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 3m55_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIF DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPXXXX XPEAPEWYQV ELKAFQATQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.334 175.328 0.010 0.000 0.993 116 H CA 0.000 56.051 56.048 0.005 0.000 1.023 116 H CB 0.000 29.767 29.762 0.009 0.000 1.292 117 G N 0.573 109.378 108.800 0.009 0.000 2.400 117 G HA2 0.524 4.486 3.960 0.004 0.000 0.301 117 G HA3 0.524 4.486 3.960 0.004 0.000 0.301 117 G C -0.298 174.606 174.900 0.007 0.000 1.154 117 G CA 0.274 45.385 45.100 0.018 0.000 0.852 117 G HN 0.595 nan 8.290 nan 0.000 0.511 118 V N 0.704 120.632 119.914 0.024 0.000 2.539 118 V HA 0.420 4.542 4.120 0.004 0.000 0.292 118 V C 0.105 176.213 176.094 0.023 0.000 1.045 118 V CA -0.770 61.523 62.300 -0.011 0.000 0.945 118 V CB 1.375 33.201 31.823 0.004 0.000 0.993 118 V HN 0.881 nan 8.190 nan 0.000 0.464 119 C N 5.674 124.940 119.300 -0.057 0.000 2.456 119 C HA 0.768 5.230 4.460 0.004 0.000 0.325 119 C C -1.200 173.741 174.990 -0.083 0.000 1.217 119 C CA -0.779 58.240 59.018 0.003 0.000 1.687 119 C CB 0.416 28.133 27.740 -0.038 0.000 2.270 119 C HN 0.877 nan 8.230 nan 0.000 0.499 120 W N 5.487 126.749 121.300 -0.063 0.000 2.587 120 W HA 0.703 5.366 4.660 0.004 0.000 0.324 120 W C -0.354 176.080 176.519 -0.142 0.000 1.040 120 W CA -0.733 56.532 57.345 -0.132 0.000 1.222 120 W CB 0.959 30.391 29.460 -0.045 0.000 1.381 120 W HN 0.435 nan 8.180 nan 0.000 0.483 121 I N 4.201 124.717 120.570 -0.090 0.000 2.420 121 I HA 0.220 4.392 4.170 0.004 0.000 0.282 121 I C -0.981 174.946 176.117 -0.317 0.000 1.019 121 I CA -1.080 60.132 61.300 -0.148 0.000 1.130 121 I CB 0.670 38.539 38.000 -0.219 0.000 1.262 121 I HN 0.271 nan 8.210 nan 0.000 0.454 122 Y N 5.036 125.249 120.300 -0.146 0.000 2.310 122 Y HA 0.369 4.922 4.550 0.004 0.000 0.326 122 Y C 0.037 175.801 175.900 -0.228 0.000 1.151 122 Y CA -0.040 57.970 58.100 -0.150 0.000 1.195 122 Y CB 0.885 39.323 38.460 -0.036 0.000 1.210 122 Y HN 0.346 nan 8.280 nan 0.000 0.483 123 Y N 3.307 123.667 120.300 0.100 0.000 2.316 123 Y HA 0.175 4.728 4.550 0.004 0.000 0.324 123 Y C -1.180 174.757 175.900 0.062 0.000 1.267 123 Y CA -1.991 56.129 58.100 0.032 0.000 1.311 123 Y CB 0.225 38.641 38.460 -0.073 0.000 1.267 123 Y HN 0.507 nan 8.280 nan 0.000 0.516 124 P HA -0.178 nan 4.420 nan 0.000 0.219 124 P C 0.416 177.798 177.300 0.136 0.000 1.146 124 P CA 1.780 64.963 63.100 0.138 0.000 0.808 124 P CB 0.000 31.767 31.700 0.111 0.000 0.779 125 D N -2.282 118.190 120.400 0.120 0.000 2.363 125 D HA 0.071 4.713 4.640 0.004 0.000 0.220 125 D C 1.489 177.911 176.300 0.204 0.000 0.994 125 D CA 0.939 55.023 54.000 0.139 0.000 0.890 125 D CB -0.775 40.031 40.800 0.009 0.000 0.906 125 D HN 0.228 nan 8.370 nan 0.000 0.530 126 G N -0.965 107.969 108.800 0.223 0.000 2.213 126 G HA2 -0.163 3.799 3.960 0.004 0.000 0.226 126 G HA3 -0.163 3.799 3.960 0.004 0.000 0.226 126 G C 0.696 175.791 174.900 0.326 0.000 0.992 126 G CA -0.108 45.164 45.100 0.286 0.000 0.632 126 G HN 0.777 nan 8.290 nan 0.000 0.511 127 G N 0.107 109.040 108.800 0.222 0.000 2.636 127 G HA2 0.644 4.606 3.960 0.004 0.000 0.246 127 G HA3 0.644 4.606 3.960 0.004 0.000 0.246 127 G C 0.302 175.189 174.900 -0.022 0.000 1.216 127 G CA 1.212 46.355 45.100 0.073 0.000 0.854 127 G HN 1.775 nan 8.290 nan 0.000 0.572 128 S N -0.696 114.762 115.700 -0.403 0.000 2.570 128 S HA 0.645 5.118 4.470 0.004 0.000 0.270 128 S C -0.962 173.365 174.600 -0.455 0.000 1.149 128 S CA -0.973 56.900 58.200 -0.544 0.000 0.837 128 S CB 1.562 64.167 63.200 -0.993 0.000 1.124 128 S HN 0.532 nan 8.310 nan 0.000 0.465 129 L N 1.636 122.611 121.223 -0.413 0.000 2.309 129 L HA 0.857 5.200 4.340 0.004 0.000 0.282 129 L C -0.749 175.837 176.870 -0.474 0.000 1.036 129 L CA -0.997 53.608 54.840 -0.393 0.000 0.806 129 L CB 1.732 43.597 42.059 -0.324 0.000 1.220 129 L HN 0.639 nan 8.230 nan 0.000 0.429 130 V N 2.361 121.935 119.914 -0.566 0.000 2.760 130 V HA 1.001 5.123 4.120 0.004 0.000 0.309 130 V C -0.315 175.460 176.094 -0.532 0.000 1.077 130 V CA 0.284 62.143 62.300 -0.735 0.000 0.910 130 V CB 1.777 32.772 31.823 -1.380 0.000 1.008 130 V HN 0.921 nan 8.190 nan 0.000 0.424 131 G N 4.325 112.861 108.800 -0.439 0.000 2.315 131 G HA2 0.288 4.251 3.960 0.004 0.000 0.294 131 G HA3 0.288 4.251 3.960 0.004 0.000 0.294 131 G C -1.397 173.388 174.900 -0.191 0.000 1.300 131 G CA -0.795 44.141 45.100 -0.274 0.000 0.843 131 G HN 0.731 nan 8.290 nan 0.000 0.527 132 E N 0.089 120.215 120.200 -0.123 0.000 2.290 132 E HA 0.382 4.735 4.350 0.004 0.000 0.277 132 E C 0.808 177.358 176.600 -0.084 0.000 1.035 132 E CA -0.382 55.968 56.400 -0.082 0.000 0.873 132 E CB 1.798 31.467 29.700 -0.051 0.000 1.029 132 E HN 0.656 nan 8.360 nan 0.000 0.419 133 V N 0.929 120.801 119.914 -0.070 0.000 3.036 133 V HA 0.229 4.351 4.120 0.004 0.000 0.308 133 V C 0.343 176.410 176.094 -0.044 0.000 1.070 133 V CA -1.076 61.186 62.300 -0.063 0.000 1.056 133 V CB 1.160 32.949 31.823 -0.057 0.000 1.084 133 V HN 0.700 nan 8.190 nan 0.000 0.471 134 N N 1.423 120.100 118.700 -0.038 0.000 2.431 134 N HA 0.312 5.055 4.740 0.004 0.000 0.289 134 N C 1.117 176.614 175.510 -0.022 0.000 1.277 134 N CA 0.210 53.244 53.050 -0.027 0.000 0.972 134 N CB -0.051 38.422 38.487 -0.025 0.000 1.143 134 N HN 0.879 nan 8.380 nan 0.000 0.578 135 E N -1.007 119.183 120.200 -0.017 0.000 2.273 135 E HA -0.180 4.172 4.350 0.004 0.000 0.198 135 E C 0.455 177.047 176.600 -0.013 0.000 1.002 135 E CA 1.792 58.184 56.400 -0.013 0.000 0.828 135 E CB -0.857 28.837 29.700 -0.011 0.000 0.747 135 E HN 0.685 nan 8.360 nan 0.000 0.491 136 D N -1.187 119.204 120.400 -0.015 0.000 2.368 136 D HA 0.285 4.927 4.640 0.004 0.000 0.218 136 D C 1.114 177.403 176.300 -0.018 0.000 1.112 136 D CA 0.585 54.576 54.000 -0.015 0.000 0.834 136 D CB 0.500 41.291 40.800 -0.014 0.000 0.953 136 D HN 0.546 nan 8.370 nan 0.000 0.505 137 G N 1.867 110.654 108.800 -0.022 0.000 2.153 137 G HA2 -0.299 3.663 3.960 0.004 0.000 0.252 137 G HA3 -0.299 3.663 3.960 0.004 0.000 0.252 137 G C 0.045 174.924 174.900 -0.036 0.000 0.994 137 G CA 0.033 45.117 45.100 -0.027 0.000 0.698 137 G HN 0.353 nan 8.290 nan 0.000 0.521 138 E N -0.236 119.942 120.200 -0.035 0.000 2.266 138 E HA 0.477 4.829 4.350 0.004 0.000 0.277 138 E C 0.771 177.339 176.600 -0.053 0.000 1.018 138 E CA -0.865 55.511 56.400 -0.040 0.000 0.840 138 E CB 0.579 30.261 29.700 -0.029 0.000 1.082 138 E HN 0.065 nan 8.360 nan 0.000 0.395 139 M N 2.855 122.415 119.600 -0.066 0.000 3.254 139 M HA 0.103 4.585 4.480 0.004 0.000 0.257 139 M C -0.681 175.594 176.300 -0.042 0.000 1.490 139 M CA 0.550 55.794 55.300 -0.094 0.000 1.620 139 M CB -1.054 31.461 32.600 -0.142 0.000 1.157 139 M HN 0.343 nan 8.290 nan 0.000 0.541 140 T N 0.906 115.438 114.554 -0.037 0.000 2.881 140 T HA 0.815 5.167 4.350 0.004 0.000 0.291 140 T C 0.243 174.931 174.700 -0.020 0.000 0.990 140 T CA -0.596 61.500 62.100 -0.006 0.000 0.976 140 T CB 2.135 70.996 68.868 -0.010 0.000 0.970 140 T HN 0.819 nan 8.240 nan 0.000 0.438 141 G N 1.631 110.427 108.800 -0.006 0.000 2.324 141 G HA2 0.301 4.263 3.960 0.004 0.000 0.293 141 G HA3 0.301 4.263 3.960 0.004 0.000 0.293 141 G C -0.575 174.306 174.900 -0.032 0.000 1.297 141 G CA -0.614 44.469 45.100 -0.029 0.000 0.853 141 G HN 0.381 nan 8.290 nan 0.000 0.535 142 E N -0.413 119.751 120.200 -0.060 0.000 2.474 142 E HA 0.110 4.462 4.350 0.004 0.000 0.195 142 E C 0.681 177.156 176.600 -0.209 0.000 1.039 142 E CA 0.488 56.833 56.400 -0.092 0.000 0.881 142 E CB 0.619 30.284 29.700 -0.059 0.000 0.970 142 E HN 0.464 nan 8.360 nan 0.000 0.486 143 K N 0.968 121.237 120.400 -0.219 0.000 3.084 143 K HA 0.270 4.592 4.320 0.004 0.000 0.210 143 K C -0.252 176.164 176.600 -0.306 0.000 1.137 143 K CA -0.186 55.901 56.287 -0.334 0.000 1.010 143 K CB 1.128 33.617 32.500 -0.018 0.000 0.806 143 K HN -0.113 nan 8.250 nan 0.000 0.460 144 I N 1.442 121.788 120.570 -0.373 0.000 2.566 144 I HA 0.496 4.668 4.170 0.004 0.000 0.303 144 I C 0.256 175.997 176.117 -0.627 0.000 0.983 144 I CA -0.821 60.196 61.300 -0.473 0.000 1.235 144 I CB 1.395 39.065 38.000 -0.550 0.000 1.386 144 I HN 0.118 nan 8.210 nan 0.000 0.494 145 A N 5.075 127.513 122.820 -0.637 0.000 2.475 145 A HA 0.555 4.877 4.320 0.004 0.000 0.301 145 A C -1.543 175.746 177.584 -0.492 0.000 1.059 145 A CA -0.536 51.220 52.037 -0.469 0.000 0.710 145 A CB 1.355 20.164 19.000 -0.319 0.000 1.288 145 A HN 0.598 nan 8.150 nan 0.000 0.408 146 Y N 2.152 122.274 120.300 -0.297 0.000 2.313 146 Y HA 0.556 5.108 4.550 0.004 0.000 0.332 146 Y C -0.773 175.058 175.900 -0.115 0.000 1.071 146 Y CA -0.301 57.685 58.100 -0.189 0.000 1.169 146 Y CB 1.259 39.666 38.460 -0.087 0.000 1.192 146 Y HN 0.439 nan 8.280 nan 0.000 0.487 147 V N 7.905 127.303 119.914 -0.860 0.000 2.409 147 V HA 0.229 4.351 4.120 0.004 0.000 0.291 147 V C -0.549 175.115 176.094 -0.718 0.000 1.020 147 V CA -1.020 61.019 62.300 -0.435 0.000 0.848 147 V CB 0.497 32.300 31.823 -0.034 0.000 0.990 147 V HN 0.734 nan 8.190 nan 0.000 0.430 148 Y N 5.662 125.804 120.300 -0.263 0.000 2.335 148 Y HA 0.148 4.700 4.550 0.004 0.000 0.348 148 Y C -1.113 174.809 175.900 0.036 0.000 1.280 148 Y CA -0.969 57.097 58.100 -0.056 0.000 1.504 148 Y CB 0.269 38.741 38.460 0.020 0.000 1.366 148 Y HN 0.454 nan 8.280 nan 0.000 0.621 149 P HA -0.104 nan 4.420 nan 0.000 0.234 149 P C 0.268 177.765 177.300 0.330 0.000 1.167 149 P CA 1.288 64.571 63.100 0.306 0.000 0.763 149 P CB -0.008 31.907 31.700 0.359 0.000 0.835 150 D N -0.474 120.181 120.400 0.426 0.000 2.363 150 D HA -0.121 4.522 4.640 0.004 0.000 0.226 150 D C 0.434 176.891 176.300 0.261 0.000 1.020 150 D CA 0.140 54.355 54.000 0.359 0.000 0.892 150 D CB -0.890 40.151 40.800 0.401 0.000 0.900 150 D HN 0.147 nan 8.370 nan 0.000 0.531 151 E N -2.133 118.226 120.200 0.265 0.000 2.971 151 E HA -0.313 4.039 4.350 0.004 0.000 0.278 151 E C 1.207 177.943 176.600 0.227 0.000 1.009 151 E CA 0.919 57.457 56.400 0.230 0.000 0.862 151 E CB -1.583 28.219 29.700 0.171 0.000 1.436 151 E HN 0.639 nan 8.360 nan 0.000 0.434 152 R N -0.426 120.229 120.500 0.259 0.000 2.871 152 R HA 0.141 4.483 4.340 0.004 0.000 0.176 152 R C 1.025 177.495 176.300 0.283 0.000 0.830 152 R CA 1.054 57.295 56.100 0.236 0.000 1.160 152 R CB 0.029 30.438 30.300 0.181 0.000 1.614 152 R HN 0.041 nan 8.270 nan 0.000 0.596 153 T N 1.481 116.232 114.554 0.329 0.000 2.832 153 T HA 0.694 5.046 4.350 0.004 0.000 0.296 153 T C -0.192 174.790 174.700 0.470 0.000 0.968 153 T CA 0.420 62.728 62.100 0.348 0.000 1.107 153 T CB 1.242 70.285 68.868 0.292 0.000 0.916 153 T HN 0.778 nan 8.240 nan 0.000 0.517 154 A N 3.216 126.268 122.820 0.386 0.000 2.498 154 A HA 0.803 5.125 4.320 0.004 0.000 0.298 154 A C -1.299 176.429 177.584 0.239 0.000 1.075 154 A CA -0.869 51.343 52.037 0.292 0.000 0.714 154 A CB 1.269 20.384 19.000 0.192 0.000 1.299 154 A HN 0.785 nan 8.150 nan 0.000 0.407 155 L N 1.826 123.177 121.223 0.213 0.000 2.316 155 L HA 0.469 4.811 4.340 0.004 0.000 0.280 155 L C -1.206 175.795 176.870 0.218 0.000 1.006 155 L CA -0.454 54.526 54.840 0.234 0.000 0.836 155 L CB 1.255 43.455 42.059 0.236 0.000 1.221 155 L HN 0.780 nan 8.230 nan 0.000 0.418 156 Y N 3.012 123.304 120.300 -0.014 0.000 2.376 156 Y HA 0.824 5.377 4.550 0.004 0.000 0.340 156 Y C 0.255 176.178 175.900 0.038 0.000 0.965 156 Y CA 0.105 58.114 58.100 -0.151 0.000 1.078 156 Y CB 1.941 40.101 38.460 -0.500 0.000 1.193 156 Y HN 0.666 nan 8.280 nan 0.000 0.452 157 G N 4.897 113.435 108.800 -0.437 0.000 2.553 157 G HA2 -0.003 3.959 3.960 0.004 0.000 0.106 157 G HA3 -0.003 3.959 3.960 0.004 0.000 0.106 157 G C -1.562 173.297 174.900 -0.067 0.000 1.126 157 G CA -0.998 43.908 45.100 -0.322 0.000 1.075 157 G HN 0.621 nan 8.290 nan 0.000 0.472 158 K N 0.471 120.848 120.400 -0.039 0.000 2.276 158 K HA 0.635 4.958 4.320 0.004 0.000 0.285 158 K C -1.398 175.185 176.600 -0.028 0.000 1.062 158 K CA -0.302 55.979 56.287 -0.011 0.000 0.918 158 K CB 0.210 32.669 32.500 -0.068 0.000 1.055 158 K HN 0.196 nan 8.250 nan 0.000 0.477 159 F N 4.043 123.924 119.950 -0.115 0.000 2.577 159 F HA 0.511 5.040 4.527 0.004 0.000 0.318 159 F C -0.113 175.638 175.800 -0.081 0.000 1.065 159 F CA -0.865 57.080 58.000 -0.092 0.000 0.929 159 F CB 1.582 40.518 39.000 -0.107 0.000 1.237 159 F HN 0.257 nan 8.300 nan 0.000 0.468 160 I N 1.810 122.428 120.570 0.080 0.000 2.439 160 I HA 0.216 4.389 4.170 0.004 0.000 0.285 160 I C -0.676 175.452 176.117 0.018 0.000 1.021 160 I CA -0.609 60.709 61.300 0.029 0.000 1.091 160 I CB 1.554 39.550 38.000 -0.008 0.000 1.242 160 I HN 0.613 nan 8.210 nan 0.000 0.439 161 D N 5.384 125.791 120.400 0.011 0.000 2.701 161 D HA -0.206 4.436 4.640 0.004 0.000 0.235 161 D C 1.131 177.428 176.300 -0.004 0.000 1.155 161 D CA 1.736 55.730 54.000 -0.009 0.000 0.649 161 D CB -0.648 40.138 40.800 -0.023 0.000 1.050 161 D HN 1.115 nan 8.370 nan 0.000 0.425 162 G N -0.195 108.634 108.800 0.048 0.000 2.179 162 G HA2 -0.364 3.599 3.960 0.004 0.000 0.260 162 G HA3 -0.364 3.599 3.960 0.004 0.000 0.260 162 G C 0.094 175.089 174.900 0.159 0.000 0.977 162 G CA 0.508 45.664 45.100 0.093 0.000 0.641 162 G HN 0.731 nan 8.290 nan 0.000 0.533 163 E N 0.305 120.525 120.200 0.033 0.000 2.200 163 E HA 0.534 4.887 4.350 0.004 0.000 0.283 163 E C 0.645 177.115 176.600 -0.216 0.000 1.015 163 E CA -0.876 55.431 56.400 -0.155 0.000 0.819 163 E CB 0.358 29.910 29.700 -0.246 0.000 1.081 163 E HN 0.343 nan 8.360 nan 0.000 0.397 164 M N 6.710 126.060 119.600 -0.418 0.000 2.292 164 M HA 0.050 4.532 4.480 0.004 0.000 0.342 164 M C -0.034 175.998 176.300 -0.447 0.000 1.538 164 M CA -0.293 54.413 55.300 -0.989 0.000 1.163 164 M CB 0.430 32.601 32.600 -0.714 0.000 1.823 164 M HN 0.682 nan 8.290 nan 0.000 0.462 165 I N 2.805 123.099 120.570 -0.461 0.000 2.628 165 I HA 0.121 4.293 4.170 0.004 0.000 0.255 165 I C 0.615 176.639 176.117 -0.154 0.000 1.119 165 I CA 1.123 62.306 61.300 -0.196 0.000 1.448 165 I CB -0.558 37.352 38.000 -0.149 0.000 1.133 165 I HN 0.695 nan 8.210 nan 0.000 0.438 166 E N 0.937 121.009 120.200 -0.214 0.000 2.542 166 E HA 0.454 4.806 4.350 0.004 0.000 0.298 166 E C -0.669 175.865 176.600 -0.111 0.000 0.980 166 E CA -0.243 56.089 56.400 -0.113 0.000 0.792 166 E CB 1.134 30.785 29.700 -0.083 0.000 1.463 166 E HN 0.199 nan 8.360 nan 0.000 0.389 167 G N 4.014 112.786 108.800 -0.045 0.000 2.384 167 G HA2 0.340 4.302 3.960 0.004 0.000 0.316 167 G HA3 0.340 4.302 3.960 0.004 0.000 0.316 167 G C -0.556 174.468 174.900 0.208 0.000 1.160 167 G CA -0.550 44.602 45.100 0.087 0.000 0.936 167 G HN 0.292 nan 8.290 nan 0.000 0.455 168 K N 1.823 122.338 120.400 0.192 0.000 2.130 168 K HA 0.299 4.621 4.320 0.004 0.000 0.268 168 K C -0.399 176.357 176.600 0.261 0.000 0.983 168 K CA -0.894 55.519 56.287 0.210 0.000 0.893 168 K CB 2.383 34.979 32.500 0.160 0.000 1.066 168 K HN 0.352 nan 8.250 nan 0.000 0.450 169 L N 2.506 123.913 121.223 0.306 0.000 2.499 169 L HA 0.166 4.508 4.340 0.004 0.000 0.273 169 L C -0.574 176.411 176.870 0.190 0.000 1.195 169 L CA 0.920 55.932 54.840 0.285 0.000 0.882 169 L CB 0.138 42.388 42.059 0.319 0.000 1.133 169 L HN 0.833 nan 8.230 nan 0.000 0.483 170 A N 3.156 126.079 122.820 0.172 0.000 2.569 170 A HA 0.842 5.164 4.320 0.004 0.000 0.290 170 A C -0.734 176.974 177.584 0.206 0.000 1.136 170 A CA -0.570 51.551 52.037 0.141 0.000 0.710 170 A CB 1.465 20.474 19.000 0.015 0.000 1.303 170 A HN 0.586 nan 8.150 nan 0.000 0.413 171 T N 1.354 116.047 114.554 0.231 0.000 2.807 171 T HA 0.481 4.833 4.350 0.004 0.000 0.279 171 T C -0.423 174.467 174.700 0.316 0.000 0.993 171 T CA -0.234 62.012 62.100 0.244 0.000 0.970 171 T CB 1.032 69.995 68.868 0.158 0.000 0.950 171 T HN 0.589 nan 8.240 nan 0.000 0.441 172 L N 4.979 126.391 121.223 0.315 0.000 2.369 172 L HA 0.218 4.561 4.340 0.004 0.000 0.279 172 L C 0.958 177.860 176.870 0.053 0.000 1.108 172 L CA -0.469 54.449 54.840 0.129 0.000 0.852 172 L CB 0.252 42.407 42.059 0.160 0.000 1.169 172 L HN 0.664 nan 8.230 nan 0.000 0.452 173 M N 2.439 122.035 119.600 -0.007 0.000 2.447 173 M HA 0.154 4.636 4.480 0.004 0.000 0.266 173 M C 0.666 176.955 176.300 -0.019 0.000 1.120 173 M CA 0.529 55.835 55.300 0.009 0.000 1.166 173 M CB -0.571 32.040 32.600 0.018 0.000 1.349 173 M HN 0.714 nan 8.290 nan 0.000 0.463 174 S N -1.022 114.646 115.700 -0.052 0.000 2.611 174 S HA 0.578 5.050 4.470 0.004 0.000 0.268 174 S C -0.802 173.757 174.600 -0.067 0.000 1.156 174 S CA -0.800 57.356 58.200 -0.074 0.000 0.817 174 S CB 2.210 65.331 63.200 -0.132 0.000 1.122 174 S HN 0.096 nan 8.310 nan 0.000 0.466 175 T N 1.988 116.513 114.554 -0.048 0.000 2.841 175 T HA 0.682 5.034 4.350 0.004 0.000 0.283 175 T C -1.570 173.099 174.700 -0.053 0.000 1.000 175 T CA -0.698 61.418 62.100 0.027 0.000 0.977 175 T CB 1.456 70.392 68.868 0.113 0.000 0.979 175 T HN 0.602 nan 8.240 nan 0.000 0.446 176 E N 2.209 122.389 120.200 -0.033 0.000 2.216 176 E HA 0.350 4.703 4.350 0.004 0.000 0.260 176 E C -0.295 176.338 176.600 0.055 0.000 0.880 176 E CA -0.649 55.713 56.400 -0.063 0.000 0.765 176 E CB 1.768 31.346 29.700 -0.203 0.000 1.174 176 E HN 0.687 nan 8.360 nan 0.000 0.417 177 E N 1.376 121.597 120.200 0.036 0.000 2.586 177 E HA -0.270 4.083 4.350 0.004 0.000 0.259 177 E C 0.866 177.526 176.600 0.100 0.000 1.107 177 E CA 1.220 57.654 56.400 0.056 0.000 0.754 177 E CB -1.641 28.093 29.700 0.056 0.000 1.335 177 E HN 1.056 nan 8.360 nan 0.000 0.411 178 G N -0.654 108.221 108.800 0.125 0.000 2.217 178 G HA2 -0.430 3.533 3.960 0.004 0.000 0.246 178 G HA3 -0.430 3.533 3.960 0.004 0.000 0.246 178 G C 0.370 175.506 174.900 0.395 0.000 0.990 178 G CA 0.199 45.445 45.100 0.243 0.000 0.627 178 G HN 0.427 nan 8.290 nan 0.000 0.522 179 R N 2.024 122.676 120.500 0.254 0.000 2.265 179 R HA 0.481 4.823 4.340 0.004 0.000 0.314 179 R C -2.314 174.123 176.300 0.228 0.000 1.053 179 R CA -1.710 54.508 56.100 0.197 0.000 0.931 179 R CB 1.175 31.565 30.300 0.150 0.000 1.024 179 R HN 0.161 nan 8.270 nan 0.000 0.457 180 P HA 0.126 nan 4.420 nan 0.000 0.279 180 P C -1.376 175.711 177.300 -0.355 0.000 1.239 180 P CA -0.287 62.709 63.100 -0.173 0.000 0.789 180 P CB 1.044 32.442 31.700 -0.504 0.000 0.933 181 H N 1.955 120.717 119.070 -0.514 0.000 2.587 181 H HA 0.475 5.033 4.556 0.004 0.000 0.325 181 H C -0.329 174.705 175.328 -0.490 0.000 1.012 181 H CA -0.112 55.703 56.048 -0.388 0.000 1.213 181 H CB 0.161 29.820 29.762 -0.172 0.000 1.431 181 H HN 0.232 nan 8.280 nan 0.000 0.492 182 F N 0.615 120.505 119.950 -0.099 0.000 2.440 182 F HA 0.335 4.864 4.527 0.004 0.000 0.328 182 F C 0.661 176.392 175.800 -0.116 0.000 1.070 182 F CA -0.829 57.083 58.000 -0.148 0.000 1.011 182 F CB 1.362 40.125 39.000 -0.395 0.000 1.226 182 F HN 0.434 nan 8.300 nan 0.000 0.491 183 E N 1.907 122.198 120.200 0.151 0.000 2.176 183 E HA 0.465 4.817 4.350 0.004 0.000 0.267 183 E C -1.573 175.079 176.600 0.086 0.000 0.893 183 E CA -0.897 55.554 56.400 0.087 0.000 0.761 183 E CB 1.220 30.967 29.700 0.078 0.000 1.133 183 E HN 0.432 nan 8.360 nan 0.000 0.409 184 L N 3.903 125.160 121.223 0.056 0.000 2.426 184 L HA 0.178 4.520 4.340 0.004 0.000 0.271 184 L C 0.577 177.496 176.870 0.082 0.000 1.169 184 L CA 0.346 55.229 54.840 0.072 0.000 0.836 184 L CB 0.476 42.581 42.059 0.076 0.000 1.112 184 L HN 0.616 nan 8.230 nan 0.000 0.465 185 M N 4.381 124.040 119.600 0.098 0.000 2.241 185 M HA 0.290 4.772 4.480 0.004 0.000 0.335 185 M C -1.926 174.421 176.300 0.078 0.000 1.122 185 M CA -1.658 53.697 55.300 0.092 0.000 1.164 185 M CB 0.324 32.991 32.600 0.111 0.000 1.459 185 M HN 0.356 nan 8.290 nan 0.000 0.461 186 P HA 0.436 nan 4.420 nan 0.000 0.274 186 P C 0.211 177.543 177.300 0.054 0.000 1.246 186 P CA 0.141 63.273 63.100 0.053 0.000 0.795 186 P CB 0.595 32.321 31.700 0.044 0.000 1.006 187 G N 1.131 109.956 108.800 0.042 0.000 2.512 187 G HA2 -0.112 3.850 3.960 0.004 0.000 0.210 187 G HA3 -0.112 3.850 3.960 0.004 0.000 0.210 187 G C -0.737 174.181 174.900 0.031 0.000 1.295 187 G CA -0.008 45.112 45.100 0.034 0.000 0.934 187 G HN 0.930 nan 8.290 nan 0.000 0.554 188 N N -0.759 117.950 118.700 0.017 0.000 2.651 188 N HA 0.349 5.091 4.740 0.004 0.000 0.277 188 N C -0.565 174.924 175.510 -0.036 0.000 1.787 188 N CA 0.163 53.215 53.050 0.002 0.000 0.818 188 N CB 0.776 39.260 38.487 -0.005 0.000 1.316 188 N HN 0.599 nan 8.380 nan 0.000 0.503 189 S N 0.494 116.182 115.700 -0.020 0.000 2.430 189 S HA 0.375 4.847 4.470 0.004 0.000 0.282 189 S C 0.129 174.614 174.600 -0.192 0.000 1.186 189 S CA -0.340 57.789 58.200 -0.118 0.000 1.060 189 S CB 0.684 63.926 63.200 0.071 0.000 0.966 189 S HN 0.278 nan 8.310 nan 0.000 0.501 190 V N 4.505 124.162 119.914 -0.428 0.000 2.823 190 V HA 0.612 4.735 4.120 0.004 0.000 0.312 190 V C -1.222 174.506 176.094 -0.609 0.000 1.072 190 V CA -0.818 61.296 62.300 -0.309 0.000 0.937 190 V CB 1.554 33.303 31.823 -0.123 0.000 1.013 190 V HN 0.786 nan 8.190 nan 0.000 0.430 191 Y N 1.817 122.136 120.300 0.032 0.000 2.553 191 Y HA 0.784 5.336 4.550 0.004 0.000 0.347 191 Y C -0.082 175.819 175.900 0.002 0.000 1.019 191 Y CA -0.930 57.168 58.100 -0.003 0.000 1.032 191 Y CB 2.011 40.445 38.460 -0.044 0.000 1.284 191 Y HN 0.933 nan 8.280 nan 0.000 0.466 192 H N -1.347 117.738 119.070 0.025 0.000 2.985 192 H HA 0.526 5.085 4.556 0.004 0.000 0.360 192 H C -1.569 173.747 175.328 -0.020 0.000 1.221 192 H CA -1.400 54.621 56.048 -0.045 0.000 1.121 192 H CB 1.147 30.872 29.762 -0.061 0.000 1.854 192 H HN 0.514 nan 8.280 nan 0.000 0.551 193 F N 1.949 121.817 119.950 -0.138 0.000 2.602 193 F HA 0.183 4.712 4.527 0.004 0.000 0.385 193 F C -0.113 175.602 175.800 -0.141 0.000 1.063 193 F CA 0.453 58.364 58.000 -0.150 0.000 1.233 193 F CB 0.319 39.269 39.000 -0.083 0.000 1.067 193 F HN 0.803 nan 8.300 nan 0.000 0.564 194 D N 5.073 124.992 120.400 -0.801 0.000 3.220 194 D HA 0.057 4.700 4.640 0.004 0.000 0.309 194 D C -0.666 175.324 176.300 -0.517 0.000 1.276 194 D CA -0.426 53.229 54.000 -0.575 0.000 0.736 194 D CB -0.052 40.421 40.800 -0.545 0.000 1.304 194 D HN 0.540 nan 8.370 nan 0.000 0.582 195 K N 0.839 120.752 120.400 -0.812 0.000 2.448 195 K HA 0.199 4.521 4.320 0.004 0.000 0.278 195 K C 0.521 176.989 176.600 -0.220 0.000 1.009 195 K CA -0.159 55.857 56.287 -0.453 0.000 0.995 195 K CB 0.521 32.757 32.500 -0.439 0.000 0.917 195 K HN 0.351 nan 8.250 nan 0.000 0.481 196 S N 2.280 117.907 115.700 -0.123 0.000 2.589 196 S HA 0.095 4.567 4.470 0.004 0.000 0.265 196 S C 0.404 174.943 174.600 -0.102 0.000 1.342 196 S CA -0.187 57.944 58.200 -0.114 0.000 1.005 196 S CB 0.984 64.107 63.200 -0.127 0.000 0.909 196 S HN 0.747 nan 8.310 nan 0.000 0.555 197 T N -1.640 112.855 114.554 -0.100 0.000 2.768 197 T HA 0.481 4.833 4.350 0.004 0.000 0.268 197 T C 1.119 175.767 174.700 -0.086 0.000 0.969 197 T CA -0.325 61.728 62.100 -0.078 0.000 1.008 197 T CB 0.449 69.279 68.868 -0.063 0.000 1.371 197 T HN 0.459 nan 8.240 nan 0.000 0.587 198 S N 0.557 116.215 115.700 -0.070 0.000 2.423 198 S HA -0.020 4.452 4.470 0.004 0.000 0.231 198 S C 1.913 176.468 174.600 -0.075 0.000 1.014 198 S CA 1.309 59.466 58.200 -0.072 0.000 0.965 198 S CB -0.476 62.691 63.200 -0.056 0.000 0.785 198 S HN 0.873 nan 8.310 nan 0.000 0.495 199 S N -1.833 113.826 115.700 -0.069 0.000 2.604 199 S HA 0.247 4.720 4.470 0.004 0.000 0.235 199 S C 0.257 174.809 174.600 -0.079 0.000 1.043 199 S CA -0.486 57.679 58.200 -0.059 0.000 0.997 199 S CB 0.022 63.202 63.200 -0.034 0.000 0.956 199 S HN 0.404 nan 8.310 nan 0.000 0.535 200 C N 1.502 120.740 119.300 -0.104 0.000 2.301 200 C HA 0.646 5.108 4.460 0.004 0.000 0.323 200 C C 1.461 176.335 174.990 -0.194 0.000 1.265 200 C CA -1.027 57.913 59.018 -0.129 0.000 1.503 200 C CB -0.358 27.334 27.740 -0.081 0.000 2.195 200 C HN 0.699 nan 8.230 nan 0.000 0.477 201 I N 3.961 124.337 120.570 -0.323 0.000 2.500 201 I HA 0.116 4.289 4.170 0.004 0.000 0.252 201 I C 0.802 176.807 176.117 -0.187 0.000 1.142 201 I CA 1.198 62.265 61.300 -0.387 0.000 1.451 201 I CB 0.186 37.717 38.000 -0.782 0.000 1.093 201 I HN 0.727 nan 8.210 nan 0.000 0.430 202 S N -2.136 113.498 115.700 -0.109 0.000 2.580 202 S HA 0.159 4.632 4.470 0.004 0.000 0.281 202 S C 0.413 175.021 174.600 0.013 0.000 1.129 202 S CA -0.350 57.861 58.200 0.018 0.000 0.862 202 S CB 1.244 64.549 63.200 0.175 0.000 1.090 202 S HN 0.114 nan 8.310 nan 0.000 0.451 203 T N 2.702 117.269 114.554 0.021 0.000 2.995 203 T HA 0.130 4.483 4.350 0.004 0.000 0.269 203 T C 0.426 175.167 174.700 0.068 0.000 1.091 203 T CA 0.775 62.905 62.100 0.050 0.000 1.128 203 T CB -0.322 68.603 68.868 0.096 0.000 0.891 203 T HN 0.581 nan 8.240 nan 0.000 0.492 204 N N 0.662 119.406 118.700 0.072 0.000 2.752 204 N HA 0.387 5.130 4.740 0.004 0.000 0.260 204 N C 0.694 176.262 175.510 0.097 0.000 1.562 204 N CA -0.071 53.024 53.050 0.075 0.000 0.788 204 N CB 1.402 39.922 38.487 0.055 0.000 1.192 204 N HN 0.138 nan 8.380 nan 0.000 0.503 205 A N 0.553 123.452 122.820 0.132 0.000 2.024 205 A HA -0.074 4.248 4.320 0.004 0.000 0.220 205 A C 1.703 179.314 177.584 0.046 0.000 1.164 205 A CA 1.100 53.247 52.037 0.184 0.000 0.643 205 A CB -0.133 19.062 19.000 0.325 0.000 0.806 205 A HN 0.496 nan 8.150 nan 0.000 0.451 206 L N -1.062 120.196 121.223 0.059 0.000 2.640 206 L HA 0.258 4.601 4.340 0.004 0.000 0.230 206 L C 0.190 177.076 176.870 0.026 0.000 1.123 206 L CA -0.393 54.466 54.840 0.032 0.000 0.900 206 L CB 0.168 42.261 42.059 0.055 0.000 1.146 206 L HN 0.314 nan 8.230 nan 0.000 0.484 207 L N 2.496 123.743 121.223 0.040 0.000 2.283 207 L HA 0.456 4.798 4.340 0.004 0.000 0.287 207 L C -2.381 174.559 176.870 0.116 0.000 1.073 207 L CA -1.709 53.174 54.840 0.072 0.000 0.822 207 L CB 0.340 42.439 42.059 0.065 0.000 1.186 207 L HN -0.214 nan 8.230 nan 0.000 0.436 208 P HA 0.086 nan 4.420 nan 0.000 0.274 208 P C -1.062 176.378 177.300 0.234 0.000 1.237 208 P CA -0.350 62.833 63.100 0.137 0.000 0.793 208 P CB 0.494 32.260 31.700 0.110 0.000 0.977 209 D N 2.411 122.960 120.400 0.249 0.000 2.351 209 D HA 0.037 4.680 4.640 0.004 0.000 0.251 209 D C -1.437 174.976 176.300 0.189 0.000 1.137 209 D CA -1.750 52.412 54.000 0.271 0.000 0.879 209 D CB 0.998 42.093 40.800 0.491 0.000 1.181 209 D HN 0.164 nan 8.370 nan 0.000 0.448 210 P HA -0.138 nan 4.420 nan 0.000 0.222 210 P C 1.341 178.633 177.300 -0.013 0.000 1.153 210 P CA 0.706 63.842 63.100 0.060 0.000 0.798 210 P CB 0.056 31.794 31.700 0.063 0.000 0.796 211 Y N 1.733 121.863 120.300 -0.283 0.000 2.184 211 Y HA -0.117 4.435 4.550 0.004 0.000 0.290 211 Y C 2.683 178.517 175.900 -0.110 0.000 1.129 211 Y CA 1.823 59.716 58.100 -0.344 0.000 1.144 211 Y CB -0.489 37.442 38.460 -0.882 0.000 0.995 211 Y HN -0.113 nan 8.280 nan 0.000 0.513 212 E N -0.448 119.844 120.200 0.154 0.000 2.110 212 E HA -0.194 4.158 4.350 0.004 0.000 0.193 212 E C 2.151 178.727 176.600 -0.040 0.000 0.988 212 E CA 1.448 57.860 56.400 0.019 0.000 0.804 212 E CB -0.185 29.605 29.700 0.150 0.000 0.745 212 E HN 0.473 nan 8.360 nan 0.000 0.458 213 S N 0.715 116.423 115.700 0.013 0.000 2.419 213 S HA -0.112 4.360 4.470 0.004 0.000 0.233 213 S C 1.418 176.008 174.600 -0.017 0.000 1.016 213 S CA 0.879 59.090 58.200 0.018 0.000 0.974 213 S CB -0.088 63.140 63.200 0.047 0.000 0.786 213 S HN 0.292 nan 8.310 nan 0.000 0.492 214 E N 0.496 120.646 120.200 -0.082 0.000 2.478 214 E HA 0.113 4.466 4.350 0.004 0.000 0.194 214 E C 1.659 178.190 176.600 -0.115 0.000 1.045 214 E CA 0.274 56.617 56.400 -0.095 0.000 0.868 214 E CB 0.120 29.744 29.700 -0.126 0.000 0.885 214 E HN 0.439 nan 8.360 nan 0.000 0.505 215 R N -0.044 120.366 120.500 -0.150 0.000 2.287 215 R HA 0.124 4.466 4.340 0.004 0.000 0.197 215 R C 0.745 177.009 176.300 -0.060 0.000 0.900 215 R CA 0.253 56.266 56.100 -0.145 0.000 1.052 215 R CB 1.127 31.261 30.300 -0.277 0.000 1.117 215 R HN -0.001 nan 8.270 nan 0.000 0.568 216 V N -2.016 117.881 119.914 -0.029 0.000 3.130 216 V HA 0.674 4.796 4.120 0.004 0.000 0.310 216 V C -1.361 174.797 176.094 0.106 0.000 1.158 216 V CA -1.290 61.000 62.300 -0.017 0.000 1.029 216 V CB 1.737 33.501 31.823 -0.098 0.000 1.057 216 V HN 0.213 nan 8.190 nan 0.000 0.436 217 Y N -0.185 120.137 120.300 0.037 0.000 2.625 217 Y HA 0.902 5.455 4.550 0.004 0.000 0.338 217 Y C -1.169 174.792 175.900 0.102 0.000 1.123 217 Y CA -1.535 56.590 58.100 0.041 0.000 1.046 217 Y CB 1.530 40.000 38.460 0.017 0.000 1.299 217 Y HN 0.530 nan 8.280 nan 0.000 0.464 218 V N 2.269 122.310 119.914 0.211 0.000 2.481 218 V HA 0.906 5.028 4.120 0.004 0.000 0.286 218 V C 0.066 176.315 176.094 0.258 0.000 1.042 218 V CA 0.243 62.640 62.300 0.161 0.000 0.928 218 V CB 0.513 32.388 31.823 0.086 0.000 0.986 218 V HN 1.179 nan 8.190 nan 0.000 0.462 219 A N 3.251 126.230 122.820 0.264 0.000 2.529 219 A HA 0.851 5.173 4.320 0.004 0.000 0.296 219 A C -0.166 177.545 177.584 0.211 0.000 1.205 219 A CA -0.092 52.042 52.037 0.160 0.000 0.671 219 A CB 0.747 19.726 19.000 -0.035 0.000 1.301 219 A HN 0.995 nan 8.150 nan 0.000 0.450 220 E N 0.202 120.469 120.200 0.111 0.000 2.415 220 E HA 0.457 4.809 4.350 0.004 0.000 0.263 220 E C 0.447 177.198 176.600 0.251 0.000 0.995 220 E CA 0.457 56.934 56.400 0.129 0.000 0.915 220 E CB 0.301 30.037 29.700 0.061 0.000 0.951 220 E HN 1.569 nan 8.360 nan 0.000 0.449 221 S N 1.368 117.185 115.700 0.195 0.000 2.573 221 S HA 0.148 4.620 4.470 0.004 0.000 0.277 221 S C 1.146 175.846 174.600 0.167 0.000 1.346 221 S CA -0.222 58.080 58.200 0.169 0.000 1.034 221 S CB 0.095 63.296 63.200 0.002 0.000 0.879 221 S HN 0.567 nan 8.310 nan 0.000 0.528 222 L N 3.209 124.530 121.223 0.164 0.000 2.509 222 L HA 0.251 4.593 4.340 0.004 0.000 0.222 222 L C 0.354 177.242 176.870 0.030 0.000 1.123 222 L CA 0.217 55.119 54.840 0.103 0.000 0.856 222 L CB -0.297 41.833 42.059 0.118 0.000 0.985 222 L HN 0.568 nan 8.230 nan 0.000 0.456 223 I N 0.031 120.596 120.570 -0.009 0.000 2.496 223 I HA -0.029 4.143 4.170 0.004 0.000 0.285 223 I C 1.027 177.130 176.117 -0.022 0.000 1.080 223 I CA 0.074 61.355 61.300 -0.032 0.000 1.404 223 I CB 1.236 39.189 38.000 -0.078 0.000 1.403 223 I HN -0.051 nan 8.210 nan 0.000 0.539 224 S N 4.210 119.905 115.700 -0.008 0.000 2.546 224 S HA -0.033 4.439 4.470 0.004 0.000 0.290 224 S C 0.934 175.524 174.600 -0.017 0.000 1.262 224 S CA 0.390 58.589 58.200 -0.002 0.000 1.083 224 S CB -0.143 63.064 63.200 0.011 0.000 0.859 224 S HN 0.809 nan 8.310 nan 0.000 0.495 225 S N 2.105 117.796 115.700 -0.016 0.000 3.361 225 S HA -0.222 4.250 4.470 0.004 0.000 0.288 225 S C 0.728 175.285 174.600 -0.072 0.000 1.269 225 S CA 0.731 58.915 58.200 -0.026 0.000 0.976 225 S CB -1.721 61.473 63.200 -0.010 0.000 1.162 225 S HN 1.136 nan 8.310 nan 0.000 0.643 226 A N 0.142 122.910 122.820 -0.087 0.000 2.308 226 A HA 0.614 4.937 4.320 0.004 0.000 0.217 226 A C 1.689 179.209 177.584 -0.107 0.000 1.216 226 A CA 1.042 52.986 52.037 -0.155 0.000 0.864 226 A CB -0.515 18.380 19.000 -0.176 0.000 0.902 226 A HN 2.028 nan 8.150 nan 0.000 0.499 227 G N 0.068 108.840 108.800 -0.048 0.000 2.531 227 G HA2 -0.260 3.702 3.960 0.004 0.000 0.274 227 G HA3 -0.260 3.702 3.960 0.004 0.000 0.274 227 G C -0.127 174.782 174.900 0.015 0.000 1.159 227 G CA 0.234 45.329 45.100 -0.010 0.000 0.969 227 G HN 0.560 nan 8.290 nan 0.000 0.554 228 E N 0.672 120.888 120.200 0.025 0.000 2.318 228 E HA 0.532 4.884 4.350 0.004 0.000 0.265 228 E C 0.557 177.168 176.600 0.018 0.000 1.069 228 E CA 0.118 56.550 56.400 0.054 0.000 0.893 228 E CB 1.287 31.022 29.700 0.059 0.000 1.076 228 E HN 0.906 nan 8.360 nan 0.000 0.414 229 G N 0.586 109.419 108.800 0.055 0.000 2.798 229 G HA2 0.526 4.489 3.960 0.004 0.000 0.286 229 G HA3 0.526 4.489 3.960 0.004 0.000 0.286 229 G C -1.822 172.986 174.900 -0.154 0.000 1.389 229 G CA -0.624 44.406 45.100 -0.117 0.000 0.894 229 G HN 0.295 nan 8.290 nan 0.000 0.488 230 L N -0.250 120.740 121.223 -0.388 0.000 2.322 230 L HA 0.842 5.185 4.340 0.004 0.000 0.281 230 L C -1.503 174.990 176.870 -0.628 0.000 1.014 230 L CA -0.809 53.827 54.840 -0.340 0.000 0.815 230 L CB 1.140 43.042 42.059 -0.262 0.000 1.247 230 L HN 0.360 nan 8.230 nan 0.000 0.421 231 F N 1.910 121.566 119.950 -0.491 0.000 2.563 231 F HA 0.472 5.001 4.527 0.004 0.000 0.316 231 F C 0.453 175.953 175.800 -0.501 0.000 1.076 231 F CA -0.610 57.042 58.000 -0.579 0.000 0.921 231 F CB 2.197 40.612 39.000 -0.976 0.000 1.209 231 F HN 0.383 nan 8.300 nan 0.000 0.462 232 S N 1.585 117.233 115.700 -0.086 0.000 2.528 232 S HA 0.158 4.631 4.470 0.004 0.000 0.277 232 S C 1.055 175.731 174.600 0.126 0.000 1.297 232 S CA -0.351 57.839 58.200 -0.017 0.000 1.052 232 S CB 0.614 63.807 63.200 -0.012 0.000 0.917 232 S HN 0.714 nan 8.310 nan 0.000 0.492 233 K N 2.143 122.641 120.400 0.163 0.000 2.228 233 K HA 0.055 4.377 4.320 0.004 0.000 0.202 233 K C 0.576 177.241 176.600 0.107 0.000 1.051 233 K CA 0.817 57.241 56.287 0.229 0.000 0.960 233 K CB 0.098 32.691 32.500 0.155 0.000 0.743 233 K HN 0.645 nan 8.250 nan 0.000 0.458 234 V N -4.239 115.708 119.914 0.055 0.000 3.181 234 V HA 0.667 4.789 4.120 0.004 0.000 0.308 234 V C -1.158 174.946 176.094 0.017 0.000 1.214 234 V CA -1.494 60.822 62.300 0.026 0.000 1.053 234 V CB 1.529 33.353 31.823 0.003 0.000 1.069 234 V HN -0.071 nan 8.190 nan 0.000 0.441 235 A N 1.459 124.287 122.820 0.013 0.000 2.409 235 A HA 0.761 5.084 4.320 0.004 0.000 0.262 235 A C 0.055 177.642 177.584 0.004 0.000 1.113 235 A CA 0.270 52.313 52.037 0.009 0.000 0.790 235 A CB 0.104 19.110 19.000 0.010 0.000 1.046 235 A HN 2.248 nan 8.150 nan 0.000 0.496 236 V N 0.496 120.411 119.914 0.002 0.000 3.102 236 V HA 0.966 5.088 4.120 0.004 0.000 0.312 236 V C 0.478 176.577 176.094 0.009 0.000 1.135 236 V CA -0.206 62.098 62.300 0.005 0.000 1.022 236 V CB 1.254 33.077 31.823 0.001 0.000 1.056 236 V HN 1.242 nan 8.190 nan 0.000 0.436 237 G N 0.785 109.596 108.800 0.018 0.000 2.588 237 G HA2 0.649 4.611 3.960 0.004 0.000 0.281 237 G HA3 0.649 4.611 3.960 0.004 0.000 0.281 237 G C -2.629 172.283 174.900 0.020 0.000 1.236 237 G CA -1.513 43.598 45.100 0.018 0.000 0.969 237 G HN 0.777 nan 8.290 nan 0.000 0.504 238 P HA 0.035 nan 4.420 nan 0.000 0.269 238 P C 0.124 177.446 177.300 0.036 0.000 1.217 238 P CA 0.148 63.260 63.100 0.021 0.000 0.783 238 P CB 0.511 32.222 31.700 0.018 0.000 0.898 239 N N -1.434 117.290 118.700 0.041 0.000 2.829 239 N HA -0.124 4.618 4.740 0.004 0.000 0.250 239 N C -1.098 174.466 175.510 0.091 0.000 1.090 239 N CA 1.014 54.102 53.050 0.064 0.000 0.781 239 N CB -1.853 36.671 38.487 0.063 0.000 1.124 239 N HN 0.369 nan 8.380 nan 0.000 0.559 240 T N 0.259 114.861 114.554 0.080 0.000 2.744 240 T HA 0.438 4.791 4.350 0.004 0.000 0.291 240 T C 0.352 175.124 174.700 0.119 0.000 0.957 240 T CA -0.484 61.682 62.100 0.110 0.000 1.002 240 T CB 1.591 70.503 68.868 0.074 0.000 0.919 240 T HN 0.050 nan 8.240 nan 0.000 0.468 241 V N 5.852 125.886 119.914 0.200 0.000 2.479 241 V HA 0.070 4.192 4.120 0.004 0.000 0.281 241 V C 0.890 177.072 176.094 0.148 0.000 1.031 241 V CA 0.203 62.606 62.300 0.173 0.000 1.038 241 V CB 0.614 32.586 31.823 0.248 0.000 0.981 241 V HN 0.884 nan 8.190 nan 0.000 0.478 242 M N 2.647 122.225 119.600 -0.036 0.000 2.740 242 M HA 0.241 4.723 4.480 0.004 0.000 0.253 242 M C 0.687 176.839 176.300 -0.246 0.000 1.341 242 M CA 0.674 55.905 55.300 -0.114 0.000 1.176 242 M CB 0.527 33.059 32.600 -0.113 0.000 1.310 242 M HN 0.650 nan 8.290 nan 0.000 0.531 243 S N -0.628 114.848 115.700 -0.372 0.000 2.550 243 S HA 0.687 5.159 4.470 0.004 0.000 0.270 243 S C -1.859 172.413 174.600 -0.547 0.000 1.145 243 S CA -0.637 57.305 58.200 -0.431 0.000 0.852 243 S CB 1.139 64.223 63.200 -0.192 0.000 1.119 243 S HN 0.101 nan 8.310 nan 0.000 0.465 244 F N 2.270 122.250 119.950 0.050 0.000 2.450 244 F HA 0.452 4.981 4.527 0.004 0.000 0.332 244 F C -0.448 175.369 175.800 0.029 0.000 1.093 244 F CA -0.721 57.293 58.000 0.024 0.000 1.003 244 F CB 1.331 40.341 39.000 0.017 0.000 1.151 244 F HN 0.626 nan 8.300 nan 0.000 0.474 245 Y N 3.320 123.711 120.300 0.151 0.000 2.944 245 Y HA 0.270 4.823 4.550 0.004 0.000 0.335 245 Y C -0.182 175.671 175.900 -0.078 0.000 1.075 245 Y CA -0.838 57.299 58.100 0.061 0.000 1.240 245 Y CB 0.025 38.531 38.460 0.076 0.000 1.167 245 Y HN 0.635 nan 8.280 nan 0.000 0.555 246 N N 2.210 120.846 118.700 -0.107 0.000 2.476 246 N HA 0.753 5.495 4.740 0.004 0.000 0.275 246 N C -0.309 175.075 175.510 -0.209 0.000 1.190 246 N CA 0.367 53.226 53.050 -0.318 0.000 0.977 246 N CB 1.515 39.405 38.487 -0.994 0.000 1.200 246 N HN 0.706 nan 8.380 nan 0.000 0.515 247 G N -0.765 107.896 108.800 -0.232 0.000 2.349 247 G HA2 0.334 4.297 3.960 0.004 0.000 0.294 247 G HA3 0.334 4.297 3.960 0.004 0.000 0.294 247 G C -1.024 173.732 174.900 -0.240 0.000 1.380 247 G CA -0.278 44.649 45.100 -0.288 0.000 0.811 247 G HN 0.735 nan 8.290 nan 0.000 0.519 248 V N -1.732 118.032 119.914 -0.250 0.000 3.185 248 V HA 0.716 4.838 4.120 0.004 0.000 0.305 248 V C 0.181 176.188 176.094 -0.145 0.000 1.090 248 V CA -0.593 61.594 62.300 -0.189 0.000 1.107 248 V CB 0.832 32.549 31.823 -0.177 0.000 1.061 248 V HN 0.736 nan 8.190 nan 0.000 0.480 249 R N 3.338 123.766 120.500 -0.120 0.000 2.288 249 R HA 0.746 5.088 4.340 0.004 0.000 0.326 249 R C -0.261 175.976 176.300 -0.105 0.000 0.959 249 R CA -0.323 55.712 56.100 -0.109 0.000 0.834 249 R CB 1.285 31.535 30.300 -0.083 0.000 1.157 249 R HN 0.922 nan 8.270 nan 0.000 0.470 250 I N -1.963 118.530 120.570 -0.128 0.000 3.294 250 I HA 0.640 4.812 4.170 0.004 0.000 0.311 250 I C 0.099 176.126 176.117 -0.149 0.000 1.111 250 I CA -1.087 60.141 61.300 -0.121 0.000 0.976 250 I CB 2.262 40.192 38.000 -0.118 0.000 1.260 250 I HN 0.395 nan 8.210 nan 0.000 0.474 251 T N -2.340 112.141 114.554 -0.123 0.000 2.918 251 T HA 0.342 4.694 4.350 0.004 0.000 0.283 251 T C 0.882 175.492 174.700 -0.150 0.000 1.001 251 T CA -0.334 61.699 62.100 -0.112 0.000 1.041 251 T CB 0.886 69.728 68.868 -0.043 0.000 1.028 251 T HN 0.618 nan 8.240 nan 0.000 0.511 252 H N 0.676 119.704 119.070 -0.070 0.000 2.421 252 H HA -0.081 4.477 4.556 0.004 0.000 0.298 252 H C 2.211 177.488 175.328 -0.086 0.000 1.087 252 H CA 1.961 57.961 56.048 -0.081 0.000 1.330 252 H CB 0.104 29.825 29.762 -0.068 0.000 1.388 252 H HN 0.687 nan 8.280 nan 0.000 0.526 253 Q N 0.702 120.526 119.800 0.040 0.000 2.061 253 Q HA -0.160 4.182 4.340 0.004 0.000 0.204 253 Q C 2.330 178.303 176.000 -0.045 0.000 0.984 253 Q CA 1.633 57.432 55.803 -0.007 0.000 0.846 253 Q CB -0.123 28.610 28.738 -0.009 0.000 0.902 253 Q HN 0.572 nan 8.270 nan 0.000 0.421 254 E N 0.044 120.208 120.200 -0.059 0.000 2.077 254 E HA -0.176 4.176 4.350 0.004 0.000 0.193 254 E C 1.782 178.319 176.600 -0.106 0.000 0.989 254 E CA 1.315 57.669 56.400 -0.076 0.000 0.800 254 E CB 0.100 29.753 29.700 -0.078 0.000 0.746 254 E HN 0.193 nan 8.360 nan 0.000 0.452 255 V N 1.529 121.365 119.914 -0.129 0.000 2.379 255 V HA -0.190 3.932 4.120 0.004 0.000 0.245 255 V C 1.650 177.613 176.094 -0.218 0.000 1.044 255 V CA 2.030 64.223 62.300 -0.179 0.000 1.036 255 V CB -0.398 31.305 31.823 -0.201 0.000 0.664 255 V HN 0.271 nan 8.190 nan 0.000 0.453 256 D N 0.186 120.490 120.400 -0.160 0.000 2.277 256 D HA -0.057 4.585 4.640 0.004 0.000 0.208 256 D C 2.108 178.311 176.300 -0.162 0.000 0.962 256 D CA 1.416 55.311 54.000 -0.175 0.000 0.865 256 D CB -0.052 40.695 40.800 -0.088 0.000 0.939 256 D HN 0.593 nan 8.370 nan 0.000 0.510 257 S N -0.157 115.469 115.700 -0.124 0.000 2.614 257 S HA 0.099 4.572 4.470 0.004 0.000 0.230 257 S C 0.635 175.174 174.600 -0.102 0.000 0.952 257 S CA -0.696 57.446 58.200 -0.096 0.000 0.949 257 S CB 0.085 63.246 63.200 -0.065 0.000 0.786 257 S HN 0.224 nan 8.310 nan 0.000 0.478 258 R N -0.326 120.088 120.500 -0.144 0.000 2.888 258 R HA 0.596 4.939 4.340 0.004 0.000 0.266 258 R C -1.777 174.421 176.300 -0.170 0.000 1.020 258 R CA -0.810 55.213 56.100 -0.128 0.000 0.963 258 R CB 0.411 30.644 30.300 -0.111 0.000 1.197 258 R HN -0.075 nan 8.270 nan 0.000 0.481 259 D N 0.625 120.965 120.400 -0.101 0.000 2.382 259 D HA 0.007 4.649 4.640 0.004 0.000 0.240 259 D C 0.369 176.627 176.300 -0.071 0.000 1.146 259 D CA -0.122 53.841 54.000 -0.061 0.000 0.897 259 D CB 0.420 41.228 40.800 0.014 0.000 1.197 259 D HN 0.541 nan 8.370 nan 0.000 0.432 260 W N 1.411 122.687 121.300 -0.039 0.000 2.350 260 W HA -0.185 4.477 4.660 0.004 0.000 0.289 260 W C 2.212 178.732 176.519 0.001 0.000 1.215 260 W CA 1.097 58.414 57.345 -0.047 0.000 1.236 260 W CB -0.091 29.323 29.460 -0.076 0.000 1.130 260 W HN 0.543 nan 8.180 nan 0.000 0.541 261 A N -0.452 122.511 122.820 0.239 0.000 2.076 261 A HA -0.152 4.171 4.320 0.004 0.000 0.220 261 A C 1.760 179.423 177.584 0.131 0.000 1.160 261 A CA 1.219 53.363 52.037 0.178 0.000 0.653 261 A CB -0.692 18.382 19.000 0.122 0.000 0.801 261 A HN 0.367 nan 8.150 nan 0.000 0.455 262 L N -1.027 120.244 121.223 0.080 0.000 2.607 262 L HA 0.135 4.477 4.340 0.004 0.000 0.228 262 L C 0.481 177.366 176.870 0.026 0.000 1.123 262 L CA -0.006 54.854 54.840 0.033 0.000 0.890 262 L CB -0.042 42.008 42.059 -0.015 0.000 1.103 262 L HN 0.231 nan 8.230 nan 0.000 0.468 263 N N 0.313 119.056 118.700 0.071 0.000 2.389 263 N HA 0.121 4.864 4.740 0.004 0.000 0.260 263 N C 1.483 177.150 175.510 0.262 0.000 1.191 263 N CA 0.216 53.296 53.050 0.050 0.000 0.885 263 N CB 1.076 39.411 38.487 -0.254 0.000 1.162 263 N HN 0.138 nan 8.380 nan 0.000 0.512 264 G N 0.871 109.827 108.800 0.261 0.000 2.422 264 G HA2 -0.188 3.775 3.960 0.004 0.000 0.218 264 G HA3 -0.188 3.775 3.960 0.004 0.000 0.218 264 G C 1.240 176.300 174.900 0.267 0.000 1.140 264 G CA 0.542 45.836 45.100 0.323 0.000 0.775 264 G HN 0.236 nan 8.290 nan 0.000 0.545 265 N N 0.227 119.031 118.700 0.173 0.000 2.187 265 N HA 0.096 4.839 4.740 0.004 0.000 0.212 265 N C 0.305 175.898 175.510 0.137 0.000 1.152 265 N CA 0.150 53.302 53.050 0.169 0.000 0.872 265 N CB 0.627 39.179 38.487 0.107 0.000 1.025 265 N HN 0.303 nan 8.380 nan 0.000 0.514 266 T N -0.140 114.451 114.554 0.062 0.000 2.870 266 T HA 0.385 4.737 4.350 0.004 0.000 0.300 266 T C 0.028 174.646 174.700 -0.137 0.000 0.989 266 T CA -0.473 61.601 62.100 -0.043 0.000 1.139 266 T CB 1.348 70.167 68.868 -0.081 0.000 0.920 266 T HN -0.003 nan 8.240 nan 0.000 0.537 267 L N 2.656 123.705 121.223 -0.290 0.000 2.406 267 L HA 0.575 4.917 4.340 0.004 0.000 0.272 267 L C 0.052 176.701 176.870 -0.369 0.000 0.980 267 L CA -0.429 54.102 54.840 -0.513 0.000 0.831 267 L CB 2.152 43.560 42.059 -1.085 0.000 1.253 267 L HN 0.834 nan 8.230 nan 0.000 0.406 268 S N 3.312 118.859 115.700 -0.255 0.000 2.537 268 S HA 0.174 4.646 4.470 0.004 0.000 0.286 268 S C 0.738 175.242 174.600 -0.160 0.000 1.299 268 S CA -0.120 57.999 58.200 -0.134 0.000 1.067 268 S CB 0.383 63.608 63.200 0.043 0.000 0.864 268 S HN 0.725 nan 8.310 nan 0.000 0.494 269 L N 4.768 125.922 121.223 -0.115 0.000 2.269 269 L HA 0.417 4.759 4.340 0.004 0.000 0.200 269 L C 0.240 177.104 176.870 -0.009 0.000 1.069 269 L CA 1.497 56.289 54.840 -0.081 0.000 0.804 269 L CB -0.147 41.865 42.059 -0.077 0.000 0.987 269 L HN 0.871 nan 8.230 nan 0.000 0.468 270 D N -3.736 116.689 120.400 0.040 0.000 2.946 270 D HA 0.111 4.754 4.640 0.004 0.000 0.337 270 D C 0.423 176.807 176.300 0.140 0.000 1.332 270 D CA -0.425 53.614 54.000 0.065 0.000 0.935 270 D CB -0.138 40.686 40.800 0.041 0.000 1.440 270 D HN -0.228 nan 8.370 nan 0.000 0.540 271 E N -1.046 119.199 120.200 0.074 0.000 2.418 271 E HA 0.026 4.379 4.350 0.004 0.000 0.197 271 E C 1.315 177.984 176.600 0.115 0.000 1.026 271 E CA 1.462 57.881 56.400 0.031 0.000 0.862 271 E CB -0.029 29.656 29.700 -0.024 0.000 0.799 271 E HN 0.689 nan 8.360 nan 0.000 0.518 272 E N 0.181 120.465 120.200 0.140 0.000 2.413 272 E HA 0.083 4.436 4.350 0.004 0.000 0.203 272 E C 0.689 177.337 176.600 0.081 0.000 0.957 272 E CA 0.326 56.800 56.400 0.123 0.000 0.950 272 E CB 0.389 30.119 29.700 0.050 0.000 0.957 272 E HN 0.011 nan 8.360 nan 0.000 0.497 273 T N 0.096 114.661 114.554 0.019 0.000 2.861 273 T HA 0.595 4.947 4.350 0.004 0.000 0.287 273 T C -0.884 173.650 174.700 -0.277 0.000 1.003 273 T CA -0.401 61.626 62.100 -0.121 0.000 0.977 273 T CB 1.873 70.700 68.868 -0.068 0.000 0.996 273 T HN 0.114 nan 8.240 nan 0.000 0.448 274 V N 3.954 123.650 119.914 -0.363 0.000 2.495 274 V HA 0.496 4.618 4.120 0.004 0.000 0.298 274 V C -0.076 175.880 176.094 -0.230 0.000 1.031 274 V CA -0.889 61.194 62.300 -0.363 0.000 0.871 274 V CB 1.615 33.175 31.823 -0.439 0.000 0.988 274 V HN 0.797 nan 8.190 nan 0.000 0.432 275 I N 3.988 124.434 120.570 -0.207 0.000 2.395 275 I HA 0.399 4.572 4.170 0.004 0.000 0.289 275 I C -0.386 175.663 176.117 -0.113 0.000 1.023 275 I CA 0.202 61.413 61.300 -0.149 0.000 1.350 275 I CB 1.273 39.194 38.000 -0.132 0.000 1.409 275 I HN 0.601 nan 8.210 nan 0.000 0.507 276 D N 4.658 124.999 120.400 -0.099 0.000 2.671 276 D HA 0.450 5.093 4.640 0.004 0.000 0.232 276 D C -1.218 174.998 176.300 -0.141 0.000 1.114 276 D CA -0.319 53.634 54.000 -0.079 0.000 0.858 276 D CB 2.552 43.293 40.800 -0.098 0.000 1.544 276 D HN 0.081 nan 8.370 nan 0.000 0.471 277 V N 4.693 124.517 119.914 -0.151 0.000 2.276 277 V HA 0.375 4.498 4.120 0.004 0.000 0.268 277 V C -2.092 173.905 176.094 -0.162 0.000 1.032 277 V CA -1.207 60.906 62.300 -0.313 0.000 0.810 277 V CB 0.875 32.331 31.823 -0.611 0.000 1.060 277 V HN 0.441 nan 8.190 nan 0.000 0.446 278 P HA 0.263 nan 4.420 nan 0.000 0.276 278 P C -0.018 177.292 177.300 0.017 0.000 1.244 278 P CA -0.425 62.668 63.100 -0.012 0.000 0.801 278 P CB 1.067 32.772 31.700 0.009 0.000 1.006 279 E N 1.974 122.166 120.200 -0.012 0.000 2.481 279 E HA -0.028 4.324 4.350 0.004 0.000 0.263 279 E C -1.358 175.184 176.600 -0.097 0.000 0.992 279 E CA -0.847 55.532 56.400 -0.034 0.000 0.938 279 E CB 0.111 29.813 29.700 0.003 0.000 0.933 279 E HN 0.409 nan 8.360 nan 0.000 0.453 280 P HA 0.024 nan 4.420 nan 0.000 0.263 280 P C -0.132 177.087 177.300 -0.135 0.000 1.448 280 P CA 0.316 63.355 63.100 -0.101 0.000 0.983 280 P CB 0.103 31.723 31.700 -0.133 0.000 1.481 281 Y N 1.529 121.817 120.300 -0.020 0.000 2.578 281 Y HA -0.053 4.499 4.550 0.004 0.000 0.297 281 Y C 2.193 178.040 175.900 -0.087 0.000 1.176 281 Y CA 0.370 58.438 58.100 -0.054 0.000 1.315 281 Y CB -0.638 37.666 38.460 -0.260 0.000 1.031 281 Y HN 0.116 nan 8.280 nan 0.000 0.524 282 N N -0.450 118.211 118.700 -0.066 0.000 2.521 282 N HA -0.122 4.621 4.740 0.004 0.000 0.188 282 N C -0.446 174.953 175.510 -0.186 0.000 1.146 282 N CA 0.615 53.592 53.050 -0.122 0.000 0.893 282 N CB -0.481 37.879 38.487 -0.211 0.000 0.975 282 N HN 0.298 nan 8.380 nan 0.000 0.451 283 H N 0.726 119.884 119.070 0.147 0.000 2.459 283 H HA 0.147 4.705 4.556 0.004 0.000 0.332 283 H C 1.370 176.796 175.328 0.163 0.000 1.094 283 H CA -0.564 55.559 56.048 0.125 0.000 1.224 283 H CB 2.681 32.480 29.762 0.062 0.000 1.449 283 H HN -0.056 nan 8.280 nan 0.000 0.484 284 V N 1.338 121.398 119.914 0.244 0.000 2.720 284 V HA -0.200 3.922 4.120 0.004 0.000 0.256 284 V C 1.837 178.021 176.094 0.151 0.000 1.082 284 V CA 1.834 64.244 62.300 0.183 0.000 1.101 284 V CB -0.716 31.180 31.823 0.122 0.000 0.693 284 V HN 0.680 nan 8.190 nan 0.000 0.479 285 S N -0.829 114.961 115.700 0.150 0.000 2.515 285 S HA 0.017 4.489 4.470 0.004 0.000 0.231 285 S C 1.789 176.461 174.600 0.120 0.000 0.987 285 S CA 0.619 58.882 58.200 0.105 0.000 0.936 285 S CB -0.257 62.982 63.200 0.066 0.000 0.766 285 S HN 0.607 nan 8.310 nan 0.000 0.528 286 K N -0.390 120.117 120.400 0.177 0.000 2.365 286 K HA 0.305 4.627 4.320 0.004 0.000 0.195 286 K C -0.698 176.122 176.600 0.366 0.000 1.079 286 K CA 0.301 56.709 56.287 0.201 0.000 0.979 286 K CB 0.364 32.928 32.500 0.107 0.000 0.929 286 K HN 0.569 nan 8.250 nan 0.000 0.523 287 Y N 0.190 120.615 120.300 0.208 0.000 2.358 287 Y HA 0.167 4.720 4.550 0.004 0.000 0.324 287 Y C -0.344 175.653 175.900 0.161 0.000 1.123 287 Y CA -1.419 56.800 58.100 0.199 0.000 1.067 287 Y CB 0.997 39.594 38.460 0.228 0.000 1.230 287 Y HN 0.117 nan 8.280 nan 0.000 0.429 288 C N 2.730 121.761 119.300 -0.448 0.000 3.596 288 C HA 0.706 5.168 4.460 0.004 0.000 0.268 288 C C 1.626 176.394 174.990 -0.369 0.000 1.912 288 C CA 0.352 59.191 59.018 -0.298 0.000 1.721 288 C CB -0.506 27.195 27.740 -0.064 0.000 3.328 288 C HN 0.941 nan 8.230 nan 0.000 0.500 289 A N 1.957 124.336 122.820 -0.736 0.000 1.969 289 A HA 0.344 4.666 4.320 0.004 0.000 0.218 289 A C 1.246 178.831 177.584 0.001 0.000 1.169 289 A CA 1.753 53.654 52.037 -0.226 0.000 0.635 289 A CB -0.417 18.544 19.000 -0.065 0.000 0.810 289 A HN 1.264 nan 8.150 nan 0.000 0.445 290 S N -2.771 112.803 115.700 -0.210 0.000 2.618 290 S HA 0.702 5.174 4.470 0.004 0.000 0.277 290 S C -0.365 174.289 174.600 0.090 0.000 1.138 290 S CA -0.633 57.580 58.200 0.022 0.000 0.844 290 S CB 1.300 64.415 63.200 -0.142 0.000 1.127 290 S HN 0.190 nan 8.310 nan 0.000 0.474 291 L N 0.780 122.007 121.223 0.007 0.000 3.259 291 L HA 0.389 4.732 4.340 0.004 0.000 0.292 291 L C 1.987 178.645 176.870 -0.352 0.000 1.219 291 L CA -0.045 54.679 54.840 -0.193 0.000 1.035 291 L CB 0.140 42.115 42.059 -0.140 0.000 1.424 291 L HN 0.950 nan 8.230 nan 0.000 0.603 292 G N 0.243 108.909 108.800 -0.223 0.000 2.471 292 G HA2 -0.234 3.728 3.960 0.004 0.000 0.219 292 G HA3 -0.234 3.728 3.960 0.004 0.000 0.219 292 G C 1.350 176.020 174.900 -0.383 0.000 1.125 292 G CA 0.708 45.700 45.100 -0.181 0.000 0.775 292 G HN 0.600 nan 8.290 nan 0.000 0.548 293 H N -0.053 118.560 119.070 -0.763 0.000 2.559 293 H HA 0.186 4.744 4.556 0.004 0.000 0.273 293 H C 1.350 176.602 175.328 -0.126 0.000 1.000 293 H CA 0.770 56.492 56.048 -0.543 0.000 1.195 293 H CB 0.086 29.539 29.762 -0.514 0.000 1.368 293 H HN 0.177 nan 8.280 nan 0.000 0.592 294 K N 0.982 121.078 120.400 -0.507 0.000 2.393 294 K HA 0.264 4.587 4.320 0.004 0.000 0.193 294 K C 0.662 177.187 176.600 -0.125 0.000 1.026 294 K CA 0.331 56.453 56.287 -0.275 0.000 1.064 294 K CB 0.497 32.805 32.500 -0.319 0.000 0.833 294 K HN 0.299 nan 8.250 nan 0.000 0.521 295 A N 2.472 125.254 122.820 -0.063 0.000 2.404 295 A HA 0.175 4.497 4.320 0.004 0.000 0.273 295 A C 0.170 177.828 177.584 0.124 0.000 1.144 295 A CA -0.366 51.654 52.037 -0.027 0.000 0.806 295 A CB 0.052 19.044 19.000 -0.014 0.000 1.080 295 A HN 0.123 nan 8.150 nan 0.000 0.509 296 N N 0.667 119.356 118.700 -0.018 0.000 2.424 296 N HA 0.160 4.903 4.740 0.004 0.000 0.257 296 N C -0.111 175.310 175.510 -0.148 0.000 1.250 296 N CA 0.012 53.043 53.050 -0.031 0.000 0.946 296 N CB 0.433 38.823 38.487 -0.162 0.000 1.175 296 N HN 0.862 nan 8.380 nan 0.000 0.477 297 H N -0.988 117.744 119.070 -0.562 0.000 2.525 297 H HA 0.395 4.953 4.556 0.004 0.000 0.339 297 H C -0.664 174.379 175.328 -0.475 0.000 1.109 297 H CA 0.040 55.606 56.048 -0.803 0.000 1.352 297 H CB 0.679 29.773 29.762 -1.113 0.000 1.461 297 H HN 0.296 nan 8.280 nan 0.000 0.533 298 S N 3.613 118.503 115.700 -1.349 0.000 2.540 298 S HA 0.230 4.702 4.470 0.004 0.000 0.275 298 S C -0.181 173.653 174.600 -1.276 0.000 1.123 298 S CA -0.767 56.799 58.200 -1.057 0.000 0.907 298 S CB 0.447 63.348 63.200 -0.498 0.000 1.081 298 S HN 0.637 nan 8.310 nan 0.000 0.476 299 F N 1.963 121.477 119.950 -0.727 0.000 2.780 299 F HA 0.124 4.653 4.527 0.003 0.000 0.299 299 F C 1.858 177.273 175.800 -0.642 0.000 1.146 299 F CA 0.534 58.067 58.000 -0.777 0.000 1.428 299 F CB 0.429 38.599 39.000 -1.383 0.000 1.115 299 F HN 0.648 nan 8.300 nan 0.000 0.583 300 T N -0.703 113.687 114.554 -0.274 0.000 3.427 300 T HA 0.340 4.692 4.350 0.004 0.000 0.306 300 T C -2.492 172.110 174.700 -0.164 0.000 1.733 300 T CA -1.939 60.079 62.100 -0.138 0.000 1.599 300 T CB 0.268 69.120 68.868 -0.025 0.000 0.964 300 T HN -0.191 nan 8.240 nan 0.000 0.701 301 P HA 0.342 nan 4.420 nan 0.000 0.279 301 P C -0.059 177.152 177.300 -0.148 0.000 1.252 301 P CA -0.516 62.453 63.100 -0.218 0.000 0.811 301 P CB 1.052 32.600 31.700 -0.253 0.000 1.035 302 N N -0.690 117.920 118.700 -0.151 0.000 2.236 302 N HA 0.088 4.830 4.740 0.004 0.000 0.196 302 N C -0.263 175.180 175.510 -0.113 0.000 1.114 302 N CA -0.036 52.946 53.050 -0.112 0.000 0.859 302 N CB -0.449 37.977 38.487 -0.102 0.000 0.982 302 N HN 0.203 nan 8.380 nan 0.000 0.493 303 C N 0.381 119.589 119.300 -0.152 0.000 2.971 303 C HA 0.785 5.248 4.460 0.004 0.000 0.310 303 C C -0.149 174.726 174.990 -0.192 0.000 1.285 303 C CA -1.242 57.682 59.018 -0.157 0.000 1.593 303 C CB 1.132 28.758 27.740 -0.190 0.000 2.076 303 C HN 0.445 nan 8.230 nan 0.000 0.472 304 I N -1.607 118.863 120.570 -0.166 0.000 3.002 304 I HA 0.758 4.930 4.170 0.004 0.000 0.310 304 I C -1.184 174.823 176.117 -0.183 0.000 1.087 304 I CA -0.542 60.658 61.300 -0.165 0.000 1.017 304 I CB 1.026 39.009 38.000 -0.028 0.000 1.226 304 I HN 0.340 nan 8.210 nan 0.000 0.443 305 F N 1.609 121.585 119.950 0.044 0.000 2.399 305 F HA 0.555 5.084 4.527 0.004 0.000 0.342 305 F C 0.260 176.102 175.800 0.070 0.000 1.106 305 F CA 0.254 58.285 58.000 0.052 0.000 1.196 305 F CB 0.571 39.578 39.000 0.012 0.000 1.163 305 F HN 0.485 nan 8.300 nan 0.000 0.547 306 D N 1.636 122.220 120.400 0.307 0.000 2.661 306 D HA 0.350 4.993 4.640 0.004 0.000 0.228 306 D C -0.677 175.781 176.300 0.264 0.000 1.183 306 D CA -0.567 53.578 54.000 0.242 0.000 0.844 306 D CB 1.831 42.767 40.800 0.226 0.000 1.555 306 D HN 0.111 nan 8.370 nan 0.000 0.453 307 M N 1.528 121.255 119.600 0.212 0.000 2.252 307 M HA 0.246 4.728 4.480 0.004 0.000 0.333 307 M C -0.327 176.156 176.300 0.304 0.000 1.111 307 M CA 0.200 55.621 55.300 0.202 0.000 1.140 307 M CB -0.232 32.443 32.600 0.125 0.000 1.538 307 M HN 0.383 nan 8.290 nan 0.000 0.448 308 F N 1.065 121.093 119.950 0.130 0.000 2.596 308 F HA 0.489 5.018 4.527 0.004 0.000 0.311 308 F C -1.160 174.652 175.800 0.019 0.000 1.116 308 F CA -0.842 57.241 58.000 0.137 0.000 0.957 308 F CB 1.370 40.546 39.000 0.294 0.000 1.250 308 F HN 0.188 nan 8.300 nan 0.000 0.444 309 V N 5.946 125.503 119.914 -0.595 0.000 2.318 309 V HA 0.261 4.384 4.120 0.004 0.000 0.271 309 V C -0.285 175.500 176.094 -0.514 0.000 1.030 309 V CA -0.492 61.474 62.300 -0.556 0.000 0.844 309 V CB 0.656 31.826 31.823 -1.088 0.000 1.015 309 V HN 0.661 nan 8.190 nan 0.000 0.460 310 H N 8.269 127.245 119.070 -0.156 0.000 2.463 310 H HA 0.380 4.938 4.556 0.004 0.000 0.332 310 H C -1.786 173.316 175.328 -0.376 0.000 1.127 310 H CA -2.011 53.908 56.048 -0.214 0.000 1.238 310 H CB 2.895 32.623 29.762 -0.056 0.000 1.478 310 H HN 0.314 nan 8.280 nan 0.000 0.499 311 P HA -0.074 nan 4.420 nan 0.000 0.223 311 P C 1.302 178.540 177.300 -0.103 0.000 1.151 311 P CA 0.899 63.725 63.100 -0.457 0.000 0.787 311 P CB 0.730 31.974 31.700 -0.760 0.000 0.788 312 R N -0.719 119.727 120.500 -0.090 0.000 2.103 312 R HA 0.124 4.467 4.340 0.004 0.000 0.212 312 R C 2.121 178.244 176.300 -0.295 0.000 1.107 312 R CA 0.604 56.538 56.100 -0.277 0.000 1.025 312 R CB -0.411 29.518 30.300 -0.618 0.000 0.929 312 R HN 0.055 nan 8.270 nan 0.000 0.456 313 F N 0.852 120.800 119.950 -0.004 0.000 2.664 313 F HA 0.279 4.809 4.527 0.004 0.000 0.296 313 F C 1.492 177.279 175.800 -0.020 0.000 1.125 313 F CA 0.264 58.173 58.000 -0.151 0.000 1.444 313 F CB 0.324 39.144 39.000 -0.300 0.000 1.114 313 F HN 0.397 nan 8.300 nan 0.000 0.576 314 G N 0.597 109.575 108.800 0.297 0.000 2.593 314 G HA2 -0.241 3.722 3.960 0.004 0.000 0.237 314 G HA3 -0.241 3.722 3.960 0.004 0.000 0.237 314 G C -2.917 172.091 174.900 0.182 0.000 1.312 314 G CA -1.171 44.120 45.100 0.319 0.000 0.896 314 G HN -0.005 nan 8.290 nan 0.000 0.574 315 P HA 0.516 nan 4.420 nan 0.000 0.281 315 P C 0.265 177.629 177.300 0.107 0.000 1.286 315 P CA 0.113 63.262 63.100 0.082 0.000 0.772 315 P CB 0.352 32.081 31.700 0.049 0.000 0.862 316 I N -0.429 120.237 120.570 0.159 0.000 3.660 316 I HA 0.651 4.823 4.170 0.004 0.000 0.287 316 I C -0.655 175.576 176.117 0.189 0.000 1.142 316 I CA -1.449 59.941 61.300 0.151 0.000 1.121 316 I CB 1.652 39.750 38.000 0.164 0.000 1.373 316 I HN -0.061 nan 8.210 nan 0.000 0.473 317 K N 0.319 120.830 120.400 0.184 0.000 2.281 317 K HA 0.682 5.005 4.320 0.004 0.000 0.242 317 K C -1.166 175.649 176.600 0.359 0.000 0.971 317 K CA -0.711 55.717 56.287 0.235 0.000 0.834 317 K CB 2.215 34.754 32.500 0.065 0.000 1.181 317 K HN 0.886 nan 8.250 nan 0.000 0.435 318 C N -0.683 118.848 119.300 0.384 0.000 2.973 318 C HA 0.706 5.168 4.460 0.004 0.000 0.329 318 C C -0.277 174.879 174.990 0.277 0.000 1.327 318 C CA -1.093 58.103 59.018 0.297 0.000 1.632 318 C CB 0.084 27.935 27.740 0.185 0.000 2.098 318 C HN 0.744 nan 8.230 nan 0.000 0.469 319 I N 1.990 122.630 120.570 0.117 0.000 2.339 319 I HA 0.522 4.694 4.170 0.004 0.000 0.290 319 I C 0.200 176.309 176.117 -0.014 0.000 0.994 319 I CA -0.095 61.216 61.300 0.019 0.000 1.191 319 I CB 0.926 38.898 38.000 -0.047 0.000 1.343 319 I HN 0.746 nan 8.210 nan 0.000 0.458 320 R N 4.472 124.971 120.500 -0.001 0.000 2.621 320 R HA 0.446 4.789 4.340 0.004 0.000 0.292 320 R C -0.432 175.862 176.300 -0.011 0.000 0.969 320 R CA -0.500 55.618 56.100 0.030 0.000 0.887 320 R CB 1.855 32.209 30.300 0.092 0.000 1.180 320 R HN 0.756 nan 8.270 nan 0.000 0.450 321 T N 1.972 116.522 114.554 -0.006 0.000 2.926 321 T HA 0.147 4.499 4.350 0.004 0.000 0.307 321 T C 1.190 175.884 174.700 -0.009 0.000 1.059 321 T CA -0.596 61.489 62.100 -0.025 0.000 1.122 321 T CB 0.692 69.549 68.868 -0.018 0.000 0.972 321 T HN 0.566 nan 8.240 nan 0.000 0.545 322 L N -0.143 121.066 121.223 -0.024 0.000 2.616 322 L HA 0.466 4.808 4.340 0.004 0.000 0.229 322 L C 0.742 177.610 176.870 -0.005 0.000 1.110 322 L CA -0.355 54.480 54.840 -0.009 0.000 0.884 322 L CB -0.581 41.470 42.059 -0.015 0.000 1.115 322 L HN 0.840 nan 8.230 nan 0.000 0.481 323 R N -0.495 119.998 120.500 -0.012 0.000 2.817 323 R HA 0.865 5.207 4.340 0.004 0.000 0.268 323 R C -0.662 175.634 176.300 -0.008 0.000 1.027 323 R CA -0.480 55.616 56.100 -0.007 0.000 0.928 323 R CB 0.664 30.958 30.300 -0.011 0.000 1.228 323 R HN -0.051 nan 8.270 nan 0.000 0.469 324 A N 0.984 123.802 122.820 -0.003 0.000 2.531 324 A HA 0.417 4.739 4.320 0.004 0.000 0.236 324 A C -0.161 177.418 177.584 -0.009 0.000 1.062 324 A CA -0.065 51.971 52.037 -0.002 0.000 0.760 324 A CB 0.252 19.254 19.000 0.002 0.000 0.995 324 A HN 0.381 nan 8.150 nan 0.000 0.501 325 V N 2.678 122.587 119.914 -0.010 0.000 2.876 325 V HA 0.376 4.499 4.120 0.004 0.000 0.312 325 V C -0.300 175.793 176.094 -0.002 0.000 1.085 325 V CA -0.873 61.419 62.300 -0.014 0.000 0.945 325 V CB 1.998 33.803 31.823 -0.030 0.000 1.017 325 V HN 1.000 nan 8.190 nan 0.000 0.428 326 E N 1.642 121.845 120.200 0.005 0.000 2.280 326 E HA 0.608 4.961 4.350 0.004 0.000 0.264 326 E C 0.131 176.750 176.600 0.032 0.000 1.064 326 E CA -0.521 55.889 56.400 0.017 0.000 0.900 326 E CB 1.581 31.293 29.700 0.020 0.000 1.123 326 E HN 0.822 nan 8.360 nan 0.000 0.418 327 A N 1.643 124.487 122.820 0.039 0.000 2.540 327 A HA 0.032 4.355 4.320 0.004 0.000 0.239 327 A C 0.280 177.922 177.584 0.096 0.000 1.061 327 A CA 0.273 52.348 52.037 0.064 0.000 0.758 327 A CB -0.165 18.864 19.000 0.050 0.000 0.991 327 A HN 0.735 nan 8.150 nan 0.000 0.502 328 D N -0.448 120.049 120.400 0.162 0.000 3.079 328 D HA -0.157 4.486 4.640 0.004 0.000 0.214 328 D C 0.237 176.680 176.300 0.239 0.000 1.145 328 D CA 1.648 55.780 54.000 0.220 0.000 0.958 328 D CB -1.146 39.744 40.800 0.151 0.000 1.117 328 D HN 0.933 nan 8.370 nan 0.000 0.416 329 E N 1.107 121.401 120.200 0.158 0.000 2.338 329 E HA 0.186 4.539 4.350 0.004 0.000 0.272 329 E C 0.064 176.690 176.600 0.044 0.000 1.029 329 E CA -0.330 56.135 56.400 0.109 0.000 0.872 329 E CB 0.827 30.540 29.700 0.022 0.000 1.015 329 E HN 0.138 nan 8.360 nan 0.000 0.417 330 E N 4.192 124.333 120.200 -0.098 0.000 2.344 330 E HA 0.078 4.431 4.350 0.004 0.000 0.270 330 E C -0.758 175.588 176.600 -0.422 0.000 1.021 330 E CA -0.300 55.704 56.400 -0.660 0.000 0.887 330 E CB 0.558 29.811 29.700 -0.745 0.000 0.997 330 E HN 0.441 nan 8.360 nan 0.000 0.429 331 L N 4.432 125.377 121.223 -0.463 0.000 2.292 331 L HA 0.379 4.722 4.340 0.004 0.000 0.284 331 L C 0.307 176.996 176.870 -0.303 0.000 1.065 331 L CA -0.535 54.120 54.840 -0.309 0.000 0.806 331 L CB 1.175 43.078 42.059 -0.260 0.000 1.175 331 L HN 0.638 nan 8.230 nan 0.000 0.431 332 T N -0.057 114.342 114.554 -0.258 0.000 2.906 332 T HA 0.799 5.151 4.350 0.004 0.000 0.295 332 T C -0.616 173.921 174.700 -0.272 0.000 1.061 332 T CA -0.749 61.194 62.100 -0.262 0.000 1.000 332 T CB 2.256 70.950 68.868 -0.290 0.000 1.103 332 T HN 0.213 nan 8.240 nan 0.000 0.486 333 V N 0.700 120.449 119.914 -0.274 0.000 3.007 333 V HA 0.793 4.916 4.120 0.004 0.000 0.311 333 V C 0.152 176.093 176.094 -0.254 0.000 1.120 333 V CA -1.278 60.834 62.300 -0.313 0.000 0.980 333 V CB 2.061 33.544 31.823 -0.567 0.000 1.033 333 V HN 1.355 nan 8.190 nan 0.000 0.429 334 A N 2.038 124.737 122.820 -0.202 0.000 2.396 334 A HA 0.445 4.767 4.320 0.004 0.000 0.279 334 A C 0.376 178.143 177.584 0.304 0.000 1.165 334 A CA -0.022 51.959 52.037 -0.092 0.000 0.824 334 A CB -0.194 18.777 19.000 -0.049 0.000 1.100 334 A HN 0.776 nan 8.150 nan 0.000 0.516 335 Y N 2.307 122.794 120.300 0.311 0.000 2.333 335 Y HA 0.042 4.594 4.550 0.004 0.000 0.290 335 Y C 2.092 177.853 175.900 -0.232 0.000 1.144 335 Y CA 0.640 58.742 58.100 0.004 0.000 1.228 335 Y CB -0.780 37.460 38.460 -0.367 0.000 0.985 335 Y HN 1.084 nan 8.280 nan 0.000 0.542 336 G N -0.424 108.430 108.800 0.089 0.000 2.272 336 G HA2 -0.321 3.641 3.960 0.004 0.000 0.280 336 G HA3 -0.321 3.641 3.960 0.004 0.000 0.280 336 G C -0.231 174.670 174.900 0.001 0.000 1.067 336 G CA -0.138 44.999 45.100 0.062 0.000 0.902 336 G HN 0.445 nan 8.290 nan 0.000 0.500 337 Y N -0.309 120.035 120.300 0.073 0.000 2.357 337 Y HA 0.288 4.841 4.550 0.004 0.000 0.340 337 Y C 1.118 177.047 175.900 0.048 0.000 1.260 337 Y CA -0.567 57.512 58.100 -0.036 0.000 1.425 337 Y CB 0.604 38.813 38.460 -0.418 0.000 1.326 337 Y HN 0.187 nan 8.280 nan 0.000 0.580 338 D N 1.404 121.953 120.400 0.248 0.000 2.358 338 D HA -0.004 4.638 4.640 0.004 0.000 0.258 338 D C 0.362 176.833 176.300 0.283 0.000 1.223 338 D CA 0.461 54.560 54.000 0.164 0.000 0.886 338 D CB 0.271 41.149 40.800 0.129 0.000 1.120 338 D HN 0.598 nan 8.370 nan 0.000 0.482 339 H N 1.069 120.248 119.070 0.181 0.000 2.548 339 H HA 0.068 4.626 4.556 0.005 0.000 0.268 339 H C 0.235 175.628 175.328 0.107 0.000 0.975 339 H CA 0.131 56.282 56.048 0.170 0.000 1.195 339 H CB 0.519 30.392 29.762 0.184 0.000 1.397 339 H HN 0.282 nan 8.280 nan 0.000 0.572 340 S N 0.820 116.640 115.700 0.199 0.000 2.440 340 S HA 0.241 4.714 4.470 0.004 0.000 0.142 340 S C -2.620 172.033 174.600 0.090 0.000 1.578 340 S CA -1.263 57.011 58.200 0.123 0.000 1.260 340 S CB 1.154 64.416 63.200 0.104 0.000 1.407 340 S HN 0.060 nan 8.310 nan 0.000 0.392 348 E N 1.624 121.886 120.200 0.103 0.000 1.893 348 E HA 0.609 4.961 4.350 0.004 0.000 0.269 348 E C -0.836 175.766 176.600 0.004 0.000 1.129 348 E CA 0.062 56.541 56.400 0.132 0.000 0.904 348 E CB -0.390 29.413 29.700 0.172 0.000 1.077 348 E HN 0.701 nan 8.360 nan 0.000 0.407 349 A N 4.563 127.168 122.820 -0.359 0.000 2.601 349 A HA 0.609 4.931 4.320 0.004 0.000 0.291 349 A C -2.821 173.833 177.584 -1.550 0.000 1.075 349 A CA -1.401 49.897 52.037 -1.231 0.000 0.671 349 A CB 1.140 19.646 19.000 -0.823 0.000 1.277 349 A HN 0.416 nan 8.150 nan 0.000 0.417 350 P HA 0.420 nan 4.420 nan 0.000 0.272 350 P C 1.003 177.833 177.300 -0.783 0.000 1.230 350 P CA 0.818 63.180 63.100 -1.230 0.000 0.788 350 P CB 0.453 31.558 31.700 -0.992 0.000 0.949 351 E N 3.107 123.065 120.200 -0.403 0.000 2.070 351 E HA -0.207 4.146 4.350 0.004 0.000 0.197 351 E C 1.831 178.345 176.600 -0.144 0.000 1.004 351 E CA 2.148 58.430 56.400 -0.196 0.000 0.805 351 E CB -1.847 27.828 29.700 -0.041 0.000 0.744 351 E HN 0.804 nan 8.360 nan 0.000 0.451 352 W N -0.697 120.598 121.300 -0.009 0.000 2.342 352 W HA -0.218 4.444 4.660 0.003 0.000 0.297 352 W C 2.147 178.701 176.519 0.058 0.000 1.213 352 W CA 1.128 58.488 57.345 0.026 0.000 1.251 352 W CB -0.940 28.541 29.460 0.034 0.000 1.136 352 W HN 0.409 nan 8.180 nan 0.000 0.526 353 Y N 2.284 121.976 120.300 -1.014 0.000 2.263 353 Y HA -0.157 4.395 4.550 0.003 0.000 0.292 353 Y C 2.945 178.664 175.900 -0.301 0.000 1.130 353 Y CA 2.544 60.116 58.100 -0.880 0.000 1.179 353 Y CB -0.564 37.073 38.460 -1.371 0.000 0.998 353 Y HN -0.038 nan 8.280 nan 0.000 0.532 354 Q N -0.764 118.967 119.800 -0.115 0.000 2.079 354 Q HA -0.166 4.177 4.340 0.004 0.000 0.200 354 Q C 2.285 178.245 176.000 -0.066 0.000 0.974 354 Q CA 1.809 57.569 55.803 -0.071 0.000 0.840 354 Q CB -0.235 28.447 28.738 -0.094 0.000 0.898 354 Q HN 0.377 nan 8.270 nan 0.000 0.430 355 V N 0.993 120.891 119.914 -0.026 0.000 2.515 355 V HA -0.239 3.883 4.120 0.004 0.000 0.250 355 V C 2.017 178.131 176.094 0.034 0.000 1.058 355 V CA 1.903 64.213 62.300 0.016 0.000 1.064 355 V CB -0.341 31.520 31.823 0.064 0.000 0.675 355 V HN 0.376 nan 8.190 nan 0.000 0.461 356 E N -0.403 119.839 120.200 0.069 0.000 2.230 356 E HA -0.146 4.206 4.350 0.004 0.000 0.192 356 E C 2.062 178.684 176.600 0.035 0.000 0.987 356 E CA 0.449 56.937 56.400 0.146 0.000 0.841 356 E CB 0.027 29.912 29.700 0.307 0.000 0.783 356 E HN 0.440 nan 8.360 nan 0.000 0.481 357 L N 1.433 122.563 121.223 -0.155 0.000 2.083 357 L HA -0.135 4.207 4.340 0.004 0.000 0.209 357 L C 2.344 179.032 176.870 -0.303 0.000 1.083 357 L CA 2.610 57.153 54.840 -0.496 0.000 0.752 357 L CB -0.829 40.945 42.059 -0.475 0.000 0.899 357 L HN 0.048 nan 8.230 nan 0.000 0.433 358 K N -0.226 120.074 120.400 -0.165 0.000 1.991 358 K HA -0.066 4.256 4.320 0.004 0.000 0.212 358 K C 2.230 178.770 176.600 -0.100 0.000 1.049 358 K CA 1.952 58.169 56.287 -0.117 0.000 0.932 358 K CB -1.742 30.716 32.500 -0.069 0.000 0.717 358 K HN 0.628 nan 8.250 nan 0.000 0.441 359 A N 0.235 123.025 122.820 -0.050 0.000 1.873 359 A HA -0.049 4.274 4.320 0.004 0.000 0.218 359 A C 2.234 179.801 177.584 -0.027 0.000 1.193 359 A CA 2.056 54.084 52.037 -0.015 0.000 0.629 359 A CB -0.729 18.297 19.000 0.043 0.000 0.826 359 A HN 0.751 nan 8.150 nan 0.000 0.447 360 F N 0.686 120.511 119.950 -0.209 0.000 2.126 360 F HA -0.213 4.316 4.527 0.003 0.000 0.299 360 F C 2.422 178.080 175.800 -0.236 0.000 1.096 360 F CA 2.254 60.099 58.000 -0.258 0.000 1.255 360 F CB -0.574 38.092 39.000 -0.557 0.000 0.997 360 F HN 0.353 nan 8.300 nan 0.000 0.479 361 Q N -0.129 119.435 119.800 -0.393 0.000 2.170 361 Q HA -0.149 4.194 4.340 0.004 0.000 0.203 361 Q C 2.457 178.271 176.000 -0.311 0.000 0.976 361 Q CA 1.352 56.913 55.803 -0.403 0.000 0.858 361 Q CB -0.431 28.161 28.738 -0.244 0.000 0.907 361 Q HN 0.551 nan 8.270 nan 0.000 0.433 362 A N 0.829 123.517 122.820 -0.219 0.000 1.877 362 A HA -0.219 4.104 4.320 0.004 0.000 0.216 362 A C 2.316 179.798 177.584 -0.169 0.000 1.186 362 A CA 2.003 53.948 52.037 -0.154 0.000 0.620 362 A CB -1.287 17.655 19.000 -0.097 0.000 0.822 362 A HN 0.543 nan 8.150 nan 0.000 0.443 363 T N -2.537 111.901 114.554 -0.193 0.000 2.897 363 T HA 0.115 4.467 4.350 0.004 0.000 0.271 363 T C 1.196 175.768 174.700 -0.214 0.000 1.084 363 T CA 1.716 63.717 62.100 -0.165 0.000 1.123 363 T CB -1.079 67.718 68.868 -0.117 0.000 0.865 363 T HN 0.923 nan 8.240 nan 0.000 0.496 364 Q N 0.000 119.604 119.800 -0.327 0.000 2.315 364 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 364 Q CA 0.000 55.628 55.803 -0.291 0.000 1.022 364 Q CB 0.000 28.501 28.738 -0.395 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481