2.643 101 R HA 0.238 4.578 4.340 0.000 0.000 0.270 101 R C -2.367 173.965 176.300 0.054 0.000 1.061 101 R CA -1.495 54.633 56.100 0.046 0.000 1.107 101 R CB -0.290 30.043 30.300 0.055 0.000 0.999 101 R HN -0.214 nan 8.270 nan 0.000 0.460 102 P HA -0.067 nan 4.420 nan 0.000 0.264 102 P C -0.199 177.153 177.300 0.087 0.000 1.183 102 P CA 0.221 63.361 63.100 0.067 0.000 0.763 102 P CB 0.581 32.310 31.700 0.049 0.000 0.807 103 E N 1.157 121.429 120.200 0.120 0.000 2.110 103 E HA -0.171 4.179 4.350 0.000 0.000 0.193 103 E C 1.690 178.307 176.600 0.028 0.000 0.988 103 E CA 1.931 58.415 56.400 0.140 0.000 0.804 103 E CB -0.419 29.411 29.700 0.216 0.000 0.745 103 E HN 0.639 nan 8.360 nan 0.000 0.458 104 T N -0.424 114.144 114.554 0.023 0.000 2.720 104 T HA -0.252 4.098 4.350 0.000 0.000 0.268 104 T C 1.888 176.577 174.700 -0.019 0.000 1.037 104 T CA 1.620 63.709 62.100 -0.018 0.000 1.144 104 T CB -0.235 68.639 68.868 0.012 0.000 0.864 104 T HN 0.212 nan 8.240 nan 0.000 0.444 105 E N 1.437 121.646 120.200 0.015 0.000 2.072 105 E HA 0.015 4.365 4.350 0.000 0.000 0.190 105 E C 2.465 179.085 176.600 0.033 0.000 0.982 105 E CA 0.803 57.216 56.400 0.022 0.000 0.803 105 E CB -0.405 29.314 29.700 0.033 0.000 0.755 105 E HN 0.618 nan 8.360 nan 0.000 0.453 106 A N 0.597 123.459 122.820 0.069 0.000 1.873 106 A HA -0.095 4.225 4.320 0.000 0.000 0.215 106 A C 2.384 180.014 177.584 0.077 0.000 1.186 106 A CA 1.315 53.429 52.037 0.129 0.000 0.616 106 A CB -0.625 18.526 19.000 0.252 0.000 0.823 106 A HN 0.216 nan 8.150 nan 0.000 0.442 107 V N 0.005 119.901 119.914 -0.030 0.000 2.358 107 V HA -0.204 3.916 4.120 0.000 0.000 0.246 107 V C 2.749 178.768 176.094 -0.125 0.000 1.047 107 V CA 2.256 64.433 62.300 -0.206 0.000 1.035 107 V CB -0.813 30.674 31.823 -0.560 0.000 0.658 107 V HN 0.540 nan 8.190 nan 0.000 0.452 108 S N -0.233 115.418 115.700 -0.081 0.000 2.382 108 S HA -0.166 4.304 4.470 0.000 0.000 0.228 108 S C 1.900 176.489 174.600 -0.018 0.000 1.027 108 S CA 1.760 59.934 58.200 -0.044 0.000 0.991 108 S CB -0.327 62.858 63.200 -0.026 0.000 0.823 108 S HN 0.518 nan 8.310 nan 0.000 0.469 109 M N 0.496 120.096 119.600 -0.000 0.000 2.319 109 M HA 0.078 4.558 4.480 0.000 0.000 0.265 109 M C 1.601 177.911 176.300 0.017 0.000 1.068 109 M CA 0.988 56.297 55.300 0.015 0.000 1.118 109 M CB -0.382 32.238 32.600 0.033 0.000 1.395 109 M HN 0.230 nan 8.290 nan 0.000 0.435 110 L N -0.318 120.911 121.223 0.009 0.000 2.313 110 L HA -0.077 4.263 4.340 0.000 0.000 0.214 110 L C 2.268 179.137 176.870 -0.001 0.000 1.119 110 L CA 0.302 55.149 54.840 0.010 0.000 0.809 110 L CB -0.341 41.715 42.059 -0.005 0.000 0.933 110 L HN 0.350 nan 8.230 nan 0.000 0.449 111 L N -0.225 120.990 121.223 -0.013 0.000 1.994 111 L HA -0.185 4.156 4.340 0.000 0.000 0.208 111 L C 2.671 179.542 176.870 0.002 0.000 1.071 111 L CA 1.385 56.218 54.840 -0.012 0.000 0.745 111 L CB -0.233 41.815 42.059 -0.018 0.000 0.892 111 L HN 0.308 nan 8.230 nan 0.000 0.431 112 E N -0.191 120.012 120.200 0.004 0.000 2.150 112 E HA -0.204 4.146 4.350 0.000 0.000 0.193 112 E C 2.068 178.674 176.600 0.011 0.000 0.985 112 E CA 0.839 57.243 56.400 0.008 0.000 0.814 112 E CB -0.166 29.538 29.700 0.007 0.000 0.752 112 E HN 0.611 nan 8.360 nan 0.000 0.466 113 Q N 0.142 119.950 119.800 0.014 0.000 2.170 113 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 113 Q C 1.931 177.942 176.000 0.018 0.000 0.976 113 Q CA 1.436 57.249 55.803 0.017 0.000 0.858 113 Q CB -0.076 28.676 28.738 0.023 0.000 0.907 113 Q HN 0.195 nan 8.270 nan 0.000 0.433 114 A N 0.957 123.789 122.820 0.020 0.000 2.081 114 A HA -0.002 4.318 4.320 0.000 0.000 0.214 114 A C 1.088 178.689 177.584 0.029 0.000 1.158 114 A CA -0.259 51.794 52.037 0.027 0.000 0.724 114 A CB -0.048 18.969 19.000 0.028 0.000 0.826 114 A HN 0.108 nan 8.150 nan 0.000 0.463 115 R N 0.603 121.116 120.500 0.022 0.000 2.449 115 R HA 0.227 4.567 4.340 0.000 0.000 0.296 115 R C -1.183 175.132 176.300 0.025 0.000 1.047 115 R CA -0.328 55.787 56.100 0.024 0.000 1.018 115 R CB 0.025 30.335 30.300 0.017 0.000 0.962 115 R HN 0.166 nan 8.270 nan 0.000 0.428 116 L N 8.053 129.298 121.223 0.036 0.000 2.360 116 L HA 0.270 4.610 4.340 0.000 0.000 0.276 116 L C -1.836 175.048 176.870 0.023 0.000 1.121 116 L CA -1.679 53.179 54.840 0.030 0.000 0.845 116 L CB 0.746 42.832 42.059 0.046 0.000 1.143 116 L HN 0.621 nan 8.230 nan 0.000 0.452 117 P HA 0.059 nan 4.420 nan 0.000 0.265 117 P C 0.767 178.074 177.300 0.012 0.000 1.187 117 P CA 0.390 63.496 63.100 0.011 0.000 0.766 117 P CB 0.427 32.131 31.700 0.007 0.000 0.820 118 Q N 5.698 125.503 119.800 0.009 0.000 2.066 118 Q HA -0.253 4.087 4.340 0.000 0.000 0.216 118 Q C -0.522 175.483 176.000 0.008 0.000 1.035 118 Q CA 3.113 58.919 55.803 0.006 0.000 0.897 118 Q CB -3.386 nan 28.738 nan 0.000 1.010 118 Q HN 0.569 nan 8.270 nan 0.000 0.416 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.579 178.889 177.300 0.017 0.000 1.153 119 P CA 1.517 64.623 63.100 0.010 0.000 0.848 119 P CB -0.318 31.387 31.700 0.009 0.000 0.787 120 V N 1.019 120.942 119.914 0.016 0.000 2.343 120 V HA -0.238 3.882 4.120 0.000 0.000 0.247 120 V C 2.829 178.940 176.094 0.027 0.000 1.051 120 V CA 2.189 64.500 62.300 0.018 0.000 1.036 120 V CB -1.812 30.016 31.823 0.008 0.000 0.654 120 V HN 0.104 nan 8.190 nan 0.000 0.451 121 A N 0.947 123.787 122.820 0.033 0.000 1.917 121 A HA -0.259 4.061 4.320 0.000 0.000 0.219 121 A C 2.436 180.061 177.584 0.068 0.000 1.182 121 A CA 2.464 54.534 52.037 0.055 0.000 0.633 121 A CB -0.575 18.455 19.000 0.050 0.000 0.819 121 A HN 0.740 nan 8.150 nan 0.000 0.448 122 E N -1.204 119.022 120.200 0.044 0.000 2.076 122 E HA -0.156 4.194 4.350 0.000 0.000 0.190 122 E C 1.916 178.562 176.600 0.076 0.000 0.979 122 E CA 1.055 57.483 56.400 0.046 0.000 0.807 122 E CB -0.884 28.819 29.700 0.005 0.000 0.761 122 E HN 0.721 nan 8.360 nan 0.000 0.454 123 Q N 0.313 120.146 119.800 0.055 0.000 2.170 123 Q HA 0.086 4.426 4.340 0.000 0.000 0.203 123 Q C 2.476 178.506 176.000 0.050 0.000 0.976 123 Q CA 1.768 57.605 55.803 0.057 0.000 0.858 123 Q CB -0.683 28.091 28.738 0.060 0.000 0.907 123 Q HN 0.631 nan 8.270 nan 0.000 0.433 124 A N 0.193 123.034 122.820 0.034 0.000 1.873 124 A HA -0.222 4.098 4.320 0.000 0.000 0.215 124 A C 1.948 179.505 177.584 -0.044 0.000 1.186 124 A CA 1.795 53.806 52.037 -0.043 0.000 0.616 124 A CB -0.891 18.047 19.000 -0.103 0.000 0.823 124 A HN 0.504 nan 8.150 nan 0.000 0.442 125 H N -0.175 118.876 119.070 -0.033 0.000 2.352 125 H HA -0.148 4.408 4.556 0.000 0.000 0.299 125 H C 2.089 177.442 175.328 0.041 0.000 1.097 125 H CA 2.308 58.373 56.048 0.028 0.000 1.311 125 H CB -0.055 29.736 29.762 0.049 0.000 1.377 125 H HN 0.463 nan 8.280 nan 0.000 0.504 126 K N -0.357 120.113 120.400 0.117 0.000 2.057 126 K HA -0.124 4.196 4.320 0.000 0.000 0.206 126 K C 2.163 178.768 176.600 0.008 0.000 1.050 126 K CA 1.253 57.578 56.287 0.064 0.000 0.935 126 K CB -0.168 32.371 32.500 0.065 0.000 0.715 126 K HN 0.303 nan 8.250 nan 0.000 0.439 127 L N 1.003 122.205 121.223 -0.034 0.000 2.056 127 L HA -0.048 4.292 4.340 0.000 0.000 0.207 127 L C 2.171 178.964 176.870 -0.128 0.000 1.078 127 L CA 2.027 56.808 54.840 -0.098 0.000 0.749 127 L CB -0.751 41.217 42.059 -0.151 0.000 0.901 127 L HN 0.200 nan 8.230 nan 0.000 0.433 128 A N -1.191 121.542 122.820 -0.145 0.000 1.883 128 A HA -0.320 4.000 4.320 0.000 0.000 0.217 128 A C 2.343 179.865 177.584 -0.102 0.000 1.186 128 A CA 2.034 53.977 52.037 -0.156 0.000 0.624 128 A CB -1.340 17.561 19.000 -0.164 0.000 0.822 128 A HN 0.650 nan 8.150 nan 0.000 0.444 129 Y N 0.471 120.634 120.300 -0.228 0.000 2.128 129 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 129 Y C 2.639 178.469 175.900 -0.116 0.000 1.154 129 Y CA 2.464 60.449 58.100 -0.191 0.000 1.149 129 Y CB -0.289 38.026 38.460 -0.242 0.000 0.976 129 Y HN 0.450 nan 8.280 nan 0.000 0.505 130 Q N -0.166 119.680 119.800 0.077 0.000 2.079 130 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 130 Q C 2.298 178.245 176.000 -0.087 0.000 0.974 130 Q CA 1.886 57.700 55.803 0.019 0.000 0.840 130 Q CB -0.230 28.516 28.738 0.013 0.000 0.898 130 Q HN 0.512 nan 8.270 nan 0.000 0.430 131 L N 0.119 121.269 121.223 -0.122 0.000 2.017 131 L HA -0.180 4.160 4.340 0.000 0.000 0.208 131 L C 2.491 179.287 176.870 -0.123 0.000 1.073 131 L CA 1.125 55.876 54.840 -0.148 0.000 0.745 131 L CB -0.556 41.378 42.059 -0.210 0.000 0.894 131 L HN 0.207 nan 8.230 nan 0.000 0.432 132 A N -0.651 122.097 122.820 -0.120 0.000 1.968 132 A HA -0.226 4.094 4.320 0.000 0.000 0.217 132 A C 1.989 179.460 177.584 -0.188 0.000 1.169 132 A CA 1.726 53.710 52.037 -0.089 0.000 0.638 132 A CB -0.465 18.496 19.000 -0.065 0.000 0.812 132 A HN 0.398 nan 8.150 nan 0.000 0.446 133 D N -0.143 120.092 120.400 -0.275 0.000 2.097 133 D HA -0.124 4.516 4.640 0.000 0.000 0.197 133 D C 1.885 178.102 176.300 -0.139 0.000 0.984 133 D CA 1.419 55.264 54.000 -0.258 0.000 0.826 133 D CB -0.156 40.480 40.800 -0.273 0.000 0.973 133 D HN 0.413 nan 8.370 nan 0.000 0.460 134 K N -0.556 119.780 120.400 -0.107 0.000 2.147 134 K HA -0.109 4.211 4.320 0.000 0.000 0.205 134 K C 1.975 178.533 176.600 -0.071 0.000 1.049 134 K CA 0.410 56.652 56.287 -0.074 0.000 0.936 134 K CB -0.083 32.378 32.500 -0.065 0.000 0.722 134 K HN 0.099 nan 8.250 nan 0.000 0.446 135 L N 1.211 122.387 121.223 -0.078 0.000 2.027 135 L HA -0.109 4.231 4.340 0.000 0.000 0.206 135 L C 2.289 179.117 176.870 -0.070 0.000 1.074 135 L CA 1.643 56.446 54.840 -0.062 0.000 0.745 135 L CB -0.385 41.649 42.059 -0.041 0.000 0.898 135 L HN 0.035 nan 8.230 nan 0.000 0.433 136 R N -0.447 119.997 120.500 -0.094 0.000 2.075 136 R HA -0.070 4.270 4.340 0.000 0.000 0.232 136 R C 0.640 176.892 176.300 -0.079 0.000 1.126 136 R CA 1.683 57.723 56.100 -0.101 0.000 0.963 136 R CB -0.072 30.149 30.300 -0.132 0.000 0.858 136 R HN 0.505 nan 8.270 nan 0.000 0.435 137 N N 0.321 118.976 118.700 -0.074 0.000 2.458 137 N HA 0.020 4.760 4.740 0.000 0.000 0.274 137 N C 0.370 175.853 175.510 -0.045 0.000 1.242 137 N CA -0.321 52.695 53.050 -0.057 0.000 0.904 137 N CB 0.932 39.385 38.487 -0.058 0.000 1.206 137 N HN 0.189 nan 8.380 nan 0.000 0.510 138 Q N 1.536 121.310 119.800 -0.044 0.000 1.985 138 Q HA -0.072 4.268 4.340 0.000 0.000 0.207 138 Q C 0.267 176.251 176.000 -0.027 0.000 0.996 138 Q CA 1.561 57.344 55.803 -0.034 0.000 0.851 138 Q CB 0.248 28.965 28.738 -0.034 0.000 0.921 138 Q HN 0.177 nan 8.270 nan 0.000 0.418 139 K N 0.526 120.909 120.400 -0.028 0.000 3.129 139 K HA 0.140 4.460 4.320 0.000 0.000 0.224 139 K C -0.521 176.065 176.600 -0.024 0.000 1.249 139 K CA -0.073 56.200 56.287 -0.023 0.000 1.177 139 K CB 0.393 32.880 32.500 -0.022 0.000 1.393 139 K HN 0.219 nan 8.250 nan 0.000 0.459 140 N N 1.001 119.686 118.700 -0.025 0.000 2.721 140 N HA -0.270 4.470 4.740 0.000 0.000 0.249 140 N C 0.599 176.092 175.510 -0.028 0.000 1.072 140 N CA 0.694 53.730 53.050 -0.024 0.000 0.710 140 N CB -0.853 37.624 38.487 -0.018 0.000 0.993 140 N HN 0.550 nan 8.380 nan 0.000 0.547 141 A N -1.229 121.571 122.820 -0.034 0.000 1.933 141 A HA -0.112 4.208 4.320 0.000 0.000 0.218 141 A C 2.298 179.860 177.584 -0.037 0.000 1.175 141 A CA 2.048 54.063 52.037 -0.037 0.000 0.628 141 A CB -0.499 18.474 19.000 -0.045 0.000 0.814 141 A HN 0.451 nan 8.150 nan 0.000 0.444 142 S N -0.780 114.895 115.700 -0.041 0.000 2.377 142 S HA 0.052 4.522 4.470 0.000 0.000 0.223 142 S C 2.043 176.627 174.600 -0.027 0.000 1.030 142 S CA 0.735 58.912 58.200 -0.038 0.000 0.970 142 S CB -0.510 62.663 63.200 -0.045 0.000 0.830 142 S HN 0.742 nan 8.310 nan 0.000 0.473 143 G N 1.142 109.928 108.800 -0.023 0.000 2.498 143 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 143 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 143 G C 1.442 176.333 174.900 -0.015 0.000 1.119 143 G CA 0.304 45.394 45.100 -0.016 0.000 0.766 143 G HN 0.382 nan 8.290 nan 0.000 0.552 144 R N -0.245 120.244 120.500 -0.018 0.000 2.189 144 R HA 0.315 4.655 4.340 0.000 0.000 0.203 144 R C 2.904 179.193 176.300 -0.017 0.000 1.012 144 R CA 0.625 56.715 56.100 -0.017 0.000 1.015 144 R CB -0.049 30.240 30.300 -0.018 0.000 0.938 144 R HN 0.266 nan 8.270 nan 0.000 0.472 145 A N 0.810 123.618 122.820 -0.021 0.000 1.908 145 A HA -0.110 4.210 4.320 0.000 0.000 0.218 145 A C 2.262 179.837 177.584 -0.016 0.000 1.181 145 A CA 1.814 53.839 52.037 -0.020 0.000 0.627 145 A CB -1.162 nan 19.000 nan 0.000 0.818 145 A HN 0.435 nan 8.150 nan 0.000 0.445 146 G N -1.389 107.403 108.800 -0.014 0.000 2.498 146 G HA2 0.066 4.026 3.960 0.000 0.000 0.219 146 G HA3 0.066 4.026 3.960 0.000 0.000 0.219 146 G C 0.800 175.694 174.900 -0.009 0.000 1.119 146 G CA 0.801 45.895 45.100 -0.010 0.000 0.766 146 G HN 0.488 nan 8.290 nan 0.000 0.552 163 V N 2.457 122.367 119.914 -0.007 0.000 2.407 163 V HA -0.022 4.098 4.120 0.000 0.000 0.248 163 V C 3.280 179.370 176.094 -0.006 0.000 1.055 163 V CA 2.937 65.232 62.300 -0.007 0.000 1.049 163 V CB -0.732 31.086 31.823 -0.007 0.000 0.662 163 V HN 0.594 nan 8.190 nan 0.000 0.455 164 A N -0.096 122.720 122.820 -0.006 0.000 1.873 164 A HA -0.267 4.053 4.320 0.000 0.000 0.218 164 A C 2.185 179.767 177.584 -0.005 0.000 1.193 164 A CA 2.378 54.412 52.037 -0.005 0.000 0.629 164 A CB -0.725 18.273 19.000 -0.005 0.000 0.826 164 A HN 0.458 nan 8.150 nan 0.000 0.447 165 L N -0.806 120.414 121.223 -0.005 0.000 2.042 165 L HA -0.178 4.162 4.340 0.000 0.000 0.210 165 L C 2.425 179.293 176.870 -0.005 0.000 1.076 165 L CA 2.046 56.883 54.840 -0.005 0.000 0.749 165 L CB -0.421 41.635 42.059 -0.005 0.000 0.893 165 L HN 0.354 nan 8.230 nan 0.000 0.432 166 M N -1.769 117.827 119.600 -0.005 0.000 2.213 166 M HA -0.214 4.266 4.480 0.000 0.000 0.263 166 M C 2.401 178.698 176.300 -0.005 0.000 1.062 166 M CA 1.321 56.617 55.300 -0.006 0.000 1.105 166 M CB -1.619 30.977 32.600 -0.007 0.000 1.385 166 M HN 0.401 nan 8.290 nan 0.000 0.417 167 C N 0.061 119.358 119.300 -0.005 0.000 2.435 167 C HA -0.083 4.378 4.460 0.000 0.000 0.279 167 C C 2.832 177.819 174.990 -0.004 0.000 1.321 167 C CA 0.333 59.348 59.018 -0.005 0.000 1.752 167 C CB -1.142 26.595 27.740 -0.005 0.000 1.959 167 C HN 0.527 nan 8.230 nan 0.000 0.500 168 L N 1.336 122.557 121.223 -0.004 0.000 2.044 168 L HA -0.066 4.274 4.340 0.000 0.000 0.205 168 L C 2.766 179.634 176.870 -0.004 0.000 1.075 168 L CA 1.884 56.722 54.840 -0.004 0.000 0.747 168 L CB -0.824 41.233 42.059 -0.003 0.000 0.903 168 L HN 0.319 nan 8.230 nan 0.000 0.435 169 A N -0.449 122.369 122.820 -0.004 0.000 1.940 169 A HA -0.282 4.038 4.320 0.000 0.000 0.219 169 A C 2.173 179.755 177.584 -0.004 0.000 1.176 169 A CA 1.917 53.952 52.037 -0.004 0.000 0.631 169 A CB -0.543 18.454 19.000 -0.004 0.000 0.814 169 A HN 0.592 nan 8.150 nan 0.000 0.446 170 E N -0.334 119.863 120.200 -0.004 0.000 2.028 170 E HA -0.097 4.253 4.350 0.000 0.000 0.191 170 E C 2.254 178.852 176.600 -0.004 0.000 0.988 170 E CA 0.895 57.292 56.400 -0.004 0.000 0.799 170 E CB -0.222 29.475 29.700 -0.005 0.000 0.755 170 E HN 0.539 nan 8.360 nan 0.000 0.447 171 A N 0.967 123.785 122.820 -0.003 0.000 1.933 171 A HA -0.151 4.169 4.320 0.000 0.000 0.218 171 A C 2.173 179.755 177.584 -0.003 0.000 1.175 171 A CA 1.014 53.049 52.037 -0.003 0.000 0.628 171 A CB -0.562 18.437 19.000 -0.003 0.000 0.814 171 A HN 0.271 nan 8.150 nan 0.000 0.444 172 L N -0.930 120.291 121.223 -0.003 0.000 2.109 172 L HA -0.078 4.262 4.340 0.000 0.000 0.207 172 L C 2.258 179.127 176.870 -0.003 0.000 1.086 172 L CA 0.735 55.573 54.840 -0.003 0.000 0.760 172 L CB -0.321 41.736 42.059 -0.003 0.000 0.910 172 L HN 0.347 nan 8.230 nan 0.000 0.437 173 L N -0.655 120.566 121.223 -0.003 0.000 2.465 173 L HA -0.092 4.248 4.340 0.000 0.000 0.224 173 L C 2.205 179.073 176.870 -0.003 0.000 1.145 173 L CA 0.651 55.490 54.840 -0.003 0.000 0.834 173 L CB -0.263 41.794 42.059 -0.003 0.000 0.944 173 L HN 0.198 nan 8.230 nan 0.000 0.451 174 R N -0.287 120.211 120.500 -0.003 0.000 2.310 174 R HA 0.181 4.521 4.340 0.000 0.000 0.202 174 R C 0.323 176.622 176.300 -0.002 0.000 0.933 174 R CA -0.015 56.083 56.100 -0.002 0.000 1.054 174 R CB 0.097 30.396 30.300 -0.002 0.000 0.985 174 R HN 0.243 nan 8.270 nan 0.000 0.489 175 I N 3.585 124.153 120.570 -0.002 0.000 2.436 175 I HA 0.023 4.193 4.170 0.000 0.000 0.289 175 I C -1.209 174.907 176.117 -0.002 0.000 1.083 175 I CA -1.676 59.623 61.300 -0.002 0.000 1.372 175 I CB 1.173 39.172 38.000 -0.002 0.000 1.408 175 I HN -0.117 nan 8.210 nan 0.000 0.516 176 P HA -0.078 nan 4.420 nan 0.000 0.218 176 P C -0.170 177.130 177.300 -0.001 0.000 1.149 176 P CA 1.255 64.354 63.100 -0.001 0.000 0.817 176 P CB 0.179 31.878 31.700 -0.001 0.000 0.785 177 D N -0.195 120.204 120.400 -0.001 0.000 2.344 177 D HA 0.083 4.723 4.640 0.000 0.000 0.239 177 D C 0.898 177.198 176.300 -0.001 0.000 1.064 177 D CA -0.479 53.520 54.000 -0.001 0.000 0.829 177 D CB 2.136 42.935 40.800 -0.001 0.000 1.129 177 D HN -0.064 nan 8.370 nan 0.000 0.506 178 K N 1.890 122.289 120.400 -0.001 0.000 2.152 178 K HA -0.163 4.157 4.320 0.000 0.000 0.206 178 K C 1.608 178.207 176.600 -0.001 0.000 1.048 178 K CA 0.986 57.272 56.287 -0.001 0.000 0.933 178 K CB 0.185 32.684 32.500 -0.001 0.000 0.721 178 K HN 0.439 nan 8.250 nan 0.000 0.447 179 A N 0.620 123.440 122.820 -0.001 0.000 1.858 179 A HA -0.142 4.178 4.320 0.000 0.000 0.216 179 A C 2.165 179.748 177.584 -0.001 0.000 1.190 179 A CA 2.205 54.242 52.037 -0.001 0.000 0.617 179 A CB -1.101 17.898 19.000 -0.001 0.000 0.827 179 A HN 0.408 nan 8.150 nan 0.000 0.443 180 T N -0.448 114.106 114.554 -0.001 0.000 2.665 180 T HA -0.222 4.128 4.350 0.000 0.000 0.268 180 T C 2.047 176.746 174.700 -0.001 0.000 1.035 180 T CA 1.672 63.772 62.100 -0.001 0.000 1.151 180 T CB -0.313 68.554 68.868 -0.001 0.000 0.862 180 T HN 0.553 nan 8.240 nan 0.000 0.438 181 R N 0.944 121.444 120.500 -0.001 0.000 2.080 181 R HA -0.161 4.179 4.340 0.000 0.000 0.236 181 R C 2.018 178.317 176.300 -0.002 0.000 1.137 181 R CA 2.038 58.137 56.100 -0.002 0.000 0.943 181 R CB -0.335 29.964 30.300 -0.002 0.000 0.846 181 R HN 0.318 nan 8.270 nan 0.000 0.431 182 D N 0.176 120.575 120.400 -0.002 0.000 2.097 182 D HA -0.148 4.493 4.640 0.000 0.000 0.195 182 D C 1.726 178.026 176.300 -0.001 0.000 0.989 182 D CA 1.643 55.642 54.000 -0.001 0.000 0.827 182 D CB -0.349 40.450 40.800 -0.001 0.000 0.966 182 D HN 0.417 nan 8.370 nan 0.000 0.456 183 A N 0.372 123.192 122.820 -0.001 0.000 2.015 183 A HA -0.097 4.223 4.320 0.000 0.000 0.219 183 A C 2.185 179.768 177.584 -0.001 0.000 1.163 183 A CA 0.758 52.794 52.037 -0.001 0.000 0.646 183 A CB -0.522 18.477 19.000 -0.001 0.000 0.806 183 A HN 0.222 nan 8.150 nan 0.000 0.448 184 L N -0.630 120.592 121.223 -0.001 0.000 2.131 184 L HA 0.063 4.403 4.340 0.000 0.000 0.206 184 L C 2.146 179.015 176.870 -0.002 0.000 1.087 184 L CA 1.250 56.089 54.840 -0.001 0.000 0.767 184 L CB -0.173 41.885 42.059 -0.002 0.000 0.917 184 L HN 0.396 nan 8.230 nan 0.000 0.441 185 I N -0.762 119.808 120.570 -0.002 0.000 2.353 185 I HA -0.242 3.928 4.170 0.000 0.000 0.248 185 I C 2.994 179.110 176.117 -0.002 0.000 1.119 185 I CA 1.063 62.362 61.300 -0.002 0.000 1.417 185 I CB -0.567 37.432 38.000 -0.002 0.000 1.078 185 I HN 0.271 nan 8.210 nan 0.000 0.421 186 R N 1.008 121.507 120.500 -0.002 0.000 2.065 186 R HA -0.053 4.287 4.340 0.000 0.000 0.224 186 R C 1.118 177.417 176.300 -0.001 0.000 1.161 186 R CA 1.459 57.558 56.100 -0.001 0.000 0.923 186 R CB -1.558 nan 30.300 nan 0.000 0.822 186 R HN 0.319 nan 8.270 nan 0.000 0.437 240 G N 3.147 111.949 108.800 0.004 0.000 2.583 240 G HA2 -0.422 3.538 3.960 0.000 0.000 0.292 240 G HA3 -0.422 3.538 3.960 0.000 0.000 0.292 240 G C 0.674 175.577 174.900 0.005 0.000 1.203 240 G CA 1.188 46.291 45.100 0.005 0.000 0.987 240 G HN 0.566 nan 8.290 nan 0.000 0.554 241 E N 1.907 122.110 120.200 0.006 0.000 2.031 241 E HA -0.030 4.320 4.350 0.000 0.000 0.193 241 E C 0.711 177.315 176.600 0.006 0.000 0.994 241 E CA 2.556 58.960 56.400 0.007 0.000 0.800 241 E CB -0.854 28.850 29.700 0.007 0.000 0.752 241 E HN 0.417 nan 8.360 nan 0.000 0.447 242 P HA -0.076 nan 4.420 nan 0.000 0.229 242 P C 1.518 178.819 177.300 0.002 0.000 1.160 242 P CA 0.609 63.711 63.100 0.004 0.000 0.777 242 P CB 0.094 31.796 31.700 0.003 0.000 0.814 243 L N -0.270 120.955 121.223 0.003 0.000 2.131 243 L HA -0.036 4.304 4.340 0.000 0.000 0.206 243 L C 2.137 179.009 176.870 0.004 0.000 1.087 243 L CA 1.337 56.178 54.840 0.002 0.000 0.767 243 L CB -0.815 41.246 42.059 0.003 0.000 0.917 243 L HN -0.123 nan 8.230 nan 0.000 0.441 244 I N 0.770 121.344 120.570 0.005 0.000 2.315 244 I HA -0.261 3.910 4.170 0.000 0.000 0.248 244 I C 3.155 179.277 176.117 0.008 0.000 1.117 244 I CA 1.486 62.791 61.300 0.007 0.000 1.404 244 I CB -1.504 36.501 38.000 0.009 0.000 1.071 244 I HN 0.267 nan 8.210 nan 0.000 0.419 245 R N 1.115 121.620 120.500 0.007 0.000 2.115 245 R HA -0.151 4.189 4.340 0.000 0.000 0.230 245 R C 2.335 178.636 176.300 0.002 0.000 1.111 245 R CA 1.677 57.781 56.100 0.007 0.000 0.976 245 R CB -1.299 29.005 30.300 0.007 0.000 0.870 245 R HN 0.322 nan 8.270 nan 0.000 0.445 246 K N -0.514 119.885 120.400 -0.001 0.000 2.116 246 K HA 0.051 4.371 4.320 0.000 0.000 0.203 246 K C 2.537 179.135 176.600 -0.005 0.000 1.052 246 K CA 0.932 57.214 56.287 -0.008 0.000 0.952 246 K CB -0.789 31.706 32.500 -0.008 0.000 0.729 246 K HN 0.660 nan 8.250 nan 0.000 0.446 247 G N -0.064 108.736 108.800 0.001 0.000 2.422 247 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 247 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 247 G C 1.547 176.453 174.900 0.010 0.000 1.140 247 G CA 0.932 46.035 45.100 0.005 0.000 0.775 247 G HN 0.359 nan 8.290 nan 0.000 0.545 248 V N 0.974 120.895 119.914 0.012 0.000 2.283 248 V HA -0.133 3.987 4.120 0.000 0.000 0.243 248 V C 2.435 178.541 176.094 0.021 0.000 1.039 248 V CA 2.287 64.598 62.300 0.019 0.000 1.016 248 V CB -0.325 31.510 31.823 0.021 0.000 0.650 248 V HN 0.453 nan 8.190 nan 0.000 0.449 249 D N -0.658 119.747 120.400 0.009 0.000 2.144 249 D HA -0.239 4.401 4.640 0.000 0.000 0.199 249 D C 2.155 178.454 176.300 -0.002 0.000 0.984 249 D CA 1.703 55.703 54.000 -0.001 0.000 0.834 249 D CB -0.077 40.704 40.800 -0.032 0.000 0.955 249 D HN 0.394 nan 8.370 nan 0.000 0.465 250 M N -0.213 119.385 119.600 -0.004 0.000 2.099 250 M HA -0.058 4.422 4.480 0.000 0.000 0.262 250 M C 2.068 178.380 176.300 0.020 0.000 1.067 250 M CA 1.800 57.100 55.300 0.001 0.000 1.124 250 M CB -0.054 32.544 32.600 -0.002 0.000 1.353 250 M HN 0.062 nan 8.290 nan 0.000 0.410 251 A N 0.665 123.499 122.820 0.024 0.000 1.972 251 A HA -0.197 4.123 4.320 0.000 0.000 0.219 251 A C 2.291 179.908 177.584 0.054 0.000 1.169 251 A CA 1.831 53.889 52.037 0.034 0.000 0.635 251 A CB -0.951 18.067 19.000 0.031 0.000 0.810 251 A HN 0.778 nan 8.150 nan 0.000 0.446 252 M N -0.470 119.166 119.600 0.060 0.000 2.086 252 M HA -0.180 4.300 4.480 0.000 0.000 0.261 252 M C 2.208 178.570 176.300 0.105 0.000 1.067 252 M CA 1.737 57.089 55.300 0.087 0.000 1.116 252 M CB -0.316 32.336 32.600 0.086 0.000 1.348 252 M HN 0.383 nan 8.290 nan 0.000 0.407 253 R N 0.268 120.819 120.500 0.084 0.000 2.073 253 R HA -0.145 4.195 4.340 0.000 0.000 0.234 253 R C 2.192 178.537 176.300 0.076 0.000 1.134 253 R CA 1.242 57.396 56.100 0.090 0.000 0.952 253 R CB -0.941 29.398 30.300 0.066 0.000 0.850 253 R HN 0.348 nan 8.270 nan 0.000 0.433 254 L N 0.781 122.037 121.223 0.055 0.000 2.017 254 L HA -0.108 4.232 4.340 0.000 0.000 0.208 254 L C 2.396 179.289 176.870 0.038 0.000 1.073 254 L CA 1.758 56.620 54.840 0.037 0.000 0.745 254 L CB -0.610 41.465 42.059 0.026 0.000 0.894 254 L HN 0.181 nan 8.230 nan 0.000 0.432 255 M N -1.907 117.733 119.600 0.067 0.000 2.349 255 M HA -0.026 4.454 4.480 0.000 0.000 0.266 255 M C 1.935 178.320 176.300 0.142 0.000 1.076 255 M CA 1.213 56.566 55.300 0.089 0.000 1.126 255 M CB -0.494 32.181 32.600 0.127 0.000 1.392 255 M HN 0.335 nan 8.290 nan 0.000 0.440 256 G N -0.185 108.727 108.800 0.186 0.000 2.494 256 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 256 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 256 G C 1.452 176.472 174.900 0.200 0.000 1.140 256 G CA 0.924 46.213 45.100 0.316 0.000 0.801 256 G HN 0.504 nan 8.290 nan 0.000 0.536 257 E N 1.792 122.039 120.200 0.078 0.000 2.097 257 E HA -0.314 4.036 4.350 0.000 0.000 0.196 257 E C 2.308 178.890 176.600 -0.030 0.000 1.000 257 E CA 1.916 58.342 56.400 0.043 0.000 0.804 257 E CB -1.026 28.686 29.700 0.020 0.000 0.740 257 E HN 0.816 nan 8.360 nan 0.000 0.454 258 Q N -1.365 118.298 119.800 -0.228 0.000 2.234 258 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 258 Q C 1.803 177.513 176.000 -0.484 0.000 0.980 258 Q CA 1.726 57.264 55.803 -0.440 0.000 0.869 258 Q CB -0.499 27.832 28.738 -0.679 0.000 0.912 258 Q HN 0.642 nan 8.270 nan 0.000 0.436 259 F N 0.784 120.776 119.950 0.071 0.000 2.727 259 F HA 0.245 4.772 4.527 0.000 0.000 0.302 259 F C 0.146 176.115 175.800 0.282 0.000 1.097 259 F CA -0.636 57.465 58.000 0.169 0.000 1.330 259 F CB 1.013 40.190 39.000 0.296 0.000 1.084 259 F HN -0.166 nan 8.300 nan 0.000 0.578 260 V N 0.678 120.810 119.914 0.365 0.000 2.417 260 V HA 0.109 4.229 4.120 0.000 0.000 0.291 260 V C 1.097 177.339 176.094 0.248 0.000 1.024 260 V CA -0.214 62.245 62.300 0.264 0.000 0.861 260 V CB 1.353 33.273 31.823 0.162 0.000 0.985 260 V HN 0.323 nan 8.190 nan 0.000 0.436 261 T N 1.097 115.718 114.554 0.111 0.000 2.942 261 T HA 0.308 4.658 4.350 0.000 0.000 0.265 261 T C 0.770 175.452 174.700 -0.030 0.000 1.062 261 T CA 0.763 62.809 62.100 -0.090 0.000 1.139 261 T CB 0.230 68.985 68.868 -0.188 0.000 0.883 261 T HN 1.103 nan 8.240 nan 0.000 0.468 262 G N -0.636 108.164 108.800 -0.000 0.000 2.576 262 G HA2 0.444 4.404 3.960 0.000 0.000 0.290 262 G HA3 0.444 4.404 3.960 0.000 0.000 0.290 262 G C -0.256 174.639 174.900 -0.008 0.000 1.442 262 G CA -0.493 44.600 45.100 -0.013 0.000 0.792 262 G HN -0.017 nan 8.290 nan 0.000 0.491 263 E N -0.829 119.362 120.200 -0.015 0.000 2.112 263 E HA 0.019 4.369 4.350 0.000 0.000 0.190 263 E C 1.155 177.735 176.600 -0.034 0.000 0.979 263 E CA 1.536 57.925 56.400 -0.019 0.000 0.814 263 E CB 0.259 29.948 29.700 -0.019 0.000 0.762 263 E HN 0.604 nan 8.360 nan 0.000 0.460 264 T N -1.918 112.608 114.554 -0.047 0.000 2.893 264 T HA 0.324 4.674 4.350 0.000 0.000 0.291 264 T C 0.794 175.437 174.700 -0.094 0.000 1.028 264 T CA -0.790 61.274 62.100 -0.060 0.000 0.995 264 T CB 1.980 70.815 68.868 -0.056 0.000 1.051 264 T HN -0.106 nan 8.240 nan 0.000 0.470 265 I N 2.514 123.016 120.570 -0.115 0.000 2.226 265 I HA 0.039 4.209 4.170 0.000 0.000 0.245 265 I C 2.582 178.552 176.117 -0.245 0.000 1.100 265 I CA 2.114 63.293 61.300 -0.202 0.000 1.374 265 I CB -0.880 37.002 38.000 -0.196 0.000 1.057 265 I HN 0.917 nan 8.210 nan 0.000 0.413 266 A N 0.082 122.800 122.820 -0.169 0.000 1.884 266 A HA -0.363 3.957 4.320 0.000 0.000 0.219 266 A C 2.423 179.916 177.584 -0.152 0.000 1.197 266 A CA 2.409 54.355 52.037 -0.152 0.000 0.637 266 A CB -1.116 17.824 19.000 -0.100 0.000 0.827 266 A HN 0.668 nan 8.150 nan 0.000 0.450 267 E N -0.323 119.804 120.200 -0.122 0.000 2.051 267 E HA -0.116 4.235 4.350 0.000 0.000 0.192 267 E C 2.201 178.727 176.600 -0.122 0.000 0.991 267 E CA 1.107 57.448 56.400 -0.098 0.000 0.799 267 E CB -0.316 29.343 29.700 -0.069 0.000 0.748 267 E HN 0.523 nan 8.360 nan 0.000 0.449 268 A N 1.314 124.044 122.820 -0.151 0.000 1.892 268 A HA -0.197 4.123 4.320 0.000 0.000 0.218 268 A C 2.262 179.703 177.584 -0.238 0.000 1.188 268 A CA 1.539 53.477 52.037 -0.165 0.000 0.631 268 A CB -0.821 18.087 19.000 -0.153 0.000 0.822 268 A HN 0.346 nan 8.150 nan 0.000 0.447 269 L N -0.959 120.058 121.223 -0.344 0.000 2.093 269 L HA -0.152 4.188 4.340 0.000 0.000 0.208 269 L C 2.987 179.747 176.870 -0.182 0.000 1.085 269 L CA 0.927 55.573 54.840 -0.323 0.000 0.755 269 L CB -0.415 41.441 42.059 -0.339 0.000 0.904 269 L HN 0.436 nan 8.230 nan 0.000 0.435 270 A N -0.005 122.728 122.820 -0.145 0.000 2.121 270 A HA -0.162 4.158 4.320 0.000 0.000 0.218 270 A C 1.560 179.097 177.584 -0.078 0.000 1.154 270 A CA 1.558 53.539 52.037 -0.093 0.000 0.679 270 A CB -0.678 18.277 19.000 -0.076 0.000 0.795 270 A HN 0.583 nan 8.150 nan 0.000 0.458 271 N N -0.689 117.949 118.700 -0.102 0.000 2.235 271 N HA 0.351 5.091 4.740 0.000 0.000 0.209 271 N C 1.090 176.536 175.510 -0.107 0.000 1.122 271 N CA 0.401 53.401 53.050 -0.083 0.000 0.845 271 N CB 0.404 38.842 38.487 -0.082 0.000 1.004 271 N HN 0.409 nan 8.380 nan 0.000 0.499 272 A N 0.906 123.641 122.820 -0.142 0.000 2.132 272 A HA 0.075 4.395 4.320 0.000 0.000 0.213 272 A C 2.476 180.081 177.584 0.036 0.000 1.154 272 A CA 0.745 52.668 52.037 -0.191 0.000 0.753 272 A CB -0.402 18.453 19.000 -0.242 0.000 0.826 272 A HN 0.374 nan 8.150 nan 0.000 0.469 273 R N 0.284 120.802 120.500 0.030 0.000 2.073 273 R HA -0.138 4.202 4.340 0.000 0.000 0.234 273 R C 2.304 178.663 176.300 0.097 0.000 1.134 273 R CA 2.320 58.460 56.100 0.067 0.000 0.952 273 R CB -1.417 28.906 30.300 0.038 0.000 0.850 273 R HN 0.444 nan 8.270 nan 0.000 0.433 274 K N 0.249 120.698 120.400 0.082 0.000 2.034 274 K HA -0.033 4.287 4.320 0.000 0.000 0.214 274 K C 2.406 179.087 176.600 0.134 0.000 1.051 274 K CA 1.995 58.336 56.287 0.090 0.000 0.931 274 K CB -0.743 31.795 32.500 0.063 0.000 0.715 274 K HN 0.588 nan 8.250 nan 0.000 0.446 275 L N -0.096 121.226 121.223 0.165 0.000 2.270 275 L HA 0.084 4.424 4.340 0.000 0.000 0.210 275 L C 2.694 179.779 176.870 0.358 0.000 1.104 275 L CA 1.064 56.029 54.840 0.209 0.000 0.804 275 L CB -0.331 41.669 42.059 -0.098 0.000 0.937 275 L HN 0.353 nan 8.230 nan 0.000 0.450 276 E N 0.590 120.981 120.200 0.319 0.000 2.110 276 E HA -0.236 4.114 4.350 0.000 0.000 0.193 276 E C 2.296 179.014 176.600 0.197 0.000 0.988 276 E CA 1.448 58.014 56.400 0.278 0.000 0.804 276 E CB 0.060 29.913 29.700 0.256 0.000 0.745 276 E HN 0.621 nan 8.360 nan 0.000 0.458 277 E N 1.485 121.785 120.200 0.168 0.000 2.274 277 E HA -0.138 4.212 4.350 0.000 0.000 0.194 277 E C 1.629 178.306 176.600 0.128 0.000 0.996 277 E CA 0.994 57.469 56.400 0.124 0.000 0.840 277 E CB -0.441 nan 29.700 nan 0.000 0.772 277 E HN 0.128 nan 8.360 nan 0.000 0.491 278 K N -1.734 118.775 120.400 0.181 0.000 2.459 278 K HA 0.259 4.579 4.320 0.000 0.000 0.193 278 K C 1.254 177.913 176.600 0.097 0.000 1.030 278 K CA 0.506 56.898 56.287 0.175 0.000 1.026 278 K CB 0.546 33.216 32.500 0.282 0.000 0.809 278 K HN 0.448 nan 8.250 nan 0.000 0.504 279 G N 0.279 109.142 108.800 0.105 0.000 2.192 279 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 279 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 279 G C -0.099 174.769 174.900 -0.054 0.000 0.999 279 G CA -0.694 44.406 45.100 0.000 0.000 0.659 279 G HN 0.100 nan 8.290 nan 0.000 0.503 280 F N 0.981 120.946 119.950 0.025 0.000 2.406 280 F HA 0.763 5.290 4.527 0.000 0.000 0.327 280 F C 1.315 177.091 175.800 -0.040 0.000 1.153 280 F CA -0.075 57.896 58.000 -0.048 0.000 1.218 280 F CB 0.729 39.650 39.000 -0.133 0.000 1.215 280 F HN 0.047 nan 8.300 nan 0.000 0.570 281 R N 0.077 120.632 120.500 0.090 0.000 2.943 281 R HA 0.639 4.979 4.340 0.000 0.000 0.246 281 R C -1.817 174.389 176.300 -0.156 0.000 1.201 281 R CA -0.940 55.200 56.100 0.068 0.000 1.056 281 R CB 1.051 31.401 30.300 0.083 0.000 1.243 281 R HN 0.506 nan 8.270 nan 0.000 0.498 282 Y N -1.284 118.983 120.300 -0.055 0.000 2.524 282 Y HA 0.452 5.002 4.550 0.000 0.000 0.347 282 Y C -0.528 175.180 175.900 -0.320 0.000 1.005 282 Y CA -0.633 57.302 58.100 -0.275 0.000 1.025 282 Y CB 2.789 40.920 38.460 -0.548 0.000 1.275 282 Y HN 0.416 nan 8.280 nan 0.000 0.460 283 S N 2.592 118.148 115.700 -0.241 0.000 2.596 283 S HA 0.543 5.014 4.470 0.000 0.000 0.318 283 S C -1.659 172.664 174.600 -0.461 0.000 1.097 283 S CA -0.449 57.605 58.200 -0.243 0.000 1.080 283 S CB 0.037 63.175 63.200 -0.103 0.000 0.991 283 S HN 0.491 nan 8.310 nan 0.000 0.471 284 Y N 2.750 122.961 120.300 -0.148 0.000 2.308 284 Y HA 0.430 4.980 4.550 0.000 0.000 0.329 284 Y C 0.443 176.170 175.900 -0.289 0.000 1.111 284 Y CA -0.525 57.451 58.100 -0.207 0.000 1.179 284 Y CB 1.072 39.452 38.460 -0.133 0.000 1.201 284 Y HN 0.626 nan 8.280 nan 0.000 0.483 285 D N 2.912 123.192 120.400 -0.200 0.000 2.481 285 D HA 0.266 4.907 4.640 0.000 0.000 0.246 285 D C -0.983 175.320 176.300 0.006 0.000 1.109 285 D CA -0.664 53.242 54.000 -0.157 0.000 0.845 285 D CB 0.798 41.405 40.800 -0.321 0.000 1.160 285 D HN 0.245 nan 8.370 nan 0.000 0.534 286 M N 4.197 123.875 119.600 0.130 0.000 2.429 286 M HA 0.171 4.651 4.480 0.000 0.000 0.334 286 M C -0.128 176.253 176.300 0.136 0.000 1.560 286 M CA -0.157 55.235 55.300 0.154 0.000 1.291 286 M CB -0.318 32.431 32.600 0.249 0.000 1.754 286 M HN 0.469 nan 8.290 nan 0.000 0.456 287 L N 2.916 124.175 121.223 0.059 0.000 2.559 287 L HA 0.347 4.687 4.340 0.000 0.000 0.282 287 L C 0.970 177.868 176.870 0.046 0.000 1.232 287 L CA 0.460 55.325 54.840 0.041 0.000 0.885 287 L CB 0.066 42.133 42.059 0.013 0.000 1.131 287 L HN 0.904 nan 8.230 nan 0.000 0.498 288 G N 2.650 111.442 108.800 -0.014 0.000 2.306 288 G HA2 0.338 4.298 3.960 0.000 0.000 0.340 288 G HA3 0.338 4.298 3.960 0.000 0.000 0.340 288 G C -1.514 173.139 174.900 -0.411 0.000 1.630 288 G CA -0.497 44.498 45.100 -0.174 0.000 0.937 288 G HN 0.773 nan 8.290 nan 0.000 0.693 289 E N 0.088 120.118 120.200 -0.284 0.000 2.439 289 E HA 0.660 5.010 4.350 0.000 0.000 0.279 289 E C 0.344 176.946 176.600 0.004 0.000 1.077 289 E CA -0.654 55.651 56.400 -0.159 0.000 0.849 289 E CB 1.239 30.961 29.700 0.037 0.000 1.408 289 E HN 2.478 nan 8.360 nan 0.000 0.457 290 A N -0.414 122.448 122.820 0.071 0.000 2.739 290 A HA -0.015 4.305 4.320 0.000 0.000 0.296 290 A C 0.595 178.286 177.584 0.179 0.000 1.488 290 A CA 0.754 52.880 52.037 0.147 0.000 0.746 290 A CB -2.331 16.758 19.000 0.148 0.000 1.047 290 A HN 1.504 nan 8.150 nan 0.000 0.477 291 A N -0.424 122.525 122.820 0.214 0.000 2.566 291 A HA 0.427 4.747 4.320 0.000 0.000 0.245 291 A C 1.256 178.930 177.584 0.149 0.000 1.056 291 A CA 0.788 52.978 52.037 0.255 0.000 0.757 291 A CB -0.049 19.115 19.000 0.272 0.000 0.979 291 A HN 1.212 nan 8.150 nan 0.000 0.508 292 L N 2.056 123.345 121.223 0.109 0.000 2.354 292 L HA 0.107 4.447 4.340 0.000 0.000 0.212 292 L C 1.379 178.270 176.870 0.035 0.000 1.091 292 L CA 1.073 55.956 54.840 0.072 0.000 0.828 292 L CB -0.362 41.735 42.059 0.063 0.000 0.973 292 L HN 0.902 nan 8.230 nan 0.000 0.461 293 T N -4.900 109.663 114.554 0.016 0.000 2.916 293 T HA 0.605 4.956 4.350 0.000 0.000 0.292 293 T C 0.900 175.581 174.700 -0.033 0.000 1.064 293 T CA -0.143 61.950 62.100 -0.012 0.000 1.011 293 T CB 2.362 71.219 68.868 -0.018 0.000 1.152 293 T HN -0.048 nan 8.240 nan 0.000 0.510 294 A N 0.761 123.554 122.820 -0.045 0.000 1.940 294 A HA 0.184 4.505 4.320 0.000 0.000 0.219 294 A C 2.510 180.063 177.584 -0.052 0.000 1.176 294 A CA 2.066 54.070 52.037 -0.054 0.000 0.631 294 A CB -1.489 17.483 19.000 -0.046 0.000 0.814 294 A HN 1.302 nan 8.150 nan 0.000 0.446 295 A N -0.209 122.578 122.820 -0.055 0.000 1.897 295 A HA -0.123 4.197 4.320 0.000 0.000 0.215 295 A C 1.773 179.286 177.584 -0.119 0.000 1.181 295 A CA 1.714 53.707 52.037 -0.073 0.000 0.620 295 A CB -0.525 18.437 19.000 -0.064 0.000 0.821 295 A HN 0.435 nan 8.150 nan 0.000 0.443 296 D N 0.299 120.625 120.400 -0.123 0.000 2.104 296 D HA -0.115 4.525 4.640 0.000 0.000 0.194 296 D C 2.179 178.319 176.300 -0.267 0.000 0.994 296 D CA 1.755 55.621 54.000 -0.222 0.000 0.830 296 D CB -0.368 40.375 40.800 -0.094 0.000 0.959 296 D HN 0.427 nan 8.370 nan 0.000 0.452 297 A N 0.342 123.125 122.820 -0.061 0.000 1.929 297 A HA -0.162 4.159 4.320 0.000 0.000 0.216 297 A C 2.108 179.688 177.584 -0.006 0.000 1.176 297 A CA 1.447 53.514 52.037 0.050 0.000 0.628 297 A CB -0.451 18.574 19.000 0.043 0.000 0.816 297 A HN 0.108 nan 8.150 nan 0.000 0.444 298 Q N 0.402 120.170 119.800 -0.054 0.000 2.050 298 Q HA -0.064 4.277 4.340 0.000 0.000 0.202 298 Q C 2.011 177.958 176.000 -0.088 0.000 0.980 298 Q CA 2.403 58.175 55.803 -0.052 0.000 0.840 298 Q CB -0.703 28.004 28.738 -0.052 0.000 0.898 298 Q HN 0.522 nan 8.270 nan 0.000 0.424 299 A N -0.841 121.876 122.820 -0.172 0.000 1.930 299 A HA -0.144 4.176 4.320 0.000 0.000 0.217 299 A C 1.831 179.277 177.584 -0.231 0.000 1.175 299 A CA 1.369 53.274 52.037 -0.220 0.000 0.627 299 A CB -0.879 17.938 19.000 -0.304 0.000 0.815 299 A HN 0.504 nan 8.150 nan 0.000 0.443 300 Y N -1.185 119.000 120.300 -0.192 0.000 2.181 300 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 300 Y C 2.422 178.058 175.900 -0.440 0.000 1.146 300 Y CA 1.525 59.394 58.100 -0.385 0.000 1.164 300 Y CB -0.722 37.494 38.460 -0.407 0.000 0.982 300 Y HN 0.376 nan 8.280 nan 0.000 0.515 301 M N -0.415 119.151 119.600 -0.057 0.000 2.108 301 M HA -0.158 4.322 4.480 0.000 0.000 0.261 301 M C 1.860 178.178 176.300 0.029 0.000 1.066 301 M CA 1.592 56.903 55.300 0.018 0.000 1.107 301 M CB -0.706 31.916 32.600 0.038 0.000 1.356 301 M HN 0.020 nan 8.290 nan 0.000 0.406 302 V N -1.131 118.777 119.914 -0.010 0.000 2.488 302 V HA -0.145 3.975 4.120 0.000 0.000 0.246 302 V C 2.427 178.531 176.094 0.017 0.000 1.046 302 V CA 1.712 64.016 62.300 0.007 0.000 1.053 302 V CB -0.901 30.914 31.823 -0.014 0.000 0.679 302 V HN 0.653 nan 8.190 nan 0.000 0.458 303 S N -0.942 114.748 115.700 -0.017 0.000 2.382 303 S HA -0.193 4.277 4.470 0.000 0.000 0.228 303 S C 2.012 176.680 174.600 0.112 0.000 1.027 303 S CA 1.538 59.744 58.200 0.011 0.000 0.991 303 S CB -0.308 62.881 63.200 -0.018 0.000 0.823 303 S HN 0.586 nan 8.310 nan 0.000 0.469 304 Y N 1.820 122.141 120.300 0.034 0.000 2.220 304 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 304 Y C 2.627 178.508 175.900 -0.033 0.000 1.129 304 Y CA 0.686 58.788 58.100 0.004 0.000 1.161 304 Y CB -1.136 37.332 38.460 0.013 0.000 0.997 304 Y HN 0.411 nan 8.280 nan 0.000 0.522 305 Q N -0.110 119.769 119.800 0.131 0.000 2.061 305 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 305 Q C 2.321 178.312 176.000 -0.014 0.000 0.984 305 Q CA 1.969 57.777 55.803 0.009 0.000 0.846 305 Q CB -0.302 28.455 28.738 0.031 0.000 0.902 305 Q HN 0.557 nan 8.270 nan 0.000 0.421 306 Q N 0.315 120.154 119.800 0.065 0.000 2.061 306 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 306 Q C 2.032 178.047 176.000 0.024 0.000 0.984 306 Q CA 1.587 57.441 55.803 0.085 0.000 0.846 306 Q CB -0.230 28.539 28.738 0.051 0.000 0.902 306 Q HN 0.371 nan 8.270 nan 0.000 0.421 307 A N 0.825 123.649 122.820 0.006 0.000 1.908 307 A HA -0.180 4.141 4.320 0.000 0.000 0.218 307 A C 2.034 179.555 177.584 -0.106 0.000 1.181 307 A CA 1.518 53.528 52.037 -0.046 0.000 0.627 307 A CB -0.715 18.291 19.000 0.009 0.000 0.818 307 A HN 0.537 nan 8.150 nan 0.000 0.445 308 I N -1.353 119.146 120.570 -0.118 0.000 2.252 308 I HA -0.231 3.939 4.170 0.000 0.000 0.245 308 I C 2.483 178.365 176.117 -0.391 0.000 1.102 308 I CA 1.132 62.311 61.300 -0.201 0.000 1.385 308 I CB -0.522 37.380 38.000 -0.163 0.000 1.064 308 I HN 0.392 nan 8.210 nan 0.000 0.414 309 H N 0.757 119.676 119.070 -0.252 0.000 2.290 309 H HA -0.126 4.430 4.556 0.000 0.000 0.298 309 H C 2.356 177.419 175.328 -0.441 0.000 1.087 309 H CA 1.808 57.634 56.048 -0.370 0.000 1.291 309 H CB -0.395 29.320 29.762 -0.079 0.000 1.369 309 H HN 0.351 nan 8.280 nan 0.000 0.492 310 A N 0.621 123.355 122.820 -0.145 0.000 1.898 310 A HA -0.083 4.237 4.320 0.000 0.000 0.216 310 A C 2.729 180.173 177.584 -0.234 0.000 1.181 310 A CA 1.233 53.167 52.037 -0.172 0.000 0.620 310 A CB -0.694 18.213 19.000 -0.154 0.000 0.819 310 A HN 0.292 nan 8.150 nan 0.000 0.442 311 I N -0.338 120.078 120.570 -0.257 0.000 2.202 311 I HA -0.149 4.021 4.170 0.000 0.000 0.242 311 I C 2.700 178.698 176.117 -0.198 0.000 1.091 311 I CA 1.141 62.320 61.300 -0.202 0.000 1.368 311 I CB -0.535 37.399 38.000 -0.110 0.000 1.058 311 I HN 0.368 nan 8.210 nan 0.000 0.410 312 G N 0.594 109.151 108.800 -0.405 0.000 2.422 312 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 312 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 312 G C 1.753 176.510 174.900 -0.238 0.000 1.146 312 G CA 0.645 45.453 45.100 -0.486 0.000 0.769 312 G HN 0.291 nan 8.290 nan 0.000 0.547 313 K N 0.283 120.506 120.400 -0.296 0.000 2.103 313 K HA 0.156 4.476 4.320 0.000 0.000 0.204 313 K C 2.855 179.443 176.600 -0.020 0.000 1.052 313 K CA 0.871 57.135 56.287 -0.037 0.000 0.945 313 K CB -0.106 32.373 32.500 -0.035 0.000 0.722 313 K HN 0.265 nan 8.250 nan 0.000 0.443 314 A N 0.407 123.188 122.820 -0.065 0.000 1.970 314 A HA -0.106 4.214 4.320 0.000 0.000 0.216 314 A C 2.088 179.678 177.584 0.010 0.000 1.170 314 A CA 1.581 53.597 52.037 -0.034 0.000 0.645 314 A CB -0.458 18.499 19.000 -0.071 0.000 0.816 314 A HN 0.254 nan 8.150 nan 0.000 0.447 315 S N 0.146 115.858 115.700 0.021 0.000 2.368 315 S HA -0.242 4.228 4.470 0.000 0.000 0.225 315 S C 1.140 175.785 174.600 0.075 0.000 1.030 315 S CA 1.374 59.612 58.200 0.064 0.000 0.999 315 S CB -0.610 62.639 63.200 0.083 0.000 0.844 315 S HN 0.725 nan 8.310 nan 0.000 0.459 316 N N -0.081 118.670 118.700 0.084 0.000 2.727 316 N HA -0.212 4.528 4.740 0.000 0.000 0.249 316 N C 0.579 176.139 175.510 0.083 0.000 1.048 316 N CA 0.619 53.720 53.050 0.084 0.000 0.714 316 N CB -1.522 37.000 38.487 0.059 0.000 0.959 316 N HN 0.885 nan 8.380 nan 0.000 0.544 317 G N -0.405 108.456 108.800 0.100 0.000 2.176 317 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 317 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 317 G C 0.769 175.719 174.900 0.084 0.000 0.979 317 G CA 0.567 45.721 45.100 0.090 0.000 0.641 317 G HN 0.580 nan 8.290 nan 0.000 0.530 318 R N 0.573 121.124 120.500 0.085 0.000 2.241 318 R HA 0.299 4.639 4.340 0.000 0.000 0.224 318 R C 1.836 178.188 176.300 0.086 0.000 1.101 318 R CA 1.214 57.363 56.100 0.082 0.000 0.995 318 R CB -0.258 30.093 30.300 0.085 0.000 0.870 318 R HN 1.661 nan 8.270 nan 0.000 0.463 319 G N 0.423 109.278 108.800 0.091 0.000 2.728 319 G HA2 -0.265 3.695 3.960 0.000 0.000 0.294 319 G HA3 -0.265 3.695 3.960 0.000 0.000 0.294 319 G C 0.554 175.466 174.900 0.019 0.000 1.342 319 G CA -0.184 44.963 45.100 0.078 0.000 0.866 319 G HN 0.290 nan 8.290 nan 0.000 0.534 320 I N -2.855 117.646 120.570 -0.114 0.000 2.676 320 I HA 0.076 4.246 4.170 0.000 0.000 0.259 320 I C 2.135 178.039 176.117 -0.354 0.000 1.194 320 I CA 1.455 62.584 61.300 -0.285 0.000 1.473 320 I CB -0.329 37.341 38.000 -0.549 0.000 1.096 320 I HN 0.525 nan 8.210 nan 0.000 0.443 321 Y N 1.514 121.748 120.300 -0.110 0.000 2.205 321 Y HA 0.074 4.625 4.550 0.000 0.000 0.292 321 Y C 2.725 178.612 175.900 -0.021 0.000 1.119 321 Y CA 0.803 58.823 58.100 -0.133 0.000 1.117 321 Y CB -0.101 38.223 38.460 -0.226 0.000 1.037 321 Y HN 0.016 nan 8.280 nan 0.000 0.510 322 E N 0.306 120.598 120.200 0.154 0.000 2.170 322 E HA 0.065 4.415 4.350 0.000 0.000 0.191 322 E C 1.127 177.794 176.600 0.111 0.000 0.981 322 E CA 0.558 57.031 56.400 0.121 0.000 0.830 322 E CB -0.473 29.288 29.700 0.102 0.000 0.775 322 E HN 0.331 nan 8.360 nan 0.000 0.470 323 G N 3.105 111.963 108.800 0.097 0.000 2.537 323 G HA2 0.297 4.257 3.960 0.000 0.000 0.273 323 G HA3 0.297 4.257 3.960 0.000 0.000 0.273 323 G C -2.390 172.577 174.900 0.111 0.000 1.189 323 G CA -0.962 44.200 45.100 0.104 0.000 0.881 323 G HN -0.077 nan 8.290 nan 0.000 0.535 324 P HA 0.283 nan 4.420 nan 0.000 0.272 324 P C 0.236 177.611 177.300 0.125 0.000 1.230 324 P CA 0.037 63.238 63.100 0.169 0.000 0.788 324 P CB 1.473 33.342 31.700 0.282 0.000 0.949 325 G N 0.540 109.400 108.800 0.100 0.000 3.042 325 G HA2 0.662 4.622 3.960 0.000 0.000 0.278 325 G HA3 0.662 4.622 3.960 0.000 0.000 0.278 325 G C -1.477 173.471 174.900 0.079 0.000 1.371 325 G CA -0.797 44.349 45.100 0.077 0.000 1.009 325 G HN 0.569 nan 8.290 nan 0.000 0.523 326 I N -0.497 120.093 120.570 0.033 0.000 2.740 326 I HA 0.633 4.803 4.170 0.000 0.000 0.303 326 I C -0.590 175.487 176.117 -0.067 0.000 1.044 326 I CA -0.712 60.579 61.300 -0.015 0.000 1.064 326 I CB 2.282 40.258 38.000 -0.041 0.000 1.249 326 I HN 0.405 nan 8.210 nan 0.000 0.433 327 S N 6.750 122.378 115.700 -0.121 0.000 2.482 327 S HA 0.689 5.159 4.470 0.000 0.000 0.303 327 S C -0.706 173.783 174.600 -0.186 0.000 1.091 327 S CA -0.562 57.588 58.200 -0.082 0.000 1.057 327 S CB 1.545 64.767 63.200 0.037 0.000 1.031 327 S HN 0.497 nan 8.310 nan 0.000 0.485 328 I N -0.543 119.905 120.570 -0.202 0.000 2.828 328 I HA 0.665 4.835 4.170 0.000 0.000 0.302 328 I C -1.150 174.921 176.117 -0.078 0.000 1.101 328 I CA -1.015 60.058 61.300 -0.378 0.000 1.031 328 I CB 1.957 39.569 38.000 -0.648 0.000 1.231 328 I HN 0.265 nan 8.210 nan 0.000 0.427 329 K N 4.306 124.734 120.400 0.048 0.000 2.307 329 K HA 0.474 4.794 4.320 0.000 0.000 0.263 329 K C 0.419 177.018 176.600 -0.002 0.000 0.973 329 K CA -0.647 55.673 56.287 0.055 0.000 0.846 329 K CB 2.335 34.890 32.500 0.091 0.000 1.100 329 K HN 0.667 nan 8.250 nan 0.000 0.438 330 L N 1.379 122.528 121.223 -0.122 0.000 2.187 330 L HA -0.233 4.107 4.340 0.000 0.000 0.213 330 L C 2.328 178.837 176.870 -0.602 0.000 1.100 330 L CA 1.386 56.031 54.840 -0.324 0.000 0.765 330 L CB -0.467 41.347 42.059 -0.409 0.000 0.904 330 L HN 0.703 nan 8.230 nan 0.000 0.437 331 S N 0.063 115.478 115.700 -0.476 0.000 2.423 331 S HA -0.122 4.348 4.470 0.000 0.000 0.231 331 S C 2.098 176.659 174.600 -0.065 0.000 1.014 331 S CA 0.745 58.810 58.200 -0.226 0.000 0.965 331 S CB -0.271 63.011 63.200 0.136 0.000 0.785 331 S HN 0.351 nan 8.310 nan 0.000 0.495 332 A N 1.177 123.932 122.820 -0.108 0.000 2.067 332 A HA 0.328 4.648 4.320 0.000 0.000 0.219 332 A C 2.077 179.699 177.584 0.062 0.000 1.158 332 A CA 0.870 52.801 52.037 -0.177 0.000 0.661 332 A CB -0.510 18.194 19.000 -0.493 0.000 0.801 332 A HN 0.582 nan 8.150 nan 0.000 0.452 333 L N -2.093 119.159 121.223 0.048 0.000 2.616 333 L HA 0.218 4.558 4.340 0.000 0.000 0.229 333 L C 0.505 177.459 176.870 0.140 0.000 1.110 333 L CA -0.016 54.885 54.840 0.102 0.000 0.884 333 L CB 0.114 42.234 42.059 0.102 0.000 1.115 333 L HN 0.511 nan 8.230 nan 0.000 0.481 334 H N 0.468 119.555 119.070 0.029 0.000 2.759 334 H HA 0.354 4.910 4.556 0.000 0.000 0.354 334 H C -2.683 172.722 175.328 0.128 0.000 1.074 334 H CA -1.999 54.099 56.048 0.083 0.000 1.226 334 H CB 2.353 32.187 29.762 0.121 0.000 1.648 334 H HN -0.268 nan 8.280 nan 0.000 0.529 335 P HA 0.072 nan 4.420 nan 0.000 0.271 335 P C -0.435 176.897 177.300 0.054 0.000 1.220 335 P CA -0.025 63.038 63.100 -0.061 0.000 0.768 335 P CB 0.613 32.234 31.700 -0.133 0.000 0.848 336 R N 1.110 121.689 120.500 0.133 0.000 3.422 336 R HA -0.245 4.095 4.340 0.000 0.000 0.267 336 R C 0.807 177.260 176.300 0.254 0.000 1.074 336 R CA 0.418 56.613 56.100 0.159 0.000 0.718 336 R CB -3.184 27.176 30.300 0.101 0.000 1.157 336 R HN 0.607 nan 8.270 nan 0.000 0.440 337 Y N 1.642 122.051 120.300 0.183 0.000 2.181 337 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 337 Y C 2.356 178.324 175.900 0.114 0.000 1.179 337 Y CA 2.393 60.609 58.100 0.192 0.000 1.179 337 Y CB -0.355 38.196 38.460 0.153 0.000 0.973 337 Y HN 0.434 nan 8.280 nan 0.000 0.519 338 S N -0.205 115.536 115.700 0.069 0.000 2.402 338 S HA -0.215 4.255 4.470 0.000 0.000 0.233 338 S C 1.770 176.318 174.600 -0.087 0.000 1.030 338 S CA 1.593 59.755 58.200 -0.063 0.000 1.003 338 S CB -0.404 62.810 63.200 0.023 0.000 0.813 338 S HN 0.601 nan 8.310 nan 0.000 0.477 339 R N 0.918 121.409 120.500 -0.015 0.000 2.543 339 R HA 0.486 4.826 4.340 0.000 0.000 0.323 339 R C 0.275 176.584 176.300 0.016 0.000 1.002 339 R CA 0.234 56.329 56.100 -0.008 0.000 1.106 339 R CB 0.565 30.875 30.300 0.018 0.000 1.280 339 R HN 0.448 nan 8.270 nan 0.000 0.549 340 A N 1.453 124.290 122.820 0.028 0.000 2.445 340 A HA 0.106 4.426 4.320 0.000 0.000 0.242 340 A C 0.219 177.816 177.584 0.022 0.000 1.075 340 A CA 0.058 52.143 52.037 0.080 0.000 0.777 340 A CB 0.430 19.518 19.000 0.146 0.000 1.013 340 A HN 0.112 nan 8.150 nan 0.000 0.493 341 Q N 0.293 120.126 119.800 0.056 0.000 2.227 341 Q HA 0.140 4.481 4.340 0.000 0.000 0.245 341 Q C 0.526 176.573 176.000 0.078 0.000 0.926 341 Q CA -0.419 55.425 55.803 0.069 0.000 0.895 341 Q CB 0.907 29.694 28.738 0.082 0.000 1.230 341 Q HN 0.861 nan 8.270 nan 0.000 0.450 342 Y N 2.655 122.946 120.300 -0.015 0.000 2.102 342 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 342 Y C 1.344 177.240 175.900 -0.006 0.000 1.178 342 Y CA 2.506 60.597 58.100 -0.015 0.000 1.146 342 Y CB 0.210 38.660 38.460 -0.017 0.000 0.968 342 Y HN 0.666 nan 8.280 nan 0.000 0.504 343 D N -0.304 120.178 120.400 0.136 0.000 2.117 343 D HA -0.148 4.492 4.640 0.000 0.000 0.197 343 D C 2.269 178.556 176.300 -0.021 0.000 0.987 343 D CA 1.363 55.394 54.000 0.053 0.000 0.829 343 D CB -0.276 40.601 40.800 0.128 0.000 0.961 343 D HN 0.412 nan 8.370 nan 0.000 0.460 344 R N 0.228 120.740 120.500 0.021 0.000 2.153 344 R HA 0.003 4.343 4.340 0.000 0.000 0.218 344 R C 2.283 178.577 176.300 -0.009 0.000 1.072 344 R CA 0.208 56.350 56.100 0.070 0.000 0.990 344 R CB -0.000 30.402 30.300 0.170 0.000 0.889 344 R HN 0.080 nan 8.270 nan 0.000 0.452 345 V N 1.017 120.818 119.914 -0.190 0.000 2.307 345 V HA -0.260 3.860 4.120 0.000 0.000 0.245 345 V C 2.391 178.399 176.094 -0.143 0.000 1.045 345 V CA 1.457 63.562 62.300 -0.325 0.000 1.024 345 V CB -0.281 31.397 31.823 -0.242 0.000 0.651 345 V HN 0.242 nan 8.190 nan 0.000 0.449 346 M N -0.464 119.010 119.600 -0.210 0.000 2.159 346 M HA -0.158 4.322 4.480 0.000 0.000 0.263 346 M C 2.099 178.394 176.300 -0.008 0.000 1.063 346 M CA 1.527 56.727 55.300 -0.167 0.000 1.110 346 M CB -1.220 31.140 32.600 -0.399 0.000 1.374 346 M HN 0.438 nan 8.290 nan 0.000 0.411 347 E N -0.562 119.637 120.200 -0.002 0.000 2.107 347 E HA -0.143 4.207 4.350 0.000 0.000 0.191 347 E C 1.747 178.406 176.600 0.099 0.000 0.982 347 E CA 0.993 57.426 56.400 0.056 0.000 0.809 347 E CB 0.218 29.951 29.700 0.054 0.000 0.756 347 E HN 0.602 nan 8.360 nan 0.000 0.459 348 E N -0.072 120.206 120.200 0.129 0.000 2.279 348 E HA 0.084 4.434 4.350 0.000 0.000 0.199 348 E C 2.049 178.761 176.600 0.188 0.000 0.893 348 E CA -0.157 56.350 56.400 0.178 0.000 0.978 348 E CB 0.089 29.955 29.700 0.275 0.000 0.964 348 E HN 0.054 nan 8.360 nan 0.000 0.486 349 L N 0.757 122.094 121.223 0.190 0.000 2.027 349 L HA -0.157 4.183 4.340 0.000 0.000 0.206 349 L C 2.527 179.455 176.870 0.096 0.000 1.074 349 L CA 1.345 56.270 54.840 0.142 0.000 0.745 349 L CB -0.182 41.906 42.059 0.048 0.000 0.898 349 L HN 0.199 nan 8.230 nan 0.000 0.433 350 Y N 1.263 121.570 120.300 0.012 0.000 2.128 350 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 350 Y C -0.618 175.299 175.900 0.029 0.000 1.154 350 Y CA 1.912 60.020 58.100 0.013 0.000 1.149 350 Y CB -1.385 37.067 38.460 -0.013 0.000 0.976 350 Y HN 0.204 nan 8.280 nan 0.000 0.505 351 P HA -0.156 nan 4.420 nan 0.000 0.218 351 P C 0.997 178.215 177.300 -0.137 0.000 1.148 351 P CA 2.061 65.091 63.100 -0.117 0.000 0.822 351 P CB -0.071 31.643 31.700 0.024 0.000 0.784 352 R N -1.290 119.167 120.500 -0.072 0.000 2.093 352 R HA -0.010 4.330 4.340 0.000 0.000 0.224 352 R C 2.179 178.436 176.300 -0.071 0.000 1.101 352 R CA 0.631 56.709 56.100 -0.037 0.000 0.979 352 R CB -1.074 29.243 30.300 0.029 0.000 0.877 352 R HN 0.163 nan 8.270 nan 0.000 0.441 353 L N 1.782 122.929 121.223 -0.126 0.000 2.005 353 L HA -0.150 4.190 4.340 0.000 0.000 0.207 353 L C 2.242 178.995 176.870 -0.195 0.000 1.072 353 L CA 1.875 56.641 54.840 -0.124 0.000 0.744 353 L CB -0.469 41.531 42.059 -0.099 0.000 0.895 353 L HN -0.022 nan 8.230 nan 0.000 0.433 354 K N -1.005 119.148 120.400 -0.411 0.000 2.044 354 K HA -0.244 4.076 4.320 0.000 0.000 0.210 354 K C 2.332 178.827 176.600 -0.174 0.000 1.049 354 K CA 1.892 57.968 56.287 -0.352 0.000 0.927 354 K CB -0.399 31.786 32.500 -0.525 0.000 0.713 354 K HN 0.486 nan 8.250 nan 0.000 0.443 355 S N 0.537 116.150 115.700 -0.144 0.000 2.355 355 S HA -0.092 4.378 4.470 0.000 0.000 0.222 355 S C 2.024 176.582 174.600 -0.071 0.000 1.031 355 S CA 1.109 59.258 58.200 -0.086 0.000 0.993 355 S CB -0.278 62.888 63.200 -0.056 0.000 0.859 355 S HN 0.382 nan 8.310 nan 0.000 0.453 356 L N 0.820 122.009 121.223 -0.056 0.000 2.083 356 L HA -0.088 4.252 4.340 0.000 0.000 0.209 356 L C 2.797 179.635 176.870 -0.053 0.000 1.083 356 L CA 1.591 56.406 54.840 -0.043 0.000 0.752 356 L CB -0.993 41.055 42.059 -0.018 0.000 0.899 356 L HN 0.362 nan 8.230 nan 0.000 0.433 357 T N -0.034 114.489 114.554 -0.052 0.000 2.770 357 T HA -0.083 4.267 4.350 0.000 0.000 0.263 357 T C 2.003 176.626 174.700 -0.128 0.000 1.039 357 T CA 0.875 62.960 62.100 -0.025 0.000 1.142 357 T CB -0.171 68.713 68.868 0.027 0.000 0.868 357 T HN 0.164 nan 8.240 nan 0.000 0.435 358 L N 0.503 121.643 121.223 -0.138 0.000 2.043 358 L HA -0.131 4.209 4.340 0.000 0.000 0.212 358 L C 2.508 179.247 176.870 -0.219 0.000 1.075 358 L CA 1.144 55.868 54.840 -0.194 0.000 0.752 358 L CB -0.628 41.352 42.059 -0.132 0.000 0.891 358 L HN 0.248 nan 8.230 nan 0.000 0.432 359 L N 0.091 121.229 121.223 -0.143 0.000 2.046 359 L HA -0.139 4.201 4.340 0.000 0.000 0.208 359 L C 2.625 179.463 176.870 -0.054 0.000 1.077 359 L CA 1.970 56.750 54.840 -0.101 0.000 0.747 359 L CB -0.642 41.368 42.059 -0.081 0.000 0.896 359 L HN 0.146 nan 8.230 nan 0.000 0.432 360 A N -0.690 122.084 122.820 -0.075 0.000 1.930 360 A HA -0.207 4.113 4.320 0.000 0.000 0.217 360 A C 2.511 179.989 177.584 -0.177 0.000 1.175 360 A CA 1.505 53.542 52.037 0.000 0.000 0.627 360 A CB -0.640 18.415 19.000 0.092 0.000 0.815 360 A HN 0.443 nan 8.150 nan 0.000 0.443 361 R N -0.124 119.979 120.500 -0.662 0.000 2.115 361 R HA -0.139 4.201 4.340 0.000 0.000 0.230 361 R C 2.084 178.009 176.300 -0.626 0.000 1.111 361 R CA 1.746 57.074 56.100 -1.286 0.000 0.976 361 R CB -0.337 29.062 30.300 -1.500 0.000 0.870 361 R HN 0.730 nan 8.270 nan 0.000 0.445 362 Q N -1.108 118.455 119.800 -0.393 0.000 2.124 362 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 362 Q C 1.194 177.010 176.000 -0.307 0.000 0.977 362 Q CA 1.577 57.172 55.803 -0.346 0.000 0.850 362 Q CB 0.006 28.507 28.738 -0.394 0.000 0.901 362 Q HN 0.477 nan 8.270 nan 0.000 0.429 363 Y N 0.005 120.247 120.300 -0.098 0.000 2.466 363 Y HA 0.008 4.559 4.550 0.000 0.000 0.272 363 Y C -0.020 175.897 175.900 0.028 0.000 1.169 363 Y CA -0.096 57.992 58.100 -0.020 0.000 1.285 363 Y CB 0.545 39.003 38.460 -0.003 0.000 1.078 363 Y HN 0.059 nan 8.280 nan 0.000 0.523 364 D N 1.501 121.990 120.400 0.149 0.000 2.735 364 D HA -0.211 4.429 4.640 0.000 0.000 0.235 364 D C -0.618 175.869 176.300 0.312 0.000 1.175 364 D CA 0.732 54.914 54.000 0.302 0.000 0.683 364 D CB -1.150 39.794 40.800 0.239 0.000 1.008 364 D HN 0.557 nan 8.370 nan 0.000 0.416 365 I N -2.662 118.114 120.570 0.344 0.000 2.646 365 I HA 0.775 4.946 4.170 0.000 0.000 0.299 365 I C 0.992 177.281 176.117 0.287 0.000 1.036 365 I CA -0.940 60.502 61.300 0.236 0.000 1.074 365 I CB 2.103 40.195 38.000 0.153 0.000 1.258 365 I HN 0.044 nan 8.210 nan 0.000 0.430 366 G N 4.689 113.550 108.800 0.102 0.000 2.441 366 G HA2 0.427 4.387 3.960 0.000 0.000 0.243 366 G HA3 0.427 4.387 3.960 0.000 0.000 0.243 366 G C -0.784 174.171 174.900 0.090 0.000 1.281 366 G CA -0.441 44.676 45.100 0.029 0.000 0.854 366 G HN 0.790 nan 8.290 nan 0.000 0.560 367 I N 1.692 122.324 120.570 0.104 0.000 2.439 367 I HA 0.338 4.508 4.170 0.000 0.000 0.283 367 I C -0.939 175.210 176.117 0.054 0.000 1.023 367 I CA -0.992 60.355 61.300 0.078 0.000 1.100 367 I CB 1.544 39.612 38.000 0.114 0.000 1.238 367 I HN 0.478 nan 8.210 nan 0.000 0.445 368 N N 7.214 125.930 118.700 0.026 0.000 2.400 368 N HA 0.485 5.225 4.740 0.000 0.000 0.288 368 N C -1.144 174.381 175.510 0.024 0.000 1.024 368 N CA -0.534 52.541 53.050 0.041 0.000 0.894 368 N CB 1.407 39.923 38.487 0.047 0.000 1.173 368 N HN 0.529 nan 8.380 nan 0.000 0.487 369 I N 2.501 123.100 120.570 0.048 0.000 2.291 369 I HA 0.153 4.323 4.170 0.000 0.000 0.292 369 I C -0.205 175.858 176.117 -0.090 0.000 1.064 369 I CA -0.716 60.591 61.300 0.012 0.000 1.269 369 I CB 0.394 38.473 38.000 0.132 0.000 1.418 369 I HN 0.445 nan 8.210 nan 0.000 0.485 370 D N 5.372 125.754 120.400 -0.031 0.000 2.443 370 D HA 0.216 4.856 4.640 0.000 0.000 0.239 370 D C 0.256 176.503 176.300 -0.088 0.000 1.136 370 D CA 0.231 54.219 54.000 -0.020 0.000 0.879 370 D CB 1.094 41.949 40.800 0.091 0.000 1.195 370 D HN 0.570 nan 8.370 nan 0.000 0.443 371 A N 2.415 125.171 122.820 -0.106 0.000 2.309 371 A HA 0.421 4.741 4.320 0.000 0.000 0.298 371 A C 0.476 178.054 177.584 -0.010 0.000 1.165 371 A CA -0.388 51.586 52.037 -0.105 0.000 0.821 371 A CB 0.782 19.702 19.000 -0.133 0.000 1.102 371 A HN 0.569 nan 8.150 nan 0.000 0.500 372 E N 0.336 120.477 120.200 -0.098 0.000 3.995 372 E HA 0.210 4.560 4.350 0.000 0.000 0.227 372 E C -0.354 175.919 176.600 -0.545 0.000 0.888 372 E CA -0.811 55.348 56.400 -0.402 0.000 1.376 372 E CB 0.001 29.597 29.700 -0.172 0.000 1.869 372 E HN 0.846 nan 8.360 nan 0.000 0.399 373 E N 1.400 121.307 120.200 -0.490 0.000 2.390 373 E HA 0.001 4.351 4.350 0.000 0.000 0.261 373 E C 0.602 177.140 176.600 -0.104 0.000 1.076 373 E CA 0.329 56.552 56.400 -0.294 0.000 0.905 373 E CB 1.277 30.863 29.700 -0.191 0.000 0.984 373 E HN 0.449 nan 8.360 nan 0.000 0.427 374 S N 1.559 117.241 115.700 -0.029 0.000 2.447 374 S HA -0.190 4.280 4.470 0.000 0.000 0.233 374 S C 1.083 175.698 174.600 0.025 0.000 1.006 374 S CA 1.114 59.328 58.200 0.024 0.000 0.957 374 S CB -0.314 62.932 63.200 0.077 0.000 0.773 374 S HN 0.679 nan 8.310 nan 0.000 0.507 375 D N 0.939 121.354 120.400 0.025 0.000 2.363 375 D HA -0.057 4.583 4.640 0.000 0.000 0.220 375 D C 1.622 177.896 176.300 -0.043 0.000 0.994 375 D CA 0.313 54.337 54.000 0.039 0.000 0.890 375 D CB -0.276 40.533 40.800 0.016 0.000 0.906 375 D HN 0.270 nan 8.370 nan 0.000 0.530 376 R N -0.284 120.172 120.500 -0.073 0.000 2.362 376 R HA 0.194 4.534 4.340 0.000 0.000 0.227 376 R C 1.810 178.114 176.300 0.008 0.000 0.905 376 R CA -0.238 55.804 56.100 -0.096 0.000 1.067 376 R CB -0.503 29.726 30.300 -0.118 0.000 1.078 376 R HN 0.218 nan 8.270 nan 0.000 0.516 377 L N 1.925 123.145 121.223 -0.005 0.000 1.990 377 L HA -0.181 4.159 4.340 0.000 0.000 0.213 377 L C 2.004 178.894 176.870 0.034 0.000 1.072 377 L CA 1.982 56.839 54.840 0.027 0.000 0.755 377 L CB -0.254 41.782 42.059 -0.038 0.000 0.889 377 L HN 0.030 nan 8.230 nan 0.000 0.432 378 E N -0.469 119.709 120.200 -0.038 0.000 2.058 378 E HA -0.256 4.094 4.350 0.000 0.000 0.194 378 E C 2.252 178.866 176.600 0.024 0.000 0.997 378 E CA 1.825 58.200 56.400 -0.042 0.000 0.801 378 E CB -0.474 29.191 29.700 -0.058 0.000 0.746 378 E HN 0.581 nan 8.360 nan 0.000 0.450 379 I N 1.333 121.935 120.570 0.054 0.000 2.394 379 I HA -0.221 3.949 4.170 0.000 0.000 0.251 379 I C 2.377 178.589 176.117 0.158 0.000 1.136 379 I CA 1.321 62.683 61.300 0.104 0.000 1.425 379 I CB -0.241 37.805 38.000 0.077 0.000 1.079 379 I HN 0.009 nan 8.210 nan 0.000 0.425 380 S N 0.214 116.038 115.700 0.207 0.000 2.402 380 S HA -0.153 4.317 4.470 0.000 0.000 0.229 380 S C 2.012 176.776 174.600 0.272 0.000 1.021 380 S CA 1.264 59.651 58.200 0.311 0.000 0.974 380 S CB -1.017 62.414 63.200 0.385 0.000 0.800 380 S HN 0.516 nan 8.310 nan 0.000 0.484 381 L N 1.280 122.594 121.223 0.152 0.000 2.093 381 L HA -0.061 4.279 4.340 0.000 0.000 0.208 381 L C 2.307 179.181 176.870 0.006 0.000 1.085 381 L CA 1.346 56.177 54.840 -0.015 0.000 0.755 381 L CB -0.652 41.291 42.059 -0.194 0.000 0.904 381 L HN 0.252 nan 8.230 nan 0.000 0.435 382 D N 0.216 120.645 120.400 0.047 0.000 2.144 382 D HA -0.133 4.508 4.640 0.000 0.000 0.200 382 D C 2.391 178.733 176.300 0.071 0.000 0.978 382 D CA 1.129 55.176 54.000 0.078 0.000 0.833 382 D CB -0.089 40.805 40.800 0.158 0.000 0.961 382 D HN 0.260 nan 8.370 nan 0.000 0.470 383 L N 0.434 121.722 121.223 0.108 0.000 2.027 383 L HA -0.091 4.249 4.340 0.000 0.000 0.206 383 L C 2.574 179.570 176.870 0.211 0.000 1.074 383 L CA 0.525 55.471 54.840 0.176 0.000 0.745 383 L CB -0.273 41.928 42.059 0.236 0.000 0.898 383 L HN 0.077 nan 8.230 nan 0.000 0.433 384 L N 0.095 121.407 121.223 0.149 0.000 2.012 384 L HA -0.274 4.066 4.340 0.000 0.000 0.210 384 L C 2.607 179.544 176.870 0.112 0.000 1.073 384 L CA 1.907 56.793 54.840 0.076 0.000 0.748 384 L CB -0.219 41.725 42.059 -0.191 0.000 0.891 384 L HN 0.360 nan 8.230 nan 0.000 0.431 385 E N 0.558 120.848 120.200 0.151 0.000 2.070 385 E HA -0.326 4.024 4.350 0.000 0.000 0.197 385 E C 2.190 178.956 176.600 0.277 0.000 1.004 385 E CA 2.155 58.700 56.400 0.242 0.000 0.805 385 E CB -0.157 29.683 29.700 0.233 0.000 0.744 385 E HN 0.317 nan 8.360 nan 0.000 0.451 386 K N -0.584 119.904 120.400 0.147 0.000 2.057 386 K HA -0.123 4.197 4.320 0.000 0.000 0.206 386 K C 2.171 178.923 176.600 0.253 0.000 1.050 386 K CA 1.146 57.473 56.287 0.066 0.000 0.935 386 K CB -0.295 31.981 32.500 -0.373 0.000 0.715 386 K HN 0.207 nan 8.250 nan 0.000 0.439 387 L N 1.063 122.501 121.223 0.359 0.000 2.079 387 L HA -0.225 4.115 4.340 0.000 0.000 0.210 387 L C 1.941 178.933 176.870 0.204 0.000 1.081 387 L CA 1.704 56.765 54.840 0.368 0.000 0.752 387 L CB -0.532 41.703 42.059 0.293 0.000 0.896 387 L HN 0.307 nan 8.230 nan 0.000 0.433 388 C N -1.201 118.174 119.300 0.124 0.000 2.456 388 C HA -0.014 4.446 4.460 0.000 0.000 0.279 388 C C 2.022 176.853 174.990 -0.264 0.000 1.427 388 C CA 0.161 59.130 59.018 -0.082 0.000 1.778 388 C CB -1.473 26.148 27.740 -0.198 0.000 1.842 388 C HN 0.496 nan 8.230 nan 0.000 0.531 389 F N 0.326 120.317 119.950 0.068 0.000 2.664 389 F HA 0.196 4.723 4.527 0.000 0.000 0.303 389 F C 0.988 176.828 175.800 0.068 0.000 1.092 389 F CA 0.083 58.115 58.000 0.054 0.000 1.305 389 F CB -0.102 38.918 39.000 0.034 0.000 1.054 389 F HN 0.068 nan 8.300 nan 0.000 0.565 390 E N 1.707 122.023 120.200 0.193 0.000 2.366 390 E HA 0.005 4.355 4.350 0.000 0.000 0.266 390 E C -1.557 175.104 176.600 0.101 0.000 1.015 390 E CA -1.314 55.178 56.400 0.153 0.000 0.906 390 E CB 0.623 30.407 29.700 0.141 0.000 0.979 390 E HN 0.110 nan 8.360 nan 0.000 0.443 391 P HA -0.145 nan 4.420 nan 0.000 0.216 391 P C 0.729 178.051 177.300 0.037 0.000 1.150 391 P CA 1.183 64.320 63.100 0.061 0.000 0.837 391 P CB 0.312 32.044 31.700 0.054 0.000 0.786 392 E N -0.875 119.339 120.200 0.024 0.000 2.333 392 E HA -0.066 4.284 4.350 0.000 0.000 0.198 392 E C 1.368 177.953 176.600 -0.024 0.000 1.007 392 E CA 0.578 56.970 56.400 -0.013 0.000 0.845 392 E CB -0.383 29.297 29.700 -0.033 0.000 0.766 392 E HN 0.302 nan 8.360 nan 0.000 0.507 393 L N 0.164 121.401 121.223 0.024 0.000 2.640 393 L HA 0.261 4.601 4.340 0.000 0.000 0.230 393 L C 0.720 177.663 176.870 0.120 0.000 1.123 393 L CA -0.668 54.220 54.840 0.080 0.000 0.900 393 L CB 0.230 42.362 42.059 0.121 0.000 1.146 393 L HN -0.043 nan 8.230 nan 0.000 0.484 394 A N 0.219 123.080 122.820 0.067 0.000 2.511 394 A HA 0.395 4.715 4.320 0.000 0.000 0.242 394 A C 1.499 179.132 177.584 0.082 0.000 1.069 394 A CA 0.755 52.823 52.037 0.052 0.000 0.763 394 A CB -0.130 18.891 19.000 0.035 0.000 1.001 394 A HN 0.579 nan 8.150 nan 0.000 0.498 395 G N 0.119 108.957 108.800 0.063 0.000 2.189 395 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 395 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 395 G C -0.040 174.942 174.900 0.136 0.000 0.975 395 G CA 0.819 45.961 45.100 0.071 0.000 0.644 395 G HN 1.432 nan 8.290 nan 0.000 0.537 396 W N 1.108 122.381 121.300 -0.044 0.000 2.478 396 W HA 0.746 5.406 4.660 0.000 0.000 0.318 396 W C 0.110 176.596 176.519 -0.056 0.000 1.062 396 W CA -1.192 56.125 57.345 -0.046 0.000 1.210 396 W CB 0.939 30.373 29.460 -0.043 0.000 1.325 396 W HN -0.053 nan 8.180 nan 0.000 0.496 397 N N 3.344 121.602 118.700 -0.737 0.000 2.275 397 N HA 0.121 4.861 4.740 0.000 0.000 0.236 397 N C 1.111 176.058 175.510 -0.938 0.000 1.154 397 N CA 0.205 52.890 53.050 -0.608 0.000 0.866 397 N CB 1.073 39.347 38.487 -0.354 0.000 1.093 397 N HN 0.727 nan 8.380 nan 0.000 0.515 398 G N 0.086 107.770 108.800 -1.860 0.000 2.880 398 G HA2 0.104 4.064 3.960 0.000 0.000 0.209 398 G HA3 0.104 4.064 3.960 0.000 0.000 0.209 398 G C 0.601 175.073 174.900 -0.714 0.000 1.157 398 G CA -0.154 43.942 45.100 -1.674 0.000 0.779 398 G HN 0.223 nan 8.290 nan 0.000 0.539 399 I N 2.028 122.349 120.570 -0.414 0.000 2.587 399 I HA 0.284 4.454 4.170 0.000 0.000 0.284 399 I C 0.958 177.048 176.117 -0.046 0.000 1.134 399 I CA -0.140 61.128 61.300 -0.053 0.000 1.410 399 I CB 0.879 38.897 38.000 0.031 0.000 1.392 399 I HN 0.025 nan 8.210 nan 0.000 0.545 400 G N 6.022 114.842 108.800 0.034 0.000 2.420 400 G HA2 0.658 4.618 3.960 0.000 0.000 0.331 400 G HA3 0.658 4.618 3.960 0.000 0.000 0.331 400 G C -1.575 173.449 174.900 0.206 0.000 1.168 400 G CA -0.304 44.844 45.100 0.080 0.000 0.936 400 G HN 0.415 nan 8.290 nan 0.000 0.479 401 F N 1.715 121.669 119.950 0.006 0.000 2.596 401 F HA 0.523 5.050 4.527 0.000 0.000 0.311 401 F C -0.623 175.188 175.800 0.018 0.000 1.116 401 F CA -0.761 57.255 58.000 0.026 0.000 0.957 401 F CB 2.160 41.184 39.000 0.040 0.000 1.250 401 F HN 0.416 nan 8.300 nan 0.000 0.444 402 V N 6.635 126.300 119.914 -0.414 0.000 2.509 402 V HA 0.476 4.597 4.120 0.000 0.000 0.284 402 V C 0.077 175.995 176.094 -0.293 0.000 1.047 402 V CA -0.543 61.600 62.300 -0.261 0.000 0.952 402 V CB 1.344 33.042 31.823 -0.209 0.000 0.988 402 V HN 0.624 nan 8.190 nan 0.000 0.469 403 I N 1.979 122.501 120.570 -0.078 0.000 2.569 403 I HA 0.661 4.831 4.170 0.000 0.000 0.296 403 I C -0.675 175.440 176.117 -0.003 0.000 1.028 403 I CA -0.873 60.426 61.300 -0.001 0.000 1.082 403 I CB 2.042 40.099 38.000 0.095 0.000 1.264 403 I HN 0.492 nan 8.210 nan 0.000 0.429 404 Q N 4.027 123.849 119.800 0.035 0.000 2.400 404 Q HA 0.491 4.831 4.340 0.000 0.000 0.255 404 Q C 0.787 176.867 176.000 0.133 0.000 1.008 404 Q CA -0.495 55.317 55.803 0.014 0.000 0.841 404 Q CB 2.074 30.823 28.738 0.018 0.000 1.220 404 Q HN 0.902 nan 8.270 nan 0.000 0.474 405 A N 2.897 125.798 122.820 0.136 0.000 2.125 405 A HA -0.197 4.123 4.320 0.000 0.000 0.219 405 A C 1.339 179.187 177.584 0.440 0.000 1.156 405 A CA 1.088 53.277 52.037 0.254 0.000 0.671 405 A CB -0.459 18.702 19.000 0.269 0.000 0.794 405 A HN 0.853 nan 8.150 nan 0.000 0.459 406 Y N 0.048 120.533 120.300 0.309 0.000 2.616 406 Y HA 0.166 4.716 4.550 0.000 0.000 0.296 406 Y C 0.527 176.583 175.900 0.260 0.000 1.154 406 Y CA -0.472 57.861 58.100 0.389 0.000 1.325 406 Y CB -1.383 37.285 38.460 0.347 0.000 1.007 406 Y HN 0.407 nan 8.280 nan 0.000 0.542 407 Q N 1.358 121.467 119.800 0.516 0.000 2.259 407 Q HA 0.139 4.479 4.340 0.000 0.000 0.249 407 Q C 0.627 176.665 176.000 0.062 0.000 0.914 407 Q CA -0.379 55.537 55.803 0.189 0.000 0.904 407 Q CB 1.563 30.424 28.738 0.205 0.000 1.213 407 Q HN 0.266 nan 8.270 nan 0.000 0.428 408 K N 1.430 121.747 120.400 -0.138 0.000 2.152 408 K HA -0.193 4.127 4.320 0.000 0.000 0.206 408 K C 1.659 178.300 176.600 0.069 0.000 1.048 408 K CA 1.395 57.639 56.287 -0.070 0.000 0.933 408 K CB 0.086 32.529 32.500 -0.096 0.000 0.721 408 K HN 0.367 nan 8.250 nan 0.000 0.447 409 R N -0.053 120.479 120.500 0.053 0.000 2.235 409 R HA -0.036 4.304 4.340 0.000 0.000 0.213 409 R C 2.303 178.652 176.300 0.081 0.000 1.059 409 R CA 0.617 56.744 56.100 0.044 0.000 0.997 409 R CB -0.653 29.631 30.300 -0.028 0.000 0.884 409 R HN 0.269 nan 8.270 nan 0.000 0.462 410 C N 1.553 120.926 119.300 0.121 0.000 2.367 410 C HA -0.096 4.364 4.460 0.000 0.000 0.276 410 C C -0.497 174.561 174.990 0.113 0.000 1.195 410 C CA 1.179 60.276 59.018 0.131 0.000 1.756 410 C CB -0.903 26.936 27.740 0.164 0.000 2.046 410 C HN 0.333 nan 8.230 nan 0.000 0.453 411 P HA -0.075 nan 4.420 nan 0.000 0.218 411 P C 1.603 178.954 177.300 0.085 0.000 1.148 411 P CA 1.387 64.542 63.100 0.091 0.000 0.822 411 P CB -0.346 31.409 31.700 0.093 0.000 0.784 412 L N -1.122 120.153 121.223 0.086 0.000 2.179 412 L HA -0.035 4.305 4.340 0.000 0.000 0.208 412 L C 2.551 179.486 176.870 0.109 0.000 1.096 412 L CA 1.191 56.081 54.840 0.082 0.000 0.779 412 L CB -1.693 40.403 42.059 0.062 0.000 0.922 412 L HN -0.104 nan 8.230 nan 0.000 0.443 413 V N 0.205 120.188 119.914 0.114 0.000 2.407 413 V HA -0.265 3.855 4.120 0.000 0.000 0.248 413 V C 2.522 178.727 176.094 0.186 0.000 1.055 413 V CA 1.378 63.778 62.300 0.167 0.000 1.049 413 V CB -0.295 31.630 31.823 0.170 0.000 0.662 413 V HN 0.270 nan 8.190 nan 0.000 0.455 414 I N 0.229 120.874 120.570 0.125 0.000 2.208 414 I HA -0.249 3.921 4.170 0.000 0.000 0.245 414 I C 2.262 178.417 176.117 0.064 0.000 1.097 414 I CA 1.633 62.983 61.300 0.083 0.000 1.363 414 I CB -0.502 37.532 38.000 0.057 0.000 1.051 414 I HN 0.307 nan 8.210 nan 0.000 0.413 415 D N -0.078 120.369 120.400 0.079 0.000 2.144 415 D HA -0.229 4.411 4.640 0.000 0.000 0.199 415 D C 1.897 178.233 176.300 0.059 0.000 0.984 415 D CA 1.265 55.301 54.000 0.060 0.000 0.834 415 D CB -0.352 40.488 40.800 0.068 0.000 0.955 415 D HN 0.399 nan 8.370 nan 0.000 0.465 416 Y N 1.487 121.792 120.300 0.009 0.000 2.145 416 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 416 Y C 2.114 178.006 175.900 -0.013 0.000 1.145 416 Y CA 1.316 59.416 58.100 -0.000 0.000 1.148 416 Y CB -0.501 37.956 38.460 -0.005 0.000 0.981 416 Y HN -0.102 nan 8.280 nan 0.000 0.507 417 L N -0.287 120.802 121.223 -0.223 0.000 2.083 417 L HA -0.225 4.115 4.340 0.000 0.000 0.209 417 L C 2.487 179.214 176.870 -0.239 0.000 1.083 417 L CA 1.434 56.098 54.840 -0.293 0.000 0.752 417 L CB -0.585 41.434 42.059 -0.068 0.000 0.899 417 L HN 0.289 nan 8.230 nan 0.000 0.433 418 I N 0.085 120.572 120.570 -0.138 0.000 2.226 418 I HA -0.321 3.849 4.170 0.000 0.000 0.245 418 I C 2.205 178.250 176.117 -0.120 0.000 1.100 418 I CA 1.702 62.944 61.300 -0.096 0.000 1.374 418 I CB -0.247 37.726 38.000 -0.045 0.000 1.057 418 I HN 0.293 nan 8.210 nan 0.000 0.413 419 D N 0.593 120.904 120.400 -0.148 0.000 2.144 419 D HA -0.203 4.437 4.640 0.000 0.000 0.200 419 D C 2.028 178.223 176.300 -0.175 0.000 0.978 419 D CA 0.849 54.772 54.000 -0.129 0.000 0.833 419 D CB 0.085 40.830 40.800 -0.091 0.000 0.961 419 D HN 0.143 nan 8.370 nan 0.000 0.470 420 L N 0.313 121.327 121.223 -0.348 0.000 2.056 420 L HA 0.066 4.406 4.340 0.000 0.000 0.207 420 L C 2.108 178.850 176.870 -0.213 0.000 1.078 420 L CA 2.005 56.657 54.840 -0.313 0.000 0.749 420 L CB -0.926 40.805 42.059 -0.547 0.000 0.901 420 L HN 0.072 nan 8.230 nan 0.000 0.433 421 A N -1.527 121.176 122.820 -0.196 0.000 1.933 421 A HA -0.171 4.149 4.320 0.000 0.000 0.218 421 A C 2.235 179.749 177.584 -0.117 0.000 1.175 421 A CA 2.161 54.108 52.037 -0.150 0.000 0.628 421 A CB -1.167 17.765 19.000 -0.112 0.000 0.814 421 A HN 0.514 nan 8.150 nan 0.000 0.444 422 T N -0.269 114.231 114.554 -0.090 0.000 2.643 422 T HA -0.149 4.201 4.350 0.000 0.000 0.264 422 T C 2.097 176.776 174.700 -0.034 0.000 1.045 422 T CA 1.621 63.690 62.100 -0.052 0.000 1.155 422 T CB -0.240 68.607 68.868 -0.035 0.000 0.863 422 T HN 0.499 nan 8.240 nan 0.000 0.420 423 R N 1.236 121.731 120.500 -0.008 0.000 2.092 423 R HA -0.031 4.309 4.340 0.000 0.000 0.231 423 R C 2.671 178.996 176.300 0.042 0.000 1.119 423 R CA 1.589 57.748 56.100 0.099 0.000 0.970 423 R CB -0.249 30.197 30.300 0.242 0.000 0.864 423 R HN 0.459 nan 8.270 nan 0.000 0.440 424 S N 0.035 115.595 115.700 -0.232 0.000 2.575 424 S HA 0.097 4.567 4.470 0.000 0.000 0.215 424 S C 0.148 174.573 174.600 -0.292 0.000 0.966 424 S CA -0.429 57.410 58.200 -0.600 0.000 0.911 424 S CB 0.076 62.698 63.200 -0.962 0.000 0.780 424 S HN 0.223 nan 8.310 nan 0.000 0.514 425 R N 1.354 121.762 120.500 -0.153 0.000 3.209 425 R HA -0.152 4.188 4.340 0.000 0.000 0.252 425 R C -0.200 176.044 176.300 -0.092 0.000 0.958 425 R CA 0.951 56.997 56.100 -0.090 0.000 0.651 425 R CB -1.964 28.303 30.300 -0.055 0.000 1.142 425 R HN 0.848 nan 8.270 nan 0.000 0.441 426 R N -0.524 119.913 120.500 -0.104 0.000 2.734 426 R HA 0.493 4.833 4.340 0.000 0.000 0.271 426 R C -1.296 174.952 176.300 -0.086 0.000 1.021 426 R CA -1.191 54.851 56.100 -0.097 0.000 0.893 426 R CB 1.522 31.750 30.300 -0.119 0.000 1.244 426 R HN 0.161 nan 8.270 nan 0.000 0.464 427 R N 2.122 122.574 120.500 -0.080 0.000 2.229 427 R HA 0.367 4.707 4.340 0.000 0.000 0.332 427 R C -0.619 175.636 176.300 -0.075 0.000 0.989 427 R CA -0.516 55.553 56.100 -0.051 0.000 0.842 427 R CB 0.731 31.024 30.300 -0.012 0.000 1.119 427 R HN 0.552 nan 8.270 nan 0.000 0.456 428 L N 5.331 126.521 121.223 -0.055 0.000 2.349 428 L HA 0.307 4.647 4.340 0.000 0.000 0.275 428 L C 0.442 177.316 176.870 0.005 0.000 1.115 428 L CA -0.226 54.584 54.840 -0.050 0.000 0.820 428 L CB 1.295 43.325 42.059 -0.049 0.000 1.135 428 L HN 0.515 nan 8.230 nan 0.000 0.445 429 M N 4.819 124.420 119.600 0.001 0.000 2.143 429 M HA 0.328 4.808 4.480 0.000 0.000 0.348 429 M C -0.819 175.505 176.300 0.040 0.000 1.375 429 M CA -0.021 55.321 55.300 0.070 0.000 1.124 429 M CB 0.689 33.312 32.600 0.038 0.000 1.669 429 M HN 0.302 nan 8.290 nan 0.000 0.469 430 I N 4.080 124.639 120.570 -0.018 0.000 2.410 430 I HA 0.352 4.522 4.170 0.000 0.000 0.286 430 I C -0.049 175.986 176.117 -0.137 0.000 1.009 430 I CA -0.377 60.906 61.300 -0.029 0.000 1.111 430 I CB 1.543 39.525 38.000 -0.031 0.000 1.262 430 I HN 0.713 nan 8.210 nan 0.000 0.443 431 R N 6.133 126.583 120.500 -0.084 0.000 2.216 431 R HA 0.387 4.727 4.340 0.000 0.000 0.332 431 R C -1.109 175.126 176.300 -0.108 0.000 1.056 431 R CA -0.651 55.381 56.100 -0.113 0.000 0.901 431 R CB 0.833 31.106 30.300 -0.046 0.000 1.039 431 R HN 0.463 nan 8.270 nan 0.000 0.456 432 L N 6.831 127.959 121.223 -0.158 0.000 2.276 432 L HA 0.352 4.692 4.340 0.000 0.000 0.286 432 L C -0.659 176.251 176.870 0.067 0.000 1.061 432 L CA -0.280 54.486 54.840 -0.123 0.000 0.807 432 L CB 1.484 43.376 42.059 -0.278 0.000 1.177 432 L HN 0.486 nan 8.230 nan 0.000 0.429 433 V N 2.312 122.281 119.914 0.092 0.000 3.126 433 V HA 0.628 4.748 4.120 0.000 0.000 0.314 433 V C 0.698 176.912 176.094 0.200 0.000 1.138 433 V CA -0.618 61.785 62.300 0.172 0.000 1.034 433 V CB 1.797 33.614 31.823 -0.011 0.000 1.075 433 V HN 0.800 nan 8.190 nan 0.000 0.442 434 K N 1.243 121.698 120.400 0.092 0.000 2.017 434 K HA 0.590 4.910 4.320 0.000 0.000 0.207 434 K C 0.749 177.086 176.600 -0.439 0.000 1.035 434 K CA 1.159 57.438 56.287 -0.013 0.000 0.947 434 K CB -0.173 32.308 32.500 -0.032 0.000 0.749 434 K HN 1.360 nan 8.250 nan 0.000 0.443 435 G N -1.306 107.175 108.800 -0.532 0.000 2.352 435 G HA2 0.328 4.288 3.960 0.000 0.000 0.305 435 G HA3 0.328 4.288 3.960 0.000 0.000 0.305 435 G C -0.786 173.937 174.900 -0.296 0.000 1.537 435 G CA -0.308 44.294 45.100 -0.830 0.000 0.959 435 G HN 0.165 nan 8.290 nan 0.000 0.668 436 A N -0.516 122.279 122.820 -0.042 0.000 2.343 436 A HA 0.547 4.867 4.320 0.000 0.000 0.223 436 A C 0.641 178.137 177.584 -0.147 0.000 1.214 436 A CA 0.555 52.492 52.037 -0.166 0.000 0.900 436 A CB 0.080 18.816 19.000 -0.441 0.000 0.942 436 A HN 0.826 nan 8.150 nan 0.000 0.507 437 Y N -2.892 117.627 120.300 0.365 0.000 2.696 437 Y HA 0.171 4.721 4.550 0.000 0.000 0.260 437 Y C 1.181 177.240 175.900 0.266 0.000 1.165 437 Y CA -1.440 56.825 58.100 0.275 0.000 1.189 437 Y CB -0.459 38.130 38.460 0.215 0.000 1.180 437 Y HN 0.561 nan 8.280 nan 0.000 0.538 438 W N 1.634 123.118 121.300 0.308 0.000 2.338 438 W HA -0.190 4.470 4.660 0.000 0.000 0.304 438 W C 1.087 177.618 176.519 0.020 0.000 1.212 438 W CA 2.396 59.798 57.345 0.095 0.000 1.264 438 W CB -0.073 29.486 29.460 0.165 0.000 1.142 438 W HN 0.173 nan 8.180 nan 0.000 0.512 439 D N -0.718 119.774 120.400 0.153 0.000 2.117 439 D HA -0.202 4.439 4.640 0.000 0.000 0.197 439 D C 2.327 178.525 176.300 -0.170 0.000 0.987 439 D CA 2.256 56.205 54.000 -0.085 0.000 0.829 439 D CB -0.404 40.457 40.800 0.101 0.000 0.961 439 D HN 0.030 nan 8.370 nan 0.000 0.460 440 S N 0.184 115.864 115.700 -0.034 0.000 2.383 440 S HA -0.109 4.361 4.470 0.000 0.000 0.227 440 S C 1.715 176.271 174.600 -0.074 0.000 1.026 440 S CA 0.635 58.827 58.200 -0.014 0.000 0.981 440 S CB -0.108 63.149 63.200 0.096 0.000 0.818 440 S HN 0.237 nan 8.310 nan 0.000 0.472 441 E N 1.211 121.337 120.200 -0.123 0.000 2.077 441 E HA -0.082 4.268 4.350 0.000 0.000 0.193 441 E C 2.058 178.532 176.600 -0.210 0.000 0.989 441 E CA 0.753 57.051 56.400 -0.170 0.000 0.800 441 E CB -0.306 29.238 29.700 -0.260 0.000 0.746 441 E HN 0.378 nan 8.360 nan 0.000 0.452 442 I N 1.436 121.752 120.570 -0.423 0.000 2.179 442 I HA -0.234 3.936 4.170 0.000 0.000 0.242 442 I C 2.339 178.383 176.117 -0.122 0.000 1.088 442 I CA 1.132 62.208 61.300 -0.373 0.000 1.357 442 I CB -0.977 36.532 38.000 -0.817 0.000 1.051 442 I HN 0.040 nan 8.210 nan 0.000 0.409 443 K N 0.813 121.119 120.400 -0.156 0.000 2.026 443 K HA -0.216 4.104 4.320 0.000 0.000 0.208 443 K C 2.219 178.788 176.600 -0.052 0.000 1.048 443 K CA 1.333 57.572 56.287 -0.080 0.000 0.929 443 K CB -0.260 32.199 32.500 -0.069 0.000 0.713 443 K HN 0.104 nan 8.250 nan 0.000 0.439 444 R N 0.771 121.238 120.500 -0.056 0.000 2.083 444 R HA -0.064 4.276 4.340 0.000 0.000 0.237 444 R C 2.003 178.263 176.300 -0.066 0.000 1.137 444 R CA 2.053 58.124 56.100 -0.050 0.000 0.951 444 R CB -0.869 29.405 30.300 -0.044 0.000 0.851 444 R HN 0.173 nan 8.270 nan 0.000 0.434 445 A N 0.067 122.847 122.820 -0.067 0.000 1.969 445 A HA -0.144 4.176 4.320 0.000 0.000 0.218 445 A C 2.067 179.542 177.584 -0.182 0.000 1.169 445 A CA 1.438 53.387 52.037 -0.145 0.000 0.635 445 A CB -0.415 18.485 19.000 -0.166 0.000 0.810 445 A HN 0.559 nan 8.150 nan 0.000 0.445 446 Q N -1.128 118.624 119.800 -0.080 0.000 2.172 446 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 446 Q C 2.019 177.976 176.000 -0.072 0.000 0.964 446 Q CA 1.425 57.188 55.803 -0.067 0.000 0.855 446 Q CB -0.172 28.573 28.738 0.010 0.000 0.918 446 Q HN 0.735 nan 8.270 nan 0.000 0.444 447 M N 0.041 119.602 119.600 -0.064 0.000 2.334 447 M HA -0.089 4.391 4.480 0.000 0.000 0.266 447 M C 0.908 177.166 176.300 -0.070 0.000 1.082 447 M CA 0.777 56.044 55.300 -0.056 0.000 1.141 447 M CB 0.176 32.751 32.600 -0.042 0.000 1.380 447 M HN 0.013 nan 8.290 nan 0.000 0.440 448 D N 0.578 120.923 120.400 -0.092 0.000 2.264 448 D HA -0.021 4.619 4.640 0.000 0.000 0.208 448 D C 1.376 177.608 176.300 -0.113 0.000 0.966 448 D CA 1.242 55.181 54.000 -0.102 0.000 0.864 448 D CB -0.305 40.420 40.800 -0.125 0.000 0.933 448 D HN 0.496 nan 8.370 nan 0.000 0.499 449 G N 0.871 109.594 108.800 -0.128 0.000 2.305 449 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 449 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 449 G C 0.342 175.156 174.900 -0.145 0.000 1.036 449 G CA 0.312 45.336 45.100 -0.127 0.000 0.887 449 G HN 0.289 nan 8.290 nan 0.000 0.505 450 L N -1.037 120.072 121.223 -0.190 0.000 2.642 450 L HA 0.377 4.717 4.340 0.000 0.000 0.229 450 L C 2.222 178.973 176.870 -0.198 0.000 1.179 450 L CA 0.007 54.733 54.840 -0.191 0.000 0.834 450 L CB 0.167 42.092 42.059 -0.224 0.000 1.515 450 L HN 0.362 nan 8.230 nan 0.000 0.512 451 E N -1.172 118.923 120.200 -0.174 0.000 2.268 451 E HA 0.148 4.498 4.350 0.000 0.000 0.195 451 E C 0.543 177.048 176.600 -0.158 0.000 0.995 451 E CA 0.476 56.793 56.400 -0.138 0.000 0.836 451 E CB -0.405 29.234 29.700 -0.102 0.000 0.763 451 E HN 0.897 nan 8.360 nan 0.000 0.491 452 G N -1.425 107.235 108.800 -0.233 0.000 2.427 452 G HA2 0.450 4.410 3.960 0.000 0.000 0.306 452 G HA3 0.450 4.410 3.960 0.000 0.000 0.306 452 G C -1.646 173.037 174.900 -0.360 0.000 1.280 452 G CA -0.781 44.164 45.100 -0.257 0.000 0.837 452 G HN 0.191 nan 8.290 nan 0.000 0.482 453 Y N 0.764 121.022 120.300 -0.070 0.000 2.334 453 Y HA 0.439 4.989 4.550 0.000 0.000 0.328 453 Y C -1.128 174.721 175.900 -0.085 0.000 1.130 453 Y CA -1.745 56.300 58.100 -0.092 0.000 1.163 453 Y CB 2.430 40.844 38.460 -0.078 0.000 1.207 453 Y HN 0.297 nan 8.280 nan 0.000 0.471 454 P HA -0.034 nan 4.420 nan 0.000 0.241 454 P C -0.209 177.080 177.300 -0.020 0.000 1.191 454 P CA 0.728 63.888 63.100 0.100 0.000 0.771 454 P CB 0.321 32.152 31.700 0.219 0.000 0.929 455 V N -4.184 115.686 119.914 -0.073 0.000 3.046 455 V HA 0.507 4.627 4.120 0.000 0.000 0.316 455 V C -0.209 175.817 176.094 -0.113 0.000 1.104 455 V CA -1.776 60.423 62.300 -0.168 0.000 1.006 455 V CB 0.832 32.490 31.823 -0.274 0.000 1.058 455 V HN -0.178 nan 8.190 nan 0.000 0.440 456 Y N 0.851 121.302 120.300 0.252 0.000 2.426 456 Y HA 0.358 4.908 4.550 0.000 0.000 0.344 456 Y C 2.027 178.128 175.900 0.336 0.000 1.256 456 Y CA 0.766 59.051 58.100 0.308 0.000 1.451 456 Y CB 1.180 39.855 38.460 0.358 0.000 1.342 456 Y HN 0.887 nan 8.280 nan 0.000 0.600 457 T N -2.248 112.572 114.554 0.443 0.000 3.001 457 T HA 0.304 4.654 4.350 0.000 0.000 0.251 457 T C 0.412 175.289 174.700 0.295 0.000 1.040 457 T CA -0.247 62.060 62.100 0.345 0.000 0.985 457 T CB 0.134 69.086 68.868 0.139 0.000 1.011 457 T HN 0.441 nan 8.240 nan 0.000 0.509 458 R N 1.090 121.643 120.500 0.089 0.000 2.445 458 R HA 0.441 4.781 4.340 0.000 0.000 0.308 458 R C 1.015 177.142 176.300 -0.288 0.000 0.961 458 R CA -0.825 55.130 56.100 -0.242 0.000 0.862 458 R CB 1.439 31.258 30.300 -0.803 0.000 1.144 458 R HN -0.078 nan 8.270 nan 0.000 0.447 459 K N 2.283 122.519 120.400 -0.273 0.000 2.147 459 K HA -0.106 4.214 4.320 0.000 0.000 0.205 459 K C 1.536 178.025 176.600 -0.186 0.000 1.049 459 K CA 1.377 57.518 56.287 -0.243 0.000 0.936 459 K CB 0.114 32.461 32.500 -0.255 0.000 0.722 459 K HN 0.441 nan 8.250 nan 0.000 0.446 460 V N 1.072 120.836 119.914 -0.251 0.000 2.490 460 V HA -0.233 3.887 4.120 0.000 0.000 0.250 460 V C 1.840 177.897 176.094 -0.062 0.000 1.061 460 V CA 1.562 63.757 62.300 -0.175 0.000 1.064 460 V CB -0.487 31.227 31.823 -0.182 0.000 0.670 460 V HN 0.257 nan 8.190 nan 0.000 0.461 461 Y N 0.802 121.021 120.300 -0.134 0.000 2.200 461 Y HA -0.118 4.431 4.550 -0.000 0.000 0.290 461 Y C 2.822 178.492 175.900 -0.383 0.000 1.137 461 Y CA 1.460 59.381 58.100 -0.300 0.000 1.163 461 Y CB -1.774 36.451 38.460 -0.392 0.000 0.988 461 Y HN 0.242 nan 8.280 nan 0.000 0.518 462 T N 0.122 114.676 114.554 -0.001 0.000 2.720 462 T HA -0.179 4.171 4.350 0.000 0.000 0.268 462 T C 1.438 176.192 174.700 0.090 0.000 1.037 462 T CA 1.749 63.929 62.100 0.134 0.000 1.144 462 T CB -0.368 68.629 68.868 0.214 0.000 0.864 462 T HN 0.276 nan 8.240 nan 0.000 0.444 463 D N 0.619 121.027 120.400 0.015 0.000 2.123 463 D HA -0.066 4.574 4.640 0.000 0.000 0.196 463 D C 2.247 178.575 176.300 0.048 0.000 0.992 463 D CA 0.694 54.692 54.000 -0.003 0.000 0.833 463 D CB -0.552 40.203 40.800 -0.075 0.000 0.954 463 D HN 0.199 nan 8.370 nan 0.000 0.455 464 V N 0.539 120.463 119.914 0.017 0.000 2.343 464 V HA -0.217 3.903 4.120 0.000 0.000 0.247 464 V C 2.588 178.706 176.094 0.039 0.000 1.051 464 V CA 1.843 64.153 62.300 0.017 0.000 1.036 464 V CB -0.547 31.268 31.823 -0.013 0.000 0.654 464 V HN 0.200 nan 8.190 nan 0.000 0.451 465 S N -1.196 114.517 115.700 0.021 0.000 2.370 465 S HA -0.279 4.191 4.470 0.000 0.000 0.226 465 S C 2.003 176.698 174.600 0.158 0.000 1.033 465 S CA 1.979 60.233 58.200 0.090 0.000 1.011 465 S CB -0.488 62.813 63.200 0.168 0.000 0.852 465 S HN 0.664 nan 8.310 nan 0.000 0.457 466 Y N 1.632 121.969 120.300 0.063 0.000 2.181 466 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 466 Y C 1.940 177.867 175.900 0.046 0.000 1.146 466 Y CA 1.860 60.001 58.100 0.068 0.000 1.164 466 Y CB -0.169 38.321 38.460 0.049 0.000 0.982 466 Y HN 0.266 nan 8.280 nan 0.000 0.515 467 L N -0.862 120.505 121.223 0.241 0.000 2.072 467 L HA -0.146 4.194 4.340 0.000 0.000 0.205 467 L C 2.794 179.696 176.870 0.052 0.000 1.079 467 L CA 0.905 55.826 54.840 0.136 0.000 0.752 467 L CB -1.026 41.103 42.059 0.117 0.000 0.906 467 L HN 0.252 nan 8.230 nan 0.000 0.436 468 A N -0.415 122.437 122.820 0.053 0.000 1.883 468 A HA -0.240 4.080 4.320 0.000 0.000 0.217 468 A C 2.420 180.018 177.584 0.024 0.000 1.186 468 A CA 2.017 54.075 52.037 0.035 0.000 0.624 468 A CB -1.232 17.794 19.000 0.042 0.000 0.822 468 A HN 0.533 nan 8.150 nan 0.000 0.444 469 C N -1.070 118.241 119.300 0.018 0.000 2.425 469 C HA 0.076 4.536 4.460 0.000 0.000 0.277 469 C C 3.318 178.301 174.990 -0.012 0.000 1.280 469 C CA 0.658 59.675 59.018 -0.003 0.000 1.744 469 C CB -1.395 26.328 27.740 -0.029 0.000 1.989 469 C HN 0.705 nan 8.230 nan 0.000 0.491 470 A N 0.542 123.339 122.820 -0.039 0.000 1.908 470 A HA -0.217 4.103 4.320 0.000 0.000 0.218 470 A C 2.189 179.790 177.584 0.028 0.000 1.181 470 A CA 1.675 53.734 52.037 0.037 0.000 0.627 470 A CB -0.461 18.425 19.000 -0.190 0.000 0.818 470 A HN 0.689 nan 8.150 nan 0.000 0.445 471 K N -0.252 120.140 120.400 -0.012 0.000 2.057 471 K HA -0.141 4.179 4.320 0.000 0.000 0.207 471 K C 2.095 178.703 176.600 0.013 0.000 1.049 471 K CA 1.655 57.936 56.287 -0.009 0.000 0.931 471 K CB -0.192 32.304 32.500 -0.006 0.000 0.714 471 K HN 0.448 nan 8.250 nan 0.000 0.440 472 K N 0.824 121.236 120.400 0.019 0.000 2.057 472 K HA -0.108 4.212 4.320 0.000 0.000 0.207 472 K C 2.165 178.778 176.600 0.023 0.000 1.049 472 K CA 1.140 57.440 56.287 0.021 0.000 0.931 472 K CB -0.136 32.379 32.500 0.024 0.000 0.714 472 K HN 0.084 nan 8.250 nan 0.000 0.440 473 L N 0.719 121.961 121.223 0.032 0.000 2.056 473 L HA -0.173 4.168 4.340 0.000 0.000 0.207 473 L C 2.277 179.167 176.870 0.034 0.000 1.078 473 L CA 1.061 55.913 54.840 0.019 0.000 0.749 473 L CB -0.367 41.690 42.059 -0.004 0.000 0.901 473 L HN 0.177 nan 8.230 nan 0.000 0.433 474 L N -0.415 120.848 121.223 0.067 0.000 2.362 474 L HA -0.110 4.230 4.340 0.000 0.000 0.219 474 L C 2.610 179.502 176.870 0.036 0.000 1.134 474 L CA 0.593 55.465 54.840 0.053 0.000 0.807 474 L CB -0.489 41.583 42.059 0.022 0.000 0.927 474 L HN 0.220 nan 8.230 nan 0.000 0.447 475 A N -0.242 122.594 122.820 0.027 0.000 2.119 475 A HA 0.019 4.340 4.320 0.000 0.000 0.216 475 A C 1.234 178.834 177.584 0.027 0.000 1.152 475 A CA 0.978 53.030 52.037 0.024 0.000 0.708 475 A CB -0.230 18.780 19.000 0.017 0.000 0.805 475 A HN 0.245 nan 8.150 nan 0.000 0.460 476 V N -3.605 116.325 119.914 0.028 0.000 2.446 476 V HA 0.317 4.437 4.120 0.000 0.000 0.257 476 V C -2.087 174.030 176.094 0.038 0.000 1.036 476 V CA -1.257 61.058 62.300 0.024 0.000 1.196 476 V CB 0.620 32.449 31.823 0.010 0.000 1.446 476 V HN 0.140 nan 8.190 nan 0.000 0.558 477 P HA -0.110 nan 4.420 nan 0.000 0.222 477 P C 1.298 178.647 177.300 0.081 0.000 1.147 477 P CA 1.402 64.560 63.100 0.097 0.000 0.790 477 P CB 0.089 31.881 31.700 0.153 0.000 0.780 478 N N 0.221 118.948 118.700 0.045 0.000 2.396 478 N HA -0.079 4.661 4.740 0.000 0.000 0.180 478 N C 1.540 177.058 175.510 0.013 0.000 1.028 478 N CA 0.939 54.002 53.050 0.022 0.000 0.893 478 N CB -1.019 37.471 38.487 0.004 0.000 0.967 478 N HN 0.269 nan 8.380 nan 0.000 0.440 479 L N -0.633 120.597 121.223 0.012 0.000 2.537 479 L HA 0.434 4.774 4.340 0.000 0.000 0.224 479 L C 0.434 177.303 176.870 -0.002 0.000 1.065 479 L CA 0.236 55.071 54.840 -0.009 0.000 0.860 479 L CB 0.440 42.486 42.059 -0.023 0.000 1.086 479 L HN -0.032 nan 8.230 nan 0.000 0.482 480 I N -1.144 119.442 120.570 0.028 0.000 2.607 480 I HA 0.177 4.348 4.170 0.000 0.000 0.290 480 I C -1.515 174.666 176.117 0.106 0.000 1.129 480 I CA -0.727 60.594 61.300 0.035 0.000 1.042 480 I CB 2.768 40.762 38.000 -0.009 0.000 1.242 480 I HN -0.155 nan 8.210 nan 0.000 0.421 481 Y N 9.046 129.334 120.300 -0.021 0.000 2.454 481 Y HA 0.460 5.011 4.550 0.000 0.000 0.345 481 Y C -2.482 173.361 175.900 -0.095 0.000 0.970 481 Y CA -2.810 55.287 58.100 -0.004 0.000 1.204 481 Y CB 0.877 39.396 38.460 0.098 0.000 1.122 481 Y HN 0.250 nan 8.280 nan 0.000 0.514 482 P HA 0.217 nan 4.420 nan 0.000 0.280 482 P C -1.551 175.162 177.300 -0.979 0.000 1.244 482 P CA -0.276 62.369 63.100 -0.757 0.000 0.784 482 P CB 0.981 32.129 31.700 -0.921 0.000 0.913 483 Q N 2.182 121.494 119.800 -0.814 0.000 2.363 483 Q HA 0.406 4.746 4.340 0.000 0.000 0.265 483 Q C -1.090 174.680 176.000 -0.384 0.000 1.032 483 Q CA -0.213 55.285 55.803 -0.509 0.000 0.746 483 Q CB 0.999 29.577 28.738 -0.267 0.000 1.237 483 Q HN 0.413 nan 8.270 nan 0.000 0.475 484 F N 1.722 121.665 119.950 -0.010 0.000 2.334 484 F HA 0.421 4.948 4.527 0.000 0.000 0.365 484 F C 0.574 176.535 175.800 0.267 0.000 1.124 484 F CA -0.821 57.261 58.000 0.136 0.000 1.166 484 F CB 0.871 39.947 39.000 0.127 0.000 1.355 484 F HN 0.498 nan 8.300 nan 0.000 0.532 485 A N 3.264 126.291 122.820 0.345 0.000 2.347 485 A HA 0.597 4.917 4.320 0.000 0.000 0.287 485 A C 0.177 177.832 177.584 0.119 0.000 1.199 485 A CA 0.002 52.148 52.037 0.183 0.000 0.851 485 A CB 0.488 19.532 19.000 0.075 0.000 1.118 485 A HN 0.618 nan 8.150 nan 0.000 0.525 486 T N 1.245 115.805 114.554 0.010 0.000 2.893 486 T HA 0.412 4.762 4.350 0.000 0.000 0.337 486 T C -0.423 174.167 174.700 -0.184 0.000 1.587 486 T CA -0.488 61.494 62.100 -0.196 0.000 1.066 486 T CB 0.618 69.378 68.868 -0.180 0.000 1.414 486 T HN 0.696 nan 8.240 nan 0.000 0.488 487 H N 1.463 120.518 119.070 -0.025 0.000 2.592 487 H HA 0.378 4.934 4.556 0.000 0.000 0.279 487 H C 0.463 175.582 175.328 -0.349 0.000 1.089 487 H CA -0.569 55.444 56.048 -0.058 0.000 1.150 487 H CB 0.467 30.255 29.762 0.042 0.000 1.575 487 H HN 0.263 nan 8.280 nan 0.000 0.547 488 N N 1.256 119.676 118.700 -0.467 0.000 2.422 488 N HA 0.146 4.886 4.740 0.000 0.000 0.266 488 N C 0.871 175.817 175.510 -0.940 0.000 1.007 488 N CA 0.050 52.480 53.050 -1.034 0.000 0.941 488 N CB 1.505 39.641 38.487 -0.585 0.000 1.115 488 N HN 0.265 nan 8.380 nan 0.000 0.492 489 A N 3.826 125.860 122.820 -1.310 0.000 1.933 489 A HA -0.189 4.131 4.320 0.000 0.000 0.218 489 A C 1.975 179.328 177.584 -0.386 0.000 1.175 489 A CA 1.162 52.828 52.037 -0.619 0.000 0.628 489 A CB -0.857 17.954 19.000 -0.316 0.000 0.814 489 A HN 0.908 nan 8.150 nan 0.000 0.444 490 H N 0.318 119.174 119.070 -0.356 0.000 2.321 490 H HA -0.103 4.453 4.556 0.000 0.000 0.300 490 H C 1.995 177.208 175.328 -0.192 0.000 1.087 490 H CA 2.155 58.088 56.048 -0.191 0.000 1.319 490 H CB -0.442 29.259 29.762 -0.101 0.000 1.379 490 H HN 0.411 nan 8.280 nan 0.000 0.501 491 T N 2.185 116.692 114.554 -0.078 0.000 2.684 491 T HA -0.165 4.185 4.350 0.000 0.000 0.267 491 T C 2.338 176.962 174.700 -0.127 0.000 1.036 491 T CA 1.350 63.385 62.100 -0.108 0.000 1.148 491 T CB -0.590 68.101 68.868 -0.295 0.000 0.863 491 T HN 0.273 nan 8.240 nan 0.000 0.436 492 L N 0.628 121.729 121.223 -0.204 0.000 1.989 492 L HA -0.124 4.216 4.340 0.000 0.000 0.211 492 L C 2.781 179.589 176.870 -0.105 0.000 1.071 492 L CA 1.716 56.447 54.840 -0.183 0.000 0.749 492 L CB -0.594 41.160 42.059 -0.509 0.000 0.890 492 L HN 0.297 nan 8.230 nan 0.000 0.431 493 A N -0.364 122.323 122.820 -0.221 0.000 1.933 493 A HA -0.178 4.142 4.320 0.000 0.000 0.218 493 A C 2.404 179.928 177.584 -0.100 0.000 1.175 493 A CA 1.717 53.651 52.037 -0.171 0.000 0.628 493 A CB -0.919 17.925 19.000 -0.259 0.000 0.814 493 A HN 0.608 nan 8.150 nan 0.000 0.444 494 A N -0.388 122.301 122.820 -0.218 0.000 1.902 494 A HA -0.034 4.286 4.320 0.000 0.000 0.217 494 A C 1.987 179.510 177.584 -0.101 0.000 1.181 494 A CA 1.690 53.632 52.037 -0.159 0.000 0.623 494 A CB -0.530 18.392 19.000 -0.131 0.000 0.818 494 A HN 0.389 nan 8.150 nan 0.000 0.443 495 I N -1.750 118.748 120.570 -0.120 0.000 2.179 495 I HA -0.206 3.965 4.170 0.000 0.000 0.242 495 I C 2.285 178.280 176.117 -0.203 0.000 1.088 495 I CA 1.322 62.435 61.300 -0.310 0.000 1.357 495 I CB -0.845 36.857 38.000 -0.497 0.000 1.051 495 I HN 0.533 nan 8.210 nan 0.000 0.409 496 Y N 1.265 121.547 120.300 -0.030 0.000 2.114 496 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 496 Y C 2.506 178.401 175.900 -0.007 0.000 1.165 496 Y CA 1.896 60.043 58.100 0.078 0.000 1.148 496 Y CB -0.093 38.453 38.460 0.142 0.000 0.972 496 Y HN 0.230 nan 8.280 nan 0.000 0.504 497 Q N -0.133 119.709 119.800 0.069 0.000 2.137 497 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 497 Q C 2.445 178.396 176.000 -0.083 0.000 0.960 497 Q CA 1.294 57.089 55.803 -0.013 0.000 0.847 497 Q CB -0.367 28.398 28.738 0.045 0.000 0.915 497 Q HN 0.553 nan 8.270 nan 0.000 0.448 498 L N 0.445 121.602 121.223 -0.111 0.000 2.201 498 L HA -0.083 4.257 4.340 0.000 0.000 0.212 498 L C 2.264 179.050 176.870 -0.140 0.000 1.105 498 L CA 0.780 55.547 54.840 -0.121 0.000 0.775 498 L CB -0.457 41.512 42.059 -0.150 0.000 0.913 498 L HN 0.100 nan 8.230 nan 0.000 0.440 499 A N -0.198 122.500 122.820 -0.203 0.000 2.121 499 A HA 0.248 4.568 4.320 0.000 0.000 0.218 499 A C 1.395 178.947 177.584 -0.053 0.000 1.154 499 A CA 0.970 52.911 52.037 -0.159 0.000 0.679 499 A CB -0.617 18.257 19.000 -0.209 0.000 0.795 499 A HN 0.497 nan 8.150 nan 0.000 0.458 500 G N -1.408 107.346 108.800 -0.077 0.000 2.725 500 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 500 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 500 G C -0.412 174.467 174.900 -0.036 0.000 1.357 500 G CA -0.127 44.947 45.100 -0.042 0.000 0.866 500 G HN 0.597 nan 8.290 nan 0.000 0.548 501 Q N 0.269 120.066 119.800 -0.005 0.000 2.317 501 Q HA 0.464 4.804 4.340 0.000 0.000 0.229 501 Q C 0.731 176.764 176.000 0.055 0.000 0.984 501 Q CA 0.269 56.080 55.803 0.013 0.000 0.911 501 Q CB 0.310 29.060 28.738 0.020 0.000 1.217 501 Q HN 0.806 nan 8.270 nan 0.000 0.501 502 N N -0.251 118.494 118.700 0.075 0.000 2.780 502 N HA -0.249 4.491 4.740 0.000 0.000 0.247 502 N C -1.208 174.397 175.510 0.157 0.000 1.076 502 N CA 0.068 53.183 53.050 0.109 0.000 0.688 502 N CB -1.666 36.873 38.487 0.087 0.000 0.957 502 N HN 0.498 nan 8.380 nan 0.000 0.551 503 Y N 2.120 122.431 120.300 0.019 0.000 2.904 503 Y HA 0.097 4.647 4.550 0.000 0.000 0.336 503 Y C 0.240 176.165 175.900 0.041 0.000 1.263 503 Y CA 0.251 58.322 58.100 -0.048 0.000 1.547 503 Y CB 0.262 38.665 38.460 -0.095 0.000 1.272 503 Y HN 0.225 nan 8.280 nan 0.000 0.596 504 Y N 4.908 124.594 120.300 -1.023 0.000 2.477 504 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 504 Y C -2.460 172.707 175.900 -1.222 0.000 0.981 504 Y CA -3.206 54.401 58.100 -0.822 0.000 1.033 504 Y CB 1.252 39.471 38.460 -0.402 0.000 1.245 504 Y HN 0.326 nan 8.280 nan 0.000 0.455 505 P HA -0.171 nan 4.420 nan 0.000 0.216 505 P C 1.511 178.631 177.300 -0.300 0.000 1.154 505 P CA 2.864 65.778 63.100 -0.310 0.000 0.865 505 P CB 0.042 31.693 31.700 -0.081 0.000 0.789 506 G N -0.818 107.790 108.800 -0.319 0.000 2.776 506 G HA2 -0.195 3.765 3.960 0.000 0.000 0.209 506 G HA3 -0.195 3.765 3.960 0.000 0.000 0.209 506 G C 1.457 176.261 174.900 -0.160 0.000 1.145 506 G CA 0.005 44.883 45.100 -0.371 0.000 0.791 506 G HN 0.319 nan 8.290 nan 0.000 0.530 507 Q N -0.402 119.004 119.800 -0.657 0.000 2.020 507 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 507 Q C 0.419 176.418 176.000 -0.001 0.000 0.974 507 Q CA 0.901 56.324 55.803 -0.633 0.000 0.829 507 Q CB 0.001 28.009 28.738 -1.216 0.000 0.894 507 Q HN 0.612 nan 8.270 nan 0.000 0.433 508 Y N -2.058 118.189 120.300 -0.088 0.000 2.741 508 Y HA 0.401 4.951 4.550 0.000 0.000 0.339 508 Y C -1.863 173.911 175.900 -0.210 0.000 1.226 508 Y CA -1.267 56.622 58.100 -0.351 0.000 1.072 508 Y CB 0.551 38.896 38.460 -0.191 0.000 1.331 508 Y HN 0.125 nan 8.280 nan 0.000 0.453 509 E N 1.354 121.359 120.200 -0.325 0.000 2.410 509 E HA 0.607 4.957 4.350 0.000 0.000 0.269 509 E C -1.781 174.772 176.600 -0.080 0.000 0.937 509 E CA -0.985 55.304 56.400 -0.185 0.000 0.793 509 E CB 2.637 32.337 29.700 0.000 0.000 1.314 509 E HN 0.486 nan 8.360 nan 0.000 0.447 510 F N 0.215 120.271 119.950 0.177 0.000 2.380 510 F HA 0.365 4.892 4.527 0.000 0.000 0.319 510 F C 0.715 176.490 175.800 -0.042 0.000 1.113 510 F CA -0.336 57.761 58.000 0.162 0.000 1.056 510 F CB 1.368 40.491 39.000 0.206 0.000 1.289 510 F HN 0.285 nan 8.300 nan 0.000 0.515 511 Q N 0.624 120.507 119.800 0.139 0.000 2.416 511 Q HA 0.608 4.948 4.340 0.000 0.000 0.281 511 Q C -1.520 174.447 176.000 -0.054 0.000 1.067 511 Q CA -0.970 54.833 55.803 -0.001 0.000 0.809 511 Q CB 2.816 31.587 28.738 0.055 0.000 1.418 511 Q HN 0.880 nan 8.270 nan 0.000 0.411 512 C N -0.907 118.390 119.300 -0.004 0.000 3.241 512 C HA 0.744 5.205 4.460 0.000 0.000 0.312 512 C C -1.096 174.089 174.990 0.325 0.000 1.350 512 C CA -0.971 58.172 59.018 0.208 0.000 1.415 512 C CB 0.378 28.263 27.740 0.242 0.000 1.770 512 C HN 0.869 nan 8.230 nan 0.000 0.466 513 L N 1.919 123.475 121.223 0.555 0.000 2.334 513 L HA 0.383 4.723 4.340 0.000 0.000 0.277 513 L C 0.475 177.553 176.870 0.346 0.000 1.075 513 L CA -0.248 54.843 54.840 0.419 0.000 0.804 513 L CB 0.548 42.836 42.059 0.383 0.000 1.174 513 L HN 0.865 nan 8.230 nan 0.000 0.438 514 H N 1.930 121.168 119.070 0.280 0.000 3.001 514 H HA 0.198 4.754 4.556 0.000 0.000 0.334 514 H C 1.020 176.492 175.328 0.240 0.000 1.034 514 H CA 0.778 56.949 56.048 0.204 0.000 1.420 514 H CB 0.706 30.594 29.762 0.210 0.000 1.405 514 H HN 0.737 nan 8.280 nan 0.000 0.593 515 G N 3.546 112.056 108.800 -0.484 0.000 2.179 515 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 515 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 515 G C 0.798 175.613 174.900 -0.141 0.000 0.977 515 G CA 0.649 45.498 45.100 -0.419 0.000 0.641 515 G HN 0.610 nan 8.290 nan 0.000 0.533 516 M N -1.290 118.256 119.600 -0.090 0.000 2.363 516 M HA 0.275 4.755 4.480 0.000 0.000 0.243 516 M C 2.208 178.329 176.300 -0.299 0.000 1.364 516 M CA 1.227 56.389 55.300 -0.231 0.000 1.104 516 M CB 0.831 33.172 32.600 -0.432 0.000 1.570 516 M HN 0.237 nan 8.290 nan 0.000 0.564 517 G N -0.301 108.429 108.800 -0.117 0.000 3.044 517 G HA2 0.051 4.011 3.960 0.000 0.000 0.223 517 G HA3 0.051 4.011 3.960 0.000 0.000 0.223 517 G C 0.902 175.967 174.900 0.276 0.000 1.123 517 G CA 0.027 45.244 45.100 0.195 0.000 0.765 517 G HN 0.264 nan 8.290 nan 0.000 0.546 518 E N 1.368 121.640 120.200 0.120 0.000 2.070 518 E HA -0.107 4.243 4.350 0.000 0.000 0.197 518 E C -0.175 176.493 176.600 0.114 0.000 1.004 518 E CA 1.743 58.196 56.400 0.089 0.000 0.805 518 E CB -0.683 28.999 29.700 -0.029 0.000 0.744 518 E HN 0.322 nan 8.360 nan 0.000 0.451 519 P HA -0.169 nan 4.420 nan 0.000 0.215 519 P C 1.413 178.716 177.300 0.004 0.000 1.153 519 P CA 0.837 63.951 63.100 0.023 0.000 0.853 519 P CB 0.055 31.751 31.700 -0.007 0.000 0.788 520 L N -1.812 119.394 121.223 -0.027 0.000 2.056 520 L HA -0.111 4.229 4.340 0.000 0.000 0.207 520 L C 1.995 178.713 176.870 -0.254 0.000 1.078 520 L CA 1.869 56.594 54.840 -0.193 0.000 0.749 520 L CB -1.401 40.454 42.059 -0.339 0.000 0.901 520 L HN -0.041 nan 8.230 nan 0.000 0.433 521 Y N -0.815 119.520 120.300 0.059 0.000 2.511 521 Y HA 0.059 4.609 4.550 0.000 0.000 0.279 521 Y C 2.252 178.262 175.900 0.183 0.000 1.157 521 Y CA 0.152 58.313 58.100 0.101 0.000 1.300 521 Y CB 0.096 38.714 38.460 0.263 0.000 1.052 521 Y HN 0.202 nan 8.280 nan 0.000 0.529 522 E N 0.357 120.727 120.200 0.283 0.000 2.338 522 E HA -0.171 4.179 4.350 0.000 0.000 0.197 522 E C 1.301 177.954 176.600 0.088 0.000 1.007 522 E CA 0.876 57.415 56.400 0.233 0.000 0.849 522 E CB 0.013 29.808 29.700 0.158 0.000 0.774 522 E HN 0.675 nan 8.360 nan 0.000 0.506 523 Q N -0.333 119.471 119.800 0.006 0.000 2.424 523 Q HA 0.023 4.364 4.340 0.000 0.000 0.204 523 Q C 1.815 177.759 176.000 -0.093 0.000 0.933 523 Q CA 0.332 56.099 55.803 -0.061 0.000 0.929 523 Q CB 0.725 29.393 28.738 -0.117 0.000 1.037 523 Q HN 0.073 nan 8.270 nan 0.000 0.511 524 V N -0.652 119.216 119.914 -0.076 0.000 2.743 524 V HA 0.025 4.146 4.120 0.000 0.000 0.237 524 V C 0.881 176.937 176.094 -0.063 0.000 1.113 524 V CA 0.748 62.995 62.300 -0.089 0.000 1.141 524 V CB 0.811 32.574 31.823 -0.100 0.000 0.873 524 V HN 0.086 nan 8.190 nan 0.000 0.486 525 T N 1.363 115.842 114.554 -0.125 0.000 2.832 525 T HA 0.595 4.945 4.350 0.000 0.000 0.296 525 T C 0.204 174.782 174.700 -0.204 0.000 0.968 525 T CA 0.797 62.713 62.100 -0.306 0.000 1.107 525 T CB 0.726 69.044 68.868 -0.917 0.000 0.916 525 T HN 0.871 nan 8.240 nan 0.000 0.517 526 G N 2.551 111.273 108.800 -0.130 0.000 2.347 526 G HA2 0.045 4.005 3.960 0.000 0.000 0.341 526 G HA3 0.045 4.005 3.960 0.000 0.000 0.341 526 G C -1.429 173.458 174.900 -0.021 0.000 1.287 526 G CA -1.189 43.881 45.100 -0.050 0.000 0.984 526 G HN 0.653 nan 8.290 nan 0.000 0.526 527 K N -0.163 120.238 120.400 0.001 0.000 2.270 527 K HA 0.415 4.735 4.320 0.000 0.000 0.276 527 K C 1.491 178.096 176.600 0.008 0.000 1.023 527 K CA -0.303 55.990 56.287 0.010 0.000 0.955 527 K CB 1.898 34.409 32.500 0.018 0.000 0.975 527 K HN 0.285 nan 8.250 nan 0.000 0.471 528 V N 2.233 122.155 119.914 0.014 0.000 2.490 528 V HA -0.262 3.859 4.120 0.000 0.000 0.250 528 V C 2.019 178.121 176.094 0.013 0.000 1.061 528 V CA 2.335 64.644 62.300 0.015 0.000 1.064 528 V CB -0.654 31.186 31.823 0.028 0.000 0.670 528 V HN 0.954 nan 8.190 nan 0.000 0.461 529 A N -0.351 122.479 122.820 0.016 0.000 2.067 529 A HA -0.147 4.173 4.320 0.000 0.000 0.219 529 A C 1.570 179.162 177.584 0.013 0.000 1.158 529 A CA 1.443 53.489 52.037 0.015 0.000 0.661 529 A CB -0.318 18.692 19.000 0.017 0.000 0.801 529 A HN 0.555 nan 8.150 nan 0.000 0.452 530 D N -0.626 119.781 120.400 0.012 0.000 2.336 530 D HA 0.298 4.938 4.640 0.000 0.000 0.228 530 D C 1.153 177.456 176.300 0.004 0.000 1.120 530 D CA 0.807 54.814 54.000 0.011 0.000 0.839 530 D CB -0.200 40.610 40.800 0.017 0.000 0.932 530 D HN 0.503 nan 8.370 nan 0.000 0.509 531 G N 1.422 110.222 108.800 -0.001 0.000 2.176 531 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 531 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 531 G C 0.304 175.189 174.900 -0.025 0.000 1.024 531 G CA 0.121 45.214 45.100 -0.011 0.000 0.755 531 G HN 0.264 nan 8.290 nan 0.000 0.507 532 K N -0.710 119.677 120.400 -0.022 0.000 2.211 532 K HA 0.625 4.945 4.320 0.000 0.000 0.237 532 K C 1.305 177.878 176.600 -0.044 0.000 1.002 532 K CA -0.974 55.288 56.287 -0.040 0.000 0.885 532 K CB 1.256 33.738 32.500 -0.031 0.000 1.136 532 K HN 0.039 nan 8.250 nan 0.000 0.448 533 L N 0.391 121.573 121.223 -0.070 0.000 2.418 533 L HA -0.011 4.329 4.340 0.000 0.000 0.218 533 L C 0.680 177.555 176.870 0.010 0.000 1.125 533 L CA 0.358 55.169 54.840 -0.048 0.000 0.835 533 L CB -0.524 41.448 42.059 -0.144 0.000 0.953 533 L HN 0.864 nan 8.230 nan 0.000 0.454 534 N N 1.343 120.028 118.700 -0.026 0.000 2.727 534 N HA -0.167 4.573 4.740 0.000 0.000 0.251 534 N C -0.693 174.742 175.510 -0.125 0.000 1.040 534 N CA -0.061 52.963 53.050 -0.043 0.000 0.712 534 N CB -0.089 38.397 38.487 -0.002 0.000 0.912 534 N HN 0.169 nan 8.380 nan 0.000 0.545 535 R N 0.919 121.360 120.500 -0.098 0.000 2.534 535 R HA 0.503 4.843 4.340 0.000 0.000 0.301 535 R C -2.360 173.919 176.300 -0.034 0.000 0.961 535 R CA -1.676 54.331 56.100 -0.153 0.000 0.871 535 R CB 1.453 31.823 30.300 0.116 0.000 1.170 535 R HN 0.184 nan 8.270 nan 0.000 0.446 536 P HA 0.150 nan 4.420 nan 0.000 0.275 536 P C -0.453 176.854 177.300 0.012 0.000 1.228 536 P CA -0.346 62.723 63.100 -0.052 0.000 0.786 536 P CB 1.121 32.825 31.700 0.007 0.000 0.927 537 C N 3.969 123.218 119.300 -0.085 0.000 2.535 537 C HA 0.508 4.968 4.460 0.000 0.000 0.319 537 C C -0.169 174.817 174.990 -0.006 0.000 1.171 537 C CA -0.633 58.342 59.018 -0.071 0.000 1.394 537 C CB 0.747 28.340 27.740 -0.246 0.000 1.990 537 C HN 0.698 nan 8.230 nan 0.000 0.466 538 R N 5.498 125.988 120.500 -0.017 0.000 2.265 538 R HA 0.646 4.986 4.340 0.000 0.000 0.328 538 R C -0.916 175.345 176.300 -0.066 0.000 0.969 538 R CA -0.453 55.627 56.100 -0.034 0.000 0.832 538 R CB 0.606 30.915 30.300 0.016 0.000 1.139 538 R HN 0.809 nan 8.270 nan 0.000 0.457 539 I N 4.788 125.234 120.570 -0.206 0.000 2.371 539 I HA 0.092 4.262 4.170 0.000 0.000 0.290 539 I C -0.299 175.791 176.117 -0.046 0.000 1.028 539 I CA -0.665 60.536 61.300 -0.164 0.000 1.345 539 I CB 0.764 38.494 38.000 -0.451 0.000 1.407 539 I HN 0.569 nan 8.210 nan 0.000 0.501 540 Y N 6.505 126.807 120.300 0.002 0.000 2.480 540 Y HA 0.413 4.963 4.550 0.000 0.000 0.341 540 Y C 0.227 176.184 175.900 0.096 0.000 1.031 540 Y CA -0.485 57.643 58.100 0.046 0.000 1.295 540 Y CB 0.646 39.173 38.460 0.111 0.000 1.162 540 Y HN 0.623 nan 8.280 nan 0.000 0.523 541 A N 9.260 131.975 122.820 -0.176 0.000 2.399 541 A HA 0.510 4.830 4.320 0.000 0.000 0.327 541 A C -2.888 174.646 177.584 -0.083 0.000 1.367 541 A CA -1.921 50.094 52.037 -0.037 0.000 0.842 541 A CB 0.106 19.062 19.000 -0.074 0.000 1.142 541 A HN 0.569 nan 8.150 nan 0.000 0.495 542 P HA 0.309 nan 4.420 nan 0.000 0.271 542 P C -0.627 176.661 177.300 -0.019 0.000 1.216 542 P CA 0.025 63.064 63.100 -0.102 0.000 0.771 542 P CB 1.291 32.815 31.700 -0.293 0.000 0.864 543 V N 3.535 123.441 119.914 -0.014 0.000 2.443 543 V HA 0.885 5.006 4.120 0.000 0.000 0.293 543 V C 0.464 176.560 176.094 0.004 0.000 1.021 543 V CA -0.133 62.170 62.300 0.005 0.000 0.848 543 V CB 1.280 33.106 31.823 0.004 0.000 0.998 543 V HN 0.889 nan 8.190 nan 0.000 0.424 544 G N 2.696 111.499 108.800 0.004 0.000 2.328 544 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 544 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 544 G C -0.565 174.332 174.900 -0.006 0.000 1.413 544 G CA 0.051 45.152 45.100 0.001 0.000 0.817 544 G HN 0.812 nan 8.290 nan 0.000 0.546 545 T N -2.704 111.823 114.554 -0.045 0.000 2.810 545 T HA 0.418 4.768 4.350 0.000 0.000 0.277 545 T C 1.731 176.386 174.700 -0.074 0.000 0.973 545 T CA 0.879 62.918 62.100 -0.101 0.000 0.949 545 T CB 0.865 69.590 68.868 -0.238 0.000 1.075 545 T HN 1.345 nan 8.240 nan 0.000 0.537 546 H N 0.222 119.322 119.070 0.051 0.000 2.431 546 H HA -0.126 4.430 4.556 0.000 0.000 0.297 546 H C 1.660 177.027 175.328 0.064 0.000 1.115 546 H CA 2.009 58.092 56.048 0.059 0.000 1.277 546 H CB -0.612 29.179 29.762 0.049 0.000 1.372 546 H HN 0.813 nan 8.280 nan 0.000 0.516 547 E N 0.888 121.108 120.200 0.034 0.000 2.511 547 E HA -0.073 4.277 4.350 0.000 0.000 0.196 547 E C 0.883 177.550 176.600 0.112 0.000 1.066 547 E CA 1.217 57.712 56.400 0.158 0.000 0.871 547 E CB -0.227 29.515 29.700 0.070 0.000 0.863 547 E HN 0.746 nan 8.360 nan 0.000 0.520 548 T N -2.043 112.565 114.554 0.091 0.000 3.044 548 T HA 0.148 4.499 4.350 0.000 0.000 0.260 548 T C 1.397 176.173 174.700 0.127 0.000 1.019 548 T CA -0.345 61.823 62.100 0.114 0.000 0.921 548 T CB 0.154 69.077 68.868 0.091 0.000 1.053 548 T HN 0.076 nan 8.240 nan 0.000 0.533 549 L N 0.467 121.776 121.223 0.142 0.000 2.513 549 L HA 0.500 4.840 4.340 0.000 0.000 0.222 549 L C 1.745 178.729 176.870 0.190 0.000 1.096 549 L CA 0.496 55.436 54.840 0.167 0.000 0.857 549 L CB -0.552 41.612 42.059 0.175 0.000 1.026 549 L HN 0.269 nan 8.230 nan 0.000 0.469 550 L N 0.572 121.892 121.223 0.160 0.000 1.970 550 L HA -0.104 4.236 4.340 0.000 0.000 0.212 550 L C 2.492 179.438 176.870 0.127 0.000 1.071 550 L CA 2.412 57.333 54.840 0.136 0.000 0.751 550 L CB -1.234 40.894 42.059 0.116 0.000 0.889 550 L HN 0.233 nan 8.230 nan 0.000 0.432 551 A N -1.710 121.192 122.820 0.136 0.000 1.902 551 A HA -0.280 4.040 4.320 0.000 0.000 0.217 551 A C 2.338 179.976 177.584 0.091 0.000 1.181 551 A CA 1.809 53.914 52.037 0.113 0.000 0.623 551 A CB -1.265 17.817 19.000 0.136 0.000 0.818 551 A HN 0.675 nan 8.150 nan 0.000 0.443 552 Y N 0.048 120.361 120.300 0.022 0.000 2.145 552 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 552 Y C 2.126 177.979 175.900 -0.079 0.000 1.145 552 Y CA 1.783 59.871 58.100 -0.020 0.000 1.148 552 Y CB -0.107 38.379 38.460 0.044 0.000 0.981 552 Y HN 0.251 nan 8.280 nan 0.000 0.507 553 L N -0.443 120.860 121.223 0.133 0.000 2.042 553 L HA -0.193 4.147 4.340 0.000 0.000 0.210 553 L C 2.184 179.002 176.870 -0.087 0.000 1.076 553 L CA 1.845 56.702 54.840 0.029 0.000 0.749 553 L CB -0.921 41.228 42.059 0.150 0.000 0.893 553 L HN 0.267 nan 8.230 nan 0.000 0.432 554 V N 0.421 120.310 119.914 -0.042 0.000 2.343 554 V HA -0.282 3.838 4.120 0.000 0.000 0.247 554 V C 2.745 178.761 176.094 -0.131 0.000 1.051 554 V CA 1.844 64.112 62.300 -0.052 0.000 1.036 554 V CB -0.654 31.163 31.823 -0.010 0.000 0.654 554 V HN 0.476 nan 8.190 nan 0.000 0.451 555 R N -0.461 119.908 120.500 -0.217 0.000 2.096 555 R HA -0.095 4.245 4.340 0.000 0.000 0.235 555 R C 2.537 178.628 176.300 -0.348 0.000 1.127 555 R CA 0.971 56.891 56.100 -0.300 0.000 0.968 555 R CB -0.283 29.751 30.300 -0.443 0.000 0.861 555 R HN 0.407 nan 8.270 nan 0.000 0.440 556 R N 0.762 120.973 120.500 -0.482 0.000 2.096 556 R HA -0.069 4.271 4.340 0.000 0.000 0.235 556 R C 2.289 178.412 176.300 -0.296 0.000 1.127 556 R CA 1.072 56.836 56.100 -0.560 0.000 0.968 556 R CB -0.652 28.975 30.300 -1.122 0.000 0.861 556 R HN 0.293 nan 8.270 nan 0.000 0.440 557 L N 0.470 121.585 121.223 -0.179 0.000 2.056 557 L HA -0.116 4.224 4.340 0.000 0.000 0.207 557 L C 2.491 179.331 176.870 -0.049 0.000 1.078 557 L CA 0.963 55.768 54.840 -0.059 0.000 0.749 557 L CB -0.526 41.524 42.059 -0.014 0.000 0.901 557 L HN 0.088 nan 8.230 nan 0.000 0.433 558 L N -0.292 120.894 121.223 -0.062 0.000 2.042 558 L HA -0.242 4.098 4.340 0.000 0.000 0.210 558 L C 2.657 179.506 176.870 -0.035 0.000 1.076 558 L CA 1.470 56.294 54.840 -0.027 0.000 0.749 558 L CB -0.489 41.564 42.059 -0.010 0.000 0.893 558 L HN 0.356 nan 8.230 nan 0.000 0.432 559 E N 0.271 120.424 120.200 -0.079 0.000 2.047 559 E HA -0.199 4.151 4.350 0.000 0.000 0.191 559 E C 1.904 178.482 176.600 -0.035 0.000 0.987 559 E CA 1.031 57.392 56.400 -0.066 0.000 0.799 559 E CB 0.084 29.719 29.700 -0.108 0.000 0.752 559 E HN 0.471 nan 8.360 nan 0.000 0.449 560 N N -0.293 118.387 118.700 -0.035 0.000 2.309 560 N HA -0.083 4.657 4.740 0.000 0.000 0.182 560 N C 1.593 177.102 175.510 -0.002 0.000 1.018 560 N CA 1.117 54.169 53.050 0.003 0.000 0.876 560 N CB 0.105 38.619 38.487 0.046 0.000 0.972 560 N HN 0.217 nan 8.380 nan 0.000 0.434 561 G N -0.257 108.538 108.800 -0.008 0.000 2.986 561 G HA2 0.294 4.254 3.960 0.000 0.000 0.213 561 G HA3 0.294 4.254 3.960 0.000 0.000 0.213 561 G C 0.346 175.238 174.900 -0.012 0.000 1.156 561 G CA 0.011 45.108 45.100 -0.005 0.000 0.763 561 G HN 0.283 nan 8.290 nan 0.000 0.547 562 A N 1.477 124.285 122.820 -0.020 0.000 2.409 562 A HA 0.349 4.669 4.320 0.000 0.000 0.262 562 A C 1.533 179.091 177.584 -0.044 0.000 1.113 562 A CA -0.102 51.917 52.037 -0.030 0.000 0.790 562 A CB 0.347 19.318 19.000 -0.048 0.000 1.046 562 A HN 0.335 nan 8.150 nan 0.000 0.496 563 N N 2.049 120.723 118.700 -0.042 0.000 2.453 563 N HA -0.166 4.574 4.740 0.000 0.000 0.183 563 N C 0.974 176.444 175.510 -0.066 0.000 1.041 563 N CA 1.897 54.918 53.050 -0.049 0.000 0.900 563 N CB -0.467 37.999 38.487 -0.035 0.000 0.961 563 N HN 0.626 nan 8.380 nan 0.000 0.443 564 T N -3.302 111.204 114.554 -0.081 0.000 3.100 564 T HA 0.147 4.497 4.350 0.000 0.000 0.253 564 T C 0.761 175.411 174.700 -0.084 0.000 1.118 564 T CA -0.330 61.710 62.100 -0.100 0.000 1.058 564 T CB -0.196 68.580 68.868 -0.153 0.000 0.953 564 T HN 0.001 nan 8.240 nan 0.000 0.515 565 S N 1.573 117.234 115.700 -0.065 0.000 2.528 565 S HA 0.362 4.832 4.470 0.000 0.000 0.277 565 S C 0.430 175.038 174.600 0.013 0.000 1.297 565 S CA -0.801 57.388 58.200 -0.018 0.000 1.052 565 S CB 0.448 63.641 63.200 -0.012 0.000 0.917 565 S HN 0.383 nan 8.310 nan 0.000 0.492 566 F N 4.537 124.444 119.950 -0.071 0.000 2.120 566 F HA -0.209 4.318 4.527 0.000 0.000 0.300 566 F C 2.132 177.901 175.800 -0.052 0.000 1.095 566 F CA 2.104 60.066 58.000 -0.064 0.000 1.249 566 F CB -0.366 38.596 39.000 -0.062 0.000 0.995 566 F HN 0.496 nan 8.300 nan 0.000 0.480 567 V N -1.216 118.787 119.914 0.148 0.000 2.626 567 V HA -0.222 3.899 4.120 0.000 0.000 0.252 567 V C 2.134 178.185 176.094 -0.071 0.000 1.067 567 V CA 2.187 64.518 62.300 0.052 0.000 1.081 567 V CB -1.076 30.807 31.823 0.100 0.000 0.686 567 V HN 0.570 nan 8.190 nan 0.000 0.468 568 N N 1.166 119.821 118.700 -0.075 0.000 2.220 568 N HA -0.083 4.657 4.740 0.000 0.000 0.182 568 N C 2.112 177.534 175.510 -0.146 0.000 1.023 568 N CA 1.419 54.415 53.050 -0.090 0.000 0.856 568 N CB -0.016 38.435 38.487 -0.061 0.000 0.997 568 N HN 0.486 nan 8.380 nan 0.000 0.429 569 R N 0.650 121.033 120.500 -0.193 0.000 2.120 569 R HA 0.016 4.356 4.340 0.000 0.000 0.234 569 R C 2.282 178.391 176.300 -0.318 0.000 1.123 569 R CA 0.730 56.691 56.100 -0.231 0.000 0.975 569 R CB -0.211 29.953 30.300 -0.226 0.000 0.866 569 R HN 0.303 nan 8.270 nan 0.000 0.446 570 I N 0.349 120.632 120.570 -0.478 0.000 2.493 570 I HA -0.172 3.998 4.170 0.000 0.000 0.254 570 I C 1.936 177.894 176.117 -0.264 0.000 1.160 570 I CA 0.845 61.858 61.300 -0.478 0.000 1.445 570 I CB 0.002 37.606 38.000 -0.660 0.000 1.086 570 I HN 0.164 nan 8.210 nan 0.000 0.433 571 A N -0.635 122.065 122.820 -0.201 0.000 2.066 571 A HA -0.148 4.172 4.320 0.000 0.000 0.218 571 A C 1.126 178.642 177.584 -0.113 0.000 1.157 571 A CA 0.539 52.497 52.037 -0.132 0.000 0.670 571 A CB -0.400 18.540 19.000 -0.100 0.000 0.804 571 A HN 0.406 nan 8.150 nan 0.000 0.453 572 D N 0.966 121.291 120.400 -0.125 0.000 2.357 572 D HA 0.109 4.749 4.640 0.000 0.000 0.265 572 D C 1.044 177.286 176.300 -0.098 0.000 1.334 572 D CA 0.603 54.543 54.000 -0.101 0.000 0.984 572 D CB 0.588 41.326 40.800 -0.103 0.000 1.077 572 D HN 0.306 nan 8.370 nan 0.000 0.514 573 T N 1.603 116.109 114.554 -0.078 0.000 2.760 573 T HA -0.232 4.118 4.350 0.000 0.000 0.269 573 T C 1.954 176.617 174.700 -0.061 0.000 1.047 573 T CA 1.918 63.977 62.100 -0.068 0.000 1.139 573 T CB -0.118 68.719 68.868 -0.052 0.000 0.855 573 T HN 0.481 nan 8.240 nan 0.000 0.471 574 S N 0.238 115.904 115.700 -0.057 0.000 2.478 574 S HA 0.417 4.887 4.470 0.000 0.000 0.222 574 S C 0.848 175.419 174.600 -0.048 0.000 1.008 574 S CA -0.149 58.023 58.200 -0.046 0.000 0.928 574 S CB -0.203 62.973 63.200 -0.040 0.000 0.781 574 S HN 0.330 nan 8.310 nan 0.000 0.518 575 L N 3.774 124.959 121.223 -0.065 0.000 2.315 575 L HA 0.391 4.731 4.340 0.000 0.000 0.283 575 L C -2.538 174.293 176.870 -0.065 0.000 1.089 575 L CA -2.056 52.745 54.840 -0.066 0.000 0.833 575 L CB 0.794 42.800 42.059 -0.089 0.000 1.170 575 L HN -0.051 nan 8.230 nan 0.000 0.442 576 P HA 0.049 nan 4.420 nan 0.000 0.271 576 P C 1.055 178.340 177.300 -0.025 0.000 1.218 576 P CA -0.210 62.879 63.100 -0.018 0.000 0.780 576 P CB 0.840 32.550 31.700 0.018 0.000 0.901 577 L N 0.943 122.143 121.223 -0.038 0.000 2.043 577 L HA -0.237 4.103 4.340 0.000 0.000 0.212 577 L C 1.823 178.709 176.870 0.027 0.000 1.075 577 L CA 1.782 56.559 54.840 -0.105 0.000 0.752 577 L CB -0.667 41.180 42.059 -0.354 0.000 0.891 577 L HN 0.357 nan 8.230 nan 0.000 0.432 578 D N -0.338 120.160 120.400 0.164 0.000 2.144 578 D HA -0.176 4.464 4.640 0.000 0.000 0.199 578 D C 2.131 178.515 176.300 0.141 0.000 0.984 578 D CA 1.085 55.219 54.000 0.223 0.000 0.834 578 D CB -0.036 40.914 40.800 0.249 0.000 0.955 578 D HN 0.440 nan 8.370 nan 0.000 0.465 579 E N -0.014 120.229 120.200 0.071 0.000 2.106 579 E HA -0.118 4.232 4.350 0.000 0.000 0.192 579 E C 2.111 178.719 176.600 0.015 0.000 0.984 579 E CA 0.144 56.563 56.400 0.032 0.000 0.806 579 E CB -0.047 29.654 29.700 0.001 0.000 0.750 579 E HN 0.116 nan 8.360 nan 0.000 0.458 580 L N 1.048 122.267 121.223 -0.008 0.000 2.042 580 L HA -0.131 4.209 4.340 0.000 0.000 0.210 580 L C 1.959 178.889 176.870 0.100 0.000 1.076 580 L CA 1.449 56.275 54.840 -0.023 0.000 0.749 580 L CB -0.091 41.892 42.059 -0.127 0.000 0.893 580 L HN 0.100 nan 8.230 nan 0.000 0.432 581 V N -2.354 117.626 119.914 0.112 0.000 3.170 581 V HA 0.578 4.699 4.120 0.000 0.000 0.354 581 V C 0.832 177.034 176.094 0.179 0.000 1.350 581 V CA -0.308 62.096 62.300 0.173 0.000 1.244 581 V CB -1.324 30.566 31.823 0.112 0.000 1.222 581 V HN 0.333 nan 8.190 nan 0.000 0.478 582 A N 0.787 123.660 122.820 0.087 0.000 2.445 582 A HA 0.355 4.675 4.320 0.000 0.000 0.242 582 A C 0.160 177.688 177.584 -0.094 0.000 1.075 582 A CA 0.128 52.206 52.037 0.069 0.000 0.777 582 A CB 0.064 19.081 19.000 0.028 0.000 1.013 582 A HN 0.713 nan 8.150 nan 0.000 0.493 583 D N 2.118 122.503 120.400 -0.026 0.000 2.401 583 D HA 0.259 4.899 4.640 0.000 0.000 0.254 583 D C -1.342 174.861 176.300 -0.162 0.000 1.192 583 D CA -1.170 52.754 54.000 -0.127 0.000 0.885 583 D CB 0.905 41.753 40.800 0.081 0.000 1.147 583 D HN 0.194 nan 8.370 nan 0.000 0.478 584 P HA -0.142 nan 4.420 nan 0.000 0.218 584 P C 1.441 178.713 177.300 -0.046 0.000 1.149 584 P CA 0.400 63.420 63.100 -0.134 0.000 0.817 584 P CB 0.195 31.811 31.700 -0.140 0.000 0.785 585 V N 0.154 120.054 119.914 -0.023 0.000 2.343 585 V HA -0.215 3.905 4.120 0.000 0.000 0.247 585 V C 2.481 178.578 176.094 0.005 0.000 1.051 585 V CA 2.577 64.879 62.300 0.003 0.000 1.036 585 V CB -1.854 29.977 31.823 0.014 0.000 0.654 585 V HN 0.180 nan 8.190 nan 0.000 0.451 586 T N 0.281 114.835 114.554 0.000 0.000 2.821 586 T HA -0.120 4.230 4.350 0.000 0.000 0.267 586 T C 2.073 176.773 174.700 -0.001 0.000 1.046 586 T CA 1.453 63.554 62.100 0.002 0.000 1.139 586 T CB -0.417 68.454 68.868 0.005 0.000 0.871 586 T HN 0.563 nan 8.240 nan 0.000 0.454 587 A N 0.998 123.810 122.820 -0.013 0.000 1.908 587 A HA -0.086 4.234 4.320 0.000 0.000 0.218 587 A C 2.574 180.163 177.584 0.008 0.000 1.181 587 A CA 1.491 53.518 52.037 -0.016 0.000 0.627 587 A CB -1.061 17.913 19.000 -0.043 0.000 0.818 587 A HN 0.362 nan 8.150 nan 0.000 0.445 588 V N 0.034 119.969 119.914 0.035 0.000 2.358 588 V HA -0.233 3.887 4.120 0.000 0.000 0.246 588 V C 2.368 178.497 176.094 0.059 0.000 1.047 588 V CA 2.181 64.536 62.300 0.092 0.000 1.035 588 V CB -0.764 31.130 31.823 0.118 0.000 0.658 588 V HN 0.646 nan 8.190 nan 0.000 0.452 589 E N -0.162 120.056 120.200 0.030 0.000 2.150 589 E HA -0.242 4.108 4.350 0.000 0.000 0.193 589 E C 2.243 178.852 176.600 0.016 0.000 0.985 589 E CA 1.007 57.418 56.400 0.018 0.000 0.814 589 E CB -0.106 29.600 29.700 0.010 0.000 0.752 589 E HN 0.500 nan 8.360 nan 0.000 0.466 590 K N 1.150 121.557 120.400 0.012 0.000 2.025 590 K HA -0.122 4.198 4.320 0.000 0.000 0.207 590 K C 2.166 178.771 176.600 0.009 0.000 1.049 590 K CA 0.774 57.064 56.287 0.006 0.000 0.933 590 K CB -0.015 32.484 32.500 -0.002 0.000 0.714 590 K HN 0.095 nan 8.250 nan 0.000 0.438 591 L N 0.555 121.788 121.223 0.017 0.000 2.046 591 L HA -0.172 4.168 4.340 0.000 0.000 0.208 591 L C 2.604 179.494 176.870 0.033 0.000 1.077 591 L CA 1.292 56.146 54.840 0.024 0.000 0.747 591 L CB -0.503 41.584 42.059 0.045 0.000 0.896 591 L HN 0.287 nan 8.230 nan 0.000 0.432 592 A N -1.101 121.743 122.820 0.039 0.000 1.969 592 A HA -0.225 4.095 4.320 0.000 0.000 0.218 592 A C 2.271 179.867 177.584 0.019 0.000 1.169 592 A CA 1.370 53.425 52.037 0.031 0.000 0.635 592 A CB -0.391 18.623 19.000 0.024 0.000 0.810 592 A HN 0.410 nan 8.150 nan 0.000 0.445 593 Q N -0.464 119.345 119.800 0.014 0.000 2.187 593 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 593 Q C 2.129 178.133 176.000 0.008 0.000 0.957 593 Q CA 1.664 57.472 55.803 0.009 0.000 0.857 593 Q CB -0.121 28.620 28.738 0.006 0.000 0.929 593 Q HN 0.866 nan 8.270 nan 0.000 0.453 594 Q N 0.016 119.821 119.800 0.008 0.000 2.083 594 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 594 Q C 1.178 177.182 176.000 0.008 0.000 0.969 594 Q CA 1.389 57.195 55.803 0.005 0.000 0.838 594 Q CB 0.228 28.966 28.738 -0.000 0.000 0.900 594 Q HN 0.371 nan 8.270 nan 0.000 0.436 595 E N -1.914 118.295 120.200 0.014 0.000 2.364 595 E HA 0.130 4.481 4.350 0.000 0.000 0.196 595 E C 0.786 177.399 176.600 0.020 0.000 0.990 595 E CA 0.429 56.840 56.400 0.018 0.000 0.886 595 E CB 0.966 30.682 29.700 0.027 0.000 0.866 595 E HN 0.573 nan 8.360 nan 0.000 0.493 596 G N 1.257 110.068 108.800 0.019 0.000 2.253 596 G HA2 -0.234 3.726 3.960 0.000 0.000 0.209 596 G HA3 -0.234 3.726 3.960 0.000 0.000 0.209 596 G C 0.213 175.124 174.900 0.018 0.000 0.997 596 G CA 0.028 45.138 45.100 0.017 0.000 0.640 596 G HN 0.212 nan 8.290 nan 0.000 0.496 597 Q N 0.006 119.820 119.800 0.022 0.000 2.391 597 Q HA 0.542 4.882 4.340 0.000 0.000 0.279 597 Q C -1.033 174.980 176.000 0.021 0.000 1.028 597 Q CA -0.438 55.377 55.803 0.020 0.000 0.836 597 Q CB 1.639 30.391 28.738 0.023 0.000 1.414 597 Q HN 0.152 nan 8.270 nan 0.000 0.397 598 T N 0.717 115.274 114.554 0.005 0.000 2.869 598 T HA 0.421 4.771 4.350 0.000 0.000 0.295 598 T C 0.674 175.343 174.700 -0.052 0.000 0.987 598 T CA 0.964 63.057 62.100 -0.013 0.000 1.109 598 T CB 0.737 69.588 68.868 -0.028 0.000 0.932 598 T HN 0.908 nan 8.240 nan 0.000 0.518 599 G N 2.817 111.559 108.800 -0.097 0.000 2.198 599 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 599 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 599 G C 0.087 174.962 174.900 -0.041 0.000 1.042 599 G CA -0.407 44.496 45.100 -0.328 0.000 0.791 599 G HN 0.684 nan 8.290 nan 0.000 0.502 600 L N 0.625 121.929 121.223 0.135 0.000 2.456 600 L HA 0.283 4.623 4.340 0.000 0.000 0.272 600 L C -1.211 175.837 176.870 0.295 0.000 1.189 600 L CA -1.724 53.218 54.840 0.169 0.000 0.846 600 L CB 0.476 42.609 42.059 0.124 0.000 1.111 600 L HN -0.004 nan 8.230 nan 0.000 0.475 601 P HA -0.049 nan 4.420 nan 0.000 0.271 601 P C -0.432 177.008 177.300 0.233 0.000 1.233 601 P CA -0.229 63.046 63.100 0.293 0.000 0.789 601 P CB 0.248 32.090 31.700 0.237 0.000 0.951 602 H N 3.890 123.028 119.070 0.114 0.000 3.167 602 H HA -0.048 4.508 4.556 -0.000 0.000 0.306 602 H C -1.148 174.216 175.328 0.060 0.000 0.965 602 H CA -0.699 55.380 56.048 0.052 0.000 1.408 602 H CB 0.282 30.071 29.762 0.045 0.000 1.406 602 H HN 0.272 nan 8.280 nan 0.000 0.576 603 P HA -0.106 nan 4.420 nan 0.000 0.220 603 P C 0.514 177.947 177.300 0.223 0.000 1.148 603 P CA 1.356 64.545 63.100 0.149 0.000 0.803 603 P CB 0.318 32.049 31.700 0.051 0.000 0.782 604 K N -0.525 120.125 120.400 0.418 0.000 2.404 604 K HA 0.222 4.542 4.320 0.000 0.000 0.194 604 K C 0.683 177.324 176.600 0.068 0.000 1.023 604 K CA 0.157 56.562 56.287 0.196 0.000 1.094 604 K CB 0.273 32.865 32.500 0.154 0.000 0.841 604 K HN 0.248 nan 8.250 nan 0.000 0.523 605 I N 3.337 123.966 120.570 0.099 0.000 2.668 605 I HA 0.193 4.363 4.170 0.000 0.000 0.276 605 I C -2.381 173.811 176.117 0.125 0.000 1.139 605 I CA -2.063 59.253 61.300 0.026 0.000 1.133 605 I CB 0.871 38.802 38.000 -0.116 0.000 1.327 605 I HN -0.157 nan 8.210 nan 0.000 0.520 606 P HA 0.198 nan 4.420 nan 0.000 0.274 606 P C -0.020 177.426 177.300 0.243 0.000 1.246 606 P CA -0.352 62.843 63.100 0.160 0.000 0.795 606 P CB 1.114 32.875 31.700 0.101 0.000 1.006 607 L N 1.736 123.068 121.223 0.181 0.000 2.499 607 L HA -0.012 4.328 4.340 0.000 0.000 0.281 607 L C -0.966 175.886 176.870 -0.029 0.000 1.234 607 L CA -1.116 53.774 54.840 0.084 0.000 0.839 607 L CB -0.545 41.523 42.059 0.015 0.000 1.104 607 L HN 0.317 nan 8.230 nan 0.000 0.500 608 P HA -0.153 nan 4.420 nan 0.000 0.216 608 P C 1.255 178.496 177.300 -0.099 0.000 1.150 608 P CA 1.453 64.445 63.100 -0.181 0.000 0.843 608 P CB 0.127 31.641 31.700 -0.309 0.000 0.787 609 R N -1.104 119.341 120.500 -0.093 0.000 2.148 609 R HA -0.009 4.331 4.340 0.000 0.000 0.223 609 R C 0.579 176.862 176.300 -0.029 0.000 1.088 609 R CA 0.735 56.800 56.100 -0.058 0.000 0.985 609 R CB -0.445 29.820 30.300 -0.058 0.000 0.880 609 R HN 0.313 nan 8.270 nan 0.000 0.451 610 D N 0.000 120.392 120.400 -0.013 0.000 6.856 610 D HA 0.000 4.640 4.640 0.000 0.000 0.175 610 D CA 0.000 54.004 54.000 0.007 0.000 0.868 610 D CB 0.000 40.815 40.800 0.024 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683