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 1sac_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLCFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHICVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.297 175.328 -0.051 0.000 0.993 1 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 1 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 2 T N 1.227 115.712 114.554 -0.114 0.000 2.758 2 T HA 0.129 4.474 4.350 -0.009 0.000 0.285 2 T C -0.401 174.163 174.700 -0.228 0.000 0.981 2 T CA -0.621 61.405 62.100 -0.124 0.000 0.965 2 T CB 1.094 69.952 68.868 -0.016 0.000 0.927 2 T HN 0.400 nan 8.240 nan 0.000 0.448 3 D N 3.524 123.779 120.400 -0.241 0.000 2.393 3 D HA 0.104 4.738 4.640 -0.009 0.000 0.232 3 D C 0.250 176.362 176.300 -0.314 0.000 1.192 3 D CA -0.674 53.165 54.000 -0.267 0.000 0.882 3 D CB 0.524 41.212 40.800 -0.186 0.000 1.038 3 D HN 0.151 nan 8.370 nan 0.000 0.499 4 L N 3.116 124.003 121.223 -0.560 0.000 2.653 4 L HA 0.123 4.457 4.340 -0.009 0.000 0.232 4 L C 0.571 177.210 176.870 -0.386 0.000 1.169 4 L CA 0.053 54.456 54.840 -0.729 0.000 0.951 4 L CB -1.336 39.736 42.059 -1.645 0.000 1.181 4 L HN 0.325 nan 8.230 nan 0.000 0.460 5 S N -1.246 114.373 115.700 -0.135 0.000 2.560 5 S HA 0.409 4.873 4.470 -0.009 0.000 0.284 5 S C 1.421 176.055 174.600 0.056 0.000 1.327 5 S CA 0.068 58.333 58.200 0.108 0.000 1.055 5 S CB 0.855 64.122 63.200 0.112 0.000 0.868 5 S HN 0.596 nan 8.310 nan 0.000 0.506 6 G N 1.332 110.181 108.800 0.081 0.000 2.168 6 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.263 6 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.263 6 G C -0.101 174.790 174.900 -0.015 0.000 0.977 6 G CA 0.576 45.674 45.100 -0.002 0.000 0.659 6 G HN 0.801 nan 8.290 nan 0.000 0.533 7 K N -0.468 119.967 120.400 0.060 0.000 2.385 7 K HA 0.728 5.043 4.320 -0.009 0.000 0.248 7 K C -0.009 176.670 176.600 0.132 0.000 0.955 7 K CA -0.443 55.857 56.287 0.022 0.000 0.816 7 K CB 3.086 35.536 32.500 -0.084 0.000 1.250 7 K HN 0.569 nan 8.250 nan 0.000 0.434 8 V N -1.460 118.485 119.914 0.052 0.000 3.001 8 V HA 0.597 4.712 4.120 -0.009 0.000 0.314 8 V C -0.845 175.273 176.094 0.039 0.000 1.099 8 V CA -1.129 61.247 62.300 0.127 0.000 0.989 8 V CB 1.133 33.098 31.823 0.238 0.000 1.040 8 V HN 0.470 nan 8.190 nan 0.000 0.434 9 F N 2.007 122.074 119.950 0.195 0.000 2.438 9 F HA 0.640 5.165 4.527 -0.002 0.000 0.356 9 F C 0.406 176.166 175.800 -0.066 0.000 1.099 9 F CA -0.488 57.481 58.000 -0.051 0.000 1.185 9 F CB 1.564 40.502 39.000 -0.102 0.000 1.115 9 F HN 0.556 nan 8.300 nan 0.000 0.526 10 V N 5.300 125.185 119.914 -0.047 0.000 2.448 10 V HA 0.543 4.657 4.120 -0.009 0.000 0.295 10 V C -1.155 174.703 176.094 -0.392 0.000 1.025 10 V CA -0.778 61.480 62.300 -0.069 0.000 0.859 10 V CB 0.878 32.687 31.823 -0.025 0.000 0.988 10 V HN 0.490 nan 8.190 nan 0.000 0.431 11 F N 7.886 127.803 119.950 -0.056 0.000 2.335 11 F HA 0.537 5.059 4.527 -0.008 0.000 0.365 11 F C -1.766 173.890 175.800 -0.240 0.000 1.122 11 F CA -2.111 55.796 58.000 -0.155 0.000 1.151 11 F CB 1.503 40.460 39.000 -0.072 0.000 1.282 11 F HN 0.419 nan 8.300 nan 0.000 0.513 12 P HA 0.075 nan 4.420 nan 0.000 0.245 12 P C -0.592 176.661 177.300 -0.079 0.000 1.203 12 P CA 0.393 63.370 63.100 -0.206 0.000 0.792 12 P CB 0.436 31.900 31.700 -0.393 0.000 0.997 13 R N -1.785 118.697 120.500 -0.030 0.000 2.781 13 R HA 0.566 4.901 4.340 -0.009 0.000 0.269 13 R C -0.796 175.509 176.300 0.008 0.000 1.025 13 R CA -0.974 55.141 56.100 0.025 0.000 0.914 13 R CB 1.013 31.389 30.300 0.127 0.000 1.236 13 R HN -0.257 nan 8.270 nan 0.000 0.465 14 E N 1.066 121.266 120.200 -0.001 0.000 2.301 14 E HA 0.423 4.767 4.350 -0.009 0.000 0.275 14 E C -1.081 175.537 176.600 0.030 0.000 1.030 14 E CA -0.199 56.196 56.400 -0.008 0.000 0.852 14 E CB 0.997 30.685 29.700 -0.019 0.000 1.060 14 E HN 0.704 nan 8.360 nan 0.000 0.401 15 S N 1.502 117.221 115.700 0.032 0.000 2.656 15 S HA 0.099 4.564 4.470 -0.009 0.000 0.265 15 S C -1.018 173.616 174.600 0.057 0.000 1.110 15 S CA -0.675 57.559 58.200 0.057 0.000 0.821 15 S CB 1.231 64.483 63.200 0.087 0.000 1.099 15 S HN 0.358 nan 8.310 nan 0.000 0.471 16 V N 1.011 120.979 119.914 0.090 0.000 3.006 16 V HA 0.451 4.565 4.120 -0.009 0.000 0.357 16 V C 0.586 176.812 176.094 0.221 0.000 1.377 16 V CA 1.047 63.429 62.300 0.136 0.000 1.198 16 V CB -0.192 31.715 31.823 0.141 0.000 1.216 16 V HN 1.052 nan 8.190 nan 0.000 0.520 17 T N -0.817 113.841 114.554 0.173 0.000 3.232 17 T HA 0.206 4.551 4.350 -0.009 0.000 0.259 17 T C 0.106 174.971 174.700 0.275 0.000 0.987 17 T CA 0.015 62.262 62.100 0.245 0.000 1.096 17 T CB 0.209 69.186 68.868 0.181 0.000 1.131 17 T HN 0.426 nan 8.240 nan 0.000 0.445 18 D N 3.270 123.782 120.400 0.187 0.000 2.493 18 D HA 0.269 4.903 4.640 -0.009 0.000 0.240 18 D C 0.133 176.560 176.300 0.213 0.000 1.142 18 D CA 0.806 54.916 54.000 0.184 0.000 0.872 18 D CB 0.197 41.115 40.800 0.197 0.000 1.173 18 D HN 0.657 nan 8.370 nan 0.000 0.467 19 H N -1.962 117.137 119.070 0.048 0.000 2.984 19 H HA 0.396 4.946 4.556 -0.009 0.000 0.298 19 H C -1.789 173.538 175.328 -0.002 0.000 1.378 19 H CA -1.047 55.007 56.048 0.010 0.000 1.241 19 H CB 0.273 29.843 29.762 -0.321 0.000 1.894 19 H HN 0.223 nan 8.280 nan 0.000 0.511 20 V N 1.512 121.401 119.914 -0.043 0.000 2.604 20 V HA 0.521 4.636 4.120 -0.009 0.000 0.305 20 V C -1.082 174.977 176.094 -0.059 0.000 1.043 20 V CA -0.779 61.393 62.300 -0.213 0.000 0.888 20 V CB 1.795 33.313 31.823 -0.508 0.000 0.995 20 V HN 0.745 nan 8.190 nan 0.000 0.429 21 N N 5.230 123.916 118.700 -0.023 0.000 2.434 21 N HA 0.499 5.233 4.740 -0.009 0.000 0.272 21 N C -0.953 174.575 175.510 0.030 0.000 1.040 21 N CA -0.287 52.774 53.050 0.018 0.000 0.956 21 N CB 1.496 40.002 38.487 0.031 0.000 1.108 21 N HN 0.559 nan 8.380 nan 0.000 0.481 22 L N 3.115 124.344 121.223 0.010 0.000 2.275 22 L HA 0.509 4.843 4.340 -0.009 0.000 0.288 22 L C 0.112 177.005 176.870 0.038 0.000 1.046 22 L CA -0.450 54.434 54.840 0.075 0.000 0.805 22 L CB 0.648 42.759 42.059 0.087 0.000 1.193 22 L HN 0.422 nan 8.230 nan 0.000 0.426 23 I N 2.345 122.952 120.570 0.062 0.000 2.433 23 I HA 0.496 4.660 4.170 -0.009 0.000 0.292 23 I C 0.025 176.165 176.117 0.040 0.000 1.001 23 I CA -0.118 61.196 61.300 0.022 0.000 1.119 23 I CB 2.075 40.078 38.000 0.005 0.000 1.289 23 I HN 0.506 nan 8.210 nan 0.000 0.438 24 T N 6.359 120.931 114.554 0.030 0.000 3.032 24 T HA 0.459 4.803 4.350 -0.009 0.000 0.312 24 T C -2.514 172.210 174.700 0.040 0.000 1.078 24 T CA -1.171 60.959 62.100 0.050 0.000 1.028 24 T CB 1.548 70.464 68.868 0.080 0.000 1.091 24 T HN 0.380 nan 8.240 nan 0.000 0.457 25 P HA 0.248 nan 4.420 nan 0.000 0.235 25 P C -0.055 177.278 177.300 0.056 0.000 1.725 25 P CA -0.502 62.623 63.100 0.042 0.000 0.894 25 P CB -0.401 31.321 31.700 0.036 0.000 1.704 26 L N 0.827 122.092 121.223 0.069 0.000 2.562 26 L HA 0.013 4.347 4.340 -0.009 0.000 0.271 26 L C 1.078 177.999 176.870 0.085 0.000 1.167 26 L CA 1.074 55.971 54.840 0.096 0.000 0.917 26 L CB -0.308 41.832 42.059 0.136 0.000 1.187 26 L HN 0.077 nan 8.230 nan 0.000 0.482 27 E N 3.063 123.309 120.200 0.076 0.000 2.490 27 E HA 0.118 4.462 4.350 -0.009 0.000 0.209 27 E C -0.096 176.536 176.600 0.055 0.000 0.971 27 E CA -0.041 56.394 56.400 0.057 0.000 0.988 27 E CB 0.666 30.391 29.700 0.041 0.000 1.029 27 E HN 0.477 nan 8.360 nan 0.000 0.496 28 K N 1.923 122.365 120.400 0.071 0.000 2.292 28 K HA 0.330 4.645 4.320 -0.009 0.000 0.257 28 K C -2.762 173.892 176.600 0.090 0.000 0.940 28 K CA -2.434 53.885 56.287 0.053 0.000 0.811 28 K CB 1.613 34.145 32.500 0.053 0.000 1.120 28 K HN -0.237 nan 8.250 nan 0.000 0.428 29 P HA -0.026 nan 4.420 nan 0.000 0.268 29 P C -0.847 176.590 177.300 0.228 0.000 1.208 29 P CA 0.002 63.184 63.100 0.136 0.000 0.777 29 P CB 0.489 32.216 31.700 0.045 0.000 0.875 30 L N 2.481 123.890 121.223 0.311 0.000 2.276 30 L HA 0.199 4.533 4.340 -0.009 0.000 0.286 30 L C 1.598 178.771 176.870 0.505 0.000 1.061 30 L CA 0.173 55.240 54.840 0.378 0.000 0.807 30 L CB 0.872 43.151 42.059 0.367 0.000 1.177 30 L HN 0.513 nan 8.230 nan 0.000 0.429 31 Q N 2.054 122.116 119.800 0.436 0.000 2.324 31 Q HA 0.129 4.463 4.340 -0.009 0.000 0.207 31 Q C -0.186 175.892 176.000 0.129 0.000 0.928 31 Q CA 0.497 56.483 55.803 0.306 0.000 0.890 31 Q CB 0.757 29.664 28.738 0.282 0.000 1.001 31 Q HN 0.631 nan 8.270 nan 0.000 0.517 32 N N -0.182 118.636 118.700 0.197 0.000 2.240 32 N HA 0.400 5.134 4.740 -0.009 0.000 0.302 32 N C -1.242 174.462 175.510 0.324 0.000 1.106 32 N CA -0.343 52.769 53.050 0.104 0.000 0.778 32 N CB 1.923 40.417 38.487 0.012 0.000 1.431 32 N HN 0.084 nan 8.380 nan 0.000 0.479 33 F N -1.994 118.069 119.950 0.187 0.000 2.693 33 F HA 0.650 5.171 4.527 -0.010 0.000 0.309 33 F C -1.240 174.659 175.800 0.165 0.000 1.129 33 F CA -0.729 57.389 58.000 0.196 0.000 0.948 33 F CB 1.338 40.457 39.000 0.198 0.000 1.315 33 F HN 0.133 nan 8.300 nan 0.000 0.447 34 T N 3.267 118.068 114.554 0.412 0.000 2.861 34 T HA 0.673 5.017 4.350 -0.009 0.000 0.287 34 T C -1.769 173.295 174.700 0.606 0.000 1.003 34 T CA -0.455 61.868 62.100 0.371 0.000 0.977 34 T CB 1.671 70.647 68.868 0.181 0.000 0.996 34 T HN 0.815 nan 8.240 nan 0.000 0.448 35 L N 3.213 124.707 121.223 0.451 0.000 2.376 35 L HA 0.740 5.074 4.340 -0.009 0.000 0.275 35 L C -1.328 175.692 176.870 0.250 0.000 0.987 35 L CA -0.354 54.675 54.840 0.316 0.000 0.828 35 L CB 0.727 42.843 42.059 0.094 0.000 1.249 35 L HN 0.827 nan 8.230 nan 0.000 0.409 36 C N 5.017 124.515 119.300 0.330 0.000 2.507 36 C HA 0.916 5.370 4.460 -0.009 0.000 0.319 36 C C -0.530 174.586 174.990 0.210 0.000 1.208 36 C CA -0.832 58.263 59.018 0.129 0.000 1.619 36 C CB 0.656 28.597 27.740 0.336 0.000 2.230 36 C HN 0.794 nan 8.230 nan 0.000 0.492 37 F N -0.837 119.083 119.950 -0.050 0.000 2.741 37 F HA 0.737 5.258 4.527 -0.011 0.000 0.313 37 F C -0.776 175.039 175.800 0.023 0.000 1.153 37 F CA -1.310 56.681 58.000 -0.016 0.000 0.931 37 F CB 0.875 39.856 39.000 -0.031 0.000 1.335 37 F HN 0.356 nan 8.300 nan 0.000 0.460 38 R N 1.098 121.811 120.500 0.355 0.000 2.540 38 R HA 0.900 5.235 4.340 -0.009 0.000 0.287 38 R C -1.001 175.637 176.300 0.564 0.000 0.980 38 R CA -1.005 55.366 56.100 0.453 0.000 0.966 38 R CB 1.870 32.486 30.300 0.527 0.000 1.106 38 R HN 0.974 nan 8.270 nan 0.000 0.480 39 A N 1.834 124.950 122.820 0.492 0.000 2.515 39 A HA 0.572 4.887 4.320 -0.009 0.000 0.296 39 A C -1.996 175.720 177.584 0.220 0.000 1.094 39 A CA -0.533 51.770 52.037 0.443 0.000 0.718 39 A CB 1.763 21.036 19.000 0.454 0.000 1.307 39 A HN 0.620 nan 8.150 nan 0.000 0.408 40 Y N 0.898 121.157 120.300 -0.069 0.000 2.322 40 Y HA 0.690 5.234 4.550 -0.010 0.000 0.324 40 Y C -0.488 175.300 175.900 -0.188 0.000 1.027 40 Y CA -1.081 56.769 58.100 -0.416 0.000 1.179 40 Y CB 1.639 39.338 38.460 -1.269 0.000 1.136 40 Y HN 0.892 nan 8.280 nan 0.000 0.449 41 S N 3.416 119.080 115.700 -0.059 0.000 2.541 41 S HA 0.484 4.948 4.470 -0.009 0.000 0.271 41 S C -0.992 173.480 174.600 -0.213 0.000 1.133 41 S CA -0.548 57.482 58.200 -0.283 0.000 0.876 41 S CB 1.020 64.022 63.200 -0.329 0.000 1.105 41 S HN 0.685 nan 8.310 nan 0.000 0.470 42 D N 2.690 122.924 120.400 -0.278 0.000 2.535 42 D HA 0.220 4.854 4.640 -0.009 0.000 0.229 42 D C 0.026 176.391 176.300 0.108 0.000 1.238 42 D CA -0.370 53.516 54.000 -0.189 0.000 0.824 42 D CB -0.138 40.447 40.800 -0.358 0.000 1.045 42 D HN 0.274 nan 8.370 nan 0.000 0.500 43 L N 1.000 122.250 121.223 0.044 0.000 2.525 43 L HA 0.104 4.438 4.340 -0.009 0.000 0.278 43 L C 1.488 178.531 176.870 0.289 0.000 1.218 43 L CA 0.555 55.454 54.840 0.098 0.000 0.878 43 L CB 0.900 42.911 42.059 -0.080 0.000 1.127 43 L HN 0.004 nan 8.230 nan 0.000 0.492 44 S N 1.884 117.666 115.700 0.136 0.000 2.506 44 S HA 0.156 4.620 4.470 -0.009 0.000 0.219 44 S C 0.608 175.170 174.600 -0.063 0.000 1.031 44 S CA -0.244 57.907 58.200 -0.082 0.000 0.911 44 S CB 0.173 63.299 63.200 -0.123 0.000 0.812 44 S HN 0.716 nan 8.310 nan 0.000 0.497 45 R N 1.360 121.875 120.500 0.025 0.000 2.726 45 R HA 0.637 4.972 4.340 -0.009 0.000 0.272 45 R C 0.186 176.508 176.300 0.037 0.000 1.097 45 R CA -0.166 55.949 56.100 0.025 0.000 1.198 45 R CB 0.139 30.466 30.300 0.045 0.000 1.114 45 R HN 0.067 nan 8.270 nan 0.000 0.550 46 A N 1.154 123.955 122.820 -0.032 0.000 2.445 46 A HA 0.335 4.649 4.320 -0.009 0.000 0.242 46 A C -0.817 176.668 177.584 -0.165 0.000 1.075 46 A CA -0.185 51.738 52.037 -0.190 0.000 0.777 46 A CB -0.266 18.724 19.000 -0.017 0.000 1.013 46 A HN 0.740 nan 8.150 nan 0.000 0.493 47 Y N -0.614 119.414 120.300 -0.455 0.000 2.581 47 Y HA 0.658 5.202 4.550 -0.009 0.000 0.337 47 Y C -0.133 175.405 175.900 -0.604 0.000 1.108 47 Y CA -0.897 56.983 58.100 -0.367 0.000 1.033 47 Y CB 0.846 39.272 38.460 -0.057 0.000 1.318 47 Y HN 0.552 nan 8.280 nan 0.000 0.459 48 S N 2.037 117.664 115.700 -0.123 0.000 2.499 48 S HA 0.308 4.773 4.470 -0.009 0.000 0.275 48 S C 0.253 174.881 174.600 0.047 0.000 1.257 48 S CA -0.542 57.653 58.200 -0.008 0.000 1.050 48 S CB 0.372 63.632 63.200 0.099 0.000 0.937 48 S HN 0.694 nan 8.310 nan 0.000 0.490 49 L N 4.409 125.674 121.223 0.069 0.000 2.298 49 L HA 0.510 4.845 4.340 -0.009 0.000 0.209 49 L C 0.079 176.867 176.870 -0.136 0.000 1.084 49 L CA 1.066 55.870 54.840 -0.060 0.000 0.816 49 L CB -0.635 41.555 42.059 0.217 0.000 0.967 49 L HN 0.801 nan 8.230 nan 0.000 0.460 50 F N -0.611 119.265 119.950 -0.123 0.000 2.881 50 F HA 0.349 4.870 4.527 -0.011 0.000 0.348 50 F C -0.610 175.200 175.800 0.017 0.000 1.240 50 F CA -0.733 57.200 58.000 -0.112 0.000 1.130 50 F CB 1.224 40.159 39.000 -0.109 0.000 1.417 50 F HN -0.282 nan 8.300 nan 0.000 0.585 51 S N 6.217 121.751 115.700 -0.277 0.000 2.594 51 S HA 0.455 4.919 4.470 -0.009 0.000 0.322 51 S C -1.927 172.560 174.600 -0.189 0.000 1.085 51 S CA -0.288 57.841 58.200 -0.118 0.000 1.116 51 S CB 0.364 63.504 63.200 -0.101 0.000 0.979 51 S HN 0.576 nan 8.310 nan 0.000 0.465 52 Y N 5.615 125.843 120.300 -0.120 0.000 2.464 52 Y HA 0.598 5.142 4.550 -0.010 0.000 0.326 52 Y C -0.851 175.072 175.900 0.038 0.000 0.969 52 Y CA -1.042 57.033 58.100 -0.042 0.000 1.270 52 Y CB 0.453 38.999 38.460 0.144 0.000 1.103 52 Y HN 0.630 nan 8.280 nan 0.000 0.491 53 N N 2.223 121.012 118.700 0.148 0.000 2.335 53 N HA 0.598 5.333 4.740 -0.009 0.000 0.304 53 N C -0.771 174.887 175.510 0.248 0.000 1.135 53 N CA -0.389 52.784 53.050 0.205 0.000 0.817 53 N CB 1.883 40.465 38.487 0.160 0.000 1.294 53 N HN 0.610 nan 8.380 nan 0.000 0.497 54 T N -2.201 112.495 114.554 0.237 0.000 2.926 54 T HA 0.395 4.739 4.350 -0.009 0.000 0.289 54 T C -0.183 174.412 174.700 -0.175 0.000 1.054 54 T CA -0.857 61.310 62.100 0.113 0.000 1.015 54 T CB 0.912 69.847 68.868 0.112 0.000 1.167 54 T HN 0.307 nan 8.240 nan 0.000 0.526 55 Q N 0.305 119.724 119.800 -0.635 0.000 2.275 55 Q HA 0.365 4.699 4.340 -0.009 0.000 0.293 55 Q C 1.448 177.309 176.000 -0.232 0.000 1.129 55 Q CA 1.724 57.128 55.803 -0.666 0.000 0.971 55 Q CB -0.502 27.871 28.738 -0.609 0.000 1.098 55 Q HN 1.276 nan 8.270 nan 0.000 0.386 56 G N 3.689 112.410 108.800 -0.132 0.000 2.162 56 G HA2 -0.322 3.632 3.960 -0.009 0.000 0.260 56 G HA3 -0.322 3.632 3.960 -0.009 0.000 0.260 56 G C -0.118 174.785 174.900 0.004 0.000 0.976 56 G CA 0.090 45.164 45.100 -0.043 0.000 0.655 56 G HN 0.561 nan 8.290 nan 0.000 0.533 57 R N 0.282 120.797 120.500 0.024 0.000 2.473 57 R HA 0.424 4.758 4.340 -0.009 0.000 0.303 57 R C -1.316 175.037 176.300 0.089 0.000 1.002 57 R CA -0.828 55.314 56.100 0.070 0.000 0.884 57 R CB 1.262 31.624 30.300 0.103 0.000 1.173 57 R HN 0.190 nan 8.270 nan 0.000 0.464 58 D N 1.562 122.003 120.400 0.069 0.000 2.302 58 D HA 0.095 4.729 4.640 -0.009 0.000 0.248 58 D C -0.054 176.278 176.300 0.054 0.000 1.094 58 D CA 0.355 54.387 54.000 0.054 0.000 0.897 58 D CB 0.654 41.468 40.800 0.023 0.000 1.200 58 D HN 0.398 nan 8.370 nan 0.000 0.429 59 N N 1.747 120.465 118.700 0.030 0.000 2.740 59 N HA -0.217 4.517 4.740 -0.009 0.000 0.248 59 N C 0.560 176.119 175.510 0.081 0.000 1.062 59 N CA 0.853 53.897 53.050 -0.010 0.000 0.704 59 N CB -0.923 37.495 38.487 -0.115 0.000 0.968 59 N HN 0.559 nan 8.380 nan 0.000 0.547 60 E N 0.123 120.407 120.200 0.140 0.000 2.110 60 E HA -0.005 4.339 4.350 -0.009 0.000 0.193 60 E C 0.371 177.001 176.600 0.049 0.000 0.988 60 E CA 1.077 57.573 56.400 0.159 0.000 0.804 60 E CB 0.156 30.034 29.700 0.297 0.000 0.745 60 E HN 0.444 nan 8.360 nan 0.000 0.458 61 L N 0.007 121.274 121.223 0.072 0.000 2.661 61 L HA 0.431 4.765 4.340 -0.009 0.000 0.263 61 L C -2.276 174.704 176.870 0.184 0.000 0.956 61 L CA -0.828 53.995 54.840 -0.027 0.000 0.918 61 L CB 1.571 43.343 42.059 -0.479 0.000 1.280 61 L HN -0.014 nan 8.230 nan 0.000 0.416 62 L N 6.130 127.485 121.223 0.219 0.000 2.439 62 L HA 0.771 5.105 4.340 -0.009 0.000 0.270 62 L C -1.433 175.676 176.870 0.398 0.000 0.972 62 L CA -0.379 54.610 54.840 0.249 0.000 0.836 62 L CB 2.176 44.212 42.059 -0.039 0.000 1.255 62 L HN 0.357 nan 8.230 nan 0.000 0.404 63 V N 5.645 125.828 119.914 0.449 0.000 2.370 63 V HA 0.400 4.514 4.120 -0.009 0.000 0.279 63 V C -0.978 175.408 176.094 0.486 0.000 1.029 63 V CA -0.450 62.160 62.300 0.516 0.000 0.870 63 V CB 1.001 33.158 31.823 0.557 0.000 0.984 63 V HN 0.700 nan 8.190 nan 0.000 0.451 64 Y N 4.059 124.557 120.300 0.329 0.000 2.391 64 Y HA 0.481 5.026 4.550 -0.009 0.000 0.341 64 Y C 0.009 175.945 175.900 0.059 0.000 0.965 64 Y CA -0.876 57.334 58.100 0.183 0.000 1.067 64 Y CB 1.777 40.376 38.460 0.231 0.000 1.199 64 Y HN 0.547 nan 8.280 nan 0.000 0.450 65 K N 4.745 124.894 120.400 -0.419 0.000 2.253 65 K HA 0.187 4.502 4.320 -0.009 0.000 0.277 65 K C 0.318 176.601 176.600 -0.529 0.000 1.053 65 K CA -0.342 55.605 56.287 -0.567 0.000 0.892 65 K CB 0.971 32.928 32.500 -0.906 0.000 1.102 65 K HN 0.791 nan 8.250 nan 0.000 0.469 66 E N 3.639 123.685 120.200 -0.257 0.000 2.112 66 E HA -0.088 4.257 4.350 -0.009 0.000 0.190 66 E C 0.235 176.727 176.600 -0.179 0.000 0.979 66 E CA 1.052 57.407 56.400 -0.076 0.000 0.814 66 E CB 0.157 29.833 29.700 -0.040 0.000 0.762 66 E HN 0.693 nan 8.360 nan 0.000 0.460 67 R N -2.294 118.039 120.500 -0.279 0.000 3.012 67 R HA 0.223 4.558 4.340 -0.009 0.000 0.287 67 R C -1.024 175.096 176.300 -0.300 0.000 0.990 67 R CA -0.651 55.295 56.100 -0.256 0.000 0.839 67 R CB 0.415 30.607 30.300 -0.179 0.000 1.317 67 R HN -0.195 nan 8.270 nan 0.000 0.518 68 V N 1.543 121.293 119.914 -0.272 0.000 2.644 68 V HA 0.238 4.353 4.120 -0.009 0.000 0.305 68 V C 1.612 177.600 176.094 -0.176 0.000 1.053 68 V CA 2.229 64.401 62.300 -0.213 0.000 1.186 68 V CB 0.506 32.194 31.823 -0.226 0.000 0.895 68 V HN 1.109 nan 8.190 nan 0.000 0.490 69 G N 3.831 112.540 108.800 -0.151 0.000 2.176 69 G HA2 -0.236 3.718 3.960 -0.009 0.000 0.253 69 G HA3 -0.236 3.718 3.960 -0.009 0.000 0.253 69 G C 0.045 174.861 174.900 -0.140 0.000 0.979 69 G CA 0.320 45.371 45.100 -0.082 0.000 0.641 69 G HN 0.875 nan 8.290 nan 0.000 0.530 70 E N -0.314 119.676 120.200 -0.350 0.000 2.302 70 E HA 0.623 4.967 4.350 -0.009 0.000 0.263 70 E C -1.217 175.088 176.600 -0.492 0.000 0.897 70 E CA -0.889 55.334 56.400 -0.296 0.000 0.809 70 E CB 0.948 30.522 29.700 -0.210 0.000 1.270 70 E HN 0.228 nan 8.360 nan 0.000 0.410 71 Y N 1.213 121.337 120.300 -0.294 0.000 2.429 71 Y HA 0.523 5.067 4.550 -0.010 0.000 0.342 71 Y C 0.094 175.795 175.900 -0.332 0.000 1.004 71 Y CA -0.650 57.233 58.100 -0.360 0.000 1.075 71 Y CB 2.537 40.581 38.460 -0.694 0.000 1.214 71 Y HN 0.306 nan 8.280 nan 0.000 0.455 72 S N 2.590 118.364 115.700 0.123 0.000 2.542 72 S HA 0.682 5.146 4.470 -0.009 0.000 0.293 72 S C -1.806 173.099 174.600 0.509 0.000 1.089 72 S CA -0.644 57.694 58.200 0.230 0.000 0.961 72 S CB 1.679 65.005 63.200 0.209 0.000 1.062 72 S HN 0.500 nan 8.310 nan 0.000 0.483 73 L N 3.101 124.599 121.223 0.458 0.000 2.406 73 L HA 0.625 4.959 4.340 -0.009 0.000 0.272 73 L C -2.135 174.867 176.870 0.219 0.000 0.980 73 L CA -0.331 54.774 54.840 0.442 0.000 0.831 73 L CB 0.844 43.118 42.059 0.359 0.000 1.253 73 L HN 0.594 nan 8.230 nan 0.000 0.406 74 Y N 5.882 126.243 120.300 0.101 0.000 2.331 74 Y HA 0.605 5.149 4.550 -0.010 0.000 0.338 74 Y C -0.125 175.728 175.900 -0.079 0.000 0.992 74 Y CA -0.917 57.190 58.100 0.012 0.000 1.121 74 Y CB 1.471 39.939 38.460 0.013 0.000 1.184 74 Y HN 0.323 nan 8.280 nan 0.000 0.469 75 I N 2.769 123.305 120.570 -0.057 0.000 2.382 75 I HA 0.297 4.462 4.170 -0.009 0.000 0.285 75 I C 0.763 176.690 176.117 -0.317 0.000 1.007 75 I CA -0.723 60.398 61.300 -0.299 0.000 1.142 75 I CB 1.051 38.612 38.000 -0.731 0.000 1.289 75 I HN 0.869 nan 8.210 nan 0.000 0.453 76 G N 6.424 115.084 108.800 -0.234 0.000 2.350 76 G HA2 -0.332 3.623 3.960 -0.009 0.000 0.298 76 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.298 76 G C 0.935 175.811 174.900 -0.039 0.000 1.037 76 G CA 0.767 45.704 45.100 -0.272 0.000 1.074 76 G HN 0.854 nan 8.290 nan 0.000 0.511 77 R N -2.193 118.368 120.500 0.101 0.000 3.977 77 R HA -0.195 4.140 4.340 -0.009 0.000 0.428 77 R C 0.785 177.195 176.300 0.183 0.000 1.079 77 R CA 1.824 58.036 56.100 0.187 0.000 1.269 77 R CB -1.655 28.720 30.300 0.125 0.000 1.856 77 R HN 0.820 nan 8.270 nan 0.000 0.551 78 H N 0.482 119.506 119.070 -0.076 0.000 2.482 78 H HA 0.428 4.978 4.556 -0.010 0.000 0.344 78 H C 0.193 175.386 175.328 -0.225 0.000 1.151 78 H CA -0.443 55.521 56.048 -0.139 0.000 1.300 78 H CB 1.551 31.214 29.762 -0.164 0.000 1.494 78 H HN 0.027 nan 8.280 nan 0.000 0.542 79 K N 1.340 121.604 120.400 -0.226 0.000 2.498 79 K HA 0.424 4.738 4.320 -0.009 0.000 0.254 79 K C -1.716 174.754 176.600 -0.216 0.000 0.933 79 K CA -0.718 55.308 56.287 -0.435 0.000 0.806 79 K CB 2.111 34.002 32.500 -1.015 0.000 1.301 79 K HN 0.420 nan 8.250 nan 0.000 0.432 80 V N -0.799 119.040 119.914 -0.125 0.000 2.735 80 V HA 0.679 4.793 4.120 -0.009 0.000 0.310 80 V C -0.857 175.255 176.094 0.031 0.000 1.061 80 V CA -0.553 61.740 62.300 -0.011 0.000 0.913 80 V CB 1.591 33.458 31.823 0.073 0.000 1.005 80 V HN 0.817 nan 8.190 nan 0.000 0.428 81 T N 2.502 117.060 114.554 0.006 0.000 2.876 81 T HA 0.740 5.085 4.350 -0.009 0.000 0.289 81 T C -0.408 174.271 174.700 -0.035 0.000 1.014 81 T CA -0.477 61.608 62.100 -0.024 0.000 0.986 81 T CB 1.811 70.645 68.868 -0.055 0.000 1.021 81 T HN 0.878 nan 8.240 nan 0.000 0.458 82 S N 1.548 117.181 115.700 -0.111 0.000 2.549 82 S HA 0.569 5.034 4.470 -0.009 0.000 0.280 82 S C -0.869 173.665 174.600 -0.110 0.000 1.109 82 S CA -0.995 57.145 58.200 -0.099 0.000 0.905 82 S CB 1.689 64.843 63.200 -0.078 0.000 1.081 82 S HN 0.549 nan 8.310 nan 0.000 0.477 83 K N 0.910 121.270 120.400 -0.066 0.000 2.221 83 K HA 0.850 5.164 4.320 -0.009 0.000 0.243 83 K C -1.253 175.334 176.600 -0.023 0.000 0.968 83 K CA -0.855 55.407 56.287 -0.042 0.000 0.846 83 K CB 2.082 34.555 32.500 -0.044 0.000 1.141 83 K HN 0.299 nan 8.250 nan 0.000 0.434 84 V N 2.333 122.252 119.914 0.008 0.000 3.120 84 V HA 0.384 4.499 4.120 -0.009 0.000 0.303 84 V C -1.395 174.715 176.094 0.027 0.000 1.238 84 V CA -0.912 61.397 62.300 0.016 0.000 1.008 84 V CB 1.913 33.759 31.823 0.038 0.000 1.064 84 V HN 0.657 nan 8.190 nan 0.000 0.434 85 I N 4.463 125.044 120.570 0.019 0.000 2.533 85 I HA 0.405 4.569 4.170 -0.009 0.000 0.284 85 I C 0.199 176.348 176.117 0.052 0.000 1.109 85 I CA 0.667 61.983 61.300 0.027 0.000 1.412 85 I CB 0.723 38.734 38.000 0.018 0.000 1.396 85 I HN 0.706 nan 8.210 nan 0.000 0.543 86 E N 6.253 126.492 120.200 0.065 0.000 2.366 86 E HA 0.420 4.764 4.350 -0.009 0.000 0.278 86 E C -1.390 175.278 176.600 0.114 0.000 0.923 86 E CA -0.906 55.554 56.400 0.101 0.000 0.761 86 E CB 1.685 31.460 29.700 0.125 0.000 1.231 86 E HN 0.393 nan 8.360 nan 0.000 0.443 87 K N 1.974 122.453 120.400 0.132 0.000 2.118 87 K HA 0.447 4.761 4.320 -0.009 0.000 0.267 87 K C -1.116 175.619 176.600 0.226 0.000 0.991 87 K CA -0.570 55.804 56.287 0.145 0.000 0.916 87 K CB 1.042 33.604 32.500 0.103 0.000 1.041 87 K HN 0.302 nan 8.250 nan 0.000 0.455 88 F N 2.601 122.583 119.950 0.054 0.000 2.561 88 F HA 0.425 4.947 4.527 -0.008 0.000 0.313 88 F C -2.357 173.474 175.800 0.051 0.000 1.126 88 F CA -2.160 55.874 58.000 0.057 0.000 0.918 88 F CB 1.093 40.116 39.000 0.038 0.000 1.199 88 F HN 0.389 nan 8.300 nan 0.000 0.444 89 P HA 0.756 nan 4.420 nan 0.000 0.277 89 P C -1.673 175.576 177.300 -0.085 0.000 1.240 89 P CA -0.554 62.177 63.100 -0.615 0.000 0.798 89 P CB 1.464 32.741 31.700 -0.706 0.000 0.979 90 A N 1.889 124.759 122.820 0.083 0.000 2.589 90 A HA 0.628 4.942 4.320 -0.009 0.000 0.296 90 A C -2.989 174.627 177.584 0.054 0.000 1.062 90 A CA -1.303 50.785 52.037 0.085 0.000 0.686 90 A CB 0.653 19.705 19.000 0.087 0.000 1.282 90 A HN 0.352 nan 8.150 nan 0.000 0.404 91 P HA 0.386 nan 4.420 nan 0.000 0.269 91 P C -0.722 176.609 177.300 0.052 0.000 1.215 91 P CA -0.122 62.791 63.100 -0.312 0.000 0.780 91 P CB 0.929 32.393 31.700 -0.393 0.000 0.898 92 V N 2.209 122.218 119.914 0.159 0.000 2.841 92 V HA 0.303 4.418 4.120 -0.009 0.000 0.310 92 V C -1.167 175.096 176.094 0.282 0.000 1.090 92 V CA -0.673 61.763 62.300 0.226 0.000 0.930 92 V CB 1.864 33.828 31.823 0.235 0.000 1.014 92 V HN 0.601 nan 8.190 nan 0.000 0.425 93 H N 6.512 125.680 119.070 0.163 0.000 2.519 93 H HA 0.541 5.091 4.556 -0.009 0.000 0.316 93 H C -1.149 174.146 175.328 -0.056 0.000 1.065 93 H CA -0.443 55.678 56.048 0.121 0.000 1.264 93 H CB 1.340 31.281 29.762 0.299 0.000 1.413 93 H HN 0.552 nan 8.280 nan 0.000 0.465 94 I N 5.691 125.853 120.570 -0.680 0.000 2.389 94 I HA 0.169 4.334 4.170 -0.009 0.000 0.288 94 I C -0.304 175.365 176.117 -0.745 0.000 0.999 94 I CA -0.609 60.280 61.300 -0.685 0.000 1.129 94 I CB 1.367 38.877 38.000 -0.816 0.000 1.288 94 I HN 0.471 nan 8.210 nan 0.000 0.444 95 C N 5.800 124.892 119.300 -0.347 0.000 2.355 95 C HA 0.714 5.169 4.460 -0.009 0.000 0.332 95 C C 0.091 175.045 174.990 -0.060 0.000 1.255 95 C CA -0.674 58.255 59.018 -0.149 0.000 1.792 95 C CB 1.597 29.310 27.740 -0.045 0.000 2.300 95 C HN 0.571 nan 8.230 nan 0.000 0.515 96 V N 3.692 123.559 119.914 -0.077 0.000 2.709 96 V HA 0.845 4.959 4.120 -0.009 0.000 0.308 96 V C -0.306 175.721 176.094 -0.113 0.000 1.062 96 V CA 0.078 62.243 62.300 -0.225 0.000 0.901 96 V CB 2.403 33.925 31.823 -0.501 0.000 1.003 96 V HN 1.098 nan 8.190 nan 0.000 0.425 97 S N 5.030 120.604 115.700 -0.211 0.000 2.599 97 S HA 0.844 5.308 4.470 -0.009 0.000 0.294 97 S C -1.426 172.934 174.600 -0.400 0.000 1.094 97 S CA -0.683 57.320 58.200 -0.328 0.000 0.931 97 S CB 2.011 65.104 63.200 -0.178 0.000 1.093 97 S HN 1.124 nan 8.310 nan 0.000 0.488 98 W N 1.721 122.486 121.300 -0.892 0.000 3.138 98 W HA 0.591 5.245 4.660 -0.010 0.000 0.331 98 W C -1.863 174.406 176.519 -0.416 0.000 1.166 98 W CA -0.585 56.388 57.345 -0.620 0.000 1.212 98 W CB 1.508 30.579 29.460 -0.649 0.000 1.399 98 W HN 0.974 nan 8.180 nan 0.000 0.514 99 E N 2.969 122.514 120.200 -1.091 0.000 2.260 99 E HA 0.356 4.700 4.350 -0.009 0.000 0.266 99 E C -0.050 175.723 176.600 -1.378 0.000 0.887 99 E CA -0.622 55.169 56.400 -1.014 0.000 0.777 99 E CB 2.032 31.426 29.700 -0.510 0.000 1.205 99 E HN 0.245 nan 8.360 nan 0.000 0.414 100 S N 3.015 117.878 115.700 -1.395 0.000 2.370 100 S HA -0.250 4.214 4.470 -0.009 0.000 0.226 100 S C 1.862 176.144 174.600 -0.531 0.000 1.033 100 S CA 2.372 59.957 58.200 -1.026 0.000 1.011 100 S CB -0.499 62.285 63.200 -0.693 0.000 0.852 100 S HN 0.682 nan 8.310 nan 0.000 0.457 101 S N 1.057 116.511 115.700 -0.409 0.000 2.382 101 S HA -0.098 4.366 4.470 -0.009 0.000 0.228 101 S C 2.006 176.482 174.600 -0.207 0.000 1.027 101 S CA 1.630 59.683 58.200 -0.245 0.000 0.991 101 S CB -0.825 62.267 63.200 -0.179 0.000 0.823 101 S HN 0.754 nan 8.310 nan 0.000 0.469 102 S N -0.131 115.418 115.700 -0.252 0.000 2.503 102 S HA 0.480 4.945 4.470 -0.009 0.000 0.215 102 S C 1.688 176.191 174.600 -0.161 0.000 1.003 102 S CA 0.470 58.564 58.200 -0.177 0.000 0.910 102 S CB -0.443 62.659 63.200 -0.164 0.000 0.790 102 S HN 1.500 nan 8.310 nan 0.000 0.514 103 G N 1.545 110.193 108.800 -0.254 0.000 2.166 103 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.260 103 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.260 103 G C -0.008 174.870 174.900 -0.036 0.000 0.986 103 G CA 0.338 45.389 45.100 -0.082 0.000 0.683 103 G HN 0.508 nan 8.290 nan 0.000 0.527 104 I N 1.161 121.617 120.570 -0.190 0.000 2.395 104 I HA 0.593 4.757 4.170 -0.009 0.000 0.289 104 I C 0.797 176.909 176.117 -0.009 0.000 1.023 104 I CA -0.514 60.749 61.300 -0.062 0.000 1.350 104 I CB 1.126 39.069 38.000 -0.096 0.000 1.409 104 I HN 0.327 nan 8.210 nan 0.000 0.507 105 A N 6.287 129.163 122.820 0.093 0.000 2.304 105 A HA 0.592 4.907 4.320 -0.009 0.000 0.323 105 A C -0.210 177.350 177.584 -0.040 0.000 1.195 105 A CA -0.537 51.534 52.037 0.056 0.000 0.826 105 A CB 0.908 19.969 19.000 0.101 0.000 1.184 105 A HN 0.757 nan 8.150 nan 0.000 0.496 106 E N 1.729 121.848 120.200 -0.136 0.000 2.216 106 E HA 0.505 4.849 4.350 -0.009 0.000 0.260 106 E C -1.810 174.689 176.600 -0.168 0.000 0.880 106 E CA -0.238 56.102 56.400 -0.099 0.000 0.765 106 E CB 1.026 30.738 29.700 0.019 0.000 1.174 106 E HN 0.553 nan 8.360 nan 0.000 0.417 107 F N 2.666 122.551 119.950 -0.108 0.000 2.421 107 F HA 0.443 4.964 4.527 -0.010 0.000 0.337 107 F C -0.628 175.019 175.800 -0.255 0.000 1.105 107 F CA -0.330 57.607 58.000 -0.105 0.000 1.049 107 F CB 0.972 39.888 39.000 -0.139 0.000 1.139 107 F HN 0.399 nan 8.300 nan 0.000 0.479 108 W N 5.723 127.025 121.300 0.003 0.000 2.463 108 W HA 0.523 5.179 4.660 -0.008 0.000 0.316 108 W C -1.349 175.082 176.519 -0.146 0.000 1.004 108 W CA -0.551 56.749 57.345 -0.076 0.000 1.309 108 W CB 0.960 30.367 29.460 -0.089 0.000 1.288 108 W HN 0.040 nan 8.180 nan 0.000 0.423 109 I N 4.806 125.371 120.570 -0.009 0.000 2.330 109 I HA 0.141 4.305 4.170 -0.009 0.000 0.289 109 I C 0.296 176.355 176.117 -0.097 0.000 1.001 109 I CA -1.037 60.200 61.300 -0.105 0.000 1.193 109 I CB 0.819 38.726 38.000 -0.155 0.000 1.345 109 I HN 0.513 nan 8.210 nan 0.000 0.461 110 N N 5.439 124.064 118.700 -0.125 0.000 2.716 110 N HA -0.217 4.517 4.740 -0.009 0.000 0.250 110 N C 1.132 176.174 175.510 -0.779 0.000 1.033 110 N CA 1.277 54.099 53.050 -0.378 0.000 0.727 110 N CB -1.062 37.383 38.487 -0.070 0.000 0.950 110 N HN 1.104 nan 8.380 nan 0.000 0.541 111 G N -2.871 105.564 108.800 -0.609 0.000 2.176 111 G HA2 -0.301 3.653 3.960 -0.009 0.000 0.253 111 G HA3 -0.301 3.653 3.960 -0.009 0.000 0.253 111 G C 0.157 175.110 174.900 0.088 0.000 0.979 111 G CA 0.599 45.501 45.100 -0.330 0.000 0.641 111 G HN 0.526 nan 8.290 nan 0.000 0.530 112 T N 3.829 118.396 114.554 0.022 0.000 2.767 112 T HA 0.581 4.926 4.350 -0.009 0.000 0.284 112 T C -2.427 172.148 174.700 -0.208 0.000 0.973 112 T CA -0.903 61.174 62.100 -0.038 0.000 0.996 112 T CB 2.640 71.468 68.868 -0.067 0.000 0.927 112 T HN 0.149 nan 8.240 nan 0.000 0.456 113 P HA 0.277 nan 4.420 nan 0.000 0.281 113 P C -0.256 176.758 177.300 -0.477 0.000 1.252 113 P CA -0.429 62.083 63.100 -0.980 0.000 0.778 113 P CB 0.799 31.757 31.700 -1.236 0.000 0.895 114 L N 2.794 123.804 121.223 -0.355 0.000 2.479 114 L HA 0.267 4.601 4.340 -0.009 0.000 0.248 114 L C 0.798 177.573 176.870 -0.159 0.000 1.205 114 L CA -1.149 53.586 54.840 -0.175 0.000 0.817 114 L CB 0.284 42.301 42.059 -0.070 0.000 1.162 114 L HN 0.123 nan 8.230 nan 0.000 0.486 115 V N 1.078 120.938 119.914 -0.091 0.000 2.585 115 V HA -0.013 4.101 4.120 -0.009 0.000 0.296 115 V C 0.467 176.541 176.094 -0.033 0.000 1.035 115 V CA -0.220 62.039 62.300 -0.069 0.000 1.084 115 V CB 0.282 32.078 31.823 -0.046 0.000 0.953 115 V HN 0.600 nan 8.190 nan 0.000 0.483 116 K N 4.520 124.892 120.400 -0.046 0.000 2.382 116 K HA 0.304 4.619 4.320 -0.009 0.000 0.275 116 K C -0.119 176.490 176.600 0.015 0.000 1.009 116 K CA -0.265 56.013 56.287 -0.015 0.000 0.970 116 K CB 0.477 32.955 32.500 -0.036 0.000 0.934 116 K HN 0.496 nan 8.250 nan 0.000 0.479 117 K N 0.490 120.920 120.400 0.049 0.000 2.378 117 K HA 0.612 4.926 4.320 -0.009 0.000 0.244 117 K C -0.251 176.389 176.600 0.067 0.000 1.039 117 K CA -0.982 55.338 56.287 0.056 0.000 0.863 117 K CB 2.118 34.668 32.500 0.083 0.000 1.326 117 K HN 0.792 nan 8.250 nan 0.000 0.460 118 G N 0.463 109.305 108.800 0.070 0.000 2.696 118 G HA2 0.739 4.694 3.960 -0.009 0.000 0.295 118 G HA3 0.739 4.694 3.960 -0.009 0.000 0.295 118 G C -1.343 173.625 174.900 0.112 0.000 1.398 118 G CA -0.767 44.391 45.100 0.097 0.000 0.920 118 G HN 0.526 nan 8.290 nan 0.000 0.492 119 L N -1.973 119.356 121.223 0.178 0.000 2.710 119 L HA 0.741 5.075 4.340 -0.009 0.000 0.260 119 L C 0.324 177.323 176.870 0.215 0.000 0.993 119 L CA -1.375 53.553 54.840 0.147 0.000 0.877 119 L CB 1.869 43.980 42.059 0.086 0.000 1.461 119 L HN 0.643 nan 8.230 nan 0.000 0.413 120 R N 0.148 120.679 120.500 0.052 0.000 3.641 120 R HA -0.195 4.139 4.340 -0.009 0.000 0.286 120 R C 0.026 176.493 176.300 0.277 0.000 1.153 120 R CA 1.151 57.260 56.100 0.015 0.000 0.775 120 R CB -1.389 28.791 30.300 -0.200 0.000 1.215 120 R HN 0.940 nan 8.270 nan 0.000 0.474 121 Q N 0.571 120.471 119.800 0.166 0.000 2.262 121 Q HA 0.130 4.464 4.340 -0.009 0.000 0.298 121 Q C 1.246 177.266 176.000 0.033 0.000 1.083 121 Q CA 1.565 57.405 55.803 0.062 0.000 0.962 121 Q CB 0.232 28.976 28.738 0.009 0.000 1.104 121 Q HN 0.474 nan 8.270 nan 0.000 0.376 122 G N 3.076 111.839 108.800 -0.061 0.000 2.175 122 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.244 122 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.244 122 G C -0.531 174.257 174.900 -0.186 0.000 0.982 122 G CA 0.178 45.190 45.100 -0.147 0.000 0.641 122 G HN 0.708 nan 8.290 nan 0.000 0.527 123 Y N 0.149 120.375 120.300 -0.124 0.000 2.320 123 Y HA 0.648 5.193 4.550 -0.010 0.000 0.324 123 Y C -0.405 175.461 175.900 -0.057 0.000 1.190 123 Y CA -1.142 56.946 58.100 -0.021 0.000 1.215 123 Y CB 0.644 39.156 38.460 0.088 0.000 1.221 123 Y HN 0.013 nan 8.280 nan 0.000 0.486 124 F N 5.577 125.275 119.950 -0.420 0.000 2.445 124 F HA 0.327 4.848 4.527 -0.010 0.000 0.348 124 F C -0.310 175.298 175.800 -0.321 0.000 1.125 124 F CA -1.129 56.777 58.000 -0.156 0.000 0.983 124 F CB 1.212 40.138 39.000 -0.122 0.000 1.198 124 F HN 0.364 nan 8.300 nan 0.000 0.436 125 V N 3.357 123.415 119.914 0.240 0.000 2.540 125 V HA 0.183 4.297 4.120 -0.009 0.000 0.297 125 V C 0.563 176.788 176.094 0.218 0.000 1.024 125 V CA -0.239 62.212 62.300 0.250 0.000 1.105 125 V CB 0.577 32.484 31.823 0.141 0.000 0.938 125 V HN 0.654 nan 8.190 nan 0.000 0.482 126 E N 3.787 124.117 120.200 0.217 0.000 2.408 126 E HA 0.452 4.797 4.350 -0.009 0.000 0.259 126 E C 0.385 177.144 176.600 0.265 0.000 1.110 126 E CA 0.643 57.154 56.400 0.186 0.000 0.929 126 E CB 1.556 31.347 29.700 0.152 0.000 0.971 126 E HN 1.063 nan 8.360 nan 0.000 0.438 127 A N 1.383 124.309 122.820 0.177 0.000 2.298 127 A HA 0.320 4.635 4.320 -0.009 0.000 0.302 127 A C -0.144 177.506 177.584 0.110 0.000 1.177 127 A CA -0.227 51.909 52.037 0.166 0.000 0.912 127 A CB 0.439 19.506 19.000 0.112 0.000 1.331 127 A HN 0.715 nan 8.150 nan 0.000 0.504 128 Q N -1.454 118.395 119.800 0.082 0.000 2.464 128 Q HA -0.115 4.219 4.340 -0.009 0.000 0.304 128 Q C -2.396 173.664 176.000 0.101 0.000 1.401 128 Q CA 0.586 56.435 55.803 0.077 0.000 0.806 128 Q CB -1.468 27.312 28.738 0.070 0.000 1.134 128 Q HN 0.654 nan 8.270 nan 0.000 0.411 129 P HA 0.310 nan 4.420 nan 0.000 0.283 129 P C -0.955 176.234 177.300 -0.185 0.000 1.278 129 P CA -0.465 62.515 63.100 -0.201 0.000 0.834 129 P CB 1.032 32.114 31.700 -1.030 0.000 1.150 130 K N 1.049 121.316 120.400 -0.222 0.000 2.521 130 K HA 0.472 4.787 4.320 -0.009 0.000 0.248 130 K C -0.695 175.739 176.600 -0.277 0.000 0.978 130 K CA -0.362 55.740 56.287 -0.308 0.000 0.947 130 K CB 0.084 32.261 32.500 -0.539 0.000 1.165 130 K HN 0.390 nan 8.250 nan 0.000 0.445 131 I N 4.944 125.342 120.570 -0.287 0.000 2.315 131 I HA 0.231 4.395 4.170 -0.009 0.000 0.291 131 I C -0.166 175.789 176.117 -0.270 0.000 1.006 131 I CA -0.970 60.121 61.300 -0.347 0.000 1.265 131 I CB 1.254 39.052 38.000 -0.336 0.000 1.387 131 I HN 0.227 nan 8.210 nan 0.000 0.475 132 V N 5.857 125.587 119.914 -0.306 0.000 2.735 132 V HA 0.645 4.759 4.120 -0.009 0.000 0.310 132 V C -1.200 174.714 176.094 -0.301 0.000 1.061 132 V CA -0.760 61.411 62.300 -0.215 0.000 0.913 132 V CB 2.130 33.854 31.823 -0.166 0.000 1.005 132 V HN 0.495 nan 8.190 nan 0.000 0.428 133 L N 4.684 125.774 121.223 -0.221 0.000 2.329 133 L HA 0.983 5.317 4.340 -0.009 0.000 0.279 133 L C 1.002 177.639 176.870 -0.389 0.000 1.014 133 L CA 1.375 56.058 54.840 -0.260 0.000 0.814 133 L CB 1.386 43.403 42.059 -0.071 0.000 1.257 133 L HN 1.286 nan 8.230 nan 0.000 0.424 134 G N 1.903 110.292 108.800 -0.686 0.000 2.420 134 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.221 134 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.221 134 G C 0.303 174.935 174.900 -0.447 0.000 1.117 134 G CA -0.212 44.319 45.100 -0.949 0.000 0.657 134 G HN 0.492 nan 8.290 nan 0.000 0.512 135 Q N 0.125 119.670 119.800 -0.425 0.000 2.445 135 Q HA 0.641 4.975 4.340 -0.009 0.000 0.281 135 Q C -1.066 174.774 176.000 -0.267 0.000 1.101 135 Q CA -0.730 54.815 55.803 -0.430 0.000 0.833 135 Q CB 1.913 30.040 28.738 -1.019 0.000 1.416 135 Q HN 0.331 nan 8.270 nan 0.000 0.451 136 E N 1.729 121.873 120.200 -0.094 0.000 2.129 136 E HA 0.193 4.538 4.350 -0.009 0.000 0.268 136 E C -1.031 175.660 176.600 0.152 0.000 0.900 136 E CA -0.362 56.058 56.400 0.034 0.000 0.755 136 E CB 1.040 30.804 29.700 0.106 0.000 1.117 136 E HN 0.426 nan 8.360 nan 0.000 0.410 137 Q N 2.514 122.394 119.800 0.134 0.000 2.327 137 Q HA 0.136 4.470 4.340 -0.009 0.000 0.254 137 Q C -0.315 175.727 176.000 0.070 0.000 0.952 137 Q CA 0.021 55.925 55.803 0.169 0.000 0.884 137 Q CB 0.932 29.732 28.738 0.103 0.000 1.224 137 Q HN 0.344 nan 8.270 nan 0.000 0.422 138 D N -0.257 120.162 120.400 0.032 0.000 2.520 138 D HA 0.089 4.723 4.640 -0.009 0.000 0.223 138 D C -0.296 176.000 176.300 -0.007 0.000 1.186 138 D CA 0.306 54.308 54.000 0.003 0.000 0.821 138 D CB 0.806 41.603 40.800 -0.005 0.000 1.072 138 D HN 0.485 nan 8.370 nan 0.000 0.518 139 S N -1.254 114.437 115.700 -0.015 0.000 2.840 139 S HA 0.320 4.784 4.470 -0.009 0.000 0.307 139 S C -0.903 173.742 174.600 0.074 0.000 1.180 139 S CA -0.755 57.452 58.200 0.012 0.000 0.846 139 S CB 1.068 64.245 63.200 -0.038 0.000 1.233 139 S HN -0.059 nan 8.310 nan 0.000 0.548 140 Y N 1.648 121.916 120.300 -0.055 0.000 2.568 140 Y HA 0.489 5.033 4.550 -0.009 0.000 0.338 140 Y C 1.277 177.145 175.900 -0.053 0.000 1.245 140 Y CA 0.118 58.192 58.100 -0.042 0.000 1.667 140 Y CB -0.581 37.860 38.460 -0.032 0.000 1.568 140 Y HN 1.300 nan 8.280 nan 0.000 0.471 141 G N 1.856 110.533 108.800 -0.205 0.000 2.179 141 G HA2 -0.068 3.887 3.960 -0.009 0.000 0.220 141 G HA3 -0.068 3.887 3.960 -0.009 0.000 0.220 141 G C 0.305 175.088 174.900 -0.195 0.000 0.990 141 G CA -0.160 44.818 45.100 -0.203 0.000 0.646 141 G HN 1.238 nan 8.290 nan 0.000 0.517 142 G N -1.309 107.299 108.800 -0.319 0.000 2.677 142 G HA2 0.620 4.574 3.960 -0.009 0.000 0.283 142 G HA3 0.620 4.574 3.960 -0.009 0.000 0.283 142 G C -0.077 174.400 174.900 -0.706 0.000 1.221 142 G CA 0.380 44.933 45.100 -0.911 0.000 0.851 142 G HN 0.934 nan 8.290 nan 0.000 0.504 143 K N -0.013 119.998 120.400 -0.648 0.000 3.419 143 K HA -0.148 4.167 4.320 -0.009 0.000 0.272 143 K C -0.596 175.920 176.600 -0.141 0.000 0.973 143 K CA 0.214 56.318 56.287 -0.305 0.000 0.749 143 K CB -1.210 31.202 32.500 -0.146 0.000 1.403 143 K HN 0.217 nan 8.250 nan 0.000 0.456 144 F N 0.660 120.572 119.950 -0.065 0.000 2.444 144 F HA 0.232 4.754 4.527 -0.008 0.000 0.331 144 F C 1.152 176.937 175.800 -0.026 0.000 1.167 144 F CA -0.882 57.081 58.000 -0.061 0.000 1.262 144 F CB 0.423 39.372 39.000 -0.085 0.000 1.196 144 F HN 0.077 nan 8.300 nan 0.000 0.583 145 D N 0.904 121.427 120.400 0.205 0.000 2.620 145 D HA 0.194 4.828 4.640 -0.009 0.000 0.252 145 D C 0.925 177.282 176.300 0.094 0.000 1.207 145 D CA -0.487 53.584 54.000 0.119 0.000 0.884 145 D CB 1.244 42.104 40.800 0.100 0.000 1.262 145 D HN 0.551 nan 8.370 nan 0.000 0.552 146 R N 1.746 122.293 120.500 0.079 0.000 2.139 146 R HA -0.141 4.193 4.340 -0.009 0.000 0.243 146 R C 1.359 177.688 176.300 0.048 0.000 1.145 146 R CA 1.929 58.062 56.100 0.056 0.000 0.976 146 R CB 0.143 30.473 30.300 0.050 0.000 0.866 146 R HN 0.398 nan 8.270 nan 0.000 0.449 147 S N -1.091 114.645 115.700 0.060 0.000 2.605 147 S HA 0.065 4.529 4.470 -0.009 0.000 0.217 147 S C 0.977 175.631 174.600 0.090 0.000 0.958 147 S CA -0.195 58.043 58.200 0.064 0.000 0.919 147 S CB 0.605 63.842 63.200 0.062 0.000 0.780 147 S HN 0.398 nan 8.310 nan 0.000 0.507 148 Q N 1.602 121.462 119.800 0.100 0.000 2.189 148 Q HA 0.225 4.559 4.340 -0.009 0.000 0.223 148 Q C 0.169 176.220 176.000 0.084 0.000 0.828 148 Q CA -0.136 55.743 55.803 0.126 0.000 0.967 148 Q CB 0.918 29.781 28.738 0.209 0.000 1.139 148 Q HN 0.651 nan 8.270 nan 0.000 0.497 149 S N 0.265 115.990 115.700 0.042 0.000 2.572 149 S HA 0.208 4.673 4.470 -0.009 0.000 0.279 149 S C -0.438 174.153 174.600 -0.014 0.000 1.341 149 S CA -0.542 57.647 58.200 -0.018 0.000 1.043 149 S CB 0.527 63.703 63.200 -0.039 0.000 0.887 149 S HN 0.244 nan 8.310 nan 0.000 0.516 150 F N 3.337 123.125 119.950 -0.270 0.000 2.426 150 F HA 0.583 5.103 4.527 -0.011 0.000 0.348 150 F C -0.472 175.107 175.800 -0.369 0.000 1.124 150 F CA -0.993 56.773 58.000 -0.390 0.000 1.008 150 F CB 1.480 40.217 39.000 -0.438 0.000 1.139 150 F HN 0.632 nan 8.300 nan 0.000 0.452 151 V N 7.069 126.404 119.914 -0.965 0.000 2.407 151 V HA 1.012 5.126 4.120 -0.009 0.000 0.291 151 V C -0.445 175.006 176.094 -1.071 0.000 1.018 151 V CA 0.630 62.504 62.300 -0.710 0.000 0.842 151 V CB 0.617 32.229 31.823 -0.352 0.000 0.996 151 V HN 1.259 nan 8.190 nan 0.000 0.426 152 G N 5.172 113.488 108.800 -0.806 0.000 2.404 152 G HA2 0.299 4.253 3.960 -0.009 0.000 0.253 152 G HA3 0.299 4.253 3.960 -0.009 0.000 0.253 152 G C -1.397 173.562 174.900 0.097 0.000 1.253 152 G CA -0.458 44.322 45.100 -0.532 0.000 0.917 152 G HN 0.770 nan 8.290 nan 0.000 0.480 153 E N -0.330 120.059 120.200 0.315 0.000 2.210 153 E HA 0.622 4.967 4.350 -0.009 0.000 0.266 153 E C -0.896 176.132 176.600 0.713 0.000 0.883 153 E CA -0.514 56.229 56.400 0.571 0.000 0.761 153 E CB 2.586 32.652 29.700 0.610 0.000 1.156 153 E HN 0.415 nan 8.360 nan 0.000 0.412 154 I N 1.980 122.945 120.570 0.658 0.000 2.406 154 I HA 0.577 4.741 4.170 -0.009 0.000 0.290 154 I C 0.340 176.599 176.117 0.237 0.000 0.999 154 I CA -0.609 60.945 61.300 0.425 0.000 1.124 154 I CB 1.934 40.083 38.000 0.249 0.000 1.289 154 I HN 0.546 nan 8.210 nan 0.000 0.441 155 G N 2.184 111.002 108.800 0.031 0.000 2.730 155 G HA2 0.465 4.419 3.960 -0.009 0.000 0.289 155 G HA3 0.465 4.419 3.960 -0.009 0.000 0.289 155 G C -0.933 173.411 174.900 -0.927 0.000 1.341 155 G CA -0.429 44.335 45.100 -0.560 0.000 0.932 155 G HN 0.574 nan 8.290 nan 0.000 0.481 156 D N -1.140 118.203 120.400 -1.760 0.000 2.697 156 D HA -0.142 4.492 4.640 -0.009 0.000 0.238 156 D C -0.083 175.925 176.300 -0.487 0.000 1.152 156 D CA 0.589 54.035 54.000 -0.922 0.000 0.666 156 D CB -0.658 40.058 40.800 -0.139 0.000 1.037 156 D HN 0.364 nan 8.370 nan 0.000 0.423 157 L N 0.904 121.630 121.223 -0.828 0.000 2.257 157 L HA 0.480 4.815 4.340 -0.009 0.000 0.290 157 L C -1.199 175.469 176.870 -0.336 0.000 1.044 157 L CA -0.800 53.908 54.840 -0.220 0.000 0.810 157 L CB 0.355 42.338 42.059 -0.126 0.000 1.193 157 L HN 0.023 nan 8.230 nan 0.000 0.425 158 Y N 5.426 125.732 120.300 0.010 0.000 2.425 158 Y HA 0.650 5.191 4.550 -0.014 0.000 0.344 158 Y C -0.018 175.668 175.900 -0.356 0.000 0.969 158 Y CA -0.602 57.316 58.100 -0.304 0.000 1.052 158 Y CB 2.188 40.260 38.460 -0.647 0.000 1.215 158 Y HN 0.635 nan 8.280 nan 0.000 0.451 159 M N 4.126 123.572 119.600 -0.256 0.000 2.204 159 M HA 0.404 4.878 4.480 -0.009 0.000 0.293 159 M C -1.972 174.292 176.300 -0.060 0.000 0.994 159 M CA -0.317 54.961 55.300 -0.037 0.000 0.925 159 M CB 1.561 34.214 32.600 0.087 0.000 1.577 159 M HN 0.660 nan 8.290 nan 0.000 0.439 160 W N 2.446 123.879 121.300 0.221 0.000 2.578 160 W HA 0.293 4.946 4.660 -0.011 0.000 0.353 160 W C 0.243 176.889 176.519 0.212 0.000 1.088 160 W CA -0.215 57.243 57.345 0.189 0.000 1.235 160 W CB 1.353 30.897 29.460 0.141 0.000 1.362 160 W HN 0.649 nan 8.180 nan 0.000 0.592 161 D N -0.550 120.092 120.400 0.404 0.000 2.491 161 D HA 0.048 4.683 4.640 -0.009 0.000 0.228 161 D C 0.085 176.541 176.300 0.260 0.000 1.183 161 D CA -0.041 54.155 54.000 0.327 0.000 0.827 161 D CB -0.167 40.787 40.800 0.257 0.000 0.989 161 D HN 0.114 nan 8.370 nan 0.000 0.494 162 S N -1.647 114.197 115.700 0.240 0.000 2.667 162 S HA 0.615 5.080 4.470 -0.009 0.000 0.292 162 S C -0.416 174.204 174.600 0.034 0.000 1.126 162 S CA -0.960 57.302 58.200 0.104 0.000 0.881 162 S CB 1.641 64.873 63.200 0.052 0.000 1.132 162 S HN -0.075 nan 8.310 nan 0.000 0.492 163 V N 2.150 122.034 119.914 -0.050 0.000 2.427 163 V HA 0.273 4.387 4.120 -0.009 0.000 0.268 163 V C -0.417 175.588 176.094 -0.149 0.000 1.046 163 V CA -0.470 61.764 62.300 -0.111 0.000 0.970 163 V CB 0.155 31.898 31.823 -0.134 0.000 1.001 163 V HN 0.670 nan 8.190 nan 0.000 0.476 164 L N 9.809 130.901 121.223 -0.219 0.000 2.380 164 L HA 0.418 4.752 4.340 -0.009 0.000 0.273 164 L C -1.541 175.168 176.870 -0.270 0.000 1.138 164 L CA -1.163 53.480 54.840 -0.328 0.000 0.832 164 L CB 0.680 42.422 42.059 -0.528 0.000 1.124 164 L HN 0.459 nan 8.230 nan 0.000 0.454 165 P HA 0.209 nan 4.420 nan 0.000 0.274 165 P C -2.328 174.796 177.300 -0.293 0.000 1.246 165 P CA -1.441 61.543 63.100 -0.193 0.000 0.795 165 P CB 0.208 31.817 31.700 -0.151 0.000 1.006 166 P HA -0.186 nan 4.420 nan 0.000 0.216 166 P C 1.440 178.507 177.300 -0.389 0.000 1.153 166 P CA 1.710 64.550 63.100 -0.432 0.000 0.858 166 P CB -0.021 31.619 31.700 -0.100 0.000 0.789 167 E N -1.086 118.973 120.200 -0.235 0.000 2.150 167 E HA -0.120 4.224 4.350 -0.009 0.000 0.193 167 E C 1.535 178.002 176.600 -0.223 0.000 0.985 167 E CA 0.873 57.161 56.400 -0.185 0.000 0.814 167 E CB -0.750 28.876 29.700 -0.124 0.000 0.752 167 E HN 0.316 nan 8.360 nan 0.000 0.466 168 N N 0.566 119.097 118.700 -0.282 0.000 2.354 168 N HA -0.045 4.690 4.740 -0.009 0.000 0.179 168 N C 1.739 177.027 175.510 -0.369 0.000 1.021 168 N CA 0.354 53.213 53.050 -0.319 0.000 0.887 168 N CB -0.009 38.241 38.487 -0.395 0.000 0.974 168 N HN 0.136 nan 8.380 nan 0.000 0.437 169 I N 0.453 120.743 120.570 -0.466 0.000 2.163 169 I HA -0.159 4.006 4.170 -0.009 0.000 0.240 169 I C 2.000 177.960 176.117 -0.260 0.000 1.081 169 I CA 0.713 61.716 61.300 -0.494 0.000 1.353 169 I CB -1.093 36.284 38.000 -1.039 0.000 1.054 169 I HN 0.059 nan 8.210 nan 0.000 0.407 170 L N 0.752 121.818 121.223 -0.261 0.000 2.043 170 L HA -0.226 4.109 4.340 -0.009 0.000 0.212 170 L C 2.734 179.580 176.870 -0.040 0.000 1.075 170 L CA 1.728 56.530 54.840 -0.064 0.000 0.752 170 L CB -0.798 41.222 42.059 -0.065 0.000 0.891 170 L HN 0.150 nan 8.230 nan 0.000 0.432 171 S N -0.998 114.638 115.700 -0.107 0.000 2.368 171 S HA -0.175 4.289 4.470 -0.009 0.000 0.225 171 S C 2.136 176.678 174.600 -0.098 0.000 1.030 171 S CA 1.045 59.184 58.200 -0.101 0.000 0.999 171 S CB -0.479 62.653 63.200 -0.113 0.000 0.844 171 S HN 0.551 nan 8.310 nan 0.000 0.459 172 A N 0.847 123.622 122.820 -0.076 0.000 1.883 172 A HA -0.155 4.159 4.320 -0.009 0.000 0.217 172 A C 1.987 179.496 177.584 -0.124 0.000 1.186 172 A CA 1.788 53.821 52.037 -0.006 0.000 0.624 172 A CB -1.062 18.041 19.000 0.171 0.000 0.822 172 A HN 0.579 nan 8.150 nan 0.000 0.444 173 Y N 0.669 120.753 120.300 -0.359 0.000 2.165 173 Y HA -0.223 4.324 4.550 -0.006 0.000 0.286 173 Y C 2.304 177.966 175.900 -0.396 0.000 1.155 173 Y CA 2.221 59.885 58.100 -0.727 0.000 1.164 173 Y CB -0.603 37.663 38.460 -0.323 0.000 0.978 173 Y HN 0.467 nan 8.280 nan 0.000 0.513 174 Q N -0.898 118.670 119.800 -0.387 0.000 2.297 174 Q HA 0.113 4.448 4.340 -0.009 0.000 0.204 174 Q C 1.383 177.216 176.000 -0.279 0.000 0.962 174 Q CA 0.912 56.480 55.803 -0.391 0.000 0.879 174 Q CB 0.064 28.679 28.738 -0.205 0.000 0.947 174 Q HN 0.724 nan 8.270 nan 0.000 0.462 175 G N 0.810 109.481 108.800 -0.214 0.000 2.175 175 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.182 175 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.182 175 G C 0.273 175.123 174.900 -0.084 0.000 1.003 175 G CA 0.161 45.182 45.100 -0.132 0.000 0.666 175 G HN 0.309 nan 8.290 nan 0.000 0.506 176 T N -0.131 114.368 114.554 -0.091 0.000 3.401 176 T HA 0.657 5.001 4.350 -0.009 0.000 0.341 176 T C -2.435 172.215 174.700 -0.083 0.000 1.674 176 T CA -1.410 60.648 62.100 -0.070 0.000 1.600 176 T CB 2.566 71.398 68.868 -0.059 0.000 0.974 176 T HN 0.230 nan 8.240 nan 0.000 0.672 177 P HA 0.440 nan 4.420 nan 0.000 0.282 177 P C -0.159 177.132 177.300 -0.015 0.000 1.249 177 P CA -0.752 62.285 63.100 -0.106 0.000 0.806 177 P CB 1.070 32.554 31.700 -0.359 0.000 0.984 178 L N 4.466 125.758 121.223 0.116 0.000 2.483 178 L HA 0.215 4.549 4.340 -0.009 0.000 0.276 178 L C -1.809 175.270 176.870 0.350 0.000 1.213 178 L CA -0.959 53.993 54.840 0.187 0.000 0.843 178 L CB -1.230 40.912 42.059 0.137 0.000 1.107 178 L HN 0.336 nan 8.230 nan 0.000 0.487 179 P HA 0.151 nan 4.420 nan 0.000 0.267 179 P C -1.143 176.335 177.300 0.298 0.000 1.200 179 P CA -0.084 63.151 63.100 0.226 0.000 0.772 179 P CB 0.569 32.371 31.700 0.170 0.000 0.855 180 A N 2.555 125.403 122.820 0.047 0.000 2.330 180 A HA 0.495 4.809 4.320 -0.009 0.000 0.329 180 A C 0.604 178.171 177.584 -0.029 0.000 1.135 180 A CA -0.485 51.363 52.037 -0.315 0.000 0.817 180 A CB 0.657 19.159 19.000 -0.829 0.000 1.269 180 A HN 0.599 nan 8.150 nan 0.000 0.469 181 N N 0.166 118.883 118.700 0.029 0.000 2.227 181 N HA 0.118 4.852 4.740 -0.009 0.000 0.196 181 N C 0.635 176.201 175.510 0.093 0.000 1.142 181 N CA 0.516 53.624 53.050 0.096 0.000 0.887 181 N CB -0.044 38.529 38.487 0.144 0.000 1.022 181 N HN 0.522 nan 8.380 nan 0.000 0.500 182 I N -0.902 119.717 120.570 0.083 0.000 2.947 182 I HA 0.190 4.354 4.170 -0.009 0.000 0.263 182 I C -0.476 175.702 176.117 0.101 0.000 1.130 182 I CA 0.386 61.757 61.300 0.118 0.000 1.448 182 I CB 0.352 38.454 38.000 0.169 0.000 1.222 182 I HN -0.031 nan 8.210 nan 0.000 0.453 183 L N 0.810 122.067 121.223 0.057 0.000 2.505 183 L HA 0.463 4.798 4.340 -0.009 0.000 0.266 183 L C -1.367 175.486 176.870 -0.028 0.000 0.954 183 L CA -0.237 54.640 54.840 0.061 0.000 0.852 183 L CB 1.745 43.885 42.059 0.134 0.000 1.282 183 L HN -0.056 nan 8.230 nan 0.000 0.403 184 D N 2.207 122.600 120.400 -0.011 0.000 2.696 184 D HA 0.087 4.721 4.640 -0.009 0.000 0.251 184 D C 0.213 176.448 176.300 -0.108 0.000 1.188 184 D CA -0.391 53.579 54.000 -0.050 0.000 0.876 184 D CB 1.561 42.401 40.800 0.066 0.000 1.334 184 D HN 0.662 nan 8.370 nan 0.000 0.540 185 W N 3.189 124.082 121.300 -0.680 0.000 2.421 185 W HA -0.118 4.533 4.660 -0.015 0.000 0.270 185 W C 0.965 177.343 176.519 -0.236 0.000 1.233 185 W CA 0.681 57.712 57.345 -0.523 0.000 1.226 185 W CB 0.558 29.548 29.460 -0.784 0.000 1.121 185 W HN 0.568 nan 8.180 nan 0.000 0.579 186 Q N -0.734 119.038 119.800 -0.047 0.000 2.360 186 Q HA 0.143 4.477 4.340 -0.009 0.000 0.202 186 Q C 0.416 176.287 176.000 -0.214 0.000 0.915 186 Q CA 0.368 56.122 55.803 -0.081 0.000 0.943 186 Q CB 0.634 29.419 28.738 0.078 0.000 1.064 186 Q HN 0.091 nan 8.270 nan 0.000 0.511 187 A N 0.708 123.413 122.820 -0.191 0.000 3.455 187 A HA 0.304 4.618 4.320 -0.009 0.000 0.225 187 A C -1.277 176.267 177.584 -0.067 0.000 1.052 187 A CA -0.485 51.406 52.037 -0.245 0.000 1.005 187 A CB 0.150 19.082 19.000 -0.112 0.000 1.318 187 A HN 0.175 nan 8.150 nan 0.000 0.639 188 L N 0.758 121.924 121.223 -0.094 0.000 2.307 188 L HA 0.626 4.960 4.340 -0.009 0.000 0.282 188 L C -0.211 176.712 176.870 0.089 0.000 1.051 188 L CA -0.221 54.630 54.840 0.019 0.000 0.804 188 L CB 1.342 43.377 42.059 -0.039 0.000 1.197 188 L HN 0.443 nan 8.230 nan 0.000 0.431 189 N N 3.390 122.151 118.700 0.102 0.000 2.476 189 N HA 0.451 5.185 4.740 -0.009 0.000 0.257 189 N C -1.609 173.953 175.510 0.086 0.000 0.970 189 N CA -0.298 52.755 53.050 0.006 0.000 0.938 189 N CB 0.527 39.015 38.487 0.001 0.000 1.144 189 N HN 0.461 nan 8.380 nan 0.000 0.500 190 Y N -0.241 120.065 120.300 0.010 0.000 2.644 190 Y HA 0.694 5.237 4.550 -0.012 0.000 0.338 190 Y C -1.114 174.770 175.900 -0.027 0.000 1.119 190 Y CA -1.126 56.979 58.100 0.008 0.000 1.060 190 Y CB 1.264 39.772 38.460 0.080 0.000 1.294 190 Y HN 0.236 nan 8.280 nan 0.000 0.472 191 E N 1.846 122.132 120.200 0.143 0.000 2.241 191 E HA 0.457 4.802 4.350 -0.009 0.000 0.263 191 E C -1.528 175.081 176.600 0.015 0.000 0.882 191 E CA -0.661 55.760 56.400 0.035 0.000 0.769 191 E CB 2.912 32.595 29.700 -0.029 0.000 1.185 191 E HN 0.589 nan 8.360 nan 0.000 0.415 192 I N 3.428 124.011 120.570 0.022 0.000 2.342 192 I HA 0.244 4.409 4.170 -0.009 0.000 0.291 192 I C -0.216 175.811 176.117 -0.151 0.000 1.010 192 I CA -0.481 60.757 61.300 -0.104 0.000 1.308 192 I CB 0.416 38.396 38.000 -0.033 0.000 1.400 192 I HN 0.194 nan 8.210 nan 0.000 0.488 193 R N 4.950 125.277 120.500 -0.287 0.000 2.513 193 R HA 0.688 5.023 4.340 -0.009 0.000 0.301 193 R C 0.139 176.345 176.300 -0.157 0.000 0.968 193 R CA -0.466 55.475 56.100 -0.264 0.000 0.872 193 R CB 1.325 31.326 30.300 -0.498 0.000 1.177 193 R HN 0.883 nan 8.270 nan 0.000 0.444 194 G N 2.052 110.837 108.800 -0.025 0.000 2.542 194 G HA2 -0.336 3.618 3.960 -0.009 0.000 0.235 194 G HA3 -0.336 3.618 3.960 -0.009 0.000 0.235 194 G C -1.367 173.596 174.900 0.106 0.000 1.286 194 G CA -0.222 44.916 45.100 0.063 0.000 0.904 194 G HN 0.507 nan 8.290 nan 0.000 0.577 195 Y N 1.418 121.706 120.300 -0.020 0.000 2.676 195 Y HA 0.586 5.131 4.550 -0.009 0.000 0.338 195 Y C 0.381 176.236 175.900 -0.075 0.000 1.057 195 Y CA -0.827 57.253 58.100 -0.034 0.000 1.314 195 Y CB 0.561 39.016 38.460 -0.009 0.000 1.164 195 Y HN 1.319 nan 8.280 nan 0.000 0.509 196 V N 6.967 126.763 119.914 -0.197 0.000 2.686 196 V HA 0.683 4.797 4.120 -0.009 0.000 0.306 196 V C -1.750 174.180 176.094 -0.273 0.000 1.065 196 V CA -0.723 61.310 62.300 -0.445 0.000 0.894 196 V CB 1.866 33.323 31.823 -0.610 0.000 1.004 196 V HN 0.438 nan 8.190 nan 0.000 0.424 197 I N 6.253 126.656 120.570 -0.278 0.000 2.569 197 I HA 0.525 4.690 4.170 -0.009 0.000 0.296 197 I C -0.203 175.894 176.117 -0.034 0.000 1.028 197 I CA -0.762 60.475 61.300 -0.106 0.000 1.082 197 I CB 2.041 39.980 38.000 -0.101 0.000 1.264 197 I HN 0.622 nan 8.210 nan 0.000 0.429 198 I N 5.771 126.348 120.570 0.010 0.000 2.304 198 I HA 0.300 4.465 4.170 -0.009 0.000 0.291 198 I C 0.212 176.323 176.117 -0.009 0.000 1.018 198 I CA -0.388 60.909 61.300 -0.004 0.000 1.260 198 I CB 0.592 38.569 38.000 -0.037 0.000 1.390 198 I HN 0.302 nan 8.210 nan 0.000 0.475 199 K N 7.301 127.702 120.400 0.001 0.000 2.395 199 K HA 0.584 4.899 4.320 -0.009 0.000 0.247 199 K C -2.663 173.939 176.600 0.002 0.000 0.973 199 K CA -1.872 54.423 56.287 0.014 0.000 0.828 199 K CB 2.351 34.879 32.500 0.047 0.000 1.272 199 K HN 0.155 nan 8.250 nan 0.000 0.439 200 P HA 0.069 nan 4.420 nan 0.000 0.271 200 P C -0.104 177.152 177.300 -0.073 0.000 1.218 200 P CA -0.473 62.604 63.100 -0.038 0.000 0.780 200 P CB 0.666 32.347 31.700 -0.032 0.000 0.901 201 L N 4.960 126.085 121.223 -0.163 0.000 2.454 201 L HA 0.030 4.365 4.340 -0.009 0.000 0.284 201 L C 1.057 177.697 176.870 -0.382 0.000 1.139 201 L CA 0.193 54.786 54.840 -0.412 0.000 0.911 201 L CB 0.197 41.998 42.059 -0.430 0.000 1.262 201 L HN 0.208 nan 8.230 nan 0.000 0.453 202 V N 2.832 122.556 119.914 -0.316 0.000 3.660 202 V HA 0.059 4.173 4.120 -0.009 0.000 0.276 202 V C 1.159 177.239 176.094 -0.024 0.000 1.317 202 V CA -0.141 62.099 62.300 -0.100 0.000 1.097 202 V CB -0.201 31.657 31.823 0.059 0.000 0.863 202 V HN 0.811 nan 8.190 nan 0.000 0.438 203 W N 0.105 121.417 121.300 0.020 0.000 3.223 203 W HA 0.736 5.398 4.660 0.004 0.000 0.389 203 W C -0.331 176.137 176.519 -0.084 0.000 1.118 203 W CA -0.490 56.826 57.345 -0.049 0.000 1.902 203 W CB -0.632 28.742 29.460 -0.145 0.000 1.094 203 W HN 0.106 nan 8.180 nan 0.000 0.666 204 V N 0.000 119.851 119.914 -0.106 0.000 2.409 204 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 204 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 204 V CB 0.000 31.716 31.823 -0.178 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556