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 2dwb_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR XXTLCGTLDY LPPEXIEGRX HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPXLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 175.932 176.300 -0.613 0.000 0.893 126 R CA 0.000 55.795 56.100 -0.509 0.000 0.921 126 R CB 0.000 29.825 30.300 -0.792 0.000 0.687 127 Q N 3.357 122.875 119.800 -0.469 0.000 2.344 127 Q HA 0.117 4.457 4.340 0.000 0.000 0.253 127 Q C -0.732 175.019 176.000 -0.415 0.000 1.050 127 Q CA 0.083 55.675 55.803 -0.351 0.000 0.912 127 Q CB 0.688 29.289 28.738 -0.228 0.000 1.258 127 Q HN 0.329 nan 8.270 nan 0.000 0.443 128 W N 1.492 122.664 121.300 -0.213 0.000 2.086 128 W HA 0.488 5.148 4.660 0.000 0.000 0.355 128 W C 0.246 176.307 176.519 -0.763 0.000 1.313 128 W CA -0.387 56.722 57.345 -0.392 0.000 1.358 128 W CB 0.760 30.104 29.460 -0.194 0.000 1.166 128 W HN 0.558 nan 8.180 nan 0.000 0.630 129 A N 0.655 123.037 122.820 -0.730 0.000 2.594 129 A HA 0.278 4.598 4.320 0.000 0.000 0.296 129 A C -0.018 177.165 177.584 -0.668 0.000 1.061 129 A CA -0.777 50.748 52.037 -0.854 0.000 0.689 129 A CB 0.871 19.657 19.000 -0.357 0.000 1.280 129 A HN 0.808 nan 8.150 nan 0.000 0.406 130 L N 0.756 121.724 121.223 -0.424 0.000 2.089 130 L HA -0.231 4.109 4.340 0.000 0.000 0.213 130 L C 2.592 179.460 176.870 -0.005 0.000 1.079 130 L CA 2.620 57.416 54.840 -0.072 0.000 0.758 130 L CB -0.124 41.883 42.059 -0.087 0.000 0.891 130 L HN 1.069 nan 8.230 nan 0.000 0.433 131 E N -1.297 118.850 120.200 -0.088 0.000 2.401 131 E HA -0.233 4.117 4.350 0.000 0.000 0.199 131 E C 0.984 177.508 176.600 -0.128 0.000 1.023 131 E CA 1.136 57.489 56.400 -0.079 0.000 0.859 131 E CB -0.227 29.421 29.700 -0.085 0.000 0.780 131 E HN 0.524 nan 8.360 nan 0.000 0.523 132 D N -0.155 120.105 120.400 -0.233 0.000 2.355 132 D HA 0.060 4.700 4.640 0.000 0.000 0.218 132 D C -0.380 175.516 176.300 -0.673 0.000 1.004 132 D CA 0.547 54.271 54.000 -0.461 0.000 0.880 132 D CB 0.113 40.546 40.800 -0.611 0.000 0.911 132 D HN 0.151 nan 8.370 nan 0.000 0.528 133 F N 0.574 120.499 119.950 -0.041 0.000 2.563 133 F HA 0.341 4.868 4.527 0.000 0.000 0.316 133 F C 0.428 176.213 175.800 -0.025 0.000 1.076 133 F CA -1.049 56.936 58.000 -0.025 0.000 0.921 133 F CB 1.666 40.654 39.000 -0.021 0.000 1.209 133 F HN -0.414 nan 8.300 nan 0.000 0.462 134 E N 2.827 123.139 120.200 0.187 0.000 2.113 134 E HA 0.458 4.808 4.350 0.000 0.000 0.273 134 E C -0.845 175.811 176.600 0.093 0.000 0.924 134 E CA -0.439 56.017 56.400 0.095 0.000 0.764 134 E CB 1.897 31.632 29.700 0.058 0.000 1.104 134 E HN 0.428 nan 8.360 nan 0.000 0.406 135 I N 2.343 122.941 120.570 0.046 0.000 2.472 135 I HA 0.276 4.446 4.170 0.000 0.000 0.290 135 I C 0.967 177.096 176.117 0.021 0.000 1.016 135 I CA -0.170 61.136 61.300 0.010 0.000 1.348 135 I CB 1.283 39.220 38.000 -0.105 0.000 1.417 135 I HN 0.583 nan 8.210 nan 0.000 0.521 136 G N 5.099 113.932 108.800 0.054 0.000 3.019 136 G HA2 0.426 4.387 3.960 0.000 0.000 0.152 136 G HA3 0.426 4.387 3.960 0.000 0.000 0.152 136 G C -0.348 174.627 174.900 0.124 0.000 1.320 136 G CA -0.776 44.359 45.100 0.057 0.000 1.013 136 G HN 0.690 nan 8.290 nan 0.000 0.593 137 R N -0.010 120.544 120.500 0.091 0.000 2.641 137 R HA 0.414 4.754 4.340 0.000 0.000 0.269 137 R C -2.763 173.613 176.300 0.127 0.000 1.074 137 R CA -1.013 55.153 56.100 0.109 0.000 1.133 137 R CB 0.134 30.465 30.300 0.053 0.000 1.029 137 R HN 0.085 nan 8.270 nan 0.000 0.488 138 P HA 0.049 nan 4.420 nan 0.000 0.276 138 P C -0.190 177.046 177.300 -0.106 0.000 1.235 138 P CA -0.077 62.941 63.100 -0.137 0.000 0.772 138 P CB 0.708 32.331 31.700 -0.127 0.000 0.871 139 L N 1.517 122.648 121.223 -0.153 0.000 2.463 139 L HA 0.395 4.735 4.340 0.000 0.000 0.219 139 L C 1.165 177.996 176.870 -0.064 0.000 1.088 139 L CA 0.420 55.225 54.840 -0.058 0.000 0.849 139 L CB -0.074 41.977 42.059 -0.012 0.000 1.012 139 L HN 0.544 nan 8.230 nan 0.000 0.468 140 G N -0.254 108.467 108.800 -0.130 0.000 2.523 140 G HA2 0.325 4.285 3.960 0.000 0.000 0.291 140 G HA3 0.325 4.285 3.960 0.000 0.000 0.291 140 G C -1.662 173.158 174.900 -0.133 0.000 1.450 140 G CA -0.760 44.279 45.100 -0.101 0.000 0.790 140 G HN -0.150 nan 8.290 nan 0.000 0.496 141 K N 0.678 121.020 120.400 -0.097 0.000 2.316 141 K HA 0.550 4.871 4.320 0.000 0.000 0.267 141 K C 0.696 177.242 176.600 -0.090 0.000 1.025 141 K CA -0.393 55.842 56.287 -0.086 0.000 0.896 141 K CB 1.918 34.381 32.500 -0.062 0.000 1.124 141 K HN 0.640 nan 8.250 nan 0.000 0.451 142 G N 1.540 110.290 108.800 -0.083 0.000 2.508 142 G HA2 0.003 3.963 3.960 0.000 0.000 0.278 142 G HA3 0.003 3.963 3.960 0.000 0.000 0.278 142 G C 0.513 175.324 174.900 -0.148 0.000 1.389 142 G CA -0.518 44.526 45.100 -0.093 0.000 1.050 142 G HN 0.681 nan 8.290 nan 0.000 0.522 143 K N -1.582 118.652 120.400 -0.277 0.000 2.361 143 K HA 0.195 4.515 4.320 0.000 0.000 0.196 143 K C 0.033 176.195 176.600 -0.730 0.000 1.039 143 K CA 0.694 56.649 56.287 -0.553 0.000 1.001 143 K CB 0.216 32.241 32.500 -0.792 0.000 0.795 143 K HN 0.289 nan 8.250 nan 0.000 0.495 144 F N 0.927 120.903 119.950 0.043 0.000 2.815 144 F HA 0.429 4.956 4.527 0.000 0.000 0.335 144 F C 0.504 176.412 175.800 0.181 0.000 1.179 144 F CA -0.451 57.604 58.000 0.092 0.000 1.204 144 F CB 1.698 40.728 39.000 0.051 0.000 1.050 144 F HN 0.232 nan 8.300 nan 0.000 0.510 145 G N 0.134 109.078 108.800 0.240 0.000 2.369 145 G HA2 0.042 4.002 3.960 0.000 0.000 0.295 145 G HA3 0.042 4.002 3.960 0.000 0.000 0.295 145 G C -1.589 173.359 174.900 0.079 0.000 1.298 145 G CA -1.164 44.090 45.100 0.257 0.000 0.940 145 G HN -0.064 nan 8.290 nan 0.000 0.536 146 N N -1.338 117.388 118.700 0.043 0.000 2.485 146 N HA 0.676 5.416 4.740 0.000 0.000 0.280 146 N C -0.496 174.842 175.510 -0.287 0.000 1.205 146 N CA -0.409 52.532 53.050 -0.181 0.000 0.959 146 N CB 1.992 40.260 38.487 -0.364 0.000 1.206 146 N HN 0.469 nan 8.380 nan 0.000 0.545 147 V N 1.513 121.192 119.914 -0.391 0.000 2.435 147 V HA 0.409 4.529 4.120 0.000 0.000 0.290 147 V C -1.043 174.772 176.094 -0.466 0.000 1.030 147 V CA -0.509 61.632 62.300 -0.265 0.000 0.881 147 V CB 0.314 32.063 31.823 -0.123 0.000 0.983 147 V HN 0.485 nan 8.190 nan 0.000 0.445 148 Y N 2.979 123.270 120.300 -0.015 0.000 2.485 148 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 148 Y C 0.021 175.884 175.900 -0.062 0.000 0.998 148 Y CA -1.036 57.050 58.100 -0.024 0.000 1.059 148 Y CB 1.623 40.077 38.460 -0.009 0.000 1.234 148 Y HN 0.400 nan 8.280 nan 0.000 0.461 149 L N 2.777 124.031 121.223 0.051 0.000 2.397 149 L HA 0.754 5.094 4.340 0.000 0.000 0.271 149 L C -0.474 176.377 176.870 -0.031 0.000 1.148 149 L CA 0.165 54.931 54.840 -0.122 0.000 0.825 149 L CB 0.528 42.456 42.059 -0.219 0.000 1.117 149 L HN 0.887 nan 8.230 nan 0.000 0.456 150 A N 6.144 128.930 122.820 -0.058 0.000 2.606 150 A HA 0.706 5.026 4.320 0.000 0.000 0.293 150 A C -1.169 176.463 177.584 0.079 0.000 1.082 150 A CA -0.780 51.273 52.037 0.026 0.000 0.685 150 A CB 1.608 20.612 19.000 0.007 0.000 1.284 150 A HN 0.786 nan 8.150 nan 0.000 0.408 151 R N 1.011 121.605 120.500 0.156 0.000 2.561 151 R HA 0.411 4.751 4.340 0.000 0.000 0.297 151 R C -1.037 175.419 176.300 0.260 0.000 0.969 151 R CA -0.466 55.739 56.100 0.174 0.000 0.879 151 R CB 1.457 31.807 30.300 0.082 0.000 1.178 151 R HN 0.760 nan 8.270 nan 0.000 0.445 152 E N 3.867 124.223 120.200 0.260 0.000 2.257 152 E HA 0.026 4.376 4.350 0.000 0.000 0.278 152 E C -0.015 176.586 176.600 0.002 0.000 1.049 152 E CA 0.217 56.644 56.400 0.044 0.000 0.876 152 E CB 1.068 30.805 29.700 0.062 0.000 1.035 152 E HN 0.595 nan 8.360 nan 0.000 0.419 153 K N 3.076 123.426 120.400 -0.084 0.000 2.074 153 K HA -0.224 4.096 4.320 0.000 0.000 0.209 153 K C 1.868 178.453 176.600 -0.025 0.000 1.048 153 K CA 1.534 57.793 56.287 -0.046 0.000 0.926 153 K CB 0.130 32.583 32.500 -0.077 0.000 0.713 153 K HN 0.547 nan 8.250 nan 0.000 0.444 154 Q N 0.034 119.815 119.800 -0.032 0.000 2.049 154 Q HA -0.096 4.245 4.340 0.000 0.000 0.198 154 Q C 2.260 178.271 176.000 0.019 0.000 0.971 154 Q CA 1.864 57.659 55.803 -0.014 0.000 0.833 154 Q CB 0.067 28.789 28.738 -0.027 0.000 0.896 154 Q HN 0.387 nan 8.270 nan 0.000 0.434 155 S N -0.646 115.087 115.700 0.055 0.000 2.503 155 S HA 0.113 4.583 4.470 0.000 0.000 0.217 155 S C 0.546 175.215 174.600 0.114 0.000 0.999 155 S CA 0.086 58.341 58.200 0.091 0.000 0.914 155 S CB 0.291 63.569 63.200 0.129 0.000 0.782 155 S HN 0.267 nan 8.310 nan 0.000 0.520 156 K N -0.387 120.077 120.400 0.106 0.000 3.423 156 K HA -0.157 4.163 4.320 0.000 0.000 0.306 156 K C -0.521 176.149 176.600 0.116 0.000 1.331 156 K CA 0.477 56.816 56.287 0.086 0.000 0.905 156 K CB -2.302 30.229 32.500 0.051 0.000 1.332 156 K HN 0.500 nan 8.250 nan 0.000 0.473 157 F N 1.989 121.955 119.950 0.027 0.000 2.538 157 F HA 0.147 4.674 4.527 0.000 0.000 0.371 157 F C 0.717 176.552 175.800 0.058 0.000 1.087 157 F CA -0.393 57.626 58.000 0.031 0.000 1.250 157 F CB 0.452 39.453 39.000 0.002 0.000 1.110 157 F HN -0.087 nan 8.300 nan 0.000 0.570 158 I N 7.584 127.964 120.570 -0.317 0.000 2.385 158 I HA 0.355 4.525 4.170 0.000 0.000 0.294 158 I C -0.251 175.852 176.117 -0.023 0.000 0.988 158 I CA -0.413 60.816 61.300 -0.119 0.000 1.265 158 I CB 0.873 38.803 38.000 -0.117 0.000 1.388 158 I HN 0.610 nan 8.210 nan 0.000 0.480 159 L N 3.939 125.232 121.223 0.117 0.000 2.816 159 L HA 0.974 5.315 4.340 0.000 0.000 0.262 159 L C -0.785 176.150 176.870 0.108 0.000 1.106 159 L CA -0.944 54.057 54.840 0.268 0.000 0.973 159 L CB 1.222 43.553 42.059 0.453 0.000 1.570 159 L HN 0.449 nan 8.230 nan 0.000 0.379 160 A N 0.363 123.273 122.820 0.150 0.000 2.355 160 A HA 0.888 5.208 4.320 0.000 0.000 0.324 160 A C -1.453 176.136 177.584 0.008 0.000 1.117 160 A CA -0.406 51.671 52.037 0.066 0.000 0.785 160 A CB 1.357 20.427 19.000 0.117 0.000 1.254 160 A HN 0.617 nan 8.150 nan 0.000 0.453 161 L N 1.677 122.903 121.223 0.005 0.000 2.345 161 L HA 0.400 4.740 4.340 0.000 0.000 0.274 161 L C 0.149 177.047 176.870 0.048 0.000 0.999 161 L CA -0.126 54.704 54.840 -0.016 0.000 0.849 161 L CB 1.292 43.336 42.059 -0.026 0.000 1.220 161 L HN 0.757 nan 8.230 nan 0.000 0.422 162 K N 3.375 123.769 120.400 -0.010 0.000 2.310 162 K HA 0.454 4.774 4.320 0.000 0.000 0.290 162 K C -1.075 175.474 176.600 -0.085 0.000 1.077 162 K CA -0.356 55.913 56.287 -0.030 0.000 0.922 162 K CB 0.627 33.108 32.500 -0.031 0.000 1.057 162 K HN 0.365 nan 8.250 nan 0.000 0.479 163 V N 6.912 126.776 119.914 -0.084 0.000 2.333 163 V HA 0.278 4.399 4.120 0.000 0.000 0.274 163 V C -0.605 175.314 176.094 -0.292 0.000 1.028 163 V CA -0.842 61.285 62.300 -0.288 0.000 0.851 163 V CB 0.705 32.421 31.823 -0.178 0.000 1.000 163 V HN 0.603 nan 8.190 nan 0.000 0.456 164 L N 5.394 126.402 121.223 -0.359 0.000 2.322 164 L HA 0.570 4.910 4.340 0.000 0.000 0.281 164 L C -0.419 176.277 176.870 -0.291 0.000 1.014 164 L CA -0.142 54.596 54.840 -0.170 0.000 0.815 164 L CB 1.227 43.253 42.059 -0.054 0.000 1.247 164 L HN 0.360 nan 8.230 nan 0.000 0.421 165 F N 2.479 122.405 119.950 -0.039 0.000 2.444 165 F HA 0.233 4.761 4.527 0.000 0.000 0.360 165 F C 1.600 177.340 175.800 -0.100 0.000 1.106 165 F CA -0.118 57.849 58.000 -0.055 0.000 1.170 165 F CB 0.704 39.706 39.000 0.003 0.000 1.113 165 F HN 0.529 nan 8.300 nan 0.000 0.521 166 K N 2.549 122.964 120.400 0.025 0.000 2.127 166 K HA -0.278 4.043 4.320 0.000 0.000 0.208 166 K C 2.200 178.784 176.600 -0.027 0.000 1.047 166 K CA 1.447 57.708 56.287 -0.044 0.000 0.927 166 K CB -0.229 32.245 32.500 -0.045 0.000 0.716 166 K HN 0.791 nan 8.250 nan 0.000 0.450 167 A N 1.581 124.432 122.820 0.050 0.000 1.852 167 A HA -0.313 4.007 4.320 0.000 0.000 0.217 167 A C 2.152 179.722 177.584 -0.024 0.000 1.215 167 A CA 2.031 54.080 52.037 0.021 0.000 0.641 167 A CB -0.805 18.219 19.000 0.040 0.000 0.838 167 A HN 0.239 nan 8.150 nan 0.000 0.450 168 Q N -0.225 119.577 119.800 0.003 0.000 2.096 168 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 168 Q C 2.032 177.837 176.000 -0.324 0.000 0.982 168 Q CA 1.459 57.240 55.803 -0.036 0.000 0.850 168 Q CB -0.568 28.291 28.738 0.201 0.000 0.901 168 Q HN 0.701 nan 8.270 nan 0.000 0.422 169 L N 0.185 121.134 121.223 -0.458 0.000 2.127 169 L HA -0.244 4.097 4.340 0.000 0.000 0.211 169 L C 1.996 178.668 176.870 -0.330 0.000 1.089 169 L CA 1.398 55.876 54.840 -0.603 0.000 0.757 169 L CB -0.300 41.504 42.059 -0.425 0.000 0.899 169 L HN 0.354 nan 8.230 nan 0.000 0.434 170 E N -0.472 119.611 120.200 -0.195 0.000 2.060 170 E HA -0.119 4.231 4.350 0.000 0.000 0.189 170 E C 1.981 178.527 176.600 -0.089 0.000 0.974 170 E CA 0.368 56.698 56.400 -0.117 0.000 0.808 170 E CB 0.073 29.727 29.700 -0.078 0.000 0.768 170 E HN 0.262 nan 8.360 nan 0.000 0.453 171 K N 0.553 120.908 120.400 -0.075 0.000 2.362 171 K HA -0.115 4.206 4.320 0.000 0.000 0.202 171 K C 1.571 178.158 176.600 -0.021 0.000 1.045 171 K CA 1.084 57.350 56.287 -0.034 0.000 0.936 171 K CB -0.012 32.483 32.500 -0.008 0.000 0.747 171 K HN 0.104 nan 8.250 nan 0.000 0.467 172 A N -0.134 122.652 122.820 -0.056 0.000 2.382 172 A HA 0.342 4.662 4.320 0.000 0.000 0.228 172 A C 1.113 178.683 177.584 -0.024 0.000 1.217 172 A CA 0.549 52.580 52.037 -0.010 0.000 0.923 172 A CB 0.279 19.301 19.000 0.036 0.000 0.979 172 A HN 0.246 nan 8.150 nan 0.000 0.515 173 G N 0.267 109.032 108.800 -0.059 0.000 2.371 173 G HA2 -0.158 3.802 3.960 0.000 0.000 0.299 173 G HA3 -0.158 3.802 3.960 0.000 0.000 0.299 173 G C 0.616 175.551 174.900 0.058 0.000 1.014 173 G CA 0.795 45.880 45.100 -0.024 0.000 1.097 173 G HN 1.633 nan 8.290 nan 0.000 0.512 174 V N -2.116 117.775 119.914 -0.039 0.000 3.121 174 V HA 0.370 4.490 4.120 0.000 0.000 0.344 174 V C 1.777 177.766 176.094 -0.176 0.000 1.390 174 V CA 0.860 63.101 62.300 -0.098 0.000 1.177 174 V CB 0.550 32.252 31.823 -0.203 0.000 1.163 174 V HN 0.520 nan 8.190 nan 0.000 0.484 175 E N 2.113 122.280 120.200 -0.055 0.000 2.265 175 E HA -0.308 4.042 4.350 0.000 0.000 0.196 175 E C 1.854 178.418 176.600 -0.060 0.000 0.996 175 E CA 2.032 58.381 56.400 -0.084 0.000 0.832 175 E CB -0.774 28.893 29.700 -0.054 0.000 0.756 175 E HN 0.930 nan 8.360 nan 0.000 0.491 176 H N 0.449 119.455 119.070 -0.107 0.000 2.436 176 H HA 0.106 4.662 4.556 0.000 0.000 0.294 176 H C 1.703 176.974 175.328 -0.094 0.000 1.048 176 H CA 1.043 57.039 56.048 -0.086 0.000 1.353 176 H CB -0.305 29.411 29.762 -0.077 0.000 1.414 176 H HN 0.190 nan 8.280 nan 0.000 0.536 177 Q N 0.210 119.457 119.800 -0.922 0.000 2.020 177 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 177 Q C 2.484 178.293 176.000 -0.318 0.000 0.974 177 Q CA 1.083 56.489 55.803 -0.662 0.000 0.829 177 Q CB 0.023 28.318 28.738 -0.738 0.000 0.894 177 Q HN 0.289 nan 8.270 nan 0.000 0.433 178 L N 1.039 122.101 121.223 -0.269 0.000 2.187 178 L HA -0.187 4.153 4.340 0.000 0.000 0.213 178 L C 2.134 178.900 176.870 -0.173 0.000 1.100 178 L CA 1.744 56.475 54.840 -0.183 0.000 0.765 178 L CB -0.361 41.591 42.059 -0.177 0.000 0.904 178 L HN 0.049 nan 8.230 nan 0.000 0.437 179 R N -1.028 119.379 120.500 -0.155 0.000 2.100 179 R HA -0.071 4.269 4.340 0.000 0.000 0.220 179 R C 2.489 178.745 176.300 -0.075 0.000 1.091 179 R CA 0.875 56.903 56.100 -0.120 0.000 0.986 179 R CB -0.124 30.137 30.300 -0.066 0.000 0.888 179 R HN 0.271 nan 8.270 nan 0.000 0.444 180 R N 0.407 120.870 120.500 -0.062 0.000 2.115 180 R HA -0.131 4.209 4.340 0.000 0.000 0.230 180 R C 2.054 178.358 176.300 0.005 0.000 1.111 180 R CA 1.715 57.816 56.100 0.002 0.000 0.976 180 R CB 0.008 30.304 30.300 -0.006 0.000 0.870 180 R HN 0.321 nan 8.270 nan 0.000 0.445 181 E N -0.442 119.735 120.200 -0.038 0.000 2.047 181 E HA -0.147 4.203 4.350 0.000 0.000 0.191 181 E C 1.684 178.255 176.600 -0.049 0.000 0.987 181 E CA 1.413 57.811 56.400 -0.004 0.000 0.799 181 E CB 0.138 29.826 29.700 -0.019 0.000 0.752 181 E HN 0.137 nan 8.360 nan 0.000 0.449 182 V N 1.014 120.864 119.914 -0.106 0.000 2.358 182 V HA -0.206 3.914 4.120 0.000 0.000 0.246 182 V C 2.392 178.422 176.094 -0.107 0.000 1.047 182 V CA 2.134 64.346 62.300 -0.147 0.000 1.035 182 V CB -0.538 31.101 31.823 -0.306 0.000 0.658 182 V HN 0.289 nan 8.190 nan 0.000 0.452 183 E N 0.328 120.502 120.200 -0.044 0.000 2.072 183 E HA -0.139 4.211 4.350 0.000 0.000 0.191 183 E C 1.999 178.691 176.600 0.152 0.000 0.985 183 E CA 1.461 57.903 56.400 0.070 0.000 0.801 183 E CB -0.225 29.548 29.700 0.121 0.000 0.750 183 E HN 0.576 nan 8.360 nan 0.000 0.452 184 I N 0.109 120.727 120.570 0.079 0.000 2.193 184 I HA -0.214 3.956 4.170 0.000 0.000 0.240 184 I C 2.652 178.689 176.117 -0.134 0.000 1.084 184 I CA 1.226 62.554 61.300 0.047 0.000 1.365 184 I CB -0.319 37.691 38.000 0.018 0.000 1.064 184 I HN 0.236 nan 8.210 nan 0.000 0.410 185 Q N 0.840 120.464 119.800 -0.293 0.000 2.167 185 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 185 Q C 2.265 178.109 176.000 -0.260 0.000 0.970 185 Q CA 1.976 57.499 55.803 -0.467 0.000 0.855 185 Q CB 0.062 28.533 28.738 -0.446 0.000 0.911 185 Q HN 0.561 nan 8.270 nan 0.000 0.438 186 S N -1.368 114.199 115.700 -0.222 0.000 2.447 186 S HA -0.151 4.320 4.470 0.000 0.000 0.233 186 S C 0.996 175.429 174.600 -0.278 0.000 1.006 186 S CA 1.202 59.255 58.200 -0.244 0.000 0.957 186 S CB -0.337 62.687 63.200 -0.292 0.000 0.773 186 S HN 0.555 nan 8.310 nan 0.000 0.507 187 H N 0.104 119.173 119.070 -0.001 0.000 2.575 187 H HA 0.457 5.013 4.556 0.000 0.000 0.267 187 H C 0.109 175.483 175.328 0.078 0.000 0.966 187 H CA -0.319 55.755 56.048 0.043 0.000 1.165 187 H CB 0.169 29.959 29.762 0.048 0.000 1.433 187 H HN 0.283 nan 8.280 nan 0.000 0.544 188 L N 1.591 122.886 121.223 0.119 0.000 2.371 188 L HA 0.336 4.676 4.340 0.000 0.000 0.272 188 L C 0.172 177.129 176.870 0.145 0.000 1.124 188 L CA -0.322 54.651 54.840 0.222 0.000 0.816 188 L CB 0.814 42.931 42.059 0.096 0.000 1.129 188 L HN 0.129 nan 8.230 nan 0.000 0.448 189 R N 2.506 123.098 120.500 0.154 0.000 2.545 189 R HA 0.387 4.727 4.340 0.000 0.000 0.289 189 R C -1.503 174.649 176.300 -0.247 0.000 1.327 189 R CA -0.746 55.352 56.100 -0.004 0.000 1.040 189 R CB 1.429 31.774 30.300 0.075 0.000 1.176 189 R HN 0.666 nan 8.270 nan 0.000 0.518 190 H N 1.761 120.630 119.070 -0.335 0.000 3.038 190 H HA 0.289 4.845 4.556 0.000 0.000 0.362 190 H C -1.830 173.397 175.328 -0.169 0.000 1.167 190 H CA -1.155 54.660 56.048 -0.388 0.000 1.197 190 H CB 2.614 32.001 29.762 -0.624 0.000 1.840 190 H HN 0.139 nan 8.280 nan 0.000 0.540 191 P HA -0.031 nan 4.420 nan 0.000 0.237 191 P C -0.130 177.222 177.300 0.086 0.000 1.178 191 P CA 0.755 63.823 63.100 -0.053 0.000 0.766 191 P CB 0.528 32.153 31.700 -0.125 0.000 0.876 192 N N -0.153 118.734 118.700 0.311 0.000 2.234 192 N HA 0.238 4.978 4.740 0.000 0.000 0.227 192 N C 0.128 175.715 175.510 0.128 0.000 1.151 192 N CA 0.010 53.185 53.050 0.209 0.000 0.865 192 N CB 1.082 39.703 38.487 0.223 0.000 1.066 192 N HN 0.277 nan 8.380 nan 0.000 0.515 193 I N 1.314 121.965 120.570 0.135 0.000 2.466 193 I HA 0.197 4.367 4.170 0.000 0.000 0.289 193 I C -0.438 175.739 176.117 0.100 0.000 1.026 193 I CA -0.993 60.390 61.300 0.139 0.000 1.078 193 I CB 2.509 40.594 38.000 0.141 0.000 1.249 193 I HN -0.186 nan 8.210 nan 0.000 0.429 194 L N 6.394 127.690 121.223 0.121 0.000 2.490 194 L HA 0.156 4.496 4.340 0.000 0.000 0.274 194 L C 0.422 177.278 176.870 -0.023 0.000 1.201 194 L CA 0.403 55.275 54.840 0.052 0.000 0.869 194 L CB 0.244 42.349 42.059 0.076 0.000 1.123 194 L HN 0.520 nan 8.230 nan 0.000 0.484 195 R N 4.016 124.446 120.500 -0.118 0.000 2.441 195 R HA 0.496 4.836 4.340 0.000 0.000 0.284 195 R C -1.184 174.862 176.300 -0.425 0.000 1.070 195 R CA -0.086 55.854 56.100 -0.267 0.000 1.047 195 R CB 0.525 30.630 30.300 -0.325 0.000 1.016 195 R HN 0.756 nan 8.270 nan 0.000 0.477 196 L N 5.538 126.550 121.223 -0.351 0.000 2.316 196 L HA 0.302 4.642 4.340 0.000 0.000 0.280 196 L C -0.457 176.288 176.870 -0.208 0.000 1.006 196 L CA -0.474 54.204 54.840 -0.270 0.000 0.836 196 L CB 0.963 42.936 42.059 -0.144 0.000 1.221 196 L HN 0.881 nan 8.230 nan 0.000 0.418 197 Y N 4.017 124.340 120.300 0.039 0.000 2.286 197 Y HA 0.267 4.817 4.550 0.000 0.000 0.293 197 Y C 1.552 177.515 175.900 0.105 0.000 1.124 197 Y CA 0.522 58.651 58.100 0.048 0.000 1.178 197 Y CB 0.324 38.789 38.460 0.008 0.000 1.010 197 Y HN 0.663 nan 8.280 nan 0.000 0.536 198 G N -1.583 107.375 108.800 0.263 0.000 2.450 198 G HA2 0.402 4.362 3.960 0.000 0.000 0.273 198 G HA3 0.402 4.362 3.960 0.000 0.000 0.273 198 G C -2.050 173.073 174.900 0.373 0.000 1.221 198 G CA -0.158 45.142 45.100 0.333 0.000 0.900 198 G HN 0.134 nan 8.290 nan 0.000 0.483 199 Y N -1.606 118.839 120.300 0.242 0.000 2.810 199 Y HA 0.736 5.286 4.550 0.000 0.000 0.355 199 Y C -1.427 174.699 175.900 0.378 0.000 1.211 199 Y CA -1.533 56.669 58.100 0.170 0.000 1.112 199 Y CB 0.536 39.043 38.460 0.078 0.000 1.383 199 Y HN 1.792 nan 8.280 nan 0.000 0.458 200 F N -0.885 119.080 119.950 0.026 0.000 3.052 200 F HA 0.901 5.428 4.527 0.000 0.000 0.323 200 F C -1.240 174.708 175.800 0.248 0.000 1.178 200 F CA -0.535 57.400 58.000 -0.108 0.000 0.892 200 F CB 1.226 40.234 39.000 0.015 0.000 1.416 200 F HN 1.136 nan 8.300 nan 0.000 0.488 201 H N -1.715 117.686 119.070 0.552 0.000 2.888 201 H HA 0.737 5.293 4.556 0.000 0.000 0.267 201 H C -2.076 173.516 175.328 0.440 0.000 1.482 201 H CA -0.445 55.874 56.048 0.452 0.000 1.165 201 H CB 0.922 30.834 29.762 0.251 0.000 1.866 201 H HN 0.833 nan 8.280 nan 0.000 0.599 202 D N -1.522 119.266 120.400 0.647 0.000 3.158 202 D HA 0.476 5.116 4.640 0.000 0.000 0.314 202 D C 0.994 177.486 176.300 0.321 0.000 1.308 202 D CA -0.268 54.000 54.000 0.447 0.000 1.001 202 D CB 0.162 41.181 40.800 0.366 0.000 1.389 202 D HN 0.764 nan 8.370 nan 0.000 0.595 203 A N -0.976 121.975 122.820 0.217 0.000 2.019 203 A HA 0.012 4.332 4.320 0.000 0.000 0.219 203 A C 1.906 179.562 177.584 0.120 0.000 1.164 203 A CA 2.654 54.779 52.037 0.146 0.000 0.644 203 A CB -0.873 18.198 19.000 0.119 0.000 0.805 203 A HN 0.574 nan 8.150 nan 0.000 0.449 204 T N -2.826 111.812 114.554 0.141 0.000 3.056 204 T HA 0.298 4.648 4.350 0.000 0.000 0.243 204 T C 0.839 175.571 174.700 0.054 0.000 0.995 204 T CA 0.256 62.429 62.100 0.122 0.000 1.091 204 T CB 0.123 69.091 68.868 0.167 0.000 0.990 204 T HN 0.409 nan 8.240 nan 0.000 0.464 205 R N -0.114 120.375 120.500 -0.019 0.000 2.950 205 R HA 0.795 5.135 4.340 0.000 0.000 0.253 205 R C -1.494 174.667 176.300 -0.231 0.000 1.168 205 R CA -0.660 55.277 56.100 -0.272 0.000 1.014 205 R CB 1.991 31.868 30.300 -0.705 0.000 1.228 205 R HN 0.069 nan 8.270 nan 0.000 0.487 206 V N 1.014 120.686 119.914 -0.404 0.000 2.628 206 V HA 0.471 4.591 4.120 0.000 0.000 0.306 206 V C -1.373 174.395 176.094 -0.543 0.000 1.045 206 V CA -0.764 61.405 62.300 -0.219 0.000 0.905 206 V CB 1.563 33.325 31.823 -0.101 0.000 0.997 206 V HN 0.570 nan 8.190 nan 0.000 0.436 207 Y N 3.942 124.040 120.300 -0.336 0.000 2.326 207 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 207 Y C -0.412 175.249 175.900 -0.399 0.000 0.962 207 Y CA -0.734 57.029 58.100 -0.561 0.000 1.167 207 Y CB 1.648 39.319 38.460 -1.315 0.000 1.148 207 Y HN 0.391 nan 8.280 nan 0.000 0.463 208 L N 4.818 125.978 121.223 -0.104 0.000 2.292 208 L HA 0.431 4.771 4.340 0.000 0.000 0.284 208 L C -0.293 176.542 176.870 -0.058 0.000 1.065 208 L CA -0.380 54.444 54.840 -0.027 0.000 0.806 208 L CB 0.887 42.930 42.059 -0.026 0.000 1.175 208 L HN 0.546 nan 8.230 nan 0.000 0.431 209 I N 5.509 126.067 120.570 -0.020 0.000 2.287 209 I HA 0.277 4.447 4.170 0.000 0.000 0.290 209 I C -0.420 175.729 176.117 0.053 0.000 1.069 209 I CA -0.165 61.116 61.300 -0.032 0.000 1.237 209 I CB 0.202 38.161 38.000 -0.068 0.000 1.418 209 I HN 0.337 nan 8.210 nan 0.000 0.481 210 L N 5.177 126.426 121.223 0.044 0.000 2.334 210 L HA 0.467 4.807 4.340 0.000 0.000 0.270 210 L C 0.466 177.392 176.870 0.093 0.000 1.018 210 L CA -0.850 53.981 54.840 -0.014 0.000 0.811 210 L CB 1.531 43.593 42.059 0.006 0.000 1.271 210 L HN 0.545 nan 8.230 nan 0.000 0.443 211 E N 1.339 121.472 120.200 -0.111 0.000 2.376 211 E HA -0.011 4.339 4.350 0.000 0.000 0.266 211 E C -1.338 175.392 176.600 0.216 0.000 1.009 211 E CA -0.295 56.193 56.400 0.148 0.000 0.902 211 E CB 0.691 30.375 29.700 -0.028 0.000 0.972 211 E HN 0.476 nan 8.360 nan 0.000 0.439 212 Y N 3.315 123.705 120.300 0.149 0.000 2.335 212 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 212 Y C -0.758 175.171 175.900 0.048 0.000 1.094 212 Y CA -0.791 57.354 58.100 0.076 0.000 1.253 212 Y CB 0.878 39.375 38.460 0.063 0.000 1.203 212 Y HN 0.534 nan 8.280 nan 0.000 0.508 213 A N 8.556 131.257 122.820 -0.198 0.000 2.280 213 A HA 0.400 4.720 4.320 0.000 0.000 0.320 213 A C -2.145 175.093 177.584 -0.576 0.000 1.366 213 A CA -1.782 50.060 52.037 -0.325 0.000 0.938 213 A CB 0.355 19.295 19.000 -0.101 0.000 1.157 213 A HN 0.790 nan 8.150 nan 0.000 0.536 214 P HA -0.119 nan 4.420 nan 0.000 0.216 214 P C 0.653 177.861 177.300 -0.153 0.000 1.150 214 P CA 0.884 63.652 63.100 -0.554 0.000 0.837 214 P CB 0.181 31.643 31.700 -0.397 0.000 0.786 215 L N -1.372 119.775 121.223 -0.127 0.000 2.688 215 L HA 0.348 4.688 4.340 0.000 0.000 0.234 215 L C 1.372 178.230 176.870 -0.020 0.000 1.192 215 L CA 0.328 55.138 54.840 -0.051 0.000 0.984 215 L CB -1.260 40.769 42.059 -0.050 0.000 1.232 215 L HN 0.046 nan 8.230 nan 0.000 0.465 216 G N -0.155 108.642 108.800 -0.006 0.000 2.633 216 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 216 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 216 G C 0.212 175.122 174.900 0.016 0.000 1.310 216 G CA -0.021 45.094 45.100 0.026 0.000 0.914 216 G HN 0.466 nan 8.290 nan 0.000 0.569 217 T N -2.579 112.005 114.554 0.050 0.000 2.913 217 T HA 0.553 4.904 4.350 0.000 0.000 0.287 217 T C 1.514 176.256 174.700 0.070 0.000 1.008 217 T CA 0.194 62.330 62.100 0.060 0.000 1.067 217 T CB 1.729 70.668 68.868 0.117 0.000 0.996 217 T HN 1.229 nan 8.240 nan 0.000 0.513 218 V N 1.879 121.813 119.914 0.034 0.000 2.594 218 V HA -0.098 4.022 4.120 0.000 0.000 0.253 218 V C 2.021 178.226 176.094 0.185 0.000 1.069 218 V CA 1.708 64.028 62.300 0.035 0.000 1.082 218 V CB -1.440 30.341 31.823 -0.070 0.000 0.680 218 V HN 0.941 nan 8.190 nan 0.000 0.469 219 Y N 1.432 121.773 120.300 0.067 0.000 2.097 219 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 219 Y C 2.792 178.737 175.900 0.075 0.000 1.152 219 Y CA 2.438 60.582 58.100 0.073 0.000 1.136 219 Y CB -0.284 38.196 38.460 0.033 0.000 0.975 219 Y HN 0.071 nan 8.280 nan 0.000 0.498 220 R N 0.230 120.791 120.500 0.102 0.000 2.081 220 R HA -0.224 4.116 4.340 0.000 0.000 0.235 220 R C 2.313 178.610 176.300 -0.006 0.000 1.131 220 R CA 1.818 57.922 56.100 0.007 0.000 0.960 220 R CB -0.365 29.998 30.300 0.106 0.000 0.856 220 R HN 0.526 nan 8.270 nan 0.000 0.436 221 E N 0.392 120.639 120.200 0.078 0.000 2.160 221 E HA -0.185 4.165 4.350 0.000 0.000 0.195 221 E C 1.861 178.619 176.600 0.262 0.000 0.991 221 E CA 0.986 57.477 56.400 0.152 0.000 0.810 221 E CB -0.193 29.604 29.700 0.161 0.000 0.742 221 E HN 0.297 nan 8.360 nan 0.000 0.466 222 L N 0.345 121.659 121.223 0.152 0.000 2.156 222 L HA -0.101 4.240 4.340 0.000 0.000 0.208 222 L C 2.012 178.788 176.870 -0.157 0.000 1.095 222 L CA 1.585 56.356 54.840 -0.116 0.000 0.770 222 L CB -0.446 41.467 42.059 -0.242 0.000 0.914 222 L HN 0.360 nan 8.230 nan 0.000 0.439 223 Q N -0.444 119.239 119.800 -0.195 0.000 2.049 223 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 223 Q C 2.117 178.072 176.000 -0.075 0.000 0.971 223 Q CA 1.311 57.004 55.803 -0.183 0.000 0.833 223 Q CB 0.121 28.719 28.738 -0.233 0.000 0.896 223 Q HN 0.460 nan 8.270 nan 0.000 0.434 224 K N 0.497 120.880 120.400 -0.028 0.000 2.026 224 K HA -0.102 4.218 4.320 0.000 0.000 0.208 224 K C 1.916 178.529 176.600 0.022 0.000 1.048 224 K CA 1.046 57.337 56.287 0.006 0.000 0.929 224 K CB -0.035 32.480 32.500 0.025 0.000 0.713 224 K HN 0.189 nan 8.250 nan 0.000 0.439 225 L N 0.053 121.319 121.223 0.072 0.000 2.558 225 L HA 0.040 4.380 4.340 0.000 0.000 0.225 225 L C 1.100 177.986 176.870 0.028 0.000 1.128 225 L CA 0.049 54.942 54.840 0.089 0.000 0.868 225 L CB 0.080 42.279 42.059 0.234 0.000 1.006 225 L HN 0.194 nan 8.230 nan 0.000 0.454 226 S N -0.232 115.449 115.700 -0.031 0.000 1.539 226 S HA -0.232 4.238 4.470 0.000 0.000 0.239 226 S C 0.195 174.720 174.600 -0.125 0.000 0.755 226 S CA 2.189 60.345 58.200 -0.073 0.000 1.322 226 S CB -0.453 62.712 63.200 -0.058 0.000 1.628 226 S HN 0.684 nan 8.310 nan 0.000 0.515 227 K N -0.309 120.023 120.400 -0.112 0.000 2.587 227 K HA 0.623 4.943 4.320 0.000 0.000 0.276 227 K C -1.421 175.190 176.600 0.020 0.000 0.956 227 K CA -0.960 55.224 56.287 -0.171 0.000 0.857 227 K CB 0.756 33.211 32.500 -0.074 0.000 1.431 227 K HN 0.081 nan 8.250 nan 0.000 0.420 228 F N 1.405 121.374 119.950 0.031 0.000 2.378 228 F HA 0.252 4.779 4.527 0.000 0.000 0.325 228 F C 0.770 176.582 175.800 0.020 0.000 1.097 228 F CA -0.957 57.035 58.000 -0.012 0.000 1.079 228 F CB 0.533 39.493 39.000 -0.066 0.000 1.240 228 F HN 0.690 nan 8.300 nan 0.000 0.519 229 D N -0.473 120.037 120.400 0.183 0.000 2.398 229 D HA 0.099 4.739 4.640 0.000 0.000 0.247 229 D C 0.581 176.959 176.300 0.130 0.000 1.227 229 D CA -0.332 53.733 54.000 0.108 0.000 0.980 229 D CB 0.375 41.188 40.800 0.022 0.000 1.106 229 D HN 0.623 nan 8.370 nan 0.000 0.493 230 E N -0.758 119.515 120.200 0.123 0.000 2.153 230 E HA -0.215 4.135 4.350 0.000 0.000 0.194 230 E C 1.744 178.271 176.600 -0.121 0.000 0.988 230 E CA 0.990 57.462 56.400 0.120 0.000 0.811 230 E CB -0.079 29.702 29.700 0.135 0.000 0.746 230 E HN 0.411 nan 8.360 nan 0.000 0.466 231 Q N 0.647 120.363 119.800 -0.140 0.000 2.046 231 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 231 Q C 2.057 177.911 176.000 -0.244 0.000 0.975 231 Q CA 1.235 56.913 55.803 -0.207 0.000 0.836 231 Q CB -0.255 28.380 28.738 -0.172 0.000 0.896 231 Q HN 0.131 nan 8.270 nan 0.000 0.428 232 R N -0.282 120.060 120.500 -0.263 0.000 2.066 232 R HA -0.112 4.228 4.340 0.000 0.000 0.232 232 R C 1.992 178.026 176.300 -0.443 0.000 1.131 232 R CA 1.790 57.587 56.100 -0.504 0.000 0.955 232 R CB -0.299 29.639 30.300 -0.603 0.000 0.851 232 R HN 0.289 nan 8.270 nan 0.000 0.432 233 T N 0.767 115.294 114.554 -0.045 0.000 2.607 233 T HA -0.197 4.153 4.350 0.000 0.000 0.267 233 T C 1.821 176.685 174.700 0.274 0.000 1.049 233 T CA 1.719 64.003 62.100 0.308 0.000 1.162 233 T CB -0.422 68.770 68.868 0.540 0.000 0.863 233 T HN 0.468 nan 8.240 nan 0.000 0.424 234 A N 0.958 123.804 122.820 0.043 0.000 2.019 234 A HA -0.116 4.204 4.320 0.000 0.000 0.219 234 A C 2.521 180.091 177.584 -0.024 0.000 1.164 234 A CA 2.015 54.008 52.037 -0.072 0.000 0.644 234 A CB -1.086 17.605 19.000 -0.516 0.000 0.805 234 A HN 0.509 nan 8.150 nan 0.000 0.449 235 T N -1.267 113.226 114.554 -0.102 0.000 2.770 235 T HA -0.088 4.262 4.350 0.000 0.000 0.263 235 T C 1.738 176.476 174.700 0.064 0.000 1.039 235 T CA 1.462 63.507 62.100 -0.091 0.000 1.142 235 T CB -0.400 68.329 68.868 -0.230 0.000 0.868 235 T HN 0.501 nan 8.240 nan 0.000 0.435 236 Y N 1.298 121.617 120.300 0.031 0.000 2.181 236 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 236 Y C 2.392 178.400 175.900 0.180 0.000 1.146 236 Y CA -0.391 57.765 58.100 0.093 0.000 1.164 236 Y CB -0.800 37.723 38.460 0.105 0.000 0.982 236 Y HN 0.158 nan 8.280 nan 0.000 0.515 237 I N -0.551 120.252 120.570 0.388 0.000 2.226 237 I HA -0.273 3.898 4.170 0.000 0.000 0.245 237 I C 2.144 178.365 176.117 0.172 0.000 1.100 237 I CA 1.639 63.103 61.300 0.273 0.000 1.374 237 I CB -1.641 36.524 38.000 0.275 0.000 1.057 237 I HN 0.187 nan 8.210 nan 0.000 0.413 238 T N 0.811 115.452 114.554 0.145 0.000 2.708 238 T HA -0.185 4.165 4.350 0.000 0.000 0.266 238 T C 1.765 176.525 174.700 0.101 0.000 1.037 238 T CA 1.455 63.616 62.100 0.101 0.000 1.146 238 T CB -0.257 68.650 68.868 0.065 0.000 0.865 238 T HN 0.436 nan 8.240 nan 0.000 0.435 239 E N 0.777 121.049 120.200 0.120 0.000 2.110 239 E HA -0.061 4.289 4.350 0.000 0.000 0.193 239 E C 2.265 178.914 176.600 0.082 0.000 0.988 239 E CA 0.771 57.240 56.400 0.114 0.000 0.804 239 E CB -0.317 29.463 29.700 0.133 0.000 0.745 239 E HN 0.391 nan 8.360 nan 0.000 0.458 240 L N 0.693 121.966 121.223 0.084 0.000 1.994 240 L HA -0.196 4.144 4.340 0.000 0.000 0.208 240 L C 2.635 179.500 176.870 -0.009 0.000 1.071 240 L CA 1.148 56.005 54.840 0.027 0.000 0.745 240 L CB -0.466 41.622 42.059 0.049 0.000 0.892 240 L HN 0.146 nan 8.230 nan 0.000 0.431 241 A N 0.107 122.941 122.820 0.023 0.000 1.892 241 A HA -0.263 4.058 4.320 0.000 0.000 0.218 241 A C 2.033 179.611 177.584 -0.010 0.000 1.188 241 A CA 2.169 54.209 52.037 0.004 0.000 0.631 241 A CB -0.728 18.299 19.000 0.045 0.000 0.822 241 A HN 0.488 nan 8.150 nan 0.000 0.447 242 N N 0.352 119.069 118.700 0.028 0.000 2.069 242 N HA -0.145 4.595 4.740 0.000 0.000 0.191 242 N C 1.905 177.354 175.510 -0.101 0.000 1.031 242 N CA 1.725 54.806 53.050 0.051 0.000 0.852 242 N CB -0.630 37.949 38.487 0.154 0.000 1.018 242 N HN 0.495 nan 8.380 nan 0.000 0.423 243 A N 1.075 123.776 122.820 -0.199 0.000 1.930 243 A HA -0.015 4.305 4.320 0.000 0.000 0.217 243 A C 2.402 179.878 177.584 -0.180 0.000 1.175 243 A CA 0.838 52.640 52.037 -0.392 0.000 0.627 243 A CB -0.599 18.284 19.000 -0.196 0.000 0.815 243 A HN 0.206 nan 8.150 nan 0.000 0.443 244 L N -0.917 120.208 121.223 -0.163 0.000 2.109 244 L HA -0.103 4.237 4.340 0.000 0.000 0.207 244 L C 2.882 179.530 176.870 -0.370 0.000 1.086 244 L CA 1.225 55.894 54.840 -0.285 0.000 0.760 244 L CB -0.411 41.438 42.059 -0.350 0.000 0.910 244 L HN 0.507 nan 8.230 nan 0.000 0.437 245 S N -0.357 115.237 115.700 -0.178 0.000 2.359 245 S HA -0.296 4.174 4.470 0.000 0.000 0.224 245 S C 2.104 176.727 174.600 0.039 0.000 1.035 245 S CA 1.541 59.711 58.200 -0.051 0.000 1.018 245 S CB -0.404 62.818 63.200 0.035 0.000 0.876 245 S HN 0.493 nan 8.310 nan 0.000 0.448 246 Y N 1.248 121.505 120.300 -0.072 0.000 2.165 246 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 246 Y C 2.589 178.510 175.900 0.035 0.000 1.155 246 Y CA 1.721 59.819 58.100 -0.002 0.000 1.164 246 Y CB -0.875 37.553 38.460 -0.054 0.000 0.978 246 Y HN 0.414 nan 8.280 nan 0.000 0.513 247 C N -0.196 119.154 119.300 0.083 0.000 2.440 247 C HA -0.159 4.301 4.460 0.000 0.000 0.278 247 C C 2.402 177.483 174.990 0.152 0.000 1.295 247 C CA 1.452 60.532 59.018 0.104 0.000 1.738 247 C CB -1.514 26.369 27.740 0.239 0.000 1.987 247 C HN 0.640 nan 8.230 nan 0.000 0.492 248 H N 0.377 119.454 119.070 0.013 0.000 2.547 248 H HA -0.062 4.494 4.556 0.000 0.000 0.272 248 H C 2.365 177.686 175.328 -0.013 0.000 0.989 248 H CA 0.994 57.050 56.048 0.012 0.000 1.214 248 H CB 0.127 29.911 29.762 0.037 0.000 1.389 248 H HN 0.600 nan 8.280 nan 0.000 0.577 249 S N 1.073 116.810 115.700 0.062 0.000 2.428 249 S HA -0.070 4.400 4.470 0.000 0.000 0.230 249 S C 1.592 176.173 174.600 -0.031 0.000 1.014 249 S CA 0.653 58.855 58.200 0.004 0.000 0.957 249 S CB 0.022 63.195 63.200 -0.044 0.000 0.784 249 S HN 0.314 nan 8.310 nan 0.000 0.499 250 K N 0.557 120.915 120.400 -0.070 0.000 2.387 250 K HA 0.271 4.591 4.320 0.000 0.000 0.198 250 K C -0.250 176.367 176.600 0.030 0.000 1.022 250 K CA -0.314 55.947 56.287 -0.043 0.000 1.128 250 K CB 0.185 32.623 32.500 -0.103 0.000 0.853 250 K HN 0.079 nan 8.250 nan 0.000 0.523 251 R N 0.211 120.733 120.500 0.037 0.000 3.422 251 R HA -0.129 4.211 4.340 0.000 0.000 0.267 251 R C -0.933 175.365 176.300 -0.003 0.000 1.074 251 R CA 0.325 56.446 56.100 0.035 0.000 0.718 251 R CB -2.703 27.638 30.300 0.069 0.000 1.157 251 R HN -0.001 nan 8.270 nan 0.000 0.440 252 V N 2.103 122.015 119.914 -0.003 0.000 2.417 252 V HA 0.507 4.627 4.120 0.000 0.000 0.291 252 V C 0.881 177.043 176.094 0.113 0.000 1.024 252 V CA -0.623 61.641 62.300 -0.060 0.000 0.861 252 V CB 2.213 34.018 31.823 -0.031 0.000 0.985 252 V HN 0.157 nan 8.190 nan 0.000 0.436 253 I N 4.066 124.681 120.570 0.074 0.000 2.362 253 I HA 0.375 4.545 4.170 0.000 0.000 0.289 253 I C 1.238 177.453 176.117 0.164 0.000 0.994 253 I CA -0.606 60.779 61.300 0.142 0.000 1.158 253 I CB 1.290 39.349 38.000 0.099 0.000 1.315 253 I HN 0.703 nan 8.210 nan 0.000 0.451 254 H N 7.539 126.663 119.070 0.091 0.000 2.333 254 H HA -0.020 4.536 4.556 0.000 0.000 0.302 254 H C 0.971 176.280 175.328 -0.031 0.000 1.075 254 H CA 1.739 57.748 56.048 -0.065 0.000 1.348 254 H CB 0.448 30.071 29.762 -0.232 0.000 1.393 254 H HN 0.631 nan 8.280 nan 0.000 0.509 255 R N -0.444 120.152 120.500 0.161 0.000 4.010 255 R HA -0.199 4.141 4.340 0.000 0.000 0.409 255 R C -0.322 175.954 176.300 -0.039 0.000 1.120 255 R CA 1.214 57.341 56.100 0.045 0.000 1.244 255 R CB -1.617 28.702 30.300 0.032 0.000 1.799 255 R HN 0.310 nan 8.270 nan 0.000 0.559 256 D N 0.366 120.860 120.400 0.157 0.000 2.837 256 D HA 0.263 4.903 4.640 0.000 0.000 0.340 256 D C -0.326 175.963 176.300 -0.019 0.000 1.451 256 D CA -0.331 53.654 54.000 -0.024 0.000 0.798 256 D CB 0.296 41.046 40.800 -0.083 0.000 1.169 256 D HN 0.185 nan 8.370 nan 0.000 0.449 257 I N 2.485 122.992 120.570 -0.105 0.000 2.494 257 I HA 0.077 4.247 4.170 0.000 0.000 0.289 257 I C 0.448 176.338 176.117 -0.378 0.000 1.106 257 I CA 0.533 61.655 61.300 -0.297 0.000 1.369 257 I CB 0.009 37.872 38.000 -0.228 0.000 1.410 257 I HN 0.025 nan 8.210 nan 0.000 0.523 258 K N 5.431 125.544 120.400 -0.478 0.000 2.568 258 K HA 0.448 4.768 4.320 0.000 0.000 0.273 258 K C -2.905 173.468 176.600 -0.378 0.000 0.951 258 K CA -1.603 54.194 56.287 -0.816 0.000 0.854 258 K CB 1.454 33.161 32.500 -1.322 0.000 1.424 258 K HN -0.105 nan 8.250 nan 0.000 0.427 259 P HA -0.322 nan 4.420 nan 0.000 0.219 259 P C 0.698 178.030 177.300 0.052 0.000 1.158 259 P CA 1.894 65.052 63.100 0.097 0.000 0.895 259 P CB 0.043 31.936 31.700 0.321 0.000 0.792 260 E N -1.663 118.495 120.200 -0.069 0.000 2.515 260 E HA -0.103 4.247 4.350 0.000 0.000 0.201 260 E C 0.544 177.083 176.600 -0.102 0.000 1.071 260 E CA 0.815 57.140 56.400 -0.126 0.000 0.880 260 E CB -0.839 28.669 29.700 -0.321 0.000 0.828 260 E HN 0.314 nan 8.360 nan 0.000 0.540 261 N N 0.454 119.086 118.700 -0.114 0.000 2.187 261 N HA 0.209 4.949 4.740 0.000 0.000 0.212 261 N C -0.383 175.073 175.510 -0.090 0.000 1.152 261 N CA 0.039 53.034 53.050 -0.091 0.000 0.872 261 N CB 0.799 39.224 38.487 -0.104 0.000 1.025 261 N HN 0.153 nan 8.380 nan 0.000 0.514 262 L N 1.606 122.783 121.223 -0.077 0.000 2.280 262 L HA 0.477 4.817 4.340 0.000 0.000 0.287 262 L C -0.299 176.533 176.870 -0.063 0.000 1.023 262 L CA -0.416 54.375 54.840 -0.081 0.000 0.819 262 L CB 1.328 43.339 42.059 -0.080 0.000 1.212 262 L HN -0.233 nan 8.230 nan 0.000 0.420 263 L N 4.232 125.422 121.223 -0.055 0.000 2.334 263 L HA 0.595 4.936 4.340 0.000 0.000 0.272 263 L C -0.449 176.379 176.870 -0.069 0.000 1.020 263 L CA -0.798 54.015 54.840 -0.045 0.000 0.812 263 L CB 2.040 44.087 42.059 -0.020 0.000 1.264 263 L HN 0.457 nan 8.230 nan 0.000 0.439 264 L N 1.102 122.283 121.223 -0.069 0.000 2.307 264 L HA 0.534 4.875 4.340 0.000 0.000 0.284 264 L C 0.743 177.565 176.870 -0.080 0.000 1.023 264 L CA -0.391 54.408 54.840 -0.068 0.000 0.810 264 L CB 1.616 43.641 42.059 -0.057 0.000 1.231 264 L HN 0.691 nan 8.230 nan 0.000 0.423 265 G N 0.410 109.172 108.800 -0.063 0.000 2.588 265 G HA2 0.175 4.135 3.960 0.000 0.000 0.278 265 G HA3 0.175 4.135 3.960 0.000 0.000 0.278 265 G C 1.035 175.880 174.900 -0.091 0.000 1.307 265 G CA 0.210 45.261 45.100 -0.081 0.000 1.016 265 G HN 0.733 nan 8.290 nan 0.000 0.503 266 S N -0.934 114.707 115.700 -0.098 0.000 2.382 266 S HA -0.040 4.431 4.470 0.000 0.000 0.228 266 S C 2.027 176.594 174.600 -0.055 0.000 1.027 266 S CA 1.480 59.629 58.200 -0.085 0.000 0.991 266 S CB -0.276 62.879 63.200 -0.075 0.000 0.823 266 S HN 1.113 nan 8.310 nan 0.000 0.469 267 A N 0.490 123.284 122.820 -0.043 0.000 2.359 267 A HA 0.606 4.926 4.320 0.000 0.000 0.240 267 A C 1.593 179.159 177.584 -0.030 0.000 1.306 267 A CA 0.305 52.321 52.037 -0.034 0.000 0.898 267 A CB -1.402 17.582 19.000 -0.027 0.000 0.956 267 A HN 1.523 nan 8.150 nan 0.000 0.497 268 G N 0.362 109.143 108.800 -0.031 0.000 2.166 268 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 268 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 268 G C 0.058 174.974 174.900 0.027 0.000 0.986 268 G CA 0.394 45.486 45.100 -0.013 0.000 0.683 268 G HN 0.951 nan 8.290 nan 0.000 0.527 269 E N 0.749 120.957 120.200 0.014 0.000 2.338 269 E HA 0.403 4.753 4.350 0.000 0.000 0.272 269 E C 0.562 177.181 176.600 0.032 0.000 1.029 269 E CA -0.851 55.574 56.400 0.041 0.000 0.872 269 E CB 1.622 31.334 29.700 0.021 0.000 1.015 269 E HN 0.569 nan 8.360 nan 0.000 0.417 270 L N 2.322 123.579 121.223 0.057 0.000 2.439 270 L HA 0.195 4.535 4.340 0.000 0.000 0.269 270 L C -0.353 176.518 176.870 0.000 0.000 1.179 270 L CA 0.014 54.841 54.840 -0.022 0.000 0.828 270 L CB 0.333 42.368 42.059 -0.039 0.000 1.106 270 L HN 0.555 nan 8.230 nan 0.000 0.467 271 K N 6.398 126.785 120.400 -0.022 0.000 2.637 271 K HA 0.405 4.725 4.320 0.000 0.000 0.248 271 K C -1.090 175.513 176.600 0.005 0.000 0.971 271 K CA -0.510 55.785 56.287 0.013 0.000 0.858 271 K CB 1.759 34.270 32.500 0.018 0.000 1.170 271 K HN 0.522 nan 8.250 nan 0.000 0.443 272 I N 2.769 123.347 120.570 0.012 0.000 2.710 272 I HA 0.079 4.249 4.170 0.000 0.000 0.286 272 I C 0.475 176.656 176.117 0.107 0.000 1.181 272 I CA 0.448 61.725 61.300 -0.039 0.000 1.430 272 I CB 0.699 38.637 38.000 -0.104 0.000 1.367 272 I HN 0.691 nan 8.210 nan 0.000 0.577 273 A N 4.386 127.241 122.820 0.058 0.000 2.524 273 A HA 0.584 4.904 4.320 0.000 0.000 0.286 273 A C -0.449 177.249 177.584 0.190 0.000 1.203 273 A CA -0.443 51.709 52.037 0.193 0.000 0.736 273 A CB 1.210 20.273 19.000 0.104 0.000 1.322 273 A HN 0.740 nan 8.150 nan 0.000 0.424 274 D N -1.599 118.940 120.400 0.232 0.000 3.437 274 D HA -0.150 4.490 4.640 0.000 0.000 0.243 274 D C -0.885 175.431 176.300 0.027 0.000 1.104 274 D CA 0.559 54.650 54.000 0.152 0.000 1.009 274 D CB -1.384 39.462 40.800 0.077 0.000 0.937 274 D HN 0.414 nan 8.370 nan 0.000 0.417 275 F N 0.469 120.395 119.950 -0.039 0.000 2.696 275 F HA 0.358 4.885 4.527 0.000 0.000 0.296 275 F C 2.303 178.025 175.800 -0.129 0.000 1.181 275 F CA 0.288 58.183 58.000 -0.175 0.000 1.411 275 F CB 0.304 39.250 39.000 -0.090 0.000 1.014 275 F HN 0.368 nan 8.300 nan 0.000 0.512 276 G N -1.387 107.432 108.800 0.033 0.000 2.708 276 G HA2 -0.234 3.726 3.960 0.000 0.000 0.210 276 G HA3 -0.234 3.726 3.960 0.000 0.000 0.210 276 G C 1.005 175.848 174.900 -0.096 0.000 1.141 276 G CA 0.341 45.434 45.100 -0.012 0.000 0.788 276 G HN 0.557 nan 8.290 nan 0.000 0.531 277 W N 0.670 121.876 121.300 -0.158 0.000 2.534 277 W HA 0.294 4.954 4.660 0.000 0.000 0.339 277 W C 1.143 177.592 176.519 -0.117 0.000 0.961 277 W CA -0.078 57.192 57.345 -0.126 0.000 1.545 277 W CB 0.454 29.837 29.460 -0.127 0.000 1.104 277 W HN 0.125 nan 8.180 nan 0.000 0.538 278 S N 1.078 116.799 115.700 0.035 0.000 2.568 278 S HA 0.455 4.925 4.470 0.000 0.000 0.282 278 S C -0.396 174.255 174.600 0.086 0.000 1.338 278 S CA -0.373 57.861 58.200 0.057 0.000 1.045 278 S CB 1.856 65.159 63.200 0.172 0.000 0.873 278 S HN 0.062 nan 8.310 nan 0.000 0.516 279 V N 1.732 121.695 119.914 0.081 0.000 3.225 279 V HA 0.402 4.522 4.120 0.000 0.000 0.293 279 V C -1.842 174.277 176.094 0.042 0.000 1.405 279 V CA -0.935 61.434 62.300 0.115 0.000 1.038 279 V CB 2.069 33.992 31.823 0.165 0.000 1.123 279 V HN 1.106 nan 8.190 nan 0.000 0.447 280 H N 2.862 121.975 119.070 0.070 0.000 2.548 280 H HA 0.756 5.312 4.556 0.000 0.000 0.331 280 H C 0.558 175.901 175.328 0.026 0.000 1.093 280 H CA 0.734 56.811 56.048 0.048 0.000 1.367 280 H CB 1.461 31.240 29.762 0.029 0.000 1.455 280 H HN 1.003 nan 8.280 nan 0.000 0.519 281 A N 4.540 127.419 122.820 0.098 0.000 2.371 281 A HA 0.407 4.727 4.320 0.000 0.000 0.257 281 A C -1.804 175.795 177.584 0.025 0.000 1.089 281 A CA -1.095 50.962 52.037 0.032 0.000 0.794 281 A CB -0.138 18.855 19.000 -0.013 0.000 1.029 281 A HN 0.593 nan 8.150 nan 0.000 0.488 282 P HA 0.565 nan 4.420 nan 0.000 0.318 282 P C -0.140 177.100 177.300 -0.100 0.000 1.309 282 P CA -0.330 62.730 63.100 -0.066 0.000 0.736 282 P CB 0.619 32.273 31.700 -0.077 0.000 1.440 283 S N -2.656 112.892 115.700 -0.253 0.000 2.645 283 S HA 0.544 5.014 4.470 0.000 0.000 0.268 283 S C -1.224 173.060 174.600 -0.526 0.000 1.110 283 S CA -0.469 57.562 58.200 -0.282 0.000 0.823 283 S CB 0.152 63.276 63.200 -0.126 0.000 1.091 283 S HN 0.427 nan 8.310 nan 0.000 0.466 284 S N 0.423 115.992 115.700 -0.218 0.000 2.851 284 S HA 0.918 5.388 4.470 0.000 0.000 0.317 284 S C -0.934 173.781 174.600 0.192 0.000 1.144 284 S CA -0.578 57.589 58.200 -0.055 0.000 0.862 284 S CB 1.719 64.908 63.200 -0.019 0.000 1.259 284 S HN 0.905 nan 8.310 nan 0.000 0.564 289 L N 0.615 121.965 121.223 0.211 0.000 2.464 289 L HA 0.618 4.958 4.340 0.000 0.000 0.224 289 L C 0.855 177.925 176.870 0.333 0.000 1.219 289 L CA -0.236 54.737 54.840 0.222 0.000 0.831 289 L CB -0.274 41.871 42.059 0.144 0.000 1.284 289 L HN 0.859 nan 8.230 nan 0.000 0.522 290 C N -2.155 117.287 119.300 0.237 0.000 3.235 290 C HA 0.859 5.319 4.460 0.000 0.000 0.351 290 C C 0.903 175.996 174.990 0.172 0.000 1.520 290 C CA 0.100 59.244 59.018 0.210 0.000 1.474 290 C CB 1.394 29.229 27.740 0.159 0.000 2.019 290 C HN 0.974 nan 8.230 nan 0.000 0.446 291 G N -0.232 108.649 108.800 0.136 0.000 3.259 291 G HA2 0.468 4.428 3.960 0.000 0.000 0.193 291 G HA3 0.468 4.428 3.960 0.000 0.000 0.193 291 G C -0.258 174.733 174.900 0.151 0.000 1.457 291 G CA 0.304 45.479 45.100 0.125 0.000 0.771 291 G HN 0.760 nan 8.290 nan 0.000 0.765 292 T N 0.885 115.492 114.554 0.088 0.000 2.851 292 T HA 0.335 4.685 4.350 0.000 0.000 0.298 292 T C 1.050 175.758 174.700 0.014 0.000 0.977 292 T CA -0.451 61.692 62.100 0.071 0.000 1.126 292 T CB 0.597 69.514 68.868 0.081 0.000 0.916 292 T HN 0.063 nan 8.240 nan 0.000 0.529 293 L N 4.047 125.226 121.223 -0.074 0.000 2.446 293 L HA 0.169 4.509 4.340 0.000 0.000 0.219 293 L C 2.236 179.050 176.870 -0.093 0.000 1.116 293 L CA 0.836 55.595 54.840 -0.135 0.000 0.844 293 L CB -0.835 41.052 42.059 -0.287 0.000 0.970 293 L HN 0.699 nan 8.230 nan 0.000 0.457 294 D N -0.016 120.331 120.400 -0.088 0.000 2.345 294 D HA -0.295 4.345 4.640 0.000 0.000 0.190 294 D C 1.563 177.650 176.300 -0.356 0.000 1.024 294 D CA 2.110 55.967 54.000 -0.238 0.000 0.893 294 D CB -0.113 40.460 40.800 -0.379 0.000 0.907 294 D HN 0.435 nan 8.370 nan 0.000 0.452 295 Y N -0.449 119.859 120.300 0.012 0.000 2.458 295 Y HA 0.286 4.836 4.550 0.000 0.000 0.256 295 Y C 0.914 176.865 175.900 0.085 0.000 1.159 295 Y CA -0.291 57.840 58.100 0.051 0.000 1.261 295 Y CB 0.171 38.614 38.460 -0.030 0.000 1.119 295 Y HN -0.147 nan 8.280 nan 0.000 0.524 296 L N 3.045 124.297 121.223 0.050 0.000 2.380 296 L HA 0.280 4.620 4.340 0.000 0.000 0.273 296 L C -2.286 174.341 176.870 -0.405 0.000 1.138 296 L CA -2.016 52.731 54.840 -0.155 0.000 0.832 296 L CB 0.501 42.420 42.059 -0.233 0.000 1.124 296 L HN -0.135 nan 8.230 nan 0.000 0.454 297 P HA 0.175 nan 4.420 nan 0.000 0.274 297 P C -2.163 174.511 177.300 -1.043 0.000 1.246 297 P CA -1.351 60.894 63.100 -1.425 0.000 0.795 297 P CB 0.201 31.339 31.700 -0.936 0.000 1.006 298 P HA -0.174 nan 4.420 nan 0.000 0.215 298 P C 0.566 177.539 177.300 -0.545 0.000 1.157 298 P CA 1.474 64.077 63.100 -0.828 0.000 0.868 298 P CB -0.275 30.834 31.700 -0.985 0.000 0.788 302 E N 2.135 122.340 120.200 0.009 0.000 2.499 302 E HA 0.352 4.702 4.350 0.000 0.000 0.199 302 E C 1.570 178.208 176.600 0.063 0.000 1.016 302 E CA 0.324 56.771 56.400 0.079 0.000 0.933 302 E CB 0.832 30.535 29.700 0.006 0.000 1.050 302 E HN 0.673 nan 8.360 nan 0.000 0.462 303 G N 2.351 111.188 108.800 0.063 0.000 2.216 303 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 303 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 303 G C 0.598 175.548 174.900 0.083 0.000 0.981 303 G CA 0.917 46.066 45.100 0.081 0.000 0.658 303 G HN 0.249 nan 8.290 nan 0.000 0.539 307 D N -0.034 120.421 120.400 0.092 0.000 2.989 307 D HA 0.124 4.765 4.640 0.000 0.000 0.284 307 D C 0.523 176.824 176.300 0.002 0.000 1.212 307 D CA -0.597 53.415 54.000 0.020 0.000 1.055 307 D CB 0.293 41.078 40.800 -0.024 0.000 1.351 307 D HN 0.521 nan 8.370 nan 0.000 0.611 308 E N -0.594 119.530 120.200 -0.128 0.000 2.401 308 E HA -0.078 4.272 4.350 0.000 0.000 0.199 308 E C 1.373 177.884 176.600 -0.147 0.000 1.023 308 E CA 0.794 56.984 56.400 -0.350 0.000 0.859 308 E CB -0.036 29.185 29.700 -0.799 0.000 0.780 308 E HN 0.213 nan 8.360 nan 0.000 0.523 309 K N 0.164 120.547 120.400 -0.028 0.000 2.362 309 K HA -0.043 4.278 4.320 0.000 0.000 0.200 309 K C 1.866 178.517 176.600 0.086 0.000 1.046 309 K CA 0.372 56.690 56.287 0.052 0.000 0.952 309 K CB -0.278 32.248 32.500 0.042 0.000 0.753 309 K HN 0.117 nan 8.250 nan 0.000 0.466 310 V N 2.163 122.107 119.914 0.050 0.000 2.287 310 V HA -0.260 3.861 4.120 0.000 0.000 0.248 310 V C 1.599 177.764 176.094 0.119 0.000 1.053 310 V CA 2.013 64.331 62.300 0.030 0.000 1.027 310 V CB -0.352 31.449 31.823 -0.037 0.000 0.646 310 V HN 0.279 nan 8.190 nan 0.000 0.447 311 D N -0.374 120.119 120.400 0.155 0.000 2.219 311 D HA -0.093 4.547 4.640 0.000 0.000 0.205 311 D C 2.080 178.474 176.300 0.158 0.000 0.970 311 D CA 0.725 54.831 54.000 0.176 0.000 0.851 311 D CB -0.066 40.900 40.800 0.276 0.000 0.943 311 D HN 0.256 nan 8.370 nan 0.000 0.488 312 L N 0.088 121.422 121.223 0.185 0.000 2.109 312 L HA -0.111 4.229 4.340 0.000 0.000 0.207 312 L C 2.303 179.247 176.870 0.124 0.000 1.086 312 L CA 0.983 55.907 54.840 0.139 0.000 0.760 312 L CB -1.067 41.079 42.059 0.145 0.000 0.910 312 L HN 0.332 nan 8.230 nan 0.000 0.437 313 W N 1.037 122.325 121.300 -0.020 0.000 2.355 313 W HA -0.197 4.464 4.660 0.000 0.000 0.309 313 W C 2.353 178.841 176.519 -0.053 0.000 1.206 313 W CA 1.643 58.958 57.345 -0.050 0.000 1.284 313 W CB -0.270 29.143 29.460 -0.079 0.000 1.145 313 W HN 0.115 nan 8.180 nan 0.000 0.502 314 S N 1.482 117.315 115.700 0.221 0.000 2.383 314 S HA -0.232 4.238 4.470 0.000 0.000 0.229 314 S C 1.738 176.316 174.600 -0.037 0.000 1.030 314 S CA 1.539 59.811 58.200 0.120 0.000 1.002 314 S CB -0.829 62.451 63.200 0.134 0.000 0.829 314 S HN 0.236 nan 8.310 nan 0.000 0.467 315 L N 1.959 123.153 121.223 -0.048 0.000 2.083 315 L HA -0.007 4.333 4.340 0.000 0.000 0.209 315 L C 2.269 179.040 176.870 -0.165 0.000 1.083 315 L CA 1.862 56.648 54.840 -0.089 0.000 0.752 315 L CB -1.216 40.822 42.059 -0.036 0.000 0.899 315 L HN 0.332 nan 8.230 nan 0.000 0.433 316 G N -1.705 106.963 108.800 -0.221 0.000 2.422 316 G HA2 -0.148 3.813 3.960 0.000 0.000 0.218 316 G HA3 -0.148 3.813 3.960 0.000 0.000 0.218 316 G C 1.519 176.172 174.900 -0.412 0.000 1.140 316 G CA 0.868 45.775 45.100 -0.322 0.000 0.775 316 G HN 0.314 nan 8.290 nan 0.000 0.545 317 V N 0.848 120.495 119.914 -0.445 0.000 2.358 317 V HA -0.081 4.039 4.120 0.000 0.000 0.246 317 V C 2.874 178.791 176.094 -0.296 0.000 1.047 317 V CA 1.203 63.239 62.300 -0.439 0.000 1.035 317 V CB -0.353 31.270 31.823 -0.333 0.000 0.658 317 V HN 0.328 nan 8.190 nan 0.000 0.452 318 L N -0.740 120.316 121.223 -0.280 0.000 2.027 318 L HA -0.236 4.104 4.340 0.000 0.000 0.206 318 L C 2.708 179.134 176.870 -0.740 0.000 1.074 318 L CA 1.782 56.298 54.840 -0.540 0.000 0.745 318 L CB -0.712 40.966 42.059 -0.635 0.000 0.898 318 L HN 0.476 nan 8.230 nan 0.000 0.433 319 C N -0.706 118.350 119.300 -0.407 0.000 2.413 319 C HA -0.271 4.189 4.460 0.000 0.000 0.276 319 C C 2.854 177.799 174.990 -0.076 0.000 1.248 319 C CA 0.922 59.845 59.018 -0.159 0.000 1.742 319 C CB -0.706 26.976 27.740 -0.097 0.000 2.017 319 C HN 0.594 nan 8.230 nan 0.000 0.481 320 Y N 1.428 121.570 120.300 -0.263 0.000 2.200 320 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 320 Y C 2.437 178.252 175.900 -0.142 0.000 1.137 320 Y CA 2.364 60.337 58.100 -0.211 0.000 1.163 320 Y CB -0.705 37.539 38.460 -0.361 0.000 0.988 320 Y HN 0.481 nan 8.280 nan 0.000 0.518 321 E N -0.713 119.535 120.200 0.080 0.000 2.110 321 E HA -0.179 4.171 4.350 0.000 0.000 0.193 321 E C 1.943 178.610 176.600 0.110 0.000 0.988 321 E CA 1.167 57.616 56.400 0.081 0.000 0.804 321 E CB -0.269 29.457 29.700 0.043 0.000 0.745 321 E HN 0.415 nan 8.360 nan 0.000 0.458 322 F N 0.844 120.775 119.950 -0.033 0.000 2.095 322 F HA -0.166 4.361 4.527 0.000 0.000 0.298 322 F C 2.194 177.939 175.800 -0.092 0.000 1.104 322 F CA 0.984 58.921 58.000 -0.105 0.000 1.232 322 F CB -0.874 38.244 39.000 0.197 0.000 0.987 322 F HN 0.087 nan 8.300 nan 0.000 0.475 323 L N -1.333 120.006 121.223 0.192 0.000 2.179 323 L HA -0.084 4.256 4.340 0.000 0.000 0.208 323 L C 2.082 179.050 176.870 0.164 0.000 1.096 323 L CA 0.395 55.328 54.840 0.155 0.000 0.779 323 L CB -0.512 41.594 42.059 0.079 0.000 0.922 323 L HN -0.091 nan 8.230 nan 0.000 0.443 324 V N -0.887 119.013 119.914 -0.023 0.000 3.125 324 V HA 0.251 4.371 4.120 0.000 0.000 0.249 324 V C 1.658 177.802 176.094 0.083 0.000 1.113 324 V CA 1.111 63.431 62.300 0.033 0.000 1.106 324 V CB 0.273 31.875 31.823 -0.368 0.000 0.768 324 V HN 0.614 nan 8.190 nan 0.000 0.468 325 G N 1.243 110.050 108.800 0.011 0.000 2.179 325 G HA2 -0.206 3.755 3.960 0.000 0.000 0.220 325 G HA3 -0.206 3.755 3.960 0.000 0.000 0.220 325 G C 0.165 175.071 174.900 0.011 0.000 0.990 325 G CA 0.274 45.362 45.100 -0.020 0.000 0.646 325 G HN 0.738 nan 8.290 nan 0.000 0.517 326 K N -0.553 119.881 120.400 0.056 0.000 2.578 326 K HA 0.593 4.913 4.320 0.000 0.000 0.269 326 K C -3.415 173.242 176.600 0.094 0.000 0.941 326 K CA -1.856 54.470 56.287 0.065 0.000 0.847 326 K CB 2.816 35.348 32.500 0.054 0.000 1.397 326 K HN 0.004 nan 8.250 nan 0.000 0.422 327 P HA 0.025 nan 4.420 nan 0.000 0.268 327 P C -1.811 175.257 177.300 -0.387 0.000 1.204 327 P CA -0.871 62.093 63.100 -0.225 0.000 0.768 327 P CB 0.452 31.929 31.700 -0.372 0.000 0.842 328 P HA -0.116 nan 4.420 nan 0.000 0.222 328 P C 0.313 176.917 177.300 -1.161 0.000 1.142 328 P CA 1.499 63.628 63.100 -1.619 0.000 0.788 328 P CB -0.155 30.012 31.700 -2.555 0.000 0.767 329 F N -1.015 118.725 119.950 -0.350 0.000 2.724 329 F HA 0.329 4.856 4.527 0.000 0.000 0.310 329 F C 1.156 176.862 175.800 -0.157 0.000 1.107 329 F CA -1.297 56.580 58.000 -0.206 0.000 1.218 329 F CB -0.406 38.491 39.000 -0.172 0.000 1.042 329 F HN -0.148 nan 8.300 nan 0.000 0.540 330 E N 1.697 121.862 120.200 -0.058 0.000 2.485 330 E HA 0.355 4.705 4.350 0.000 0.000 0.266 330 E C -0.116 176.487 176.600 0.005 0.000 1.137 330 E CA 0.511 56.893 56.400 -0.030 0.000 1.010 330 E CB 0.676 30.354 29.700 -0.037 0.000 0.986 330 E HN 0.301 nan 8.360 nan 0.000 0.460 331 A N 2.537 125.365 122.820 0.013 0.000 2.522 331 A HA 0.174 4.494 4.320 0.000 0.000 0.291 331 A C -0.418 177.185 177.584 0.032 0.000 1.039 331 A CA -0.371 51.680 52.037 0.024 0.000 0.643 331 A CB 0.695 19.713 19.000 0.029 0.000 1.310 331 A HN 0.792 nan 8.150 nan 0.000 0.436 332 N N -0.830 117.892 118.700 0.037 0.000 2.422 332 N HA 0.088 4.828 4.740 0.000 0.000 0.181 332 N C -0.151 175.393 175.510 0.056 0.000 1.080 332 N CA 0.814 53.889 53.050 0.043 0.000 0.893 332 N CB 0.319 38.827 38.487 0.036 0.000 0.973 332 N HN 0.552 nan 8.380 nan 0.000 0.456 333 T N -1.111 113.481 114.554 0.064 0.000 2.863 333 T HA 0.111 4.461 4.350 0.000 0.000 0.285 333 T C 0.228 175.005 174.700 0.128 0.000 1.009 333 T CA -0.615 61.541 62.100 0.094 0.000 0.989 333 T CB 1.935 70.851 68.868 0.080 0.000 1.004 333 T HN 0.073 nan 8.240 nan 0.000 0.455 334 Y N 2.563 122.880 120.300 0.028 0.000 2.163 334 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 334 Y C 2.368 178.302 175.900 0.056 0.000 1.136 334 Y CA 1.654 59.777 58.100 0.038 0.000 1.147 334 Y CB 0.123 38.595 38.460 0.020 0.000 0.987 334 Y HN 0.627 nan 8.280 nan 0.000 0.509 335 Q N 0.651 120.660 119.800 0.347 0.000 2.061 335 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 335 Q C 2.266 178.351 176.000 0.143 0.000 0.984 335 Q CA 2.217 58.156 55.803 0.226 0.000 0.846 335 Q CB -0.392 28.425 28.738 0.131 0.000 0.902 335 Q HN 0.703 nan 8.270 nan 0.000 0.421 336 E N -0.364 119.897 120.200 0.101 0.000 2.051 336 E HA -0.190 4.160 4.350 0.000 0.000 0.192 336 E C 1.550 178.177 176.600 0.045 0.000 0.991 336 E CA 1.665 58.105 56.400 0.068 0.000 0.799 336 E CB -0.017 29.716 29.700 0.055 0.000 0.748 336 E HN 0.320 nan 8.360 nan 0.000 0.449 337 T N 0.131 114.692 114.554 0.013 0.000 2.788 337 T HA -0.196 4.154 4.350 0.000 0.000 0.268 337 T C 1.428 176.071 174.700 -0.095 0.000 1.044 337 T CA 1.438 63.514 62.100 -0.040 0.000 1.139 337 T CB -0.527 68.284 68.868 -0.095 0.000 0.867 337 T HN 0.358 nan 8.240 nan 0.000 0.454 338 Y N 1.916 122.082 120.300 -0.224 0.000 2.145 338 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 338 Y C 2.284 178.096 175.900 -0.148 0.000 1.145 338 Y CA 1.512 59.475 58.100 -0.228 0.000 1.148 338 Y CB -0.081 38.272 38.460 -0.179 0.000 0.981 338 Y HN -0.034 nan 8.280 nan 0.000 0.507 339 K N 0.366 120.822 120.400 0.093 0.000 2.009 339 K HA -0.161 4.159 4.320 0.000 0.000 0.210 339 K C 2.108 178.657 176.600 -0.086 0.000 1.049 339 K CA 1.779 58.083 56.287 0.029 0.000 0.929 339 K CB -0.272 32.268 32.500 0.067 0.000 0.714 339 K HN 0.209 nan 8.250 nan 0.000 0.440 340 R N 0.321 120.785 120.500 -0.061 0.000 2.083 340 R HA -0.108 4.232 4.340 0.000 0.000 0.237 340 R C 2.422 178.566 176.300 -0.260 0.000 1.137 340 R CA 1.610 57.693 56.100 -0.029 0.000 0.951 340 R CB -0.857 29.511 30.300 0.113 0.000 0.851 340 R HN 0.289 nan 8.270 nan 0.000 0.434 341 I N 0.451 120.719 120.570 -0.504 0.000 2.202 341 I HA -0.253 3.917 4.170 0.000 0.000 0.242 341 I C 2.752 178.536 176.117 -0.555 0.000 1.091 341 I CA 1.260 62.047 61.300 -0.855 0.000 1.368 341 I CB -0.415 37.163 38.000 -0.703 0.000 1.058 341 I HN 0.152 nan 8.210 nan 0.000 0.410 342 S N 0.762 116.164 115.700 -0.497 0.000 2.365 342 S HA -0.220 4.250 4.470 0.000 0.000 0.225 342 S C 2.098 176.630 174.600 -0.113 0.000 1.039 342 S CA 1.683 59.677 58.200 -0.344 0.000 1.033 342 S CB -0.160 62.796 63.200 -0.406 0.000 0.887 342 S HN 0.286 nan 8.310 nan 0.000 0.447 343 R N -0.122 120.311 120.500 -0.113 0.000 2.297 343 R HA 0.250 4.591 4.340 0.000 0.000 0.197 343 R C 0.431 176.749 176.300 0.031 0.000 0.943 343 R CA 0.606 56.679 56.100 -0.045 0.000 1.038 343 R CB 0.096 30.375 30.300 -0.035 0.000 0.957 343 R HN 0.248 nan 8.270 nan 0.000 0.484 344 V N 1.587 121.529 119.914 0.046 0.000 5.767 344 V HA -0.245 3.875 4.120 0.000 0.000 0.311 344 V C -0.636 175.689 176.094 0.385 0.000 0.532 344 V CA 1.181 63.647 62.300 0.276 0.000 0.659 344 V CB -1.741 30.298 31.823 0.361 0.000 0.353 344 V HN 0.427 nan 8.190 nan 0.000 1.082 345 E N 1.286 121.696 120.200 0.351 0.000 1.936 345 E HA 0.557 4.907 4.350 0.000 0.000 0.267 345 E C -0.229 176.492 176.600 0.201 0.000 1.076 345 E CA -0.302 56.206 56.400 0.180 0.000 0.870 345 E CB 0.600 30.352 29.700 0.087 0.000 1.093 345 E HN 0.701 nan 8.360 nan 0.000 0.411 346 F N -0.373 119.498 119.950 -0.133 0.000 2.588 346 F HA 0.654 5.181 4.527 0.000 0.000 0.310 346 F C -0.578 174.956 175.800 -0.443 0.000 1.082 346 F CA -1.001 56.731 58.000 -0.446 0.000 0.929 346 F CB 1.421 39.847 39.000 -0.956 0.000 1.254 346 F HN 0.003 nan 8.300 nan 0.000 0.455 347 T N -0.354 113.963 114.554 -0.396 0.000 2.907 347 T HA 0.685 5.035 4.350 0.000 0.000 0.292 347 T C -1.092 173.485 174.700 -0.206 0.000 1.043 347 T CA -0.701 61.157 62.100 -0.403 0.000 1.003 347 T CB 1.546 70.287 68.868 -0.211 0.000 1.084 347 T HN 0.545 nan 8.240 nan 0.000 0.483 348 F N 1.581 121.536 119.950 0.008 0.000 2.385 348 F HA 0.533 5.060 4.527 0.000 0.000 0.336 348 F C -1.912 173.775 175.800 -0.188 0.000 1.100 348 F CA -2.101 55.864 58.000 -0.060 0.000 1.116 348 F CB 0.918 39.851 39.000 -0.111 0.000 1.166 348 F HN 0.382 nan 8.300 nan 0.000 0.511 349 P HA 0.131 nan 4.420 nan 0.000 0.274 349 P C -0.031 177.092 177.300 -0.295 0.000 1.237 349 P CA -0.271 62.668 63.100 -0.269 0.000 0.793 349 P CB 0.757 32.119 31.700 -0.564 0.000 0.977 350 D N 0.299 120.626 120.400 -0.122 0.000 2.158 350 D HA -0.171 4.470 4.640 0.000 0.000 0.197 350 D C 1.419 177.679 176.300 -0.067 0.000 0.995 350 D CA 1.446 55.415 54.000 -0.053 0.000 0.846 350 D CB -0.562 40.261 40.800 0.039 0.000 0.941 350 D HN 0.533 nan 8.370 nan 0.000 0.456 351 F N -0.236 119.700 119.950 -0.022 0.000 2.771 351 F HA 0.121 4.648 4.527 0.000 0.000 0.299 351 F C 0.465 176.230 175.800 -0.058 0.000 1.177 351 F CA -0.239 57.742 58.000 -0.032 0.000 1.450 351 F CB -0.632 38.352 39.000 -0.025 0.000 1.114 351 F HN -0.336 nan 8.300 nan 0.000 0.587 352 V N 2.724 122.364 119.914 -0.457 0.000 2.488 352 V HA 0.154 4.274 4.120 0.000 0.000 0.277 352 V C 0.879 176.804 176.094 -0.282 0.000 1.046 352 V CA -0.457 61.608 62.300 -0.392 0.000 0.986 352 V CB 0.578 32.042 31.823 -0.597 0.000 0.989 352 V HN 0.481 nan 8.190 nan 0.000 0.475 353 T N 1.929 116.379 114.554 -0.172 0.000 2.856 353 T HA 0.132 4.482 4.350 0.000 0.000 0.306 353 T C 1.032 175.579 174.700 -0.255 0.000 1.062 353 T CA -0.494 61.534 62.100 -0.120 0.000 1.083 353 T CB 0.870 69.766 68.868 0.046 0.000 0.984 353 T HN 0.634 nan 8.240 nan 0.000 0.542 354 E N 1.749 121.853 120.200 -0.160 0.000 2.153 354 E HA -0.033 4.317 4.350 0.000 0.000 0.194 354 E C 2.347 178.834 176.600 -0.189 0.000 0.988 354 E CA 1.459 57.752 56.400 -0.177 0.000 0.811 354 E CB -1.141 28.512 29.700 -0.078 0.000 0.746 354 E HN 0.930 nan 8.360 nan 0.000 0.466 355 G N 1.101 109.837 108.800 -0.107 0.000 2.422 355 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 355 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 355 G C 1.699 176.258 174.900 -0.567 0.000 1.140 355 G CA 1.018 46.096 45.100 -0.037 0.000 0.775 355 G HN 0.408 nan 8.290 nan 0.000 0.545 356 A N 0.791 122.981 122.820 -1.049 0.000 1.930 356 A HA 0.139 4.459 4.320 0.000 0.000 0.215 356 A C 2.410 179.458 177.584 -0.893 0.000 1.176 356 A CA 1.069 52.218 52.037 -1.480 0.000 0.632 356 A CB -0.244 18.030 19.000 -1.210 0.000 0.819 356 A HN 0.319 nan 8.150 nan 0.000 0.445 357 R N -0.342 119.668 120.500 -0.817 0.000 2.120 357 R HA -0.142 4.198 4.340 0.000 0.000 0.234 357 R C 1.796 177.914 176.300 -0.303 0.000 1.123 357 R CA 1.531 57.096 56.100 -0.891 0.000 0.975 357 R CB -0.372 29.351 30.300 -0.962 0.000 0.866 357 R HN 0.694 nan 8.270 nan 0.000 0.446 358 D N 0.729 120.992 120.400 -0.229 0.000 2.123 358 D HA -0.117 4.523 4.640 0.000 0.000 0.200 358 D C 1.854 178.118 176.300 -0.061 0.000 0.976 358 D CA 0.628 54.608 54.000 -0.034 0.000 0.831 358 D CB 0.131 40.992 40.800 0.101 0.000 0.974 358 D HN 0.052 nan 8.370 nan 0.000 0.469 359 L N 0.308 121.347 121.223 -0.307 0.000 2.027 359 L HA -0.076 4.264 4.340 0.000 0.000 0.206 359 L C 2.285 179.002 176.870 -0.255 0.000 1.074 359 L CA 1.184 55.738 54.840 -0.476 0.000 0.745 359 L CB -0.396 41.187 42.059 -0.793 0.000 0.898 359 L HN 0.204 nan 8.230 nan 0.000 0.433 360 I N -0.500 119.920 120.570 -0.249 0.000 2.361 360 I HA -0.291 3.879 4.170 0.000 0.000 0.251 360 I C 2.471 178.552 176.117 -0.061 0.000 1.133 360 I CA 1.128 62.336 61.300 -0.154 0.000 1.413 360 I CB -0.102 37.874 38.000 -0.039 0.000 1.073 360 I HN 0.206 nan 8.210 nan 0.000 0.424 361 S N 0.034 115.799 115.700 0.109 0.000 2.428 361 S HA -0.033 4.437 4.470 0.000 0.000 0.230 361 S C 1.994 176.655 174.600 0.101 0.000 1.014 361 S CA 0.783 59.108 58.200 0.208 0.000 0.957 361 S CB -0.089 63.280 63.200 0.282 0.000 0.784 361 S HN 0.379 nan 8.310 nan 0.000 0.499 362 R N 0.177 120.705 120.500 0.046 0.000 2.119 362 R HA 0.107 4.447 4.340 0.000 0.000 0.222 362 R C 1.698 178.016 176.300 0.031 0.000 1.088 362 R CA 0.647 56.779 56.100 0.053 0.000 0.984 362 R CB -0.279 30.056 30.300 0.058 0.000 0.884 362 R HN 0.244 nan 8.270 nan 0.000 0.447 363 L N 0.584 121.786 121.223 -0.035 0.000 2.109 363 L HA -0.011 4.329 4.340 0.000 0.000 0.207 363 L C 1.215 178.017 176.870 -0.112 0.000 1.086 363 L CA 1.463 56.262 54.840 -0.068 0.000 0.760 363 L CB -0.203 41.770 42.059 -0.143 0.000 0.910 363 L HN 0.100 nan 8.230 nan 0.000 0.437 364 L N 0.896 121.991 121.223 -0.213 0.000 2.796 364 L HA 0.124 4.464 4.340 0.000 0.000 0.235 364 L C -0.005 176.925 176.870 0.100 0.000 1.344 364 L CA -0.234 54.385 54.840 -0.370 0.000 1.245 364 L CB -0.450 41.185 42.059 -0.707 0.000 1.556 364 L HN -0.035 nan 8.230 nan 0.000 0.423 365 K N -0.108 120.442 120.400 0.250 0.000 2.201 365 K HA 0.124 4.444 4.320 0.000 0.000 0.278 365 K C 0.976 177.802 176.600 0.376 0.000 1.027 365 K CA -0.439 56.020 56.287 0.287 0.000 0.909 365 K CB 1.460 34.071 32.500 0.186 0.000 1.062 365 K HN 0.171 nan 8.250 nan 0.000 0.465 366 H N 2.601 121.806 119.070 0.226 0.000 2.353 366 H HA -0.122 4.434 4.556 0.000 0.000 0.300 366 H C -0.152 175.184 175.328 0.014 0.000 1.090 366 H CA 1.286 57.384 56.048 0.083 0.000 1.327 366 H CB 0.507 30.282 29.762 0.022 0.000 1.383 366 H HN 0.628 nan 8.280 nan 0.000 0.508 367 N N 1.181 119.994 118.700 0.189 0.000 2.401 367 N HA 0.006 4.746 4.740 0.000 0.000 0.255 367 N C -1.899 173.649 175.510 0.063 0.000 1.110 367 N CA -1.416 51.700 53.050 0.111 0.000 0.949 367 N CB 1.432 39.988 38.487 0.115 0.000 1.110 367 N HN 0.043 nan 8.380 nan 0.000 0.490 368 P HA -0.166 nan 4.420 nan 0.000 0.217 368 P C 0.779 178.109 177.300 0.049 0.000 1.151 368 P CA 1.214 64.326 63.100 0.021 0.000 0.849 368 P CB 0.253 31.943 31.700 -0.017 0.000 0.787 369 S N -0.948 114.778 115.700 0.044 0.000 2.419 369 S HA -0.165 4.305 4.470 0.000 0.000 0.233 369 S C 1.836 176.471 174.600 0.059 0.000 1.016 369 S CA 0.970 59.197 58.200 0.046 0.000 0.974 369 S CB -0.688 62.535 63.200 0.039 0.000 0.786 369 S HN 0.239 nan 8.310 nan 0.000 0.492 370 Q N 0.908 120.750 119.800 0.071 0.000 2.172 370 Q HA 0.140 4.480 4.340 0.000 0.000 0.200 370 Q C 0.683 176.734 176.000 0.085 0.000 0.964 370 Q CA 0.515 56.365 55.803 0.078 0.000 0.855 370 Q CB -0.256 28.536 28.738 0.090 0.000 0.918 370 Q HN 0.415 nan 8.270 nan 0.000 0.444 371 R N 2.163 122.720 120.500 0.096 0.000 2.537 371 R HA -0.029 4.311 4.340 0.000 0.000 0.281 371 R C -1.946 174.407 176.300 0.087 0.000 0.988 371 R CA -0.385 55.774 56.100 0.099 0.000 1.077 371 R CB -0.081 30.291 30.300 0.119 0.000 0.932 371 R HN 0.115 nan 8.270 nan 0.000 0.409 375 R N 1.539 122.087 120.500 0.080 0.000 2.081 375 R HA -0.100 4.241 4.340 0.000 0.000 0.235 375 R C 1.691 178.043 176.300 0.086 0.000 1.131 375 R CA 1.736 57.883 56.100 0.078 0.000 0.960 375 R CB -0.572 29.771 30.300 0.073 0.000 0.856 375 R HN 0.399 nan 8.270 nan 0.000 0.436 376 E N 0.274 120.529 120.200 0.091 0.000 2.204 376 E HA -0.114 4.236 4.350 0.000 0.000 0.195 376 E C 1.832 178.517 176.600 0.141 0.000 0.990 376 E CA 1.180 57.644 56.400 0.106 0.000 0.821 376 E CB -0.034 29.727 29.700 0.102 0.000 0.750 376 E HN 0.091 nan 8.360 nan 0.000 0.477 377 V N 1.389 121.378 119.914 0.124 0.000 2.283 377 V HA -0.219 3.901 4.120 0.000 0.000 0.243 377 V C 2.260 178.445 176.094 0.152 0.000 1.039 377 V CA 1.330 63.709 62.300 0.132 0.000 1.016 377 V CB -0.384 31.491 31.823 0.087 0.000 0.650 377 V HN 0.263 nan 8.190 nan 0.000 0.449 378 L N -0.293 120.999 121.223 0.115 0.000 2.261 378 L HA -0.200 4.140 4.340 0.000 0.000 0.216 378 L C 2.260 179.193 176.870 0.104 0.000 1.114 378 L CA 1.521 56.423 54.840 0.102 0.000 0.777 378 L CB -0.385 41.723 42.059 0.082 0.000 0.910 378 L HN 0.446 nan 8.230 nan 0.000 0.440 379 E N -2.399 117.872 120.200 0.118 0.000 2.473 379 E HA -0.004 4.346 4.350 0.000 0.000 0.204 379 E C 0.538 177.213 176.600 0.125 0.000 0.994 379 E CA -0.270 56.189 56.400 0.098 0.000 0.945 379 E CB 0.338 30.082 29.700 0.073 0.000 0.990 379 E HN 0.321 nan 8.360 nan 0.000 0.493 380 H N 1.677 120.798 119.070 0.085 0.000 3.140 380 H HA -0.044 4.512 4.556 0.000 0.000 0.316 380 H C -1.823 173.574 175.328 0.115 0.000 0.986 380 H CA -0.778 55.334 56.048 0.107 0.000 1.397 380 H CB 1.133 30.980 29.762 0.143 0.000 1.377 380 H HN -0.089 nan 8.280 nan 0.000 0.585 381 P HA -0.210 nan 4.420 nan 0.000 0.216 381 P C 1.424 178.816 177.300 0.154 0.000 1.157 381 P CA 1.797 64.873 63.100 -0.040 0.000 0.880 381 P CB -0.274 31.336 31.700 -0.150 0.000 0.791 382 W N -0.052 121.373 121.300 0.209 0.000 2.363 382 W HA -0.169 4.491 4.660 0.000 0.000 0.296 382 W C 1.821 178.431 176.519 0.151 0.000 1.212 382 W CA 1.257 58.728 57.345 0.211 0.000 1.260 382 W CB -0.599 29.022 29.460 0.269 0.000 1.131 382 W HN -0.205 nan 8.180 nan 0.000 0.530 383 I N 0.066 120.823 120.570 0.311 0.000 2.202 383 I HA -0.258 3.912 4.170 0.000 0.000 0.242 383 I C 2.256 178.325 176.117 -0.079 0.000 1.091 383 I CA 1.912 63.237 61.300 0.041 0.000 1.368 383 I CB -1.730 36.387 38.000 0.196 0.000 1.058 383 I HN -0.062 nan 8.210 nan 0.000 0.410 384 T N 1.376 115.931 114.554 0.002 0.000 2.746 384 T HA -0.118 4.232 4.350 0.000 0.000 0.267 384 T C 1.910 176.559 174.700 -0.084 0.000 1.039 384 T CA 1.583 63.664 62.100 -0.030 0.000 1.142 384 T CB -0.248 68.620 68.868 -0.000 0.000 0.866 384 T HN 0.448 nan 8.240 nan 0.000 0.444 385 A N 1.393 124.148 122.820 -0.108 0.000 2.066 385 A HA -0.007 4.313 4.320 0.000 0.000 0.218 385 A C 2.156 179.612 177.584 -0.214 0.000 1.157 385 A CA 0.980 52.938 52.037 -0.132 0.000 0.670 385 A CB -0.170 18.770 19.000 -0.100 0.000 0.804 385 A HN 0.416 nan 8.150 nan 0.000 0.453 386 N N -0.981 117.514 118.700 -0.341 0.000 2.460 386 N HA 0.037 4.777 4.740 0.000 0.000 0.193 386 N C 0.717 176.046 175.510 -0.301 0.000 1.080 386 N CA 0.427 53.238 53.050 -0.399 0.000 0.869 386 N CB 0.066 38.105 38.487 -0.745 0.000 1.201 386 N HN 0.321 nan 8.380 nan 0.000 0.457 387 S N 0.126 115.671 115.700 -0.258 0.000 2.566 387 S HA 0.120 4.590 4.470 0.000 0.000 0.280 387 S C 1.202 175.725 174.600 -0.130 0.000 1.343 387 S CA -0.096 58.002 58.200 -0.171 0.000 1.036 387 S CB 0.870 64.007 63.200 -0.106 0.000 0.866 387 S HN 0.125 nan 8.310 nan 0.000 0.526 388 S N 2.698 118.329 115.700 -0.115 0.000 2.502 388 S HA 0.191 4.661 4.470 0.000 0.000 0.228 388 S C 0.678 175.240 174.600 -0.062 0.000 1.061 388 S CA 0.035 58.178 58.200 -0.095 0.000 0.935 388 S CB 0.008 63.142 63.200 -0.111 0.000 0.809 388 S HN 0.595 nan 8.310 nan 0.000 0.510 389 K N 0.000 120.372 120.400 -0.047 0.000 2.780 389 K HA 0.000 4.320 4.320 0.000 0.000 0.191 389 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 389 K CB 0.000 32.501 32.500 0.001 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543