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 1mcp_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFS DFYMEWVRQP PGKRLEWIAA DATA SEQUENCE SRNKGNKYTT EYSASVKGRF IVSRDTSQSI LYLQMNALRA EDTAIYYcAR DATA SEQUENCE NYYGSTWYFD VWGAGTTVTV SSESARNPTI YPLTLPPALS SDPVIIGcLI DATA SEQUENCE HDYFPSGTMN VTWGKSGKDI TTVNFPPALA SGGRYTMSNQ LTLPAVEcPE DATA SEQUENCE GESVKcSVQH DSNPVQELDV Nc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.432 56.400 0.053 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 V N 2.726 122.701 119.914 0.103 0.000 2.381 2 V HA 0.230 4.350 4.120 0.000 0.000 0.257 2 V C 0.048 176.227 176.094 0.142 0.000 1.057 2 V CA 0.371 62.776 62.300 0.176 0.000 1.013 2 V CB 0.399 32.247 31.823 0.041 0.000 1.069 2 V HN 0.097 nan 8.190 nan 0.000 0.484 3 K N 5.091 125.597 120.400 0.177 0.000 2.371 3 K HA 0.692 5.012 4.320 0.000 0.000 0.251 3 K C -1.436 175.240 176.600 0.125 0.000 0.934 3 K CA -0.810 55.544 56.287 0.112 0.000 0.798 3 K CB 2.243 34.779 32.500 0.061 0.000 1.204 3 K HN 0.473 nan 8.250 nan 0.000 0.427 4 L N 3.424 124.704 121.223 0.095 0.000 2.376 4 L HA 0.510 4.850 4.340 0.000 0.000 0.275 4 L C -0.971 175.928 176.870 0.048 0.000 0.987 4 L CA -1.168 53.712 54.840 0.066 0.000 0.828 4 L CB 1.985 44.075 42.059 0.052 0.000 1.249 4 L HN 0.241 nan 8.230 nan 0.000 0.409 5 V N 2.773 122.698 119.914 0.019 0.000 2.483 5 V HA 0.340 4.460 4.120 0.000 0.000 0.297 5 V C -0.270 175.847 176.094 0.037 0.000 1.027 5 V CA -0.712 61.609 62.300 0.035 0.000 0.855 5 V CB 1.919 33.754 31.823 0.020 0.000 0.995 5 V HN 0.757 nan 8.190 nan 0.000 0.424 6 E N 3.484 123.734 120.200 0.084 0.000 2.191 6 E HA 0.786 5.136 4.350 0.000 0.000 0.274 6 E C -0.548 176.116 176.600 0.107 0.000 0.948 6 E CA -0.620 55.863 56.400 0.139 0.000 0.802 6 E CB 2.359 32.205 29.700 0.243 0.000 1.137 6 E HN 0.624 nan 8.360 nan 0.000 0.397 7 S N 0.216 115.973 115.700 0.095 0.000 2.651 7 S HA 0.774 5.245 4.470 0.000 0.000 0.279 7 S C 0.050 174.666 174.600 0.027 0.000 1.148 7 S CA -0.406 57.823 58.200 0.047 0.000 0.837 7 S CB 1.665 64.881 63.200 0.027 0.000 1.138 7 S HN 1.215 nan 8.310 nan 0.000 0.478 8 G N -0.533 108.260 108.800 -0.011 0.000 2.780 8 G HA2 0.470 4.430 3.960 0.000 0.000 0.364 8 G HA3 0.470 4.430 3.960 0.000 0.000 0.364 8 G C 0.031 174.879 174.900 -0.088 0.000 1.045 8 G CA -0.236 44.834 45.100 -0.050 0.000 1.202 8 G HN 1.988 nan 8.290 nan 0.000 0.534 9 G N -0.580 108.172 108.800 -0.080 0.000 2.633 9 G HA2 1.016 4.976 3.960 0.000 0.000 0.299 9 G HA3 1.016 4.976 3.960 0.000 0.000 0.299 9 G C 0.205 175.052 174.900 -0.088 0.000 1.501 9 G CA 1.206 46.251 45.100 -0.091 0.000 0.887 9 G HN 2.392 nan 8.290 nan 0.000 0.561 10 G N -0.397 108.352 108.800 -0.085 0.000 2.452 10 G HA2 0.532 4.492 3.960 0.000 0.000 0.224 10 G HA3 0.532 4.492 3.960 0.000 0.000 0.224 10 G C -1.503 173.367 174.900 -0.050 0.000 1.208 10 G CA -0.471 44.575 45.100 -0.091 0.000 0.946 10 G HN 1.233 nan 8.290 nan 0.000 0.481 11 L N 0.450 121.659 121.223 -0.022 0.000 2.461 11 L HA 0.641 4.981 4.340 0.000 0.000 0.272 11 L C 0.123 177.004 176.870 0.018 0.000 1.197 11 L CA 0.114 54.978 54.840 0.040 0.000 0.836 11 L CB 1.222 43.343 42.059 0.104 0.000 1.105 11 L HN 0.675 nan 8.230 nan 0.000 0.477 12 V N 3.095 123.028 119.914 0.032 0.000 3.000 12 V HA 0.326 4.446 4.120 0.000 0.000 0.300 12 V C -0.580 175.536 176.094 0.037 0.000 1.251 12 V CA -1.070 61.238 62.300 0.012 0.000 0.972 12 V CB 1.657 33.467 31.823 -0.023 0.000 1.065 12 V HN 0.713 nan 8.190 nan 0.000 0.431 13 Q N 2.534 122.349 119.800 0.026 0.000 2.306 13 Q HA 0.391 4.731 4.340 0.000 0.000 0.241 13 Q C -2.467 173.548 176.000 0.024 0.000 0.948 13 Q CA -1.732 54.089 55.803 0.030 0.000 0.886 13 Q CB 1.421 30.169 28.738 0.016 0.000 1.227 13 Q HN 0.455 nan 8.270 nan 0.000 0.457 14 P HA -0.084 nan 4.420 nan 0.000 0.262 14 P C 0.332 177.641 177.300 0.016 0.000 1.182 14 P CA 1.208 64.324 63.100 0.028 0.000 0.761 14 P CB 0.360 32.076 31.700 0.027 0.000 0.795 15 G N 1.835 110.644 108.800 0.015 0.000 2.234 15 G HA2 -0.173 3.787 3.960 0.000 0.000 0.235 15 G HA3 -0.173 3.787 3.960 0.000 0.000 0.235 15 G C 0.716 175.614 174.900 -0.004 0.000 0.997 15 G CA -0.085 45.018 45.100 0.005 0.000 0.623 15 G HN 0.866 nan 8.290 nan 0.000 0.514 16 G N -0.228 108.567 108.800 -0.008 0.000 2.525 16 G HA2 0.574 4.534 3.960 0.000 0.000 0.276 16 G HA3 0.574 4.534 3.960 0.000 0.000 0.276 16 G C 0.105 174.980 174.900 -0.042 0.000 1.388 16 G CA 0.962 46.047 45.100 -0.024 0.000 1.050 16 G HN 1.266 nan 8.290 nan 0.000 0.520 17 S N -1.877 113.783 115.700 -0.068 0.000 2.579 17 S HA 0.694 5.164 4.470 0.000 0.000 0.272 17 S C -1.014 173.503 174.600 -0.138 0.000 1.141 17 S CA -0.466 57.669 58.200 -0.109 0.000 0.843 17 S CB 1.838 64.978 63.200 -0.101 0.000 1.122 17 S HN 0.519 nan 8.310 nan 0.000 0.468 18 L N 1.034 122.135 121.223 -0.203 0.000 2.465 18 L HA 0.628 4.968 4.340 0.000 0.000 0.257 18 L C -0.810 175.900 176.870 -0.267 0.000 0.988 18 L CA -0.665 54.041 54.840 -0.223 0.000 0.827 18 L CB 2.475 44.373 42.059 -0.269 0.000 1.397 18 L HN 0.568 nan 8.230 nan 0.000 0.410 19 R N 2.109 122.479 120.500 -0.216 0.000 2.371 19 R HA 0.581 4.921 4.340 0.000 0.000 0.312 19 R C -1.541 174.675 176.300 -0.139 0.000 0.980 19 R CA -0.404 55.587 56.100 -0.182 0.000 0.867 19 R CB 0.850 31.064 30.300 -0.144 0.000 1.163 19 R HN 0.516 nan 8.270 nan 0.000 0.492 20 L N 3.219 124.306 121.223 -0.228 0.000 2.312 20 L HA 0.437 4.777 4.340 0.000 0.000 0.281 20 L C 0.076 176.974 176.870 0.046 0.000 1.070 20 L CA -0.377 54.344 54.840 -0.198 0.000 0.805 20 L CB 1.729 43.463 42.059 -0.541 0.000 1.174 20 L HN 0.743 nan 8.230 nan 0.000 0.434 21 S N 1.967 117.756 115.700 0.149 0.000 2.568 21 S HA 0.490 4.960 4.470 0.000 0.000 0.293 21 S C -0.843 173.867 174.600 0.184 0.000 1.089 21 S CA -0.792 57.496 58.200 0.147 0.000 0.945 21 S CB 1.989 65.231 63.200 0.071 0.000 1.077 21 S HN 0.716 nan 8.310 nan 0.000 0.485 22 c N 3.298 121.937 118.600 0.065 0.000 2.455 22 c HA 0.799 5.369 4.570 0.000 0.000 0.321 22 c C 0.402 174.405 174.090 -0.145 0.000 1.102 22 c CA -0.186 56.134 56.329 -0.015 0.000 1.413 22 c CB -0.797 41.636 42.510 -0.128 0.000 1.952 22 c HN 1.172 nan 8.230 nan 0.000 0.428 23 A N 5.077 127.823 122.820 -0.122 0.000 2.396 23 A HA 0.564 4.884 4.320 0.000 0.000 0.279 23 A C 0.466 177.958 177.584 -0.153 0.000 1.165 23 A CA 0.379 52.313 52.037 -0.172 0.000 0.824 23 A CB 0.145 19.076 19.000 -0.115 0.000 1.100 23 A HN 0.877 nan 8.150 nan 0.000 0.516 24 T N 2.718 117.119 114.554 -0.255 0.000 2.770 24 T HA 0.557 4.907 4.350 0.000 0.000 0.297 24 T C 0.280 174.760 174.700 -0.366 0.000 0.997 24 T CA 0.069 62.037 62.100 -0.220 0.000 0.949 24 T CB 0.470 69.171 68.868 -0.279 0.000 0.941 24 T HN 0.998 nan 8.240 nan 0.000 0.457 25 S N 1.998 117.542 115.700 -0.260 0.000 2.740 25 S HA 0.828 5.299 4.470 0.000 0.000 0.300 25 S C 0.896 175.386 174.600 -0.182 0.000 1.147 25 S CA -0.091 57.935 58.200 -0.291 0.000 0.871 25 S CB 1.523 64.633 63.200 -0.150 0.000 1.173 25 S HN 1.223 nan 8.310 nan 0.000 0.510 26 G N -0.160 108.569 108.800 -0.118 0.000 2.159 26 G HA2 -0.069 3.891 3.960 0.000 0.000 0.256 26 G HA3 -0.069 3.891 3.960 0.000 0.000 0.256 26 G C -0.199 174.788 174.900 0.145 0.000 0.977 26 G CA 0.576 45.698 45.100 0.037 0.000 0.652 26 G HN 1.939 nan 8.290 nan 0.000 0.531 27 F N -2.867 117.098 119.950 0.024 0.000 2.773 27 F HA 0.714 5.242 4.527 0.000 0.000 0.314 27 F C -0.292 175.592 175.800 0.140 0.000 1.160 27 F CA -0.970 57.057 58.000 0.046 0.000 0.920 27 F CB 0.558 39.508 39.000 -0.083 0.000 1.323 27 F HN -0.005 nan 8.300 nan 0.000 0.457 28 T N 3.142 117.972 114.554 0.459 0.000 2.855 28 T HA 0.117 4.467 4.350 0.000 0.000 0.290 28 T C 0.548 175.638 174.700 0.651 0.000 0.941 28 T CA 0.079 62.426 62.100 0.411 0.000 1.030 28 T CB -0.449 68.642 68.868 0.372 0.000 0.935 28 T HN 0.581 nan 8.240 nan 0.000 0.564 29 F N 3.486 123.546 119.950 0.185 0.000 2.186 29 F HA -0.082 4.445 4.527 0.000 0.000 0.299 29 F C 2.087 178.111 175.800 0.373 0.000 1.090 29 F CA 1.043 59.212 58.000 0.282 0.000 1.307 29 F CB -0.218 38.747 39.000 -0.057 0.000 1.019 29 F HN 0.447 nan 8.300 nan 0.000 0.489 30 S N 0.809 116.717 115.700 0.346 0.000 2.751 30 S HA -0.087 4.383 4.470 0.000 0.000 0.248 30 S C -0.077 174.601 174.600 0.131 0.000 0.979 30 S CA 0.972 59.326 58.200 0.256 0.000 0.987 30 S CB -1.142 62.212 63.200 0.257 0.000 0.777 30 S HN 0.763 nan 8.310 nan 0.000 0.544 31 D N -1.256 119.198 120.400 0.091 0.000 4.356 31 D HA 0.059 4.699 4.640 0.000 0.000 0.212 31 D C -0.749 175.408 176.300 -0.239 0.000 1.367 31 D CA -0.474 53.481 54.000 -0.075 0.000 0.791 31 D CB -1.324 39.403 40.800 -0.122 0.000 1.503 31 D HN 0.238 nan 8.370 nan 0.000 0.800 32 F N 0.652 120.626 119.950 0.039 0.000 2.551 32 F HA 0.495 5.022 4.527 0.000 0.000 0.316 32 F C 0.127 175.993 175.800 0.111 0.000 1.089 32 F CA -1.036 57.003 58.000 0.065 0.000 0.915 32 F CB 1.507 40.506 39.000 -0.002 0.000 1.186 32 F HN -0.229 nan 8.300 nan 0.000 0.456 33 Y N 3.748 124.110 120.300 0.103 0.000 2.425 33 Y HA 0.295 4.845 4.550 0.000 0.000 0.331 33 Y C 0.373 176.239 175.900 -0.057 0.000 1.157 33 Y CA -0.680 57.425 58.100 0.009 0.000 1.372 33 Y CB 0.698 39.163 38.460 0.008 0.000 1.253 33 Y HN 0.224 nan 8.280 nan 0.000 0.536 34 M N 3.669 123.279 119.600 0.017 0.000 2.508 34 M HA 0.408 4.888 4.480 0.000 0.000 0.327 34 M C -0.718 175.495 176.300 -0.146 0.000 1.160 34 M CA -0.711 54.527 55.300 -0.104 0.000 0.980 34 M CB 2.046 34.611 32.600 -0.058 0.000 1.693 34 M HN 0.577 nan 8.290 nan 0.000 0.452 35 E N 1.340 121.356 120.200 -0.307 0.000 2.317 35 E HA 0.465 4.815 4.350 0.000 0.000 0.270 35 E C -1.801 174.627 176.600 -0.286 0.000 0.885 35 E CA -0.341 55.956 56.400 -0.172 0.000 0.760 35 E CB 2.516 32.093 29.700 -0.205 0.000 1.227 35 E HN 0.623 nan 8.360 nan 0.000 0.434 36 W N 0.953 122.239 121.300 -0.024 0.000 2.573 36 W HA 0.517 5.177 4.660 0.000 0.000 0.326 36 W C -0.510 176.048 176.519 0.066 0.000 1.049 36 W CA -0.554 56.814 57.345 0.038 0.000 1.220 36 W CB 1.650 31.153 29.460 0.071 0.000 1.373 36 W HN 0.095 nan 8.180 nan 0.000 0.507 37 V N 3.950 124.165 119.914 0.502 0.000 2.709 37 V HA 0.589 4.709 4.120 0.000 0.000 0.308 37 V C -0.382 175.981 176.094 0.449 0.000 1.062 37 V CA -1.318 61.282 62.300 0.499 0.000 0.901 37 V CB 1.853 34.079 31.823 0.671 0.000 1.003 37 V HN 0.591 nan 8.190 nan 0.000 0.425 38 R N 2.686 123.315 120.500 0.214 0.000 2.832 38 R HA 0.829 5.169 4.340 0.000 0.000 0.271 38 R C -0.760 175.574 176.300 0.057 0.000 0.996 38 R CA -0.913 55.119 56.100 -0.112 0.000 0.977 38 R CB 1.673 31.563 30.300 -0.683 0.000 1.168 38 R HN 0.624 nan 8.270 nan 0.000 0.482 39 Q N 1.365 121.147 119.800 -0.030 0.000 2.490 39 Q HA 0.383 4.723 4.340 0.000 0.000 0.255 39 Q C -2.525 173.459 176.000 -0.027 0.000 0.997 39 Q CA -2.264 53.568 55.803 0.049 0.000 0.709 39 Q CB 1.884 30.731 28.738 0.181 0.000 1.255 39 Q HN 0.467 nan 8.270 nan 0.000 0.486 40 P HA 0.082 nan 4.420 nan 0.000 0.271 40 P C -2.216 175.093 177.300 0.016 0.000 1.244 40 P CA -0.967 62.132 63.100 -0.002 0.000 0.793 40 P CB 0.302 32.011 31.700 0.015 0.000 0.984 41 P HA -0.077 nan 4.420 nan 0.000 0.214 41 P C 0.746 178.063 177.300 0.029 0.000 1.163 41 P CA 1.815 64.930 63.100 0.024 0.000 0.889 41 P CB -0.159 31.556 31.700 0.025 0.000 0.790 42 G N -0.735 108.084 108.800 0.033 0.000 4.943 42 G HA2 0.379 4.339 3.960 0.000 0.000 0.315 42 G HA3 0.379 4.339 3.960 0.000 0.000 0.315 42 G C -0.374 174.545 174.900 0.033 0.000 1.437 42 G CA -0.251 44.868 45.100 0.032 0.000 1.027 42 G HN 0.065 nan 8.290 nan 0.000 0.567 43 K N 0.183 120.604 120.400 0.036 0.000 2.555 43 K HA 0.384 4.704 4.320 0.000 0.000 0.279 43 K C -0.174 176.455 176.600 0.047 0.000 0.986 43 K CA -1.111 55.200 56.287 0.039 0.000 0.880 43 K CB 2.378 34.902 32.500 0.040 0.000 1.474 43 K HN 0.432 nan 8.250 nan 0.000 0.433 44 R N 0.771 121.302 120.500 0.051 0.000 2.822 44 R HA 0.235 4.575 4.340 0.000 0.000 0.277 44 R C -0.439 175.915 176.300 0.090 0.000 1.102 44 R CA -0.448 55.688 56.100 0.060 0.000 1.207 44 R CB 0.045 30.380 30.300 0.058 0.000 1.139 44 R HN 0.406 nan 8.270 nan 0.000 0.557 45 L N 0.722 122.011 121.223 0.109 0.000 2.380 45 L HA 0.179 4.519 4.340 0.000 0.000 0.273 45 L C 0.410 177.400 176.870 0.200 0.000 1.138 45 L CA 0.222 55.171 54.840 0.180 0.000 0.832 45 L CB 0.652 42.828 42.059 0.196 0.000 1.124 45 L HN 0.757 nan 8.230 nan 0.000 0.454 46 E N 2.849 123.187 120.200 0.229 0.000 2.256 46 E HA 0.198 4.548 4.350 0.000 0.000 0.268 46 E C -1.692 175.101 176.600 0.323 0.000 0.877 46 E CA -0.859 55.685 56.400 0.240 0.000 0.757 46 E CB 1.343 31.136 29.700 0.154 0.000 1.183 46 E HN 0.487 nan 8.360 nan 0.000 0.418 47 W N 7.449 128.871 121.300 0.202 0.000 2.365 47 W HA 0.427 5.088 4.660 0.000 0.000 0.316 47 W C -0.251 176.400 176.519 0.220 0.000 1.164 47 W CA -0.346 57.144 57.345 0.242 0.000 1.204 47 W CB 0.658 30.246 29.460 0.213 0.000 1.213 47 W HN 0.684 nan 8.180 nan 0.000 0.539 48 I N 2.479 122.524 120.570 -0.874 0.000 4.199 48 I HA 0.731 4.901 4.170 0.000 0.000 0.258 48 I C 0.690 176.172 176.117 -1.059 0.000 0.703 48 I CA -0.547 60.306 61.300 -0.745 0.000 2.772 48 I CB -0.628 37.329 38.000 -0.071 0.000 1.497 48 I HN 0.422 nan 8.210 nan 0.000 0.518 49 A N 1.036 123.626 122.820 -0.383 0.000 2.292 49 A HA 0.775 5.095 4.320 0.000 0.000 0.265 49 A C -0.038 177.461 177.584 -0.142 0.000 1.133 49 A CA 0.264 52.137 52.037 -0.273 0.000 0.807 49 A CB -0.118 18.948 19.000 0.111 0.000 1.102 49 A HN 1.096 nan 8.150 nan 0.000 0.502 50 A N -0.633 122.178 122.820 -0.015 0.000 2.532 50 A HA 0.622 4.942 4.320 0.000 0.000 0.296 50 A C -0.319 177.237 177.584 -0.047 0.000 1.058 50 A CA -0.101 52.008 52.037 0.120 0.000 0.729 50 A CB 0.911 20.099 19.000 0.314 0.000 1.285 50 A HN 0.983 nan 8.150 nan 0.000 0.396 51 S N 0.299 115.968 115.700 -0.052 0.000 2.747 51 S HA 0.844 5.314 4.470 0.000 0.000 0.300 51 S C -0.038 174.361 174.600 -0.334 0.000 1.121 51 S CA -0.644 57.495 58.200 -0.101 0.000 0.995 51 S CB 1.031 64.220 63.200 -0.018 0.000 1.113 51 S HN 0.691 nan 8.310 nan 0.000 0.547 52 R N 0.903 121.185 120.500 -0.364 0.000 2.836 52 R HA 0.348 4.688 4.340 0.000 0.000 0.269 52 R C -0.840 175.223 176.300 -0.395 0.000 1.010 52 R CA -0.852 54.756 56.100 -0.819 0.000 0.930 52 R CB 1.198 30.994 30.300 -0.841 0.000 1.218 52 R HN 0.869 nan 8.270 nan 0.000 0.473 53 N N 1.219 119.725 118.700 -0.322 0.000 2.479 53 N HA -0.032 4.708 4.740 0.000 0.000 0.257 53 N C -0.180 174.974 175.510 -0.592 0.000 1.232 53 N CA -0.388 52.532 53.050 -0.218 0.000 0.920 53 N CB 1.098 39.548 38.487 -0.061 0.000 1.105 53 N HN 0.364 nan 8.380 nan 0.000 0.444 54 K N 1.616 121.515 120.400 -0.834 0.000 2.256 54 K HA -0.048 4.272 4.320 0.000 0.000 0.213 54 K C 0.091 176.389 176.600 -0.503 0.000 1.182 54 K CA 0.223 55.776 56.287 -1.224 0.000 1.224 54 K CB -0.962 31.327 32.500 -0.352 0.000 1.197 54 K HN 0.854 nan 8.250 nan 0.000 0.223 55 G N 2.076 110.624 108.800 -0.421 0.000 2.414 55 G HA2 -0.097 3.863 3.960 0.000 0.000 0.198 55 G HA3 -0.097 3.863 3.960 0.000 0.000 0.198 55 G C 0.126 174.928 174.900 -0.164 0.000 1.399 55 G CA -0.277 44.699 45.100 -0.207 0.000 0.618 55 G HN 0.598 nan 8.290 nan 0.000 1.054 56 N N 0.541 119.121 118.700 -0.199 0.000 2.610 56 N HA 0.200 4.940 4.740 0.000 0.000 0.307 56 N C -0.588 174.823 175.510 -0.165 0.000 1.813 56 N CA -0.549 52.420 53.050 -0.135 0.000 0.901 56 N CB 0.061 38.507 38.487 -0.068 0.000 1.354 56 N HN 0.145 nan 8.380 nan 0.000 0.491 57 K N 0.218 120.481 120.400 -0.227 0.000 7.076 57 K HA -0.216 4.104 4.320 0.000 0.000 0.747 57 K C -1.092 175.423 176.600 -0.142 0.000 2.505 57 K CA 0.308 56.509 56.287 -0.143 0.000 1.814 57 K CB -1.308 31.160 32.500 -0.054 0.000 2.142 57 K HN 0.410 nan 8.250 nan 0.000 0.274 58 Y N 1.681 121.940 120.300 -0.068 0.000 2.823 58 Y HA -0.047 4.503 4.550 0.000 0.000 0.345 58 Y C 1.601 177.442 175.900 -0.099 0.000 1.154 58 Y CA 0.424 58.462 58.100 -0.103 0.000 2.010 58 Y CB -0.326 38.099 38.460 -0.059 0.000 2.099 58 Y HN 0.355 nan 8.280 nan 0.000 0.409 59 T N 1.042 115.579 114.554 -0.028 0.000 2.855 59 T HA 0.194 4.544 4.350 0.000 0.000 0.314 59 T C 0.645 175.299 174.700 -0.078 0.000 1.077 59 T CA 0.221 62.295 62.100 -0.044 0.000 1.095 59 T CB 0.413 69.232 68.868 -0.082 0.000 0.987 59 T HN 0.611 nan 8.240 nan 0.000 0.546 60 T N 0.294 114.806 114.554 -0.070 0.000 2.907 60 T HA 0.778 5.128 4.350 0.000 0.000 0.290 60 T C -1.377 173.202 174.700 -0.201 0.000 1.066 60 T CA -1.004 60.985 62.100 -0.186 0.000 1.012 60 T CB 2.130 70.852 68.868 -0.242 0.000 1.184 60 T HN 0.352 nan 8.240 nan 0.000 0.522 61 E N 0.292 120.275 120.200 -0.361 0.000 2.321 61 E HA 0.424 4.774 4.350 0.000 0.000 0.281 61 E C -1.855 174.578 176.600 -0.279 0.000 0.910 61 E CA -0.487 55.852 56.400 -0.101 0.000 0.770 61 E CB 2.099 31.903 29.700 0.174 0.000 1.225 61 E HN 0.769 nan 8.360 nan 0.000 0.417 62 Y N -0.266 120.143 120.300 0.181 0.000 2.485 62 Y HA 0.369 4.919 4.550 0.000 0.000 0.345 62 Y C 0.931 176.879 175.900 0.079 0.000 0.998 62 Y CA -1.009 57.100 58.100 0.015 0.000 1.059 62 Y CB 1.754 40.207 38.460 -0.012 0.000 1.234 62 Y HN 0.374 nan 8.280 nan 0.000 0.461 63 S N 0.825 116.564 115.700 0.065 0.000 2.585 63 S HA 0.396 4.866 4.470 0.000 0.000 0.273 63 S C 1.223 175.884 174.600 0.101 0.000 1.339 63 S CA -0.181 58.130 58.200 0.186 0.000 1.028 63 S CB 1.360 64.610 63.200 0.083 0.000 0.906 63 S HN 0.949 nan 8.310 nan 0.000 0.528 64 A N 2.927 125.810 122.820 0.105 0.000 1.917 64 A HA -0.076 4.244 4.320 0.000 0.000 0.219 64 A C 2.357 179.927 177.584 -0.024 0.000 1.182 64 A CA 2.180 54.242 52.037 0.043 0.000 0.633 64 A CB -1.769 17.261 19.000 0.050 0.000 0.819 64 A HN 1.057 nan 8.150 nan 0.000 0.448 65 S N -1.223 114.456 115.700 -0.034 0.000 2.423 65 S HA -0.116 4.354 4.470 0.000 0.000 0.238 65 S C 1.357 175.824 174.600 -0.223 0.000 1.028 65 S CA 1.670 59.814 58.200 -0.093 0.000 1.000 65 S CB -0.160 62.990 63.200 -0.083 0.000 0.797 65 S HN 0.388 nan 8.310 nan 0.000 0.487 66 V N -0.155 119.596 119.914 -0.271 0.000 3.426 66 V HA 0.198 4.318 4.120 0.000 0.000 0.279 66 V C 0.379 176.264 176.094 -0.349 0.000 1.544 66 V CA -0.353 61.632 62.300 -0.525 0.000 1.017 66 V CB 0.345 31.736 31.823 -0.719 0.000 0.821 66 V HN 0.282 nan 8.190 nan 0.000 0.432 67 K N 1.295 121.592 120.400 -0.171 0.000 2.453 67 K HA 0.330 4.650 4.320 0.000 0.000 0.280 67 K C 1.158 177.643 176.600 -0.192 0.000 1.045 67 K CA 1.510 57.707 56.287 -0.150 0.000 1.059 67 K CB 0.161 32.662 32.500 0.002 0.000 0.901 67 K HN 0.372 nan 8.250 nan 0.000 0.475 68 G N 4.238 112.887 108.800 -0.252 0.000 2.339 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.209 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.209 68 G C 0.889 175.706 174.900 -0.138 0.000 1.015 68 G CA 0.242 45.242 45.100 -0.165 0.000 0.635 68 G HN 0.640 nan 8.290 nan 0.000 0.499 69 R N -0.713 119.705 120.500 -0.136 0.000 2.164 69 R HA 0.450 4.790 4.340 0.000 0.000 0.198 69 R C 0.512 176.934 176.300 0.203 0.000 1.028 69 R CA 0.207 56.307 56.100 0.001 0.000 1.083 69 R CB 0.066 30.366 30.300 0.000 0.000 1.026 69 R HN 0.224 nan 8.270 nan 0.000 0.514 70 F N 2.282 122.098 119.950 -0.223 0.000 2.384 70 F HA 0.390 4.917 4.527 0.000 0.000 0.338 70 F C 0.498 176.119 175.800 -0.298 0.000 1.103 70 F CA -2.149 55.721 58.000 -0.217 0.000 1.157 70 F CB 0.952 39.867 39.000 -0.142 0.000 1.167 70 F HN -0.054 nan 8.300 nan 0.000 0.529 71 I N 3.342 123.924 120.570 0.021 0.000 2.499 71 I HA 0.559 4.729 4.170 0.000 0.000 0.288 71 I C -1.758 174.477 176.117 0.197 0.000 1.048 71 I CA -0.716 60.629 61.300 0.075 0.000 1.062 71 I CB 1.720 39.723 38.000 0.006 0.000 1.238 71 I HN 0.165 nan 8.210 nan 0.000 0.426 72 V N 6.631 126.785 119.914 0.400 0.000 2.481 72 V HA 0.682 4.802 4.120 0.000 0.000 0.286 72 V C 0.365 176.602 176.094 0.238 0.000 1.042 72 V CA -0.029 62.455 62.300 0.306 0.000 0.928 72 V CB 1.273 33.264 31.823 0.279 0.000 0.986 72 V HN 0.950 nan 8.190 nan 0.000 0.462 73 S N 4.688 120.536 115.700 0.246 0.000 2.656 73 S HA 0.851 5.321 4.470 0.000 0.000 0.273 73 S C -1.140 173.600 174.600 0.234 0.000 1.168 73 S CA -1.287 57.030 58.200 0.195 0.000 0.817 73 S CB 2.397 65.700 63.200 0.171 0.000 1.146 73 S HN 0.772 nan 8.310 nan 0.000 0.475 74 R N 0.174 120.766 120.500 0.153 0.000 2.621 74 R HA 0.576 4.916 4.340 0.000 0.000 0.284 74 R C -1.962 174.414 176.300 0.127 0.000 0.998 74 R CA -0.756 55.448 56.100 0.174 0.000 0.895 74 R CB 1.175 31.628 30.300 0.254 0.000 1.195 74 R HN 0.643 nan 8.270 nan 0.000 0.450 75 D N 2.305 122.780 120.400 0.125 0.000 2.494 75 D HA -0.009 4.631 4.640 0.000 0.000 0.217 75 D C 1.071 177.372 176.300 0.002 0.000 1.153 75 D CA -0.307 53.744 54.000 0.085 0.000 0.954 75 D CB 1.187 42.087 40.800 0.167 0.000 1.034 75 D HN 0.675 nan 8.370 nan 0.000 0.518 76 T N 0.124 114.700 114.554 0.036 0.000 2.849 76 T HA -0.228 4.122 4.350 0.000 0.000 0.270 76 T C 1.766 176.497 174.700 0.051 0.000 1.066 76 T CA 1.598 63.758 62.100 0.099 0.000 1.130 76 T CB -0.261 68.650 68.868 0.072 0.000 0.864 76 T HN 0.262 nan 8.240 nan 0.000 0.481 77 S N 0.676 116.385 115.700 0.014 0.000 2.414 77 S HA -0.006 4.464 4.470 0.000 0.000 0.227 77 S C 2.173 176.749 174.600 -0.040 0.000 1.022 77 S CA 0.486 58.687 58.200 0.003 0.000 0.958 77 S CB -0.413 62.791 63.200 0.006 0.000 0.797 77 S HN 0.649 nan 8.310 nan 0.000 0.493 78 Q N 0.030 119.786 119.800 -0.073 0.000 2.396 78 Q HA 0.304 4.644 4.340 0.000 0.000 0.209 78 Q C -0.233 175.614 176.000 -0.255 0.000 0.906 78 Q CA 0.313 56.042 55.803 -0.124 0.000 0.927 78 Q CB 0.496 29.184 28.738 -0.082 0.000 1.069 78 Q HN 0.545 nan 8.270 nan 0.000 0.523 79 S N 0.261 115.725 115.700 -0.393 0.000 3.909 79 S HA -0.111 4.359 4.470 0.000 0.000 0.326 79 S C -0.442 173.555 174.600 -1.005 0.000 1.083 79 S CA 0.172 57.865 58.200 -0.845 0.000 0.939 79 S CB -1.243 61.623 63.200 -0.557 0.000 0.886 79 S HN 0.329 nan 8.310 nan 0.000 0.496 80 I N 1.130 121.213 120.570 -0.811 0.000 2.509 80 I HA 0.590 4.760 4.170 0.000 0.000 0.293 80 I C -0.227 175.553 176.117 -0.561 0.000 1.020 80 I CA -0.892 60.011 61.300 -0.661 0.000 1.088 80 I CB 1.802 39.461 38.000 -0.567 0.000 1.267 80 I HN 0.190 nan 8.210 nan 0.000 0.430 81 L N 6.698 127.709 121.223 -0.352 0.000 2.296 81 L HA 0.533 4.873 4.340 0.000 0.000 0.286 81 L C -1.371 175.462 176.870 -0.062 0.000 1.023 81 L CA -0.013 54.825 54.840 -0.004 0.000 0.812 81 L CB 0.833 43.021 42.059 0.216 0.000 1.223 81 L HN 0.290 nan 8.230 nan 0.000 0.421 82 Y N 4.721 125.187 120.300 0.278 0.000 2.453 82 Y HA 0.669 5.219 4.550 0.000 0.000 0.326 82 Y C -0.555 175.436 175.900 0.151 0.000 1.186 82 Y CA -0.700 57.509 58.100 0.182 0.000 1.200 82 Y CB 1.872 40.368 38.460 0.060 0.000 1.247 82 Y HN 0.529 nan 8.280 nan 0.000 0.482 83 L N 2.929 124.160 121.223 0.013 0.000 2.471 83 L HA 0.409 4.749 4.340 0.000 0.000 0.263 83 L C -1.078 175.561 176.870 -0.385 0.000 0.985 83 L CA -0.650 53.955 54.840 -0.391 0.000 0.868 83 L CB 1.338 42.664 42.059 -1.222 0.000 1.203 83 L HN 0.644 nan 8.230 nan 0.000 0.429 84 Q N 4.799 124.448 119.800 -0.252 0.000 2.295 84 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 84 Q C -1.344 174.411 176.000 -0.410 0.000 0.976 84 Q CA 0.447 56.093 55.803 -0.262 0.000 0.923 84 Q CB 1.006 29.657 28.738 -0.145 0.000 1.185 84 Q HN 0.673 nan 8.270 nan 0.000 0.410 85 M N 4.306 123.597 119.600 -0.515 0.000 2.078 85 M HA 0.456 4.936 4.480 0.000 0.000 0.320 85 M C -0.934 175.208 176.300 -0.263 0.000 0.969 85 M CA -0.642 54.233 55.300 -0.709 0.000 0.929 85 M CB 1.470 33.393 32.600 -1.128 0.000 1.504 85 M HN 0.504 nan 8.290 nan 0.000 0.419 86 N N 1.836 120.504 118.700 -0.054 0.000 2.430 86 N HA 0.647 5.387 4.740 0.000 0.000 0.298 86 N C -0.097 175.457 175.510 0.074 0.000 1.130 86 N CA -0.117 52.932 53.050 -0.003 0.000 0.894 86 N CB 1.857 40.345 38.487 0.001 0.000 1.209 86 N HN 0.874 nan 8.380 nan 0.000 0.503 87 A N 0.777 123.616 122.820 0.032 0.000 2.475 87 A HA -0.197 4.123 4.320 0.000 0.000 0.295 87 A C -0.149 177.478 177.584 0.072 0.000 1.457 87 A CA 0.330 52.390 52.037 0.038 0.000 0.734 87 A CB -2.257 16.760 19.000 0.028 0.000 1.118 87 A HN 0.552 nan 8.150 nan 0.000 0.400 88 L N 0.837 122.098 121.223 0.064 0.000 2.453 88 L HA 0.658 4.998 4.340 0.000 0.000 0.261 88 L C 1.257 178.169 176.870 0.070 0.000 1.179 88 L CA -0.112 54.787 54.840 0.099 0.000 0.813 88 L CB 0.495 42.596 42.059 0.070 0.000 1.110 88 L HN 0.761 nan 8.230 nan 0.000 0.466 89 R N 1.053 121.601 120.500 0.080 0.000 2.888 89 R HA 0.695 5.035 4.340 0.000 0.000 0.264 89 R C 0.336 176.681 176.300 0.076 0.000 1.045 89 R CA -0.388 55.748 56.100 0.061 0.000 0.962 89 R CB 1.283 31.609 30.300 0.043 0.000 1.210 89 R HN 0.530 nan 8.270 nan 0.000 0.479 90 A N 1.140 124.000 122.820 0.067 0.000 1.948 90 A HA -0.238 4.083 4.320 0.000 0.000 0.220 90 A C 1.671 179.305 177.584 0.085 0.000 1.177 90 A CA 1.985 54.069 52.037 0.079 0.000 0.636 90 A CB -0.825 18.217 19.000 0.070 0.000 0.815 90 A HN 0.891 nan 8.150 nan 0.000 0.449 91 E N 0.269 120.512 120.200 0.072 0.000 2.273 91 E HA -0.189 4.161 4.350 0.000 0.000 0.198 91 E C 0.548 177.203 176.600 0.092 0.000 1.002 91 E CA 1.163 57.603 56.400 0.067 0.000 0.828 91 E CB -0.247 29.480 29.700 0.045 0.000 0.747 91 E HN 0.557 nan 8.360 nan 0.000 0.491 92 D N 0.530 121.012 120.400 0.136 0.000 2.340 92 D HA -0.005 4.635 4.640 0.000 0.000 0.220 92 D C -0.092 176.362 176.300 0.257 0.000 1.039 92 D CA 0.387 54.527 54.000 0.234 0.000 0.866 92 D CB 0.095 41.082 40.800 0.312 0.000 0.913 92 D HN -0.002 nan 8.370 nan 0.000 0.523 93 T N 1.482 116.134 114.554 0.163 0.000 2.784 93 T HA 0.485 4.835 4.350 0.000 0.000 0.291 93 T C 0.216 174.973 174.700 0.094 0.000 0.942 93 T CA -0.033 62.151 62.100 0.140 0.000 1.161 93 T CB 0.783 69.709 68.868 0.097 0.000 0.885 93 T HN 0.141 nan 8.240 nan 0.000 0.534 94 A N 3.671 126.550 122.820 0.098 0.000 2.544 94 A HA 0.592 4.912 4.320 0.000 0.000 0.291 94 A C -1.157 176.393 177.584 -0.057 0.000 1.055 94 A CA -0.945 51.054 52.037 -0.062 0.000 0.651 94 A CB 0.945 19.789 19.000 -0.260 0.000 1.296 94 A HN 0.673 nan 8.150 nan 0.000 0.431 95 I N 1.126 121.606 120.570 -0.150 0.000 2.441 95 I HA 0.280 4.450 4.170 0.000 0.000 0.287 95 I C -1.004 174.895 176.117 -0.364 0.000 1.049 95 I CA 0.108 61.284 61.300 -0.206 0.000 1.381 95 I CB 0.183 38.001 38.000 -0.304 0.000 1.409 95 I HN 0.561 nan 8.210 nan 0.000 0.523 96 Y N 5.773 125.952 120.300 -0.202 0.000 2.352 96 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 96 Y C -0.477 175.451 175.900 0.045 0.000 0.992 96 Y CA -0.425 57.688 58.100 0.023 0.000 1.100 96 Y CB 1.510 40.018 38.460 0.079 0.000 1.192 96 Y HN 0.337 nan 8.280 nan 0.000 0.458 97 Y N 1.552 122.177 120.300 0.542 0.000 2.485 97 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 97 Y C -0.015 175.985 175.900 0.167 0.000 0.998 97 Y CA -1.236 57.102 58.100 0.397 0.000 1.059 97 Y CB 1.547 40.316 38.460 0.515 0.000 1.234 97 Y HN 0.720 nan 8.280 nan 0.000 0.461 98 c N 0.727 119.288 118.600 -0.064 0.000 2.399 98 c HA 1.021 5.591 4.570 0.000 0.000 0.348 98 c C -0.096 173.758 174.090 -0.393 0.000 1.183 98 c CA -0.677 55.275 56.329 -0.628 0.000 2.023 98 c CB 0.431 42.286 42.510 -1.092 0.000 2.361 98 c HN 0.990 nan 8.230 nan 0.000 0.521 99 A N 2.003 124.446 122.820 -0.629 0.000 2.572 99 A HA 0.842 5.162 4.320 0.000 0.000 0.295 99 A C -0.890 176.261 177.584 -0.722 0.000 1.072 99 A CA -0.555 50.968 52.037 -0.857 0.000 0.691 99 A CB 1.356 19.356 19.000 -1.666 0.000 1.291 99 A HN 0.891 nan 8.150 nan 0.000 0.404 100 R N 1.579 121.723 120.500 -0.593 0.000 2.229 100 R HA 0.240 4.580 4.340 0.000 0.000 0.328 100 R C -1.100 174.994 176.300 -0.343 0.000 1.009 100 R CA -0.451 55.413 56.100 -0.392 0.000 0.864 100 R CB 0.712 30.767 30.300 -0.410 0.000 1.085 100 R HN 0.721 nan 8.270 nan 0.000 0.453 101 N N 4.365 122.945 118.700 -0.201 0.000 2.719 101 N HA -0.011 4.729 4.740 0.000 0.000 0.243 101 N C -1.017 174.626 175.510 0.221 0.000 1.104 101 N CA -0.141 52.950 53.050 0.069 0.000 0.981 101 N CB -0.170 38.378 38.487 0.102 0.000 1.290 101 N HN 0.417 nan 8.380 nan 0.000 0.513 102 Y N 2.950 123.214 120.300 -0.059 0.000 2.379 102 Y HA 0.214 4.764 4.550 0.000 0.000 0.337 102 Y C -0.867 174.871 175.900 -0.270 0.000 1.238 102 Y CA 0.015 58.006 58.100 -0.182 0.000 1.405 102 Y CB 0.509 38.725 38.460 -0.406 0.000 1.310 102 Y HN 0.465 nan 8.280 nan 0.000 0.569 103 Y N 5.238 124.941 120.300 -0.994 0.000 2.354 103 Y HA 0.515 5.065 4.550 0.000 0.000 0.330 103 Y C -0.048 175.352 175.900 -0.834 0.000 1.011 103 Y CA -0.088 57.361 58.100 -1.086 0.000 1.099 103 Y CB 1.496 38.917 38.460 -1.732 0.000 1.179 103 Y HN 0.739 nan 8.280 nan 0.000 0.442 104 G N 1.380 109.670 108.800 -0.851 0.000 2.467 104 G HA2 0.013 3.973 3.960 0.000 0.000 0.178 104 G HA3 0.013 3.973 3.960 0.000 0.000 0.178 104 G C 0.675 175.150 174.900 -0.709 0.000 1.461 104 G CA 0.545 45.334 45.100 -0.519 0.000 0.675 104 G HN 0.552 nan 8.290 nan 0.000 0.659 105 S N -0.369 115.131 115.700 -0.333 0.000 2.371 105 S HA 0.218 4.688 4.470 0.000 0.000 0.219 105 S C 1.254 175.706 174.600 -0.246 0.000 1.040 105 S CA 1.383 59.437 58.200 -0.244 0.000 0.958 105 S CB -0.263 62.900 63.200 -0.063 0.000 0.860 105 S HN 0.760 nan 8.310 nan 0.000 0.487 106 T N -0.721 113.787 114.554 -0.077 0.000 2.883 106 T HA 0.573 4.923 4.350 0.000 0.000 0.284 106 T C -1.936 172.900 174.700 0.227 0.000 1.041 106 T CA -1.046 61.149 62.100 0.159 0.000 1.007 106 T CB 0.822 69.816 68.868 0.210 0.000 1.220 106 T HN 0.387 nan 8.240 nan 0.000 0.552 107 W N 1.664 123.174 121.300 0.351 0.000 2.449 107 W HA 0.661 5.321 4.660 0.000 0.000 0.331 107 W C -0.714 175.961 176.519 0.259 0.000 1.119 107 W CA -0.180 57.287 57.345 0.203 0.000 1.240 107 W CB 0.798 30.284 29.460 0.043 0.000 1.251 107 W HN 0.817 nan 8.180 nan 0.000 0.576 108 Y N -1.514 119.048 120.300 0.437 0.000 2.713 108 Y HA 0.560 5.110 4.550 0.000 0.000 0.335 108 Y C -1.603 174.558 175.900 0.435 0.000 1.222 108 Y CA -2.825 55.451 58.100 0.294 0.000 1.061 108 Y CB 0.790 39.357 38.460 0.179 0.000 1.314 108 Y HN 0.336 nan 8.280 nan 0.000 0.453 109 F N 2.895 122.976 119.950 0.219 0.000 2.334 109 F HA 0.206 4.733 4.527 0.000 0.000 0.367 109 F C 0.668 176.546 175.800 0.130 0.000 1.115 109 F CA -0.773 57.224 58.000 -0.005 0.000 1.116 109 F CB 1.188 40.014 39.000 -0.289 0.000 1.230 109 F HN 0.825 nan 8.300 nan 0.000 0.484 110 D N 1.988 122.510 120.400 0.204 0.000 2.249 110 D HA -0.060 4.580 4.640 0.000 0.000 0.205 110 D C 0.277 176.653 176.300 0.126 0.000 0.962 110 D CA 0.742 54.851 54.000 0.181 0.000 0.860 110 D CB 0.867 41.692 40.800 0.043 0.000 0.955 110 D HN 0.282 nan 8.370 nan 0.000 0.505 111 V N 0.309 120.234 119.914 0.019 0.000 2.686 111 V HA 0.473 4.593 4.120 0.000 0.000 0.306 111 V C -1.850 174.226 176.094 -0.029 0.000 1.065 111 V CA -0.841 61.485 62.300 0.044 0.000 0.894 111 V CB 1.927 33.717 31.823 -0.056 0.000 1.004 111 V HN 0.097 nan 8.190 nan 0.000 0.424 112 W N 3.397 124.700 121.300 0.006 0.000 2.736 112 W HA 0.810 5.470 4.660 0.000 0.000 0.355 112 W C 0.706 177.246 176.519 0.036 0.000 1.102 112 W CA -0.046 57.301 57.345 0.004 0.000 1.164 112 W CB 1.795 31.236 29.460 -0.030 0.000 1.422 112 W HN 0.812 nan 8.180 nan 0.000 0.572 113 G N -0.057 108.935 108.800 0.320 0.000 2.543 113 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 113 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 113 G C 0.432 175.553 174.900 0.368 0.000 1.310 113 G CA -0.096 45.164 45.100 0.266 0.000 1.025 113 G HN 0.678 nan 8.290 nan 0.000 0.502 114 A N -1.671 121.323 122.820 0.290 0.000 2.072 114 A HA 0.552 4.872 4.320 0.000 0.000 0.216 114 A C 1.429 179.210 177.584 0.328 0.000 1.156 114 A CA 1.495 53.698 52.037 0.276 0.000 0.701 114 A CB -0.790 18.305 19.000 0.159 0.000 0.816 114 A HN 2.526 nan 8.150 nan 0.000 0.458 115 G N -2.695 106.271 108.800 0.276 0.000 2.662 115 G HA2 0.245 4.205 3.960 0.000 0.000 0.686 115 G HA3 0.245 4.205 3.960 0.000 0.000 0.686 115 G C -0.450 174.465 174.900 0.026 0.000 1.271 115 G CA -0.194 44.891 45.100 -0.025 0.000 0.816 115 G HN 0.896 nan 8.290 nan 0.000 0.608 116 T N 0.604 115.161 114.554 0.004 0.000 3.071 116 T HA 0.671 5.022 4.350 0.000 0.000 0.311 116 T C 0.066 174.793 174.700 0.045 0.000 1.042 116 T CA 0.370 62.492 62.100 0.036 0.000 1.028 116 T CB 1.131 70.040 68.868 0.067 0.000 1.068 116 T HN 1.050 nan 8.240 nan 0.000 0.451 117 T N 3.469 118.029 114.554 0.010 0.000 2.771 117 T HA 0.535 4.885 4.350 0.000 0.000 0.291 117 T C -0.231 174.478 174.700 0.015 0.000 0.954 117 T CA -0.523 61.589 62.100 0.020 0.000 1.045 117 T CB 0.985 69.840 68.868 -0.021 0.000 0.917 117 T HN 0.380 nan 8.240 nan 0.000 0.484 118 V N 4.234 124.196 119.914 0.080 0.000 2.376 118 V HA 0.357 4.477 4.120 0.000 0.000 0.287 118 V C 0.159 176.294 176.094 0.068 0.000 1.015 118 V CA -0.751 61.570 62.300 0.036 0.000 0.834 118 V CB 1.637 33.455 31.823 -0.008 0.000 1.001 118 V HN 0.997 nan 8.190 nan 0.000 0.428 119 T N 4.646 119.213 114.554 0.021 0.000 2.743 119 T HA 0.431 4.781 4.350 0.000 0.000 0.292 119 T C -0.128 174.614 174.700 0.070 0.000 0.972 119 T CA -0.327 61.796 62.100 0.038 0.000 0.967 119 T CB 1.425 70.281 68.868 -0.021 0.000 0.926 119 T HN 0.290 nan 8.240 nan 0.000 0.459 120 V N 3.777 123.747 119.914 0.093 0.000 2.320 120 V HA 0.566 4.686 4.120 0.000 0.000 0.265 120 V C 0.218 176.385 176.094 0.123 0.000 1.048 120 V CA -0.215 62.141 62.300 0.093 0.000 0.865 120 V CB 0.801 32.675 31.823 0.084 0.000 1.043 120 V HN 0.912 nan 8.190 nan 0.000 0.474 121 S N 2.759 118.548 115.700 0.148 0.000 2.546 121 S HA 0.419 4.889 4.470 0.000 0.000 0.274 121 S C 0.947 175.612 174.600 0.109 0.000 1.121 121 S CA -0.280 58.027 58.200 0.178 0.000 0.887 121 S CB 2.382 65.814 63.200 0.386 0.000 1.094 121 S HN 0.555 nan 8.310 nan 0.000 0.474 122 S N 1.591 117.322 115.700 0.052 0.000 2.387 122 S HA 0.052 4.522 4.470 0.000 0.000 0.226 122 S C 0.832 175.403 174.600 -0.047 0.000 1.026 122 S CA 0.961 59.161 58.200 0.002 0.000 0.972 122 S CB -0.338 62.851 63.200 -0.018 0.000 0.814 122 S HN 0.742 nan 8.310 nan 0.000 0.477 123 E N 1.168 121.291 120.200 -0.130 0.000 2.683 123 E HA 0.150 4.500 4.350 0.000 0.000 0.266 123 E C -0.042 176.462 176.600 -0.160 0.000 1.434 123 E CA 0.330 56.534 56.400 -0.326 0.000 1.137 123 E CB 0.426 29.532 29.700 -0.990 0.000 0.992 123 E HN 0.387 nan 8.360 nan 0.000 0.607 124 S N -1.157 114.414 115.700 -0.214 0.000 2.570 124 S HA 0.706 5.176 4.470 0.000 0.000 0.270 124 S C -0.960 173.738 174.600 0.163 0.000 1.149 124 S CA -0.712 57.508 58.200 0.034 0.000 0.837 124 S CB 1.348 64.543 63.200 -0.009 0.000 1.124 124 S HN 0.687 nan 8.310 nan 0.000 0.465 125 A N 0.988 123.946 122.820 0.230 0.000 2.584 125 A HA 0.487 4.807 4.320 0.000 0.000 0.239 125 A C 0.389 178.092 177.584 0.198 0.000 1.043 125 A CA 0.414 52.602 52.037 0.253 0.000 0.756 125 A CB -0.387 18.708 19.000 0.159 0.000 0.963 125 A HN 0.845 nan 8.150 nan 0.000 0.511 126 R N 2.724 123.375 120.500 0.252 0.000 2.518 126 R HA 0.249 4.589 4.340 0.000 0.000 0.296 126 R C -0.772 175.668 176.300 0.233 0.000 1.080 126 R CA -0.164 56.050 56.100 0.191 0.000 0.922 126 R CB 0.694 31.095 30.300 0.168 0.000 1.184 126 R HN 0.916 nan 8.270 nan 0.000 0.445 127 N N 5.246 124.042 118.700 0.161 0.000 2.508 127 N HA 0.227 4.967 4.740 0.000 0.000 0.264 127 N C -2.155 173.405 175.510 0.083 0.000 1.216 127 N CA -1.283 51.839 53.050 0.120 0.000 0.943 127 N CB 0.804 39.329 38.487 0.062 0.000 1.113 127 N HN 0.438 nan 8.380 nan 0.000 0.447 128 P HA -0.008 nan 4.420 nan 0.000 0.273 128 P C -0.614 176.647 177.300 -0.065 0.000 1.250 128 P CA -0.021 63.066 63.100 -0.021 0.000 0.793 128 P CB 0.654 32.201 31.700 -0.255 0.000 1.011 129 T N 0.895 115.387 114.554 -0.103 0.000 2.892 129 T HA 0.396 4.746 4.350 0.000 0.000 0.311 129 T C -0.149 174.282 174.700 -0.448 0.000 1.033 129 T CA -0.875 61.076 62.100 -0.248 0.000 0.991 129 T CB -0.389 68.370 68.868 -0.182 0.000 0.981 129 T HN 0.093 nan 8.240 nan 0.000 0.457 130 I N 5.512 125.883 120.570 -0.332 0.000 2.396 130 I HA 0.289 4.459 4.170 0.000 0.000 0.289 130 I C -0.491 175.466 176.117 -0.267 0.000 1.056 130 I CA -0.619 60.528 61.300 -0.256 0.000 1.365 130 I CB -0.548 37.361 38.000 -0.152 0.000 1.407 130 I HN 0.573 nan 8.210 nan 0.000 0.509 131 Y N 7.230 127.546 120.300 0.028 0.000 2.387 131 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 131 Y C -2.030 173.889 175.900 0.031 0.000 1.067 131 Y CA -3.357 54.753 58.100 0.016 0.000 1.114 131 Y CB 1.121 39.574 38.460 -0.012 0.000 1.208 131 Y HN 0.409 nan 8.280 nan 0.000 0.458 132 P HA 0.205 nan 4.420 nan 0.000 0.275 132 P C -0.796 176.589 177.300 0.142 0.000 1.227 132 P CA -0.083 63.110 63.100 0.156 0.000 0.781 132 P CB 1.234 33.007 31.700 0.121 0.000 0.906 133 L N 3.112 124.425 121.223 0.150 0.000 2.337 133 L HA 0.382 4.722 4.340 0.000 0.000 0.269 133 L C 0.085 177.011 176.870 0.094 0.000 1.018 133 L CA 0.057 54.966 54.840 0.114 0.000 0.876 133 L CB 1.051 43.188 42.059 0.129 0.000 1.236 133 L HN 0.393 nan 8.230 nan 0.000 0.436 134 T N 2.588 117.180 114.554 0.064 0.000 2.887 134 T HA 0.728 5.079 4.350 0.000 0.000 0.292 134 T C -0.634 174.082 174.700 0.027 0.000 1.087 134 T CA -0.703 61.425 62.100 0.047 0.000 1.009 134 T CB 2.429 71.326 68.868 0.049 0.000 1.203 134 T HN 0.137 nan 8.240 nan 0.000 0.518 135 L N 2.272 123.506 121.223 0.018 0.000 2.386 135 L HA 0.518 4.858 4.340 0.000 0.000 0.271 135 L C -2.307 174.567 176.870 0.008 0.000 0.993 135 L CA -2.115 52.730 54.840 0.010 0.000 0.819 135 L CB 1.803 43.866 42.059 0.006 0.000 1.294 135 L HN 0.416 nan 8.230 nan 0.000 0.414 136 P HA 0.071 nan 4.420 nan 0.000 0.267 136 P C -2.434 174.867 177.300 0.003 0.000 1.209 136 P CA -1.121 61.981 63.100 0.003 0.000 0.763 136 P CB 0.136 31.836 31.700 0.000 0.000 0.816 137 P HA -0.017 nan 4.420 nan 0.000 0.213 137 P C 0.239 177.540 177.300 0.001 0.000 1.492 137 P CA 0.664 63.765 63.100 0.003 0.000 1.034 137 P CB -0.739 30.964 31.700 0.004 0.000 1.816 138 A N 0.717 123.538 122.820 0.001 0.000 2.653 138 A HA 0.232 4.553 4.320 0.000 0.000 0.231 138 A C 0.974 178.557 177.584 -0.001 0.000 1.146 138 A CA -0.149 51.887 52.037 -0.000 0.000 1.024 138 A CB -0.085 18.914 19.000 -0.001 0.000 1.202 138 A HN 0.306 nan 8.150 nan 0.000 0.543 139 L N -0.975 120.248 121.223 -0.001 0.000 3.154 139 L HA 0.303 4.644 4.340 0.000 0.000 0.280 139 L C 1.031 177.900 176.870 -0.002 0.000 1.134 139 L CA 0.519 55.359 54.840 -0.001 0.000 1.037 139 L CB 0.380 42.438 42.059 -0.001 0.000 1.571 139 L HN 0.259 nan 8.230 nan 0.000 0.576 140 S N 0.325 116.024 115.700 -0.001 0.000 2.439 140 S HA 0.271 4.741 4.470 0.000 0.000 0.282 140 S C 0.786 175.384 174.600 -0.004 0.000 1.170 140 S CA -0.353 57.846 58.200 -0.003 0.000 1.054 140 S CB 1.081 64.279 63.200 -0.003 0.000 0.956 140 S HN 0.216 nan 8.310 nan 0.000 0.490 141 S N 3.073 118.770 115.700 -0.005 0.000 2.540 141 S HA 0.161 4.631 4.470 0.000 0.000 0.218 141 S C -0.247 174.349 174.600 -0.006 0.000 0.977 141 S CA 0.017 58.214 58.200 -0.004 0.000 0.918 141 S CB -0.419 62.779 63.200 -0.004 0.000 0.806 141 S HN 1.004 nan 8.310 nan 0.000 0.496 142 D N 2.323 122.718 120.400 -0.008 0.000 9.024 142 D HA -0.109 4.531 4.640 0.000 0.000 0.279 142 D C -2.620 173.673 176.300 -0.012 0.000 2.512 142 D CA -0.179 53.815 54.000 -0.011 0.000 2.322 142 D CB -0.146 40.649 40.800 -0.008 0.000 0.967 142 D HN 0.158 nan 8.370 nan 0.000 0.684 143 P HA 0.145 nan 4.420 nan 0.000 0.269 143 P C 0.180 177.466 177.300 -0.024 0.000 1.217 143 P CA -0.482 62.605 63.100 -0.022 0.000 0.783 143 P CB 0.283 31.966 31.700 -0.029 0.000 0.898 144 V N 0.986 120.882 119.914 -0.029 0.000 3.003 144 V HA 0.319 4.439 4.120 0.000 0.000 0.305 144 V C 0.605 176.672 176.094 -0.046 0.000 1.078 144 V CA -0.380 61.902 62.300 -0.030 0.000 1.083 144 V CB 0.248 32.055 31.823 -0.026 0.000 1.039 144 V HN 0.316 nan 8.190 nan 0.000 0.481 145 I N 3.339 123.884 120.570 -0.041 0.000 2.534 145 I HA 0.571 4.741 4.170 0.000 0.000 0.288 145 I C -0.434 175.657 176.117 -0.044 0.000 1.077 145 I CA -0.384 60.885 61.300 -0.052 0.000 1.051 145 I CB 1.568 39.553 38.000 -0.025 0.000 1.234 145 I HN 0.589 nan 8.210 nan 0.000 0.425 146 I N 3.057 123.573 120.570 -0.090 0.000 2.969 146 I HA 0.837 5.007 4.170 0.000 0.000 0.307 146 I C -0.258 175.842 176.117 -0.028 0.000 1.149 146 I CA -0.245 61.032 61.300 -0.039 0.000 1.008 146 I CB 2.928 40.865 38.000 -0.105 0.000 1.232 146 I HN 0.742 nan 8.210 nan 0.000 0.435 147 G N 2.978 111.889 108.800 0.184 0.000 2.619 147 G HA2 0.533 4.493 3.960 0.000 0.000 0.305 147 G HA3 0.533 4.493 3.960 0.000 0.000 0.305 147 G C -2.240 172.958 174.900 0.498 0.000 1.330 147 G CA -0.260 45.080 45.100 0.400 0.000 0.789 147 G HN 0.594 nan 8.290 nan 0.000 0.487 148 c N 1.011 119.871 118.600 0.433 0.000 2.431 148 c HA 0.643 5.213 4.570 0.000 0.000 0.321 148 c C -0.407 173.789 174.090 0.177 0.000 1.202 148 c CA -0.900 55.554 56.329 0.209 0.000 1.398 148 c CB 0.349 42.875 42.510 0.027 0.000 2.047 148 c HN 0.767 nan 8.230 nan 0.000 0.465 149 L N 3.552 124.867 121.223 0.153 0.000 2.265 149 L HA 0.655 4.995 4.340 0.000 0.000 0.288 149 L C -0.509 176.423 176.870 0.104 0.000 1.058 149 L CA -0.281 54.651 54.840 0.153 0.000 0.809 149 L CB -0.335 41.819 42.059 0.159 0.000 1.179 149 L HN 0.554 nan 8.230 nan 0.000 0.429 150 I N 4.964 125.606 120.570 0.120 0.000 2.291 150 I HA 0.307 4.477 4.170 0.000 0.000 0.290 150 I C -0.391 175.879 176.117 0.255 0.000 1.050 150 I CA -0.040 61.300 61.300 0.067 0.000 1.245 150 I CB 0.219 38.205 38.000 -0.024 0.000 1.405 150 I HN 0.733 nan 8.210 nan 0.000 0.478 151 H N 5.223 124.339 119.070 0.076 0.000 2.589 151 H HA 0.310 4.867 4.556 0.000 0.000 0.351 151 H C -0.818 174.608 175.328 0.164 0.000 1.074 151 H CA -0.487 55.646 56.048 0.140 0.000 1.203 151 H CB 1.237 31.054 29.762 0.091 0.000 1.558 151 H HN 0.581 nan 8.280 nan 0.000 0.522 152 D N 2.877 123.081 120.400 -0.327 0.000 4.044 152 D HA -0.207 4.433 4.640 0.000 0.000 0.242 152 D C -1.633 174.671 176.300 0.006 0.000 1.076 152 D CA 1.930 55.733 54.000 -0.327 0.000 1.171 152 D CB -0.835 39.685 40.800 -0.466 0.000 0.866 152 D HN 0.547 nan 8.370 nan 0.000 0.413 153 Y N 0.463 120.767 120.300 0.007 0.000 2.655 153 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 153 Y C -1.647 174.416 175.900 0.272 0.000 1.154 153 Y CA -1.725 56.428 58.100 0.088 0.000 1.055 153 Y CB 1.173 39.612 38.460 -0.034 0.000 1.295 153 Y HN 0.089 nan 8.280 nan 0.000 0.465 154 F N 2.435 122.571 119.950 0.311 0.000 2.622 154 F HA 0.716 5.243 4.527 0.000 0.000 0.318 154 F C -2.976 173.040 175.800 0.361 0.000 1.135 154 F CA -2.050 56.124 58.000 0.290 0.000 1.015 154 F CB 2.303 41.380 39.000 0.130 0.000 1.275 154 F HN 0.399 nan 8.300 nan 0.000 0.457 155 P HA 0.326 nan 4.420 nan 0.000 0.312 155 P C -0.057 177.162 177.300 -0.135 0.000 1.308 155 P CA -0.036 62.575 63.100 -0.816 0.000 0.743 155 P CB 0.873 32.193 31.700 -0.633 0.000 1.364 156 S N -1.967 113.510 115.700 -0.372 0.000 2.371 156 S HA 0.174 4.644 4.470 0.000 0.000 0.219 156 S C 1.628 176.225 174.600 -0.006 0.000 1.040 156 S CA 0.795 58.774 58.200 -0.369 0.000 0.958 156 S CB -1.903 60.626 63.200 -1.119 0.000 0.860 156 S HN 0.740 nan 8.310 nan 0.000 0.487 157 G N 1.500 110.238 108.800 -0.104 0.000 2.684 157 G HA2 -0.272 3.688 3.960 0.000 0.000 0.332 157 G HA3 -0.272 3.688 3.960 0.000 0.000 0.332 157 G C -0.093 174.806 174.900 -0.001 0.000 1.306 157 G CA 0.855 45.927 45.100 -0.047 0.000 1.002 157 G HN 0.876 nan 8.290 nan 0.000 0.545 158 T N 0.313 114.890 114.554 0.038 0.000 2.824 158 T HA 0.591 4.941 4.350 0.000 0.000 0.282 158 T C -0.407 174.355 174.700 0.103 0.000 0.993 158 T CA -0.005 62.123 62.100 0.046 0.000 0.967 158 T CB 1.605 70.480 68.868 0.013 0.000 0.960 158 T HN 0.646 nan 8.240 nan 0.000 0.441 159 M N 4.324 123.954 119.600 0.051 0.000 2.093 159 M HA 0.477 4.957 4.480 0.000 0.000 0.297 159 M C -1.018 175.279 176.300 -0.005 0.000 0.938 159 M CA -0.794 54.507 55.300 0.002 0.000 0.920 159 M CB 0.916 33.478 32.600 -0.063 0.000 1.517 159 M HN 0.399 nan 8.290 nan 0.000 0.427 160 N N 3.564 122.258 118.700 -0.010 0.000 2.426 160 N HA 0.667 5.407 4.740 0.000 0.000 0.275 160 N C -1.916 173.574 175.510 -0.033 0.000 1.019 160 N CA -0.296 52.749 53.050 -0.008 0.000 0.941 160 N CB 1.134 39.620 38.487 -0.001 0.000 1.123 160 N HN 0.463 nan 8.380 nan 0.000 0.486 161 V N 2.484 122.386 119.914 -0.020 0.000 2.531 161 V HA 0.582 4.702 4.120 0.000 0.000 0.301 161 V C -0.223 175.870 176.094 -0.001 0.000 1.034 161 V CA -0.665 61.605 62.300 -0.049 0.000 0.865 161 V CB 1.614 33.419 31.823 -0.029 0.000 0.995 161 V HN 0.735 nan 8.190 nan 0.000 0.424 162 T N 2.472 116.981 114.554 -0.075 0.000 2.906 162 T HA 0.630 4.980 4.350 0.000 0.000 0.295 162 T C -1.270 173.388 174.700 -0.069 0.000 1.061 162 T CA -0.512 61.599 62.100 0.018 0.000 1.000 162 T CB 1.684 70.546 68.868 -0.010 0.000 1.103 162 T HN 0.542 nan 8.240 nan 0.000 0.486 163 W N 0.200 121.501 121.300 0.002 0.000 2.639 163 W HA 0.588 5.248 4.660 0.000 0.000 0.347 163 W C 0.984 177.505 176.519 0.004 0.000 1.067 163 W CA -1.008 56.340 57.345 0.005 0.000 1.218 163 W CB 0.970 30.435 29.460 0.009 0.000 1.393 163 W HN 0.879 nan 8.180 nan 0.000 0.557 164 G N 1.984 110.926 108.800 0.237 0.000 3.397 164 G HA2 0.280 4.241 3.960 0.000 0.000 0.248 164 G HA3 0.280 4.241 3.960 0.000 0.000 0.248 164 G C -0.319 174.667 174.900 0.144 0.000 1.284 164 G CA 0.062 45.244 45.100 0.137 0.000 1.570 164 G HN 0.290 nan 8.290 nan 0.000 0.587 165 K N -0.461 120.036 120.400 0.162 0.000 2.583 165 K HA 0.500 4.820 4.320 0.000 0.000 0.260 165 K C -1.000 175.647 176.600 0.078 0.000 0.931 165 K CA -0.441 55.907 56.287 0.102 0.000 0.849 165 K CB 1.702 34.254 32.500 0.086 0.000 1.347 165 K HN 0.229 nan 8.250 nan 0.000 0.425 166 S N 0.285 116.011 115.700 0.044 0.000 2.636 166 S HA 0.945 5.415 4.470 0.000 0.000 0.266 166 S C -0.404 174.204 174.600 0.014 0.000 1.147 166 S CA -0.508 57.707 58.200 0.026 0.000 0.815 166 S CB 1.537 64.758 63.200 0.035 0.000 1.119 166 S HN 1.090 nan 8.310 nan 0.000 0.470 167 G N 0.559 109.363 108.800 0.006 0.000 2.334 167 G HA2 0.176 4.136 3.960 0.000 0.000 0.249 167 G HA3 0.176 4.136 3.960 0.000 0.000 0.249 167 G C -0.219 174.678 174.900 -0.004 0.000 1.327 167 G CA -0.176 44.925 45.100 0.002 0.000 0.979 167 G HN 0.670 nan 8.290 nan 0.000 0.471 168 K N -0.139 120.258 120.400 -0.006 0.000 1.983 168 K HA -0.059 4.261 4.320 0.000 0.000 0.225 168 K C 0.666 177.257 176.600 -0.014 0.000 1.030 168 K CA 1.416 57.698 56.287 -0.008 0.000 1.027 168 K CB -0.443 32.053 32.500 -0.007 0.000 0.757 168 K HN 0.510 nan 8.250 nan 0.000 0.444 169 D N 0.673 121.063 120.400 -0.016 0.000 2.338 169 D HA 0.179 4.819 4.640 0.000 0.000 0.255 169 D C -0.934 175.347 176.300 -0.033 0.000 1.237 169 D CA 0.302 54.288 54.000 -0.023 0.000 0.883 169 D CB -0.248 40.538 40.800 -0.022 0.000 1.087 169 D HN 0.229 nan 8.370 nan 0.000 0.485 170 I N 2.623 123.168 120.570 -0.042 0.000 2.786 170 I HA -0.028 4.142 4.170 0.000 0.000 0.277 170 I C -0.861 175.214 176.117 -0.070 0.000 1.589 170 I CA -0.367 60.894 61.300 -0.065 0.000 1.212 170 I CB 1.189 39.155 38.000 -0.057 0.000 1.607 170 I HN 0.158 nan 8.210 nan 0.000 0.409 171 T N 2.870 117.369 114.554 -0.091 0.000 2.888 171 T HA 0.698 5.048 4.350 0.000 0.000 0.284 171 T C -0.224 174.398 174.700 -0.130 0.000 1.017 171 T CA -0.737 61.312 62.100 -0.086 0.000 1.022 171 T CB 1.960 70.787 68.868 -0.068 0.000 1.013 171 T HN 0.422 nan 8.240 nan 0.000 0.465 172 T N 1.953 116.447 114.554 -0.100 0.000 2.824 172 T HA 0.582 4.932 4.350 0.000 0.000 0.282 172 T C -0.560 174.087 174.700 -0.088 0.000 0.993 172 T CA -0.625 61.416 62.100 -0.098 0.000 0.967 172 T CB 1.218 70.084 68.868 -0.004 0.000 0.960 172 T HN 0.408 nan 8.240 nan 0.000 0.441 173 V N 3.956 123.805 119.914 -0.109 0.000 2.407 173 V HA 0.475 4.595 4.120 0.000 0.000 0.291 173 V C -0.571 175.345 176.094 -0.298 0.000 1.018 173 V CA -1.056 61.077 62.300 -0.278 0.000 0.842 173 V CB 1.514 33.088 31.823 -0.415 0.000 0.996 173 V HN 0.744 nan 8.190 nan 0.000 0.426 174 N N 3.864 122.396 118.700 -0.279 0.000 2.424 174 N HA 0.588 5.328 4.740 0.000 0.000 0.271 174 N C -0.860 174.504 175.510 -0.244 0.000 0.985 174 N CA -0.285 52.702 53.050 -0.105 0.000 0.921 174 N CB 1.307 39.794 38.487 0.000 0.000 1.149 174 N HN 0.443 nan 8.380 nan 0.000 0.492 175 F N 2.164 122.160 119.950 0.077 0.000 2.375 175 F HA 0.426 4.953 4.527 0.000 0.000 0.333 175 F C -1.378 174.462 175.800 0.068 0.000 1.104 175 F CA -1.891 56.150 58.000 0.068 0.000 1.149 175 F CB 0.265 39.309 39.000 0.072 0.000 1.190 175 F HN 0.308 nan 8.300 nan 0.000 0.533 176 P HA 0.094 nan 4.420 nan 0.000 0.270 176 P C -2.511 174.888 177.300 0.164 0.000 1.223 176 P CA -0.922 62.257 63.100 0.132 0.000 0.785 176 P CB -0.319 31.440 31.700 0.099 0.000 0.923 177 P HA 0.269 nan 4.420 nan 0.000 0.274 177 P C -1.250 176.154 177.300 0.173 0.000 1.231 177 P CA -0.129 63.052 63.100 0.136 0.000 0.790 177 P CB 0.627 32.319 31.700 -0.013 0.000 0.951 178 A N 3.434 126.392 122.820 0.231 0.000 2.356 178 A HA 0.447 4.767 4.320 0.000 0.000 0.310 178 A C -0.413 177.284 177.584 0.188 0.000 1.075 178 A CA -0.907 51.251 52.037 0.201 0.000 0.746 178 A CB 0.928 20.001 19.000 0.123 0.000 1.221 178 A HN 0.601 nan 8.150 nan 0.000 0.443 179 L N 2.877 124.160 121.223 0.100 0.000 2.433 179 L HA 0.371 4.711 4.340 0.000 0.000 0.275 179 L C 0.895 177.687 176.870 -0.130 0.000 1.128 179 L CA -0.002 54.711 54.840 -0.213 0.000 0.875 179 L CB 0.959 42.907 42.059 -0.185 0.000 1.171 179 L HN 0.975 nan 8.230 nan 0.000 0.463 180 A N 3.916 126.634 122.820 -0.169 0.000 3.176 180 A HA 0.423 4.743 4.320 0.000 0.000 0.182 180 A C 0.208 177.737 177.584 -0.092 0.000 2.036 180 A CA 0.091 52.073 52.037 -0.092 0.000 0.938 180 A CB 0.068 19.020 19.000 -0.081 0.000 1.909 180 A HN 0.702 nan 8.150 nan 0.000 0.760 181 S N -1.951 113.708 115.700 -0.068 0.000 2.461 181 S HA 0.584 5.054 4.470 0.000 0.000 0.322 181 S C 0.317 174.872 174.600 -0.075 0.000 1.063 181 S CA 0.198 58.364 58.200 -0.057 0.000 1.120 181 S CB 0.516 63.701 63.200 -0.026 0.000 0.968 181 S HN 2.188 nan 8.310 nan 0.000 0.467 182 G N 1.384 110.127 108.800 -0.095 0.000 3.382 182 G HA2 0.322 4.283 3.960 0.000 0.000 0.214 182 G HA3 0.322 4.283 3.960 0.000 0.000 0.214 182 G C 0.712 175.527 174.900 -0.143 0.000 1.025 182 G CA 0.112 45.148 45.100 -0.106 0.000 0.869 182 G HN 2.067 nan 8.290 nan 0.000 0.458 183 G N -0.106 108.590 108.800 -0.173 0.000 2.138 183 G HA2 -0.088 3.872 3.960 0.000 0.000 0.193 183 G HA3 -0.088 3.872 3.960 0.000 0.000 0.193 183 G C 0.081 174.825 174.900 -0.261 0.000 0.998 183 G CA 0.602 45.581 45.100 -0.202 0.000 0.668 183 G HN 0.852 nan 8.290 nan 0.000 0.516 184 R N -1.023 119.295 120.500 -0.304 0.000 2.854 184 R HA 0.718 5.058 4.340 0.000 0.000 0.271 184 R C -0.688 175.293 176.300 -0.531 0.000 0.996 184 R CA -0.916 54.976 56.100 -0.346 0.000 0.961 184 R CB 1.165 31.366 30.300 -0.166 0.000 1.182 184 R HN 0.132 nan 8.270 nan 0.000 0.479 185 Y N -0.204 119.885 120.300 -0.353 0.000 2.432 185 Y HA 0.465 5.015 4.550 0.000 0.000 0.322 185 Y C 0.419 176.039 175.900 -0.466 0.000 1.246 185 Y CA -0.249 57.566 58.100 -0.476 0.000 1.268 185 Y CB 2.001 39.973 38.460 -0.813 0.000 1.276 185 Y HN 0.437 nan 8.280 nan 0.000 0.499 186 T N 3.151 117.712 114.554 0.011 0.000 2.956 186 T HA 0.649 4.999 4.350 0.000 0.000 0.312 186 T C -0.861 173.990 174.700 0.251 0.000 1.151 186 T CA -0.939 61.269 62.100 0.180 0.000 1.024 186 T CB 1.461 70.455 68.868 0.210 0.000 1.140 186 T HN 0.640 nan 8.240 nan 0.000 0.473 187 M N 0.240 120.027 119.600 0.311 0.000 2.618 187 M HA 0.887 5.367 4.480 0.000 0.000 0.281 187 M C -1.389 175.052 176.300 0.235 0.000 1.267 187 M CA -0.692 54.767 55.300 0.264 0.000 0.845 187 M CB 2.450 35.208 32.600 0.263 0.000 1.732 187 M HN 0.550 nan 8.290 nan 0.000 0.461 188 S N 1.048 116.908 115.700 0.265 0.000 2.627 188 S HA 0.810 5.280 4.470 0.000 0.000 0.283 188 S C -1.336 173.528 174.600 0.441 0.000 1.127 188 S CA -0.850 57.517 58.200 0.278 0.000 0.863 188 S CB 1.709 65.001 63.200 0.154 0.000 1.121 188 S HN 0.887 nan 8.310 nan 0.000 0.479 189 N N 1.077 120.032 118.700 0.424 0.000 2.542 189 N HA 0.263 5.003 4.740 0.000 0.000 0.288 189 N C -1.573 174.218 175.510 0.468 0.000 1.115 189 N CA -0.345 52.972 53.050 0.445 0.000 0.924 189 N CB 1.480 40.205 38.487 0.397 0.000 1.526 189 N HN 0.835 nan 8.380 nan 0.000 0.515 190 Q N 1.936 121.927 119.800 0.319 0.000 2.345 190 Q HA 0.749 5.089 4.340 0.000 0.000 0.268 190 Q C -1.448 174.432 176.000 -0.200 0.000 1.054 190 Q CA -1.116 54.748 55.803 0.102 0.000 0.835 190 Q CB 2.721 31.550 28.738 0.152 0.000 1.339 190 Q HN 0.485 nan 8.270 nan 0.000 0.447 191 L N 1.488 122.413 121.223 -0.496 0.000 2.406 191 L HA 0.613 4.953 4.340 0.000 0.000 0.272 191 L C -1.208 175.432 176.870 -0.383 0.000 0.980 191 L CA 0.006 54.443 54.840 -0.671 0.000 0.831 191 L CB 2.449 43.620 42.059 -1.481 0.000 1.253 191 L HN 0.910 nan 8.230 nan 0.000 0.406 192 T N 5.967 120.375 114.554 -0.243 0.000 2.829 192 T HA 0.795 5.145 4.350 0.000 0.000 0.280 192 T C -0.945 173.679 174.700 -0.126 0.000 0.999 192 T CA -0.451 61.562 62.100 -0.146 0.000 0.983 192 T CB 1.035 69.850 68.868 -0.088 0.000 0.968 192 T HN 0.913 nan 8.240 nan 0.000 0.446 193 L N 1.892 123.058 121.223 -0.095 0.000 2.653 193 L HA 0.741 5.081 4.340 0.000 0.000 0.257 193 L C -3.173 173.669 176.870 -0.047 0.000 0.969 193 L CA -2.475 52.322 54.840 -0.072 0.000 0.869 193 L CB 1.647 43.651 42.059 -0.091 0.000 1.439 193 L HN 0.341 nan 8.230 nan 0.000 0.414 194 P HA -0.042 nan 4.420 nan 0.000 0.257 194 P C 0.592 177.880 177.300 -0.020 0.000 1.162 194 P CA 0.884 63.971 63.100 -0.023 0.000 0.762 194 P CB 0.941 32.631 31.700 -0.017 0.000 0.753 195 A N 4.266 127.076 122.820 -0.017 0.000 2.139 195 A HA -0.161 4.159 4.320 0.000 0.000 0.221 195 A C 1.807 179.387 177.584 -0.007 0.000 1.159 195 A CA 1.720 53.750 52.037 -0.012 0.000 0.662 195 A CB -0.974 18.020 19.000 -0.010 0.000 0.796 195 A HN 0.496 nan 8.150 nan 0.000 0.463 196 V N -1.013 118.897 119.914 -0.006 0.000 3.633 196 V HA 0.164 4.285 4.120 0.000 0.000 0.283 196 V C 1.262 177.355 176.094 -0.001 0.000 1.305 196 V CA 1.302 63.601 62.300 -0.002 0.000 1.153 196 V CB -0.149 31.673 31.823 -0.002 0.000 0.950 196 V HN 0.596 nan 8.190 nan 0.000 0.432 197 E N -0.925 119.272 120.200 -0.004 0.000 2.526 197 E HA 0.272 4.622 4.350 0.000 0.000 0.208 197 E C 0.329 176.929 176.600 0.000 0.000 0.997 197 E CA 0.315 56.714 56.400 -0.002 0.000 0.961 197 E CB 0.584 30.278 29.700 -0.009 0.000 1.030 197 E HN 0.482 nan 8.360 nan 0.000 0.483 198 c N 1.291 119.890 118.600 -0.000 0.000 2.971 198 c HA 0.272 4.842 4.570 0.000 0.000 0.239 198 c C -2.128 171.966 174.090 0.006 0.000 1.647 198 c CA -1.311 55.021 56.329 0.005 0.000 1.088 198 c CB -0.297 42.209 42.510 -0.006 0.000 1.982 198 c HN 0.308 nan 8.230 nan 0.000 0.643 199 P HA 0.028 nan 4.420 nan 0.000 0.214 199 P C -0.028 177.280 177.300 0.012 0.000 1.206 199 P CA 1.215 64.320 63.100 0.008 0.000 0.715 199 P CB 0.688 32.394 31.700 0.009 0.000 0.633 200 E N -3.040 117.168 120.200 0.014 0.000 2.369 200 E HA 0.478 4.829 4.350 0.000 0.000 0.270 200 E C 0.093 176.704 176.600 0.018 0.000 0.909 200 E CA -0.283 56.127 56.400 0.016 0.000 0.775 200 E CB 1.009 30.716 29.700 0.012 0.000 1.270 200 E HN 0.588 nan 8.360 nan 0.000 0.445 201 G N 1.779 110.592 108.800 0.020 0.000 2.309 201 G HA2 -0.315 3.645 3.960 0.000 0.000 0.286 201 G HA3 -0.315 3.645 3.960 0.000 0.000 0.286 201 G C 0.522 175.436 174.900 0.024 0.000 1.002 201 G CA 1.074 46.187 45.100 0.021 0.000 0.786 201 G HN 0.427 nan 8.290 nan 0.000 0.511 202 E N -0.221 119.996 120.200 0.028 0.000 2.611 202 E HA 0.477 4.827 4.350 0.000 0.000 0.284 202 E C 1.209 177.835 176.600 0.044 0.000 0.800 202 E CA 1.216 57.635 56.400 0.033 0.000 1.264 202 E CB 0.038 29.757 29.700 0.031 0.000 1.735 202 E HN 1.502 nan 8.360 nan 0.000 0.526 203 S N -1.272 114.462 115.700 0.056 0.000 2.844 203 S HA -0.048 4.422 4.470 0.000 0.000 0.836 203 S C -1.075 173.586 174.600 0.101 0.000 0.864 203 S CA -0.142 58.106 58.200 0.079 0.000 1.478 203 S CB -0.919 62.321 63.200 0.066 0.000 1.064 203 S HN 0.107 nan 8.310 nan 0.000 0.227 204 V N 2.648 122.657 119.914 0.157 0.000 2.709 204 V HA 0.703 4.823 4.120 0.000 0.000 0.308 204 V C 0.228 176.460 176.094 0.229 0.000 1.062 204 V CA -0.650 61.781 62.300 0.219 0.000 0.901 204 V CB 1.846 33.850 31.823 0.302 0.000 1.003 204 V HN 1.086 nan 8.190 nan 0.000 0.425 205 K N 3.412 123.889 120.400 0.128 0.000 2.234 205 K HA 0.532 4.852 4.320 0.000 0.000 0.282 205 K C -0.240 176.234 176.600 -0.209 0.000 1.039 205 K CA -0.396 55.876 56.287 -0.025 0.000 0.928 205 K CB 0.948 33.428 32.500 -0.033 0.000 1.039 205 K HN 1.004 nan 8.250 nan 0.000 0.470 206 c N 2.000 120.266 118.600 -0.556 0.000 2.329 206 c HA 0.651 5.221 4.570 0.000 0.000 0.329 206 c C -0.468 173.285 174.090 -0.561 0.000 1.275 206 c CA -0.652 55.010 56.329 -1.111 0.000 1.726 206 c CB 0.475 41.827 42.510 -1.931 0.000 2.291 206 c HN 0.672 nan 8.230 nan 0.000 0.514 207 S N 3.104 118.529 115.700 -0.458 0.000 2.498 207 S HA 0.637 5.107 4.470 0.000 0.000 0.317 207 S C -0.279 174.186 174.600 -0.226 0.000 1.090 207 S CA -0.479 57.565 58.200 -0.259 0.000 1.089 207 S CB 1.371 64.472 63.200 -0.165 0.000 0.997 207 S HN 0.819 nan 8.310 nan 0.000 0.470 208 V N 3.552 123.352 119.914 -0.190 0.000 2.472 208 V HA 0.543 4.663 4.120 0.000 0.000 0.290 208 V C 0.031 176.062 176.094 -0.105 0.000 1.037 208 V CA -0.724 61.481 62.300 -0.159 0.000 0.908 208 V CB 1.412 33.115 31.823 -0.199 0.000 0.985 208 V HN 0.860 nan 8.190 nan 0.000 0.454 209 Q N 3.399 123.156 119.800 -0.073 0.000 2.309 209 Q HA 0.370 4.710 4.340 0.000 0.000 0.270 209 Q C -1.712 174.298 176.000 0.017 0.000 1.023 209 Q CA -0.664 55.122 55.803 -0.028 0.000 0.758 209 Q CB 1.612 30.334 28.738 -0.026 0.000 1.247 209 Q HN 0.934 nan 8.270 nan 0.000 0.455 210 H N 4.378 123.383 119.070 -0.108 0.000 2.511 210 H HA 0.273 4.829 4.556 0.000 0.000 0.328 210 H C -0.213 175.070 175.328 -0.074 0.000 1.044 210 H CA 0.382 56.358 56.048 -0.119 0.000 1.212 210 H CB 0.700 30.360 29.762 -0.170 0.000 1.428 210 H HN 0.855 nan 8.280 nan 0.000 0.483 211 D N 1.648 121.968 120.400 -0.134 0.000 3.750 211 D HA -0.330 4.310 4.640 0.000 0.000 0.149 211 D C 1.408 177.633 176.300 -0.125 0.000 0.867 211 D CA 2.909 56.790 54.000 -0.198 0.000 1.010 211 D CB -1.187 39.388 40.800 -0.375 0.000 0.462 211 D HN 0.588 nan 8.370 nan 0.000 0.436 212 S N 0.074 115.686 115.700 -0.147 0.000 2.527 212 S HA 0.018 4.488 4.470 0.000 0.000 0.222 212 S C 0.747 175.305 174.600 -0.070 0.000 0.985 212 S CA 0.291 58.435 58.200 -0.093 0.000 0.921 212 S CB -0.022 63.118 63.200 -0.099 0.000 0.772 212 S HN 0.380 nan 8.310 nan 0.000 0.529 213 N N 2.432 121.089 118.700 -0.072 0.000 2.478 213 N HA 0.542 5.282 4.740 0.000 0.000 0.275 213 N C -2.954 172.541 175.510 -0.024 0.000 1.221 213 N CA -1.830 51.197 53.050 -0.040 0.000 0.979 213 N CB -0.693 37.777 38.487 -0.028 0.000 1.202 213 N HN 0.066 nan 8.380 nan 0.000 0.564 214 P HA 0.049 nan 4.420 nan 0.000 0.268 214 P C 0.006 177.292 177.300 -0.023 0.000 1.208 214 P CA -0.232 62.857 63.100 -0.019 0.000 0.777 214 P CB 0.455 32.145 31.700 -0.017 0.000 0.875 215 V N 2.467 122.364 119.914 -0.030 0.000 2.999 215 V HA -0.020 4.100 4.120 0.000 0.000 0.307 215 V C 0.569 176.633 176.094 -0.051 0.000 1.084 215 V CA 0.693 62.967 62.300 -0.044 0.000 1.155 215 V CB 0.182 31.980 31.823 -0.043 0.000 0.975 215 V HN 0.517 nan 8.190 nan 0.000 0.490 216 Q N 2.710 122.467 119.800 -0.071 0.000 2.331 216 Q HA 0.544 4.884 4.340 0.000 0.000 0.272 216 Q C -1.161 174.775 176.000 -0.106 0.000 1.062 216 Q CA -0.622 55.135 55.803 -0.078 0.000 0.806 216 Q CB 2.612 31.298 28.738 -0.087 0.000 1.312 216 Q HN 0.903 nan 8.270 nan 0.000 0.431 217 E N 2.473 122.615 120.200 -0.096 0.000 2.383 217 E HA 0.717 5.067 4.350 0.000 0.000 0.275 217 E C -1.656 174.884 176.600 -0.101 0.000 0.918 217 E CA -0.952 55.377 56.400 -0.119 0.000 0.764 217 E CB 2.245 31.885 29.700 -0.101 0.000 1.252 217 E HN 0.314 nan 8.360 nan 0.000 0.449 218 L N 0.862 122.010 121.223 -0.125 0.000 2.371 218 L HA 0.506 4.846 4.340 0.000 0.000 0.262 218 L C -1.649 175.174 176.870 -0.078 0.000 1.006 218 L CA -0.445 54.345 54.840 -0.083 0.000 0.818 218 L CB 2.277 44.286 42.059 -0.084 0.000 1.354 218 L HN 0.580 nan 8.230 nan 0.000 0.415 219 D N 2.770 123.159 120.400 -0.018 0.000 2.381 219 D HA 0.421 5.062 4.640 0.000 0.000 0.235 219 D C -1.029 175.309 176.300 0.063 0.000 1.068 219 D CA -0.048 53.967 54.000 0.024 0.000 0.832 219 D CB 2.204 43.021 40.800 0.029 0.000 1.101 219 D HN 0.218 nan 8.370 nan 0.000 0.515 220 V N 2.898 122.883 119.914 0.118 0.000 2.435 220 V HA 0.258 4.378 4.120 0.000 0.000 0.290 220 V C 0.320 176.492 176.094 0.132 0.000 1.030 220 V CA -0.992 61.399 62.300 0.151 0.000 0.881 220 V CB 1.501 33.474 31.823 0.250 0.000 0.983 220 V HN 0.345 nan 8.190 nan 0.000 0.445 221 N N 2.116 120.872 118.700 0.094 0.000 2.530 221 N HA 0.319 5.059 4.740 0.000 0.000 0.273 221 N C 0.150 175.699 175.510 0.066 0.000 1.173 221 N CA -0.350 52.742 53.050 0.070 0.000 0.967 221 N CB 0.578 39.095 38.487 0.050 0.000 1.109 221 N HN 0.730 nan 8.380 nan 0.000 0.453 222 c N 0.000 118.632 118.600 0.053 0.000 2.653 222 c HA 0.000 4.570 4.570 0.000 0.000 0.325 222 c CA 0.000 56.350 56.329 0.035 0.000 1.963 222 c CB 0.000 42.525 42.510 0.025 0.000 2.134 222 c HN 0.000 nan 8.230 nan 0.000 0.568