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 2w1c_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 WSVHAPSSRR XXLCGTLDYL 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 0.000 175.716 176.000 -0.473 0.000 1.003 127 Q CA 0.000 55.581 55.803 -0.371 0.000 1.022 127 Q CB 0.000 28.463 28.738 -0.457 0.000 1.108 128 W N 1.124 122.287 121.300 -0.228 0.000 2.298 128 W HA 0.774 5.431 4.660 -0.005 0.000 0.358 128 W C -0.041 176.039 176.519 -0.732 0.000 1.241 128 W CA 0.024 57.124 57.345 -0.409 0.000 1.385 128 W CB 1.311 30.578 29.460 -0.322 0.000 1.225 128 W HN 0.270 nan 8.180 nan 0.000 0.654 129 A N 0.629 123.124 122.820 -0.543 0.000 2.606 129 A HA 0.413 4.731 4.320 -0.003 0.000 0.293 129 A C -0.177 177.188 177.584 -0.366 0.000 1.082 129 A CA -0.727 50.936 52.037 -0.623 0.000 0.685 129 A CB 1.108 19.991 19.000 -0.195 0.000 1.284 129 A HN 0.710 nan 8.150 nan 0.000 0.408 130 L N 0.930 122.123 121.223 -0.050 0.000 2.129 130 L HA -0.149 4.189 4.340 -0.003 0.000 0.212 130 L C 2.046 178.973 176.870 0.095 0.000 1.087 130 L CA 3.068 57.971 54.840 0.106 0.000 0.757 130 L CB -0.553 41.535 42.059 0.049 0.000 0.896 130 L HN 0.907 nan 8.230 nan 0.000 0.434 131 E N -2.464 117.748 120.200 0.020 0.000 2.511 131 E HA -0.122 4.227 4.350 -0.003 0.000 0.196 131 E C 0.713 177.279 176.600 -0.058 0.000 1.066 131 E CA 0.694 57.091 56.400 -0.005 0.000 0.871 131 E CB -0.316 29.376 29.700 -0.013 0.000 0.863 131 E HN 0.482 nan 8.360 nan 0.000 0.520 132 D N -0.066 120.259 120.400 -0.124 0.000 2.339 132 D HA 0.129 4.767 4.640 -0.003 0.000 0.217 132 D C -0.591 175.326 176.300 -0.638 0.000 1.050 132 D CA 0.321 54.102 54.000 -0.366 0.000 0.856 132 D CB 0.182 40.723 40.800 -0.431 0.000 0.922 132 D HN 0.144 nan 8.370 nan 0.000 0.518 133 F N 0.538 120.435 119.950 -0.089 0.000 2.577 133 F HA 0.330 4.855 4.527 -0.003 0.000 0.318 133 F C 0.394 176.152 175.800 -0.071 0.000 1.065 133 F CA -1.039 56.906 58.000 -0.092 0.000 0.929 133 F CB 1.870 40.806 39.000 -0.107 0.000 1.237 133 F HN -0.417 nan 8.300 nan 0.000 0.468 134 E N 2.869 123.153 120.200 0.141 0.000 2.129 134 E HA 0.380 4.728 4.350 -0.003 0.000 0.268 134 E C -0.907 175.725 176.600 0.054 0.000 0.900 134 E CA -0.655 55.783 56.400 0.062 0.000 0.755 134 E CB 1.710 31.425 29.700 0.026 0.000 1.117 134 E HN 0.263 nan 8.360 nan 0.000 0.410 135 I N 2.699 123.272 120.570 0.006 0.000 2.474 135 I HA 0.201 4.369 4.170 -0.003 0.000 0.287 135 I C 1.024 177.133 176.117 -0.013 0.000 1.048 135 I CA 0.273 61.551 61.300 -0.037 0.000 1.383 135 I CB 0.784 38.688 38.000 -0.159 0.000 1.412 135 I HN 0.618 nan 8.210 nan 0.000 0.531 136 G N 6.473 115.290 108.800 0.028 0.000 2.940 136 G HA2 0.498 4.456 3.960 -0.003 0.000 0.164 136 G HA3 0.498 4.456 3.960 -0.003 0.000 0.164 136 G C -0.105 174.867 174.900 0.120 0.000 1.326 136 G CA -0.718 44.410 45.100 0.047 0.000 1.020 136 G HN 0.676 nan 8.290 nan 0.000 0.586 137 R N -0.170 120.399 120.500 0.115 0.000 2.490 137 R HA 0.469 4.807 4.340 -0.003 0.000 0.278 137 R C -2.780 173.641 176.300 0.202 0.000 1.069 137 R CA -1.117 55.072 56.100 0.149 0.000 1.080 137 R CB 0.490 30.842 30.300 0.086 0.000 1.030 137 R HN 0.096 nan 8.270 nan 0.000 0.491 138 P HA -0.022 nan 4.420 nan 0.000 0.264 138 P C -0.300 176.961 177.300 -0.065 0.000 1.193 138 P CA 0.154 63.228 63.100 -0.043 0.000 0.763 138 P CB 0.541 32.235 31.700 -0.011 0.000 0.810 139 L N 1.670 122.807 121.223 -0.143 0.000 2.515 139 L HA 0.407 4.745 4.340 -0.003 0.000 0.223 139 L C 1.261 178.083 176.870 -0.081 0.000 1.079 139 L CA 0.495 55.303 54.840 -0.053 0.000 0.857 139 L CB -0.064 41.997 42.059 0.002 0.000 1.050 139 L HN 0.614 nan 8.230 nan 0.000 0.476 140 G N -0.641 108.069 108.800 -0.150 0.000 2.336 140 G HA2 0.247 4.205 3.960 -0.003 0.000 0.286 140 G HA3 0.247 4.205 3.960 -0.003 0.000 0.286 140 G C -1.600 173.220 174.900 -0.133 0.000 1.269 140 G CA -0.654 44.375 45.100 -0.117 0.000 0.873 140 G HN -0.132 nan 8.290 nan 0.000 0.494 141 K N -1.403 118.946 120.400 -0.086 0.000 2.082 141 K HA 0.875 5.194 4.320 -0.003 0.000 0.242 141 K C -0.119 176.468 176.600 -0.022 0.000 1.070 141 K CA -0.085 56.170 56.287 -0.054 0.000 0.892 141 K CB 2.080 34.557 32.500 -0.039 0.000 1.417 141 K HN 1.886 nan 8.250 nan 0.000 0.541 142 G N 0.172 108.974 108.800 0.004 0.000 2.321 142 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.339 142 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.339 142 G C -0.560 174.365 174.900 0.041 0.000 1.518 142 G CA -0.544 44.586 45.100 0.050 0.000 0.994 142 G HN 0.444 nan 8.290 nan 0.000 0.668 143 K N -0.554 119.833 120.400 -0.021 0.000 2.148 143 K HA 0.111 4.429 4.320 -0.003 0.000 0.204 143 K C 1.527 177.954 176.600 -0.288 0.000 1.050 143 K CA 1.811 57.933 56.287 -0.275 0.000 0.942 143 K CB -0.199 31.947 32.500 -0.590 0.000 0.724 143 K HN 0.392 nan 8.250 nan 0.000 0.446 144 F N -0.495 119.494 119.950 0.065 0.000 2.776 144 F HA 0.314 4.838 4.527 -0.005 0.000 0.300 144 F C 1.091 176.981 175.800 0.150 0.000 1.116 144 F CA 0.251 58.312 58.000 0.101 0.000 1.375 144 F CB 1.054 40.081 39.000 0.045 0.000 1.109 144 F HN 0.148 nan 8.300 nan 0.000 0.585 145 G N -0.450 108.503 108.800 0.255 0.000 2.350 145 G HA2 0.070 4.028 3.960 -0.003 0.000 0.276 145 G HA3 0.070 4.028 3.960 -0.003 0.000 0.276 145 G C -1.760 173.194 174.900 0.089 0.000 1.313 145 G CA -1.066 44.148 45.100 0.191 0.000 0.903 145 G HN -0.076 nan 8.290 nan 0.000 0.490 146 N N -0.832 117.893 118.700 0.042 0.000 2.335 146 N HA 0.644 5.382 4.740 -0.003 0.000 0.304 146 N C -0.714 174.672 175.510 -0.206 0.000 1.135 146 N CA -0.387 52.573 53.050 -0.149 0.000 0.817 146 N CB 2.433 40.702 38.487 -0.364 0.000 1.294 146 N HN 0.461 nan 8.380 nan 0.000 0.497 147 V N 1.722 121.460 119.914 -0.294 0.000 2.472 147 V HA 0.436 4.554 4.120 -0.003 0.000 0.290 147 V C -0.917 174.942 176.094 -0.391 0.000 1.037 147 V CA -0.525 61.658 62.300 -0.194 0.000 0.908 147 V CB 0.259 32.040 31.823 -0.069 0.000 0.985 147 V HN 0.510 nan 8.190 nan 0.000 0.454 148 Y N 2.837 123.151 120.300 0.023 0.000 2.485 148 Y HA 0.599 5.146 4.550 -0.005 0.000 0.345 148 Y C -0.009 175.898 175.900 0.011 0.000 0.998 148 Y CA -1.090 57.020 58.100 0.017 0.000 1.059 148 Y CB 1.749 40.211 38.460 0.003 0.000 1.234 148 Y HN 0.516 nan 8.280 nan 0.000 0.461 149 L N 2.542 123.861 121.223 0.161 0.000 2.483 149 L HA 0.571 4.909 4.340 -0.003 0.000 0.276 149 L C -0.262 176.634 176.870 0.043 0.000 1.213 149 L CA 0.288 55.156 54.840 0.047 0.000 0.843 149 L CB -0.032 42.009 42.059 -0.030 0.000 1.107 149 L HN 0.761 nan 8.230 nan 0.000 0.487 150 A N 5.200 128.016 122.820 -0.007 0.000 2.594 150 A HA 0.629 4.947 4.320 -0.003 0.000 0.296 150 A C -1.054 176.575 177.584 0.075 0.000 1.061 150 A CA -0.792 51.263 52.037 0.030 0.000 0.689 150 A CB 0.987 19.982 19.000 -0.008 0.000 1.280 150 A HN 0.702 nan 8.150 nan 0.000 0.406 151 R N 1.344 121.909 120.500 0.109 0.000 2.445 151 R HA 0.402 4.740 4.340 -0.003 0.000 0.308 151 R C -0.645 175.743 176.300 0.147 0.000 0.961 151 R CA -0.488 55.673 56.100 0.103 0.000 0.862 151 R CB 1.120 31.432 30.300 0.020 0.000 1.144 151 R HN 0.766 nan 8.270 nan 0.000 0.447 152 E N 3.841 124.101 120.200 0.099 0.000 2.299 152 E HA -0.021 4.327 4.350 -0.003 0.000 0.272 152 E C 0.013 176.526 176.600 -0.145 0.000 1.043 152 E CA 0.378 56.670 56.400 -0.180 0.000 0.895 152 E CB 1.020 30.593 29.700 -0.213 0.000 1.011 152 E HN 0.580 nan 8.360 nan 0.000 0.432 153 K N 2.697 122.965 120.400 -0.222 0.000 2.063 153 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 153 K C 1.207 177.765 176.600 -0.070 0.000 1.048 153 K CA 1.214 57.431 56.287 -0.117 0.000 0.928 153 K CB 0.258 32.684 32.500 -0.125 0.000 0.713 153 K HN 0.428 nan 8.250 nan 0.000 0.442 154 Q N -1.162 118.598 119.800 -0.067 0.000 2.217 154 Q HA 0.103 4.441 4.340 -0.003 0.000 0.217 154 Q C 1.121 177.114 176.000 -0.011 0.000 0.844 154 Q CA 0.257 56.040 55.803 -0.033 0.000 0.957 154 Q CB 1.517 30.236 28.738 -0.032 0.000 1.127 154 Q HN 0.054 nan 8.270 nan 0.000 0.503 155 S N 0.055 115.752 115.700 -0.004 0.000 2.520 155 S HA 0.111 4.579 4.470 -0.003 0.000 0.219 155 S C 0.550 175.189 174.600 0.065 0.000 1.028 155 S CA 0.003 58.227 58.200 0.039 0.000 0.921 155 S CB 0.189 63.419 63.200 0.049 0.000 0.844 155 S HN 0.283 nan 8.310 nan 0.000 0.495 156 K N -0.256 120.165 120.400 0.035 0.000 3.426 156 K HA -0.202 4.116 4.320 -0.003 0.000 0.315 156 K C -0.353 176.273 176.600 0.044 0.000 1.293 156 K CA 0.668 56.969 56.287 0.023 0.000 0.955 156 K CB -1.959 30.544 32.500 0.005 0.000 1.238 156 K HN 0.507 nan 8.250 nan 0.000 0.441 157 F N 1.651 121.563 119.950 -0.064 0.000 2.529 157 F HA 0.123 4.648 4.527 -0.004 0.000 0.365 157 F C 0.811 176.585 175.800 -0.043 0.000 1.102 157 F CA -0.289 57.674 58.000 -0.061 0.000 1.271 157 F CB 0.466 39.406 39.000 -0.101 0.000 1.120 157 F HN -0.106 nan 8.300 nan 0.000 0.579 158 I N 7.244 127.613 120.570 -0.335 0.000 2.385 158 I HA 0.324 4.492 4.170 -0.003 0.000 0.294 158 I C -0.377 175.713 176.117 -0.044 0.000 0.988 158 I CA -0.427 60.751 61.300 -0.205 0.000 1.265 158 I CB 1.086 38.888 38.000 -0.330 0.000 1.388 158 I HN 0.580 nan 8.210 nan 0.000 0.480 159 L N 4.226 125.501 121.223 0.087 0.000 2.828 159 L HA 0.943 5.281 4.340 -0.003 0.000 0.264 159 L C -0.807 176.161 176.870 0.164 0.000 1.106 159 L CA -0.925 54.074 54.840 0.265 0.000 0.955 159 L CB 1.335 43.638 42.059 0.408 0.000 1.558 159 L HN 0.460 nan 8.230 nan 0.000 0.386 160 A N 0.607 123.559 122.820 0.220 0.000 2.330 160 A HA 0.868 5.186 4.320 -0.003 0.000 0.327 160 A C -1.320 176.308 177.584 0.072 0.000 1.155 160 A CA -0.376 51.753 52.037 0.153 0.000 0.803 160 A CB 1.188 20.306 19.000 0.196 0.000 1.208 160 A HN 0.677 nan 8.150 nan 0.000 0.477 161 L N 1.833 123.082 121.223 0.044 0.000 2.294 161 L HA 0.422 4.760 4.340 -0.003 0.000 0.283 161 L C 0.143 177.065 176.870 0.088 0.000 1.015 161 L CA -0.036 54.808 54.840 0.008 0.000 0.831 161 L CB 1.385 43.391 42.059 -0.088 0.000 1.217 161 L HN 0.729 nan 8.230 nan 0.000 0.420 162 K N 3.368 123.802 120.400 0.057 0.000 2.262 162 K HA 0.518 4.836 4.320 -0.003 0.000 0.282 162 K C -1.196 175.427 176.600 0.038 0.000 1.066 162 K CA -0.471 55.839 56.287 0.039 0.000 0.901 162 K CB 0.789 33.295 32.500 0.010 0.000 1.089 162 K HN 0.373 nan 8.250 nan 0.000 0.476 163 V N 6.864 126.806 119.914 0.048 0.000 2.350 163 V HA 0.317 4.436 4.120 -0.003 0.000 0.276 163 V C -0.240 175.708 176.094 -0.243 0.000 1.028 163 V CA -0.743 61.507 62.300 -0.084 0.000 0.860 163 V CB 0.867 32.711 31.823 0.035 0.000 0.990 163 V HN 0.665 nan 8.190 nan 0.000 0.453 164 L N 5.238 126.237 121.223 -0.372 0.000 2.333 164 L HA 0.576 4.914 4.340 -0.003 0.000 0.280 164 L C -0.729 175.934 176.870 -0.345 0.000 1.004 164 L CA -0.386 54.306 54.840 -0.247 0.000 0.820 164 L CB 1.736 43.698 42.059 -0.162 0.000 1.247 164 L HN 0.446 nan 8.230 nan 0.000 0.416 165 F N 2.824 122.764 119.950 -0.018 0.000 2.445 165 F HA 0.211 4.743 4.527 0.009 0.000 0.359 165 F C 1.547 177.338 175.800 -0.014 0.000 1.101 165 F CA -0.332 57.651 58.000 -0.028 0.000 1.177 165 F CB 0.927 39.934 39.000 0.011 0.000 1.110 165 F HN 0.485 nan 8.300 nan 0.000 0.522 166 K N 2.891 123.356 120.400 0.107 0.000 2.015 166 K HA -0.279 4.039 4.320 -0.003 0.000 0.216 166 K C 2.297 178.946 176.600 0.081 0.000 1.052 166 K CA 1.541 57.851 56.287 0.038 0.000 0.937 166 K CB -0.610 31.887 32.500 -0.006 0.000 0.719 166 K HN 0.775 nan 8.250 nan 0.000 0.446 167 A N 2.021 124.904 122.820 0.106 0.000 1.865 167 A HA -0.388 3.930 4.320 -0.003 0.000 0.244 167 A C 2.142 179.769 177.584 0.072 0.000 1.984 167 A CA 2.734 54.812 52.037 0.070 0.000 0.785 167 A CB -1.190 17.833 19.000 0.038 0.000 0.849 167 A HN 0.543 nan 8.150 nan 0.000 0.501 168 Q N -0.963 118.915 119.800 0.129 0.000 2.378 168 Q HA 0.192 4.530 4.340 -0.003 0.000 0.205 168 Q C 2.019 178.151 176.000 0.220 0.000 0.954 168 Q CA 0.793 56.673 55.803 0.128 0.000 0.901 168 Q CB -0.111 28.694 28.738 0.112 0.000 0.981 168 Q HN 0.745 nan 8.270 nan 0.000 0.483 169 L N 0.146 121.498 121.223 0.214 0.000 2.156 169 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 169 L C 1.779 178.669 176.870 0.033 0.000 1.095 169 L CA 1.077 56.002 54.840 0.141 0.000 0.770 169 L CB -0.026 42.031 42.059 -0.004 0.000 0.914 169 L HN 0.202 nan 8.230 nan 0.000 0.439 170 E N -0.536 119.675 120.200 0.020 0.000 2.057 170 E HA -0.121 4.227 4.350 -0.003 0.000 0.190 170 E C 2.041 178.649 176.600 0.014 0.000 0.969 170 E CA 0.157 56.549 56.400 -0.014 0.000 0.812 170 E CB 0.071 29.763 29.700 -0.014 0.000 0.777 170 E HN 0.101 nan 8.360 nan 0.000 0.455 171 K N 0.988 121.404 120.400 0.027 0.000 2.049 171 K HA -0.181 4.137 4.320 -0.003 0.000 0.219 171 K C 1.508 178.131 176.600 0.038 0.000 1.056 171 K CA 1.743 58.045 56.287 0.025 0.000 0.946 171 K CB -0.308 32.201 32.500 0.015 0.000 0.723 171 K HN 0.145 nan 8.250 nan 0.000 0.453 172 A N 0.360 123.221 122.820 0.069 0.000 2.476 172 A HA 0.286 4.604 4.320 -0.003 0.000 0.263 172 A C 0.621 178.270 177.584 0.109 0.000 1.342 172 A CA 0.582 52.677 52.037 0.096 0.000 0.926 172 A CB -0.574 18.506 19.000 0.134 0.000 1.019 172 A HN 0.421 nan 8.150 nan 0.000 0.515 173 G N -0.175 108.662 108.800 0.062 0.000 2.089 173 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.250 173 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.250 173 G C 0.565 175.477 174.900 0.020 0.000 0.772 173 G CA 0.806 45.930 45.100 0.040 0.000 1.141 173 G HN 1.443 nan 8.290 nan 0.000 0.356 174 V N -1.943 117.865 119.914 -0.177 0.000 3.411 174 V HA 0.234 4.352 4.120 -0.003 0.000 0.287 174 V C 1.727 177.598 176.094 -0.371 0.000 1.543 174 V CA 0.897 63.091 62.300 -0.177 0.000 1.028 174 V CB 0.136 31.922 31.823 -0.063 0.000 0.840 174 V HN 0.383 nan 8.190 nan 0.000 0.435 175 E N 1.611 121.503 120.200 -0.513 0.000 2.233 175 E HA -0.257 4.092 4.350 -0.003 0.000 0.199 175 E C 1.779 178.189 176.600 -0.317 0.000 1.004 175 E CA 2.362 58.535 56.400 -0.379 0.000 0.819 175 E CB -0.696 28.815 29.700 -0.315 0.000 0.738 175 E HN 0.934 nan 8.360 nan 0.000 0.478 176 H N 0.402 119.427 119.070 -0.074 0.000 2.321 176 H HA -0.062 4.493 4.556 -0.002 0.000 0.300 176 H C 1.984 177.260 175.328 -0.086 0.000 1.087 176 H CA 1.348 57.353 56.048 -0.072 0.000 1.319 176 H CB -0.276 29.445 29.762 -0.067 0.000 1.379 176 H HN 0.122 nan 8.280 nan 0.000 0.501 177 Q N 0.105 119.907 119.800 0.004 0.000 2.084 177 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 177 Q C 2.322 178.271 176.000 -0.085 0.000 0.978 177 Q CA 1.216 56.993 55.803 -0.044 0.000 0.844 177 Q CB -0.166 28.527 28.738 -0.076 0.000 0.898 177 Q HN 0.334 nan 8.270 nan 0.000 0.426 178 L N 1.062 122.199 121.223 -0.143 0.000 1.971 178 L HA -0.232 4.106 4.340 -0.003 0.000 0.215 178 L C 1.837 178.613 176.870 -0.156 0.000 1.072 178 L CA 1.927 56.664 54.840 -0.172 0.000 0.758 178 L CB -0.211 41.722 42.059 -0.210 0.000 0.889 178 L HN -0.005 nan 8.230 nan 0.000 0.433 179 R N -1.218 119.193 120.500 -0.149 0.000 2.323 179 R HA 0.016 4.354 4.340 -0.003 0.000 0.198 179 R C 2.157 178.392 176.300 -0.108 0.000 0.988 179 R CA 0.437 56.437 56.100 -0.167 0.000 1.041 179 R CB -0.187 30.031 30.300 -0.136 0.000 0.926 179 R HN 0.425 nan 8.270 nan 0.000 0.476 180 R N 0.799 121.258 120.500 -0.068 0.000 2.123 180 R HA -0.035 4.303 4.340 -0.003 0.000 0.209 180 R C 1.827 178.118 176.300 -0.016 0.000 1.078 180 R CA 0.772 56.859 56.100 -0.021 0.000 1.028 180 R CB 0.205 30.513 30.300 0.013 0.000 0.939 180 R HN 0.157 nan 8.270 nan 0.000 0.463 181 E N 0.255 120.442 120.200 -0.023 0.000 2.118 181 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 181 E C 1.662 178.237 176.600 -0.041 0.000 0.992 181 E CA 1.513 57.922 56.400 0.014 0.000 0.804 181 E CB 0.147 29.851 29.700 0.007 0.000 0.741 181 E HN 0.172 nan 8.360 nan 0.000 0.458 182 V N 0.935 120.786 119.914 -0.106 0.000 2.323 182 V HA -0.224 3.894 4.120 -0.003 0.000 0.244 182 V C 2.391 178.402 176.094 -0.138 0.000 1.041 182 V CA 2.051 64.265 62.300 -0.144 0.000 1.025 182 V CB -0.669 30.974 31.823 -0.300 0.000 0.656 182 V HN 0.383 nan 8.190 nan 0.000 0.451 183 E N 1.045 121.155 120.200 -0.151 0.000 2.035 183 E HA -0.257 4.091 4.350 -0.003 0.000 0.204 183 E C 1.974 178.363 176.600 -0.352 0.000 1.025 183 E CA 2.519 58.774 56.400 -0.241 0.000 0.835 183 E CB -0.473 29.152 29.700 -0.124 0.000 0.764 183 E HN 0.545 nan 8.360 nan 0.000 0.457 184 I N 0.102 120.575 120.570 -0.162 0.000 2.142 184 I HA -0.259 3.909 4.170 -0.003 0.000 0.240 184 I C 2.868 178.854 176.117 -0.218 0.000 1.078 184 I CA 1.730 62.951 61.300 -0.132 0.000 1.343 184 I CB -0.487 37.496 38.000 -0.028 0.000 1.046 184 I HN 0.326 nan 8.210 nan 0.000 0.405 185 Q N 0.029 119.671 119.800 -0.263 0.000 2.488 185 Q HA -0.140 4.198 4.340 -0.003 0.000 0.211 185 Q C 2.185 178.071 176.000 -0.190 0.000 0.967 185 Q CA 0.921 56.488 55.803 -0.393 0.000 0.926 185 Q CB 0.151 28.672 28.738 -0.361 0.000 0.992 185 Q HN 0.396 nan 8.270 nan 0.000 0.506 186 S N -0.737 114.902 115.700 -0.101 0.000 2.356 186 S HA -0.092 4.376 4.470 -0.003 0.000 0.219 186 S C 1.150 175.861 174.600 0.186 0.000 1.036 186 S CA 0.607 58.841 58.200 0.057 0.000 0.965 186 S CB -0.143 63.139 63.200 0.137 0.000 0.864 186 S HN 0.600 nan 8.310 nan 0.000 0.471 187 H N -0.133 118.963 119.070 0.044 0.000 2.547 187 H HA 0.258 4.812 4.556 -0.003 0.000 0.274 187 H C -0.841 174.548 175.328 0.101 0.000 1.024 187 H CA -0.693 55.402 56.048 0.078 0.000 1.155 187 H CB 0.115 29.931 29.762 0.090 0.000 1.344 187 H HN 0.196 nan 8.280 nan 0.000 0.598 188 L N 1.642 122.955 121.223 0.151 0.000 2.309 188 L HA 0.328 4.666 4.340 -0.003 0.000 0.282 188 L C 0.012 176.910 176.870 0.046 0.000 1.036 188 L CA -0.393 54.524 54.840 0.128 0.000 0.806 188 L CB 1.282 43.308 42.059 -0.054 0.000 1.220 188 L HN 0.131 nan 8.230 nan 0.000 0.429 189 R N 3.123 123.623 120.500 0.000 0.000 2.569 189 R HA 0.456 4.794 4.340 -0.003 0.000 0.293 189 R C -1.477 174.621 176.300 -0.337 0.000 1.186 189 R CA -0.671 55.377 56.100 -0.087 0.000 0.956 189 R CB 1.421 31.747 30.300 0.043 0.000 1.196 189 R HN 0.633 nan 8.270 nan 0.000 0.444 190 H N 3.679 122.533 119.070 -0.361 0.000 3.140 190 H HA 0.182 4.736 4.556 -0.003 0.000 0.336 190 H C -2.172 173.048 175.328 -0.180 0.000 1.142 190 H CA -1.190 54.631 56.048 -0.379 0.000 1.308 190 H CB 2.584 31.965 29.762 -0.634 0.000 1.970 190 H HN 0.129 nan 8.280 nan 0.000 0.521 191 P HA -0.092 nan 4.420 nan 0.000 0.218 191 P C 0.099 177.496 177.300 0.162 0.000 1.146 191 P CA 1.268 64.404 63.100 0.061 0.000 0.813 191 P CB 0.382 32.069 31.700 -0.023 0.000 0.778 192 N N -0.787 118.128 118.700 0.358 0.000 2.273 192 N HA 0.247 4.985 4.740 -0.003 0.000 0.231 192 N C -0.180 175.324 175.510 -0.009 0.000 1.134 192 N CA -0.123 52.990 53.050 0.105 0.000 0.856 192 N CB 0.191 38.708 38.487 0.049 0.000 1.068 192 N HN 0.150 nan 8.380 nan 0.000 0.510 193 I N 0.887 121.467 120.570 0.016 0.000 2.512 193 I HA 0.201 4.369 4.170 -0.003 0.000 0.287 193 I C -0.857 175.254 176.117 -0.011 0.000 1.069 193 I CA -1.124 60.176 61.300 -0.001 0.000 1.056 193 I CB 1.996 39.964 38.000 -0.053 0.000 1.229 193 I HN -0.127 nan 8.210 nan 0.000 0.429 194 L N 6.922 128.154 121.223 0.015 0.000 2.584 194 L HA 0.121 4.459 4.340 -0.003 0.000 0.272 194 L C 0.689 177.501 176.870 -0.097 0.000 1.195 194 L CA 0.507 55.333 54.840 -0.023 0.000 0.920 194 L CB -0.153 41.910 42.059 0.007 0.000 1.173 194 L HN 0.457 nan 8.230 nan 0.000 0.489 195 R N 3.877 124.285 120.500 -0.153 0.000 2.679 195 R HA 0.199 4.537 4.340 -0.003 0.000 0.268 195 R C -0.686 175.377 176.300 -0.396 0.000 1.044 195 R CA -0.440 55.486 56.100 -0.289 0.000 1.105 195 R CB 0.318 30.366 30.300 -0.419 0.000 0.989 195 R HN 0.508 nan 8.270 nan 0.000 0.447 196 L N 3.121 124.148 121.223 -0.326 0.000 2.343 196 L HA 0.247 4.585 4.340 -0.003 0.000 0.278 196 L C -0.153 176.622 176.870 -0.157 0.000 0.996 196 L CA -0.145 54.553 54.840 -0.237 0.000 0.831 196 L CB 1.332 43.344 42.059 -0.078 0.000 1.232 196 L HN 0.576 nan 8.230 nan 0.000 0.413 197 Y N 3.904 124.278 120.300 0.122 0.000 2.420 197 Y HA 0.471 5.019 4.550 -0.004 0.000 0.292 197 Y C 1.518 177.546 175.900 0.214 0.000 1.119 197 Y CA 0.421 58.602 58.100 0.134 0.000 1.229 197 Y CB 0.429 38.932 38.460 0.072 0.000 1.026 197 Y HN 0.735 nan 8.280 nan 0.000 0.554 198 G N -1.278 107.746 108.800 0.374 0.000 2.360 198 G HA2 0.329 4.287 3.960 -0.003 0.000 0.276 198 G HA3 0.329 4.287 3.960 -0.003 0.000 0.276 198 G C -1.968 173.236 174.900 0.507 0.000 1.256 198 G CA -0.376 44.991 45.100 0.444 0.000 0.890 198 G HN 0.129 nan 8.290 nan 0.000 0.486 199 Y N -1.889 118.630 120.300 0.365 0.000 2.764 199 Y HA 0.860 5.407 4.550 -0.005 0.000 0.331 199 Y C -0.777 175.453 175.900 0.549 0.000 1.280 199 Y CA -1.205 57.090 58.100 0.324 0.000 1.065 199 Y CB 1.181 39.740 38.460 0.166 0.000 1.319 199 Y HN 1.799 nan 8.280 nan 0.000 0.453 200 F N -1.589 118.544 119.950 0.305 0.000 3.132 200 F HA 0.718 5.243 4.527 -0.003 0.000 0.331 200 F C -1.620 174.386 175.800 0.342 0.000 1.108 200 F CA -0.890 57.209 58.000 0.165 0.000 0.858 200 F CB 0.951 40.023 39.000 0.121 0.000 1.420 200 F HN 1.045 nan 8.300 nan 0.000 0.454 201 H N -1.641 117.642 119.070 0.355 0.000 2.933 201 H HA 0.782 5.336 4.556 -0.004 0.000 0.310 201 H C -1.643 173.882 175.328 0.329 0.000 1.351 201 H CA -0.178 55.981 56.048 0.185 0.000 1.137 201 H CB 1.650 31.457 29.762 0.075 0.000 1.853 201 H HN 0.741 nan 8.280 nan 0.000 0.539 202 D N -0.234 120.426 120.400 0.434 0.000 3.577 202 D HA 0.413 5.052 4.640 -0.003 0.000 0.195 202 D C 1.280 177.774 176.300 0.322 0.000 1.366 202 D CA 0.097 54.310 54.000 0.356 0.000 1.184 202 D CB -0.297 40.696 40.800 0.323 0.000 1.206 202 D HN 0.639 nan 8.370 nan 0.000 0.525 203 A N 0.071 123.021 122.820 0.216 0.000 1.843 203 A HA 0.078 4.396 4.320 -0.003 0.000 0.213 203 A C 2.090 179.752 177.584 0.130 0.000 1.239 203 A CA 2.252 54.383 52.037 0.156 0.000 0.606 203 A CB -1.264 17.815 19.000 0.132 0.000 0.903 203 A HN 0.510 nan 8.150 nan 0.000 0.455 204 T N 0.504 115.145 114.554 0.145 0.000 3.055 204 T HA 0.150 4.498 4.350 -0.003 0.000 0.265 204 T C 0.594 175.387 174.700 0.155 0.000 1.111 204 T CA 0.963 63.168 62.100 0.175 0.000 1.118 204 T CB -0.326 68.690 68.868 0.247 0.000 0.909 204 T HN 0.740 nan 8.240 nan 0.000 0.501 205 R N -0.950 119.539 120.500 -0.018 0.000 2.774 205 R HA 0.595 4.933 4.340 -0.003 0.000 0.279 205 R C -2.301 173.731 176.300 -0.447 0.000 1.022 205 R CA -0.945 54.981 56.100 -0.289 0.000 0.855 205 R CB 0.890 30.805 30.300 -0.641 0.000 1.279 205 R HN -0.074 nan 8.270 nan 0.000 0.485 206 V N 1.154 120.739 119.914 -0.549 0.000 2.581 206 V HA 0.509 4.627 4.120 -0.003 0.000 0.303 206 V C -1.168 174.491 176.094 -0.726 0.000 1.041 206 V CA -0.672 61.352 62.300 -0.459 0.000 0.907 206 V CB 1.506 33.215 31.823 -0.189 0.000 0.994 206 V HN 0.595 nan 8.190 nan 0.000 0.442 207 Y N 3.899 123.944 120.300 -0.426 0.000 2.364 207 Y HA 0.668 5.217 4.550 -0.003 0.000 0.340 207 Y C -0.203 175.516 175.900 -0.301 0.000 0.975 207 Y CA -0.732 57.024 58.100 -0.574 0.000 1.089 207 Y CB 1.851 39.488 38.460 -1.370 0.000 1.192 207 Y HN 0.395 nan 8.280 nan 0.000 0.454 208 L N 5.467 126.694 121.223 0.007 0.000 2.319 208 L HA 0.494 4.832 4.340 -0.003 0.000 0.281 208 L C -0.738 176.173 176.870 0.069 0.000 1.005 208 L CA -0.548 54.331 54.840 0.065 0.000 0.828 208 L CB 1.306 43.378 42.059 0.021 0.000 1.227 208 L HN 0.603 nan 8.230 nan 0.000 0.415 209 I N 5.166 125.813 120.570 0.128 0.000 2.269 209 I HA 0.235 4.403 4.170 -0.003 0.000 0.293 209 I C -0.270 175.930 176.117 0.140 0.000 1.106 209 I CA 0.078 61.449 61.300 0.119 0.000 1.248 209 I CB 0.268 38.375 38.000 0.179 0.000 1.444 209 I HN 0.384 nan 8.210 nan 0.000 0.497 210 L N 5.688 126.974 121.223 0.104 0.000 2.317 210 L HA 0.363 4.701 4.340 -0.003 0.000 0.281 210 L C 0.665 177.611 176.870 0.126 0.000 1.024 210 L CA -0.701 54.159 54.840 0.034 0.000 0.810 210 L CB 1.548 43.629 42.059 0.036 0.000 1.240 210 L HN 0.563 nan 8.230 nan 0.000 0.427 211 E N 2.213 122.375 120.200 -0.064 0.000 2.534 211 E HA -0.160 4.188 4.350 -0.003 0.000 0.264 211 E C -1.483 175.243 176.600 0.211 0.000 0.981 211 E CA 0.101 56.602 56.400 0.169 0.000 0.948 211 E CB 0.524 30.229 29.700 0.008 0.000 0.934 211 E HN 0.424 nan 8.360 nan 0.000 0.459 212 Y N 2.949 123.334 120.300 0.141 0.000 2.330 212 Y HA 0.522 5.070 4.550 -0.004 0.000 0.336 212 Y C -1.002 174.925 175.900 0.045 0.000 1.036 212 Y CA -0.664 57.481 58.100 0.074 0.000 1.125 212 Y CB 1.381 39.880 38.460 0.065 0.000 1.194 212 Y HN 0.492 nan 8.280 nan 0.000 0.469 213 A N 8.488 130.892 122.820 -0.692 0.000 2.316 213 A HA 0.461 4.779 4.320 -0.003 0.000 0.324 213 A C -2.188 174.922 177.584 -0.790 0.000 1.375 213 A CA -1.836 49.866 52.037 -0.559 0.000 0.882 213 A CB 0.398 19.247 19.000 -0.253 0.000 1.152 213 A HN 0.746 nan 8.150 nan 0.000 0.512 214 P HA -0.180 nan 4.420 nan 0.000 0.217 214 P C 0.702 177.883 177.300 -0.199 0.000 1.151 214 P CA 1.270 64.103 63.100 -0.444 0.000 0.849 214 P CB 0.186 31.811 31.700 -0.126 0.000 0.787 215 L N -2.171 118.951 121.223 -0.168 0.000 2.848 215 L HA 0.319 4.658 4.340 -0.003 0.000 0.240 215 L C 1.251 178.081 176.870 -0.065 0.000 1.232 215 L CA -0.261 54.531 54.840 -0.080 0.000 1.031 215 L CB -0.888 41.136 42.059 -0.060 0.000 1.338 215 L HN 0.108 nan 8.230 nan 0.000 0.509 216 G N 0.882 109.630 108.800 -0.086 0.000 2.601 216 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.261 216 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.261 216 G C 0.089 174.967 174.900 -0.037 0.000 1.289 216 G CA -0.038 45.036 45.100 -0.044 0.000 0.920 216 G HN 0.358 nan 8.290 nan 0.000 0.571 217 T N -2.758 111.799 114.554 0.005 0.000 2.943 217 T HA 0.621 4.969 4.350 -0.003 0.000 0.284 217 T C 1.473 176.211 174.700 0.063 0.000 1.015 217 T CA 0.244 62.359 62.100 0.024 0.000 1.042 217 T CB 1.775 70.671 68.868 0.046 0.000 1.055 217 T HN 1.234 nan 8.240 nan 0.000 0.500 218 V N 1.388 121.326 119.914 0.040 0.000 2.427 218 V HA -0.089 4.029 4.120 -0.003 0.000 0.248 218 V C 2.050 178.263 176.094 0.198 0.000 1.051 218 V CA 1.717 64.059 62.300 0.069 0.000 1.048 218 V CB -1.459 30.333 31.823 -0.051 0.000 0.666 218 V HN 0.943 nan 8.190 nan 0.000 0.456 219 Y N 1.044 121.375 120.300 0.052 0.000 2.040 219 Y HA -0.326 4.223 4.550 -0.002 0.000 0.275 219 Y C 2.893 178.826 175.900 0.054 0.000 1.171 219 Y CA 2.170 60.298 58.100 0.047 0.000 1.123 219 Y CB -0.129 38.341 38.460 0.016 0.000 0.963 219 Y HN -0.013 nan 8.280 nan 0.000 0.493 220 R N 0.662 121.387 120.500 0.375 0.000 2.096 220 R HA -0.170 4.168 4.340 -0.003 0.000 0.235 220 R C 2.051 178.444 176.300 0.155 0.000 1.127 220 R CA 1.737 57.998 56.100 0.269 0.000 0.968 220 R CB -0.578 29.831 30.300 0.182 0.000 0.861 220 R HN 0.438 nan 8.270 nan 0.000 0.440 221 E N 0.106 120.407 120.200 0.168 0.000 2.338 221 E HA -0.113 4.236 4.350 -0.003 0.000 0.197 221 E C 1.556 178.327 176.600 0.285 0.000 1.007 221 E CA 0.471 56.993 56.400 0.204 0.000 0.849 221 E CB -0.103 29.722 29.700 0.208 0.000 0.774 221 E HN 0.082 nan 8.360 nan 0.000 0.506 222 L N 0.153 121.465 121.223 0.149 0.000 2.145 222 L HA 0.022 4.360 4.340 -0.003 0.000 0.201 222 L C 1.971 178.784 176.870 -0.095 0.000 1.075 222 L CA 1.575 56.366 54.840 -0.082 0.000 0.773 222 L CB -0.541 41.351 42.059 -0.279 0.000 0.936 222 L HN 0.091 nan 8.230 nan 0.000 0.451 223 Q N -0.652 119.080 119.800 -0.114 0.000 2.152 223 Q HA -0.276 4.062 4.340 -0.003 0.000 0.206 223 Q C 2.203 178.201 176.000 -0.004 0.000 0.985 223 Q CA 1.864 57.623 55.803 -0.073 0.000 0.863 223 Q CB -0.108 28.619 28.738 -0.020 0.000 0.904 223 Q HN 0.396 nan 8.270 nan 0.000 0.422 224 K N 0.349 120.772 120.400 0.039 0.000 2.001 224 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 224 K C 1.683 178.315 176.600 0.053 0.000 1.048 224 K CA 1.017 57.337 56.287 0.055 0.000 0.932 224 K CB 0.070 32.616 32.500 0.076 0.000 0.715 224 K HN 0.171 nan 8.250 nan 0.000 0.437 225 L N 0.307 121.584 121.223 0.090 0.000 2.585 225 L HA -0.030 4.308 4.340 -0.003 0.000 0.226 225 L C 1.299 178.194 176.870 0.041 0.000 1.113 225 L CA 0.558 55.456 54.840 0.097 0.000 0.876 225 L CB 0.225 42.417 42.059 0.221 0.000 1.072 225 L HN 0.371 nan 8.230 nan 0.000 0.468 226 S N -0.630 115.066 115.700 -0.007 0.000 1.797 226 S HA -0.362 4.106 4.470 -0.003 0.000 0.222 226 S C 0.434 174.973 174.600 -0.101 0.000 0.922 226 S CA 1.895 60.060 58.200 -0.058 0.000 1.575 226 S CB -1.137 62.037 63.200 -0.044 0.000 2.104 226 S HN 0.499 nan 8.310 nan 0.000 0.544 227 K N 0.661 121.024 120.400 -0.062 0.000 2.435 227 K HA 0.768 5.086 4.320 -0.003 0.000 0.251 227 K C -0.737 175.937 176.600 0.123 0.000 0.954 227 K CA -0.731 55.510 56.287 -0.077 0.000 0.820 227 K CB 1.575 34.022 32.500 -0.089 0.000 1.292 227 K HN 0.285 nan 8.250 nan 0.000 0.436 228 F N 1.135 121.101 119.950 0.026 0.000 2.403 228 F HA 0.205 4.730 4.527 -0.003 0.000 0.326 228 F C 0.832 176.638 175.800 0.010 0.000 1.081 228 F CA -1.066 56.936 58.000 0.003 0.000 1.041 228 F CB 1.313 40.312 39.000 -0.002 0.000 1.234 228 F HN 0.665 nan 8.300 nan 0.000 0.503 229 D N -0.235 120.271 120.400 0.177 0.000 2.451 229 D HA 0.105 4.743 4.640 -0.003 0.000 0.259 229 D C 0.404 176.772 176.300 0.114 0.000 1.201 229 D CA -0.463 53.593 54.000 0.094 0.000 1.028 229 D CB 0.437 41.242 40.800 0.009 0.000 1.095 229 D HN 0.538 nan 8.370 nan 0.000 0.539 230 E N -1.053 119.208 120.200 0.102 0.000 2.150 230 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 230 E C 1.854 178.381 176.600 -0.121 0.000 0.985 230 E CA 0.850 57.324 56.400 0.124 0.000 0.814 230 E CB 0.044 29.829 29.700 0.143 0.000 0.752 230 E HN 0.479 nan 8.360 nan 0.000 0.466 231 Q N 0.432 120.143 119.800 -0.148 0.000 2.187 231 Q HA -0.099 4.239 4.340 -0.003 0.000 0.199 231 Q C 1.967 177.814 176.000 -0.255 0.000 0.957 231 Q CA 0.866 56.536 55.803 -0.223 0.000 0.857 231 Q CB -0.330 28.297 28.738 -0.185 0.000 0.929 231 Q HN 0.164 nan 8.270 nan 0.000 0.453 232 R N 0.819 121.166 120.500 -0.255 0.000 2.093 232 R HA -0.023 4.315 4.340 -0.003 0.000 0.224 232 R C 1.983 177.995 176.300 -0.480 0.000 1.101 232 R CA 1.479 57.296 56.100 -0.473 0.000 0.979 232 R CB 0.020 30.011 30.300 -0.516 0.000 0.877 232 R HN 0.194 nan 8.270 nan 0.000 0.441 233 T N 0.685 115.188 114.554 -0.085 0.000 2.701 233 T HA -0.092 4.256 4.350 -0.003 0.000 0.263 233 T C 1.815 176.635 174.700 0.200 0.000 1.040 233 T CA 1.387 63.621 62.100 0.223 0.000 1.147 233 T CB -0.351 68.797 68.868 0.466 0.000 0.865 233 T HN 0.438 nan 8.240 nan 0.000 0.426 234 A N 1.473 124.308 122.820 0.024 0.000 1.917 234 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 234 A C 2.530 180.097 177.584 -0.028 0.000 1.182 234 A CA 2.436 54.429 52.037 -0.073 0.000 0.633 234 A CB -1.393 17.360 19.000 -0.412 0.000 0.819 234 A HN 0.537 nan 8.150 nan 0.000 0.448 235 T N -1.187 113.284 114.554 -0.140 0.000 2.674 235 T HA -0.156 4.192 4.350 -0.003 0.000 0.265 235 T C 1.794 176.487 174.700 -0.011 0.000 1.039 235 T CA 1.668 63.680 62.100 -0.147 0.000 1.150 235 T CB -0.505 68.172 68.868 -0.320 0.000 0.864 235 T HN 0.478 nan 8.240 nan 0.000 0.427 236 Y N 1.222 121.516 120.300 -0.010 0.000 2.165 236 Y HA -0.065 4.484 4.550 -0.003 0.000 0.286 236 Y C 2.450 178.430 175.900 0.133 0.000 1.155 236 Y CA -0.288 57.833 58.100 0.034 0.000 1.164 236 Y CB -0.850 37.597 38.460 -0.021 0.000 0.978 236 Y HN 0.144 nan 8.280 nan 0.000 0.513 237 I N -0.452 120.325 120.570 0.345 0.000 2.179 237 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 237 I C 2.178 178.397 176.117 0.169 0.000 1.088 237 I CA 1.717 63.177 61.300 0.267 0.000 1.357 237 I CB -1.670 36.494 38.000 0.273 0.000 1.051 237 I HN 0.202 nan 8.210 nan 0.000 0.409 238 T N 0.930 115.565 114.554 0.134 0.000 2.607 238 T HA -0.243 4.105 4.350 -0.003 0.000 0.267 238 T C 1.767 176.523 174.700 0.094 0.000 1.049 238 T CA 1.828 63.986 62.100 0.095 0.000 1.162 238 T CB -0.450 68.452 68.868 0.057 0.000 0.863 238 T HN 0.421 nan 8.240 nan 0.000 0.424 239 E N 0.462 120.725 120.200 0.104 0.000 2.118 239 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 239 E C 2.135 178.773 176.600 0.063 0.000 0.992 239 E CA 0.698 57.157 56.400 0.099 0.000 0.804 239 E CB -0.234 29.540 29.700 0.123 0.000 0.741 239 E HN 0.167 nan 8.360 nan 0.000 0.458 240 L N 0.871 122.144 121.223 0.084 0.000 2.044 240 L HA -0.053 4.285 4.340 -0.003 0.000 0.205 240 L C 2.206 179.076 176.870 0.000 0.000 1.075 240 L CA 1.871 56.733 54.840 0.037 0.000 0.747 240 L CB -0.961 41.153 42.059 0.092 0.000 0.903 240 L HN 0.044 nan 8.230 nan 0.000 0.435 241 A N -0.161 122.686 122.820 0.044 0.000 1.859 241 A HA -0.309 4.009 4.320 -0.003 0.000 0.217 241 A C 2.099 179.691 177.584 0.013 0.000 1.198 241 A CA 2.405 54.465 52.037 0.039 0.000 0.629 241 A CB -1.143 17.902 19.000 0.076 0.000 0.830 241 A HN 0.657 nan 8.150 nan 0.000 0.446 242 N N 0.084 118.808 118.700 0.040 0.000 2.104 242 N HA -0.082 4.656 4.740 -0.003 0.000 0.190 242 N C 1.931 177.413 175.510 -0.047 0.000 1.024 242 N CA 1.247 54.342 53.050 0.076 0.000 0.853 242 N CB -0.302 38.281 38.487 0.160 0.000 1.008 242 N HN 0.529 nan 8.380 nan 0.000 0.424 243 A N 1.158 123.840 122.820 -0.229 0.000 1.883 243 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 243 A C 2.154 179.600 177.584 -0.230 0.000 1.186 243 A CA 1.186 52.928 52.037 -0.492 0.000 0.624 243 A CB -0.791 18.015 19.000 -0.322 0.000 0.822 243 A HN 0.210 nan 8.150 nan 0.000 0.444 244 L N -1.061 120.061 121.223 -0.168 0.000 2.156 244 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 244 L C 2.895 179.572 176.870 -0.322 0.000 1.095 244 L CA 1.157 55.847 54.840 -0.250 0.000 0.770 244 L CB -0.339 41.562 42.059 -0.264 0.000 0.914 244 L HN 0.483 nan 8.230 nan 0.000 0.439 245 S N -0.557 115.067 115.700 -0.127 0.000 2.359 245 S HA -0.316 4.152 4.470 -0.003 0.000 0.222 245 S C 2.019 176.659 174.600 0.066 0.000 1.038 245 S CA 1.713 59.906 58.200 -0.011 0.000 1.051 245 S CB -0.461 62.787 63.200 0.080 0.000 0.944 245 S HN 0.498 nan 8.310 nan 0.000 0.433 246 Y N 1.108 121.413 120.300 0.008 0.000 2.181 246 Y HA -0.286 4.262 4.550 -0.003 0.000 0.284 246 Y C 2.463 178.397 175.900 0.057 0.000 1.179 246 Y CA 1.936 60.084 58.100 0.080 0.000 1.179 246 Y CB -0.605 37.969 38.460 0.189 0.000 0.973 246 Y HN 0.413 nan 8.280 nan 0.000 0.519 247 C N -0.662 118.749 119.300 0.185 0.000 2.486 247 C HA -0.083 4.375 4.460 -0.003 0.000 0.279 247 C C 2.404 177.480 174.990 0.143 0.000 1.302 247 C CA 1.177 60.300 59.018 0.175 0.000 1.720 247 C CB -1.414 26.434 27.740 0.179 0.000 2.030 247 C HN 0.646 nan 8.230 nan 0.000 0.490 248 H N 1.326 120.448 119.070 0.087 0.000 2.387 248 H HA -0.143 4.411 4.556 -0.003 0.000 0.299 248 H C 2.478 177.823 175.328 0.027 0.000 1.090 248 H CA 1.500 57.584 56.048 0.060 0.000 1.332 248 H CB -0.096 29.706 29.762 0.067 0.000 1.386 248 H HN 0.583 nan 8.280 nan 0.000 0.516 249 S N 1.111 116.879 115.700 0.114 0.000 2.440 249 S HA -0.161 4.307 4.470 -0.003 0.000 0.240 249 S C 1.434 176.032 174.600 -0.002 0.000 1.014 249 S CA 1.214 59.428 58.200 0.023 0.000 0.980 249 S CB -0.102 63.057 63.200 -0.069 0.000 0.775 249 S HN 0.401 nan 8.310 nan 0.000 0.499 250 K N 0.107 120.511 120.400 0.005 0.000 2.514 250 K HA 0.315 4.633 4.320 -0.003 0.000 0.207 250 K C -0.005 176.657 176.600 0.104 0.000 1.035 250 K CA -0.492 55.816 56.287 0.034 0.000 1.113 250 K CB 0.292 32.794 32.500 0.003 0.000 0.846 250 K HN 0.018 nan 8.250 nan 0.000 0.491 251 R N 0.322 120.884 120.500 0.104 0.000 3.863 251 R HA -0.141 4.197 4.340 -0.003 0.000 0.313 251 R C -0.640 175.702 176.300 0.069 0.000 1.202 251 R CA 0.451 56.615 56.100 0.108 0.000 0.852 251 R CB -2.501 27.876 30.300 0.129 0.000 1.292 251 R HN 0.039 nan 8.270 nan 0.000 0.519 252 V N 2.317 122.259 119.914 0.046 0.000 2.432 252 V HA 0.367 4.485 4.120 -0.003 0.000 0.275 252 V C 1.049 177.249 176.094 0.175 0.000 1.043 252 V CA -0.208 62.077 62.300 -0.024 0.000 0.925 252 V CB 1.553 33.374 31.823 -0.004 0.000 0.985 252 V HN 0.075 nan 8.190 nan 0.000 0.466 253 I N 3.882 124.535 120.570 0.138 0.000 2.433 253 I HA 0.394 4.563 4.170 -0.003 0.000 0.292 253 I C 1.105 177.330 176.117 0.180 0.000 1.001 253 I CA -0.647 60.784 61.300 0.219 0.000 1.119 253 I CB 1.564 39.663 38.000 0.164 0.000 1.289 253 I HN 0.670 nan 8.210 nan 0.000 0.438 254 H N 6.668 125.783 119.070 0.075 0.000 2.287 254 H HA 0.061 4.615 4.556 -0.003 0.000 0.309 254 H C 1.007 176.320 175.328 -0.025 0.000 1.059 254 H CA 1.885 57.876 56.048 -0.094 0.000 1.357 254 H CB 0.503 30.106 29.762 -0.264 0.000 1.409 254 H HN 0.681 nan 8.280 nan 0.000 0.515 255 R N -1.073 119.507 120.500 0.133 0.000 3.569 255 R HA -0.181 4.157 4.340 -0.003 0.000 0.372 255 R C 0.041 176.347 176.300 0.010 0.000 0.548 255 R CA 1.514 57.663 56.100 0.082 0.000 1.528 255 R CB -1.572 28.794 30.300 0.109 0.000 1.868 255 R HN 0.325 nan 8.270 nan 0.000 0.376 256 D N 1.208 121.572 120.400 -0.060 0.000 3.058 256 D HA 0.308 4.946 4.640 -0.003 0.000 0.272 256 D C -0.447 175.866 176.300 0.020 0.000 1.350 256 D CA -0.184 53.715 54.000 -0.167 0.000 0.863 256 D CB 0.056 40.609 40.800 -0.410 0.000 1.064 256 D HN 0.216 nan 8.370 nan 0.000 0.488 257 I N 2.442 123.037 120.570 0.042 0.000 2.363 257 I HA 0.145 4.313 4.170 -0.003 0.000 0.292 257 I C 0.510 176.392 176.117 -0.392 0.000 1.075 257 I CA -0.003 61.200 61.300 -0.162 0.000 1.333 257 I CB 0.174 38.075 38.000 -0.164 0.000 1.415 257 I HN 0.024 nan 8.210 nan 0.000 0.502 258 K N 5.753 125.869 120.400 -0.472 0.000 2.509 258 K HA 0.553 4.871 4.320 -0.003 0.000 0.266 258 K C -2.782 173.613 176.600 -0.342 0.000 0.987 258 K CA -1.768 54.040 56.287 -0.799 0.000 0.868 258 K CB 1.616 33.443 32.500 -1.122 0.000 1.421 258 K HN -0.112 nan 8.250 nan 0.000 0.444 259 P HA -0.247 nan 4.420 nan 0.000 0.218 259 P C 0.360 177.719 177.300 0.098 0.000 1.152 259 P CA 1.602 64.738 63.100 0.059 0.000 0.857 259 P CB 0.080 31.871 31.700 0.152 0.000 0.787 260 E N -1.472 118.779 120.200 0.084 0.000 2.409 260 E HA -0.117 4.231 4.350 -0.003 0.000 0.198 260 E C 0.914 177.480 176.600 -0.056 0.000 1.024 260 E CA 0.608 57.003 56.400 -0.008 0.000 0.861 260 E CB -0.586 29.042 29.700 -0.120 0.000 0.788 260 E HN 0.316 nan 8.360 nan 0.000 0.521 261 N N 0.143 118.800 118.700 -0.072 0.000 2.236 261 N HA 0.132 4.870 4.740 -0.003 0.000 0.196 261 N C -0.510 174.956 175.510 -0.073 0.000 1.114 261 N CA 0.195 53.201 53.050 -0.073 0.000 0.859 261 N CB 0.607 39.042 38.487 -0.087 0.000 0.982 261 N HN 0.056 nan 8.380 nan 0.000 0.493 262 L N 1.312 122.499 121.223 -0.060 0.000 2.280 262 L HA 0.460 4.799 4.340 -0.003 0.000 0.287 262 L C -0.252 176.578 176.870 -0.066 0.000 1.023 262 L CA -0.478 54.319 54.840 -0.072 0.000 0.819 262 L CB 1.388 43.402 42.059 -0.074 0.000 1.212 262 L HN -0.199 nan 8.230 nan 0.000 0.420 263 L N 3.992 125.174 121.223 -0.069 0.000 2.358 263 L HA 0.582 4.920 4.340 -0.003 0.000 0.268 263 L C -0.430 176.388 176.870 -0.088 0.000 1.032 263 L CA -0.695 54.101 54.840 -0.074 0.000 0.805 263 L CB 1.867 43.883 42.059 -0.071 0.000 1.253 263 L HN 0.442 nan 8.230 nan 0.000 0.452 264 L N 0.912 122.080 121.223 -0.092 0.000 2.313 264 L HA 0.550 4.888 4.340 -0.003 0.000 0.283 264 L C 0.549 177.364 176.870 -0.092 0.000 1.013 264 L CA -0.546 54.248 54.840 -0.077 0.000 0.816 264 L CB 1.506 43.527 42.059 -0.062 0.000 1.236 264 L HN 0.627 nan 8.230 nan 0.000 0.419 265 G N 0.477 109.241 108.800 -0.061 0.000 2.616 265 G HA2 0.219 4.177 3.960 -0.003 0.000 0.268 265 G HA3 0.219 4.177 3.960 -0.003 0.000 0.268 265 G C 0.999 175.869 174.900 -0.050 0.000 1.213 265 G CA 0.190 45.254 45.100 -0.060 0.000 0.926 265 G HN 0.740 nan 8.290 nan 0.000 0.523 266 S N -0.439 115.237 115.700 -0.040 0.000 2.383 266 S HA -0.060 4.408 4.470 -0.003 0.000 0.227 266 S C 2.446 177.033 174.600 -0.021 0.000 1.026 266 S CA 1.460 59.644 58.200 -0.027 0.000 0.981 266 S CB -0.477 62.718 63.200 -0.009 0.000 0.818 266 S HN 1.095 nan 8.310 nan 0.000 0.472 267 A N 1.176 123.987 122.820 -0.016 0.000 2.234 267 A HA 0.375 4.694 4.320 -0.003 0.000 0.216 267 A C 1.927 179.497 177.584 -0.023 0.000 1.167 267 A CA 1.147 53.174 52.037 -0.017 0.000 0.698 267 A CB -1.499 17.495 19.000 -0.010 0.000 0.779 267 A HN 1.703 nan 8.150 nan 0.000 0.475 268 G N -0.686 108.102 108.800 -0.020 0.000 2.141 268 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.242 268 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.242 268 G C -0.048 174.870 174.900 0.031 0.000 0.982 268 G CA 0.326 45.418 45.100 -0.013 0.000 0.662 268 G HN 0.997 nan 8.290 nan 0.000 0.527 269 E N 0.791 121.006 120.200 0.025 0.000 2.319 269 E HA 0.569 4.917 4.350 -0.003 0.000 0.268 269 E C 0.167 176.796 176.600 0.049 0.000 1.050 269 E CA -1.029 55.406 56.400 0.058 0.000 0.878 269 E CB 1.634 31.356 29.700 0.037 0.000 1.066 269 E HN 0.255 nan 8.360 nan 0.000 0.406 270 L N 1.946 123.217 121.223 0.080 0.000 2.456 270 L HA 0.127 4.465 4.340 -0.003 0.000 0.272 270 L C 0.027 176.892 176.870 -0.008 0.000 1.189 270 L CA 0.905 55.745 54.840 -0.001 0.000 0.846 270 L CB 0.200 42.273 42.059 0.024 0.000 1.111 270 L HN 0.581 nan 8.230 nan 0.000 0.475 271 K N 5.367 125.743 120.400 -0.039 0.000 2.690 271 K HA 0.394 4.712 4.320 -0.003 0.000 0.243 271 K C -1.061 175.522 176.600 -0.029 0.000 0.982 271 K CA -0.352 55.921 56.287 -0.024 0.000 0.955 271 K CB 1.063 33.551 32.500 -0.020 0.000 1.185 271 K HN 0.462 nan 8.250 nan 0.000 0.467 272 I N 3.379 123.931 120.570 -0.030 0.000 2.664 272 I HA -0.036 4.132 4.170 -0.003 0.000 0.284 272 I C 0.778 176.955 176.117 0.100 0.000 1.154 272 I CA 0.261 61.531 61.300 -0.050 0.000 1.402 272 I CB 0.450 38.372 38.000 -0.130 0.000 1.395 272 I HN 0.650 nan 8.210 nan 0.000 0.545 273 A N 5.254 128.109 122.820 0.059 0.000 2.378 273 A HA 0.353 4.671 4.320 -0.003 0.000 0.293 273 A C 0.132 177.864 177.584 0.247 0.000 1.250 273 A CA -0.414 51.718 52.037 0.158 0.000 0.915 273 A CB 0.368 19.407 19.000 0.064 0.000 1.402 273 A HN 0.752 nan 8.150 nan 0.000 0.502 274 D N -1.920 118.632 120.400 0.254 0.000 4.075 274 D HA -0.155 4.483 4.640 -0.003 0.000 0.228 274 D C -1.077 175.338 176.300 0.193 0.000 1.057 274 D CA 0.724 54.841 54.000 0.196 0.000 1.199 274 D CB -0.766 40.075 40.800 0.070 0.000 0.777 274 D HN 0.363 nan 8.370 nan 0.000 0.388 275 F N 1.646 121.627 119.950 0.051 0.000 2.925 275 F HA 0.359 4.884 4.527 -0.004 0.000 0.302 275 F C 1.902 177.671 175.800 -0.052 0.000 1.189 275 F CA 0.023 58.013 58.000 -0.016 0.000 1.346 275 F CB 0.673 39.696 39.000 0.039 0.000 0.954 275 F HN 0.356 nan 8.300 nan 0.000 0.506 276 G N -0.034 108.799 108.800 0.054 0.000 2.484 276 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.215 276 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.215 276 G C 1.178 176.152 174.900 0.124 0.000 1.219 276 G CA 0.476 45.623 45.100 0.078 0.000 0.791 276 G HN 0.421 nan 8.290 nan 0.000 0.550 277 W N 1.481 122.680 121.300 -0.169 0.000 2.825 277 W HA 0.415 5.072 4.660 -0.005 0.000 0.243 277 W C 1.731 178.166 176.519 -0.140 0.000 1.293 277 W CA -0.422 56.839 57.345 -0.141 0.000 1.403 277 W CB -0.597 28.768 29.460 -0.158 0.000 1.134 277 W HN 0.030 nan 8.180 nan 0.000 0.666 278 S N 0.404 116.112 115.700 0.012 0.000 2.558 278 S HA 0.257 4.726 4.470 -0.003 0.000 0.287 278 S C -0.324 174.305 174.600 0.048 0.000 1.321 278 S CA 0.066 58.270 58.200 0.007 0.000 1.048 278 S CB 0.503 63.791 63.200 0.147 0.000 0.844 278 S HN -0.081 nan 8.310 nan 0.000 0.512 279 V N 3.955 123.891 119.914 0.037 0.000 3.147 279 V HA 0.417 4.536 4.120 -0.003 0.000 0.299 279 V C -1.311 174.765 176.094 -0.030 0.000 1.302 279 V CA -0.772 61.547 62.300 0.033 0.000 1.015 279 V CB 2.115 33.981 31.823 0.072 0.000 1.086 279 V HN 1.099 nan 8.190 nan 0.000 0.437 280 H N 2.623 121.726 119.070 0.055 0.000 2.509 280 H HA 0.853 5.407 4.556 -0.004 0.000 0.359 280 H C 0.600 175.936 175.328 0.014 0.000 1.253 280 H CA 1.129 57.203 56.048 0.044 0.000 1.373 280 H CB 1.394 31.175 29.762 0.030 0.000 1.555 280 H HN 1.511 nan 8.280 nan 0.000 0.586 281 A N 0.351 123.269 122.820 0.163 0.000 6.500 281 A HA -0.162 4.156 4.320 -0.003 0.000 0.250 281 A C -2.489 175.090 177.584 -0.008 0.000 2.143 281 A CA -0.119 51.955 52.037 0.061 0.000 0.705 281 A CB -2.213 16.811 19.000 0.039 0.000 1.015 281 A HN 0.605 nan 8.150 nan 0.000 0.374 282 P HA 0.599 nan 4.420 nan 0.000 0.297 282 P C -0.659 176.534 177.300 -0.177 0.000 1.342 282 P CA -0.072 62.954 63.100 -0.124 0.000 0.801 282 P CB 1.432 33.075 31.700 -0.094 0.000 0.920 283 S N 1.172 116.675 115.700 -0.329 0.000 2.810 283 S HA 0.732 5.200 4.470 -0.003 0.000 0.315 283 S C -0.607 173.747 174.600 -0.411 0.000 1.138 283 S CA -0.615 57.417 58.200 -0.280 0.000 0.889 283 S CB 1.359 64.477 63.200 -0.137 0.000 1.236 283 S HN 0.265 nan 8.310 nan 0.000 0.548 284 S N 1.575 117.190 115.700 -0.142 0.000 2.594 284 S HA 0.505 4.973 4.470 -0.003 0.000 0.296 284 S C -0.562 174.068 174.600 0.052 0.000 1.124 284 S CA -0.923 57.281 58.200 0.007 0.000 1.011 284 S CB 1.118 64.313 63.200 -0.008 0.000 1.016 284 S HN 0.627 nan 8.310 nan 0.000 0.485 285 R N 2.665 123.240 120.500 0.125 0.000 2.549 285 R HA 0.478 4.816 4.340 -0.003 0.000 0.267 285 R C 0.190 176.455 176.300 -0.059 0.000 1.045 285 R CA -0.660 55.440 56.100 -0.000 0.000 1.115 285 R CB 0.191 30.464 30.300 -0.045 0.000 1.121 285 R HN 0.765 nan 8.270 nan 0.000 0.543 290 C N 2.587 121.946 119.300 0.099 0.000 2.833 290 C HA 0.653 5.112 4.460 -0.003 0.000 0.394 290 C C 1.228 176.333 174.990 0.192 0.000 1.136 290 C CA 0.683 59.754 59.018 0.088 0.000 1.250 290 C CB -2.016 25.745 27.740 0.035 0.000 1.848 290 C HN 2.114 nan 8.230 nan 0.000 0.572 291 G N 1.614 110.574 108.800 0.266 0.000 2.691 291 G HA2 0.555 4.513 3.960 -0.003 0.000 0.298 291 G HA3 0.555 4.513 3.960 -0.003 0.000 0.298 291 G C -0.457 174.532 174.900 0.148 0.000 1.471 291 G CA 0.267 45.474 45.100 0.177 0.000 0.912 291 G HN 0.904 nan 8.290 nan 0.000 0.553 292 T N 1.352 115.945 114.554 0.065 0.000 2.822 292 T HA 0.070 4.418 4.350 -0.003 0.000 0.288 292 T C 1.694 176.371 174.700 -0.038 0.000 0.991 292 T CA 0.203 62.325 62.100 0.035 0.000 1.176 292 T CB -0.120 68.783 68.868 0.059 0.000 0.951 292 T HN 0.381 nan 8.240 nan 0.000 0.526 293 L N 3.856 125.008 121.223 -0.119 0.000 2.492 293 L HA 0.081 4.419 4.340 -0.003 0.000 0.223 293 L C 2.409 179.187 176.870 -0.152 0.000 1.132 293 L CA 0.170 54.892 54.840 -0.196 0.000 0.850 293 L CB -0.249 41.585 42.059 -0.375 0.000 0.966 293 L HN 0.611 nan 8.230 nan 0.000 0.454 294 D N 0.466 120.778 120.400 -0.147 0.000 2.239 294 D HA -0.225 4.414 4.640 -0.003 0.000 0.202 294 D C 1.286 177.332 176.300 -0.424 0.000 0.993 294 D CA 1.811 55.627 54.000 -0.306 0.000 0.874 294 D CB 0.088 40.610 40.800 -0.464 0.000 0.922 294 D HN 0.431 nan 8.370 nan 0.000 0.464 295 Y N -0.679 119.623 120.300 0.003 0.000 2.481 295 Y HA 0.294 4.842 4.550 -0.003 0.000 0.247 295 Y C 0.758 176.730 175.900 0.120 0.000 1.151 295 Y CA -0.404 57.731 58.100 0.057 0.000 1.238 295 Y CB 0.481 38.928 38.460 -0.021 0.000 1.179 295 Y HN -0.209 nan 8.280 nan 0.000 0.524 296 L N 4.144 125.423 121.223 0.093 0.000 2.397 296 L HA 0.258 4.596 4.340 -0.003 0.000 0.271 296 L C -2.177 174.520 176.870 -0.288 0.000 1.148 296 L CA -1.865 52.925 54.840 -0.085 0.000 0.825 296 L CB 0.881 42.825 42.059 -0.192 0.000 1.117 296 L HN -0.125 nan 8.230 nan 0.000 0.456 297 P HA 0.255 nan 4.420 nan 0.000 0.282 297 P C -2.428 174.196 177.300 -1.127 0.000 1.259 297 P CA -1.948 60.165 63.100 -1.645 0.000 0.826 297 P CB 0.811 31.800 31.700 -1.185 0.000 1.064 298 P HA -0.258 nan 4.420 nan 0.000 0.217 298 P C 1.697 178.624 177.300 -0.621 0.000 1.162 298 P CA 1.992 64.527 63.100 -0.942 0.000 0.901 298 P CB -0.164 30.807 31.700 -1.216 0.000 0.793 299 E N -0.351 119.524 120.200 -0.542 0.000 2.038 299 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 299 E C 2.041 178.496 176.600 -0.242 0.000 1.000 299 E CA 1.455 57.683 56.400 -0.287 0.000 0.803 299 E CB -1.426 28.170 29.700 -0.174 0.000 0.750 299 E HN 0.237 nan 8.360 nan 0.000 0.448 300 M N 0.398 119.807 119.600 -0.318 0.000 2.082 300 M HA -0.151 4.327 4.480 -0.003 0.000 0.258 300 M C 2.672 178.843 176.300 -0.215 0.000 1.069 300 M CA 1.568 56.688 55.300 -0.300 0.000 1.102 300 M CB -0.326 32.063 32.600 -0.352 0.000 1.336 300 M HN 0.119 nan 8.290 nan 0.000 0.404 301 I N -0.203 120.183 120.570 -0.306 0.000 2.439 301 I HA -0.239 3.929 4.170 -0.003 0.000 0.251 301 I C 1.725 177.728 176.117 -0.190 0.000 1.139 301 I CA 1.301 62.425 61.300 -0.292 0.000 1.438 301 I CB 0.023 37.697 38.000 -0.544 0.000 1.085 301 I HN 0.302 nan 8.210 nan 0.000 0.427 302 E N 0.661 120.739 120.200 -0.203 0.000 2.511 302 E HA 0.061 4.409 4.350 -0.003 0.000 0.196 302 E C 0.718 177.331 176.600 0.022 0.000 1.066 302 E CA 0.445 56.817 56.400 -0.046 0.000 0.871 302 E CB 0.040 29.699 29.700 -0.067 0.000 0.863 302 E HN 0.563 nan 8.360 nan 0.000 0.520 303 G N 2.129 110.928 108.800 -0.000 0.000 2.462 303 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.283 303 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.283 303 G C -0.194 174.722 174.900 0.028 0.000 1.043 303 G CA 0.378 45.495 45.100 0.028 0.000 1.300 303 G HN 0.106 nan 8.290 nan 0.000 0.518 304 R N -0.301 120.218 120.500 0.031 0.000 3.145 304 R HA 0.678 5.017 4.340 -0.003 0.000 0.253 304 R C -0.046 176.293 176.300 0.066 0.000 1.289 304 R CA -1.339 54.781 56.100 0.033 0.000 1.030 304 R CB 0.530 30.833 30.300 0.005 0.000 1.387 304 R HN 0.341 nan 8.270 nan 0.000 0.466 305 M N 3.199 122.818 119.600 0.032 0.000 2.220 305 M HA 0.096 4.574 4.480 -0.003 0.000 0.343 305 M C -0.846 175.477 176.300 0.039 0.000 1.470 305 M CA 0.375 55.681 55.300 0.009 0.000 1.161 305 M CB 0.067 32.661 32.600 -0.010 0.000 1.737 305 M HN 0.397 nan 8.290 nan 0.000 0.464 306 H N 3.756 122.802 119.070 -0.040 0.000 2.609 306 H HA 0.546 5.100 4.556 -0.003 0.000 0.344 306 H C -1.559 173.749 175.328 -0.035 0.000 1.040 306 H CA -0.929 55.090 56.048 -0.048 0.000 1.216 306 H CB 1.013 30.741 29.762 -0.057 0.000 1.529 306 H HN 0.715 nan 8.280 nan 0.000 0.519 307 D N 2.777 123.172 120.400 -0.008 0.000 2.535 307 D HA -0.024 4.614 4.640 -0.003 0.000 0.240 307 D C 1.036 177.330 176.300 -0.010 0.000 1.200 307 D CA -0.426 53.539 54.000 -0.058 0.000 1.088 307 D CB 0.106 40.869 40.800 -0.062 0.000 1.197 307 D HN 0.613 nan 8.370 nan 0.000 0.620 308 E N -0.312 119.821 120.200 -0.111 0.000 2.489 308 E HA -0.006 4.342 4.350 -0.003 0.000 0.193 308 E C 1.053 177.533 176.600 -0.200 0.000 1.057 308 E CA 0.083 56.313 56.400 -0.284 0.000 0.866 308 E CB 0.013 29.312 29.700 -0.667 0.000 0.916 308 E HN 0.212 nan 8.360 nan 0.000 0.500 309 K N 1.276 121.648 120.400 -0.047 0.000 2.365 309 K HA -0.023 4.295 4.320 -0.003 0.000 0.199 309 K C 2.280 178.940 176.600 0.100 0.000 1.045 309 K CA 0.974 57.282 56.287 0.035 0.000 0.962 309 K CB -0.337 32.188 32.500 0.041 0.000 0.759 309 K HN 0.259 nan 8.250 nan 0.000 0.469 310 V N -0.018 119.950 119.914 0.090 0.000 2.282 310 V HA -0.262 3.856 4.120 -0.003 0.000 0.249 310 V C 1.592 177.806 176.094 0.201 0.000 1.057 310 V CA 2.060 64.425 62.300 0.108 0.000 1.032 310 V CB -0.584 31.285 31.823 0.078 0.000 0.645 310 V HN 0.070 nan 8.190 nan 0.000 0.447 311 D N 0.226 120.753 120.400 0.212 0.000 2.263 311 D HA -0.069 4.569 4.640 -0.003 0.000 0.208 311 D C 1.992 178.419 176.300 0.212 0.000 0.971 311 D CA 1.380 55.524 54.000 0.240 0.000 0.867 311 D CB -0.127 40.886 40.800 0.355 0.000 0.929 311 D HN 0.477 nan 8.370 nan 0.000 0.492 312 L N 0.044 121.400 121.223 0.221 0.000 2.179 312 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 312 L C 2.245 179.218 176.870 0.172 0.000 1.096 312 L CA 0.647 55.593 54.840 0.177 0.000 0.779 312 L CB -0.204 41.955 42.059 0.168 0.000 0.922 312 L HN 0.210 nan 8.230 nan 0.000 0.443 313 W N 0.222 121.542 121.300 0.034 0.000 2.355 313 W HA -0.204 4.453 4.660 -0.004 0.000 0.309 313 W C 2.281 178.807 176.519 0.012 0.000 1.206 313 W CA 1.697 59.049 57.345 0.012 0.000 1.284 313 W CB -0.400 29.051 29.460 -0.016 0.000 1.145 313 W HN 0.124 nan 8.180 nan 0.000 0.502 314 S N 1.655 117.510 115.700 0.259 0.000 2.365 314 S HA -0.269 4.199 4.470 -0.003 0.000 0.225 314 S C 1.754 176.349 174.600 -0.009 0.000 1.039 314 S CA 1.818 60.104 58.200 0.144 0.000 1.033 314 S CB -1.053 62.240 63.200 0.155 0.000 0.887 314 S HN 0.259 nan 8.310 nan 0.000 0.447 315 L N 1.964 123.187 121.223 0.001 0.000 2.127 315 L HA -0.026 4.313 4.340 -0.003 0.000 0.211 315 L C 2.199 179.007 176.870 -0.103 0.000 1.089 315 L CA 1.855 56.676 54.840 -0.031 0.000 0.757 315 L CB -1.313 40.761 42.059 0.024 0.000 0.899 315 L HN 0.321 nan 8.230 nan 0.000 0.434 316 G N -1.455 107.246 108.800 -0.165 0.000 2.404 316 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.215 316 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.215 316 G C 1.507 176.195 174.900 -0.353 0.000 1.174 316 G CA 0.982 45.918 45.100 -0.273 0.000 0.780 316 G HN 0.304 nan 8.290 nan 0.000 0.537 317 V N 1.280 120.945 119.914 -0.415 0.000 2.233 317 V HA -0.146 3.972 4.120 -0.003 0.000 0.247 317 V C 2.831 178.772 176.094 -0.255 0.000 1.050 317 V CA 1.240 63.308 62.300 -0.386 0.000 1.010 317 V CB -0.670 30.994 31.823 -0.265 0.000 0.637 317 V HN 0.191 nan 8.190 nan 0.000 0.444 318 L N -0.060 121.035 121.223 -0.213 0.000 2.034 318 L HA -0.316 4.022 4.340 -0.003 0.000 0.217 318 L C 2.718 179.159 176.870 -0.716 0.000 1.077 318 L CA 2.722 57.276 54.840 -0.477 0.000 0.769 318 L CB -1.697 40.103 42.059 -0.432 0.000 0.890 318 L HN 0.675 nan 8.230 nan 0.000 0.435 319 C N -1.340 117.751 119.300 -0.347 0.000 2.425 319 C HA -0.235 4.223 4.460 -0.003 0.000 0.277 319 C C 2.904 177.848 174.990 -0.077 0.000 1.280 319 C CA 0.605 59.543 59.018 -0.133 0.000 1.744 319 C CB -0.947 26.773 27.740 -0.033 0.000 1.989 319 C HN 0.602 nan 8.230 nan 0.000 0.491 320 Y N 1.485 121.617 120.300 -0.279 0.000 2.263 320 Y HA -0.040 4.508 4.550 -0.003 0.000 0.292 320 Y C 2.402 178.189 175.900 -0.187 0.000 1.130 320 Y CA 2.266 60.216 58.100 -0.250 0.000 1.179 320 Y CB -0.614 37.582 38.460 -0.439 0.000 0.998 320 Y HN 0.493 nan 8.280 nan 0.000 0.532 321 E N -0.665 119.523 120.200 -0.020 0.000 2.106 321 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 321 E C 1.825 178.405 176.600 -0.034 0.000 0.984 321 E CA 1.138 57.513 56.400 -0.042 0.000 0.806 321 E CB -0.273 29.369 29.700 -0.096 0.000 0.750 321 E HN 0.425 nan 8.360 nan 0.000 0.458 322 F N 0.772 120.679 119.950 -0.072 0.000 2.171 322 F HA -0.138 4.387 4.527 -0.004 0.000 0.300 322 F C 2.110 177.863 175.800 -0.078 0.000 1.090 322 F CA 0.917 58.848 58.000 -0.114 0.000 1.293 322 F CB -0.596 38.517 39.000 0.187 0.000 1.013 322 F HN 0.098 nan 8.300 nan 0.000 0.486 323 L N -1.407 119.913 121.223 0.163 0.000 2.162 323 L HA -0.064 4.274 4.340 -0.003 0.000 0.205 323 L C 2.030 178.982 176.870 0.138 0.000 1.086 323 L CA 0.493 55.425 54.840 0.152 0.000 0.778 323 L CB -0.310 41.819 42.059 0.117 0.000 0.928 323 L HN -0.104 nan 8.230 nan 0.000 0.446 324 V N -1.341 118.539 119.914 -0.057 0.000 3.085 324 V HA 0.288 4.406 4.120 -0.003 0.000 0.245 324 V C 1.612 177.713 176.094 0.011 0.000 1.114 324 V CA 1.018 63.304 62.300 -0.024 0.000 1.108 324 V CB 0.333 31.862 31.823 -0.489 0.000 0.798 324 V HN 0.591 nan 8.190 nan 0.000 0.471 325 G N 1.234 110.003 108.800 -0.052 0.000 2.213 325 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.226 325 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.226 325 G C 0.183 175.046 174.900 -0.062 0.000 0.992 325 G CA 0.220 45.275 45.100 -0.076 0.000 0.632 325 G HN 0.664 nan 8.290 nan 0.000 0.511 326 K N 0.161 120.552 120.400 -0.016 0.000 2.444 326 K HA 0.769 5.087 4.320 -0.003 0.000 0.252 326 K C -3.257 173.358 176.600 0.025 0.000 0.993 326 K CA -2.349 53.932 56.287 -0.010 0.000 0.847 326 K CB 3.113 35.610 32.500 -0.005 0.000 1.340 326 K HN 0.047 nan 8.250 nan 0.000 0.446 327 P HA 0.135 nan 4.420 nan 0.000 0.277 327 P C -2.084 174.998 177.300 -0.364 0.000 1.240 327 P CA -1.645 61.328 63.100 -0.211 0.000 0.798 327 P CB 0.734 32.203 31.700 -0.386 0.000 0.979 328 P HA -0.041 nan 4.420 nan 0.000 0.230 328 P C 0.451 177.150 177.300 -1.001 0.000 1.158 328 P CA 1.245 63.455 63.100 -1.482 0.000 0.769 328 P CB -0.130 30.047 31.700 -2.538 0.000 0.807 329 F N -0.418 119.305 119.950 -0.378 0.000 2.661 329 F HA 0.298 4.823 4.527 -0.003 0.000 0.306 329 F C 1.126 176.818 175.800 -0.181 0.000 1.094 329 F CA -1.271 56.589 58.000 -0.233 0.000 1.254 329 F CB -0.478 38.405 39.000 -0.196 0.000 1.040 329 F HN -0.132 nan 8.300 nan 0.000 0.562 330 E N 1.474 121.631 120.200 -0.072 0.000 2.481 330 E HA 0.328 4.676 4.350 -0.003 0.000 0.263 330 E C -0.008 176.583 176.600 -0.015 0.000 0.992 330 E CA 0.232 56.602 56.400 -0.051 0.000 0.938 330 E CB 0.625 30.288 29.700 -0.061 0.000 0.933 330 E HN 0.317 nan 8.360 nan 0.000 0.453 331 A N 3.769 126.585 122.820 -0.006 0.000 2.525 331 A HA 0.384 4.702 4.320 -0.003 0.000 0.291 331 A C -0.167 177.425 177.584 0.015 0.000 1.268 331 A CA -0.668 51.374 52.037 0.009 0.000 0.712 331 A CB 1.192 20.201 19.000 0.016 0.000 1.320 331 A HN 0.738 nan 8.150 nan 0.000 0.456 332 N N -0.302 118.412 118.700 0.024 0.000 2.220 332 N HA 0.123 4.861 4.740 -0.003 0.000 0.195 332 N C -0.376 175.161 175.510 0.046 0.000 1.123 332 N CA 1.180 54.248 53.050 0.031 0.000 0.874 332 N CB 0.998 39.501 38.487 0.026 0.000 0.995 332 N HN 0.838 nan 8.380 nan 0.000 0.498 333 T N -3.454 111.133 114.554 0.055 0.000 2.916 333 T HA 0.221 4.570 4.350 -0.003 0.000 0.305 333 T C 0.585 175.358 174.700 0.122 0.000 1.119 333 T CA -0.738 61.416 62.100 0.089 0.000 1.008 333 T CB 1.704 70.619 68.868 0.080 0.000 1.129 333 T HN 0.016 nan 8.240 nan 0.000 0.480 334 Y N 1.765 122.084 120.300 0.031 0.000 2.193 334 Y HA -0.234 4.315 4.550 -0.003 0.000 0.285 334 Y C 2.465 178.408 175.900 0.072 0.000 1.166 334 Y CA 1.914 60.043 58.100 0.048 0.000 1.181 334 Y CB -0.089 38.397 38.460 0.042 0.000 0.976 334 Y HN 0.723 nan 8.280 nan 0.000 0.520 335 Q N -0.261 119.698 119.800 0.265 0.000 2.096 335 Q HA -0.056 4.283 4.340 -0.003 0.000 0.197 335 Q C 2.533 178.601 176.000 0.112 0.000 0.964 335 Q CA 2.037 57.948 55.803 0.180 0.000 0.838 335 Q CB -0.465 28.335 28.738 0.103 0.000 0.906 335 Q HN 0.660 nan 8.270 nan 0.000 0.444 336 E N 0.348 120.597 120.200 0.082 0.000 2.072 336 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 336 E C 2.049 178.679 176.600 0.049 0.000 0.982 336 E CA 1.666 58.101 56.400 0.058 0.000 0.803 336 E CB -1.364 28.362 29.700 0.043 0.000 0.755 336 E HN 0.470 nan 8.360 nan 0.000 0.453 337 T N -0.412 114.154 114.554 0.020 0.000 2.720 337 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 337 T C 1.852 176.511 174.700 -0.069 0.000 1.037 337 T CA 1.292 63.372 62.100 -0.033 0.000 1.144 337 T CB -0.563 68.248 68.868 -0.096 0.000 0.864 337 T HN 0.575 nan 8.240 nan 0.000 0.444 338 Y N 2.137 122.331 120.300 -0.177 0.000 2.128 338 Y HA -0.198 4.350 4.550 -0.004 0.000 0.284 338 Y C 2.421 178.244 175.900 -0.128 0.000 1.154 338 Y CA 1.442 59.430 58.100 -0.187 0.000 1.149 338 Y CB -0.086 38.299 38.460 -0.126 0.000 0.976 338 Y HN 0.062 nan 8.280 nan 0.000 0.505 339 K N -0.058 120.483 120.400 0.234 0.000 1.991 339 K HA -0.227 4.091 4.320 -0.003 0.000 0.212 339 K C 2.216 178.831 176.600 0.026 0.000 1.049 339 K CA 1.860 58.231 56.287 0.140 0.000 0.932 339 K CB -0.312 32.245 32.500 0.094 0.000 0.717 339 K HN 0.311 nan 8.250 nan 0.000 0.441 340 R N 0.664 121.173 120.500 0.015 0.000 2.113 340 R HA -0.150 4.188 4.340 -0.003 0.000 0.244 340 R C 2.398 178.648 176.300 -0.084 0.000 1.142 340 R CA 1.590 57.711 56.100 0.035 0.000 0.953 340 R CB -0.470 29.896 30.300 0.109 0.000 0.860 340 R HN 0.265 nan 8.270 nan 0.000 0.438 341 I N -0.250 120.119 120.570 -0.335 0.000 2.252 341 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 341 I C 2.436 178.275 176.117 -0.462 0.000 1.102 341 I CA 1.031 61.892 61.300 -0.732 0.000 1.385 341 I CB -0.221 37.368 38.000 -0.686 0.000 1.064 341 I HN 0.140 nan 8.210 nan 0.000 0.414 342 S N 0.338 115.841 115.700 -0.327 0.000 2.423 342 S HA -0.065 4.403 4.470 -0.003 0.000 0.231 342 S C 1.799 176.405 174.600 0.010 0.000 1.014 342 S CA 1.172 59.248 58.200 -0.207 0.000 0.965 342 S CB -0.099 63.032 63.200 -0.115 0.000 0.785 342 S HN 0.376 nan 8.310 nan 0.000 0.495 343 R N -0.140 120.367 120.500 0.012 0.000 2.397 343 R HA 0.283 4.622 4.340 -0.003 0.000 0.241 343 R C 0.144 176.509 176.300 0.109 0.000 0.914 343 R CA 0.101 56.243 56.100 0.070 0.000 1.071 343 R CB 0.622 30.946 30.300 0.040 0.000 1.116 343 R HN 0.139 nan 8.270 nan 0.000 0.524 344 V N 2.475 122.471 119.914 0.137 0.000 5.616 344 V HA -0.255 3.863 4.120 -0.003 0.000 0.301 344 V C -0.482 175.784 176.094 0.287 0.000 0.564 344 V CA 1.320 63.827 62.300 0.344 0.000 0.653 344 V CB -1.863 30.175 31.823 0.359 0.000 0.372 344 V HN 0.442 nan 8.190 nan 0.000 1.029 345 E N 1.475 121.849 120.200 0.290 0.000 2.044 345 E HA 0.586 4.935 4.350 -0.003 0.000 0.282 345 E C -0.262 176.395 176.600 0.095 0.000 1.031 345 E CA -0.299 56.154 56.400 0.087 0.000 0.824 345 E CB 0.758 30.493 29.700 0.059 0.000 1.076 345 E HN 0.649 nan 8.360 nan 0.000 0.395 346 F N -0.301 119.541 119.950 -0.182 0.000 2.601 346 F HA 0.660 5.185 4.527 -0.003 0.000 0.309 346 F C -0.736 174.792 175.800 -0.452 0.000 1.089 346 F CA -1.038 56.679 58.000 -0.471 0.000 0.940 346 F CB 1.444 39.900 39.000 -0.907 0.000 1.273 346 F HN 0.124 nan 8.300 nan 0.000 0.450 347 T N -0.610 113.833 114.554 -0.185 0.000 2.903 347 T HA 0.715 5.063 4.350 -0.003 0.000 0.299 347 T C -1.360 173.243 174.700 -0.161 0.000 1.093 347 T CA -0.693 61.291 62.100 -0.194 0.000 1.002 347 T CB 1.617 70.428 68.868 -0.096 0.000 1.127 347 T HN 0.538 nan 8.240 nan 0.000 0.488 348 F N 2.056 122.052 119.950 0.076 0.000 2.415 348 F HA 0.523 5.049 4.527 -0.003 0.000 0.348 348 F C -1.941 173.749 175.800 -0.182 0.000 1.119 348 F CA -2.094 55.877 58.000 -0.047 0.000 1.069 348 F CB 1.189 40.139 39.000 -0.083 0.000 1.124 348 F HN 0.403 nan 8.300 nan 0.000 0.472 349 P HA 0.063 nan 4.420 nan 0.000 0.270 349 P C 0.217 177.300 177.300 -0.361 0.000 1.223 349 P CA -0.169 62.755 63.100 -0.293 0.000 0.785 349 P CB 0.815 32.202 31.700 -0.522 0.000 0.923 350 D N 0.478 120.758 120.400 -0.199 0.000 2.116 350 D HA -0.179 4.459 4.640 -0.003 0.000 0.193 350 D C 1.544 177.771 176.300 -0.122 0.000 0.998 350 D CA 1.531 55.469 54.000 -0.103 0.000 0.836 350 D CB -0.634 40.166 40.800 0.001 0.000 0.951 350 D HN 0.579 nan 8.370 nan 0.000 0.449 351 F N 0.177 120.125 119.950 -0.004 0.000 2.641 351 F HA 0.073 4.598 4.527 -0.003 0.000 0.298 351 F C 0.667 176.451 175.800 -0.027 0.000 1.146 351 F CA -0.163 57.831 58.000 -0.011 0.000 1.464 351 F CB -0.540 38.455 39.000 -0.008 0.000 1.101 351 F HN -0.336 nan 8.300 nan 0.000 0.585 352 V N 3.292 122.951 119.914 -0.426 0.000 2.439 352 V HA 0.074 4.192 4.120 -0.003 0.000 0.271 352 V C 0.985 176.960 176.094 -0.199 0.000 1.040 352 V CA -0.127 62.010 62.300 -0.272 0.000 1.002 352 V CB 0.167 31.744 31.823 -0.410 0.000 1.000 352 V HN 0.520 nan 8.190 nan 0.000 0.477 353 T N 1.670 116.169 114.554 -0.092 0.000 2.766 353 T HA 0.118 4.466 4.350 -0.003 0.000 0.295 353 T C 1.058 175.620 174.700 -0.230 0.000 1.024 353 T CA -0.025 62.029 62.100 -0.076 0.000 1.018 353 T CB 0.997 69.918 68.868 0.088 0.000 1.002 353 T HN 0.611 nan 8.240 nan 0.000 0.532 354 E N 0.942 121.055 120.200 -0.144 0.000 2.072 354 E HA 0.052 4.400 4.350 -0.003 0.000 0.191 354 E C 2.297 178.763 176.600 -0.223 0.000 0.985 354 E CA 1.846 58.140 56.400 -0.177 0.000 0.801 354 E CB -1.111 28.546 29.700 -0.070 0.000 0.750 354 E HN 0.871 nan 8.360 nan 0.000 0.452 355 G N 0.141 108.844 108.800 -0.161 0.000 2.422 355 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.218 355 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.218 355 G C 1.653 176.113 174.900 -0.733 0.000 1.140 355 G CA 0.959 45.976 45.100 -0.138 0.000 0.775 355 G HN 0.434 nan 8.290 nan 0.000 0.545 356 A N 1.353 123.479 122.820 -1.156 0.000 1.845 356 A HA -0.021 4.297 4.320 -0.003 0.000 0.215 356 A C 2.425 179.524 177.584 -0.808 0.000 1.195 356 A CA 1.626 52.863 52.037 -1.333 0.000 0.616 356 A CB -0.499 17.953 19.000 -0.913 0.000 0.832 356 A HN 0.315 nan 8.150 nan 0.000 0.443 357 R N -0.449 119.577 120.500 -0.789 0.000 2.113 357 R HA -0.244 4.094 4.340 -0.003 0.000 0.244 357 R C 2.002 178.060 176.300 -0.402 0.000 1.142 357 R CA 1.939 57.459 56.100 -0.967 0.000 0.953 357 R CB -0.758 28.935 30.300 -1.012 0.000 0.860 357 R HN 0.725 nan 8.270 nan 0.000 0.438 358 D N 0.537 120.760 120.400 -0.295 0.000 2.087 358 D HA -0.183 4.455 4.640 -0.003 0.000 0.192 358 D C 1.844 178.092 176.300 -0.086 0.000 0.993 358 D CA 1.145 55.093 54.000 -0.087 0.000 0.828 358 D CB -0.031 40.800 40.800 0.052 0.000 0.968 358 D HN 0.077 nan 8.370 nan 0.000 0.448 359 L N 0.195 121.243 121.223 -0.291 0.000 2.141 359 L HA 0.006 4.344 4.340 -0.003 0.000 0.209 359 L C 1.924 178.668 176.870 -0.211 0.000 1.094 359 L CA 1.428 56.038 54.840 -0.382 0.000 0.763 359 L CB -0.450 41.155 42.059 -0.756 0.000 0.908 359 L HN 0.250 nan 8.230 nan 0.000 0.437 360 I N -1.098 119.347 120.570 -0.210 0.000 2.286 360 I HA -0.225 3.944 4.170 -0.003 0.000 0.245 360 I C 2.370 178.464 176.117 -0.039 0.000 1.104 360 I CA 1.186 62.403 61.300 -0.138 0.000 1.397 360 I CB -0.426 37.550 38.000 -0.041 0.000 1.072 360 I HN 0.185 nan 8.210 nan 0.000 0.417 361 S N 0.516 116.296 115.700 0.133 0.000 2.382 361 S HA -0.163 4.306 4.470 -0.003 0.000 0.228 361 S C 2.042 176.743 174.600 0.168 0.000 1.027 361 S CA 1.320 59.692 58.200 0.286 0.000 0.991 361 S CB -0.240 63.136 63.200 0.294 0.000 0.823 361 S HN 0.365 nan 8.310 nan 0.000 0.469 362 R N 0.383 120.938 120.500 0.091 0.000 2.148 362 R HA 0.156 4.495 4.340 -0.003 0.000 0.223 362 R C 1.939 178.288 176.300 0.082 0.000 1.088 362 R CA 0.675 56.831 56.100 0.094 0.000 0.985 362 R CB -0.207 30.150 30.300 0.096 0.000 0.880 362 R HN 0.337 nan 8.270 nan 0.000 0.451 363 L N -0.044 121.194 121.223 0.024 0.000 2.209 363 L HA 0.009 4.347 4.340 -0.003 0.000 0.207 363 L C 1.060 177.938 176.870 0.013 0.000 1.094 363 L CA 0.639 55.480 54.840 0.002 0.000 0.790 363 L CB 0.174 42.183 42.059 -0.083 0.000 0.932 363 L HN 0.124 nan 8.230 nan 0.000 0.447 364 L N 0.810 122.020 121.223 -0.023 0.000 3.064 364 L HA 0.158 4.496 4.340 -0.003 0.000 0.233 364 L C -0.105 176.960 176.870 0.325 0.000 1.333 364 L CA -0.195 54.608 54.840 -0.061 0.000 1.140 364 L CB -0.123 41.747 42.059 -0.314 0.000 1.519 364 L HN -0.016 nan 8.230 nan 0.000 0.493 365 K N -0.204 120.406 120.400 0.349 0.000 2.234 365 K HA 0.083 4.401 4.320 -0.003 0.000 0.282 365 K C 1.018 177.844 176.600 0.377 0.000 1.039 365 K CA -0.363 56.122 56.287 0.329 0.000 0.928 365 K CB 1.162 33.796 32.500 0.223 0.000 1.039 365 K HN 0.151 nan 8.250 nan 0.000 0.470 366 H N 2.319 121.522 119.070 0.221 0.000 2.457 366 H HA -0.126 4.429 4.556 -0.003 0.000 0.297 366 H C -0.158 175.186 175.328 0.026 0.000 1.092 366 H CA 1.191 57.293 56.048 0.089 0.000 1.309 366 H CB 0.558 30.341 29.762 0.036 0.000 1.382 366 H HN 0.522 nan 8.280 nan 0.000 0.535 367 N N 0.758 119.599 118.700 0.235 0.000 2.439 367 N HA 0.035 4.773 4.740 -0.003 0.000 0.249 367 N C -2.049 173.526 175.510 0.109 0.000 1.003 367 N CA -1.694 51.451 53.050 0.158 0.000 0.942 367 N CB 1.649 40.212 38.487 0.127 0.000 1.115 367 N HN 0.009 nan 8.380 nan 0.000 0.505 368 P HA -0.117 nan 4.420 nan 0.000 0.217 368 P C 0.947 178.291 177.300 0.072 0.000 1.148 368 P CA 1.248 64.383 63.100 0.059 0.000 0.834 368 P CB 0.309 32.023 31.700 0.024 0.000 0.783 369 S N -0.820 114.919 115.700 0.065 0.000 2.423 369 S HA -0.140 4.328 4.470 -0.003 0.000 0.231 369 S C 1.683 176.325 174.600 0.069 0.000 1.014 369 S CA 1.055 59.289 58.200 0.058 0.000 0.965 369 S CB -0.656 62.572 63.200 0.047 0.000 0.785 369 S HN 0.373 nan 8.310 nan 0.000 0.495 370 Q N 0.325 120.176 119.800 0.085 0.000 2.425 370 Q HA 0.174 4.512 4.340 -0.003 0.000 0.204 370 Q C 0.153 176.215 176.000 0.102 0.000 0.933 370 Q CA 0.109 55.966 55.803 0.090 0.000 0.939 370 Q CB 0.207 29.003 28.738 0.097 0.000 1.044 370 Q HN 0.349 nan 8.270 nan 0.000 0.513 371 R N 1.873 122.440 120.500 0.112 0.000 2.401 371 R HA 0.129 4.467 4.340 -0.003 0.000 0.299 371 R C -2.330 174.033 176.300 0.106 0.000 1.064 371 R CA -1.657 54.516 56.100 0.121 0.000 1.000 371 R CB 0.012 30.397 30.300 0.142 0.000 0.973 371 R HN -0.022 nan 8.270 nan 0.000 0.438 372 P HA -0.111 nan 4.420 nan 0.000 0.270 372 P C -0.189 177.175 177.300 0.106 0.000 1.221 372 P CA 0.371 63.533 63.100 0.105 0.000 0.788 372 P CB 0.545 32.314 31.700 0.115 0.000 0.904 373 M N 1.413 121.073 119.600 0.101 0.000 2.250 373 M HA 0.106 4.584 4.480 -0.003 0.000 0.344 373 M C 1.729 178.099 176.300 0.118 0.000 1.150 373 M CA -0.163 55.201 55.300 0.107 0.000 1.147 373 M CB 0.138 32.794 32.600 0.092 0.000 1.498 373 M HN 0.342 nan 8.290 nan 0.000 0.461 374 L N 1.229 122.532 121.223 0.134 0.000 2.051 374 L HA -0.285 4.053 4.340 -0.003 0.000 0.214 374 L C 2.471 179.409 176.870 0.113 0.000 1.076 374 L CA 1.716 56.632 54.840 0.127 0.000 0.758 374 L CB -0.563 41.575 42.059 0.130 0.000 0.890 374 L HN 0.729 nan 8.230 nan 0.000 0.433 375 R N 0.033 120.597 120.500 0.106 0.000 2.103 375 R HA -0.219 4.119 4.340 -0.003 0.000 0.242 375 R C 2.154 178.514 176.300 0.100 0.000 1.142 375 R CA 1.786 57.943 56.100 0.095 0.000 0.960 375 R CB -0.096 30.254 30.300 0.084 0.000 0.858 375 R HN 0.426 nan 8.270 nan 0.000 0.439 376 E N -0.831 119.432 120.200 0.106 0.000 2.150 376 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 376 E C 1.847 178.541 176.600 0.156 0.000 0.985 376 E CA 1.225 57.696 56.400 0.117 0.000 0.814 376 E CB 0.176 29.945 29.700 0.114 0.000 0.752 376 E HN 0.154 nan 8.360 nan 0.000 0.466 377 V N 1.200 121.204 119.914 0.149 0.000 2.358 377 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 377 V C 2.100 178.298 176.094 0.174 0.000 1.047 377 V CA 1.049 63.447 62.300 0.164 0.000 1.035 377 V CB -0.311 31.587 31.823 0.125 0.000 0.658 377 V HN 0.283 nan 8.190 nan 0.000 0.452 378 L N 0.064 121.369 121.223 0.136 0.000 2.046 378 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 378 L C 2.393 179.336 176.870 0.121 0.000 1.077 378 L CA 1.883 56.793 54.840 0.117 0.000 0.747 378 L CB -1.433 40.682 42.059 0.093 0.000 0.896 378 L HN 0.455 nan 8.230 nan 0.000 0.432 379 E N -1.925 118.349 120.200 0.124 0.000 2.371 379 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 379 E C 0.685 177.358 176.600 0.122 0.000 1.012 379 E CA -0.219 56.240 56.400 0.099 0.000 0.860 379 E CB 0.019 29.763 29.700 0.074 0.000 0.811 379 E HN 0.365 nan 8.360 nan 0.000 0.502 380 H N 1.935 121.060 119.070 0.093 0.000 3.064 380 H HA -0.041 4.514 4.556 -0.003 0.000 0.329 380 H C -1.595 173.807 175.328 0.123 0.000 1.020 380 H CA -0.839 55.279 56.048 0.117 0.000 1.402 380 H CB 1.130 30.985 29.762 0.156 0.000 1.379 380 H HN -0.018 nan 8.280 nan 0.000 0.594 381 P HA -0.131 nan 4.420 nan 0.000 0.226 381 P C 1.467 178.908 177.300 0.235 0.000 1.153 381 P CA 0.980 64.123 63.100 0.071 0.000 0.777 381 P CB -0.117 31.560 31.700 -0.038 0.000 0.794 382 W N 0.393 121.893 121.300 0.334 0.000 2.640 382 W HA 0.025 4.683 4.660 -0.003 0.000 0.268 382 W C 1.786 178.385 176.519 0.134 0.000 1.263 382 W CA 0.342 57.816 57.345 0.214 0.000 1.344 382 W CB -0.270 29.316 29.460 0.211 0.000 1.093 382 W HN -0.319 nan 8.180 nan 0.000 0.603 383 I N 1.241 121.989 120.570 0.296 0.000 2.072 383 I HA -0.296 3.872 4.170 -0.003 0.000 0.235 383 I C 2.697 178.754 176.117 -0.100 0.000 1.058 383 I CA 2.469 63.789 61.300 0.034 0.000 1.320 383 I CB -1.825 36.277 38.000 0.169 0.000 1.047 383 I HN 0.127 nan 8.210 nan 0.000 0.397 384 T N -0.194 114.360 114.554 -0.000 0.000 2.881 384 T HA -0.062 4.286 4.350 -0.003 0.000 0.270 384 T C 1.938 176.591 174.700 -0.078 0.000 1.068 384 T CA 1.118 63.201 62.100 -0.029 0.000 1.131 384 T CB -0.591 68.283 68.868 0.010 0.000 0.871 384 T HN 0.307 nan 8.240 nan 0.000 0.479 385 A N 2.097 124.856 122.820 -0.102 0.000 2.019 385 A HA -0.033 4.285 4.320 -0.003 0.000 0.219 385 A C 2.332 179.796 177.584 -0.200 0.000 1.164 385 A CA 1.357 53.316 52.037 -0.129 0.000 0.644 385 A CB -0.345 18.585 19.000 -0.118 0.000 0.805 385 A HN 0.589 nan 8.150 nan 0.000 0.449 386 N N -1.518 117.000 118.700 -0.304 0.000 2.239 386 N HA 0.037 4.775 4.740 -0.003 0.000 0.208 386 N C 0.169 175.507 175.510 -0.286 0.000 1.200 386 N CA 0.250 53.081 53.050 -0.365 0.000 0.895 386 N CB 0.453 38.536 38.487 -0.673 0.000 1.085 386 N HN 0.226 nan 8.380 nan 0.000 0.500 387 S N 1.396 116.960 115.700 -0.227 0.000 3.455 387 S HA 0.157 4.625 4.470 -0.003 0.000 0.288 387 S C 1.228 175.750 174.600 -0.131 0.000 1.231 387 S CA -0.253 57.848 58.200 -0.164 0.000 1.031 387 S CB -0.289 62.851 63.200 -0.099 0.000 1.570 387 S HN 0.094 nan 8.310 nan 0.000 0.519 388 S N 4.048 119.657 115.700 -0.151 0.000 2.434 388 S HA -0.204 4.264 4.470 -0.003 0.000 0.240 388 S C 1.677 176.221 174.600 -0.095 0.000 1.052 388 S CA 1.796 59.922 58.200 -0.125 0.000 1.198 388 S CB -0.488 62.625 63.200 -0.145 0.000 1.124 388 S HN 0.784 nan 8.310 nan 0.000 0.426 389 K N 1.232 121.573 120.400 -0.097 0.000 2.345 389 K HA 0.195 4.513 4.320 -0.003 0.000 0.247 389 K C 0.678 177.253 176.600 -0.042 0.000 0.935 389 K CA 1.773 58.022 56.287 -0.064 0.000 1.019 389 K CB -0.933 31.531 32.500 -0.060 0.000 1.182 389 K HN 0.677 nan 8.250 nan 0.000 0.677 390 H N 0.000 119.058 119.070 -0.021 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