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 1izr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTAVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.562 122.770 120.200 0.015 0.000 2.384 2 E HA 0.047 4.397 4.350 -0.001 0.000 0.266 2 E C -0.197 176.420 176.600 0.027 0.000 1.012 2 E CA -0.077 56.334 56.400 0.019 0.000 0.901 2 E CB 0.723 30.433 29.700 0.017 0.000 0.967 2 E HN 0.563 nan 8.360 nan 0.000 0.435 3 T N 1.343 115.915 114.554 0.030 0.000 2.813 3 T HA 0.273 4.622 4.350 -0.001 0.000 0.297 3 T C 1.200 175.931 174.700 0.052 0.000 1.036 3 T CA -0.157 61.964 62.100 0.035 0.000 1.044 3 T CB 1.488 70.375 68.868 0.032 0.000 0.993 3 T HN 0.527 nan 8.240 nan 0.000 0.535 4 A N 1.589 124.441 122.820 0.054 0.000 1.902 4 A HA 0.171 4.491 4.320 -0.001 0.000 0.217 4 A C 2.669 180.319 177.584 0.110 0.000 1.181 4 A CA 1.801 53.885 52.037 0.080 0.000 0.623 4 A CB -1.531 17.506 19.000 0.061 0.000 0.818 4 A HN 1.261 nan 8.150 nan 0.000 0.443 5 A N -0.220 122.643 122.820 0.073 0.000 1.902 5 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 5 A C 2.485 180.151 177.584 0.138 0.000 1.181 5 A CA 2.019 54.103 52.037 0.079 0.000 0.623 5 A CB -0.943 18.071 19.000 0.023 0.000 0.818 5 A HN 1.043 nan 8.150 nan 0.000 0.443 6 A N -0.289 122.588 122.820 0.095 0.000 1.930 6 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 6 A C 2.116 179.752 177.584 0.087 0.000 1.175 6 A CA 1.881 53.967 52.037 0.082 0.000 0.627 6 A CB -0.406 18.623 19.000 0.048 0.000 0.815 6 A HN 0.556 nan 8.150 nan 0.000 0.443 7 K N -1.431 119.026 120.400 0.095 0.000 2.097 7 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 7 K C 1.769 178.419 176.600 0.083 0.000 1.050 7 K CA 1.555 57.883 56.287 0.067 0.000 0.938 7 K CB -0.322 32.224 32.500 0.077 0.000 0.718 7 K HN 0.402 nan 8.250 nan 0.000 0.442 8 F N 2.254 122.239 119.950 0.059 0.000 2.134 8 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 8 F C 1.700 177.548 175.800 0.080 0.000 1.097 8 F CA 1.698 59.781 58.000 0.138 0.000 1.264 8 F CB -0.007 39.087 39.000 0.156 0.000 1.001 8 F HN 0.123 nan 8.300 nan 0.000 0.479 9 E N 0.012 120.360 120.200 0.248 0.000 2.051 9 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 9 E C 2.321 178.889 176.600 -0.053 0.000 0.991 9 E CA 1.344 57.818 56.400 0.123 0.000 0.799 9 E CB -0.340 29.443 29.700 0.139 0.000 0.748 9 E HN 0.383 nan 8.360 nan 0.000 0.449 10 R N 0.961 121.423 120.500 -0.064 0.000 2.081 10 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 10 R C 2.156 178.321 176.300 -0.225 0.000 1.131 10 R CA 1.647 57.680 56.100 -0.112 0.000 0.960 10 R CB 0.060 30.312 30.300 -0.080 0.000 0.856 10 R HN 0.216 nan 8.270 nan 0.000 0.436 11 Q N -1.418 118.160 119.800 -0.370 0.000 2.163 11 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 11 Q C 1.091 176.584 176.000 -0.844 0.000 0.954 11 Q CA 0.878 56.295 55.803 -0.643 0.000 0.851 11 Q CB 0.362 28.572 28.738 -0.880 0.000 0.928 11 Q HN 0.584 nan 8.270 nan 0.000 0.459 12 H N -1.704 117.072 119.070 -0.491 0.000 2.755 12 H HA 0.260 4.816 4.556 -0.001 0.000 0.273 12 H C -0.002 175.092 175.328 -0.391 0.000 1.055 12 H CA 0.075 55.771 56.048 -0.586 0.000 1.191 12 H CB 0.802 29.957 29.762 -1.011 0.000 1.536 12 H HN 0.103 nan 8.280 nan 0.000 0.529 13 M N 1.413 120.913 119.600 -0.166 0.000 2.149 13 M HA 0.213 4.692 4.480 -0.001 0.000 0.342 13 M C -0.503 175.797 176.300 0.000 0.000 1.068 13 M CA -0.273 55.004 55.300 -0.038 0.000 0.991 13 M CB 1.745 34.368 32.600 0.039 0.000 1.596 13 M HN -0.048 nan 8.290 nan 0.000 0.439 14 D N 1.355 121.790 120.400 0.059 0.000 2.586 14 D HA 0.302 4.942 4.640 -0.001 0.000 0.254 14 D C 0.219 176.658 176.300 0.232 0.000 1.248 14 D CA 0.033 54.131 54.000 0.164 0.000 0.843 14 D CB 0.816 41.795 40.800 0.297 0.000 1.332 14 D HN 0.425 nan 8.370 nan 0.000 0.523 15 S N -0.223 115.556 115.700 0.132 0.000 2.402 15 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 15 S C 1.861 176.512 174.600 0.084 0.000 1.021 15 S CA 1.250 59.517 58.200 0.112 0.000 0.974 15 S CB 0.110 63.354 63.200 0.074 0.000 0.800 15 S HN 0.551 nan 8.310 nan 0.000 0.484 16 S N 0.562 116.302 115.700 0.066 0.000 2.503 16 S HA 0.083 4.553 4.470 -0.001 0.000 0.217 16 S C 0.908 175.514 174.600 0.009 0.000 0.999 16 S CA 0.045 58.265 58.200 0.033 0.000 0.914 16 S CB -0.555 62.662 63.200 0.029 0.000 0.782 16 S HN 0.331 nan 8.310 nan 0.000 0.520 17 T N 2.977 117.539 114.554 0.013 0.000 2.946 17 T HA 0.151 4.501 4.350 -0.001 0.000 0.312 17 T C 0.893 175.525 174.700 -0.114 0.000 1.066 17 T CA 0.685 62.771 62.100 -0.025 0.000 1.138 17 T CB 0.391 69.269 68.868 0.016 0.000 1.014 17 T HN 0.507 nan 8.240 nan 0.000 0.544 18 S N 2.470 118.125 115.700 -0.075 0.000 2.663 18 S HA 0.506 4.975 4.470 -0.001 0.000 0.243 18 S C 0.652 175.195 174.600 -0.095 0.000 1.009 18 S CA -0.111 58.036 58.200 -0.087 0.000 0.988 18 S CB 0.542 63.715 63.200 -0.044 0.000 0.896 18 S HN 0.858 nan 8.310 nan 0.000 0.502 19 A N 0.528 123.281 122.820 -0.112 0.000 2.663 19 A HA 0.857 5.177 4.320 -0.001 0.000 0.273 19 A C 1.428 178.866 177.584 -0.244 0.000 0.932 19 A CA 0.132 52.119 52.037 -0.082 0.000 1.055 19 A CB -0.394 18.633 19.000 0.045 0.000 1.206 19 A HN 0.618 nan 8.150 nan 0.000 0.485 20 A N -0.189 122.319 122.820 -0.521 0.000 2.076 20 A HA -0.038 4.281 4.320 -0.001 0.000 0.220 20 A C 1.887 179.171 177.584 -0.501 0.000 1.160 20 A CA 2.251 53.752 52.037 -0.894 0.000 0.653 20 A CB -0.195 18.282 19.000 -0.870 0.000 0.801 20 A HN 0.512 nan 8.150 nan 0.000 0.455 21 S N -0.193 115.359 115.700 -0.246 0.000 2.539 21 S HA 0.106 4.575 4.470 -0.001 0.000 0.221 21 S C 0.783 175.362 174.600 -0.035 0.000 0.987 21 S CA 0.241 58.374 58.200 -0.111 0.000 0.929 21 S CB -0.031 63.123 63.200 -0.077 0.000 0.832 21 S HN 0.733 nan 8.310 nan 0.000 0.492 22 S N 2.281 117.975 115.700 -0.009 0.000 2.549 22 S HA 0.087 4.556 4.470 -0.001 0.000 0.286 22 S C 1.418 176.070 174.600 0.086 0.000 1.314 22 S CA 0.006 58.234 58.200 0.047 0.000 1.062 22 S CB 0.965 64.208 63.200 0.072 0.000 0.865 22 S HN 0.381 nan 8.310 nan 0.000 0.498 23 S N 2.630 118.368 115.700 0.062 0.000 2.400 23 S HA -0.221 4.249 4.470 -0.001 0.000 0.232 23 S C 1.093 175.745 174.600 0.088 0.000 1.025 23 S CA 1.413 59.654 58.200 0.069 0.000 0.993 23 S CB -0.921 62.306 63.200 0.046 0.000 0.808 23 S HN 0.873 nan 8.310 nan 0.000 0.478 24 N N -0.318 118.432 118.700 0.082 0.000 2.336 24 N HA 0.142 4.882 4.740 -0.001 0.000 0.189 24 N C 1.087 176.637 175.510 0.066 0.000 1.113 24 N CA 0.271 53.361 53.050 0.067 0.000 0.858 24 N CB -0.129 38.381 38.487 0.039 0.000 0.970 24 N HN 0.508 nan 8.380 nan 0.000 0.471 25 Y N 1.360 121.658 120.300 -0.003 0.000 2.081 25 Y HA -0.364 4.186 4.550 -0.000 0.000 0.280 25 Y C 2.288 178.171 175.900 -0.028 0.000 1.163 25 Y CA 1.570 59.658 58.100 -0.019 0.000 1.135 25 Y CB -0.463 37.981 38.460 -0.026 0.000 0.970 25 Y HN 0.078 nan 8.280 nan 0.000 0.498 26 c N 1.040 119.629 118.600 -0.018 0.000 2.429 26 c HA -0.185 4.384 4.570 -0.001 0.000 0.277 26 c C 2.516 176.468 174.090 -0.230 0.000 1.262 26 c CA 1.280 57.506 56.329 -0.171 0.000 1.733 26 c CB -1.391 41.132 42.510 0.022 0.000 2.010 26 c HN 0.656 nan 8.230 nan 0.000 0.483 27 N N 0.627 119.305 118.700 -0.038 0.000 2.104 27 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 27 N C 1.894 177.355 175.510 -0.082 0.000 1.024 27 N CA 1.163 54.235 53.050 0.037 0.000 0.853 27 N CB -0.671 37.862 38.487 0.077 0.000 1.008 27 N HN 0.622 nan 8.380 nan 0.000 0.424 28 Q N 0.602 120.311 119.800 -0.151 0.000 2.046 28 Q HA -0.073 4.267 4.340 -0.001 0.000 0.200 28 Q C 1.894 177.740 176.000 -0.256 0.000 0.975 28 Q CA 0.892 56.591 55.803 -0.173 0.000 0.836 28 Q CB -0.250 28.390 28.738 -0.163 0.000 0.896 28 Q HN 0.275 nan 8.270 nan 0.000 0.428 29 M N -0.013 119.319 119.600 -0.446 0.000 2.086 29 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 29 M C 1.851 177.954 176.300 -0.329 0.000 1.067 29 M CA 1.352 56.374 55.300 -0.463 0.000 1.116 29 M CB -0.443 31.683 32.600 -0.791 0.000 1.348 29 M HN 0.214 nan 8.290 nan 0.000 0.407 30 M N 0.161 119.539 119.600 -0.371 0.000 2.159 30 M HA -0.200 4.279 4.480 -0.001 0.000 0.263 30 M C 2.090 178.283 176.300 -0.179 0.000 1.063 30 M CA 1.590 56.681 55.300 -0.347 0.000 1.110 30 M CB -1.415 30.803 32.600 -0.637 0.000 1.374 30 M HN 0.342 nan 8.290 nan 0.000 0.411 31 K N 0.460 120.785 120.400 -0.126 0.000 2.031 31 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 31 K C 2.153 178.711 176.600 -0.069 0.000 1.049 31 K CA 1.803 58.056 56.287 -0.056 0.000 0.939 31 K CB 0.037 32.518 32.500 -0.032 0.000 0.717 31 K HN 0.350 nan 8.250 nan 0.000 0.438 32 S N 0.509 116.150 115.700 -0.098 0.000 2.382 32 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 32 S C 1.629 176.178 174.600 -0.084 0.000 1.027 32 S CA 0.584 58.733 58.200 -0.085 0.000 0.991 32 S CB -0.207 62.935 63.200 -0.098 0.000 0.823 32 S HN 0.229 nan 8.310 nan 0.000 0.469 33 R N 1.894 122.326 120.500 -0.113 0.000 2.335 33 R HA 0.257 4.597 4.340 -0.001 0.000 0.223 33 R C -0.076 176.168 176.300 -0.094 0.000 0.940 33 R CA -0.050 55.983 56.100 -0.111 0.000 1.086 33 R CB -1.365 28.843 30.300 -0.154 0.000 1.073 33 R HN 0.487 nan 8.270 nan 0.000 0.504 34 N N 0.712 119.370 118.700 -0.070 0.000 2.740 34 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 34 N C -0.020 175.463 175.510 -0.046 0.000 1.062 34 N CA 0.568 53.592 53.050 -0.044 0.000 0.704 34 N CB -1.317 37.150 38.487 -0.035 0.000 0.968 34 N HN 0.304 nan 8.380 nan 0.000 0.547 35 L N -0.394 120.793 121.223 -0.060 0.000 2.818 35 L HA 0.152 4.491 4.340 -0.001 0.000 0.243 35 L C 1.336 178.213 176.870 0.012 0.000 1.185 35 L CA 0.710 55.517 54.840 -0.054 0.000 0.988 35 L CB 0.228 42.217 42.059 -0.116 0.000 1.292 35 L HN 0.277 nan 8.230 nan 0.000 0.519 36 T N -6.235 108.347 114.554 0.046 0.000 3.475 36 T HA 0.172 4.521 4.350 -0.001 0.000 0.310 36 T C 1.196 175.997 174.700 0.168 0.000 0.963 36 T CA -0.541 61.636 62.100 0.129 0.000 0.985 36 T CB 0.301 69.278 68.868 0.181 0.000 1.198 36 T HN -0.155 nan 8.240 nan 0.000 0.508 37 K N 2.141 122.596 120.400 0.092 0.000 1.991 37 K HA 0.066 4.385 4.320 -0.001 0.000 0.207 37 K C 1.245 177.937 176.600 0.153 0.000 1.045 37 K CA 1.409 57.764 56.287 0.114 0.000 0.937 37 K CB -0.259 32.270 32.500 0.047 0.000 0.720 37 K HN 0.402 nan 8.250 nan 0.000 0.438 38 D N 0.464 120.854 120.400 -0.018 0.000 2.366 38 D HA 0.022 4.661 4.640 -0.001 0.000 0.205 38 D C 0.550 176.435 176.300 -0.692 0.000 1.022 38 D CA 0.263 54.169 54.000 -0.157 0.000 0.868 38 D CB 0.732 41.468 40.800 -0.106 0.000 0.953 38 D HN 0.282 nan 8.370 nan 0.000 0.514 39 R N -1.375 118.762 120.500 -0.605 0.000 2.774 39 R HA 0.390 4.730 4.340 -0.001 0.000 0.279 39 R C -1.523 174.651 176.300 -0.210 0.000 1.022 39 R CA -0.778 54.884 56.100 -0.731 0.000 0.855 39 R CB 0.298 30.338 30.300 -0.432 0.000 1.279 39 R HN -0.179 nan 8.270 nan 0.000 0.485 40 c N 1.500 120.057 118.600 -0.071 0.000 2.373 40 c HA 0.341 4.911 4.570 -0.001 0.000 0.354 40 c C 0.407 174.551 174.090 0.089 0.000 1.249 40 c CA -0.445 55.938 56.329 0.091 0.000 1.784 40 c CB -0.032 42.515 42.510 0.062 0.000 2.408 40 c HN 0.696 nan 8.230 nan 0.000 0.542 41 K N 5.914 126.399 120.400 0.142 0.000 2.412 41 K HA 0.081 4.400 4.320 -0.001 0.000 0.284 41 K C -0.979 175.737 176.600 0.194 0.000 1.046 41 K CA -0.852 55.498 56.287 0.105 0.000 0.999 41 K CB 0.881 33.410 32.500 0.049 0.000 0.941 41 K HN 0.437 nan 8.250 nan 0.000 0.474 42 P HA -0.146 nan 4.420 nan 0.000 0.215 42 P C -0.119 177.287 177.300 0.177 0.000 1.157 42 P CA 0.943 64.117 63.100 0.123 0.000 0.868 42 P CB 0.237 31.975 31.700 0.065 0.000 0.788 43 V N -0.375 119.616 119.914 0.129 0.000 2.841 43 V HA 0.531 4.651 4.120 -0.001 0.000 0.310 43 V C -0.719 175.405 176.094 0.049 0.000 1.090 43 V CA -0.598 61.764 62.300 0.102 0.000 0.930 43 V CB 1.727 33.600 31.823 0.082 0.000 1.014 43 V HN 0.069 nan 8.190 nan 0.000 0.425 44 N N 0.852 119.548 118.700 -0.006 0.000 2.521 44 N HA 0.507 5.246 4.740 -0.001 0.000 0.269 44 N C -1.239 174.189 175.510 -0.137 0.000 1.079 44 N CA -0.271 52.737 53.050 -0.070 0.000 0.980 44 N CB 2.232 40.631 38.487 -0.147 0.000 1.667 44 N HN 0.657 nan 8.380 nan 0.000 0.498 45 T N 1.575 115.983 114.554 -0.244 0.000 2.794 45 T HA 0.780 5.130 4.350 -0.001 0.000 0.280 45 T C -0.544 173.911 174.700 -0.407 0.000 0.987 45 T CA -0.458 61.378 62.100 -0.441 0.000 0.993 45 T CB 1.265 69.548 68.868 -0.976 0.000 0.939 45 T HN 0.583 nan 8.240 nan 0.000 0.449 46 A N 2.936 125.566 122.820 -0.317 0.000 2.318 46 A HA 0.738 5.057 4.320 -0.001 0.000 0.324 46 A C -0.367 176.902 177.584 -0.525 0.000 1.170 46 A CA -0.652 51.206 52.037 -0.298 0.000 0.810 46 A CB 0.783 19.751 19.000 -0.054 0.000 1.198 46 A HN 0.682 nan 8.150 nan 0.000 0.484 47 V N 3.816 123.488 119.914 -0.403 0.000 2.394 47 V HA 0.286 4.406 4.120 -0.001 0.000 0.282 47 V C -0.268 175.622 176.094 -0.339 0.000 1.031 47 V CA -0.577 61.514 62.300 -0.349 0.000 0.881 47 V CB 1.085 32.877 31.823 -0.051 0.000 0.982 47 V HN 0.857 nan 8.190 nan 0.000 0.451 48 H N 3.912 122.976 119.070 -0.010 0.000 2.483 48 H HA 0.543 5.098 4.556 -0.001 0.000 0.224 48 H C -0.224 175.105 175.328 0.001 0.000 1.690 48 H CA -0.284 55.755 56.048 -0.015 0.000 1.217 48 H CB 0.197 29.924 29.762 -0.058 0.000 1.619 48 H HN 0.626 nan 8.280 nan 0.000 0.528 49 E N 0.532 120.785 120.200 0.088 0.000 2.446 49 E HA 0.223 4.572 4.350 -0.001 0.000 0.276 49 E C -0.053 176.587 176.600 0.067 0.000 0.969 49 E CA -0.773 55.667 56.400 0.068 0.000 0.800 49 E CB 1.858 31.590 29.700 0.054 0.000 1.341 49 E HN 0.347 nan 8.360 nan 0.000 0.460 50 S N 0.108 115.841 115.700 0.055 0.000 2.573 50 S HA 0.016 4.486 4.470 -0.001 0.000 0.277 50 S C 1.216 175.851 174.600 0.058 0.000 1.346 50 S CA -0.474 57.756 58.200 0.051 0.000 1.034 50 S CB 0.542 63.765 63.200 0.039 0.000 0.879 50 S HN 0.541 nan 8.310 nan 0.000 0.528 51 L N 2.423 123.682 121.223 0.059 0.000 2.079 51 L HA 0.021 4.361 4.340 -0.001 0.000 0.210 51 L C 2.576 179.474 176.870 0.047 0.000 1.081 51 L CA 2.385 57.267 54.840 0.069 0.000 0.752 51 L CB -1.606 40.491 42.059 0.063 0.000 0.896 51 L HN 0.954 nan 8.230 nan 0.000 0.433 52 A N -0.841 121.999 122.820 0.032 0.000 1.908 52 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 52 A C 2.020 179.612 177.584 0.013 0.000 1.181 52 A CA 1.962 54.010 52.037 0.018 0.000 0.627 52 A CB -0.868 18.142 19.000 0.017 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.445 53 D N -0.540 119.874 120.400 0.024 0.000 2.144 53 D HA -0.079 4.561 4.640 -0.001 0.000 0.199 53 D C 2.016 178.325 176.300 0.015 0.000 0.984 53 D CA 1.287 55.300 54.000 0.021 0.000 0.834 53 D CB -0.232 40.588 40.800 0.032 0.000 0.955 53 D HN 0.225 nan 8.370 nan 0.000 0.465 54 V N 0.632 120.567 119.914 0.036 0.000 2.379 54 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 54 V C 2.339 178.415 176.094 -0.030 0.000 1.044 54 V CA 1.352 63.680 62.300 0.045 0.000 1.036 54 V CB -0.439 31.471 31.823 0.146 0.000 0.664 54 V HN 0.188 nan 8.190 nan 0.000 0.453 55 Q N 0.091 119.867 119.800 -0.039 0.000 2.170 55 Q HA -0.129 4.211 4.340 -0.001 0.000 0.203 55 Q C 2.358 178.288 176.000 -0.116 0.000 0.976 55 Q CA 1.557 57.300 55.803 -0.100 0.000 0.858 55 Q CB -0.394 28.305 28.738 -0.064 0.000 0.907 55 Q HN 0.664 nan 8.270 nan 0.000 0.433 56 A N 0.453 123.227 122.820 -0.077 0.000 2.070 56 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 56 A C 2.238 179.739 177.584 -0.137 0.000 1.159 56 A CA 0.949 52.936 52.037 -0.082 0.000 0.656 56 A CB -0.457 18.519 19.000 -0.040 0.000 0.800 56 A HN 0.213 nan 8.150 nan 0.000 0.453 57 V N -0.939 118.886 119.914 -0.148 0.000 2.594 57 V HA -0.305 3.815 4.120 -0.001 0.000 0.253 57 V C 2.306 178.242 176.094 -0.263 0.000 1.069 57 V CA 1.765 63.955 62.300 -0.183 0.000 1.082 57 V CB -1.201 30.549 31.823 -0.122 0.000 0.680 57 V HN 0.708 nan 8.190 nan 0.000 0.469 58 c N -0.161 118.225 118.600 -0.357 0.000 2.466 58 c HA -0.026 4.543 4.570 -0.001 0.000 0.283 58 c C 2.380 176.035 174.090 -0.724 0.000 1.472 58 c CA 1.030 56.952 56.329 -0.677 0.000 1.765 58 c CB -1.358 40.834 42.510 -0.530 0.000 1.724 58 c HN 0.557 nan 8.230 nan 0.000 0.560 59 S N -0.699 114.787 115.700 -0.357 0.000 2.650 59 S HA 0.122 4.592 4.470 -0.001 0.000 0.240 59 S C 0.787 175.333 174.600 -0.091 0.000 1.007 59 S CA -0.163 57.927 58.200 -0.183 0.000 0.984 59 S CB 0.262 63.410 63.200 -0.085 0.000 0.910 59 S HN 0.684 nan 8.310 nan 0.000 0.509 60 Q N 1.015 120.713 119.800 -0.170 0.000 3.028 60 Q HA 0.363 4.702 4.340 -0.001 0.000 0.204 60 Q C -0.102 175.895 176.000 -0.004 0.000 1.155 60 Q CA -0.724 54.853 55.803 -0.376 0.000 0.447 60 Q CB 0.088 28.234 28.738 -0.987 0.000 5.412 60 Q HN -0.102 nan 8.270 nan 0.000 0.322 61 K N 2.158 122.500 120.400 -0.096 0.000 2.382 61 K HA 0.023 4.342 4.320 -0.001 0.000 0.286 61 K C -0.759 175.861 176.600 0.034 0.000 1.062 61 K CA 0.170 56.534 56.287 0.127 0.000 1.000 61 K CB -0.212 32.379 32.500 0.151 0.000 0.954 61 K HN 0.283 nan 8.250 nan 0.000 0.470 62 N N 3.410 122.087 118.700 -0.038 0.000 2.442 62 N HA 0.210 4.950 4.740 -0.001 0.000 0.265 62 N C -1.097 174.258 175.510 -0.259 0.000 1.138 62 N CA -0.328 52.485 53.050 -0.395 0.000 0.956 62 N CB 0.483 38.793 38.487 -0.294 0.000 1.067 62 N HN 0.296 nan 8.380 nan 0.000 0.474 63 V N 0.482 120.210 119.914 -0.310 0.000 3.130 63 V HA 0.917 5.036 4.120 -0.001 0.000 0.310 63 V C 0.008 175.997 176.094 -0.176 0.000 1.158 63 V CA -1.378 60.814 62.300 -0.181 0.000 1.029 63 V CB 1.007 32.753 31.823 -0.128 0.000 1.057 63 V HN 0.705 nan 8.190 nan 0.000 0.436 64 A N 0.753 123.506 122.820 -0.113 0.000 2.407 64 A HA 0.589 4.909 4.320 -0.001 0.000 0.248 64 A C 0.384 177.923 177.584 -0.075 0.000 1.082 64 A CA -0.025 51.959 52.037 -0.087 0.000 0.785 64 A CB -0.087 18.878 19.000 -0.058 0.000 1.020 64 A HN 1.201 nan 8.150 nan 0.000 0.489 65 c N 1.463 120.029 118.600 -0.056 0.000 2.362 65 c HA 0.342 4.912 4.570 -0.001 0.000 0.363 65 c C 1.947 176.028 174.090 -0.014 0.000 1.220 65 c CA -0.809 55.502 56.329 -0.030 0.000 2.379 65 c CB 0.899 43.404 42.510 -0.008 0.000 2.351 65 c HN 0.971 nan 8.230 nan 0.000 0.582 66 K N 1.798 122.202 120.400 0.007 0.000 2.103 66 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 66 K C 1.417 178.022 176.600 0.008 0.000 1.048 66 K CA 1.974 58.269 56.287 0.013 0.000 0.930 66 K CB -0.633 31.890 32.500 0.037 0.000 0.716 66 K HN 0.853 nan 8.250 nan 0.000 0.444 67 N N -0.891 117.812 118.700 0.005 0.000 2.461 67 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 67 N C 1.020 176.523 175.510 -0.012 0.000 1.134 67 N CA 0.597 53.644 53.050 -0.006 0.000 0.878 67 N CB 0.399 38.874 38.487 -0.019 0.000 0.972 67 N HN 0.164 nan 8.380 nan 0.000 0.456 68 G N 0.150 108.941 108.800 -0.014 0.000 2.234 68 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.235 68 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.235 68 G C -0.069 174.818 174.900 -0.021 0.000 0.997 68 G CA -0.201 44.889 45.100 -0.017 0.000 0.623 68 G HN 0.445 nan 8.290 nan 0.000 0.514 69 Q N 0.481 120.269 119.800 -0.021 0.000 2.474 69 Q HA 0.423 4.763 4.340 -0.001 0.000 0.256 69 Q C 1.308 177.288 176.000 -0.033 0.000 1.048 69 Q CA 1.002 56.793 55.803 -0.020 0.000 0.922 69 Q CB 0.446 29.175 28.738 -0.015 0.000 1.288 69 Q HN 0.527 nan 8.270 nan 0.000 0.484 70 T N -2.356 112.179 114.554 -0.031 0.000 3.215 70 T HA 0.077 4.426 4.350 -0.001 0.000 0.271 70 T C 0.306 174.959 174.700 -0.078 0.000 1.012 70 T CA -0.510 61.552 62.100 -0.063 0.000 0.899 70 T CB -0.183 68.656 68.868 -0.049 0.000 1.089 70 T HN 0.612 nan 8.240 nan 0.000 0.552 71 N N 0.334 119.016 118.700 -0.029 0.000 2.321 71 N HA 0.164 4.904 4.740 -0.001 0.000 0.242 71 N C -0.463 175.051 175.510 0.006 0.000 1.141 71 N CA -0.443 52.645 53.050 0.063 0.000 0.864 71 N CB -0.614 37.968 38.487 0.158 0.000 1.100 71 N HN 0.278 nan 8.380 nan 0.000 0.510 72 c N 0.690 119.166 118.600 -0.207 0.000 2.365 72 c HA 0.593 5.162 4.570 -0.001 0.000 0.349 72 c C -0.739 173.057 174.090 -0.489 0.000 1.191 72 c CA -0.330 55.893 56.329 -0.178 0.000 2.114 72 c CB -0.264 42.171 42.510 -0.124 0.000 2.367 72 c HN 0.409 nan 8.230 nan 0.000 0.530 73 Y N 0.775 121.013 120.300 -0.104 0.000 2.457 73 Y HA 0.490 5.039 4.550 -0.001 0.000 0.343 73 Y C -0.069 175.748 175.900 -0.139 0.000 0.994 73 Y CA -0.507 57.528 58.100 -0.110 0.000 1.031 73 Y CB 1.202 39.591 38.460 -0.118 0.000 1.246 73 Y HN 0.610 nan 8.280 nan 0.000 0.449 74 Q N 2.119 121.912 119.800 -0.012 0.000 2.307 74 Q HA 0.506 4.845 4.340 -0.001 0.000 0.262 74 Q C -0.593 175.377 176.000 -0.050 0.000 0.961 74 Q CA -0.861 54.918 55.803 -0.039 0.000 0.882 74 Q CB 1.247 29.954 28.738 -0.052 0.000 1.264 74 Q HN 0.800 nan 8.270 nan 0.000 0.446 75 S N 3.316 119.011 115.700 -0.008 0.000 2.549 75 S HA 0.017 4.487 4.470 -0.001 0.000 0.286 75 S C 0.395 175.096 174.600 0.167 0.000 1.314 75 S CA -0.288 57.910 58.200 -0.005 0.000 1.062 75 S CB 0.323 63.554 63.200 0.052 0.000 0.865 75 S HN 0.663 nan 8.310 nan 0.000 0.498 76 Y N 2.326 122.710 120.300 0.140 0.000 2.242 76 Y HA 0.021 4.570 4.550 -0.001 0.000 0.291 76 Y C 1.928 177.972 175.900 0.241 0.000 1.137 76 Y CA 0.675 58.862 58.100 0.145 0.000 1.181 76 Y CB -1.049 37.461 38.460 0.084 0.000 0.989 76 Y HN 0.884 nan 8.280 nan 0.000 0.527 77 S N -0.544 115.345 115.700 0.315 0.000 2.722 77 S HA 0.489 4.959 4.470 -0.001 0.000 0.292 77 S C 0.157 174.711 174.600 -0.077 0.000 1.135 77 S CA -0.504 57.780 58.200 0.139 0.000 1.003 77 S CB 1.642 64.895 63.200 0.089 0.000 1.067 77 S HN 0.242 nan 8.310 nan 0.000 0.546 78 T N -0.251 114.145 114.554 -0.263 0.000 2.913 78 T HA 0.635 4.984 4.350 -0.001 0.000 0.287 78 T C -0.133 174.490 174.700 -0.129 0.000 1.008 78 T CA -0.713 61.166 62.100 -0.367 0.000 1.067 78 T CB 0.146 68.814 68.868 -0.335 0.000 0.996 78 T HN 0.690 nan 8.240 nan 0.000 0.513 79 M N 1.643 121.193 119.600 -0.083 0.000 2.572 79 M HA 0.408 4.887 4.480 -0.001 0.000 0.299 79 M C 0.057 176.351 176.300 -0.010 0.000 1.205 79 M CA -0.943 54.346 55.300 -0.020 0.000 0.876 79 M CB 2.629 35.236 32.600 0.012 0.000 1.728 79 M HN 0.734 nan 8.290 nan 0.000 0.458 80 S N 2.976 118.686 115.700 0.016 0.000 2.505 80 S HA 0.639 5.108 4.470 -0.001 0.000 0.276 80 S C -0.643 173.960 174.600 0.005 0.000 1.274 80 S CA -0.590 57.638 58.200 0.047 0.000 1.053 80 S CB -0.155 63.104 63.200 0.099 0.000 0.919 80 S HN 0.568 nan 8.310 nan 0.000 0.490 81 I N 1.491 122.048 120.570 -0.021 0.000 3.074 81 I HA 0.720 4.890 4.170 -0.001 0.000 0.310 81 I C -1.020 175.042 176.117 -0.092 0.000 1.153 81 I CA -0.800 60.386 61.300 -0.191 0.000 0.993 81 I CB 2.414 40.344 38.000 -0.116 0.000 1.237 81 I HN 0.369 nan 8.210 nan 0.000 0.443 82 T N 1.751 116.212 114.554 -0.154 0.000 2.879 82 T HA 0.270 4.620 4.350 -0.001 0.000 0.290 82 T C -1.246 173.432 174.700 -0.037 0.000 0.993 82 T CA -0.337 61.752 62.100 -0.017 0.000 0.975 82 T CB 1.244 70.146 68.868 0.057 0.000 0.981 82 T HN 0.714 nan 8.240 nan 0.000 0.439 83 D N 2.209 122.603 120.400 -0.009 0.000 2.249 83 D HA 0.286 4.925 4.640 -0.001 0.000 0.246 83 D C -0.731 175.591 176.300 0.038 0.000 1.114 83 D CA -0.331 53.663 54.000 -0.010 0.000 0.854 83 D CB 0.958 41.764 40.800 0.010 0.000 1.132 83 D HN 0.460 nan 8.370 nan 0.000 0.461 84 c N 5.075 123.687 118.600 0.020 0.000 2.319 84 c HA 0.567 5.136 4.570 -0.001 0.000 0.323 84 c C 0.125 174.304 174.090 0.148 0.000 1.277 84 c CA -0.762 55.597 56.329 0.049 0.000 1.517 84 c CB 0.153 42.582 42.510 -0.135 0.000 2.206 84 c HN 0.530 nan 8.230 nan 0.000 0.486 85 R N 1.848 122.510 120.500 0.269 0.000 2.673 85 R HA 0.364 4.703 4.340 -0.001 0.000 0.281 85 R C -0.687 175.749 176.300 0.227 0.000 0.991 85 R CA -0.631 55.624 56.100 0.260 0.000 0.896 85 R CB 1.972 32.347 30.300 0.125 0.000 1.201 85 R HN 0.728 nan 8.270 nan 0.000 0.457 86 E N 1.696 121.925 120.200 0.048 0.000 2.442 86 E HA -0.019 4.331 4.350 -0.001 0.000 0.262 86 E C 0.290 176.821 176.600 -0.115 0.000 1.004 86 E CA 0.527 56.772 56.400 -0.259 0.000 0.928 86 E CB 0.799 30.349 29.700 -0.250 0.000 0.937 86 E HN 0.517 nan 8.360 nan 0.000 0.446 87 T N -0.666 113.805 114.554 -0.139 0.000 2.849 87 T HA 0.315 4.664 4.350 -0.001 0.000 0.276 87 T C 1.310 175.971 174.700 -0.064 0.000 0.971 87 T CA -0.385 61.676 62.100 -0.064 0.000 0.949 87 T CB 1.344 70.184 68.868 -0.046 0.000 1.093 87 T HN 0.448 nan 8.240 nan 0.000 0.545 88 G N -0.256 108.521 108.800 -0.037 0.000 2.422 88 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.218 88 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.218 88 G C 1.641 176.520 174.900 -0.036 0.000 1.140 88 G CA 0.789 45.871 45.100 -0.031 0.000 0.775 88 G HN 0.730 nan 8.290 nan 0.000 0.545 89 S N -0.183 115.493 115.700 -0.039 0.000 2.561 89 S HA 0.146 4.615 4.470 -0.001 0.000 0.225 89 S C 1.339 175.907 174.600 -0.053 0.000 0.977 89 S CA 0.404 58.582 58.200 -0.037 0.000 0.926 89 S CB -0.364 62.818 63.200 -0.030 0.000 0.769 89 S HN 0.252 nan 8.310 nan 0.000 0.533 90 S N 1.935 117.586 115.700 -0.081 0.000 2.516 90 S HA 0.315 4.785 4.470 -0.001 0.000 0.282 90 S C -0.494 174.067 174.600 -0.066 0.000 1.286 90 S CA -0.198 57.935 58.200 -0.112 0.000 1.066 90 S CB 0.210 63.280 63.200 -0.216 0.000 0.884 90 S HN 0.516 nan 8.310 nan 0.000 0.491 91 K N 4.482 124.859 120.400 -0.038 0.000 2.651 91 K HA 0.123 4.442 4.320 -0.001 0.000 0.259 91 K C -1.500 175.125 176.600 0.041 0.000 1.017 91 K CA -0.690 55.602 56.287 0.007 0.000 0.897 91 K CB 0.649 33.147 32.500 -0.004 0.000 1.262 91 K HN 0.692 nan 8.250 nan 0.000 0.460 92 Y N 5.882 126.158 120.300 -0.039 0.000 2.805 92 Y HA -0.003 4.546 4.550 -0.001 0.000 0.337 92 Y C -1.456 174.433 175.900 -0.018 0.000 1.252 92 Y CA -0.523 57.563 58.100 -0.023 0.000 1.515 92 Y CB 0.804 39.255 38.460 -0.014 0.000 1.305 92 Y HN 0.520 nan 8.280 nan 0.000 0.600 93 P HA 0.026 nan 4.420 nan 0.000 0.255 93 P C -0.982 176.156 177.300 -0.271 0.000 1.301 93 P CA 0.463 63.025 63.100 -0.897 0.000 0.817 93 P CB 0.026 31.202 31.700 -0.874 0.000 1.259 94 N N 0.115 118.733 118.700 -0.136 0.000 3.234 94 N HA 0.131 4.870 4.740 -0.001 0.000 0.272 94 N C -0.348 175.144 175.510 -0.031 0.000 1.254 94 N CA -0.198 52.813 53.050 -0.065 0.000 1.087 94 N CB -0.389 38.061 38.487 -0.063 0.000 1.356 94 N HN 0.100 nan 8.380 nan 0.000 0.511 95 c N 1.028 119.632 118.600 0.008 0.000 2.644 95 c HA 0.683 5.252 4.570 -0.001 0.000 0.417 95 c C 0.983 175.013 174.090 -0.101 0.000 1.304 95 c CA -0.755 55.546 56.329 -0.048 0.000 2.035 95 c CB -0.827 41.732 42.510 0.081 0.000 2.673 95 c HN 0.629 nan 8.230 nan 0.000 0.602 96 A N 2.582 125.226 122.820 -0.292 0.000 2.398 96 A HA 0.786 5.106 4.320 -0.001 0.000 0.301 96 A C -1.485 175.869 177.584 -0.385 0.000 1.041 96 A CA -0.367 51.556 52.037 -0.191 0.000 0.711 96 A CB 0.712 19.648 19.000 -0.108 0.000 1.240 96 A HN 0.793 nan 8.150 nan 0.000 0.420 97 Y N 0.743 121.048 120.300 0.007 0.000 2.499 97 Y HA 0.555 5.105 4.550 -0.001 0.000 0.347 97 Y C 0.282 176.195 175.900 0.022 0.000 0.987 97 Y CA -0.632 57.475 58.100 0.013 0.000 1.044 97 Y CB 2.255 40.719 38.460 0.006 0.000 1.245 97 Y HN 0.710 nan 8.280 nan 0.000 0.461 98 K N 1.234 121.747 120.400 0.190 0.000 2.172 98 K HA 0.483 4.803 4.320 -0.001 0.000 0.276 98 K C -1.056 175.630 176.600 0.143 0.000 1.013 98 K CA -0.328 56.034 56.287 0.125 0.000 0.913 98 K CB 0.840 33.390 32.500 0.083 0.000 1.055 98 K HN 0.707 nan 8.250 nan 0.000 0.461 99 T N 3.091 117.717 114.554 0.121 0.000 2.758 99 T HA 0.246 4.595 4.350 -0.001 0.000 0.285 99 T C -0.984 173.762 174.700 0.076 0.000 0.981 99 T CA -0.426 61.749 62.100 0.125 0.000 0.965 99 T CB 1.274 70.235 68.868 0.155 0.000 0.927 99 T HN 0.534 nan 8.240 nan 0.000 0.448 100 T N 4.405 118.996 114.554 0.061 0.000 2.892 100 T HA 0.309 4.659 4.350 -0.001 0.000 0.311 100 T C -0.438 174.272 174.700 0.017 0.000 1.033 100 T CA -0.713 61.408 62.100 0.035 0.000 0.991 100 T CB 1.355 70.245 68.868 0.037 0.000 0.981 100 T HN 0.409 nan 8.240 nan 0.000 0.457 101 Q N 2.241 122.040 119.800 -0.001 0.000 2.259 101 Q HA 0.746 5.085 4.340 -0.001 0.000 0.246 101 Q C -1.023 174.976 176.000 -0.001 0.000 0.920 101 Q CA -0.381 55.415 55.803 -0.013 0.000 0.895 101 Q CB 1.601 30.311 28.738 -0.046 0.000 1.220 101 Q HN 0.853 nan 8.270 nan 0.000 0.439 102 A N 3.470 126.292 122.820 0.004 0.000 2.609 102 A HA 0.617 4.937 4.320 -0.001 0.000 0.291 102 A C -1.545 176.041 177.584 0.004 0.000 1.096 102 A CA -0.834 51.207 52.037 0.006 0.000 0.684 102 A CB 1.318 20.327 19.000 0.015 0.000 1.282 102 A HN 0.791 nan 8.150 nan 0.000 0.412 103 N N 0.498 119.195 118.700 -0.005 0.000 2.682 103 N HA 0.561 5.301 4.740 -0.001 0.000 0.252 103 N C -0.987 174.492 175.510 -0.052 0.000 1.081 103 N CA -0.458 52.578 53.050 -0.023 0.000 0.844 103 N CB 1.337 39.809 38.487 -0.025 0.000 1.167 103 N HN 0.620 nan 8.380 nan 0.000 0.523 104 K N -0.737 119.626 120.400 -0.061 0.000 2.367 104 K HA 0.512 4.832 4.320 -0.001 0.000 0.272 104 K C -1.220 175.295 176.600 -0.143 0.000 1.046 104 K CA -0.894 55.324 56.287 -0.115 0.000 0.895 104 K CB 0.329 32.839 32.500 0.017 0.000 1.512 104 K HN 0.200 nan 8.250 nan 0.000 0.433 105 H N -0.021 119.071 119.070 0.036 0.000 2.707 105 H HA 0.407 4.962 4.556 -0.001 0.000 0.359 105 H C 0.069 175.402 175.328 0.008 0.000 1.113 105 H CA -0.236 55.827 56.048 0.024 0.000 1.422 105 H CB 0.268 30.041 29.762 0.019 0.000 1.443 105 H HN 0.592 nan 8.280 nan 0.000 0.591 106 I N -0.009 120.616 120.570 0.092 0.000 2.648 106 I HA 0.555 4.724 4.170 -0.001 0.000 0.304 106 I C -0.787 175.233 176.117 -0.161 0.000 1.009 106 I CA -0.907 60.367 61.300 -0.043 0.000 1.114 106 I CB 1.706 39.732 38.000 0.044 0.000 1.293 106 I HN 0.409 nan 8.210 nan 0.000 0.449 107 I N 5.900 126.234 120.570 -0.393 0.000 2.447 107 I HA 0.489 4.658 4.170 -0.001 0.000 0.287 107 I C -0.475 175.369 176.117 -0.455 0.000 1.023 107 I CA -0.911 60.201 61.300 -0.313 0.000 1.083 107 I CB 1.961 39.820 38.000 -0.236 0.000 1.245 107 I HN 0.565 nan 8.210 nan 0.000 0.434 108 V N 2.659 122.421 119.914 -0.254 0.000 2.914 108 V HA 0.929 5.049 4.120 -0.001 0.000 0.314 108 V C -0.114 175.932 176.094 -0.080 0.000 1.084 108 V CA -0.741 61.432 62.300 -0.211 0.000 0.963 108 V CB 1.763 33.466 31.823 -0.199 0.000 1.025 108 V HN 0.736 nan 8.190 nan 0.000 0.432 109 A N 1.882 124.682 122.820 -0.033 0.000 2.301 109 A HA 0.781 5.101 4.320 -0.001 0.000 0.312 109 A C -0.093 177.425 177.584 -0.110 0.000 1.182 109 A CA -0.320 51.726 52.037 0.015 0.000 0.826 109 A CB 0.424 19.489 19.000 0.108 0.000 1.134 109 A HN 1.170 nan 8.150 nan 0.000 0.501 110 c N 1.316 119.813 118.600 -0.171 0.000 2.614 110 c HA 0.928 5.497 4.570 -0.001 0.000 0.320 110 c C -0.130 173.642 174.090 -0.529 0.000 1.200 110 c CA -0.401 55.605 56.329 -0.538 0.000 1.700 110 c CB 1.136 43.015 42.510 -1.052 0.000 2.275 110 c HN 1.035 nan 8.230 nan 0.000 0.492 111 E N 0.506 120.404 120.200 -0.502 0.000 2.409 111 E HA 0.580 4.930 4.350 -0.001 0.000 0.280 111 E C -0.365 176.245 176.600 0.016 0.000 1.079 111 E CA -0.183 56.161 56.400 -0.093 0.000 0.840 111 E CB 1.031 30.730 29.700 -0.002 0.000 1.309 111 E HN 1.727 nan 8.360 nan 0.000 0.447 112 G N 1.106 110.001 108.800 0.159 0.000 2.728 112 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.294 112 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.294 112 G C -1.117 173.871 174.900 0.146 0.000 1.342 112 G CA -0.257 44.910 45.100 0.113 0.000 0.866 112 G HN 0.901 nan 8.290 nan 0.000 0.534 113 N N 0.857 119.603 118.700 0.077 0.000 2.549 113 N HA 0.521 5.260 4.740 -0.001 0.000 0.281 113 N C -1.801 173.730 175.510 0.035 0.000 1.084 113 N CA -1.029 52.055 53.050 0.058 0.000 0.862 113 N CB 1.340 39.847 38.487 0.033 0.000 1.333 113 N HN 0.735 nan 8.380 nan 0.000 0.523 114 P HA -0.022 nan 4.420 nan 0.000 0.269 114 P C -1.126 176.222 177.300 0.081 0.000 1.215 114 P CA 0.010 63.136 63.100 0.044 0.000 0.780 114 P CB 0.663 32.373 31.700 0.018 0.000 0.898 115 Y N 2.656 122.912 120.300 -0.072 0.000 2.640 115 Y HA 0.310 4.859 4.550 -0.001 0.000 0.355 115 Y C 0.280 176.099 175.900 -0.135 0.000 1.088 115 Y CA -0.395 57.646 58.100 -0.099 0.000 1.443 115 Y CB -0.367 38.022 38.460 -0.119 0.000 1.224 115 Y HN 0.246 nan 8.280 nan 0.000 0.516 116 V N 3.902 123.654 119.914 -0.270 0.000 3.126 116 V HA 0.760 4.880 4.120 -0.001 0.000 0.314 116 V C -2.924 172.904 176.094 -0.443 0.000 1.138 116 V CA -3.433 58.680 62.300 -0.312 0.000 1.034 116 V CB 1.989 33.705 31.823 -0.179 0.000 1.075 116 V HN 0.430 nan 8.190 nan 0.000 0.442 117 P HA 0.302 nan 4.420 nan 0.000 0.271 117 P C 0.395 177.282 177.300 -0.689 0.000 1.220 117 P CA 0.281 62.888 63.100 -0.821 0.000 0.768 117 P CB 1.009 31.829 31.700 -1.467 0.000 0.848 118 V N -0.321 119.388 119.914 -0.342 0.000 3.451 118 V HA 0.398 4.518 4.120 -0.001 0.000 0.288 118 V C -0.061 176.224 176.094 0.319 0.000 1.502 118 V CA 0.288 62.598 62.300 0.016 0.000 1.026 118 V CB -0.640 31.189 31.823 0.011 0.000 0.840 118 V HN 0.524 nan 8.190 nan 0.000 0.437 119 H N -0.152 119.030 119.070 0.187 0.000 3.038 119 H HA 0.590 5.145 4.556 -0.001 0.000 0.362 119 H C -2.025 173.485 175.328 0.303 0.000 1.167 119 H CA -0.982 55.245 56.048 0.299 0.000 1.197 119 H CB 2.021 31.859 29.762 0.128 0.000 1.840 119 H HN 0.146 nan 8.280 nan 0.000 0.540 120 F N 4.396 124.008 119.950 -0.563 0.000 2.361 120 F HA 0.234 4.760 4.527 -0.001 0.000 0.364 120 F C 0.545 175.895 175.800 -0.749 0.000 1.120 120 F CA -0.304 57.359 58.000 -0.561 0.000 1.102 120 F CB 0.931 39.340 39.000 -0.986 0.000 1.183 120 F HN 0.767 nan 8.300 nan 0.000 0.476 121 D N 3.655 123.667 120.400 -0.646 0.000 2.149 121 D HA 0.354 4.993 4.640 -0.001 0.000 0.206 121 D C 0.008 176.193 176.300 -0.191 0.000 0.967 121 D CA 1.376 55.207 54.000 -0.282 0.000 0.848 121 D CB 0.420 41.148 40.800 -0.120 0.000 0.998 121 D HN 0.632 nan 8.370 nan 0.000 0.474 122 A N -1.345 121.225 122.820 -0.417 0.000 2.415 122 A HA 0.541 4.860 4.320 -0.001 0.000 0.294 122 A C -1.361 176.116 177.584 -0.178 0.000 1.019 122 A CA -0.205 51.762 52.037 -0.116 0.000 0.603 122 A CB 0.377 19.355 19.000 -0.036 0.000 1.382 122 A HN 0.221 nan 8.150 nan 0.000 0.483 123 S N -0.790 114.950 115.700 0.067 0.000 2.568 123 S HA 0.904 5.374 4.470 -0.001 0.000 0.293 123 S C -0.692 173.955 174.600 0.079 0.000 1.089 123 S CA -0.371 57.887 58.200 0.097 0.000 0.945 123 S CB 1.506 64.833 63.200 0.212 0.000 1.077 123 S HN 1.728 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.369 62.300 0.114 0.000 1.235 124 V CB 0.000 31.870 31.823 0.078 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556