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 2w1e_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVXXXXXXX XXXXGTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKH 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.691 176.000 -0.515 0.000 1.003 127 Q CA 0.000 55.533 55.803 -0.450 0.000 1.022 127 Q CB 0.000 28.380 28.738 -0.597 0.000 1.108 128 W N 2.162 123.324 121.300 -0.231 0.000 2.272 128 W HA 0.712 5.369 4.660 -0.005 0.000 0.318 128 W C 0.313 176.453 176.519 -0.631 0.000 1.255 128 W CA -0.154 56.969 57.345 -0.370 0.000 1.200 128 W CB 1.071 30.359 29.460 -0.287 0.000 1.170 128 W HN 0.378 nan 8.180 nan 0.000 0.549 129 A N 2.031 124.683 122.820 -0.280 0.000 2.352 129 A HA 0.541 4.859 4.320 -0.003 0.000 0.299 129 A C 0.254 177.616 177.584 -0.369 0.000 1.160 129 A CA -0.571 51.274 52.037 -0.320 0.000 0.933 129 A CB 0.879 19.825 19.000 -0.091 0.000 1.387 129 A HN 0.722 nan 8.150 nan 0.000 0.487 130 L N -0.335 120.871 121.223 -0.029 0.000 2.375 130 L HA 0.143 4.481 4.340 -0.003 0.000 0.215 130 L C 1.775 178.702 176.870 0.096 0.000 1.108 130 L CA 2.123 57.023 54.840 0.101 0.000 0.830 130 L CB -0.510 41.584 42.059 0.058 0.000 0.959 130 L HN 0.845 nan 8.230 nan 0.000 0.457 131 E N -2.301 117.918 120.200 0.031 0.000 2.403 131 E HA -0.055 4.293 4.350 -0.003 0.000 0.187 131 E C 0.205 176.774 176.600 -0.052 0.000 1.073 131 E CA 0.235 56.637 56.400 0.003 0.000 0.888 131 E CB -0.201 29.497 29.700 -0.004 0.000 1.035 131 E HN 0.433 nan 8.360 nan 0.000 0.471 132 D N 0.061 120.395 120.400 -0.109 0.000 2.349 132 D HA 0.132 4.770 4.640 -0.003 0.000 0.214 132 D C -0.563 175.344 176.300 -0.654 0.000 1.063 132 D CA 0.273 54.047 54.000 -0.377 0.000 0.847 132 D CB 0.261 40.758 40.800 -0.506 0.000 0.933 132 D HN 0.156 nan 8.370 nan 0.000 0.513 133 F N 0.708 120.596 119.950 -0.104 0.000 2.563 133 F HA 0.323 4.848 4.527 -0.003 0.000 0.316 133 F C 0.337 176.091 175.800 -0.076 0.000 1.076 133 F CA -1.001 56.938 58.000 -0.102 0.000 0.921 133 F CB 1.990 40.926 39.000 -0.106 0.000 1.209 133 F HN -0.425 nan 8.300 nan 0.000 0.462 134 E N 3.013 123.291 120.200 0.129 0.000 2.092 134 E HA 0.366 4.714 4.350 -0.003 0.000 0.271 134 E C -0.845 175.786 176.600 0.052 0.000 0.919 134 E CA -0.755 55.679 56.400 0.057 0.000 0.760 134 E CB 1.290 31.001 29.700 0.019 0.000 1.106 134 E HN 0.231 nan 8.360 nan 0.000 0.408 135 I N 2.430 123.003 120.570 0.005 0.000 2.638 135 I HA 0.272 4.440 4.170 -0.003 0.000 0.286 135 I C 1.077 177.179 176.117 -0.025 0.000 1.088 135 I CA 0.189 61.462 61.300 -0.045 0.000 1.397 135 I CB 0.625 38.517 38.000 -0.180 0.000 1.414 135 I HN 0.630 nan 8.210 nan 0.000 0.566 136 G N 5.221 114.030 108.800 0.014 0.000 3.259 136 G HA2 0.477 4.435 3.960 -0.003 0.000 0.178 136 G HA3 0.477 4.435 3.960 -0.003 0.000 0.178 136 G C -0.377 174.585 174.900 0.104 0.000 1.129 136 G CA -0.829 44.291 45.100 0.033 0.000 0.816 136 G HN 0.656 nan 8.290 nan 0.000 0.634 137 R N 0.675 121.225 120.500 0.083 0.000 2.623 137 R HA 0.338 4.676 4.340 -0.003 0.000 0.271 137 R C -2.558 173.855 176.300 0.188 0.000 1.043 137 R CA -0.485 55.682 56.100 0.113 0.000 1.083 137 R CB 0.222 30.558 30.300 0.060 0.000 0.974 137 R HN 0.147 nan 8.270 nan 0.000 0.436 138 P HA 0.065 nan 4.420 nan 0.000 0.279 138 P C -0.338 176.938 177.300 -0.040 0.000 1.239 138 P CA -0.300 62.822 63.100 0.036 0.000 0.789 138 P CB 0.852 32.554 31.700 0.005 0.000 0.933 139 L N 0.839 121.987 121.223 -0.125 0.000 2.425 139 L HA 0.434 4.772 4.340 -0.003 0.000 0.215 139 L C 1.214 178.049 176.870 -0.059 0.000 1.065 139 L CA 0.621 55.439 54.840 -0.037 0.000 0.842 139 L CB -0.048 42.023 42.059 0.020 0.000 1.033 139 L HN 0.554 nan 8.230 nan 0.000 0.474 140 G N -0.833 107.882 108.800 -0.142 0.000 2.601 140 G HA2 0.403 4.361 3.960 -0.003 0.000 0.291 140 G HA3 0.403 4.361 3.960 -0.003 0.000 0.291 140 G C -1.309 173.521 174.900 -0.118 0.000 1.456 140 G CA -0.608 44.433 45.100 -0.098 0.000 0.804 140 G HN -0.196 nan 8.290 nan 0.000 0.499 141 K N -0.629 119.739 120.400 -0.053 0.000 2.617 141 K HA 0.874 5.192 4.320 -0.003 0.000 0.298 141 K C 0.447 177.056 176.600 0.015 0.000 0.984 141 K CA 0.069 56.346 56.287 -0.017 0.000 1.299 141 K CB 0.726 33.227 32.500 0.001 0.000 1.608 141 K HN 1.676 nan 8.250 nan 0.000 0.730 142 G N 0.229 109.055 108.800 0.043 0.000 2.465 142 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.681 142 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.681 142 G C -0.118 174.863 174.900 0.135 0.000 1.340 142 G CA -0.161 44.993 45.100 0.090 0.000 0.884 142 G HN 0.469 nan 8.290 nan 0.000 0.650 143 K N -0.350 120.151 120.400 0.168 0.000 2.160 143 K HA -0.034 4.284 4.320 -0.003 0.000 0.206 143 K C 1.726 178.286 176.600 -0.066 0.000 1.047 143 K CA 2.532 58.829 56.287 0.016 0.000 0.930 143 K CB -0.232 32.213 32.500 -0.092 0.000 0.720 143 K HN 0.416 nan 8.250 nan 0.000 0.450 144 F N -1.028 118.960 119.950 0.063 0.000 2.714 144 F HA 0.307 4.834 4.527 -0.001 0.000 0.294 144 F C 1.294 177.197 175.800 0.171 0.000 1.120 144 F CA 0.456 58.515 58.000 0.098 0.000 1.398 144 F CB 1.067 40.107 39.000 0.066 0.000 1.120 144 F HN 0.218 nan 8.300 nan 0.000 0.589 145 G N -0.785 108.194 108.800 0.298 0.000 2.455 145 G HA2 0.125 4.083 3.960 -0.003 0.000 0.223 145 G HA3 0.125 4.083 3.960 -0.003 0.000 0.223 145 G C -1.651 173.330 174.900 0.134 0.000 1.226 145 G CA -0.871 44.379 45.100 0.250 0.000 0.948 145 G HN -0.081 nan 8.290 nan 0.000 0.478 146 N N -0.898 117.856 118.700 0.090 0.000 2.312 146 N HA 0.671 5.409 4.740 -0.003 0.000 0.296 146 N C -0.996 174.417 175.510 -0.162 0.000 1.193 146 N CA -0.327 52.663 53.050 -0.101 0.000 0.773 146 N CB 2.524 40.852 38.487 -0.264 0.000 1.435 146 N HN 0.438 nan 8.380 nan 0.000 0.484 147 V N 1.551 121.291 119.914 -0.290 0.000 2.581 147 V HA 0.513 4.631 4.120 -0.003 0.000 0.303 147 V C -1.121 174.718 176.094 -0.425 0.000 1.041 147 V CA -0.541 61.644 62.300 -0.192 0.000 0.907 147 V CB 0.763 32.553 31.823 -0.055 0.000 0.994 147 V HN 0.530 nan 8.190 nan 0.000 0.442 148 Y N 2.592 122.913 120.300 0.036 0.000 2.477 148 Y HA 0.582 5.129 4.550 -0.005 0.000 0.347 148 Y C -0.141 175.757 175.900 -0.004 0.000 0.981 148 Y CA -1.038 57.074 58.100 0.019 0.000 1.033 148 Y CB 1.838 40.306 38.460 0.013 0.000 1.245 148 Y HN 0.539 nan 8.280 nan 0.000 0.455 149 L N 2.884 124.176 121.223 0.115 0.000 2.485 149 L HA 0.536 4.874 4.340 -0.003 0.000 0.275 149 L C -0.189 176.693 176.870 0.019 0.000 1.207 149 L CA 0.532 55.349 54.840 -0.037 0.000 0.855 149 L CB -0.172 41.793 42.059 -0.156 0.000 1.114 149 L HN 0.772 nan 8.230 nan 0.000 0.485 150 A N 5.605 128.419 122.820 -0.010 0.000 2.606 150 A HA 0.739 5.057 4.320 -0.003 0.000 0.293 150 A C -1.076 176.559 177.584 0.084 0.000 1.082 150 A CA -0.819 51.245 52.037 0.045 0.000 0.685 150 A CB 1.182 20.209 19.000 0.046 0.000 1.284 150 A HN 0.701 nan 8.150 nan 0.000 0.408 151 R N 1.171 121.741 120.500 0.117 0.000 2.480 151 R HA 0.379 4.717 4.340 -0.003 0.000 0.306 151 R C -0.861 175.499 176.300 0.100 0.000 0.958 151 R CA -0.464 55.694 56.100 0.097 0.000 0.861 151 R CB 1.286 31.597 30.300 0.018 0.000 1.171 151 R HN 0.786 nan 8.270 nan 0.000 0.445 152 E N 3.919 124.144 120.200 0.041 0.000 2.299 152 E HA -0.009 4.339 4.350 -0.003 0.000 0.272 152 E C -0.034 176.441 176.600 -0.209 0.000 1.043 152 E CA 0.321 56.555 56.400 -0.277 0.000 0.895 152 E CB 1.022 30.515 29.700 -0.344 0.000 1.011 152 E HN 0.585 nan 8.360 nan 0.000 0.432 153 K N 2.779 123.014 120.400 -0.276 0.000 2.032 153 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 153 K C 1.603 178.142 176.600 -0.102 0.000 1.048 153 K CA 1.277 57.475 56.287 -0.149 0.000 0.927 153 K CB 0.175 32.588 32.500 -0.145 0.000 0.712 153 K HN 0.421 nan 8.250 nan 0.000 0.441 154 Q N -0.502 119.233 119.800 -0.109 0.000 2.424 154 Q HA 0.033 4.371 4.340 -0.003 0.000 0.204 154 Q C 1.649 177.629 176.000 -0.034 0.000 0.933 154 Q CA 0.694 56.464 55.803 -0.055 0.000 0.929 154 Q CB 0.876 29.595 28.738 -0.032 0.000 1.037 154 Q HN 0.119 nan 8.270 nan 0.000 0.511 155 S N -0.171 115.504 115.700 -0.043 0.000 2.505 155 S HA 0.092 4.560 4.470 -0.003 0.000 0.216 155 S C 0.403 175.027 174.600 0.040 0.000 1.018 155 S CA -0.124 58.079 58.200 0.005 0.000 0.911 155 S CB 0.148 63.346 63.200 -0.004 0.000 0.818 155 S HN 0.263 nan 8.310 nan 0.000 0.497 156 K N 0.039 120.444 120.400 0.009 0.000 3.193 156 K HA -0.204 4.114 4.320 -0.003 0.000 0.294 156 K C -0.441 176.181 176.600 0.037 0.000 1.185 156 K CA 0.640 56.932 56.287 0.009 0.000 0.866 156 K CB -2.038 30.460 32.500 -0.004 0.000 1.227 156 K HN 0.527 nan 8.250 nan 0.000 0.467 157 F N 1.366 121.265 119.950 -0.084 0.000 2.443 157 F HA 0.216 4.740 4.527 -0.004 0.000 0.353 157 F C 0.817 176.598 175.800 -0.033 0.000 1.101 157 F CA -0.623 57.335 58.000 -0.069 0.000 1.226 157 F CB 0.527 39.453 39.000 -0.124 0.000 1.140 157 F HN -0.109 nan 8.300 nan 0.000 0.557 158 I N 7.095 127.495 120.570 -0.283 0.000 2.385 158 I HA 0.351 4.519 4.170 -0.003 0.000 0.294 158 I C -0.516 175.656 176.117 0.091 0.000 0.988 158 I CA -0.454 60.785 61.300 -0.103 0.000 1.265 158 I CB 1.240 39.140 38.000 -0.166 0.000 1.388 158 I HN 0.584 nan 8.210 nan 0.000 0.480 159 L N 4.151 125.469 121.223 0.158 0.000 3.041 159 L HA 0.864 5.202 4.340 -0.003 0.000 0.278 159 L C -0.928 176.046 176.870 0.174 0.000 1.051 159 L CA -0.956 54.066 54.840 0.304 0.000 0.957 159 L CB 1.238 43.555 42.059 0.431 0.000 1.538 159 L HN 0.469 nan 8.230 nan 0.000 0.393 160 A N 0.698 123.652 122.820 0.224 0.000 2.330 160 A HA 0.860 5.178 4.320 -0.003 0.000 0.327 160 A C -1.257 176.388 177.584 0.101 0.000 1.155 160 A CA -0.376 51.754 52.037 0.155 0.000 0.803 160 A CB 1.045 20.165 19.000 0.200 0.000 1.208 160 A HN 0.671 nan 8.150 nan 0.000 0.477 161 L N 2.044 123.313 121.223 0.077 0.000 2.280 161 L HA 0.405 4.743 4.340 -0.003 0.000 0.287 161 L C 0.275 177.217 176.870 0.120 0.000 1.023 161 L CA 0.057 54.931 54.840 0.057 0.000 0.819 161 L CB 1.266 43.327 42.059 0.004 0.000 1.212 161 L HN 0.732 nan 8.230 nan 0.000 0.420 162 K N 2.690 123.140 120.400 0.084 0.000 2.258 162 K HA 0.585 4.903 4.320 -0.003 0.000 0.284 162 K C -1.223 175.416 176.600 0.066 0.000 1.051 162 K CA -0.432 55.892 56.287 0.062 0.000 0.923 162 K CB 0.861 33.379 32.500 0.030 0.000 1.046 162 K HN 0.365 nan 8.250 nan 0.000 0.474 163 V N 6.564 126.521 119.914 0.072 0.000 2.378 163 V HA 0.433 4.551 4.120 -0.003 0.000 0.288 163 V C -0.513 175.489 176.094 -0.153 0.000 1.016 163 V CA -0.835 61.450 62.300 -0.026 0.000 0.840 163 V CB 0.952 32.864 31.823 0.147 0.000 0.994 163 V HN 0.652 nan 8.190 nan 0.000 0.431 164 L N 4.348 125.369 121.223 -0.337 0.000 2.401 164 L HA 0.643 4.981 4.340 -0.003 0.000 0.266 164 L C -1.095 175.555 176.870 -0.366 0.000 0.991 164 L CA -0.472 54.248 54.840 -0.199 0.000 0.818 164 L CB 2.523 44.537 42.059 -0.075 0.000 1.321 164 L HN 0.406 nan 8.230 nan 0.000 0.413 165 F N 1.306 121.240 119.950 -0.025 0.000 2.408 165 F HA 0.323 4.853 4.527 0.005 0.000 0.344 165 F C 1.470 177.254 175.800 -0.027 0.000 1.112 165 F CA -0.490 57.484 58.000 -0.043 0.000 1.096 165 F CB 1.384 40.374 39.000 -0.016 0.000 1.129 165 F HN 0.413 nan 8.300 nan 0.000 0.486 166 K N 2.135 122.606 120.400 0.118 0.000 2.280 166 K HA -0.131 4.187 4.320 -0.003 0.000 0.202 166 K C 1.884 178.533 176.600 0.081 0.000 1.047 166 K CA 1.068 57.388 56.287 0.055 0.000 0.942 166 K CB -0.240 32.265 32.500 0.008 0.000 0.739 166 K HN 0.751 nan 8.250 nan 0.000 0.457 167 A N 2.291 125.195 122.820 0.141 0.000 1.830 167 A HA -0.227 4.091 4.320 -0.003 0.000 0.214 167 A C 2.066 179.679 177.584 0.049 0.000 1.218 167 A CA 1.342 53.419 52.037 0.066 0.000 0.628 167 A CB -0.798 18.203 19.000 0.001 0.000 0.860 167 A HN 0.288 nan 8.150 nan 0.000 0.454 168 Q N -0.548 119.292 119.800 0.067 0.000 2.439 168 Q HA -0.035 4.303 4.340 -0.003 0.000 0.211 168 Q C 1.946 177.998 176.000 0.087 0.000 0.978 168 Q CA 0.753 56.558 55.803 0.003 0.000 0.897 168 Q CB -0.314 28.393 28.738 -0.053 0.000 0.956 168 Q HN 0.654 nan 8.270 nan 0.000 0.483 169 L N -0.065 121.264 121.223 0.175 0.000 2.095 169 L HA -0.146 4.192 4.340 -0.003 0.000 0.204 169 L C 1.706 178.625 176.870 0.083 0.000 1.080 169 L CA 1.175 56.134 54.840 0.199 0.000 0.759 169 L CB -0.016 42.101 42.059 0.097 0.000 0.914 169 L HN 0.198 nan 8.230 nan 0.000 0.439 170 E N -0.891 119.328 120.200 0.032 0.000 2.385 170 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 170 E C 1.835 178.435 176.600 0.000 0.000 1.013 170 E CA 0.046 56.443 56.400 -0.004 0.000 0.866 170 E CB 0.359 30.052 29.700 -0.012 0.000 0.832 170 E HN 0.194 nan 8.360 nan 0.000 0.500 171 K N 1.188 121.588 120.400 0.000 0.000 1.979 171 K HA 0.055 4.373 4.320 -0.003 0.000 0.213 171 K C 1.100 177.692 176.600 -0.013 0.000 1.036 171 K CA 0.923 57.197 56.287 -0.022 0.000 0.954 171 K CB -0.207 32.259 32.500 -0.056 0.000 0.743 171 K HN 0.029 nan 8.250 nan 0.000 0.443 172 A N 1.988 124.795 122.820 -0.020 0.000 3.051 172 A HA 0.263 4.581 4.320 -0.003 0.000 0.257 172 A C 0.379 178.026 177.584 0.105 0.000 1.785 172 A CA 0.302 52.353 52.037 0.024 0.000 1.420 172 A CB -1.266 17.711 19.000 -0.038 0.000 1.063 172 A HN 0.396 nan 8.150 nan 0.000 0.630 173 G N -0.086 108.748 108.800 0.056 0.000 2.420 173 G HA2 0.171 4.129 3.960 -0.003 0.000 0.273 173 G HA3 0.171 4.129 3.960 -0.003 0.000 0.273 173 G C 0.553 175.452 174.900 -0.001 0.000 0.671 173 G CA 0.753 45.864 45.100 0.018 0.000 1.054 173 G HN 1.549 nan 8.290 nan 0.000 0.295 174 V N -1.069 118.742 119.914 -0.171 0.000 3.623 174 V HA 0.185 4.303 4.120 -0.003 0.000 0.283 174 V C 1.351 177.165 176.094 -0.467 0.000 1.643 174 V CA 0.422 62.571 62.300 -0.252 0.000 1.121 174 V CB -0.091 31.705 31.823 -0.044 0.000 0.933 174 V HN 0.490 nan 8.190 nan 0.000 0.420 175 E N 1.797 121.680 120.200 -0.527 0.000 2.273 175 E HA -0.222 4.126 4.350 -0.003 0.000 0.198 175 E C 1.740 178.172 176.600 -0.279 0.000 1.002 175 E CA 2.287 58.490 56.400 -0.329 0.000 0.828 175 E CB -0.643 28.917 29.700 -0.234 0.000 0.747 175 E HN 0.989 nan 8.360 nan 0.000 0.491 176 H N 0.451 119.486 119.070 -0.059 0.000 2.270 176 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 176 H C 1.870 177.150 175.328 -0.080 0.000 1.077 176 H CA 1.400 57.409 56.048 -0.065 0.000 1.294 176 H CB -0.645 29.078 29.762 -0.065 0.000 1.371 176 H HN 0.094 nan 8.280 nan 0.000 0.491 177 Q N 0.166 120.019 119.800 0.089 0.000 2.181 177 Q HA -0.136 4.202 4.340 -0.003 0.000 0.205 177 Q C 2.329 178.301 176.000 -0.046 0.000 0.980 177 Q CA 1.305 57.110 55.803 0.003 0.000 0.862 177 Q CB -0.205 28.501 28.738 -0.052 0.000 0.905 177 Q HN 0.408 nan 8.270 nan 0.000 0.429 178 L N 0.793 121.958 121.223 -0.096 0.000 1.932 178 L HA -0.221 4.117 4.340 -0.003 0.000 0.217 178 L C 1.940 178.742 176.870 -0.113 0.000 1.077 178 L CA 1.847 56.615 54.840 -0.119 0.000 0.765 178 L CB -0.131 41.838 42.059 -0.150 0.000 0.888 178 L HN -0.073 nan 8.230 nan 0.000 0.433 179 R N -0.893 119.532 120.500 -0.126 0.000 2.339 179 R HA -0.028 4.310 4.340 -0.003 0.000 0.199 179 R C 2.211 178.453 176.300 -0.098 0.000 1.018 179 R CA 0.470 56.478 56.100 -0.153 0.000 1.036 179 R CB -0.275 29.936 30.300 -0.149 0.000 0.899 179 R HN 0.413 nan 8.270 nan 0.000 0.473 180 R N 0.869 121.334 120.500 -0.059 0.000 2.052 180 R HA -0.116 4.222 4.340 -0.003 0.000 0.226 180 R C 1.956 178.239 176.300 -0.028 0.000 1.145 180 R CA 1.533 57.612 56.100 -0.034 0.000 0.952 180 R CB -0.037 30.261 30.300 -0.003 0.000 0.847 180 R HN 0.225 nan 8.270 nan 0.000 0.431 181 E N 0.138 120.337 120.200 -0.000 0.000 2.070 181 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 181 E C 1.853 178.427 176.600 -0.043 0.000 1.004 181 E CA 1.905 58.326 56.400 0.035 0.000 0.805 181 E CB -0.027 29.721 29.700 0.078 0.000 0.744 181 E HN 0.190 nan 8.360 nan 0.000 0.451 182 V N 1.226 121.092 119.914 -0.081 0.000 2.282 182 V HA -0.315 3.803 4.120 -0.003 0.000 0.249 182 V C 2.517 178.574 176.094 -0.061 0.000 1.057 182 V CA 2.409 64.647 62.300 -0.104 0.000 1.032 182 V CB -0.806 30.859 31.823 -0.263 0.000 0.645 182 V HN 0.468 nan 8.190 nan 0.000 0.447 183 E N 0.559 120.708 120.200 -0.085 0.000 2.038 183 E HA -0.226 4.122 4.350 -0.003 0.000 0.195 183 E C 1.976 178.496 176.600 -0.133 0.000 1.000 183 E CA 2.251 58.582 56.400 -0.115 0.000 0.803 183 E CB -0.383 29.224 29.700 -0.154 0.000 0.750 183 E HN 0.600 nan 8.360 nan 0.000 0.448 184 I N 0.069 120.560 120.570 -0.132 0.000 2.233 184 I HA -0.175 3.993 4.170 -0.003 0.000 0.243 184 I C 2.746 178.698 176.117 -0.275 0.000 1.093 184 I CA 1.248 62.447 61.300 -0.168 0.000 1.380 184 I CB -0.339 37.586 38.000 -0.124 0.000 1.067 184 I HN 0.262 nan 8.210 nan 0.000 0.413 185 Q N -0.007 119.572 119.800 -0.369 0.000 2.472 185 Q HA -0.113 4.225 4.340 -0.003 0.000 0.208 185 Q C 2.151 178.055 176.000 -0.161 0.000 0.958 185 Q CA 0.730 56.260 55.803 -0.456 0.000 0.932 185 Q CB 0.225 28.718 28.738 -0.409 0.000 1.007 185 Q HN 0.384 nan 8.270 nan 0.000 0.508 186 S N -0.686 114.993 115.700 -0.035 0.000 2.315 186 S HA -0.096 4.372 4.470 -0.003 0.000 0.211 186 S C 1.479 176.171 174.600 0.154 0.000 1.029 186 S CA 0.481 58.740 58.200 0.099 0.000 0.956 186 S CB -0.282 63.042 63.200 0.207 0.000 0.918 186 S HN 0.549 nan 8.310 nan 0.000 0.470 187 H N 0.026 119.100 119.070 0.006 0.000 2.568 187 H HA 0.053 4.606 4.556 -0.003 0.000 0.281 187 H C -0.420 174.952 175.328 0.074 0.000 1.028 187 H CA -0.061 56.011 56.048 0.040 0.000 1.199 187 H CB -0.055 29.727 29.762 0.032 0.000 1.352 187 H HN 0.196 nan 8.280 nan 0.000 0.605 188 L N 1.225 122.541 121.223 0.156 0.000 2.357 188 L HA 0.257 4.595 4.340 -0.003 0.000 0.273 188 L C 0.247 177.170 176.870 0.088 0.000 1.080 188 L CA 0.007 54.956 54.840 0.183 0.000 0.803 188 L CB 1.182 43.278 42.059 0.062 0.000 1.174 188 L HN 0.013 nan 8.230 nan 0.000 0.443 189 R N 2.715 123.232 120.500 0.029 0.000 2.512 189 R HA 0.485 4.823 4.340 -0.003 0.000 0.291 189 R C -1.411 174.618 176.300 -0.452 0.000 1.097 189 R CA -0.698 55.325 56.100 -0.128 0.000 0.940 189 R CB 1.554 31.842 30.300 -0.019 0.000 1.198 189 R HN 0.668 nan 8.270 nan 0.000 0.429 190 H N 3.614 122.443 119.070 -0.402 0.000 3.121 190 H HA 0.181 4.735 4.556 -0.003 0.000 0.337 190 H C -2.165 173.054 175.328 -0.181 0.000 1.198 190 H CA -1.060 54.742 56.048 -0.410 0.000 1.274 190 H CB 2.753 32.164 29.762 -0.585 0.000 1.954 190 H HN 0.163 nan 8.280 nan 0.000 0.531 191 P HA -0.048 nan 4.420 nan 0.000 0.225 191 P C -0.153 177.207 177.300 0.101 0.000 1.148 191 P CA 1.050 64.120 63.100 -0.049 0.000 0.779 191 P CB 0.345 31.965 31.700 -0.133 0.000 0.780 192 N N -0.638 118.251 118.700 0.314 0.000 2.416 192 N HA 0.283 5.021 4.740 -0.003 0.000 0.267 192 N C -0.275 175.285 175.510 0.083 0.000 1.294 192 N CA -0.140 53.016 53.050 0.177 0.000 0.891 192 N CB 0.482 39.071 38.487 0.170 0.000 1.238 192 N HN 0.113 nan 8.380 nan 0.000 0.508 193 I N 0.800 121.419 120.570 0.082 0.000 2.533 193 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 193 I C -0.753 175.384 176.117 0.033 0.000 1.056 193 I CA -1.139 60.194 61.300 0.056 0.000 1.057 193 I CB 2.225 40.255 38.000 0.051 0.000 1.240 193 I HN -0.077 nan 8.210 nan 0.000 0.423 194 L N 6.685 127.937 121.223 0.047 0.000 2.534 194 L HA 0.138 4.476 4.340 -0.003 0.000 0.271 194 L C 0.602 177.431 176.870 -0.068 0.000 1.178 194 L CA 0.305 55.145 54.840 -0.000 0.000 0.907 194 L CB -0.110 41.963 42.059 0.024 0.000 1.164 194 L HN 0.439 nan 8.230 nan 0.000 0.482 195 R N 3.852 124.265 120.500 -0.146 0.000 2.570 195 R HA 0.149 4.487 4.340 -0.003 0.000 0.277 195 R C -0.666 175.383 176.300 -0.418 0.000 1.039 195 R CA -0.388 55.533 56.100 -0.298 0.000 1.065 195 R CB 0.303 30.337 30.300 -0.442 0.000 0.964 195 R HN 0.453 nan 8.270 nan 0.000 0.428 196 L N 3.872 124.911 121.223 -0.307 0.000 2.305 196 L HA 0.243 4.581 4.340 -0.003 0.000 0.284 196 L C -0.053 176.724 176.870 -0.154 0.000 1.013 196 L CA -0.092 54.619 54.840 -0.214 0.000 0.819 196 L CB 1.250 43.276 42.059 -0.055 0.000 1.227 196 L HN 0.591 nan 8.230 nan 0.000 0.417 197 Y N 3.688 124.056 120.300 0.114 0.000 2.301 197 Y HA 0.464 5.012 4.550 -0.004 0.000 0.295 197 Y C 1.481 177.489 175.900 0.179 0.000 1.119 197 Y CA 0.308 58.473 58.100 0.110 0.000 1.162 197 Y CB 0.498 38.988 38.460 0.050 0.000 1.046 197 Y HN 0.705 nan 8.280 nan 0.000 0.538 198 G N -1.558 107.465 108.800 0.371 0.000 2.435 198 G HA2 0.414 4.372 3.960 -0.003 0.000 0.296 198 G HA3 0.414 4.372 3.960 -0.003 0.000 0.296 198 G C -2.100 173.095 174.900 0.491 0.000 1.240 198 G CA -0.246 45.105 45.100 0.418 0.000 0.872 198 G HN 0.121 nan 8.290 nan 0.000 0.480 199 Y N -1.717 118.801 120.300 0.363 0.000 2.779 199 Y HA 0.794 5.341 4.550 -0.005 0.000 0.340 199 Y C -1.443 174.777 175.900 0.534 0.000 1.252 199 Y CA -1.896 56.415 58.100 0.351 0.000 1.072 199 Y CB 1.237 39.805 38.460 0.180 0.000 1.343 199 Y HN 1.625 nan 8.280 nan 0.000 0.450 200 F N -0.675 119.411 119.950 0.228 0.000 2.765 200 F HA 0.656 5.181 4.527 -0.003 0.000 0.313 200 F C -1.821 174.134 175.800 0.258 0.000 1.136 200 F CA -1.059 56.977 58.000 0.059 0.000 0.952 200 F CB 0.884 39.911 39.000 0.046 0.000 1.268 200 F HN 0.937 nan 8.300 nan 0.000 0.441 201 H N -0.462 118.776 119.070 0.280 0.000 2.731 201 H HA 0.838 5.392 4.556 -0.003 0.000 0.368 201 H C -1.283 174.185 175.328 0.234 0.000 1.168 201 H CA -0.447 55.679 56.048 0.131 0.000 1.181 201 H CB 1.829 31.641 29.762 0.082 0.000 1.743 201 H HN 0.647 nan 8.280 nan 0.000 0.547 202 D N 1.043 121.655 120.400 0.354 0.000 2.730 202 D HA 0.396 5.034 4.640 -0.003 0.000 0.202 202 D C 1.340 177.787 176.300 0.246 0.000 1.283 202 D CA -0.092 54.096 54.000 0.313 0.000 1.159 202 D CB -0.448 40.535 40.800 0.305 0.000 1.167 202 D HN 0.599 nan 8.370 nan 0.000 0.557 203 A N 0.008 122.931 122.820 0.172 0.000 1.849 203 A HA 0.038 4.356 4.320 -0.003 0.000 0.214 203 A C 2.146 179.789 177.584 0.098 0.000 1.269 203 A CA 2.239 54.348 52.037 0.121 0.000 0.605 203 A CB -1.450 17.615 19.000 0.109 0.000 0.937 203 A HN 0.524 nan 8.150 nan 0.000 0.461 204 T N 0.772 115.394 114.554 0.113 0.000 2.881 204 T HA 0.006 4.354 4.350 -0.003 0.000 0.270 204 T C 0.774 175.527 174.700 0.089 0.000 1.068 204 T CA 1.395 63.584 62.100 0.149 0.000 1.131 204 T CB -0.396 68.600 68.868 0.215 0.000 0.871 204 T HN 0.752 nan 8.240 nan 0.000 0.479 205 R N -0.972 119.474 120.500 -0.090 0.000 2.728 205 R HA 0.652 4.990 4.340 -0.003 0.000 0.274 205 R C -2.302 173.741 176.300 -0.429 0.000 1.030 205 R CA -0.936 54.933 56.100 -0.384 0.000 0.876 205 R CB 1.153 30.923 30.300 -0.884 0.000 1.259 205 R HN -0.054 nan 8.270 nan 0.000 0.468 206 V N 1.559 121.158 119.914 -0.527 0.000 2.495 206 V HA 0.482 4.600 4.120 -0.003 0.000 0.298 206 V C -1.321 174.380 176.094 -0.655 0.000 1.031 206 V CA -0.605 61.458 62.300 -0.395 0.000 0.871 206 V CB 1.426 33.182 31.823 -0.112 0.000 0.988 206 V HN 0.582 nan 8.190 nan 0.000 0.432 207 Y N 4.590 124.628 120.300 -0.437 0.000 2.364 207 Y HA 0.680 5.228 4.550 -0.003 0.000 0.340 207 Y C -0.162 175.560 175.900 -0.297 0.000 0.975 207 Y CA -0.755 56.992 58.100 -0.588 0.000 1.089 207 Y CB 1.784 39.387 38.460 -1.429 0.000 1.192 207 Y HN 0.392 nan 8.280 nan 0.000 0.454 208 L N 4.979 126.216 121.223 0.024 0.000 2.305 208 L HA 0.508 4.846 4.340 -0.003 0.000 0.284 208 L C -0.726 176.209 176.870 0.107 0.000 1.013 208 L CA -0.542 54.360 54.840 0.103 0.000 0.819 208 L CB 1.430 43.526 42.059 0.062 0.000 1.227 208 L HN 0.596 nan 8.230 nan 0.000 0.417 209 I N 5.123 125.795 120.570 0.170 0.000 2.281 209 I HA 0.265 4.433 4.170 -0.003 0.000 0.293 209 I C -0.314 175.905 176.117 0.169 0.000 1.085 209 I CA 0.019 61.411 61.300 0.154 0.000 1.257 209 I CB 0.399 38.523 38.000 0.206 0.000 1.430 209 I HN 0.377 nan 8.210 nan 0.000 0.489 210 L N 5.546 126.849 121.223 0.134 0.000 2.331 210 L HA 0.384 4.722 4.340 -0.003 0.000 0.275 210 L C 0.595 177.544 176.870 0.131 0.000 1.022 210 L CA -0.774 54.099 54.840 0.054 0.000 0.812 210 L CB 1.661 43.756 42.059 0.060 0.000 1.257 210 L HN 0.554 nan 8.230 nan 0.000 0.435 211 E N 1.736 121.882 120.200 -0.091 0.000 2.502 211 E HA -0.135 4.213 4.350 -0.003 0.000 0.261 211 E C -1.499 175.222 176.600 0.201 0.000 0.974 211 E CA 0.022 56.500 56.400 0.131 0.000 0.936 211 E CB 0.538 30.216 29.700 -0.036 0.000 0.926 211 E HN 0.396 nan 8.360 nan 0.000 0.459 212 Y N 3.198 123.583 120.300 0.142 0.000 2.342 212 Y HA 0.519 5.067 4.550 -0.003 0.000 0.334 212 Y C -1.019 174.915 175.900 0.056 0.000 1.067 212 Y CA -0.783 57.368 58.100 0.085 0.000 1.128 212 Y CB 1.438 39.947 38.460 0.082 0.000 1.200 212 Y HN 0.484 nan 8.280 nan 0.000 0.464 213 A N 8.605 131.064 122.820 -0.601 0.000 2.399 213 A HA 0.471 4.789 4.320 -0.003 0.000 0.327 213 A C -2.169 174.994 177.584 -0.703 0.000 1.367 213 A CA -1.785 49.943 52.037 -0.514 0.000 0.842 213 A CB 0.361 19.240 19.000 -0.203 0.000 1.142 213 A HN 0.724 nan 8.150 nan 0.000 0.495 214 P HA -0.222 nan 4.420 nan 0.000 0.218 214 P C 0.878 178.074 177.300 -0.174 0.000 1.165 214 P CA 1.467 64.289 63.100 -0.463 0.000 0.922 214 P CB 0.109 31.680 31.700 -0.214 0.000 0.794 215 L N -2.367 118.777 121.223 -0.131 0.000 2.653 215 L HA 0.276 4.614 4.340 -0.003 0.000 0.232 215 L C 1.437 178.291 176.870 -0.027 0.000 1.169 215 L CA -0.047 54.761 54.840 -0.052 0.000 0.951 215 L CB -1.255 40.777 42.059 -0.044 0.000 1.181 215 L HN 0.124 nan 8.230 nan 0.000 0.460 216 G N 0.946 109.725 108.800 -0.036 0.000 2.575 216 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.267 216 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.267 216 G C 0.148 175.053 174.900 0.009 0.000 1.264 216 G CA 0.004 45.106 45.100 0.004 0.000 0.935 216 G HN 0.384 nan 8.290 nan 0.000 0.568 217 T N -2.391 112.189 114.554 0.044 0.000 2.922 217 T HA 0.578 4.926 4.350 -0.003 0.000 0.285 217 T C 1.456 176.201 174.700 0.074 0.000 1.005 217 T CA 0.195 62.331 62.100 0.061 0.000 1.061 217 T CB 1.780 70.710 68.868 0.104 0.000 1.007 217 T HN 1.198 nan 8.240 nan 0.000 0.502 218 V N 1.671 121.612 119.914 0.045 0.000 2.626 218 V HA -0.076 4.042 4.120 -0.003 0.000 0.252 218 V C 1.996 178.175 176.094 0.142 0.000 1.067 218 V CA 1.500 63.811 62.300 0.019 0.000 1.081 218 V CB -1.424 30.316 31.823 -0.139 0.000 0.686 218 V HN 0.933 nan 8.190 nan 0.000 0.468 219 Y N 1.142 121.459 120.300 0.029 0.000 2.070 219 Y HA -0.259 4.289 4.550 -0.002 0.000 0.280 219 Y C 2.828 178.757 175.900 0.048 0.000 1.148 219 Y CA 2.015 60.136 58.100 0.035 0.000 1.125 219 Y CB -0.198 38.272 38.460 0.017 0.000 0.975 219 Y HN -0.024 nan 8.280 nan 0.000 0.492 220 R N 0.681 121.290 120.500 0.182 0.000 2.096 220 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 220 R C 2.126 178.446 176.300 0.033 0.000 1.127 220 R CA 1.694 57.843 56.100 0.082 0.000 0.968 220 R CB -0.566 29.817 30.300 0.138 0.000 0.861 220 R HN 0.464 nan 8.270 nan 0.000 0.440 221 E N 0.224 120.479 120.200 0.091 0.000 2.204 221 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 221 E C 1.671 178.418 176.600 0.245 0.000 0.990 221 E CA 0.647 57.133 56.400 0.144 0.000 0.821 221 E CB -0.147 29.633 29.700 0.133 0.000 0.750 221 E HN 0.089 nan 8.360 nan 0.000 0.477 222 L N 0.347 121.638 121.223 0.113 0.000 2.068 222 L HA -0.046 4.292 4.340 -0.003 0.000 0.204 222 L C 2.002 178.778 176.870 -0.157 0.000 1.076 222 L CA 1.674 56.435 54.840 -0.131 0.000 0.753 222 L CB -0.606 41.242 42.059 -0.351 0.000 0.910 222 L HN 0.120 nan 8.230 nan 0.000 0.439 223 Q N -0.501 119.162 119.800 -0.228 0.000 2.112 223 Q HA -0.284 4.054 4.340 -0.003 0.000 0.206 223 Q C 2.179 178.135 176.000 -0.073 0.000 0.987 223 Q CA 2.187 57.881 55.803 -0.183 0.000 0.858 223 Q CB -0.118 28.502 28.738 -0.197 0.000 0.905 223 Q HN 0.489 nan 8.270 nan 0.000 0.420 224 K N 0.194 120.577 120.400 -0.028 0.000 2.001 224 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 224 K C 1.907 178.521 176.600 0.023 0.000 1.048 224 K CA 1.079 57.372 56.287 0.009 0.000 0.932 224 K CB -0.041 32.476 32.500 0.028 0.000 0.715 224 K HN 0.100 nan 8.250 nan 0.000 0.437 225 L N 0.659 121.924 121.223 0.069 0.000 2.509 225 L HA -0.052 4.287 4.340 -0.003 0.000 0.222 225 L C 1.030 177.920 176.870 0.033 0.000 1.123 225 L CA 0.514 55.409 54.840 0.092 0.000 0.856 225 L CB -0.006 42.196 42.059 0.237 0.000 0.985 225 L HN 0.296 nan 8.230 nan 0.000 0.456 226 S N -0.957 114.727 115.700 -0.027 0.000 2.489 226 S HA -0.351 4.117 4.470 -0.003 0.000 0.243 226 S C 0.377 174.910 174.600 -0.111 0.000 1.283 226 S CA 1.873 60.026 58.200 -0.078 0.000 1.635 226 S CB -1.690 61.480 63.200 -0.051 0.000 2.140 226 S HN 0.694 nan 8.310 nan 0.000 0.658 227 K N -0.220 120.137 120.400 -0.072 0.000 2.598 227 K HA 0.666 4.984 4.320 -0.003 0.000 0.271 227 K C -1.088 175.594 176.600 0.138 0.000 0.947 227 K CA -1.114 55.113 56.287 -0.100 0.000 0.854 227 K CB 0.513 32.978 32.500 -0.058 0.000 1.401 227 K HN 0.140 nan 8.250 nan 0.000 0.415 228 F N 1.295 121.266 119.950 0.034 0.000 2.403 228 F HA 0.255 4.780 4.527 -0.004 0.000 0.326 228 F C 0.746 176.578 175.800 0.055 0.000 1.081 228 F CA -0.924 57.093 58.000 0.029 0.000 1.041 228 F CB 1.356 40.376 39.000 0.033 0.000 1.234 228 F HN 0.752 nan 8.300 nan 0.000 0.503 229 D N -0.252 120.284 120.400 0.227 0.000 2.433 229 D HA 0.084 4.722 4.640 -0.003 0.000 0.255 229 D C 0.431 176.834 176.300 0.170 0.000 1.226 229 D CA -0.419 53.666 54.000 0.143 0.000 1.015 229 D CB 0.469 41.298 40.800 0.048 0.000 1.091 229 D HN 0.572 nan 8.370 nan 0.000 0.527 230 E N -0.882 119.402 120.200 0.141 0.000 2.107 230 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 230 E C 1.907 178.459 176.600 -0.081 0.000 0.982 230 E CA 0.793 57.290 56.400 0.163 0.000 0.809 230 E CB -0.128 29.672 29.700 0.167 0.000 0.756 230 E HN 0.517 nan 8.360 nan 0.000 0.459 231 Q N 1.141 120.871 119.800 -0.117 0.000 2.123 231 Q HA -0.129 4.209 4.340 -0.003 0.000 0.199 231 Q C 2.053 177.941 176.000 -0.186 0.000 0.966 231 Q CA 1.084 56.771 55.803 -0.193 0.000 0.845 231 Q CB -0.424 28.216 28.738 -0.163 0.000 0.907 231 Q HN 0.194 nan 8.270 nan 0.000 0.439 232 R N 1.091 121.497 120.500 -0.156 0.000 2.062 232 R HA -0.075 4.263 4.340 -0.003 0.000 0.231 232 R C 2.176 178.387 176.300 -0.149 0.000 1.136 232 R CA 1.930 57.860 56.100 -0.282 0.000 0.948 232 R CB -0.324 29.800 30.300 -0.293 0.000 0.845 232 R HN 0.247 nan 8.270 nan 0.000 0.430 233 T N 0.809 115.462 114.554 0.166 0.000 2.665 233 T HA -0.210 4.138 4.350 -0.003 0.000 0.268 233 T C 1.842 176.781 174.700 0.398 0.000 1.035 233 T CA 1.673 64.066 62.100 0.489 0.000 1.151 233 T CB -0.440 68.780 68.868 0.588 0.000 0.862 233 T HN 0.502 nan 8.240 nan 0.000 0.438 234 A N 1.227 124.125 122.820 0.130 0.000 1.930 234 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 234 A C 2.563 180.167 177.584 0.033 0.000 1.175 234 A CA 1.994 54.038 52.037 0.013 0.000 0.627 234 A CB -1.133 17.633 19.000 -0.391 0.000 0.815 234 A HN 0.522 nan 8.150 nan 0.000 0.443 235 T N -1.020 113.496 114.554 -0.063 0.000 2.674 235 T HA -0.154 4.194 4.350 -0.003 0.000 0.265 235 T C 1.764 176.465 174.700 0.002 0.000 1.039 235 T CA 1.664 63.699 62.100 -0.109 0.000 1.150 235 T CB -0.524 68.178 68.868 -0.277 0.000 0.864 235 T HN 0.462 nan 8.240 nan 0.000 0.427 236 Y N 1.381 121.719 120.300 0.063 0.000 2.114 236 Y HA -0.120 4.428 4.550 -0.003 0.000 0.282 236 Y C 2.467 178.486 175.900 0.199 0.000 1.165 236 Y CA 0.076 58.255 58.100 0.132 0.000 1.148 236 Y CB -0.837 37.741 38.460 0.196 0.000 0.972 236 Y HN 0.129 nan 8.280 nan 0.000 0.504 237 I N -0.250 120.565 120.570 0.409 0.000 2.163 237 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 237 I C 2.211 178.445 176.117 0.194 0.000 1.085 237 I CA 2.138 63.613 61.300 0.291 0.000 1.347 237 I CB -1.756 36.413 38.000 0.282 0.000 1.044 237 I HN 0.283 nan 8.210 nan 0.000 0.408 238 T N 0.063 114.712 114.554 0.159 0.000 2.595 238 T HA -0.227 4.122 4.350 -0.003 0.000 0.264 238 T C 1.778 176.552 174.700 0.122 0.000 1.058 238 T CA 1.444 63.615 62.100 0.118 0.000 1.166 238 T CB -0.650 68.264 68.868 0.077 0.000 0.863 238 T HN 0.303 nan 8.240 nan 0.000 0.415 239 E N 0.413 120.690 120.200 0.127 0.000 2.169 239 E HA -0.172 4.176 4.350 -0.003 0.000 0.202 239 E C 1.985 178.658 176.600 0.122 0.000 1.016 239 E CA 1.019 57.499 56.400 0.135 0.000 0.817 239 E CB -0.234 29.559 29.700 0.155 0.000 0.736 239 E HN 0.180 nan 8.360 nan 0.000 0.462 240 L N -0.027 121.278 121.223 0.136 0.000 2.102 240 L HA 0.067 4.405 4.340 -0.003 0.000 0.202 240 L C 2.084 178.987 176.870 0.055 0.000 1.076 240 L CA 1.795 56.691 54.840 0.093 0.000 0.761 240 L CB -0.988 41.152 42.059 0.135 0.000 0.921 240 L HN 0.060 nan 8.230 nan 0.000 0.444 241 A N 0.093 122.967 122.820 0.090 0.000 1.859 241 A HA -0.306 4.012 4.320 -0.003 0.000 0.217 241 A C 2.054 179.681 177.584 0.071 0.000 1.198 241 A CA 2.403 54.494 52.037 0.090 0.000 0.629 241 A CB -1.128 17.939 19.000 0.112 0.000 0.830 241 A HN 0.652 nan 8.150 nan 0.000 0.446 242 N N 0.264 119.016 118.700 0.086 0.000 2.069 242 N HA -0.084 4.654 4.740 -0.003 0.000 0.191 242 N C 1.955 177.450 175.510 -0.025 0.000 1.031 242 N CA 1.404 54.521 53.050 0.111 0.000 0.852 242 N CB -0.350 38.253 38.487 0.194 0.000 1.018 242 N HN 0.518 nan 8.380 nan 0.000 0.423 243 A N 1.343 124.059 122.820 -0.173 0.000 1.892 243 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 243 A C 2.174 179.611 177.584 -0.246 0.000 1.188 243 A CA 1.299 53.058 52.037 -0.464 0.000 0.631 243 A CB -0.947 17.907 19.000 -0.243 0.000 0.822 243 A HN 0.231 nan 8.150 nan 0.000 0.447 244 L N -0.950 120.190 121.223 -0.137 0.000 2.141 244 L HA -0.131 4.208 4.340 -0.003 0.000 0.209 244 L C 2.885 179.631 176.870 -0.207 0.000 1.094 244 L CA 1.252 55.972 54.840 -0.200 0.000 0.763 244 L CB -0.287 41.702 42.059 -0.118 0.000 0.908 244 L HN 0.467 nan 8.230 nan 0.000 0.437 245 S N -0.948 114.744 115.700 -0.012 0.000 2.355 245 S HA -0.245 4.223 4.470 -0.003 0.000 0.222 245 S C 1.981 176.646 174.600 0.107 0.000 1.031 245 S CA 1.063 59.324 58.200 0.103 0.000 0.993 245 S CB -0.310 62.973 63.200 0.138 0.000 0.859 245 S HN 0.492 nan 8.310 nan 0.000 0.453 246 Y N 1.140 121.432 120.300 -0.014 0.000 2.241 246 Y HA -0.231 4.317 4.550 -0.004 0.000 0.286 246 Y C 2.388 178.301 175.900 0.022 0.000 1.166 246 Y CA 1.707 59.832 58.100 0.041 0.000 1.203 246 Y CB -0.542 37.973 38.460 0.091 0.000 0.977 246 Y HN 0.377 nan 8.280 nan 0.000 0.529 247 C N -0.772 118.555 119.300 0.046 0.000 2.492 247 C HA -0.056 4.402 4.460 -0.003 0.000 0.279 247 C C 2.405 177.395 174.990 0.000 0.000 1.335 247 C CA 1.128 60.155 59.018 0.015 0.000 1.734 247 C CB -1.356 26.385 27.740 0.001 0.000 2.027 247 C HN 0.639 nan 8.230 nan 0.000 0.496 248 H N 1.229 120.325 119.070 0.044 0.000 2.389 248 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 248 H C 2.526 177.848 175.328 -0.010 0.000 1.081 248 H CA 1.657 57.724 56.048 0.032 0.000 1.345 248 H CB -0.018 29.772 29.762 0.047 0.000 1.393 248 H HN 0.567 nan 8.280 nan 0.000 0.520 249 S N 1.160 116.903 115.700 0.072 0.000 2.387 249 S HA -0.176 4.292 4.470 -0.003 0.000 0.230 249 S C 1.554 176.112 174.600 -0.069 0.000 1.035 249 S CA 1.251 59.438 58.200 -0.021 0.000 1.014 249 S CB -0.097 63.048 63.200 -0.092 0.000 0.836 249 S HN 0.341 nan 8.310 nan 0.000 0.466 250 K N 0.395 120.724 120.400 -0.119 0.000 2.500 250 K HA 0.267 4.585 4.320 -0.003 0.000 0.206 250 K C -0.106 176.488 176.600 -0.009 0.000 1.034 250 K CA -0.399 55.828 56.287 -0.099 0.000 1.179 250 K CB 0.147 32.534 32.500 -0.188 0.000 0.884 250 K HN 0.061 nan 8.250 nan 0.000 0.493 251 R N 0.697 121.217 120.500 0.033 0.000 3.405 251 R HA -0.144 4.194 4.340 -0.003 0.000 0.258 251 R C -1.116 175.241 176.300 0.095 0.000 1.030 251 R CA 0.382 56.523 56.100 0.068 0.000 0.691 251 R CB -2.369 27.952 30.300 0.035 0.000 1.093 251 R HN 0.020 nan 8.270 nan 0.000 0.448 252 V N 2.060 122.053 119.914 0.132 0.000 2.417 252 V HA 0.532 4.650 4.120 -0.003 0.000 0.291 252 V C 0.942 177.179 176.094 0.239 0.000 1.024 252 V CA -0.688 61.713 62.300 0.169 0.000 0.861 252 V CB 2.274 34.196 31.823 0.165 0.000 0.985 252 V HN 0.127 nan 8.190 nan 0.000 0.436 253 I N 3.319 124.040 120.570 0.252 0.000 2.441 253 I HA 0.426 4.594 4.170 -0.003 0.000 0.295 253 I C 1.071 177.352 176.117 0.273 0.000 0.994 253 I CA -0.565 60.906 61.300 0.285 0.000 1.144 253 I CB 1.703 39.867 38.000 0.273 0.000 1.314 253 I HN 0.732 nan 8.210 nan 0.000 0.445 254 H N 5.874 125.007 119.070 0.105 0.000 2.361 254 H HA 0.137 4.691 4.556 -0.003 0.000 0.308 254 H C 0.820 176.160 175.328 0.020 0.000 1.053 254 H CA 0.989 57.034 56.048 -0.005 0.000 1.377 254 H CB 0.542 30.192 29.762 -0.186 0.000 1.434 254 H HN 0.652 nan 8.280 nan 0.000 0.548 255 R N -0.713 119.778 120.500 -0.015 0.000 3.590 255 R HA -0.178 4.160 4.340 -0.003 0.000 0.463 255 R C -0.534 175.655 176.300 -0.184 0.000 0.657 255 R CA 1.399 57.466 56.100 -0.056 0.000 1.512 255 R CB -1.560 28.741 30.300 0.002 0.000 2.154 255 R HN 0.316 nan 8.270 nan 0.000 0.409 256 D N 0.634 120.767 120.400 -0.444 0.000 2.607 256 D HA 0.332 4.970 4.640 -0.003 0.000 0.318 256 D C -0.411 175.740 176.300 -0.248 0.000 1.212 256 D CA -0.282 53.458 54.000 -0.433 0.000 0.861 256 D CB 0.307 40.757 40.800 -0.584 0.000 1.064 256 D HN 0.222 nan 8.370 nan 0.000 0.500 257 I N 2.941 123.450 120.570 -0.101 0.000 2.410 257 I HA 0.098 4.266 4.170 -0.003 0.000 0.288 257 I C 0.682 176.584 176.117 -0.358 0.000 1.106 257 I CA -0.505 60.744 61.300 -0.084 0.000 1.389 257 I CB -0.330 37.660 38.000 -0.016 0.000 1.561 257 I HN 0.069 nan 8.210 nan 0.000 0.605 258 K N 1.675 121.767 120.400 -0.513 0.000 2.118 258 K HA 0.447 4.765 4.320 -0.003 0.000 0.264 258 K C -2.296 174.097 176.600 -0.345 0.000 1.000 258 K CA -1.557 54.231 56.287 -0.830 0.000 0.929 258 K CB 1.045 33.031 32.500 -0.855 0.000 1.021 258 K HN -0.181 nan 8.250 nan 0.000 0.463 259 P HA -0.242 nan 4.420 nan 0.000 0.216 259 P C 0.626 177.959 177.300 0.057 0.000 1.157 259 P CA 1.670 64.811 63.100 0.068 0.000 0.880 259 P CB 0.055 31.906 31.700 0.251 0.000 0.791 260 E N -1.029 119.163 120.200 -0.014 0.000 2.208 260 E HA -0.239 4.109 4.350 -0.003 0.000 0.202 260 E C 1.110 177.649 176.600 -0.103 0.000 1.014 260 E CA 1.252 57.551 56.400 -0.167 0.000 0.819 260 E CB -0.738 28.772 29.700 -0.316 0.000 0.735 260 E HN 0.310 nan 8.360 nan 0.000 0.469 261 N N -0.093 118.544 118.700 -0.105 0.000 2.322 261 N HA 0.109 4.847 4.740 -0.003 0.000 0.194 261 N C -0.583 174.888 175.510 -0.065 0.000 1.126 261 N CA 0.314 53.314 53.050 -0.083 0.000 0.845 261 N CB 0.433 38.865 38.487 -0.090 0.000 0.976 261 N HN 0.048 nan 8.380 nan 0.000 0.475 262 L N 1.256 122.453 121.223 -0.044 0.000 2.318 262 L HA 0.423 4.761 4.340 -0.003 0.000 0.277 262 L C -0.256 176.599 176.870 -0.025 0.000 1.008 262 L CA -0.471 54.347 54.840 -0.038 0.000 0.846 262 L CB 1.290 43.331 42.059 -0.031 0.000 1.220 262 L HN -0.155 nan 8.230 nan 0.000 0.423 263 L N 3.651 124.860 121.223 -0.024 0.000 2.439 263 L HA 0.521 4.859 4.340 -0.003 0.000 0.259 263 L C -0.311 176.546 176.870 -0.022 0.000 1.129 263 L CA -0.601 54.225 54.840 -0.022 0.000 0.803 263 L CB 1.314 43.357 42.059 -0.026 0.000 1.161 263 L HN 0.439 nan 8.230 nan 0.000 0.462 264 L N 0.436 121.639 121.223 -0.032 0.000 2.362 264 L HA 0.549 4.887 4.340 -0.003 0.000 0.275 264 L C 0.420 177.251 176.870 -0.065 0.000 0.998 264 L CA -0.484 54.342 54.840 -0.022 0.000 0.820 264 L CB 1.743 43.796 42.059 -0.010 0.000 1.270 264 L HN 0.633 nan 8.230 nan 0.000 0.415 265 G N 0.097 108.869 108.800 -0.047 0.000 2.563 265 G HA2 0.256 4.214 3.960 -0.003 0.000 0.283 265 G HA3 0.256 4.214 3.960 -0.003 0.000 0.283 265 G C 0.984 175.840 174.900 -0.072 0.000 1.309 265 G CA 0.258 45.316 45.100 -0.071 0.000 1.022 265 G HN 0.700 nan 8.290 nan 0.000 0.501 266 S N -0.824 114.833 115.700 -0.072 0.000 2.382 266 S HA -0.055 4.413 4.470 -0.003 0.000 0.228 266 S C 2.480 177.052 174.600 -0.046 0.000 1.027 266 S CA 1.678 59.842 58.200 -0.059 0.000 0.991 266 S CB -0.498 62.675 63.200 -0.046 0.000 0.823 266 S HN 1.027 nan 8.310 nan 0.000 0.469 267 A N 1.132 123.927 122.820 -0.042 0.000 2.019 267 A HA 0.405 4.723 4.320 -0.003 0.000 0.219 267 A C 1.942 179.495 177.584 -0.053 0.000 1.164 267 A CA 1.232 53.243 52.037 -0.044 0.000 0.644 267 A CB -1.337 17.640 19.000 -0.038 0.000 0.805 267 A HN 1.729 nan 8.150 nan 0.000 0.449 268 G N -0.527 108.246 108.800 -0.044 0.000 2.138 268 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.193 268 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.193 268 G C -0.159 174.742 174.900 0.000 0.000 0.998 268 G CA 0.198 45.275 45.100 -0.037 0.000 0.668 268 G HN 0.945 nan 8.290 nan 0.000 0.516 269 E N 1.044 121.248 120.200 0.006 0.000 2.283 269 E HA 0.487 4.835 4.350 -0.003 0.000 0.278 269 E C 0.190 176.844 176.600 0.089 0.000 1.027 269 E CA -1.036 55.389 56.400 0.041 0.000 0.843 269 E CB 1.686 31.396 29.700 0.017 0.000 1.062 269 E HN 0.242 nan 8.360 nan 0.000 0.401 270 L N 3.117 124.439 121.223 0.166 0.000 2.628 270 L HA -0.026 4.312 4.340 -0.003 0.000 0.274 270 L C 0.105 177.019 176.870 0.073 0.000 1.209 270 L CA 1.238 56.164 54.840 0.143 0.000 0.930 270 L CB -0.040 42.144 42.059 0.208 0.000 1.183 270 L HN 0.489 nan 8.230 nan 0.000 0.492 271 K N 5.961 126.381 120.400 0.033 0.000 2.426 271 K HA 0.488 4.806 4.320 -0.003 0.000 0.254 271 K C -0.970 175.627 176.600 -0.006 0.000 0.936 271 K CA -0.616 55.682 56.287 0.018 0.000 0.801 271 K CB 1.832 34.337 32.500 0.008 0.000 1.139 271 K HN 0.449 nan 8.250 nan 0.000 0.424 272 I N 3.277 123.839 120.570 -0.014 0.000 2.301 272 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 272 I C 0.432 176.538 176.117 -0.019 0.000 1.046 272 I CA -0.299 60.953 61.300 -0.081 0.000 1.282 272 I CB 1.169 39.060 38.000 -0.183 0.000 1.409 272 I HN 0.682 nan 8.210 nan 0.000 0.484 273 A N 5.108 127.906 122.820 -0.036 0.000 2.240 273 A HA 0.376 4.694 4.320 -0.003 0.000 0.292 273 A C -0.013 177.592 177.584 0.035 0.000 1.121 273 A CA -0.261 51.808 52.037 0.053 0.000 0.851 273 A CB 0.413 19.431 19.000 0.030 0.000 1.167 273 A HN 0.777 nan 8.150 nan 0.000 0.503 274 D N -2.532 117.982 120.400 0.189 0.000 10.616 274 D HA -0.169 4.469 4.640 -0.003 0.000 0.332 274 D C -1.213 175.247 176.300 0.267 0.000 3.007 274 D CA 1.194 55.323 54.000 0.215 0.000 2.638 274 D CB -0.393 40.456 40.800 0.082 0.000 1.132 274 D HN 0.450 nan 8.370 nan 0.000 0.895 275 F N 0.931 121.002 119.950 0.201 0.000 2.608 275 F HA 0.306 4.830 4.527 -0.004 0.000 0.383 275 F C 1.630 177.509 175.800 0.132 0.000 1.371 275 F CA 0.028 58.170 58.000 0.236 0.000 1.123 275 F CB 0.716 39.828 39.000 0.186 0.000 1.207 275 F HN 0.387 nan 8.300 nan 0.000 0.512 276 G N -0.223 108.720 108.800 0.240 0.000 2.442 276 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.219 276 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.219 276 G C 0.745 175.753 174.900 0.180 0.000 1.141 276 G CA 0.755 45.971 45.100 0.194 0.000 0.763 276 G HN 0.418 nan 8.290 nan 0.000 0.554 277 W N 0.778 122.029 121.300 -0.081 0.000 3.067 277 W HA 0.623 5.280 4.660 -0.004 0.000 0.417 277 W C 0.780 177.256 176.519 -0.073 0.000 1.029 277 W CA -1.339 55.952 57.345 -0.089 0.000 1.992 277 W CB -0.163 29.209 29.460 -0.147 0.000 1.122 277 W HN -0.020 nan 8.180 nan 0.000 0.681 278 S N 0.770 116.584 115.700 0.189 0.000 2.537 278 S HA 0.586 5.054 4.470 -0.003 0.000 0.275 278 S C -0.284 174.431 174.600 0.193 0.000 1.272 278 S CA -0.298 58.046 58.200 0.241 0.000 1.050 278 S CB 0.925 64.434 63.200 0.515 0.000 0.961 278 S HN -0.050 nan 8.310 nan 0.000 0.496 292 T N 0.818 115.386 114.554 0.024 0.000 2.902 292 T HA 0.190 4.538 4.350 -0.003 0.000 0.301 292 T C 1.741 176.411 174.700 -0.050 0.000 1.012 292 T CA 0.022 62.133 62.100 0.019 0.000 1.151 292 T CB 0.040 68.923 68.868 0.026 0.000 0.946 292 T HN 0.395 nan 8.240 nan 0.000 0.542 293 L N 3.571 124.733 121.223 -0.102 0.000 2.341 293 L HA 0.075 4.413 4.340 -0.003 0.000 0.214 293 L C 2.464 179.246 176.870 -0.148 0.000 1.115 293 L CA 0.258 54.988 54.840 -0.183 0.000 0.820 293 L CB -0.340 41.502 42.059 -0.361 0.000 0.944 293 L HN 0.659 nan 8.230 nan 0.000 0.452 294 D N 0.610 120.919 120.400 -0.152 0.000 2.254 294 D HA -0.237 4.401 4.640 -0.003 0.000 0.201 294 D C 1.354 177.410 176.300 -0.406 0.000 0.998 294 D CA 1.881 55.705 54.000 -0.293 0.000 0.885 294 D CB 0.079 40.611 40.800 -0.446 0.000 0.915 294 D HN 0.433 nan 8.370 nan 0.000 0.460 295 Y N -0.591 119.713 120.300 0.007 0.000 2.467 295 Y HA 0.271 4.819 4.550 -0.004 0.000 0.250 295 Y C 0.727 176.691 175.900 0.108 0.000 1.155 295 Y CA -0.340 57.791 58.100 0.051 0.000 1.249 295 Y CB 0.532 38.973 38.460 -0.032 0.000 1.146 295 Y HN -0.205 nan 8.280 nan 0.000 0.524 296 L N 3.521 124.799 121.223 0.090 0.000 2.350 296 L HA 0.345 4.683 4.340 -0.003 0.000 0.275 296 L C -2.233 174.472 176.870 -0.275 0.000 1.099 296 L CA -2.008 52.787 54.840 -0.075 0.000 0.808 296 L CB 0.912 42.862 42.059 -0.182 0.000 1.149 296 L HN -0.149 nan 8.230 nan 0.000 0.442 297 P HA 0.303 nan 4.420 nan 0.000 0.280 297 P C -2.477 174.204 177.300 -1.032 0.000 1.272 297 P CA -1.972 60.190 63.100 -1.565 0.000 0.819 297 P CB 0.797 31.775 31.700 -1.203 0.000 1.122 298 P HA -0.197 nan 4.420 nan 0.000 0.215 298 P C 1.619 178.594 177.300 -0.542 0.000 1.153 298 P CA 1.742 64.369 63.100 -0.788 0.000 0.853 298 P CB -0.151 30.994 31.700 -0.924 0.000 0.788 299 E N -0.139 119.756 120.200 -0.509 0.000 2.038 299 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 299 E C 2.021 178.478 176.600 -0.237 0.000 1.000 299 E CA 1.439 57.666 56.400 -0.289 0.000 0.803 299 E CB -1.432 28.149 29.700 -0.197 0.000 0.750 299 E HN 0.263 nan 8.360 nan 0.000 0.448 300 M N 0.457 119.876 119.600 -0.301 0.000 2.117 300 M HA -0.070 4.408 4.480 -0.003 0.000 0.262 300 M C 2.631 178.806 176.300 -0.209 0.000 1.065 300 M CA 1.297 56.435 55.300 -0.270 0.000 1.114 300 M CB -0.223 32.181 32.600 -0.325 0.000 1.361 300 M HN 0.119 nan 8.290 nan 0.000 0.408 301 I N 0.154 120.543 120.570 -0.302 0.000 2.252 301 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 301 I C 1.750 177.752 176.117 -0.191 0.000 1.102 301 I CA 1.643 62.748 61.300 -0.325 0.000 1.385 301 I CB -0.066 37.566 38.000 -0.615 0.000 1.064 301 I HN 0.362 nan 8.210 nan 0.000 0.414 302 E N 0.209 120.299 120.200 -0.183 0.000 2.285 302 E HA -0.022 4.326 4.350 -0.003 0.000 0.194 302 E C 1.268 177.896 176.600 0.047 0.000 0.997 302 E CA 0.718 57.121 56.400 0.005 0.000 0.845 302 E CB 0.115 29.800 29.700 -0.026 0.000 0.782 302 E HN 0.726 nan 8.360 nan 0.000 0.491 303 G N 1.387 110.186 108.800 -0.001 0.000 2.154 303 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.186 303 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.186 303 G C 0.228 175.141 174.900 0.021 0.000 1.000 303 G CA -0.163 44.950 45.100 0.022 0.000 0.664 303 G HN 0.054 nan 8.290 nan 0.000 0.513 304 R N -1.058 119.443 120.500 0.001 0.000 2.519 304 R HA 0.714 5.052 4.340 -0.003 0.000 0.244 304 R C 0.562 176.888 176.300 0.043 0.000 1.241 304 R CA -0.825 55.281 56.100 0.010 0.000 1.120 304 R CB 0.193 30.485 30.300 -0.014 0.000 1.333 304 R HN 0.213 nan 8.270 nan 0.000 0.587 305 M N 2.684 122.299 119.600 0.025 0.000 2.217 305 M HA 0.014 4.492 4.480 -0.003 0.000 0.352 305 M C -0.636 175.693 176.300 0.050 0.000 1.376 305 M CA 0.508 55.820 55.300 0.020 0.000 1.107 305 M CB 0.178 32.770 32.600 -0.012 0.000 1.723 305 M HN 0.479 nan 8.290 nan 0.000 0.461 306 H N 3.299 122.344 119.070 -0.042 0.000 2.589 306 H HA 0.618 5.172 4.556 -0.003 0.000 0.351 306 H C -1.653 173.659 175.328 -0.026 0.000 1.074 306 H CA -0.925 55.095 56.048 -0.046 0.000 1.203 306 H CB 1.083 30.813 29.762 -0.053 0.000 1.558 306 H HN 0.722 nan 8.280 nan 0.000 0.522 307 D N 2.188 122.568 120.400 -0.034 0.000 2.666 307 D HA -0.009 4.629 4.640 -0.003 0.000 0.252 307 D C 1.160 177.476 176.300 0.026 0.000 1.143 307 D CA -0.552 53.410 54.000 -0.063 0.000 1.096 307 D CB 0.474 41.235 40.800 -0.064 0.000 1.260 307 D HN 0.600 nan 8.370 nan 0.000 0.633 308 E N -0.051 120.129 120.200 -0.034 0.000 2.472 308 E HA -0.158 4.190 4.350 -0.003 0.000 0.200 308 E C 0.892 177.443 176.600 -0.082 0.000 1.046 308 E CA 0.563 56.916 56.400 -0.078 0.000 0.871 308 E CB -0.153 29.326 29.700 -0.367 0.000 0.806 308 E HN 0.252 nan 8.360 nan 0.000 0.533 309 K N 1.191 121.575 120.400 -0.027 0.000 2.362 309 K HA -0.052 4.266 4.320 -0.003 0.000 0.200 309 K C 2.316 178.976 176.600 0.100 0.000 1.046 309 K CA 1.044 57.345 56.287 0.023 0.000 0.952 309 K CB -0.511 32.002 32.500 0.021 0.000 0.753 309 K HN 0.311 nan 8.250 nan 0.000 0.466 310 V N 0.056 120.033 119.914 0.106 0.000 2.278 310 V HA -0.289 3.829 4.120 -0.003 0.000 0.251 310 V C 1.639 177.851 176.094 0.197 0.000 1.062 310 V CA 2.159 64.527 62.300 0.114 0.000 1.038 310 V CB -0.585 31.295 31.823 0.095 0.000 0.646 310 V HN 0.107 nan 8.190 nan 0.000 0.447 311 D N 0.200 120.732 120.400 0.220 0.000 2.218 311 D HA -0.066 4.572 4.640 -0.003 0.000 0.204 311 D C 2.021 178.447 176.300 0.211 0.000 0.976 311 D CA 1.422 55.564 54.000 0.236 0.000 0.853 311 D CB -0.091 40.898 40.800 0.316 0.000 0.939 311 D HN 0.478 nan 8.370 nan 0.000 0.481 312 L N 0.078 121.426 121.223 0.207 0.000 2.156 312 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 312 L C 2.286 179.257 176.870 0.168 0.000 1.095 312 L CA 0.799 55.738 54.840 0.165 0.000 0.770 312 L CB -0.284 41.860 42.059 0.141 0.000 0.914 312 L HN 0.218 nan 8.230 nan 0.000 0.439 313 W N 0.213 121.529 121.300 0.026 0.000 2.355 313 W HA -0.229 4.429 4.660 -0.004 0.000 0.309 313 W C 2.360 178.884 176.519 0.010 0.000 1.206 313 W CA 1.810 59.160 57.345 0.010 0.000 1.284 313 W CB -0.268 29.187 29.460 -0.008 0.000 1.145 313 W HN 0.133 nan 8.180 nan 0.000 0.502 314 S N 1.354 117.214 115.700 0.267 0.000 2.359 314 S HA -0.251 4.217 4.470 -0.003 0.000 0.224 314 S C 1.703 176.306 174.600 0.006 0.000 1.035 314 S CA 1.675 59.971 58.200 0.161 0.000 1.018 314 S CB -0.990 62.312 63.200 0.170 0.000 0.876 314 S HN 0.238 nan 8.310 nan 0.000 0.448 315 L N 2.103 123.333 121.223 0.011 0.000 2.083 315 L HA 0.003 4.341 4.340 -0.003 0.000 0.209 315 L C 2.211 179.011 176.870 -0.117 0.000 1.083 315 L CA 1.903 56.722 54.840 -0.034 0.000 0.752 315 L CB -1.489 40.587 42.059 0.028 0.000 0.899 315 L HN 0.312 nan 8.230 nan 0.000 0.433 316 G N -1.259 107.444 108.800 -0.162 0.000 2.433 316 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.216 316 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.216 316 G C 1.554 176.240 174.900 -0.358 0.000 1.186 316 G CA 1.070 46.004 45.100 -0.277 0.000 0.779 316 G HN 0.310 nan 8.290 nan 0.000 0.543 317 V N 1.281 120.950 119.914 -0.409 0.000 2.233 317 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 317 V C 2.879 178.830 176.094 -0.238 0.000 1.050 317 V CA 1.349 63.415 62.300 -0.389 0.000 1.010 317 V CB -0.602 31.069 31.823 -0.253 0.000 0.637 317 V HN 0.222 nan 8.190 nan 0.000 0.444 318 L N -0.210 120.894 121.223 -0.199 0.000 2.034 318 L HA -0.322 4.016 4.340 -0.003 0.000 0.217 318 L C 2.742 179.174 176.870 -0.730 0.000 1.077 318 L CA 2.733 57.298 54.840 -0.457 0.000 0.769 318 L CB -1.596 40.160 42.059 -0.505 0.000 0.890 318 L HN 0.660 nan 8.230 nan 0.000 0.435 319 C N -1.125 117.915 119.300 -0.433 0.000 2.425 319 C HA -0.244 4.214 4.460 -0.003 0.000 0.277 319 C C 2.907 177.816 174.990 -0.135 0.000 1.280 319 C CA 0.599 59.462 59.018 -0.259 0.000 1.744 319 C CB -0.933 26.744 27.740 -0.105 0.000 1.989 319 C HN 0.589 nan 8.230 nan 0.000 0.491 320 Y N 1.477 121.598 120.300 -0.299 0.000 2.242 320 Y HA -0.078 4.470 4.550 -0.003 0.000 0.291 320 Y C 2.429 178.222 175.900 -0.178 0.000 1.137 320 Y CA 2.340 60.283 58.100 -0.261 0.000 1.181 320 Y CB -0.619 37.569 38.460 -0.453 0.000 0.989 320 Y HN 0.484 nan 8.280 nan 0.000 0.527 321 E N -0.674 119.539 120.200 0.022 0.000 2.072 321 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 321 E C 1.932 178.560 176.600 0.047 0.000 0.985 321 E CA 1.177 57.598 56.400 0.036 0.000 0.801 321 E CB -0.268 29.448 29.700 0.027 0.000 0.750 321 E HN 0.422 nan 8.360 nan 0.000 0.452 322 F N 0.722 120.625 119.950 -0.078 0.000 2.126 322 F HA -0.166 4.358 4.527 -0.004 0.000 0.299 322 F C 2.143 177.878 175.800 -0.109 0.000 1.096 322 F CA 0.964 58.881 58.000 -0.138 0.000 1.255 322 F CB -0.681 38.414 39.000 0.157 0.000 0.997 322 F HN 0.104 nan 8.300 nan 0.000 0.479 323 L N -1.533 119.791 121.223 0.168 0.000 2.202 323 L HA -0.056 4.282 4.340 -0.003 0.000 0.205 323 L C 2.069 179.016 176.870 0.129 0.000 1.083 323 L CA 0.412 55.345 54.840 0.155 0.000 0.790 323 L CB -0.304 41.816 42.059 0.103 0.000 0.942 323 L HN -0.138 nan 8.230 nan 0.000 0.452 324 V N -1.168 118.710 119.914 -0.061 0.000 3.125 324 V HA 0.266 4.384 4.120 -0.003 0.000 0.249 324 V C 1.644 177.753 176.094 0.025 0.000 1.113 324 V CA 1.084 63.356 62.300 -0.045 0.000 1.106 324 V CB 0.364 31.916 31.823 -0.451 0.000 0.768 324 V HN 0.615 nan 8.190 nan 0.000 0.468 325 G N 1.281 110.062 108.800 -0.031 0.000 2.232 325 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.226 325 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.226 325 G C 0.228 175.111 174.900 -0.028 0.000 0.996 325 G CA 0.259 45.325 45.100 -0.056 0.000 0.626 325 G HN 0.685 nan 8.290 nan 0.000 0.509 326 K N -0.056 120.357 120.400 0.022 0.000 2.512 326 K HA 0.750 5.069 4.320 -0.003 0.000 0.263 326 K C -3.396 173.248 176.600 0.073 0.000 0.966 326 K CA -2.264 54.045 56.287 0.036 0.000 0.851 326 K CB 3.119 35.636 32.500 0.028 0.000 1.395 326 K HN 0.042 nan 8.250 nan 0.000 0.440 327 P HA 0.168 nan 4.420 nan 0.000 0.277 327 P C -2.079 174.980 177.300 -0.401 0.000 1.240 327 P CA -1.731 61.259 63.100 -0.183 0.000 0.798 327 P CB 0.561 32.059 31.700 -0.337 0.000 0.979 328 P HA -0.063 nan 4.420 nan 0.000 0.222 328 P C 0.287 176.964 177.300 -1.038 0.000 1.147 328 P CA 1.431 63.544 63.100 -1.645 0.000 0.790 328 P CB -0.124 30.018 31.700 -2.597 0.000 0.780 329 F N -0.242 119.484 119.950 -0.373 0.000 2.772 329 F HA 0.331 4.856 4.527 -0.004 0.000 0.302 329 F C 0.948 176.644 175.800 -0.173 0.000 1.136 329 F CA -1.535 56.333 58.000 -0.221 0.000 1.322 329 F CB -0.565 38.330 39.000 -0.174 0.000 0.967 329 F HN -0.136 nan 8.300 nan 0.000 0.513 330 E N 1.681 121.844 120.200 -0.061 0.000 2.366 330 E HA 0.479 4.828 4.350 -0.003 0.000 0.266 330 E C -0.109 176.488 176.600 -0.004 0.000 1.015 330 E CA -0.092 56.285 56.400 -0.040 0.000 0.906 330 E CB 0.729 30.401 29.700 -0.048 0.000 0.979 330 E HN 0.351 nan 8.360 nan 0.000 0.443 331 A N 4.202 127.024 122.820 0.003 0.000 2.470 331 A HA 0.393 4.711 4.320 -0.003 0.000 0.271 331 A C 0.192 177.789 177.584 0.021 0.000 1.269 331 A CA -0.671 51.375 52.037 0.015 0.000 0.828 331 A CB 1.186 20.198 19.000 0.019 0.000 1.374 331 A HN 0.769 nan 8.150 nan 0.000 0.454 332 N N -0.548 118.169 118.700 0.029 0.000 2.282 332 N HA 0.092 4.830 4.740 -0.003 0.000 0.185 332 N C -0.171 175.368 175.510 0.048 0.000 1.099 332 N CA 1.194 54.264 53.050 0.035 0.000 0.878 332 N CB 0.769 39.273 38.487 0.029 0.000 0.993 332 N HN 0.844 nan 8.380 nan 0.000 0.481 333 T N -3.724 110.865 114.554 0.057 0.000 2.896 333 T HA 0.213 4.561 4.350 -0.003 0.000 0.297 333 T C 0.632 175.406 174.700 0.123 0.000 1.108 333 T CA -0.754 61.401 62.100 0.092 0.000 1.004 333 T CB 1.587 70.505 68.868 0.085 0.000 1.159 333 T HN 0.024 nan 8.240 nan 0.000 0.499 334 Y N 1.354 121.673 120.300 0.032 0.000 2.207 334 Y HA -0.168 4.381 4.550 -0.003 0.000 0.287 334 Y C 2.498 178.443 175.900 0.074 0.000 1.156 334 Y CA 1.850 59.978 58.100 0.048 0.000 1.182 334 Y CB -0.120 38.366 38.460 0.044 0.000 0.979 334 Y HN 0.713 nan 8.280 nan 0.000 0.521 335 Q N 0.046 120.009 119.800 0.271 0.000 2.083 335 Q HA -0.072 4.266 4.340 -0.003 0.000 0.198 335 Q C 2.552 178.615 176.000 0.105 0.000 0.969 335 Q CA 2.222 58.137 55.803 0.187 0.000 0.838 335 Q CB -0.586 28.222 28.738 0.117 0.000 0.900 335 Q HN 0.659 nan 8.270 nan 0.000 0.436 336 E N 0.376 120.620 120.200 0.073 0.000 2.047 336 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 336 E C 2.076 178.694 176.600 0.029 0.000 0.987 336 E CA 1.764 58.192 56.400 0.046 0.000 0.799 336 E CB -1.458 28.263 29.700 0.036 0.000 0.752 336 E HN 0.461 nan 8.360 nan 0.000 0.449 337 T N -0.442 114.113 114.554 0.002 0.000 2.699 337 T HA -0.180 4.168 4.350 -0.003 0.000 0.268 337 T C 1.831 176.468 174.700 -0.105 0.000 1.036 337 T CA 1.349 63.415 62.100 -0.057 0.000 1.147 337 T CB -0.575 68.228 68.868 -0.109 0.000 0.862 337 T HN 0.572 nan 8.240 nan 0.000 0.446 338 Y N 1.989 122.155 120.300 -0.223 0.000 2.128 338 Y HA -0.225 4.323 4.550 -0.004 0.000 0.284 338 Y C 2.428 178.234 175.900 -0.156 0.000 1.154 338 Y CA 1.538 59.503 58.100 -0.224 0.000 1.149 338 Y CB -0.062 38.299 38.460 -0.166 0.000 0.976 338 Y HN 0.084 nan 8.280 nan 0.000 0.505 339 K N -0.229 120.287 120.400 0.194 0.000 2.001 339 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 339 K C 2.219 178.809 176.600 -0.017 0.000 1.048 339 K CA 1.551 57.902 56.287 0.108 0.000 0.932 339 K CB -0.244 32.299 32.500 0.072 0.000 0.715 339 K HN 0.300 nan 8.250 nan 0.000 0.437 340 R N 0.658 121.138 120.500 -0.034 0.000 2.105 340 R HA -0.115 4.223 4.340 -0.003 0.000 0.239 340 R C 2.334 178.502 176.300 -0.220 0.000 1.135 340 R CA 1.344 57.419 56.100 -0.042 0.000 0.967 340 R CB -0.357 29.971 30.300 0.047 0.000 0.861 340 R HN 0.234 nan 8.270 nan 0.000 0.442 341 I N -0.374 119.967 120.570 -0.382 0.000 2.233 341 I HA -0.231 3.937 4.170 -0.003 0.000 0.243 341 I C 2.468 178.313 176.117 -0.454 0.000 1.093 341 I CA 0.921 61.793 61.300 -0.714 0.000 1.380 341 I CB -0.221 37.423 38.000 -0.593 0.000 1.067 341 I HN 0.096 nan 8.210 nan 0.000 0.413 342 S N 0.524 116.031 115.700 -0.322 0.000 2.383 342 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 342 S C 1.822 176.395 174.600 -0.044 0.000 1.030 342 S CA 1.465 59.561 58.200 -0.173 0.000 1.002 342 S CB -0.160 62.997 63.200 -0.072 0.000 0.829 342 S HN 0.348 nan 8.310 nan 0.000 0.467 343 R N 0.235 120.698 120.500 -0.062 0.000 2.388 343 R HA 0.255 4.593 4.340 -0.003 0.000 0.247 343 R C 0.304 176.602 176.300 -0.003 0.000 0.931 343 R CA 0.055 56.136 56.100 -0.032 0.000 1.082 343 R CB 0.307 30.588 30.300 -0.032 0.000 1.135 343 R HN 0.150 nan 8.270 nan 0.000 0.525 344 V N 2.244 122.160 119.914 0.003 0.000 5.043 344 V HA -0.276 3.842 4.120 -0.003 0.000 0.267 344 V C -0.248 175.956 176.094 0.183 0.000 0.597 344 V CA 1.438 63.834 62.300 0.161 0.000 0.703 344 V CB -1.818 30.194 31.823 0.315 0.000 0.558 344 V HN 0.472 nan 8.190 nan 0.000 1.038 345 E N 1.165 121.451 120.200 0.144 0.000 1.996 345 E HA 0.526 4.874 4.350 -0.003 0.000 0.280 345 E C -0.201 176.521 176.600 0.203 0.000 1.092 345 E CA -0.213 56.227 56.400 0.066 0.000 0.862 345 E CB 0.480 30.195 29.700 0.025 0.000 1.066 345 E HN 0.675 nan 8.360 nan 0.000 0.396 346 F N -0.229 119.706 119.950 -0.025 0.000 2.599 346 F HA 0.689 5.214 4.527 -0.003 0.000 0.311 346 F C -0.440 175.137 175.800 -0.373 0.000 1.076 346 F CA -1.046 56.757 58.000 -0.329 0.000 0.937 346 F CB 1.480 40.029 39.000 -0.751 0.000 1.282 346 F HN 0.097 nan 8.300 nan 0.000 0.460 347 T N -0.908 113.548 114.554 -0.164 0.000 2.901 347 T HA 0.735 5.083 4.350 -0.003 0.000 0.293 347 T C -1.417 173.171 174.700 -0.186 0.000 1.084 347 T CA -0.772 61.209 62.100 -0.198 0.000 1.008 347 T CB 1.629 70.441 68.868 -0.094 0.000 1.170 347 T HN 0.541 nan 8.240 nan 0.000 0.509 348 F N 1.724 121.733 119.950 0.099 0.000 2.436 348 F HA 0.575 5.101 4.527 -0.003 0.000 0.340 348 F C -1.979 173.731 175.800 -0.149 0.000 1.113 348 F CA -2.102 55.881 58.000 -0.028 0.000 1.022 348 F CB 1.510 40.465 39.000 -0.074 0.000 1.128 348 F HN 0.435 nan 8.300 nan 0.000 0.466 349 P HA 0.156 nan 4.420 nan 0.000 0.274 349 P C 0.121 177.234 177.300 -0.313 0.000 1.231 349 P CA -0.301 62.656 63.100 -0.239 0.000 0.790 349 P CB 0.878 32.330 31.700 -0.413 0.000 0.951 350 D N 1.021 121.340 120.400 -0.136 0.000 2.170 350 D HA -0.211 4.428 4.640 -0.003 0.000 0.193 350 D C 1.423 177.675 176.300 -0.081 0.000 1.004 350 D CA 1.603 55.567 54.000 -0.060 0.000 0.860 350 D CB -0.599 40.220 40.800 0.031 0.000 0.931 350 D HN 0.614 nan 8.370 nan 0.000 0.448 351 F N -0.119 119.833 119.950 0.003 0.000 2.771 351 F HA 0.143 4.668 4.527 -0.004 0.000 0.299 351 F C 0.484 176.272 175.800 -0.021 0.000 1.177 351 F CA -0.257 57.740 58.000 -0.005 0.000 1.450 351 F CB -0.388 38.612 39.000 0.000 0.000 1.114 351 F HN -0.336 nan 8.300 nan 0.000 0.587 352 V N 3.009 122.722 119.914 -0.335 0.000 2.389 352 V HA 0.106 4.224 4.120 -0.003 0.000 0.264 352 V C 0.829 176.799 176.094 -0.207 0.000 1.049 352 V CA -0.442 61.690 62.300 -0.279 0.000 0.932 352 V CB 0.282 31.850 31.823 -0.426 0.000 1.011 352 V HN 0.502 nan 8.190 nan 0.000 0.475 353 T N 1.234 115.737 114.554 -0.085 0.000 2.937 353 T HA 0.018 4.366 4.350 -0.003 0.000 0.316 353 T C 1.114 175.679 174.700 -0.225 0.000 1.079 353 T CA 0.040 62.102 62.100 -0.063 0.000 1.131 353 T CB 0.840 69.774 68.868 0.111 0.000 1.000 353 T HN 0.685 nan 8.240 nan 0.000 0.549 354 E N 2.278 122.384 120.200 -0.156 0.000 2.097 354 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 354 E C 2.285 178.739 176.600 -0.243 0.000 1.000 354 E CA 1.969 58.255 56.400 -0.191 0.000 0.804 354 E CB -0.965 28.684 29.700 -0.084 0.000 0.740 354 E HN 0.929 nan 8.360 nan 0.000 0.454 355 G N -0.284 108.399 108.800 -0.195 0.000 2.421 355 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.217 355 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.217 355 G C 1.596 176.076 174.900 -0.700 0.000 1.143 355 G CA 0.718 45.706 45.100 -0.187 0.000 0.784 355 G HN 0.413 nan 8.290 nan 0.000 0.541 356 A N 1.439 123.590 122.820 -1.115 0.000 1.845 356 A HA -0.044 4.274 4.320 -0.003 0.000 0.215 356 A C 2.435 179.538 177.584 -0.803 0.000 1.195 356 A CA 1.643 52.880 52.037 -1.333 0.000 0.616 356 A CB -0.467 17.977 19.000 -0.927 0.000 0.832 356 A HN 0.335 nan 8.150 nan 0.000 0.443 357 R N -0.448 119.591 120.500 -0.768 0.000 2.096 357 R HA -0.230 4.108 4.340 -0.003 0.000 0.240 357 R C 2.015 178.093 176.300 -0.369 0.000 1.139 357 R CA 1.853 57.424 56.100 -0.881 0.000 0.952 357 R CB -0.786 28.878 30.300 -1.060 0.000 0.854 357 R HN 0.734 nan 8.270 nan 0.000 0.436 358 D N 0.564 120.785 120.400 -0.299 0.000 2.127 358 D HA -0.208 4.430 4.640 -0.003 0.000 0.190 358 D C 1.843 178.077 176.300 -0.111 0.000 1.000 358 D CA 1.366 55.305 54.000 -0.101 0.000 0.839 358 D CB -0.035 40.786 40.800 0.034 0.000 0.955 358 D HN 0.061 nan 8.370 nan 0.000 0.446 359 L N 0.321 121.347 121.223 -0.328 0.000 2.083 359 L HA -0.046 4.292 4.340 -0.003 0.000 0.209 359 L C 1.936 178.672 176.870 -0.223 0.000 1.083 359 L CA 1.531 56.123 54.840 -0.413 0.000 0.752 359 L CB -0.622 40.993 42.059 -0.740 0.000 0.899 359 L HN 0.282 nan 8.230 nan 0.000 0.433 360 I N -1.034 119.406 120.570 -0.217 0.000 2.286 360 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 360 I C 2.361 178.416 176.117 -0.103 0.000 1.104 360 I CA 1.173 62.371 61.300 -0.170 0.000 1.397 360 I CB -0.493 37.448 38.000 -0.099 0.000 1.072 360 I HN 0.165 nan 8.210 nan 0.000 0.417 361 S N 0.700 116.445 115.700 0.075 0.000 2.359 361 S HA -0.192 4.276 4.470 -0.003 0.000 0.224 361 S C 2.083 176.762 174.600 0.131 0.000 1.035 361 S CA 1.372 59.709 58.200 0.228 0.000 1.018 361 S CB -0.349 63.014 63.200 0.271 0.000 0.876 361 S HN 0.360 nan 8.310 nan 0.000 0.448 362 R N 0.701 121.244 120.500 0.072 0.000 2.096 362 R HA 0.045 4.383 4.340 -0.003 0.000 0.235 362 R C 2.144 178.483 176.300 0.066 0.000 1.127 362 R CA 1.043 57.189 56.100 0.078 0.000 0.968 362 R CB -0.405 29.942 30.300 0.079 0.000 0.861 362 R HN 0.342 nan 8.270 nan 0.000 0.440 363 L N 0.090 121.316 121.223 0.004 0.000 2.240 363 L HA -0.034 4.304 4.340 -0.003 0.000 0.211 363 L C 1.362 178.221 176.870 -0.018 0.000 1.106 363 L CA 0.664 55.498 54.840 -0.010 0.000 0.793 363 L CB 0.076 42.087 42.059 -0.080 0.000 0.927 363 L HN 0.171 nan 8.230 nan 0.000 0.446 364 L N 0.179 121.343 121.223 -0.098 0.000 2.851 364 L HA 0.121 4.459 4.340 -0.003 0.000 0.237 364 L C 0.296 177.315 176.870 0.248 0.000 1.257 364 L CA -0.159 54.535 54.840 -0.242 0.000 1.061 364 L CB -0.177 41.569 42.059 -0.522 0.000 1.372 364 L HN 0.038 nan 8.230 nan 0.000 0.493 365 K N -0.069 120.517 120.400 0.311 0.000 2.326 365 K HA -0.004 4.314 4.320 -0.003 0.000 0.275 365 K C 1.069 177.923 176.600 0.422 0.000 1.018 365 K CA -0.196 56.288 56.287 0.330 0.000 0.962 365 K CB 1.042 33.670 32.500 0.214 0.000 0.953 365 K HN 0.148 nan 8.250 nan 0.000 0.475 366 H N 2.443 121.667 119.070 0.256 0.000 2.387 366 H HA -0.096 4.458 4.556 -0.003 0.000 0.299 366 H C -0.103 175.244 175.328 0.032 0.000 1.090 366 H CA 1.208 57.328 56.048 0.121 0.000 1.332 366 H CB 0.589 30.380 29.762 0.048 0.000 1.386 366 H HN 0.463 nan 8.280 nan 0.000 0.516 367 N N 0.992 119.792 118.700 0.167 0.000 2.422 367 N HA 0.027 4.765 4.740 -0.003 0.000 0.264 367 N C -1.843 173.699 175.510 0.054 0.000 1.063 367 N CA -1.523 51.584 53.050 0.094 0.000 0.959 367 N CB 1.821 40.380 38.487 0.120 0.000 1.087 367 N HN 0.131 nan 8.380 nan 0.000 0.483 368 P HA -0.155 nan 4.420 nan 0.000 0.215 368 P C 1.195 178.521 177.300 0.043 0.000 1.163 368 P CA 1.482 64.592 63.100 0.017 0.000 0.894 368 P CB 0.259 31.952 31.700 -0.013 0.000 0.791 369 S N -0.657 115.065 115.700 0.035 0.000 2.392 369 S HA -0.257 4.211 4.470 -0.003 0.000 0.232 369 S C 1.708 176.340 174.600 0.052 0.000 1.041 369 S CA 1.523 59.746 58.200 0.038 0.000 1.026 369 S CB -0.994 62.226 63.200 0.033 0.000 0.845 369 S HN 0.359 nan 8.310 nan 0.000 0.465 370 Q N 0.166 120.008 119.800 0.070 0.000 2.444 370 Q HA 0.187 4.525 4.340 -0.003 0.000 0.206 370 Q C 0.278 176.331 176.000 0.088 0.000 0.948 370 Q CA 0.199 56.049 55.803 0.078 0.000 0.946 370 Q CB 0.161 28.954 28.738 0.091 0.000 1.027 370 Q HN 0.365 nan 8.270 nan 0.000 0.513 371 R N 1.308 121.862 120.500 0.090 0.000 2.389 371 R HA 0.194 4.532 4.340 -0.003 0.000 0.295 371 R C -2.277 174.072 176.300 0.082 0.000 1.075 371 R CA -1.828 54.331 56.100 0.099 0.000 1.005 371 R CB 0.210 30.579 30.300 0.115 0.000 0.987 371 R HN -0.014 nan 8.270 nan 0.000 0.452 372 P HA -0.102 nan 4.420 nan 0.000 0.272 372 P C -0.354 176.994 177.300 0.079 0.000 1.243 372 P CA 0.273 63.424 63.100 0.086 0.000 0.803 372 P CB 0.529 32.288 31.700 0.099 0.000 0.974 373 M N 0.870 120.518 119.600 0.079 0.000 2.367 373 M HA 0.188 4.666 4.480 -0.003 0.000 0.339 373 M C 1.365 177.723 176.300 0.096 0.000 1.177 373 M CA -0.642 54.704 55.300 0.077 0.000 1.068 373 M CB 0.415 33.054 32.600 0.065 0.000 1.602 373 M HN 0.261 nan 8.290 nan 0.000 0.457 374 L N 1.225 122.513 121.223 0.109 0.000 2.137 374 L HA -0.277 4.061 4.340 -0.003 0.000 0.213 374 L C 2.306 179.245 176.870 0.115 0.000 1.085 374 L CA 1.479 56.394 54.840 0.125 0.000 0.760 374 L CB -0.658 41.493 42.059 0.153 0.000 0.893 374 L HN 0.735 nan 8.230 nan 0.000 0.434 375 R N 0.533 121.094 120.500 0.102 0.000 2.097 375 R HA -0.234 4.104 4.340 -0.003 0.000 0.236 375 R C 2.205 178.564 176.300 0.098 0.000 1.135 375 R CA 2.161 58.316 56.100 0.092 0.000 0.934 375 R CB -0.175 30.171 30.300 0.076 0.000 0.846 375 R HN 0.382 nan 8.270 nan 0.000 0.431 376 E N -0.584 119.676 120.200 0.099 0.000 2.110 376 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 376 E C 1.980 178.674 176.600 0.157 0.000 0.988 376 E CA 1.464 57.932 56.400 0.113 0.000 0.804 376 E CB 0.053 29.818 29.700 0.107 0.000 0.745 376 E HN 0.180 nan 8.360 nan 0.000 0.458 377 V N 1.187 121.189 119.914 0.148 0.000 2.295 377 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 377 V C 2.183 178.382 176.094 0.175 0.000 1.049 377 V CA 1.199 63.596 62.300 0.161 0.000 1.024 377 V CB -0.365 31.534 31.823 0.126 0.000 0.648 377 V HN 0.278 nan 8.190 nan 0.000 0.447 378 L N 0.009 121.316 121.223 0.141 0.000 2.042 378 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 378 L C 2.338 179.285 176.870 0.127 0.000 1.076 378 L CA 1.881 56.796 54.840 0.125 0.000 0.749 378 L CB -1.313 40.808 42.059 0.103 0.000 0.893 378 L HN 0.453 nan 8.230 nan 0.000 0.432 379 E N -1.934 118.341 120.200 0.125 0.000 2.502 379 E HA -0.084 4.264 4.350 -0.003 0.000 0.194 379 E C 0.538 177.212 176.600 0.123 0.000 1.062 379 E CA -0.204 56.257 56.400 0.102 0.000 0.867 379 E CB -0.018 29.727 29.700 0.074 0.000 0.888 379 E HN 0.348 nan 8.360 nan 0.000 0.510 380 H N 1.478 120.606 119.070 0.097 0.000 2.928 380 H HA -0.004 4.550 4.556 -0.003 0.000 0.338 380 H C -1.607 173.799 175.328 0.130 0.000 1.047 380 H CA -1.350 54.771 56.048 0.121 0.000 1.435 380 H CB 1.249 31.107 29.762 0.161 0.000 1.428 380 H HN -0.037 nan 8.280 nan 0.000 0.590 381 P HA -0.123 nan 4.420 nan 0.000 0.226 381 P C 1.294 178.734 177.300 0.234 0.000 1.153 381 P CA 0.946 64.077 63.100 0.051 0.000 0.777 381 P CB -0.081 31.580 31.700 -0.066 0.000 0.794 382 W N 0.064 121.553 121.300 0.315 0.000 2.762 382 W HA 0.101 4.759 4.660 -0.004 0.000 0.265 382 W C 1.772 178.381 176.519 0.150 0.000 1.263 382 W CA 0.179 57.656 57.345 0.220 0.000 1.411 382 W CB -0.131 29.465 29.460 0.226 0.000 1.065 382 W HN -0.341 nan 8.180 nan 0.000 0.609 383 I N 1.197 121.977 120.570 0.351 0.000 2.110 383 I HA -0.258 3.910 4.170 -0.003 0.000 0.236 383 I C 2.644 178.730 176.117 -0.052 0.000 1.068 383 I CA 2.388 63.742 61.300 0.090 0.000 1.333 383 I CB -1.791 36.337 38.000 0.214 0.000 1.054 383 I HN 0.124 nan 8.210 nan 0.000 0.402 384 T N -0.673 113.900 114.554 0.031 0.000 3.007 384 T HA 0.044 4.392 4.350 -0.003 0.000 0.270 384 T C 1.772 176.439 174.700 -0.055 0.000 1.107 384 T CA 0.916 63.011 62.100 -0.008 0.000 1.118 384 T CB -0.311 68.571 68.868 0.023 0.000 0.889 384 T HN 0.282 nan 8.240 nan 0.000 0.506 385 A N 1.545 124.316 122.820 -0.081 0.000 2.123 385 A HA 0.177 4.495 4.320 -0.003 0.000 0.214 385 A C 2.200 179.668 177.584 -0.195 0.000 1.152 385 A CA 0.597 52.568 52.037 -0.109 0.000 0.728 385 A CB -0.141 18.815 19.000 -0.074 0.000 0.814 385 A HN 0.558 nan 8.150 nan 0.000 0.464 386 N N -1.285 117.232 118.700 -0.304 0.000 2.211 386 N HA 0.048 4.786 4.740 -0.003 0.000 0.216 386 N C -0.018 175.317 175.510 -0.290 0.000 1.240 386 N CA 0.129 52.951 53.050 -0.380 0.000 0.895 386 N CB 0.552 38.598 38.487 -0.735 0.000 1.102 386 N HN 0.205 nan 8.380 nan 0.000 0.498 387 S N 0.803 116.367 115.700 -0.225 0.000 2.414 387 S HA 0.193 4.661 4.470 -0.003 0.000 0.290 387 S C 1.193 175.717 174.600 -0.126 0.000 1.160 387 S CA -0.246 57.860 58.200 -0.157 0.000 1.069 387 S CB 0.461 63.605 63.200 -0.093 0.000 1.012 387 S HN 0.072 nan 8.310 nan 0.000 0.510 388 S N 3.831 119.448 115.700 -0.139 0.000 2.402 388 S HA -0.011 4.457 4.470 -0.003 0.000 0.229 388 S C 1.222 175.766 174.600 -0.094 0.000 1.021 388 S CA 0.947 59.076 58.200 -0.118 0.000 0.974 388 S CB -0.076 63.043 63.200 -0.136 0.000 0.800 388 S HN 0.673 nan 8.310 nan 0.000 0.484 389 K N 0.426 120.771 120.400 -0.092 0.000 2.918 389 K HA 0.604 4.922 4.320 -0.003 0.000 0.318 389 K C 0.276 176.853 176.600 -0.038 0.000 0.995 389 K CA 0.557 56.806 56.287 -0.062 0.000 1.187 389 K CB -0.213 32.252 32.500 -0.059 0.000 1.413 389 K HN 0.332 nan 8.250 nan 0.000 0.556 390 H N 0.000 119.061 119.070 -0.016 0.000 2.539 390 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 390 H CA 0.000 nan 56.048 nan 0.000 1.023 390 H CB 0.000 nan 29.762 nan 0.000 1.292 390 H HN 0.000 nan 8.280 nan 0.000 0.496