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 1xgq_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.035 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.144 0.000 1.064 2 V N 2.482 122.405 119.914 0.014 0.000 2.350 2 V HA 0.418 4.538 4.120 0.000 0.000 0.276 2 V C -0.568 175.579 176.094 0.088 0.000 1.028 2 V CA -0.510 61.859 62.300 0.115 0.000 0.860 2 V CB 0.113 31.992 31.823 0.094 0.000 0.990 2 V HN 0.554 nan 8.190 nan 0.000 0.453 3 F N 2.465 122.463 119.950 0.080 0.000 2.406 3 F HA 0.584 5.111 4.527 -0.000 0.000 0.327 3 F C 1.291 177.087 175.800 -0.006 0.000 1.153 3 F CA 0.403 58.409 58.000 0.011 0.000 1.218 3 F CB 0.744 39.712 39.000 -0.053 0.000 1.215 3 F HN 0.551 nan 8.300 nan 0.000 0.570 4 G N 1.132 110.002 108.800 0.117 0.000 2.476 4 G HA2 0.251 4.211 3.960 0.000 0.000 0.286 4 G HA3 0.251 4.211 3.960 0.000 0.000 0.286 4 G C 0.719 175.501 174.900 -0.196 0.000 1.177 4 G CA -0.586 44.526 45.100 0.018 0.000 0.870 4 G HN 0.754 nan 8.290 nan 0.000 0.528 5 R N 0.113 120.427 120.500 -0.309 0.000 2.082 5 R HA -0.141 4.199 4.340 0.000 0.000 0.234 5 R C 2.429 178.540 176.300 -0.316 0.000 1.136 5 R CA 2.248 57.981 56.100 -0.611 0.000 0.935 5 R CB -0.760 29.437 30.300 -0.172 0.000 0.842 5 R HN 0.547 nan 8.270 nan 0.000 0.430 6 c N 0.810 119.337 118.600 -0.122 0.000 2.413 6 c HA -0.077 4.493 4.570 0.000 0.000 0.277 6 c C 2.598 176.664 174.090 -0.040 0.000 1.265 6 c CA 1.041 57.336 56.329 -0.056 0.000 1.752 6 c CB -0.940 41.560 42.510 -0.017 0.000 1.998 6 c HN 0.674 nan 8.230 nan 0.000 0.489 7 E N 0.525 120.718 120.200 -0.012 0.000 2.058 7 E HA -0.250 4.100 4.350 0.000 0.000 0.194 7 E C 2.045 178.713 176.600 0.113 0.000 0.997 7 E CA 1.227 57.676 56.400 0.083 0.000 0.801 7 E CB -0.216 29.564 29.700 0.133 0.000 0.746 7 E HN 0.512 nan 8.360 nan 0.000 0.450 8 L N 0.838 122.051 121.223 -0.017 0.000 2.093 8 L HA -0.042 4.298 4.340 0.000 0.000 0.208 8 L C 2.261 178.986 176.870 -0.241 0.000 1.085 8 L CA 2.058 56.701 54.840 -0.328 0.000 0.755 8 L CB -0.726 40.993 42.059 -0.566 0.000 0.904 8 L HN 0.192 nan 8.230 nan 0.000 0.435 9 A N -0.284 122.439 122.820 -0.161 0.000 1.883 9 A HA -0.161 4.159 4.320 0.000 0.000 0.217 9 A C 2.477 180.036 177.584 -0.042 0.000 1.186 9 A CA 2.064 54.055 52.037 -0.077 0.000 0.624 9 A CB -1.271 17.713 19.000 -0.026 0.000 0.822 9 A HN 0.571 nan 8.150 nan 0.000 0.444 10 A N -0.237 122.571 122.820 -0.019 0.000 1.902 10 A HA 0.131 4.451 4.320 0.000 0.000 0.217 10 A C 2.531 180.125 177.584 0.017 0.000 1.181 10 A CA 2.293 54.335 52.037 0.009 0.000 0.623 10 A CB -1.089 17.926 19.000 0.026 0.000 0.818 10 A HN 1.118 nan 8.150 nan 0.000 0.443 11 A N -0.547 122.280 122.820 0.012 0.000 1.877 11 A HA -0.146 4.174 4.320 0.000 0.000 0.216 11 A C 2.272 179.864 177.584 0.013 0.000 1.186 11 A CA 1.886 53.947 52.037 0.041 0.000 0.620 11 A CB -0.563 18.424 19.000 -0.022 0.000 0.822 11 A HN 0.536 nan 8.150 nan 0.000 0.443 12 M N -1.054 118.474 119.600 -0.119 0.000 2.213 12 M HA -0.144 4.336 4.480 0.000 0.000 0.263 12 M C 2.251 178.504 176.300 -0.079 0.000 1.062 12 M CA 1.921 57.128 55.300 -0.155 0.000 1.105 12 M CB -0.275 32.210 32.600 -0.192 0.000 1.385 12 M HN 0.478 nan 8.290 nan 0.000 0.417 13 K N 0.401 120.782 120.400 -0.031 0.000 2.097 13 K HA -0.144 4.176 4.320 0.000 0.000 0.205 13 K C 2.150 178.745 176.600 -0.008 0.000 1.050 13 K CA 1.150 57.430 56.287 -0.011 0.000 0.938 13 K CB -0.002 32.503 32.500 0.009 0.000 0.718 13 K HN 0.150 nan 8.250 nan 0.000 0.442 14 R N -0.321 120.189 120.500 0.015 0.000 2.081 14 R HA -0.126 4.214 4.340 0.000 0.000 0.235 14 R C 1.091 177.337 176.300 -0.090 0.000 1.131 14 R CA 1.664 57.754 56.100 -0.017 0.000 0.960 14 R CB -0.152 30.158 30.300 0.017 0.000 0.856 14 R HN 0.335 nan 8.270 nan 0.000 0.436 15 H N -1.079 117.924 119.070 -0.112 0.000 2.566 15 H HA 0.180 4.736 4.556 -0.000 0.000 0.280 15 H C 0.667 175.883 175.328 -0.186 0.000 1.042 15 H CA 0.697 56.656 56.048 -0.148 0.000 1.168 15 H CB 0.240 29.889 29.762 -0.189 0.000 1.340 15 H HN 0.527 nan 8.280 nan 0.000 0.597 16 G N 0.661 109.419 108.800 -0.070 0.000 2.273 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 16 G C 0.844 175.670 174.900 -0.124 0.000 1.047 16 G CA 0.538 45.598 45.100 -0.066 0.000 0.869 16 G HN 0.511 nan 8.290 nan 0.000 0.502 17 L N -0.715 120.363 121.223 -0.241 0.000 2.529 17 L HA 0.181 4.521 4.340 0.000 0.000 0.223 17 L C 1.245 178.047 176.870 -0.113 0.000 1.113 17 L CA 0.156 54.708 54.840 -0.481 0.000 0.861 17 L CB 0.181 41.665 42.059 -0.958 0.000 1.012 17 L HN 0.244 nan 8.230 nan 0.000 0.461 18 D N 0.905 121.320 120.400 0.025 0.000 2.344 18 D HA 0.009 4.649 4.640 0.000 0.000 0.253 18 D C 0.619 177.027 176.300 0.179 0.000 1.255 18 D CA 0.343 54.432 54.000 0.147 0.000 0.894 18 D CB 0.145 41.005 40.800 0.100 0.000 1.067 18 D HN 0.098 nan 8.370 nan 0.000 0.492 19 N N 2.909 121.768 118.700 0.264 0.000 2.952 19 N HA -0.271 4.469 4.740 0.000 0.000 0.245 19 N C -1.177 174.464 175.510 0.217 0.000 1.029 19 N CA 0.269 53.443 53.050 0.207 0.000 0.870 19 N CB -2.117 36.439 38.487 0.116 0.000 1.121 19 N HN 0.458 nan 8.380 nan 0.000 0.559 20 Y N 2.443 122.861 120.300 0.196 0.000 2.544 20 Y HA 0.236 4.786 4.550 -0.000 0.000 0.330 20 Y C 0.822 176.881 175.900 0.264 0.000 1.136 20 Y CA 0.252 58.448 58.100 0.161 0.000 1.417 20 Y CB 0.423 38.924 38.460 0.069 0.000 1.229 20 Y HN 0.144 nan 8.280 nan 0.000 0.532 21 R N 4.364 124.667 120.500 -0.329 0.000 3.387 21 R HA -0.232 4.108 4.340 0.000 0.000 0.254 21 R C 1.123 177.375 176.300 -0.081 0.000 1.006 21 R CA 1.024 57.011 56.100 -0.188 0.000 0.677 21 R CB -2.193 28.022 30.300 -0.142 0.000 1.063 21 R HN 1.399 nan 8.270 nan 0.000 0.453 22 G N -1.908 106.853 108.800 -0.065 0.000 2.225 22 G HA2 -0.382 3.578 3.960 0.000 0.000 0.254 22 G HA3 -0.382 3.578 3.960 0.000 0.000 0.254 22 G C -0.147 174.663 174.900 -0.151 0.000 0.988 22 G CA 0.385 45.397 45.100 -0.147 0.000 0.625 22 G HN 0.377 nan 8.290 nan 0.000 0.527 23 Y N 2.929 123.335 120.300 0.176 0.000 2.452 23 Y HA 0.503 5.053 4.550 -0.000 0.000 0.348 23 Y C 1.350 177.420 175.900 0.283 0.000 0.985 23 Y CA -0.277 57.929 58.100 0.176 0.000 1.214 23 Y CB 0.873 39.389 38.460 0.093 0.000 1.136 23 Y HN 0.379 nan 8.280 nan 0.000 0.523 24 S N 2.622 118.511 115.700 0.314 0.000 2.584 24 S HA 0.000 4.470 4.470 0.000 0.000 0.270 24 S C 1.225 176.041 174.600 0.359 0.000 1.346 24 S CA -0.814 57.554 58.200 0.280 0.000 1.018 24 S CB 0.808 64.125 63.200 0.195 0.000 0.899 24 S HN 0.751 nan 8.310 nan 0.000 0.542 25 L N 3.076 124.488 121.223 0.315 0.000 2.021 25 L HA -0.026 4.314 4.340 0.000 0.000 0.215 25 L C 2.507 179.556 176.870 0.298 0.000 1.074 25 L CA 2.630 57.665 54.840 0.324 0.000 0.760 25 L CB -1.629 40.540 42.059 0.184 0.000 0.889 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -0.669 108.278 108.800 0.244 0.000 2.556 26 G HA2 -0.411 3.549 3.960 0.000 0.000 0.220 26 G HA3 -0.411 3.549 3.960 0.000 0.000 0.220 26 G C 1.497 176.502 174.900 0.175 0.000 1.156 26 G CA 1.126 46.382 45.100 0.259 0.000 0.766 26 G HN 0.535 nan 8.290 nan 0.000 0.583 27 N N 0.509 119.287 118.700 0.130 0.000 2.061 27 N HA -0.154 4.586 4.740 0.000 0.000 0.193 27 N C 1.983 177.343 175.510 -0.249 0.000 1.030 27 N CA 1.682 54.731 53.050 -0.001 0.000 0.856 27 N CB -0.426 37.977 38.487 -0.140 0.000 1.023 27 N HN 0.661 nan 8.380 nan 0.000 0.424 28 W N 1.016 122.247 121.300 -0.116 0.000 2.418 28 W HA 0.023 4.683 4.660 -0.000 0.000 0.292 28 W C 2.368 178.749 176.519 -0.230 0.000 1.213 28 W CA -0.065 57.122 57.345 -0.263 0.000 1.283 28 W CB -0.802 28.506 29.460 -0.253 0.000 1.119 28 W HN -0.190 nan 8.180 nan 0.000 0.542 29 V N -0.155 119.793 119.914 0.056 0.000 2.307 29 V HA -0.339 3.781 4.120 0.000 0.000 0.245 29 V C 2.251 178.198 176.094 -0.244 0.000 1.045 29 V CA 1.836 64.130 62.300 -0.011 0.000 1.024 29 V CB -1.303 30.575 31.823 0.091 0.000 0.651 29 V HN 0.428 nan 8.190 nan 0.000 0.449 30 c N 0.451 118.712 118.600 -0.565 0.000 2.413 30 c HA -0.146 4.424 4.570 0.000 0.000 0.276 30 c C 3.081 176.898 174.090 -0.456 0.000 1.248 30 c CA 0.978 56.612 56.329 -1.158 0.000 1.742 30 c CB -1.251 40.727 42.510 -0.888 0.000 2.017 30 c HN 0.587 nan 8.230 nan 0.000 0.481 31 A N 0.422 123.112 122.820 -0.216 0.000 1.877 31 A HA 0.090 4.410 4.320 0.000 0.000 0.216 31 A C 2.517 179.985 177.584 -0.194 0.000 1.186 31 A CA 2.367 54.313 52.037 -0.152 0.000 0.620 31 A CB -1.291 17.483 19.000 -0.376 0.000 0.822 31 A HN 0.883 nan 8.150 nan 0.000 0.443 32 A N 0.384 123.089 122.820 -0.191 0.000 1.908 32 A HA -0.192 4.128 4.320 0.000 0.000 0.218 32 A C 2.053 179.478 177.584 -0.265 0.000 1.181 32 A CA 2.584 54.549 52.037 -0.121 0.000 0.627 32 A CB -0.485 18.542 19.000 0.045 0.000 0.818 32 A HN 0.588 nan 8.150 nan 0.000 0.445 33 K N -0.439 119.692 120.400 -0.448 0.000 2.020 33 K HA -0.155 4.165 4.320 0.000 0.000 0.212 33 K C 1.367 177.510 176.600 -0.762 0.000 1.050 33 K CA 2.228 57.894 56.287 -1.035 0.000 0.929 33 K CB -0.853 30.976 32.500 -1.118 0.000 0.714 33 K HN 0.336 nan 8.250 nan 0.000 0.443 34 F N 1.360 121.098 119.950 -0.354 0.000 2.325 34 F HA 0.061 4.588 4.527 0.000 0.000 0.299 34 F C 2.192 177.903 175.800 -0.148 0.000 1.090 34 F CA 0.947 58.824 58.000 -0.205 0.000 1.392 34 F CB -0.057 38.854 39.000 -0.148 0.000 1.053 34 F HN 0.127 nan 8.300 nan 0.000 0.521 35 E N -0.520 119.679 120.200 -0.002 0.000 2.112 35 E HA -0.056 4.294 4.350 0.000 0.000 0.190 35 E C 1.738 178.319 176.600 -0.032 0.000 0.979 35 E CA 1.549 57.956 56.400 0.011 0.000 0.814 35 E CB -0.196 29.511 29.700 0.011 0.000 0.762 35 E HN 0.420 nan 8.360 nan 0.000 0.460 36 S N -1.006 114.629 115.700 -0.109 0.000 2.904 36 S HA 0.100 4.570 4.470 0.000 0.000 0.260 36 S C 0.174 174.671 174.600 -0.173 0.000 1.000 36 S CA -0.429 57.714 58.200 -0.094 0.000 1.274 36 S CB 0.045 63.226 63.200 -0.031 0.000 1.196 36 S HN 0.056 nan 8.310 nan 0.000 0.678 37 N N 1.643 120.113 118.700 -0.382 0.000 2.740 37 N HA -0.185 4.555 4.740 0.000 0.000 0.248 37 N C -0.716 174.529 175.510 -0.441 0.000 1.062 37 N CA 1.095 53.788 53.050 -0.596 0.000 0.704 37 N CB -1.861 36.453 38.487 -0.289 0.000 0.968 37 N HN 0.661 nan 8.380 nan 0.000 0.547 38 F N -3.035 116.895 119.950 -0.033 0.000 3.057 38 F HA -0.245 4.282 4.527 0.000 0.000 0.287 38 F C 0.727 176.587 175.800 0.100 0.000 0.834 38 F CA 0.459 58.467 58.000 0.013 0.000 1.147 38 F CB -2.280 36.758 39.000 0.063 0.000 1.245 38 F HN 0.257 nan 8.300 nan 0.000 0.509 39 N N 0.893 119.690 118.700 0.161 0.000 2.439 39 N HA 0.319 5.059 4.740 0.000 0.000 0.249 39 N C 1.138 176.728 175.510 0.132 0.000 1.003 39 N CA 0.452 53.588 53.050 0.144 0.000 0.942 39 N CB 1.183 39.710 38.487 0.067 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.886 115.548 114.554 0.180 0.000 2.915 40 T HA -0.127 4.223 4.350 0.000 0.000 0.269 40 T C 1.022 175.786 174.700 0.107 0.000 1.071 40 T CA 1.226 63.415 62.100 0.149 0.000 1.132 40 T CB -0.107 68.875 68.868 0.190 0.000 0.878 40 T HN 0.582 nan 8.240 nan 0.000 0.479 41 Q N 0.686 120.539 119.800 0.087 0.000 2.360 41 Q HA 0.486 4.826 4.340 0.000 0.000 0.202 41 Q C 0.726 176.750 176.000 0.040 0.000 0.915 41 Q CA -0.281 55.562 55.803 0.067 0.000 0.943 41 Q CB 0.212 28.980 28.738 0.051 0.000 1.064 41 Q HN 0.705 nan 8.270 nan 0.000 0.511 42 A N 1.504 124.346 122.820 0.037 0.000 2.520 42 A HA 0.264 4.584 4.320 0.000 0.000 0.245 42 A C 0.414 177.980 177.584 -0.030 0.000 1.072 42 A CA 0.307 52.346 52.037 0.004 0.000 0.761 42 A CB 0.093 19.098 19.000 0.007 0.000 1.004 42 A HN 0.244 nan 8.150 nan 0.000 0.499 43 T N -0.232 114.272 114.554 -0.083 0.000 2.901 43 T HA 0.673 5.023 4.350 0.000 0.000 0.293 43 T C -0.829 173.785 174.700 -0.143 0.000 1.084 43 T CA -0.888 61.096 62.100 -0.193 0.000 1.008 43 T CB 1.671 70.359 68.868 -0.300 0.000 1.170 43 T HN 0.808 nan 8.240 nan 0.000 0.509 44 N N -0.025 118.574 118.700 -0.169 0.000 2.503 44 N HA 0.317 5.057 4.740 0.000 0.000 0.287 44 N C -1.247 174.204 175.510 -0.099 0.000 1.096 44 N CA -0.562 52.430 53.050 -0.097 0.000 0.936 44 N CB 2.022 40.480 38.487 -0.048 0.000 1.570 44 N HN 0.737 nan 8.380 nan 0.000 0.504 45 R N 2.541 122.995 120.500 -0.077 0.000 2.410 45 R HA 0.426 4.766 4.340 0.000 0.000 0.288 45 R C -0.496 175.783 176.300 -0.034 0.000 1.051 45 R CA -0.427 55.639 56.100 -0.056 0.000 1.021 45 R CB 0.451 30.724 30.300 -0.046 0.000 1.032 45 R HN 0.645 nan 8.270 nan 0.000 0.481 46 N N 0.655 119.340 118.700 -0.025 0.000 2.518 46 N HA 0.154 4.894 4.740 0.000 0.000 0.284 46 N C 0.415 175.912 175.510 -0.021 0.000 1.230 46 N CA -0.536 52.499 53.050 -0.024 0.000 0.941 46 N CB 1.330 39.800 38.487 -0.028 0.000 1.219 46 N HN 0.444 nan 8.380 nan 0.000 0.560 47 T N -0.145 114.395 114.554 -0.023 0.000 2.833 47 T HA -0.115 4.235 4.350 0.000 0.000 0.269 47 T C 0.540 175.229 174.700 -0.018 0.000 1.054 47 T CA 1.287 63.375 62.100 -0.020 0.000 1.135 47 T CB -0.340 68.516 68.868 -0.021 0.000 0.869 47 T HN 0.659 nan 8.240 nan 0.000 0.466 48 D N 0.101 120.487 120.400 -0.023 0.000 2.478 48 D HA 0.306 4.946 4.640 0.000 0.000 0.274 48 D C 1.241 177.537 176.300 -0.007 0.000 1.234 48 D CA -0.566 53.423 54.000 -0.018 0.000 1.069 48 D CB -0.083 40.698 40.800 -0.032 0.000 1.113 48 D HN 0.071 nan 8.370 nan 0.000 0.571 49 G N -1.215 107.586 108.800 0.002 0.000 3.332 49 G HA2 0.232 4.192 3.960 0.000 0.000 0.242 49 G HA3 0.232 4.192 3.960 0.000 0.000 0.242 49 G C 0.284 175.204 174.900 0.033 0.000 1.276 49 G CA 0.185 45.295 45.100 0.017 0.000 0.988 49 G HN 0.575 nan 8.290 nan 0.000 0.517 50 S N -0.821 114.893 115.700 0.024 0.000 2.593 50 S HA 0.795 5.265 4.470 0.000 0.000 0.297 50 S C -0.384 174.251 174.600 0.057 0.000 1.112 50 S CA -0.508 57.723 58.200 0.052 0.000 1.043 50 S CB 2.499 65.706 63.200 0.011 0.000 1.054 50 S HN -0.050 nan 8.310 nan 0.000 0.516 51 T N 1.968 116.600 114.554 0.130 0.000 2.900 51 T HA 0.469 4.819 4.350 0.000 0.000 0.295 51 T C -1.691 173.077 174.700 0.114 0.000 1.044 51 T CA -0.758 61.360 62.100 0.030 0.000 0.995 51 T CB 1.445 70.222 68.868 -0.152 0.000 1.072 51 T HN 0.668 nan 8.240 nan 0.000 0.473 52 D N 1.714 122.111 120.400 -0.005 0.000 2.249 52 D HA 0.400 5.040 4.640 0.000 0.000 0.246 52 D C -0.834 175.479 176.300 0.021 0.000 1.114 52 D CA 0.059 54.122 54.000 0.104 0.000 0.854 52 D CB 0.851 41.691 40.800 0.067 0.000 1.132 52 D HN 0.364 nan 8.370 nan 0.000 0.461 53 Y N 0.374 120.719 120.300 0.075 0.000 2.468 53 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 53 Y C 1.195 177.133 175.900 0.064 0.000 1.021 53 Y CA -0.495 57.644 58.100 0.065 0.000 1.079 53 Y CB 1.988 40.487 38.460 0.066 0.000 1.226 53 Y HN 0.633 nan 8.280 nan 0.000 0.460 54 G N 1.459 110.382 108.800 0.205 0.000 2.760 54 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 54 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 54 G C 0.537 175.487 174.900 0.083 0.000 1.359 54 G CA -0.130 45.050 45.100 0.133 0.000 0.861 54 G HN 0.883 nan 8.290 nan 0.000 0.541 55 I N -0.399 120.202 120.570 0.052 0.000 2.567 55 I HA 0.054 4.224 4.170 0.000 0.000 0.257 55 I C 1.769 177.878 176.117 -0.013 0.000 1.184 55 I CA 1.279 62.589 61.300 0.017 0.000 1.451 55 I CB -0.135 37.847 38.000 -0.029 0.000 1.089 55 I HN 0.360 nan 8.210 nan 0.000 0.441 56 L N 0.616 121.847 121.223 0.014 0.000 3.066 56 L HA 0.203 4.543 4.340 0.000 0.000 0.265 56 L C -0.086 176.908 176.870 0.206 0.000 1.232 56 L CA -0.271 54.578 54.840 0.016 0.000 1.031 56 L CB 0.234 42.260 42.059 -0.056 0.000 1.379 56 L HN 0.155 nan 8.230 nan 0.000 0.563 57 Q N 1.537 121.432 119.800 0.158 0.000 2.417 57 Q HA -0.187 4.153 4.340 0.000 0.000 0.368 57 Q C -0.189 175.949 176.000 0.231 0.000 1.359 57 Q CA 1.094 57.004 55.803 0.178 0.000 1.122 57 Q CB -1.332 27.491 28.738 0.141 0.000 1.295 57 Q HN 0.521 nan 8.270 nan 0.000 0.337 58 I N 1.563 122.273 120.570 0.232 0.000 2.379 58 I HA 0.058 4.228 4.170 0.000 0.000 0.290 58 I C 1.220 177.506 176.117 0.281 0.000 1.063 58 I CA -0.269 61.145 61.300 0.190 0.000 1.351 58 I CB 0.528 38.611 38.000 0.137 0.000 1.410 58 I HN 0.185 nan 8.210 nan 0.000 0.505 59 N N 4.442 123.323 118.700 0.300 0.000 2.454 59 N HA -0.065 4.676 4.740 0.000 0.000 0.260 59 N C 1.090 176.801 175.510 0.336 0.000 1.218 59 N CA 0.233 53.461 53.050 0.297 0.000 0.904 59 N CB 1.095 39.693 38.487 0.186 0.000 1.065 59 N HN 0.695 nan 8.380 nan 0.000 0.462 60 S N 3.674 119.529 115.700 0.259 0.000 2.607 60 S HA 0.029 4.499 4.470 0.000 0.000 0.224 60 S C 1.649 176.308 174.600 0.099 0.000 0.969 60 S CA -0.055 58.252 58.200 0.178 0.000 0.927 60 S CB 0.145 63.466 63.200 0.203 0.000 0.772 60 S HN 0.494 nan 8.310 nan 0.000 0.533 61 R N 0.417 120.942 120.500 0.041 0.000 2.075 61 R HA 0.026 4.366 4.340 0.000 0.000 0.232 61 R C 0.987 177.339 176.300 0.087 0.000 1.126 61 R CA 1.483 57.567 56.100 -0.026 0.000 0.963 61 R CB -0.380 29.782 30.300 -0.231 0.000 0.858 61 R HN 0.605 nan 8.270 nan 0.000 0.435 62 W N -1.928 119.204 121.300 -0.281 0.000 2.866 62 W HA 0.149 4.809 4.660 -0.000 0.000 0.258 62 W C 1.663 177.764 176.519 -0.698 0.000 1.183 62 W CA -0.729 56.255 57.345 -0.602 0.000 1.451 62 W CB -1.081 27.786 29.460 -0.989 0.000 0.959 62 W HN 0.068 nan 8.180 nan 0.000 0.622 63 W N 0.423 121.842 121.300 0.198 0.000 2.630 63 W HA 0.162 4.822 4.660 0.000 0.000 0.271 63 W C 0.991 177.534 176.519 0.040 0.000 1.244 63 W CA 0.748 58.152 57.345 0.098 0.000 1.353 63 W CB -0.479 29.029 29.460 0.080 0.000 1.080 63 W HN -0.303 nan 8.180 nan 0.000 0.594 64 c N -0.770 117.941 118.600 0.184 0.000 3.080 64 c HA 0.638 5.208 4.570 0.000 0.000 0.307 64 c C -0.628 173.460 174.090 -0.004 0.000 1.311 64 c CA -1.336 55.029 56.329 0.060 0.000 1.533 64 c CB 1.131 43.633 42.510 -0.014 0.000 1.970 64 c HN 0.134 nan 8.230 nan 0.000 0.467 65 N N 1.055 119.734 118.700 -0.035 0.000 2.444 65 N HA 0.380 5.120 4.740 0.000 0.000 0.262 65 N C 0.055 175.522 175.510 -0.072 0.000 0.974 65 N CA -0.170 52.859 53.050 -0.036 0.000 0.933 65 N CB 1.073 39.550 38.487 -0.018 0.000 1.137 65 N HN 0.863 nan 8.380 nan 0.000 0.498 66 D N 2.274 122.639 120.400 -0.058 0.000 2.363 66 D HA 0.173 4.813 4.640 0.000 0.000 0.214 66 D C 1.054 177.356 176.300 0.005 0.000 1.093 66 D CA 0.156 54.126 54.000 -0.049 0.000 0.837 66 D CB -0.468 40.339 40.800 0.013 0.000 0.948 66 D HN 0.674 nan 8.370 nan 0.000 0.507 67 G N 1.927 110.729 108.800 0.002 0.000 2.166 67 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 67 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 67 G C 0.547 175.460 174.900 0.021 0.000 0.986 67 G CA 0.421 45.527 45.100 0.011 0.000 0.683 67 G HN 0.685 nan 8.290 nan 0.000 0.527 68 R N -1.417 119.101 120.500 0.030 0.000 2.430 68 R HA 0.343 4.683 4.340 0.000 0.000 0.325 68 R C -0.860 175.464 176.300 0.041 0.000 1.048 68 R CA -0.194 55.926 56.100 0.035 0.000 1.183 68 R CB -0.463 29.861 30.300 0.041 0.000 1.406 68 R HN 0.158 nan 8.270 nan 0.000 0.694 69 T N 3.394 117.970 114.554 0.037 0.000 2.847 69 T HA 0.394 4.744 4.350 0.000 0.000 0.291 69 T C -2.698 172.019 174.700 0.029 0.000 0.998 69 T CA -1.456 60.668 62.100 0.040 0.000 0.967 69 T CB 2.231 71.130 68.868 0.052 0.000 0.954 69 T HN 0.125 nan 8.240 nan 0.000 0.441 70 P HA 0.267 nan 4.420 nan 0.000 0.265 70 P C 0.725 178.041 177.300 0.027 0.000 1.222 70 P CA 0.377 63.489 63.100 0.021 0.000 0.767 70 P CB 0.363 32.073 31.700 0.016 0.000 0.801 71 G N 2.332 111.148 108.800 0.026 0.000 2.165 71 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 71 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 71 G C 0.120 175.048 174.900 0.046 0.000 1.035 71 G CA -0.382 44.740 45.100 0.037 0.000 0.744 71 G HN 0.544 nan 8.290 nan 0.000 0.501 72 S N -0.313 115.405 115.700 0.029 0.000 2.481 72 S HA 0.278 4.748 4.470 0.000 0.000 0.282 72 S C 1.571 176.169 174.600 -0.003 0.000 1.243 72 S CA -0.008 58.206 58.200 0.023 0.000 1.078 72 S CB 0.948 64.156 63.200 0.013 0.000 0.916 72 S HN 0.548 nan 8.310 nan 0.000 0.495 73 R N 2.314 122.803 120.500 -0.018 0.000 2.237 73 R HA 0.122 4.462 4.340 0.000 0.000 0.195 73 R C 0.396 176.646 176.300 -0.084 0.000 0.956 73 R CA -0.059 55.986 56.100 -0.091 0.000 1.029 73 R CB -0.145 30.028 30.300 -0.211 0.000 0.972 73 R HN 0.648 nan 8.270 nan 0.000 0.493 74 N N 1.214 119.887 118.700 -0.045 0.000 2.699 74 N HA -0.187 4.553 4.740 0.000 0.000 0.256 74 N C 0.326 175.832 175.510 -0.008 0.000 0.993 74 N CA 0.083 53.128 53.050 -0.008 0.000 0.759 74 N CB -0.682 37.803 38.487 -0.003 0.000 0.906 74 N HN 0.079 nan 8.380 nan 0.000 0.541 75 L N -0.434 120.757 121.223 -0.053 0.000 2.043 75 L HA -0.182 4.158 4.340 0.000 0.000 0.212 75 L C 2.347 179.303 176.870 0.143 0.000 1.075 75 L CA 1.689 56.515 54.840 -0.022 0.000 0.752 75 L CB -0.937 40.996 42.059 -0.210 0.000 0.891 75 L HN 0.675 nan 8.230 nan 0.000 0.432 76 c N -0.581 118.161 118.600 0.237 0.000 2.576 76 c HA 0.090 4.660 4.570 0.000 0.000 0.267 76 c C 1.080 175.228 174.090 0.097 0.000 1.364 76 c CA -0.173 56.270 56.329 0.191 0.000 1.723 76 c CB -2.184 40.454 42.510 0.213 0.000 1.778 76 c HN 0.687 nan 8.230 nan 0.000 0.572 77 N N 0.015 118.755 118.700 0.067 0.000 2.714 77 N HA -0.214 4.526 4.740 0.000 0.000 0.253 77 N C -0.806 174.721 175.510 0.029 0.000 1.024 77 N CA 0.294 53.365 53.050 0.035 0.000 0.726 77 N CB -0.793 37.711 38.487 0.029 0.000 0.908 77 N HN 0.527 nan 8.380 nan 0.000 0.542 78 I N -0.860 119.727 120.570 0.028 0.000 2.913 78 I HA 0.481 4.651 4.170 0.000 0.000 0.302 78 I C -2.604 173.506 176.117 -0.012 0.000 1.246 78 I CA -2.412 58.895 61.300 0.012 0.000 1.010 78 I CB 2.130 40.143 38.000 0.022 0.000 1.259 78 I HN -0.241 nan 8.210 nan 0.000 0.434 79 P HA 0.227 nan 4.420 nan 0.000 0.281 79 P C 0.371 177.606 177.300 -0.109 0.000 1.252 79 P CA -0.234 62.833 63.100 -0.055 0.000 0.778 79 P CB 0.599 32.279 31.700 -0.034 0.000 0.895 80 c N 1.471 119.940 118.600 -0.218 0.000 2.403 80 c HA -0.156 4.414 4.570 0.000 0.000 0.282 80 c C 2.648 176.532 174.090 -0.344 0.000 1.297 80 c CA 1.951 58.002 56.329 -0.463 0.000 1.785 80 c CB -1.791 40.097 42.510 -1.038 0.000 1.963 80 c HN 0.673 nan 8.230 nan 0.000 0.507 81 S N 1.564 117.167 115.700 -0.162 0.000 2.419 81 S HA -0.065 4.405 4.470 0.000 0.000 0.233 81 S C 1.889 176.493 174.600 0.007 0.000 1.016 81 S CA 1.232 59.420 58.200 -0.020 0.000 0.974 81 S CB -0.442 62.763 63.200 0.009 0.000 0.786 81 S HN 0.650 nan 8.310 nan 0.000 0.492 82 A N 1.690 124.500 122.820 -0.016 0.000 2.067 82 A HA 0.256 4.576 4.320 0.000 0.000 0.219 82 A C 2.102 179.698 177.584 0.020 0.000 1.158 82 A CA 0.899 52.940 52.037 0.006 0.000 0.661 82 A CB -0.688 18.311 19.000 -0.001 0.000 0.801 82 A HN 0.580 nan 8.150 nan 0.000 0.452 83 L N -0.844 120.391 121.223 0.020 0.000 2.610 83 L HA 0.088 4.428 4.340 0.000 0.000 0.232 83 L C 1.426 178.359 176.870 0.105 0.000 1.149 83 L CA 0.236 55.111 54.840 0.058 0.000 0.872 83 L CB -0.146 41.958 42.059 0.075 0.000 0.992 83 L HN 0.352 nan 8.230 nan 0.000 0.447 84 L N -1.621 119.669 121.223 0.112 0.000 2.693 84 L HA 0.144 4.484 4.340 0.000 0.000 0.235 84 L C 1.344 178.268 176.870 0.091 0.000 1.127 84 L CA -0.174 54.741 54.840 0.125 0.000 0.914 84 L CB 0.370 42.523 42.059 0.157 0.000 1.193 84 L HN 0.083 nan 8.230 nan 0.000 0.502 85 S N -0.529 115.215 115.700 0.073 0.000 2.569 85 S HA -0.071 4.399 4.470 0.000 0.000 0.274 85 S C 1.461 176.110 174.600 0.082 0.000 1.353 85 S CA 0.351 58.589 58.200 0.063 0.000 1.023 85 S CB 1.276 64.505 63.200 0.049 0.000 0.876 85 S HN 0.220 nan 8.310 nan 0.000 0.540 86 S N 1.085 116.827 115.700 0.070 0.000 2.461 86 S HA -0.025 4.445 4.470 0.000 0.000 0.228 86 S C 0.327 175.003 174.600 0.127 0.000 1.005 86 S CA 0.748 58.994 58.200 0.077 0.000 0.942 86 S CB -0.404 62.802 63.200 0.010 0.000 0.776 86 S HN 0.829 nan 8.310 nan 0.000 0.514 87 D N 1.238 121.693 120.400 0.092 0.000 2.313 87 D HA 0.150 4.790 4.640 0.000 0.000 0.239 87 D C 1.173 177.498 176.300 0.042 0.000 1.142 87 D CA -0.455 53.600 54.000 0.091 0.000 0.847 87 D CB 0.532 41.377 40.800 0.075 0.000 1.082 87 D HN 0.420 nan 8.370 nan 0.000 0.480 88 I N 0.869 121.413 120.570 -0.043 0.000 3.444 88 I HA -0.015 4.155 4.170 0.000 0.000 0.287 88 I C 1.079 177.042 176.117 -0.257 0.000 1.302 88 I CA -0.093 61.085 61.300 -0.204 0.000 1.368 88 I CB -0.393 37.361 38.000 -0.411 0.000 1.048 88 I HN 0.200 nan 8.210 nan 0.000 0.487 89 T N 2.141 116.635 114.554 -0.099 0.000 2.592 89 T HA -0.294 4.056 4.350 0.000 0.000 0.267 89 T C 2.136 176.832 174.700 -0.006 0.000 1.060 89 T CA 2.424 64.560 62.100 0.060 0.000 1.167 89 T CB -0.383 68.571 68.868 0.144 0.000 0.863 89 T HN 0.671 nan 8.240 nan 0.000 0.431 90 A N 0.995 123.808 122.820 -0.011 0.000 1.902 90 A HA -0.096 4.224 4.320 0.000 0.000 0.217 90 A C 2.649 180.212 177.584 -0.036 0.000 1.181 90 A CA 2.074 54.103 52.037 -0.013 0.000 0.623 90 A CB -0.912 18.089 19.000 0.002 0.000 0.818 90 A HN 0.446 nan 8.150 nan 0.000 0.443 91 S N -0.527 115.139 115.700 -0.057 0.000 2.368 91 S HA -0.124 4.346 4.470 0.000 0.000 0.225 91 S C 1.917 176.444 174.600 -0.121 0.000 1.030 91 S CA 1.432 59.594 58.200 -0.063 0.000 0.999 91 S CB -0.426 62.731 63.200 -0.070 0.000 0.844 91 S HN 0.357 nan 8.310 nan 0.000 0.459 92 V N 2.662 122.460 119.914 -0.193 0.000 2.261 92 V HA -0.223 3.897 4.120 0.000 0.000 0.246 92 V C 1.915 177.859 176.094 -0.249 0.000 1.047 92 V CA 1.781 63.912 62.300 -0.282 0.000 1.015 92 V CB -1.009 30.636 31.823 -0.298 0.000 0.642 92 V HN 0.515 nan 8.190 nan 0.000 0.446 93 N N -0.652 117.958 118.700 -0.150 0.000 2.061 93 N HA -0.267 4.473 4.740 0.000 0.000 0.193 93 N C 1.942 177.399 175.510 -0.089 0.000 1.030 93 N CA 1.712 54.693 53.050 -0.116 0.000 0.856 93 N CB -0.347 38.112 38.487 -0.047 0.000 1.023 93 N HN 0.530 nan 8.380 nan 0.000 0.424 94 c N 0.938 119.505 118.600 -0.055 0.000 2.440 94 c HA 0.071 4.641 4.570 0.000 0.000 0.278 94 c C 2.911 176.964 174.090 -0.062 0.000 1.295 94 c CA 0.876 57.191 56.329 -0.023 0.000 1.738 94 c CB -1.186 41.331 42.510 0.011 0.000 1.987 94 c HN 0.471 nan 8.230 nan 0.000 0.492 95 A N 0.249 123.043 122.820 -0.043 0.000 1.933 95 A HA -0.171 4.149 4.320 0.000 0.000 0.218 95 A C 2.223 179.840 177.584 0.055 0.000 1.175 95 A CA 1.769 53.876 52.037 0.115 0.000 0.628 95 A CB -0.568 18.459 19.000 0.044 0.000 0.814 95 A HN 0.756 nan 8.150 nan 0.000 0.444 96 K N -0.462 119.822 120.400 -0.194 0.000 2.097 96 K HA -0.154 4.166 4.320 0.000 0.000 0.206 96 K C 2.197 178.842 176.600 0.076 0.000 1.049 96 K CA 1.622 57.751 56.287 -0.263 0.000 0.933 96 K CB -0.125 31.992 32.500 -0.639 0.000 0.717 96 K HN 0.509 nan 8.250 nan 0.000 0.442 97 K N 1.277 121.699 120.400 0.036 0.000 2.057 97 K HA -0.078 4.242 4.320 0.000 0.000 0.206 97 K C 2.034 178.683 176.600 0.082 0.000 1.050 97 K CA 0.978 57.323 56.287 0.097 0.000 0.935 97 K CB -0.005 32.556 32.500 0.103 0.000 0.715 97 K HN 0.020 nan 8.250 nan 0.000 0.439 98 I N 0.463 120.977 120.570 -0.094 0.000 2.127 98 I HA -0.266 3.904 4.170 0.000 0.000 0.241 98 I C 2.226 178.298 176.117 -0.074 0.000 1.075 98 I CA 1.049 62.146 61.300 -0.338 0.000 1.334 98 I CB -0.223 37.247 38.000 -0.883 0.000 1.040 98 I HN 0.063 nan 8.210 nan 0.000 0.405 99 V N -0.070 119.905 119.914 0.102 0.000 3.078 99 V HA -0.183 3.937 4.120 0.000 0.000 0.265 99 V C 2.182 178.428 176.094 0.254 0.000 1.122 99 V CA 1.746 64.181 62.300 0.224 0.000 1.141 99 V CB -0.159 31.947 31.823 0.472 0.000 0.735 99 V HN 0.356 nan 8.190 nan 0.000 0.498 100 S N -0.482 115.357 115.700 0.231 0.000 2.522 100 S HA -0.019 4.451 4.470 0.000 0.000 0.227 100 S C 0.762 175.445 174.600 0.138 0.000 0.986 100 S CA 0.402 58.719 58.200 0.196 0.000 0.929 100 S CB -0.201 63.113 63.200 0.190 0.000 0.769 100 S HN 0.853 nan 8.310 nan 0.000 0.529 101 D N 0.094 120.573 120.400 0.132 0.000 2.371 101 D HA 0.347 4.987 4.640 0.000 0.000 0.242 101 D C 1.575 177.936 176.300 0.102 0.000 1.218 101 D CA 0.440 54.507 54.000 0.112 0.000 0.945 101 D CB 0.464 41.343 40.800 0.131 0.000 1.137 101 D HN 0.021 nan 8.370 nan 0.000 0.464 102 G N 0.666 109.517 108.800 0.084 0.000 2.422 102 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 102 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 102 G C 1.159 176.117 174.900 0.096 0.000 1.146 102 G CA 1.097 46.246 45.100 0.081 0.000 0.769 102 G HN 0.726 nan 8.290 nan 0.000 0.547 103 N N 0.891 119.648 118.700 0.095 0.000 2.571 103 N HA 0.228 4.968 4.740 0.000 0.000 0.189 103 N C 1.505 177.075 175.510 0.100 0.000 1.154 103 N CA 0.955 54.065 53.050 0.100 0.000 0.907 103 N CB -0.353 38.188 38.487 0.091 0.000 0.977 103 N HN 0.541 nan 8.380 nan 0.000 0.449 104 G N 1.447 110.313 108.800 0.110 0.000 2.602 104 G HA2 -0.409 3.551 3.960 0.000 0.000 0.306 104 G HA3 -0.409 3.551 3.960 0.000 0.000 0.306 104 G C 0.723 175.550 174.900 -0.121 0.000 1.301 104 G CA 0.696 45.863 45.100 0.112 0.000 0.974 104 G HN 0.326 nan 8.290 nan 0.000 0.547 105 M N 1.571 120.852 119.600 -0.532 0.000 2.700 105 M HA 0.006 4.486 4.480 0.000 0.000 0.249 105 M C 1.847 177.944 176.300 -0.337 0.000 1.082 105 M CA 0.545 55.364 55.300 -0.802 0.000 1.077 105 M CB -0.378 30.830 32.600 -2.319 0.000 1.477 105 M HN 0.425 nan 8.290 nan 0.000 0.529 106 N N 0.775 119.459 118.700 -0.027 0.000 2.550 106 N HA -0.024 4.716 4.740 0.000 0.000 0.186 106 N C 1.561 177.135 175.510 0.106 0.000 1.110 106 N CA 0.746 53.943 53.050 0.244 0.000 0.912 106 N CB 0.057 38.684 38.487 0.234 0.000 0.968 106 N HN 0.363 nan 8.380 nan 0.000 0.448 107 A N 0.077 122.842 122.820 -0.093 0.000 2.015 107 A HA -0.090 4.230 4.320 0.000 0.000 0.219 107 A C 0.684 178.070 177.584 -0.330 0.000 1.163 107 A CA 0.459 52.319 52.037 -0.294 0.000 0.646 107 A CB -0.196 18.392 19.000 -0.686 0.000 0.806 107 A HN 0.277 nan 8.150 nan 0.000 0.448 108 W N 0.639 121.930 121.300 -0.015 0.000 2.367 108 W HA 0.372 5.032 4.660 0.000 0.000 0.329 108 W C 0.695 177.277 176.519 0.105 0.000 1.066 108 W CA -0.908 56.451 57.345 0.023 0.000 1.435 108 W CB 0.686 30.132 29.460 -0.023 0.000 1.296 108 W HN 0.009 nan 8.180 nan 0.000 0.401 109 V N 3.768 123.802 119.914 0.200 0.000 2.282 109 V HA -0.367 3.753 4.120 0.000 0.000 0.249 109 V C 2.392 178.555 176.094 0.115 0.000 1.057 109 V CA 2.759 65.137 62.300 0.131 0.000 1.032 109 V CB -1.072 30.788 31.823 0.062 0.000 0.645 109 V HN 0.669 nan 8.190 nan 0.000 0.447 110 A N -1.116 121.784 122.820 0.134 0.000 1.978 110 A HA -0.299 4.021 4.320 0.000 0.000 0.220 110 A C 1.938 179.527 177.584 0.009 0.000 1.170 110 A CA 2.085 54.149 52.037 0.046 0.000 0.636 110 A CB -0.878 18.182 19.000 0.100 0.000 0.810 110 A HN 0.794 nan 8.150 nan 0.000 0.448 111 W N 0.734 122.015 121.300 -0.031 0.000 2.381 111 W HA -0.119 4.541 4.660 -0.000 0.000 0.301 111 W C 2.308 178.772 176.519 -0.093 0.000 1.205 111 W CA 1.688 58.977 57.345 -0.094 0.000 1.285 111 W CB -0.148 29.258 29.460 -0.089 0.000 1.133 111 W HN 0.219 nan 8.180 nan 0.000 0.521 112 R N 0.272 120.735 120.500 -0.061 0.000 2.082 112 R HA -0.198 4.142 4.340 0.000 0.000 0.234 112 R C 1.912 178.000 176.300 -0.354 0.000 1.136 112 R CA 2.177 58.099 56.100 -0.297 0.000 0.935 112 R CB -1.315 28.980 30.300 -0.008 0.000 0.842 112 R HN 0.404 nan 8.270 nan 0.000 0.430 113 N N -0.105 118.458 118.700 -0.229 0.000 2.166 113 N HA -0.109 4.631 4.740 0.000 0.000 0.186 113 N C 1.541 176.850 175.510 -0.335 0.000 1.019 113 N CA 0.772 53.681 53.050 -0.236 0.000 0.856 113 N CB 0.059 38.440 38.487 -0.176 0.000 0.993 113 N HN 0.067 nan 8.380 nan 0.000 0.426 114 R N -0.611 119.607 120.500 -0.471 0.000 2.365 114 R HA 0.290 4.630 4.340 0.000 0.000 0.223 114 R C 0.749 176.774 176.300 -0.459 0.000 0.899 114 R CA 0.244 55.951 56.100 -0.656 0.000 1.059 114 R CB -0.114 29.277 30.300 -1.515 0.000 1.086 114 R HN 0.343 nan 8.270 nan 0.000 0.522 115 c N -0.385 117.916 118.600 -0.499 0.000 3.060 115 c HA 0.253 4.823 4.570 0.000 0.000 0.548 115 c C 1.028 174.742 174.090 -0.627 0.000 1.317 115 c CA -0.700 55.377 56.329 -0.420 0.000 2.592 115 c CB 0.500 42.811 42.510 -0.331 0.000 3.519 115 c HN 0.239 nan 8.230 nan 0.000 0.524 116 K N 1.824 121.484 120.400 -1.233 0.000 2.491 116 K HA 0.305 4.625 4.320 0.000 0.000 0.279 116 K C 0.810 177.145 176.600 -0.442 0.000 1.026 116 K CA 1.415 57.028 56.287 -1.123 0.000 1.070 116 K CB -0.254 31.439 32.500 -1.345 0.000 0.887 116 K HN 0.713 nan 8.250 nan 0.000 0.481 117 G N 3.068 111.739 108.800 -0.215 0.000 2.353 117 G HA2 -0.237 3.723 3.960 0.000 0.000 0.294 117 G HA3 -0.237 3.723 3.960 0.000 0.000 0.294 117 G C -0.153 174.706 174.900 -0.068 0.000 1.077 117 G CA 0.479 45.522 45.100 -0.095 0.000 1.098 117 G HN 0.939 nan 8.290 nan 0.000 0.511 118 T N -3.372 111.168 114.554 -0.022 0.000 2.731 118 T HA 0.552 4.902 4.350 0.000 0.000 0.300 118 T C -0.484 174.257 174.700 0.068 0.000 1.283 118 T CA 0.009 62.121 62.100 0.020 0.000 1.005 118 T CB 1.928 70.820 68.868 0.040 0.000 1.420 118 T HN 0.164 nan 8.240 nan 0.000 0.503 119 D N 1.393 121.839 120.400 0.076 0.000 2.801 119 D HA 0.201 4.841 4.640 0.000 0.000 0.232 119 D C 1.848 178.236 176.300 0.146 0.000 1.128 119 D CA -0.031 54.018 54.000 0.082 0.000 1.003 119 D CB -0.477 40.347 40.800 0.040 0.000 1.110 119 D HN 0.603 nan 8.370 nan 0.000 0.477 120 V N 0.269 120.310 119.914 0.212 0.000 2.546 120 V HA -0.289 3.831 4.120 0.000 0.000 0.254 120 V C 2.022 178.315 176.094 0.332 0.000 1.076 120 V CA 1.798 64.314 62.300 0.360 0.000 1.087 120 V CB -0.912 31.087 31.823 0.293 0.000 0.674 120 V HN 0.456 nan 8.190 nan 0.000 0.470 121 Q N 0.645 120.564 119.800 0.200 0.000 2.364 121 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 121 Q C 2.191 178.265 176.000 0.123 0.000 0.977 121 Q CA 1.507 57.404 55.803 0.158 0.000 0.885 121 Q CB -0.339 28.461 28.738 0.105 0.000 0.941 121 Q HN 0.802 nan 8.270 nan 0.000 0.464 122 A N -0.245 122.620 122.820 0.075 0.000 2.019 122 A HA -0.173 4.147 4.320 0.000 0.000 0.219 122 A C 1.283 178.799 177.584 -0.114 0.000 1.164 122 A CA 0.956 52.955 52.037 -0.064 0.000 0.644 122 A CB -0.963 17.934 19.000 -0.171 0.000 0.805 122 A HN 0.649 nan 8.150 nan 0.000 0.449 123 W N 0.039 121.379 121.300 0.066 0.000 2.611 123 W HA 0.051 4.712 4.660 0.000 0.000 0.251 123 W C 1.734 178.279 176.519 0.043 0.000 1.265 123 W CA 1.042 58.428 57.345 0.069 0.000 1.295 123 W CB -0.077 29.442 29.460 0.099 0.000 1.129 123 W HN 0.548 nan 8.180 nan 0.000 0.630 124 I N -2.976 117.719 120.570 0.208 0.000 4.403 124 I HA 0.327 4.497 4.170 0.000 0.000 0.331 124 I C 1.067 177.226 176.117 0.069 0.000 1.327 124 I CA -0.528 60.850 61.300 0.130 0.000 1.175 124 I CB -0.289 37.789 38.000 0.130 0.000 1.165 124 I HN -0.361 nan 8.210 nan 0.000 0.413 125 R N 2.299 122.829 120.500 0.049 0.000 2.421 125 R HA 0.386 4.726 4.340 0.000 0.000 0.305 125 R C 1.020 177.321 176.300 0.002 0.000 1.039 125 R CA 1.463 57.575 56.100 0.020 0.000 1.003 125 R CB 0.356 30.659 30.300 0.004 0.000 0.959 125 R HN 0.578 nan 8.270 nan 0.000 0.427 126 G N 2.739 111.542 108.800 0.005 0.000 2.278 126 G HA2 -0.251 3.709 3.960 0.000 0.000 0.210 126 G HA3 -0.251 3.709 3.960 0.000 0.000 0.210 126 G C -0.074 174.829 174.900 0.005 0.000 1.000 126 G CA -0.149 44.950 45.100 -0.001 0.000 0.635 126 G HN 0.672 nan 8.290 nan 0.000 0.495 127 c N 1.576 120.184 118.600 0.013 0.000 2.536 127 c HA 0.678 5.248 4.570 0.000 0.000 0.396 127 c C 0.994 175.093 174.090 0.014 0.000 1.279 127 c CA -0.389 55.948 56.329 0.013 0.000 2.148 127 c CB 0.785 43.306 42.510 0.019 0.000 2.584 127 c HN 0.436 nan 8.230 nan 0.000 0.579 128 R N 3.201 123.707 120.500 0.011 0.000 2.608 128 R HA 0.496 4.836 4.340 0.000 0.000 0.277 128 R C -0.089 176.219 176.300 0.013 0.000 1.341 128 R CA 0.163 56.270 56.100 0.011 0.000 1.199 128 R CB -0.527 29.778 30.300 0.008 0.000 1.156 128 R HN 0.743 nan 8.270 nan 0.000 0.558 129 L N 0.000 121.233 121.223 0.016 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502