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 1gu9_1_D DATA FIRST_RESID 4 DATA SEQUENCE EKLKAALPEY AKDIKLNLSS ITRSSVLDQE QLWGTLLASA AATRNPQVLA DATA SEQUENCE DIGAEATDHL SAAARHAALG AAAIXGXNNV FYRGRGFLEG RYDDLRPGLR DATA SEQUENCE MNIIANPGIP KANFELWSFA VSAINGCSHC LVAHEHTLRT VGVDREAIFE DATA SEQUENCE ALKAAAIVSG VAQALATIEA LS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.613 176.600 0.022 0.000 1.382 4 E CA 0.000 56.422 56.400 0.036 0.000 0.976 4 E CB 0.000 29.722 29.700 0.036 0.000 0.812 5 K N 1.323 121.736 120.400 0.022 0.000 2.148 5 K HA -0.005 4.315 4.320 0.000 0.000 0.204 5 K C 2.147 178.752 176.600 0.009 0.000 1.050 5 K CA 1.074 57.368 56.287 0.012 0.000 0.942 5 K CB 0.131 32.639 32.500 0.012 0.000 0.724 5 K HN -0.058 nan 8.250 nan 0.000 0.446 6 L N 2.061 123.293 121.223 0.016 0.000 2.027 6 L HA -0.133 4.207 4.340 0.000 0.000 0.206 6 L C 1.714 178.583 176.870 -0.002 0.000 1.074 6 L CA 1.818 56.664 54.840 0.010 0.000 0.745 6 L CB -0.260 41.811 42.059 0.021 0.000 0.898 6 L HN -0.039 nan 8.230 nan 0.000 0.433 7 K N -0.308 120.093 120.400 0.002 0.000 2.063 7 K HA -0.097 4.223 4.320 0.000 0.000 0.208 7 K C 2.046 178.635 176.600 -0.019 0.000 1.048 7 K CA 1.457 57.739 56.287 -0.009 0.000 0.928 7 K CB -0.525 31.974 32.500 -0.001 0.000 0.713 7 K HN 0.435 nan 8.250 nan 0.000 0.442 8 A N 1.204 124.017 122.820 -0.013 0.000 2.070 8 A HA -0.048 4.272 4.320 0.000 0.000 0.220 8 A C 2.182 179.749 177.584 -0.029 0.000 1.159 8 A CA 1.625 53.651 52.037 -0.019 0.000 0.656 8 A CB -0.512 18.482 19.000 -0.010 0.000 0.800 8 A HN 0.335 nan 8.150 nan 0.000 0.453 9 A N -0.827 121.977 122.820 -0.027 0.000 2.218 9 A HA 0.428 4.748 4.320 0.000 0.000 0.209 9 A C 0.797 178.347 177.584 -0.056 0.000 1.168 9 A CA -0.176 51.841 52.037 -0.034 0.000 0.804 9 A CB -0.276 18.711 19.000 -0.021 0.000 0.834 9 A HN 0.417 nan 8.150 nan 0.000 0.482 10 L N 2.136 123.319 121.223 -0.066 0.000 2.380 10 L HA 0.240 4.580 4.340 0.000 0.000 0.273 10 L C -1.717 175.052 176.870 -0.168 0.000 1.138 10 L CA -1.934 52.845 54.840 -0.102 0.000 0.832 10 L CB 0.545 42.556 42.059 -0.080 0.000 1.124 10 L HN 0.168 nan 8.230 nan 0.000 0.454 11 P HA -0.067 nan 4.420 nan 0.000 0.271 11 P C 0.153 177.197 177.300 -0.427 0.000 1.238 11 P CA -0.200 62.602 63.100 -0.497 0.000 0.794 11 P CB 0.993 32.035 31.700 -1.098 0.000 0.959 12 E N 0.488 120.463 120.200 -0.375 0.000 2.152 12 E HA -0.137 4.213 4.350 0.000 0.000 0.192 12 E C 1.361 177.896 176.600 -0.108 0.000 0.983 12 E CA 1.075 57.373 56.400 -0.170 0.000 0.818 12 E CB -0.479 29.181 29.700 -0.067 0.000 0.758 12 E HN 0.562 nan 8.360 nan 0.000 0.467 13 Y N -1.516 118.783 120.300 -0.002 0.000 2.506 13 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 13 Y C 0.557 176.455 175.900 -0.004 0.000 1.177 13 Y CA 0.135 58.234 58.100 -0.003 0.000 1.292 13 Y CB -0.490 37.968 38.460 -0.002 0.000 1.124 13 Y HN -0.034 nan 8.280 nan 0.000 0.507 14 A N -0.047 122.752 122.820 -0.036 0.000 2.573 14 A HA 0.342 4.662 4.320 0.000 0.000 0.269 14 A C 1.344 178.908 177.584 -0.033 0.000 0.901 14 A CA -0.537 51.494 52.037 -0.010 0.000 1.066 14 A CB 0.066 19.020 19.000 -0.076 0.000 1.221 14 A HN 0.084 nan 8.150 nan 0.000 0.483 15 K N 0.806 121.195 120.400 -0.018 0.000 2.148 15 K HA -0.100 4.220 4.320 0.000 0.000 0.204 15 K C 0.813 177.408 176.600 -0.009 0.000 1.050 15 K CA 1.375 57.651 56.287 -0.019 0.000 0.942 15 K CB -0.020 32.475 32.500 -0.009 0.000 0.724 15 K HN 0.586 nan 8.250 nan 0.000 0.446 16 D N 0.828 121.230 120.400 0.002 0.000 2.144 16 D HA -0.116 4.524 4.640 0.000 0.000 0.200 16 D C 1.927 178.223 176.300 -0.008 0.000 0.978 16 D CA 0.657 54.657 54.000 0.000 0.000 0.833 16 D CB 0.098 40.902 40.800 0.007 0.000 0.961 16 D HN 0.051 nan 8.370 nan 0.000 0.470 17 I N 1.549 122.114 120.570 -0.008 0.000 2.142 17 I HA -0.243 3.927 4.170 0.000 0.000 0.240 17 I C 2.499 178.602 176.117 -0.024 0.000 1.078 17 I CA 1.120 62.410 61.300 -0.016 0.000 1.343 17 I CB -1.033 36.961 38.000 -0.011 0.000 1.046 17 I HN -0.005 nan 8.210 nan 0.000 0.405 18 K N 0.918 121.302 120.400 -0.027 0.000 2.032 18 K HA -0.233 4.087 4.320 0.000 0.000 0.209 18 K C 2.231 178.817 176.600 -0.022 0.000 1.048 18 K CA 1.452 57.722 56.287 -0.028 0.000 0.927 18 K CB -0.307 32.172 32.500 -0.034 0.000 0.712 18 K HN 0.113 nan 8.250 nan 0.000 0.441 19 L N 2.020 123.232 121.223 -0.019 0.000 1.989 19 L HA -0.198 4.142 4.340 0.000 0.000 0.211 19 L C 1.625 178.483 176.870 -0.019 0.000 1.071 19 L CA 1.890 56.721 54.840 -0.014 0.000 0.749 19 L CB -1.007 41.047 42.059 -0.010 0.000 0.890 19 L HN 0.291 nan 8.230 nan 0.000 0.431 20 N N -0.278 118.408 118.700 -0.023 0.000 2.149 20 N HA -0.197 4.543 4.740 0.000 0.000 0.188 20 N C 1.861 177.344 175.510 -0.045 0.000 1.019 20 N CA 1.595 54.625 53.050 -0.032 0.000 0.857 20 N CB -0.483 37.983 38.487 -0.035 0.000 0.997 20 N HN 0.334 nan 8.380 nan 0.000 0.426 21 L N 1.350 122.547 121.223 -0.043 0.000 2.046 21 L HA -0.088 4.252 4.340 0.000 0.000 0.208 21 L C 2.097 178.938 176.870 -0.048 0.000 1.077 21 L CA 1.525 56.333 54.840 -0.054 0.000 0.747 21 L CB -0.823 41.211 42.059 -0.041 0.000 0.896 21 L HN 0.008 nan 8.230 nan 0.000 0.432 22 S N -0.510 115.173 115.700 -0.028 0.000 2.348 22 S HA -0.190 4.280 4.470 0.000 0.000 0.221 22 S C 2.044 176.631 174.600 -0.021 0.000 1.033 22 S CA 1.537 59.729 58.200 -0.014 0.000 1.010 22 S CB -0.689 62.508 63.200 -0.004 0.000 0.891 22 S HN 0.767 nan 8.310 nan 0.000 0.442 23 S N 1.559 117.244 115.700 -0.024 0.000 2.382 23 S HA -0.059 4.411 4.470 0.000 0.000 0.228 23 S C 1.810 176.383 174.600 -0.044 0.000 1.027 23 S CA 0.960 59.145 58.200 -0.024 0.000 0.991 23 S CB -0.547 62.642 63.200 -0.018 0.000 0.823 23 S HN 0.340 nan 8.310 nan 0.000 0.469 24 I N 2.435 122.963 120.570 -0.070 0.000 2.353 24 I HA -0.063 4.107 4.170 0.000 0.000 0.248 24 I C 2.270 178.298 176.117 -0.149 0.000 1.119 24 I CA 1.303 62.539 61.300 -0.107 0.000 1.417 24 I CB -0.881 37.041 38.000 -0.131 0.000 1.078 24 I HN 0.241 nan 8.210 nan 0.000 0.421 25 T N 0.586 115.057 114.554 -0.139 0.000 2.759 25 T HA -0.154 4.196 4.350 0.000 0.000 0.269 25 T C 1.307 175.971 174.700 -0.060 0.000 1.042 25 T CA 1.311 63.322 62.100 -0.149 0.000 1.140 25 T CB -0.222 68.619 68.868 -0.044 0.000 0.864 25 T HN 0.185 nan 8.240 nan 0.000 0.455 26 R N 1.447 121.932 120.500 -0.024 0.000 3.179 26 R HA 0.355 4.695 4.340 0.000 0.000 0.317 26 R C 0.086 176.385 176.300 -0.002 0.000 1.331 26 R CA -0.138 55.968 56.100 0.011 0.000 1.184 26 R CB 0.270 30.585 30.300 0.024 0.000 1.408 26 R HN 0.095 nan 8.270 nan 0.000 0.598 27 S N -0.187 115.495 115.700 -0.029 0.000 2.565 27 S HA 0.153 4.623 4.470 0.000 0.000 0.276 27 S C 1.111 175.712 174.600 0.002 0.000 1.326 27 S CA -0.352 57.835 58.200 -0.022 0.000 1.045 27 S CB 0.817 63.986 63.200 -0.052 0.000 0.918 27 S HN 0.445 nan 8.310 nan 0.000 0.505 28 S N 3.154 118.862 115.700 0.013 0.000 2.559 28 S HA 0.137 4.607 4.470 0.000 0.000 0.226 28 S C 1.157 175.770 174.600 0.023 0.000 1.000 28 S CA -0.088 58.126 58.200 0.023 0.000 0.948 28 S CB 0.111 63.326 63.200 0.025 0.000 0.870 28 S HN 0.497 nan 8.310 nan 0.000 0.497 29 V N 1.474 121.399 119.914 0.018 0.000 2.407 29 V HA 0.255 4.375 4.120 0.000 0.000 0.245 29 V C 0.885 176.990 176.094 0.020 0.000 1.041 29 V CA 0.961 63.273 62.300 0.021 0.000 1.040 29 V CB -0.502 31.338 31.823 0.029 0.000 0.671 29 V HN 0.476 nan 8.190 nan 0.000 0.455 30 L N 1.181 122.413 121.223 0.016 0.000 2.325 30 L HA 0.427 4.767 4.340 0.000 0.000 0.278 30 L C 0.001 176.897 176.870 0.044 0.000 1.023 30 L CA -0.869 53.987 54.840 0.025 0.000 0.811 30 L CB 1.422 43.491 42.059 0.017 0.000 1.249 30 L HN 0.305 nan 8.230 nan 0.000 0.431 31 D N 0.519 120.958 120.400 0.065 0.000 2.380 31 D HA -0.027 4.613 4.640 0.000 0.000 0.254 31 D C 0.740 177.123 176.300 0.139 0.000 1.288 31 D CA -0.370 53.685 54.000 0.090 0.000 1.008 31 D CB 0.580 41.431 40.800 0.085 0.000 1.099 31 D HN 0.391 nan 8.370 nan 0.000 0.537 32 Q N -0.879 119.029 119.800 0.180 0.000 2.135 32 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 32 Q C 1.844 178.051 176.000 0.345 0.000 0.981 32 Q CA 1.958 57.934 55.803 0.288 0.000 0.856 32 Q CB -0.205 28.690 28.738 0.261 0.000 0.902 32 Q HN 0.732 nan 8.270 nan 0.000 0.425 33 E N -0.915 119.451 120.200 0.278 0.000 2.112 33 E HA -0.164 4.186 4.350 0.000 0.000 0.190 33 E C 1.826 178.710 176.600 0.473 0.000 0.979 33 E CA 0.606 57.218 56.400 0.353 0.000 0.814 33 E CB 0.104 29.986 29.700 0.303 0.000 0.762 33 E HN 0.441 nan 8.360 nan 0.000 0.460 34 Q N 0.534 120.532 119.800 0.331 0.000 2.046 34 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 34 Q C 2.397 178.599 176.000 0.338 0.000 0.975 34 Q CA 1.119 57.133 55.803 0.350 0.000 0.836 34 Q CB -0.081 28.739 28.738 0.138 0.000 0.896 34 Q HN 0.352 nan 8.270 nan 0.000 0.428 35 L N -0.617 120.692 121.223 0.143 0.000 1.976 35 L HA -0.203 4.137 4.340 0.000 0.000 0.209 35 L C 1.913 178.627 176.870 -0.260 0.000 1.071 35 L CA 1.707 56.491 54.840 -0.092 0.000 0.746 35 L CB -0.247 41.687 42.059 -0.208 0.000 0.890 35 L HN 0.405 nan 8.230 nan 0.000 0.432 36 W N -0.503 120.776 121.300 -0.036 0.000 2.467 36 W HA -0.011 4.649 4.660 0.000 0.000 0.275 36 W C 2.389 178.760 176.519 -0.246 0.000 1.239 36 W CA 0.884 58.156 57.345 -0.122 0.000 1.266 36 W CB -0.714 28.687 29.460 -0.098 0.000 1.112 36 W HN 0.208 nan 8.180 nan 0.000 0.576 37 G N -0.490 108.202 108.800 -0.180 0.000 2.408 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 37 G C 1.448 175.666 174.900 -1.136 0.000 1.150 37 G CA 1.636 46.051 45.100 -1.141 0.000 0.776 37 G HN 0.165 nan 8.290 nan 0.000 0.542 38 T N 1.488 115.788 114.554 -0.423 0.000 2.737 38 T HA -0.021 4.329 4.350 0.000 0.000 0.265 38 T C 2.436 177.016 174.700 -0.200 0.000 1.038 38 T CA 0.870 62.898 62.100 -0.119 0.000 1.144 38 T CB -0.239 68.669 68.868 0.068 0.000 0.866 38 T HN 0.137 nan 8.240 nan 0.000 0.434 39 L N 0.361 121.429 121.223 -0.258 0.000 2.042 39 L HA -0.081 4.259 4.340 0.000 0.000 0.210 39 L C 2.472 179.242 176.870 -0.168 0.000 1.076 39 L CA 0.887 55.574 54.840 -0.254 0.000 0.749 39 L CB -0.561 41.234 42.059 -0.440 0.000 0.893 39 L HN 0.224 nan 8.230 nan 0.000 0.432 40 L N 0.012 121.131 121.223 -0.173 0.000 2.072 40 L HA -0.052 4.288 4.340 0.000 0.000 0.205 40 L C 2.627 179.401 176.870 -0.160 0.000 1.079 40 L CA 1.908 56.669 54.840 -0.130 0.000 0.752 40 L CB -0.690 41.282 42.059 -0.144 0.000 0.906 40 L HN 0.109 nan 8.230 nan 0.000 0.436 41 A N -1.306 121.364 122.820 -0.250 0.000 1.877 41 A HA -0.185 4.135 4.320 0.000 0.000 0.216 41 A C 2.381 179.902 177.584 -0.105 0.000 1.186 41 A CA 2.027 53.958 52.037 -0.178 0.000 0.620 41 A CB -1.012 17.873 19.000 -0.192 0.000 0.822 41 A HN 0.518 nan 8.150 nan 0.000 0.443 42 S N -0.117 115.520 115.700 -0.105 0.000 2.356 42 S HA -0.078 4.392 4.470 0.000 0.000 0.223 42 S C 2.355 176.916 174.600 -0.065 0.000 1.032 42 S CA 1.294 59.448 58.200 -0.078 0.000 1.005 42 S CB -0.576 62.574 63.200 -0.084 0.000 0.867 42 S HN 0.822 nan 8.310 nan 0.000 0.449 43 A N 1.655 124.434 122.820 -0.068 0.000 1.892 43 A HA -0.032 4.288 4.320 0.000 0.000 0.218 43 A C 2.365 179.929 177.584 -0.034 0.000 1.188 43 A CA 1.973 53.984 52.037 -0.045 0.000 0.631 43 A CB -1.184 17.797 19.000 -0.033 0.000 0.822 43 A HN 0.541 nan 8.150 nan 0.000 0.447 44 A N -0.336 122.460 122.820 -0.039 0.000 1.902 44 A HA 0.191 4.511 4.320 0.000 0.000 0.217 44 A C 2.462 180.033 177.584 -0.022 0.000 1.181 44 A CA 1.976 53.998 52.037 -0.025 0.000 0.623 44 A CB -0.985 17.999 19.000 -0.026 0.000 0.818 44 A HN 1.162 nan 8.150 nan 0.000 0.443 45 A N -0.233 122.569 122.820 -0.030 0.000 2.070 45 A HA -0.055 4.265 4.320 0.000 0.000 0.220 45 A C 2.261 179.832 177.584 -0.022 0.000 1.159 45 A CA 2.180 54.202 52.037 -0.025 0.000 0.656 45 A CB -1.191 17.788 19.000 -0.034 0.000 0.800 45 A HN 0.788 nan 8.150 nan 0.000 0.453 46 T N -5.233 109.307 114.554 -0.023 0.000 3.085 46 T HA 0.051 4.401 4.350 0.000 0.000 0.263 46 T C 1.090 175.784 174.700 -0.011 0.000 1.127 46 T CA 0.842 62.931 62.100 -0.018 0.000 1.103 46 T CB -0.105 68.751 68.868 -0.020 0.000 0.921 46 T HN 0.352 nan 8.240 nan 0.000 0.510 47 R N 0.197 120.692 120.500 -0.009 0.000 3.977 47 R HA -0.153 4.187 4.340 0.000 0.000 0.428 47 R C -0.209 176.090 176.300 -0.002 0.000 1.079 47 R CA 0.924 57.022 56.100 -0.004 0.000 1.269 47 R CB -2.970 27.329 30.300 -0.002 0.000 1.856 47 R HN 0.755 nan 8.270 nan 0.000 0.551 48 N N 1.082 119.780 118.700 -0.004 0.000 2.406 48 N HA 0.165 4.905 4.740 0.000 0.000 0.251 48 N C -1.062 174.449 175.510 0.000 0.000 1.069 48 N CA -1.417 51.632 53.050 -0.001 0.000 0.947 48 N CB 0.986 39.472 38.487 -0.002 0.000 1.111 48 N HN -0.097 nan 8.380 nan 0.000 0.497 49 P HA -0.214 nan 4.420 nan 0.000 0.217 49 P C 0.973 178.276 177.300 0.005 0.000 1.150 49 P CA 1.131 64.234 63.100 0.004 0.000 0.832 49 P CB 0.372 32.074 31.700 0.004 0.000 0.787 50 Q N 0.479 120.282 119.800 0.005 0.000 2.124 50 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 50 Q C 2.135 178.140 176.000 0.008 0.000 0.977 50 Q CA 1.441 57.247 55.803 0.006 0.000 0.850 50 Q CB -1.347 27.394 28.738 0.005 0.000 0.901 50 Q HN 0.024 nan 8.270 nan 0.000 0.429 51 V N 0.397 120.314 119.914 0.005 0.000 2.427 51 V HA -0.205 3.915 4.120 0.000 0.000 0.248 51 V C 2.279 178.379 176.094 0.010 0.000 1.051 51 V CA 1.532 63.835 62.300 0.005 0.000 1.048 51 V CB -0.556 31.265 31.823 -0.004 0.000 0.666 51 V HN 0.411 nan 8.190 nan 0.000 0.456 52 L N -0.131 121.096 121.223 0.006 0.000 2.056 52 L HA -0.116 4.224 4.340 0.000 0.000 0.207 52 L C 2.619 179.499 176.870 0.017 0.000 1.078 52 L CA 1.683 56.527 54.840 0.008 0.000 0.749 52 L CB -0.529 41.531 42.059 0.003 0.000 0.901 52 L HN 0.378 nan 8.230 nan 0.000 0.433 53 A N -0.154 122.675 122.820 0.015 0.000 1.877 53 A HA -0.277 4.043 4.320 0.000 0.000 0.216 53 A C 1.762 179.360 177.584 0.023 0.000 1.186 53 A CA 2.208 54.255 52.037 0.016 0.000 0.620 53 A CB -0.674 18.333 19.000 0.011 0.000 0.822 53 A HN 0.450 nan 8.150 nan 0.000 0.443 54 D N -0.323 120.094 120.400 0.028 0.000 2.117 54 D HA -0.086 4.554 4.640 0.000 0.000 0.198 54 D C 1.793 178.138 176.300 0.074 0.000 0.982 54 D CA 0.956 54.981 54.000 0.041 0.000 0.828 54 D CB -0.109 40.714 40.800 0.038 0.000 0.967 54 D HN 0.332 nan 8.370 nan 0.000 0.464 55 I N 0.556 121.177 120.570 0.085 0.000 2.353 55 I HA -0.058 4.112 4.170 0.000 0.000 0.248 55 I C 2.406 178.614 176.117 0.151 0.000 1.119 55 I CA 1.042 62.437 61.300 0.158 0.000 1.417 55 I CB -1.236 36.826 38.000 0.103 0.000 1.078 55 I HN 0.033 nan 8.210 nan 0.000 0.421 56 G N 0.679 109.524 108.800 0.075 0.000 2.408 56 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 56 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 56 G C 1.881 176.795 174.900 0.023 0.000 1.150 56 G CA 0.844 45.971 45.100 0.045 0.000 0.776 56 G HN 0.460 nan 8.290 nan 0.000 0.542 57 A N 1.004 123.836 122.820 0.019 0.000 1.858 57 A HA -0.037 4.283 4.320 0.000 0.000 0.216 57 A C 2.162 179.721 177.584 -0.042 0.000 1.190 57 A CA 2.142 54.173 52.037 -0.010 0.000 0.617 57 A CB -0.467 18.532 19.000 -0.002 0.000 0.827 57 A HN 0.423 nan 8.150 nan 0.000 0.443 58 E N -0.059 120.128 120.200 -0.023 0.000 2.150 58 E HA 0.017 4.367 4.350 0.000 0.000 0.193 58 E C 1.878 178.329 176.600 -0.248 0.000 0.985 58 E CA 1.148 57.477 56.400 -0.117 0.000 0.814 58 E CB -0.329 29.350 29.700 -0.035 0.000 0.752 58 E HN 0.485 nan 8.360 nan 0.000 0.466 59 A N 0.157 122.915 122.820 -0.102 0.000 2.019 59 A HA -0.194 4.126 4.320 0.000 0.000 0.219 59 A C 2.399 179.907 177.584 -0.127 0.000 1.164 59 A CA 2.067 54.063 52.037 -0.068 0.000 0.644 59 A CB -1.320 17.753 19.000 0.122 0.000 0.805 59 A HN 0.513 nan 8.150 nan 0.000 0.449 60 T N -2.147 112.328 114.554 -0.132 0.000 2.881 60 T HA -0.129 4.221 4.350 0.000 0.000 0.270 60 T C 0.704 175.281 174.700 -0.206 0.000 1.068 60 T CA 1.691 63.709 62.100 -0.136 0.000 1.131 60 T CB -0.522 68.283 68.868 -0.105 0.000 0.871 60 T HN 0.459 nan 8.240 nan 0.000 0.479 61 D N 0.324 120.518 120.400 -0.343 0.000 2.336 61 D HA 0.140 4.780 4.640 0.000 0.000 0.228 61 D C 1.086 176.941 176.300 -0.742 0.000 1.120 61 D CA 0.061 53.772 54.000 -0.481 0.000 0.839 61 D CB 0.093 40.579 40.800 -0.522 0.000 0.932 61 D HN 0.553 nan 8.370 nan 0.000 0.509 62 H N -1.042 117.832 119.070 -0.327 0.000 3.794 62 H HA 0.298 4.854 4.556 0.000 0.000 0.258 62 H C -0.046 175.211 175.328 -0.119 0.000 1.120 62 H CA 0.090 55.948 56.048 -0.318 0.000 1.166 62 H CB 1.603 30.907 29.762 -0.764 0.000 1.517 62 H HN 0.035 nan 8.280 nan 0.000 0.615 63 L N 1.646 122.865 121.223 -0.008 0.000 2.422 63 L HA 0.330 4.670 4.340 0.000 0.000 0.264 63 L C 0.392 177.248 176.870 -0.023 0.000 0.984 63 L CA -0.972 53.885 54.840 0.028 0.000 0.819 63 L CB 2.444 44.523 42.059 0.034 0.000 1.330 63 L HN 0.018 nan 8.230 nan 0.000 0.410 64 S N 0.864 116.565 115.700 0.001 0.000 2.589 64 S HA 0.316 4.786 4.470 0.000 0.000 0.265 64 S C 1.183 175.729 174.600 -0.090 0.000 1.342 64 S CA 0.033 58.216 58.200 -0.028 0.000 1.005 64 S CB 1.522 64.727 63.200 0.007 0.000 0.909 64 S HN 0.746 nan 8.310 nan 0.000 0.555 65 A N 1.830 124.570 122.820 -0.133 0.000 1.940 65 A HA 0.108 4.428 4.320 0.000 0.000 0.219 65 A C 2.398 179.729 177.584 -0.422 0.000 1.176 65 A CA 1.860 53.709 52.037 -0.312 0.000 0.631 65 A CB -1.682 17.200 19.000 -0.197 0.000 0.814 65 A HN 1.348 nan 8.150 nan 0.000 0.446 66 A N -0.126 122.618 122.820 -0.125 0.000 1.877 66 A HA 0.155 4.475 4.320 0.000 0.000 0.216 66 A C 2.526 180.153 177.584 0.071 0.000 1.186 66 A CA 2.139 54.182 52.037 0.011 0.000 0.620 66 A CB -1.054 17.987 19.000 0.069 0.000 0.822 66 A HN 1.059 nan 8.150 nan 0.000 0.443 67 A N -0.267 122.603 122.820 0.083 0.000 1.877 67 A HA -0.169 4.151 4.320 0.000 0.000 0.216 67 A C 2.260 179.875 177.584 0.051 0.000 1.186 67 A CA 1.786 53.944 52.037 0.202 0.000 0.620 67 A CB -0.554 18.582 19.000 0.227 0.000 0.822 67 A HN 0.576 nan 8.150 nan 0.000 0.443 68 R N -1.201 119.251 120.500 -0.081 0.000 2.083 68 R HA -0.230 4.110 4.340 0.000 0.000 0.237 68 R C 2.065 178.364 176.300 -0.001 0.000 1.137 68 R CA 2.033 58.059 56.100 -0.122 0.000 0.951 68 R CB -0.487 29.702 30.300 -0.186 0.000 0.851 68 R HN 0.631 nan 8.270 nan 0.000 0.434 69 H N -0.140 118.960 119.070 0.050 0.000 2.389 69 H HA 0.020 4.576 4.556 0.000 0.000 0.299 69 H C 1.949 177.358 175.328 0.136 0.000 1.081 69 H CA 1.362 57.454 56.048 0.073 0.000 1.345 69 H CB -0.462 29.345 29.762 0.074 0.000 1.393 69 H HN 0.425 nan 8.280 nan 0.000 0.520 70 A N 1.036 124.056 122.820 0.334 0.000 1.898 70 A HA -0.028 4.292 4.320 0.000 0.000 0.216 70 A C 2.668 180.528 177.584 0.460 0.000 1.181 70 A CA 1.613 53.938 52.037 0.480 0.000 0.620 70 A CB -0.797 18.574 19.000 0.618 0.000 0.819 70 A HN 0.424 nan 8.150 nan 0.000 0.442 71 A N -0.105 122.794 122.820 0.132 0.000 1.902 71 A HA -0.041 4.279 4.320 0.000 0.000 0.217 71 A C 2.144 179.691 177.584 -0.062 0.000 1.181 71 A CA 1.534 53.437 52.037 -0.223 0.000 0.623 71 A CB -0.602 17.953 19.000 -0.742 0.000 0.818 71 A HN 0.475 nan 8.150 nan 0.000 0.443 72 L N -0.899 120.330 121.223 0.011 0.000 2.109 72 L HA -0.044 4.296 4.340 0.000 0.000 0.207 72 L C 2.746 179.666 176.870 0.084 0.000 1.086 72 L CA 0.910 55.772 54.840 0.036 0.000 0.760 72 L CB -0.710 41.386 42.059 0.061 0.000 0.910 72 L HN 0.473 nan 8.230 nan 0.000 0.437 73 G N -0.372 108.526 108.800 0.163 0.000 2.448 73 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 73 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 73 G C 1.786 176.829 174.900 0.239 0.000 1.135 73 G CA 0.713 45.935 45.100 0.203 0.000 0.784 73 G HN 0.428 nan 8.290 nan 0.000 0.543 74 A N 1.332 124.266 122.820 0.191 0.000 1.902 74 A HA 0.280 4.600 4.320 0.000 0.000 0.217 74 A C 2.819 180.389 177.584 -0.023 0.000 1.181 74 A CA 2.142 54.132 52.037 -0.077 0.000 0.623 74 A CB -0.811 17.905 19.000 -0.472 0.000 0.818 74 A HN 0.706 nan 8.150 nan 0.000 0.443 75 A N -0.075 122.739 122.820 -0.009 0.000 1.908 75 A HA 0.113 4.433 4.320 0.000 0.000 0.218 75 A C 2.519 180.119 177.584 0.027 0.000 1.181 75 A CA 2.300 54.334 52.037 -0.006 0.000 0.627 75 A CB -1.057 17.934 19.000 -0.015 0.000 0.818 75 A HN 1.058 nan 8.150 nan 0.000 0.445 76 A N -0.019 122.832 122.820 0.051 0.000 1.877 76 A HA 0.174 4.494 4.320 0.000 0.000 0.216 76 A C 1.240 178.869 177.584 0.075 0.000 1.186 76 A CA 1.291 53.363 52.037 0.058 0.000 0.620 76 A CB -0.952 18.084 19.000 0.060 0.000 0.822 76 A HN 0.703 nan 8.150 nan 0.000 0.443 82 N N 1.043 119.861 118.700 0.197 0.000 2.289 82 N HA -0.023 4.717 4.740 0.000 0.000 0.184 82 N C 1.565 177.105 175.510 0.052 0.000 1.016 82 N CA 0.930 54.057 53.050 0.129 0.000 0.872 82 N CB 0.055 38.588 38.487 0.076 0.000 0.973 82 N HN 0.109 nan 8.380 nan 0.000 0.433 83 V N 0.305 120.246 119.914 0.045 0.000 2.379 83 V HA -0.091 4.029 4.120 0.000 0.000 0.243 83 V C 1.890 177.947 176.094 -0.061 0.000 1.035 83 V CA 0.817 63.111 62.300 -0.010 0.000 1.035 83 V CB -0.561 31.272 31.823 0.016 0.000 0.673 83 V HN 0.106 nan 8.190 nan 0.000 0.457 84 F N 0.552 120.395 119.950 -0.178 0.000 2.046 84 F HA -0.235 4.292 4.527 0.000 0.000 0.297 84 F C 2.299 177.858 175.800 -0.402 0.000 1.123 84 F CA 1.943 59.750 58.000 -0.320 0.000 1.199 84 F CB -0.532 38.191 39.000 -0.461 0.000 0.972 84 F HN 0.175 nan 8.300 nan 0.000 0.474 85 Y N 0.207 120.386 120.300 -0.201 0.000 2.242 85 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 85 Y C 2.729 178.334 175.900 -0.492 0.000 1.137 85 Y CA 1.752 59.569 58.100 -0.472 0.000 1.181 85 Y CB -0.909 37.210 38.460 -0.569 0.000 0.989 85 Y HN 0.055 nan 8.280 nan 0.000 0.527 86 R N 0.297 120.635 120.500 -0.269 0.000 2.081 86 R HA -0.128 4.212 4.340 0.000 0.000 0.235 86 R C 2.464 178.288 176.300 -0.792 0.000 1.131 86 R CA 1.524 57.317 56.100 -0.513 0.000 0.960 86 R CB -0.798 29.218 30.300 -0.474 0.000 0.856 86 R HN 0.418 nan 8.270 nan 0.000 0.436 87 G N 0.331 108.797 108.800 -0.556 0.000 2.418 87 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 87 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 87 G C 1.521 176.198 174.900 -0.371 0.000 1.158 87 G CA 0.559 45.414 45.100 -0.408 0.000 0.771 87 G HN 0.299 nan 8.290 nan 0.000 0.545 88 R N -0.044 120.147 120.500 -0.514 0.000 2.091 88 R HA -0.070 4.270 4.340 0.000 0.000 0.238 88 R C 2.828 179.016 176.300 -0.186 0.000 1.136 88 R CA 1.370 57.232 56.100 -0.395 0.000 0.959 88 R CB -0.517 29.476 30.300 -0.512 0.000 0.856 88 R HN 0.368 nan 8.270 nan 0.000 0.437 89 G N -0.385 108.288 108.800 -0.212 0.000 2.408 89 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 89 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 89 G C 1.007 175.956 174.900 0.082 0.000 1.150 89 G CA 0.260 45.317 45.100 -0.072 0.000 0.776 89 G HN 0.194 nan 8.290 nan 0.000 0.542 90 F N 0.846 120.762 119.950 -0.056 0.000 2.269 90 F HA 0.138 4.665 4.527 0.000 0.000 0.301 90 F C 2.189 177.968 175.800 -0.035 0.000 1.082 90 F CA 0.059 58.033 58.000 -0.044 0.000 1.360 90 F CB -0.480 38.484 39.000 -0.061 0.000 1.041 90 F HN 0.045 nan 8.300 nan 0.000 0.512 91 L N -0.023 121.288 121.223 0.146 0.000 2.672 91 L HA 0.066 4.406 4.340 0.000 0.000 0.236 91 L C 0.313 177.256 176.870 0.121 0.000 1.186 91 L CA 0.154 55.058 54.840 0.107 0.000 0.977 91 L CB -1.105 40.984 42.059 0.050 0.000 1.203 91 L HN 0.158 nan 8.230 nan 0.000 0.448 92 E N 0.023 120.287 120.200 0.107 0.000 2.403 92 E HA -0.290 4.060 4.350 0.000 0.000 0.241 92 E C 1.285 177.933 176.600 0.080 0.000 1.201 92 E CA 0.290 56.742 56.400 0.087 0.000 0.721 92 E CB -1.575 28.169 29.700 0.074 0.000 1.245 92 E HN 0.736 nan 8.360 nan 0.000 0.392 93 G N 0.003 108.851 108.800 0.080 0.000 2.166 93 G HA2 -0.436 3.524 3.960 0.000 0.000 0.260 93 G HA3 -0.436 3.524 3.960 0.000 0.000 0.260 93 G C 0.765 175.720 174.900 0.092 0.000 0.986 93 G CA 0.737 45.884 45.100 0.078 0.000 0.683 93 G HN 0.444 nan 8.290 nan 0.000 0.527 94 R N -1.248 119.328 120.500 0.127 0.000 2.328 94 R HA 0.079 4.419 4.340 0.000 0.000 0.207 94 R C 0.954 177.240 176.300 -0.023 0.000 1.056 94 R CA 1.080 57.219 56.100 0.064 0.000 1.016 94 R CB -0.052 30.293 30.300 0.076 0.000 0.872 94 R HN 0.562 nan 8.270 nan 0.000 0.471 95 Y N -0.758 119.535 120.300 -0.013 0.000 2.641 95 Y HA 0.141 4.691 4.550 0.000 0.000 0.248 95 Y C 0.810 176.713 175.900 0.005 0.000 1.170 95 Y CA -0.677 57.417 58.100 -0.010 0.000 1.201 95 Y CB 0.569 39.008 38.460 -0.036 0.000 1.232 95 Y HN -0.089 nan 8.280 nan 0.000 0.537 96 D N 0.528 121.004 120.400 0.126 0.000 2.351 96 D HA -0.147 4.493 4.640 0.000 0.000 0.216 96 D C 1.369 177.728 176.300 0.097 0.000 0.968 96 D CA 1.333 55.397 54.000 0.108 0.000 0.899 96 D CB -0.039 40.814 40.800 0.088 0.000 0.907 96 D HN 0.588 nan 8.370 nan 0.000 0.514 97 D N -0.349 120.092 120.400 0.068 0.000 2.354 97 D HA -0.068 4.572 4.640 0.000 0.000 0.209 97 D C 1.821 178.157 176.300 0.060 0.000 1.015 97 D CA -0.152 53.878 54.000 0.050 0.000 0.867 97 D CB -0.086 40.723 40.800 0.015 0.000 0.933 97 D HN 0.096 nan 8.370 nan 0.000 0.520 98 L N 0.176 121.450 121.223 0.085 0.000 2.275 98 L HA 0.047 4.387 4.340 0.000 0.000 0.215 98 L C 0.442 177.369 176.870 0.094 0.000 1.119 98 L CA 0.553 55.449 54.840 0.093 0.000 0.790 98 L CB -1.298 40.845 42.059 0.140 0.000 0.919 98 L HN 0.059 nan 8.230 nan 0.000 0.443 99 R N -1.537 119.030 120.500 0.111 0.000 1.712 99 R HA -0.113 4.227 4.340 0.000 0.000 0.399 99 R C -1.803 174.535 176.300 0.063 0.000 1.166 99 R CA 0.119 56.268 56.100 0.082 0.000 0.748 99 R CB -1.657 28.672 30.300 0.049 0.000 2.558 99 R HN 0.044 nan 8.270 nan 0.000 0.492 100 P HA -0.062 nan 4.420 nan 0.000 0.216 100 P C 0.829 178.001 177.300 -0.213 0.000 1.167 100 P CA 2.223 65.208 63.100 -0.191 0.000 0.914 100 P CB 0.029 31.535 31.700 -0.324 0.000 0.793 101 G N -1.883 106.840 108.800 -0.128 0.000 2.176 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 101 G C -0.203 174.617 174.900 -0.135 0.000 1.024 101 G CA -0.129 44.913 45.100 -0.096 0.000 0.755 101 G HN 0.312 nan 8.290 nan 0.000 0.507 102 L N -0.481 120.630 121.223 -0.187 0.000 2.322 102 L HA 0.580 4.920 4.340 0.000 0.000 0.281 102 L C 0.941 177.756 176.870 -0.092 0.000 1.014 102 L CA -1.113 53.618 54.840 -0.181 0.000 0.815 102 L CB 1.592 43.459 42.059 -0.320 0.000 1.247 102 L HN 0.109 nan 8.230 nan 0.000 0.421 103 R N 3.970 124.435 120.500 -0.058 0.000 2.389 103 R HA 0.375 4.715 4.340 0.000 0.000 0.295 103 R C 0.096 176.396 176.300 -0.001 0.000 1.075 103 R CA 0.295 56.381 56.100 -0.023 0.000 1.005 103 R CB 0.525 30.815 30.300 -0.018 0.000 0.987 103 R HN 0.678 nan 8.270 nan 0.000 0.452 104 M N 1.525 121.136 119.600 0.019 0.000 5.002 104 M HA 0.219 4.699 4.480 0.000 0.000 0.592 104 M C -0.352 175.966 176.300 0.030 0.000 2.251 104 M CA -0.506 54.823 55.300 0.050 0.000 0.437 104 M CB 0.682 33.340 32.600 0.096 0.000 1.452 104 M HN 0.345 nan 8.290 nan 0.000 0.641 105 N N 1.755 120.458 118.700 0.005 0.000 2.309 105 N HA -0.108 4.632 4.740 0.000 0.000 0.182 105 N C 1.344 176.817 175.510 -0.063 0.000 1.018 105 N CA 1.376 54.414 53.050 -0.020 0.000 0.876 105 N CB 0.101 38.576 38.487 -0.019 0.000 0.972 105 N HN 0.652 nan 8.380 nan 0.000 0.434 106 I N 0.132 120.664 120.570 -0.062 0.000 2.335 106 I HA -0.187 3.983 4.170 0.000 0.000 0.251 106 I C 1.373 177.247 176.117 -0.405 0.000 1.129 106 I CA 1.007 62.211 61.300 -0.159 0.000 1.402 106 I CB -0.316 37.660 38.000 -0.039 0.000 1.069 106 I HN 0.118 nan 8.210 nan 0.000 0.424 107 I N 1.016 121.444 120.570 -0.237 0.000 2.226 107 I HA -0.224 3.946 4.170 0.000 0.000 0.245 107 I C 2.577 178.557 176.117 -0.228 0.000 1.100 107 I CA 1.748 62.906 61.300 -0.237 0.000 1.374 107 I CB -1.212 36.852 38.000 0.106 0.000 1.057 107 I HN 0.275 nan 8.210 nan 0.000 0.413 108 A N -0.343 122.401 122.820 -0.126 0.000 1.929 108 A HA -0.080 4.240 4.320 0.000 0.000 0.216 108 A C 1.448 178.959 177.584 -0.121 0.000 1.176 108 A CA 1.458 53.443 52.037 -0.087 0.000 0.628 108 A CB -0.513 18.462 19.000 -0.042 0.000 0.816 108 A HN 0.463 nan 8.150 nan 0.000 0.444 109 N N -0.565 118.042 118.700 -0.155 0.000 2.844 109 N HA 0.255 4.995 4.740 0.000 0.000 0.268 109 N C -2.029 173.367 175.510 -0.190 0.000 1.574 109 N CA -1.647 51.322 53.050 -0.134 0.000 0.838 109 N CB 1.221 39.662 38.487 -0.076 0.000 1.177 109 N HN 0.031 nan 8.380 nan 0.000 0.495 110 P HA 0.135 nan 4.420 nan 0.000 0.225 110 P C 0.754 178.023 177.300 -0.050 0.000 1.156 110 P CA 1.139 64.046 63.100 -0.321 0.000 0.787 110 P CB 0.295 31.649 31.700 -0.576 0.000 0.802 111 G N 0.139 108.925 108.800 -0.023 0.000 2.195 111 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 111 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 111 G C 0.076 175.017 174.900 0.068 0.000 0.984 111 G CA 0.280 45.403 45.100 0.037 0.000 0.633 111 G HN 0.529 nan 8.290 nan 0.000 0.525 112 I N -3.299 117.314 120.570 0.072 0.000 3.191 112 I HA 0.810 4.980 4.170 0.000 0.000 0.313 112 I C -2.744 173.383 176.117 0.017 0.000 1.193 112 I CA -3.533 57.816 61.300 0.082 0.000 0.968 112 I CB 0.488 38.598 38.000 0.183 0.000 1.262 112 I HN -0.133 nan 8.210 nan 0.000 0.456 113 P HA 0.089 nan 4.420 nan 0.000 0.261 113 P C 0.172 177.426 177.300 -0.077 0.000 1.173 113 P CA 0.031 63.103 63.100 -0.047 0.000 0.760 113 P CB 0.504 32.170 31.700 -0.057 0.000 0.783 114 K N 2.950 123.320 120.400 -0.050 0.000 2.103 114 K HA -0.192 4.128 4.320 0.000 0.000 0.207 114 K C 1.919 178.489 176.600 -0.049 0.000 1.048 114 K CA 1.632 57.905 56.287 -0.024 0.000 0.930 114 K CB -0.397 32.094 32.500 -0.016 0.000 0.716 114 K HN 0.507 nan 8.250 nan 0.000 0.444 115 A N 1.340 124.108 122.820 -0.086 0.000 1.978 115 A HA -0.230 4.090 4.320 0.000 0.000 0.220 115 A C 1.620 179.057 177.584 -0.244 0.000 1.170 115 A CA 1.865 53.830 52.037 -0.120 0.000 0.636 115 A CB -0.605 18.336 19.000 -0.100 0.000 0.810 115 A HN 0.435 nan 8.150 nan 0.000 0.448 116 N N -2.024 116.455 118.700 -0.369 0.000 2.207 116 N HA -0.024 4.716 4.740 0.000 0.000 0.182 116 N C 1.552 176.324 175.510 -1.230 0.000 1.020 116 N CA 1.014 53.566 53.050 -0.829 0.000 0.858 116 N CB -0.203 37.762 38.487 -0.870 0.000 0.991 116 N HN 0.489 nan 8.380 nan 0.000 0.427 117 F N 2.704 122.188 119.950 -0.777 0.000 2.171 117 F HA -0.110 4.417 4.527 0.000 0.000 0.300 117 F C 2.301 177.950 175.800 -0.252 0.000 1.090 117 F CA 1.263 59.020 58.000 -0.405 0.000 1.293 117 F CB 0.105 39.020 39.000 -0.142 0.000 1.013 117 F HN -0.051 nan 8.300 nan 0.000 0.486 118 E N 0.160 120.290 120.200 -0.117 0.000 2.106 118 E HA -0.195 4.155 4.350 0.000 0.000 0.192 118 E C 2.236 178.746 176.600 -0.151 0.000 0.984 118 E CA 0.971 57.314 56.400 -0.096 0.000 0.806 118 E CB -0.815 28.897 29.700 0.019 0.000 0.750 118 E HN 0.396 nan 8.360 nan 0.000 0.458 119 L N 0.329 121.407 121.223 -0.241 0.000 2.017 119 L HA -0.159 4.181 4.340 0.000 0.000 0.208 119 L C 2.106 179.014 176.870 0.063 0.000 1.073 119 L CA 1.585 56.339 54.840 -0.144 0.000 0.745 119 L CB -0.617 41.295 42.059 -0.245 0.000 0.894 119 L HN 0.162 nan 8.230 nan 0.000 0.432 120 W N -0.349 120.880 121.300 -0.119 0.000 2.358 120 W HA -0.114 4.546 4.660 0.000 0.000 0.303 120 W C 2.978 179.355 176.519 -0.237 0.000 1.208 120 W CA 1.358 58.600 57.345 -0.172 0.000 1.274 120 W CB -1.968 27.349 29.460 -0.238 0.000 1.138 120 W HN 0.485 nan 8.180 nan 0.000 0.515 121 S N -0.234 115.346 115.700 -0.200 0.000 2.402 121 S HA -0.209 4.261 4.470 0.000 0.000 0.229 121 S C 1.835 176.355 174.600 -0.133 0.000 1.021 121 S CA 1.108 59.120 58.200 -0.315 0.000 0.974 121 S CB -1.335 61.477 63.200 -0.647 0.000 0.800 121 S HN 0.196 nan 8.310 nan 0.000 0.484 122 F N 2.943 122.790 119.950 -0.172 0.000 2.146 122 F HA 0.152 4.679 4.527 0.000 0.000 0.298 122 F C 2.452 178.247 175.800 -0.009 0.000 1.096 122 F CA 0.948 58.934 58.000 -0.024 0.000 1.275 122 F CB -0.747 38.263 39.000 0.017 0.000 1.008 122 F HN 0.275 nan 8.300 nan 0.000 0.480 123 A N 0.102 123.019 122.820 0.163 0.000 1.902 123 A HA -0.110 4.210 4.320 0.000 0.000 0.217 123 A C 2.247 179.778 177.584 -0.088 0.000 1.181 123 A CA 1.910 53.956 52.037 0.016 0.000 0.623 123 A CB -1.362 17.711 19.000 0.122 0.000 0.818 123 A HN 0.307 nan 8.150 nan 0.000 0.443 124 V N -0.197 119.683 119.914 -0.056 0.000 2.427 124 V HA -0.180 3.940 4.120 0.000 0.000 0.248 124 V C 2.709 178.757 176.094 -0.076 0.000 1.051 124 V CA 2.158 64.421 62.300 -0.063 0.000 1.048 124 V CB -0.648 31.146 31.823 -0.048 0.000 0.666 124 V HN 0.548 nan 8.190 nan 0.000 0.456 125 S N 0.315 115.960 115.700 -0.091 0.000 2.399 125 S HA -0.151 4.319 4.470 0.000 0.000 0.231 125 S C 2.192 176.703 174.600 -0.148 0.000 1.022 125 S CA 1.320 59.474 58.200 -0.078 0.000 0.983 125 S CB -0.380 62.807 63.200 -0.023 0.000 0.803 125 S HN 0.656 nan 8.310 nan 0.000 0.480 126 A N 1.379 124.044 122.820 -0.258 0.000 1.898 126 A HA 0.013 4.333 4.320 0.000 0.000 0.216 126 A C 2.038 179.539 177.584 -0.137 0.000 1.181 126 A CA 1.019 52.903 52.037 -0.255 0.000 0.620 126 A CB -0.587 18.200 19.000 -0.356 0.000 0.819 126 A HN 0.482 nan 8.150 nan 0.000 0.442 127 I N 0.090 120.593 120.570 -0.111 0.000 2.252 127 I HA -0.219 3.951 4.170 0.000 0.000 0.245 127 I C 1.784 177.873 176.117 -0.047 0.000 1.102 127 I CA 1.073 62.331 61.300 -0.070 0.000 1.385 127 I CB -0.336 37.628 38.000 -0.059 0.000 1.064 127 I HN 0.278 nan 8.210 nan 0.000 0.414 128 N N 0.840 119.515 118.700 -0.042 0.000 2.409 128 N HA -0.014 4.726 4.740 0.000 0.000 0.179 128 N C 1.204 176.705 175.510 -0.015 0.000 1.032 128 N CA 1.161 54.200 53.050 -0.019 0.000 0.898 128 N CB 0.037 38.521 38.487 -0.005 0.000 0.971 128 N HN 0.429 nan 8.380 nan 0.000 0.441 129 G N 0.893 109.674 108.800 -0.032 0.000 2.291 129 G HA2 -0.246 3.714 3.960 0.000 0.000 0.271 129 G HA3 -0.246 3.714 3.960 0.000 0.000 0.271 129 G C -0.201 174.690 174.900 -0.015 0.000 1.099 129 G CA 0.140 45.227 45.100 -0.021 0.000 0.919 129 G HN 0.474 nan 8.290 nan 0.000 0.496 130 C N 1.761 121.048 119.300 -0.021 0.000 2.239 130 C HA 0.731 5.191 4.460 0.000 0.000 0.323 130 C C 2.118 177.106 174.990 -0.004 0.000 1.205 130 C CA 0.452 59.462 59.018 -0.013 0.000 1.584 130 C CB -0.136 27.621 27.740 0.029 0.000 2.201 130 C HN 1.124 nan 8.230 nan 0.000 0.475 131 S N 3.635 119.331 115.700 -0.007 0.000 2.368 131 S HA -0.256 4.214 4.470 0.000 0.000 0.225 131 S C 1.965 176.555 174.600 -0.017 0.000 1.030 131 S CA 1.808 60.003 58.200 -0.009 0.000 0.999 131 S CB -0.806 62.400 63.200 0.010 0.000 0.844 131 S HN 0.965 nan 8.310 nan 0.000 0.459 132 H N 1.303 120.322 119.070 -0.084 0.000 2.319 132 H HA -0.124 4.432 4.556 0.000 0.000 0.297 132 H C 2.066 177.300 175.328 -0.156 0.000 1.097 132 H CA 2.132 58.112 56.048 -0.113 0.000 1.285 132 H CB -0.968 28.742 29.762 -0.086 0.000 1.368 132 H HN 0.530 nan 8.280 nan 0.000 0.495 133 C N 0.415 119.789 119.300 0.123 0.000 2.457 133 C HA -0.055 4.405 4.460 0.000 0.000 0.278 133 C C 3.074 178.073 174.990 0.015 0.000 1.309 133 C CA 0.525 59.580 59.018 0.061 0.000 1.735 133 C CB -1.170 26.707 27.740 0.229 0.000 1.992 133 C HN 0.508 nan 8.230 nan 0.000 0.493 134 L N 0.810 122.030 121.223 -0.004 0.000 2.017 134 L HA -0.092 4.248 4.340 0.000 0.000 0.208 134 L C 2.616 179.511 176.870 0.042 0.000 1.073 134 L CA 1.766 56.593 54.840 -0.021 0.000 0.745 134 L CB -0.698 41.281 42.059 -0.134 0.000 0.894 134 L HN 0.248 nan 8.230 nan 0.000 0.432 135 V N -0.497 119.349 119.914 -0.113 0.000 2.307 135 V HA -0.233 3.887 4.120 0.000 0.000 0.245 135 V C 2.572 178.391 176.094 -0.457 0.000 1.045 135 V CA 1.823 63.970 62.300 -0.255 0.000 1.024 135 V CB -0.543 31.073 31.823 -0.345 0.000 0.651 135 V HN 0.566 nan 8.190 nan 0.000 0.449 136 A N -0.635 121.877 122.820 -0.513 0.000 1.873 136 A HA -0.292 4.028 4.320 0.000 0.000 0.218 136 A C 2.122 179.509 177.584 -0.328 0.000 1.193 136 A CA 2.182 53.896 52.037 -0.538 0.000 0.629 136 A CB -1.091 17.481 19.000 -0.713 0.000 0.826 136 A HN 0.784 nan 8.150 nan 0.000 0.447 137 H N -0.968 118.093 119.070 -0.015 0.000 2.423 137 H HA -0.063 4.493 4.556 0.000 0.000 0.297 137 H C 2.109 177.492 175.328 0.090 0.000 1.075 137 H CA 1.364 57.460 56.048 0.081 0.000 1.342 137 H CB -0.186 29.671 29.762 0.158 0.000 1.395 137 H HN 0.603 nan 8.280 nan 0.000 0.530 138 E N 1.145 121.492 120.200 0.245 0.000 2.051 138 E HA -0.164 4.186 4.350 0.000 0.000 0.192 138 E C 1.897 178.583 176.600 0.143 0.000 0.991 138 E CA 0.939 57.416 56.400 0.128 0.000 0.799 138 E CB -0.149 29.705 29.700 0.257 0.000 0.748 138 E HN 0.674 nan 8.360 nan 0.000 0.449 139 H N -0.720 118.347 119.070 -0.006 0.000 2.321 139 H HA -0.072 4.484 4.556 0.000 0.000 0.300 139 H C 2.140 177.449 175.328 -0.030 0.000 1.087 139 H CA 1.540 57.569 56.048 -0.031 0.000 1.319 139 H CB 0.143 29.874 29.762 -0.053 0.000 1.379 139 H HN 0.177 nan 8.280 nan 0.000 0.501 140 T N 1.429 116.052 114.554 0.116 0.000 2.746 140 T HA -0.130 4.220 4.350 0.000 0.000 0.267 140 T C 2.026 176.747 174.700 0.035 0.000 1.039 140 T CA 0.633 62.774 62.100 0.069 0.000 1.142 140 T CB -0.226 68.700 68.868 0.096 0.000 0.866 140 T HN 0.036 nan 8.240 nan 0.000 0.444 141 L N 1.295 122.529 121.223 0.019 0.000 2.012 141 L HA -0.015 4.325 4.340 0.000 0.000 0.210 141 L C 2.505 179.347 176.870 -0.047 0.000 1.073 141 L CA 1.685 56.498 54.840 -0.045 0.000 0.748 141 L CB -0.911 41.070 42.059 -0.130 0.000 0.891 141 L HN 0.208 nan 8.230 nan 0.000 0.431 142 R N -1.620 118.859 120.500 -0.036 0.000 2.115 142 R HA -0.098 4.242 4.340 0.000 0.000 0.230 142 R C 1.937 178.215 176.300 -0.037 0.000 1.111 142 R CA 1.535 57.609 56.100 -0.043 0.000 0.976 142 R CB -0.455 29.817 30.300 -0.047 0.000 0.870 142 R HN 0.342 nan 8.270 nan 0.000 0.445 143 T N 0.431 114.970 114.554 -0.024 0.000 3.035 143 T HA -0.041 4.309 4.350 0.000 0.000 0.268 143 T C 1.527 176.215 174.700 -0.020 0.000 1.109 143 T CA 1.149 63.236 62.100 -0.022 0.000 1.119 143 T CB 0.147 69.009 68.868 -0.009 0.000 0.900 143 T HN 0.217 nan 8.240 nan 0.000 0.503 144 V N -1.772 118.129 119.914 -0.021 0.000 3.376 144 V HA 0.696 4.816 4.120 0.000 0.000 0.313 144 V C 1.412 177.487 176.094 -0.031 0.000 1.393 144 V CA 0.147 62.433 62.300 -0.024 0.000 1.125 144 V CB -0.591 31.219 31.823 -0.023 0.000 1.037 144 V HN 0.425 nan 8.190 nan 0.000 0.440 145 G N 0.062 108.842 108.800 -0.034 0.000 2.175 145 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 145 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 145 G C 0.093 174.969 174.900 -0.041 0.000 0.982 145 G CA -0.008 45.072 45.100 -0.035 0.000 0.641 145 G HN 0.796 nan 8.290 nan 0.000 0.527 146 V N 2.583 122.465 119.914 -0.053 0.000 2.555 146 V HA 0.453 4.573 4.120 0.000 0.000 0.286 146 V C 0.715 176.772 176.094 -0.061 0.000 1.044 146 V CA 0.178 62.440 62.300 -0.063 0.000 1.026 146 V CB 1.093 32.861 31.823 -0.091 0.000 0.981 146 V HN 0.555 nan 8.190 nan 0.000 0.480 147 D N 4.078 124.449 120.400 -0.049 0.000 2.387 147 D HA 0.229 4.869 4.640 0.000 0.000 0.251 147 D C 1.137 177.410 176.300 -0.046 0.000 1.141 147 D CA -0.828 53.146 54.000 -0.043 0.000 0.987 147 D CB 0.571 41.352 40.800 -0.031 0.000 1.116 147 D HN 0.528 nan 8.370 nan 0.000 0.491 148 R N 0.120 120.595 120.500 -0.041 0.000 2.148 148 R HA -0.127 4.213 4.340 0.000 0.000 0.227 148 R C 0.953 177.263 176.300 0.017 0.000 1.103 148 R CA 0.841 56.925 56.100 -0.028 0.000 0.983 148 R CB -0.427 29.846 30.300 -0.045 0.000 0.874 148 R HN 0.340 nan 8.270 nan 0.000 0.451 149 E N 1.627 121.831 120.200 0.007 0.000 2.077 149 E HA -0.157 4.193 4.350 0.000 0.000 0.193 149 E C 2.121 178.777 176.600 0.093 0.000 0.989 149 E CA 1.668 58.101 56.400 0.055 0.000 0.800 149 E CB -0.351 29.364 29.700 0.025 0.000 0.746 149 E HN 0.552 nan 8.360 nan 0.000 0.452 150 A N 1.133 123.972 122.820 0.032 0.000 1.897 150 A HA -0.068 4.252 4.320 0.000 0.000 0.215 150 A C 2.360 179.938 177.584 -0.010 0.000 1.181 150 A CA 0.819 52.863 52.037 0.011 0.000 0.620 150 A CB -0.556 18.431 19.000 -0.021 0.000 0.821 150 A HN 0.151 nan 8.150 nan 0.000 0.443 151 I N -1.852 118.684 120.570 -0.057 0.000 2.226 151 I HA -0.228 3.942 4.170 0.000 0.000 0.245 151 I C 2.348 178.468 176.117 0.004 0.000 1.100 151 I CA 1.482 62.664 61.300 -0.196 0.000 1.374 151 I CB -0.363 37.456 38.000 -0.301 0.000 1.057 151 I HN 0.399 nan 8.210 nan 0.000 0.413 152 F N 2.022 121.951 119.950 -0.035 0.000 2.134 152 F HA -0.250 4.277 4.527 0.000 0.000 0.299 152 F C 2.449 178.282 175.800 0.055 0.000 1.097 152 F CA 1.949 59.975 58.000 0.045 0.000 1.264 152 F CB -0.229 38.784 39.000 0.022 0.000 1.001 152 F HN -0.003 nan 8.300 nan 0.000 0.479 153 E N 0.238 120.493 120.200 0.093 0.000 2.110 153 E HA -0.142 4.208 4.350 0.000 0.000 0.193 153 E C 2.150 178.734 176.600 -0.028 0.000 0.988 153 E CA 1.291 57.685 56.400 -0.009 0.000 0.804 153 E CB -0.420 29.296 29.700 0.026 0.000 0.745 153 E HN 0.385 nan 8.360 nan 0.000 0.458 154 A N 0.190 123.034 122.820 0.041 0.000 1.930 154 A HA -0.096 4.224 4.320 0.000 0.000 0.217 154 A C 2.123 179.787 177.584 0.133 0.000 1.175 154 A CA 1.295 53.396 52.037 0.106 0.000 0.627 154 A CB -0.675 18.436 19.000 0.185 0.000 0.815 154 A HN 0.376 nan 8.150 nan 0.000 0.443 155 L N -0.086 121.254 121.223 0.196 0.000 2.017 155 L HA -0.133 4.207 4.340 0.000 0.000 0.208 155 L C 2.178 178.980 176.870 -0.114 0.000 1.073 155 L CA 2.325 57.212 54.840 0.078 0.000 0.745 155 L CB -0.585 41.537 42.059 0.105 0.000 0.894 155 L HN 0.332 nan 8.230 nan 0.000 0.432 156 K N -0.477 119.785 120.400 -0.231 0.000 2.009 156 K HA -0.158 4.162 4.320 0.000 0.000 0.210 156 K C 2.124 178.638 176.600 -0.142 0.000 1.049 156 K CA 1.591 57.734 56.287 -0.240 0.000 0.929 156 K CB -0.517 31.810 32.500 -0.288 0.000 0.714 156 K HN 0.506 nan 8.250 nan 0.000 0.440 157 A N 1.391 124.142 122.820 -0.114 0.000 1.883 157 A HA -0.186 4.134 4.320 0.000 0.000 0.217 157 A C 2.372 179.899 177.584 -0.096 0.000 1.186 157 A CA 2.074 54.045 52.037 -0.110 0.000 0.624 157 A CB -0.887 18.045 19.000 -0.113 0.000 0.822 157 A HN 0.373 nan 8.150 nan 0.000 0.444 158 A N -0.282 122.495 122.820 -0.072 0.000 1.908 158 A HA 0.130 4.450 4.320 0.000 0.000 0.218 158 A C 2.507 180.043 177.584 -0.079 0.000 1.181 158 A CA 2.246 54.240 52.037 -0.072 0.000 0.627 158 A CB -0.999 17.959 19.000 -0.071 0.000 0.818 158 A HN 1.086 nan 8.150 nan 0.000 0.445 159 A N -0.067 122.701 122.820 -0.086 0.000 1.898 159 A HA -0.020 4.300 4.320 0.000 0.000 0.216 159 A C 1.993 179.536 177.584 -0.068 0.000 1.181 159 A CA 1.545 53.535 52.037 -0.077 0.000 0.620 159 A CB -0.473 18.476 19.000 -0.086 0.000 0.819 159 A HN 0.394 nan 8.150 nan 0.000 0.442 160 I N 0.083 120.606 120.570 -0.078 0.000 2.163 160 I HA -0.183 3.987 4.170 0.000 0.000 0.243 160 I C 2.504 178.583 176.117 -0.063 0.000 1.085 160 I CA 1.196 62.454 61.300 -0.070 0.000 1.347 160 I CB -1.457 36.494 38.000 -0.083 0.000 1.044 160 I HN 0.129 nan 8.210 nan 0.000 0.408 161 V N 0.540 120.410 119.914 -0.074 0.000 2.490 161 V HA -0.236 3.884 4.120 0.000 0.000 0.250 161 V C 2.604 178.670 176.094 -0.048 0.000 1.061 161 V CA 1.774 64.034 62.300 -0.066 0.000 1.064 161 V CB -0.641 31.134 31.823 -0.080 0.000 0.670 161 V HN 0.374 nan 8.190 nan 0.000 0.461 162 S N 0.510 116.182 115.700 -0.047 0.000 2.368 162 S HA -0.114 4.356 4.470 0.000 0.000 0.224 162 S C 2.114 176.700 174.600 -0.023 0.000 1.029 162 S CA 1.348 59.527 58.200 -0.034 0.000 0.988 162 S CB -0.670 62.508 63.200 -0.037 0.000 0.838 162 S HN 0.685 nan 8.310 nan 0.000 0.462 163 G N 1.434 110.219 108.800 -0.025 0.000 2.440 163 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 163 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 163 G C 1.462 176.357 174.900 -0.008 0.000 1.154 163 G CA 1.060 46.153 45.100 -0.012 0.000 0.767 163 G HN 0.414 nan 8.290 nan 0.000 0.552 164 V N 1.579 121.482 119.914 -0.020 0.000 2.332 164 V HA -0.177 3.943 4.120 0.000 0.000 0.248 164 V C 3.327 179.415 176.094 -0.010 0.000 1.055 164 V CA 2.120 64.409 62.300 -0.018 0.000 1.038 164 V CB -0.899 30.907 31.823 -0.028 0.000 0.651 164 V HN 0.486 nan 8.190 nan 0.000 0.450 165 A N -0.525 122.288 122.820 -0.011 0.000 1.930 165 A HA -0.271 4.049 4.320 0.000 0.000 0.217 165 A C 2.177 179.764 177.584 0.005 0.000 1.175 165 A CA 2.077 54.111 52.037 -0.005 0.000 0.627 165 A CB -0.481 18.512 19.000 -0.010 0.000 0.815 165 A HN 0.553 nan 8.150 nan 0.000 0.443 166 Q N 0.079 119.884 119.800 0.009 0.000 2.016 166 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 166 Q C 2.074 178.099 176.000 0.043 0.000 0.978 166 Q CA 2.320 58.136 55.803 0.021 0.000 0.833 166 Q CB -0.715 28.035 28.738 0.020 0.000 0.895 166 Q HN 0.499 nan 8.270 nan 0.000 0.427 167 A N 0.232 123.078 122.820 0.044 0.000 1.883 167 A HA -0.168 4.152 4.320 0.000 0.000 0.217 167 A C 2.108 179.715 177.584 0.039 0.000 1.186 167 A CA 1.643 53.717 52.037 0.062 0.000 0.624 167 A CB -1.001 18.012 19.000 0.022 0.000 0.822 167 A HN 0.458 nan 8.150 nan 0.000 0.444 168 L N -0.480 120.751 121.223 0.013 0.000 2.046 168 L HA -0.084 4.256 4.340 0.000 0.000 0.208 168 L C 2.854 179.736 176.870 0.019 0.000 1.077 168 L CA 1.920 56.763 54.840 0.005 0.000 0.747 168 L CB -0.621 41.438 42.059 -0.001 0.000 0.896 168 L HN 0.384 nan 8.230 nan 0.000 0.432 169 A N -1.218 121.617 122.820 0.024 0.000 1.908 169 A HA -0.267 4.053 4.320 0.000 0.000 0.218 169 A C 2.406 180.014 177.584 0.040 0.000 1.181 169 A CA 2.525 54.577 52.037 0.026 0.000 0.627 169 A CB -1.323 17.689 19.000 0.021 0.000 0.818 169 A HN 0.591 nan 8.150 nan 0.000 0.445 170 T N -0.202 114.391 114.554 0.064 0.000 2.708 170 T HA -0.179 4.171 4.350 0.000 0.000 0.266 170 T C 1.878 176.639 174.700 0.102 0.000 1.037 170 T CA 1.708 63.862 62.100 0.091 0.000 1.146 170 T CB -0.970 67.985 68.868 0.145 0.000 0.865 170 T HN 0.771 nan 8.240 nan 0.000 0.435 171 I N 0.416 121.047 120.570 0.101 0.000 2.286 171 I HA -0.054 4.116 4.170 0.000 0.000 0.248 171 I C 2.342 178.484 176.117 0.042 0.000 1.115 171 I CA 1.621 62.965 61.300 0.072 0.000 1.392 171 I CB -0.657 37.349 38.000 0.010 0.000 1.065 171 I HN 0.210 nan 8.210 nan 0.000 0.418 172 E N 1.865 122.083 120.200 0.029 0.000 2.204 172 E HA -0.082 4.268 4.350 0.000 0.000 0.194 172 E C 2.329 178.942 176.600 0.022 0.000 0.989 172 E CA 1.072 57.484 56.400 0.020 0.000 0.824 172 E CB -0.161 29.547 29.700 0.014 0.000 0.756 172 E HN 0.714 nan 8.360 nan 0.000 0.477 173 A N 0.986 123.823 122.820 0.029 0.000 2.021 173 A HA 0.025 4.345 4.320 0.000 0.000 0.216 173 A C 1.923 179.523 177.584 0.026 0.000 1.163 173 A CA 0.490 52.542 52.037 0.024 0.000 0.676 173 A CB -0.072 18.943 19.000 0.024 0.000 0.818 173 A HN 0.121 nan 8.150 nan 0.000 0.453 174 L N -0.033 121.213 121.223 0.038 0.000 2.653 174 L HA 0.177 4.517 4.340 0.000 0.000 0.231 174 L C 0.135 177.026 176.870 0.035 0.000 1.153 174 L CA -0.179 54.684 54.840 0.039 0.000 0.933 174 L CB -0.445 41.650 42.059 0.060 0.000 1.175 174 L HN 0.318 nan 8.230 nan 0.000 0.473 175 S N 0.000 115.717 115.700 0.028 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.212 58.200 0.020 0.000 1.107 175 S CB 0.000 63.210 63.200 0.017 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517