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 1eic_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHA 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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 1.518 121.723 120.200 0.009 0.000 2.301 2 E HA 0.256 4.606 4.350 -0.000 0.000 0.275 2 E C -0.596 176.010 176.600 0.010 0.000 1.030 2 E CA -0.564 55.841 56.400 0.009 0.000 0.852 2 E CB 0.946 30.651 29.700 0.009 0.000 1.060 2 E HN 0.642 nan 8.360 nan 0.000 0.401 3 T N 0.743 115.301 114.554 0.008 0.000 2.860 3 T HA 0.266 4.615 4.350 -0.000 0.000 0.299 3 T C 1.194 175.894 174.700 0.000 0.000 1.045 3 T CA -0.108 61.994 62.100 0.002 0.000 1.071 3 T CB 1.545 70.413 68.868 -0.001 0.000 0.985 3 T HN 0.500 nan 8.240 nan 0.000 0.537 4 A N 1.954 124.763 122.820 -0.018 0.000 1.908 4 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 4 A C 2.669 180.238 177.584 -0.025 0.000 1.181 4 A CA 1.941 53.950 52.037 -0.047 0.000 0.627 4 A CB -1.548 17.383 19.000 -0.114 0.000 0.818 4 A HN 1.282 nan 8.150 nan 0.000 0.445 5 A N -0.248 122.553 122.820 -0.031 0.000 1.902 5 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 5 A C 2.507 180.135 177.584 0.074 0.000 1.181 5 A CA 2.127 54.159 52.037 -0.009 0.000 0.623 5 A CB -1.001 17.975 19.000 -0.040 0.000 0.818 5 A HN 1.083 nan 8.150 nan 0.000 0.443 6 A N -0.301 122.546 122.820 0.046 0.000 1.930 6 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 6 A C 2.118 179.736 177.584 0.056 0.000 1.175 6 A CA 1.960 54.027 52.037 0.050 0.000 0.627 6 A CB -0.418 18.597 19.000 0.026 0.000 0.815 6 A HN 0.570 nan 8.150 nan 0.000 0.443 7 K N -1.406 119.024 120.400 0.050 0.000 2.057 7 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 7 K C 1.781 178.399 176.600 0.030 0.000 1.050 7 K CA 1.600 57.904 56.287 0.027 0.000 0.935 7 K CB -0.351 32.167 32.500 0.030 0.000 0.715 7 K HN 0.385 nan 8.250 nan 0.000 0.439 8 F N 2.217 122.153 119.950 -0.023 0.000 2.134 8 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 8 F C 1.749 177.571 175.800 0.036 0.000 1.097 8 F CA 1.800 59.830 58.000 0.050 0.000 1.264 8 F CB -0.046 38.977 39.000 0.037 0.000 1.001 8 F HN 0.146 nan 8.300 nan 0.000 0.479 9 E N -0.031 120.301 120.200 0.221 0.000 2.051 9 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 9 E C 2.346 178.940 176.600 -0.010 0.000 0.991 9 E CA 1.432 57.910 56.400 0.130 0.000 0.799 9 E CB -0.319 29.463 29.700 0.136 0.000 0.748 9 E HN 0.385 nan 8.360 nan 0.000 0.449 10 R N 0.892 121.374 120.500 -0.030 0.000 2.081 10 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 10 R C 2.136 178.374 176.300 -0.104 0.000 1.131 10 R CA 1.606 57.682 56.100 -0.041 0.000 0.960 10 R CB 0.038 30.317 30.300 -0.035 0.000 0.856 10 R HN 0.208 nan 8.270 nan 0.000 0.436 11 Q N -1.361 118.247 119.800 -0.320 0.000 2.245 11 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 11 Q C 0.933 176.357 176.000 -0.960 0.000 0.955 11 Q CA 0.872 56.286 55.803 -0.648 0.000 0.870 11 Q CB 0.382 28.559 28.738 -0.935 0.000 0.945 11 Q HN 0.595 nan 8.270 nan 0.000 0.461 12 H N -1.946 116.842 119.070 -0.469 0.000 3.058 12 H HA 0.251 4.807 4.556 -0.001 0.000 0.266 12 H C 0.032 175.246 175.328 -0.191 0.000 1.135 12 H CA 0.012 55.739 56.048 -0.534 0.000 1.174 12 H CB 0.840 30.029 29.762 -0.956 0.000 1.581 12 H HN 0.092 nan 8.280 nan 0.000 0.553 13 M N 1.378 121.008 119.600 0.051 0.000 2.180 13 M HA 0.223 4.702 4.480 -0.000 0.000 0.350 13 M C -0.496 175.902 176.300 0.164 0.000 1.125 13 M CA -0.249 55.120 55.300 0.115 0.000 1.031 13 M CB 1.636 34.299 32.600 0.104 0.000 1.623 13 M HN -0.032 nan 8.290 nan 0.000 0.451 14 D N 1.165 121.651 120.400 0.142 0.000 2.586 14 D HA 0.288 4.928 4.640 -0.000 0.000 0.254 14 D C -0.028 176.396 176.300 0.206 0.000 1.248 14 D CA -0.021 54.069 54.000 0.150 0.000 0.843 14 D CB 0.729 41.630 40.800 0.170 0.000 1.332 14 D HN 0.432 nan 8.370 nan 0.000 0.523 15 S N -0.477 115.304 115.700 0.135 0.000 2.562 15 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 15 S C 1.922 176.581 174.600 0.098 0.000 0.975 15 S CA 0.527 58.800 58.200 0.122 0.000 0.918 15 S CB 0.084 63.334 63.200 0.085 0.000 0.772 15 S HN 0.499 nan 8.310 nan 0.000 0.531 16 S N 1.602 117.355 115.700 0.088 0.000 2.515 16 S HA -0.018 4.451 4.470 -0.000 0.000 0.231 16 S C 0.913 175.536 174.600 0.039 0.000 0.987 16 S CA 0.546 58.776 58.200 0.052 0.000 0.936 16 S CB -0.572 62.648 63.200 0.033 0.000 0.766 16 S HN 0.572 nan 8.310 nan 0.000 0.528 17 T N -1.056 113.531 114.554 0.055 0.000 2.893 17 T HA 0.589 4.939 4.350 -0.000 0.000 0.293 17 T C 0.741 175.379 174.700 -0.104 0.000 1.027 17 T CA -0.151 61.925 62.100 -0.040 0.000 0.988 17 T CB 1.866 70.686 68.868 -0.080 0.000 1.043 17 T HN 0.132 nan 8.240 nan 0.000 0.461 18 S N 1.201 116.823 115.700 -0.131 0.000 2.461 18 S HA 0.514 4.983 4.470 -0.000 0.000 0.228 18 S C 0.893 175.340 174.600 -0.256 0.000 1.005 18 S CA 0.132 58.266 58.200 -0.110 0.000 0.942 18 S CB -0.400 62.761 63.200 -0.066 0.000 0.776 18 S HN 1.658 nan 8.310 nan 0.000 0.514 19 A N -0.084 122.449 122.820 -0.478 0.000 2.583 19 A HA 0.730 5.050 4.320 -0.000 0.000 0.292 19 A C -0.966 176.250 177.584 -0.615 0.000 1.045 19 A CA -0.466 51.211 52.037 -0.600 0.000 0.672 19 A CB 0.111 18.959 19.000 -0.253 0.000 1.283 19 A HN 0.990 nan 8.150 nan 0.000 0.419 20 A N 1.101 123.546 122.820 -0.626 0.000 2.437 20 A HA 0.521 4.840 4.320 -0.000 0.000 0.303 20 A C 0.940 178.378 177.584 -0.243 0.000 1.324 20 A CA 0.501 52.189 52.037 -0.582 0.000 0.983 20 A CB -0.700 17.827 19.000 -0.788 0.000 1.142 20 A HN 2.005 nan 8.150 nan 0.000 0.541 21 S N 1.759 117.373 115.700 -0.143 0.000 2.602 21 S HA 0.454 4.924 4.470 -0.000 0.000 0.246 21 S C 0.041 174.630 174.600 -0.018 0.000 1.009 21 S CA 0.120 58.278 58.200 -0.071 0.000 1.052 21 S CB -0.492 62.670 63.200 -0.062 0.000 0.778 21 S HN 0.646 nan 8.310 nan 0.000 0.455 22 S N 0.433 116.140 115.700 0.011 0.000 2.537 22 S HA 0.321 4.791 4.470 -0.000 0.000 0.271 22 S C 0.541 175.190 174.600 0.082 0.000 1.148 22 S CA -0.414 57.814 58.200 0.048 0.000 0.868 22 S CB 1.508 64.745 63.200 0.062 0.000 1.115 22 S HN 0.406 nan 8.310 nan 0.000 0.461 23 S N 1.224 116.964 115.700 0.067 0.000 2.474 23 S HA -0.085 4.384 4.470 -0.000 0.000 0.235 23 S C 0.669 175.332 174.600 0.106 0.000 0.997 23 S CA 1.052 59.301 58.200 0.082 0.000 0.949 23 S CB -0.614 62.621 63.200 0.058 0.000 0.766 23 S HN 0.716 nan 8.310 nan 0.000 0.517 24 N N -0.257 118.500 118.700 0.096 0.000 2.336 24 N HA 0.178 4.918 4.740 -0.000 0.000 0.189 24 N C 0.993 176.550 175.510 0.078 0.000 1.113 24 N CA 0.118 53.216 53.050 0.080 0.000 0.858 24 N CB -0.186 38.327 38.487 0.043 0.000 0.970 24 N HN 0.462 nan 8.380 nan 0.000 0.471 25 Y N 1.202 121.501 120.300 -0.002 0.000 2.069 25 Y HA -0.399 4.151 4.550 -0.001 0.000 0.278 25 Y C 2.120 177.993 175.900 -0.046 0.000 1.175 25 Y CA 1.603 59.684 58.100 -0.032 0.000 1.134 25 Y CB -0.505 37.943 38.460 -0.021 0.000 0.965 25 Y HN 0.101 nan 8.280 nan 0.000 0.498 26 c N 0.847 119.525 118.600 0.130 0.000 2.425 26 c HA -0.175 4.395 4.570 -0.000 0.000 0.277 26 c C 2.513 176.527 174.090 -0.126 0.000 1.280 26 c CA 1.255 57.587 56.329 0.005 0.000 1.744 26 c CB -1.425 41.195 42.510 0.183 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 N N 0.827 119.539 118.700 0.020 0.000 2.104 27 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 27 N C 1.801 177.276 175.510 -0.057 0.000 1.024 27 N CA 1.404 54.493 53.050 0.066 0.000 0.853 27 N CB -0.505 38.041 38.487 0.099 0.000 1.008 27 N HN 0.669 nan 8.380 nan 0.000 0.424 28 Q N -0.382 119.336 119.800 -0.136 0.000 2.046 28 Q HA 0.049 4.389 4.340 -0.000 0.000 0.200 28 Q C 1.945 177.778 176.000 -0.278 0.000 0.975 28 Q CA 0.912 56.605 55.803 -0.185 0.000 0.836 28 Q CB -0.050 28.569 28.738 -0.198 0.000 0.896 28 Q HN 0.277 nan 8.270 nan 0.000 0.428 29 M N -0.101 119.209 119.600 -0.483 0.000 2.132 29 M HA -0.078 4.401 4.480 -0.000 0.000 0.263 29 M C 2.069 178.200 176.300 -0.282 0.000 1.065 29 M CA 1.264 56.210 55.300 -0.590 0.000 1.122 29 M CB -0.588 31.275 32.600 -1.230 0.000 1.365 29 M HN 0.309 nan 8.290 nan 0.000 0.411 30 M N 0.010 119.480 119.600 -0.215 0.000 2.213 30 M HA -0.173 4.306 4.480 -0.000 0.000 0.263 30 M C 2.071 178.332 176.300 -0.065 0.000 1.062 30 M CA 1.477 56.688 55.300 -0.148 0.000 1.105 30 M CB -1.248 31.053 32.600 -0.499 0.000 1.385 30 M HN 0.281 nan 8.290 nan 0.000 0.417 31 K N 0.576 120.936 120.400 -0.067 0.000 2.044 31 K HA -0.072 4.247 4.320 -0.000 0.000 0.204 31 K C 2.074 178.652 176.600 -0.037 0.000 1.049 31 K CA 1.784 58.059 56.287 -0.020 0.000 0.945 31 K CB -0.140 32.350 32.500 -0.016 0.000 0.724 31 K HN 0.265 nan 8.250 nan 0.000 0.440 32 S N 0.112 115.764 115.700 -0.079 0.000 2.402 32 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 32 S C 1.728 176.295 174.600 -0.056 0.000 1.021 32 S CA 0.327 58.481 58.200 -0.076 0.000 0.974 32 S CB -0.176 62.955 63.200 -0.116 0.000 0.800 32 S HN 0.223 nan 8.310 nan 0.000 0.484 33 R N 1.758 122.230 120.500 -0.047 0.000 2.320 33 R HA 0.255 4.595 4.340 -0.000 0.000 0.211 33 R C -0.142 176.157 176.300 -0.002 0.000 0.931 33 R CA 0.165 56.261 56.100 -0.007 0.000 1.071 33 R CB -1.636 28.706 30.300 0.070 0.000 1.025 33 R HN 0.696 nan 8.270 nan 0.000 0.495 34 N N 0.303 119.002 118.700 -0.002 0.000 2.758 34 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 34 N C -0.047 175.471 175.510 0.015 0.000 1.076 34 N CA 0.155 53.211 53.050 0.011 0.000 0.696 34 N CB -1.148 37.342 38.487 0.006 0.000 0.979 34 N HN 0.187 nan 8.380 nan 0.000 0.550 35 L N -0.437 120.796 121.223 0.018 0.000 2.667 35 L HA 0.137 4.477 4.340 -0.000 0.000 0.232 35 L C 1.451 178.365 176.870 0.074 0.000 1.138 35 L CA 0.731 55.580 54.840 0.016 0.000 0.921 35 L CB 0.105 42.151 42.059 -0.023 0.000 1.180 35 L HN 0.367 nan 8.230 nan 0.000 0.487 36 T N -4.382 110.238 114.554 0.110 0.000 3.296 36 T HA 0.236 4.586 4.350 -0.000 0.000 0.285 36 T C 0.301 175.155 174.700 0.257 0.000 1.014 36 T CA -0.547 61.676 62.100 0.204 0.000 0.920 36 T CB -0.011 69.004 68.868 0.245 0.000 1.143 36 T HN -0.013 nan 8.240 nan 0.000 0.522 37 K N 1.743 122.232 120.400 0.148 0.000 2.234 37 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 37 K C -0.117 176.509 176.600 0.044 0.000 1.039 37 K CA -0.450 55.926 56.287 0.148 0.000 0.928 37 K CB 0.901 33.445 32.500 0.074 0.000 1.039 37 K HN 0.008 nan 8.250 nan 0.000 0.470 38 D N 0.452 120.885 120.400 0.056 0.000 2.462 38 D HA -0.249 4.391 4.640 -0.000 0.000 0.172 38 D C -0.021 175.720 176.300 -0.932 0.000 1.218 38 D CA 1.882 55.714 54.000 -0.280 0.000 1.131 38 D CB -0.516 40.205 40.800 -0.131 0.000 1.155 38 D HN 0.734 nan 8.370 nan 0.000 0.443 39 R N -1.081 118.963 120.500 -0.760 0.000 2.824 39 R HA 0.477 4.817 4.340 -0.000 0.000 0.267 39 R C -1.792 174.437 176.300 -0.120 0.000 1.035 39 R CA -0.504 55.215 56.100 -0.635 0.000 0.887 39 R CB 0.389 30.480 30.300 -0.348 0.000 1.262 39 R HN 0.066 nan 8.270 nan 0.000 0.487 40 c N 3.248 121.866 118.600 0.030 0.000 2.464 40 c HA 0.319 4.889 4.570 -0.000 0.000 0.370 40 c C 0.362 174.533 174.090 0.135 0.000 1.267 40 c CA -0.419 56.012 56.329 0.169 0.000 1.781 40 c CB -0.210 42.377 42.510 0.128 0.000 2.431 40 c HN 0.763 nan 8.230 nan 0.000 0.556 41 K N 4.856 125.367 120.400 0.186 0.000 2.436 41 K HA 0.063 4.383 4.320 -0.000 0.000 0.282 41 K C -1.493 175.237 176.600 0.216 0.000 1.044 41 K CA -0.709 55.657 56.287 0.133 0.000 1.028 41 K CB 0.699 33.248 32.500 0.081 0.000 0.919 41 K HN 0.353 nan 8.250 nan 0.000 0.474 42 P HA -0.150 nan 4.420 nan 0.000 0.215 42 P C -0.524 176.876 177.300 0.168 0.000 1.157 42 P CA 0.734 63.899 63.100 0.107 0.000 0.868 42 P CB 0.282 32.010 31.700 0.045 0.000 0.788 43 V N -0.662 119.328 119.914 0.127 0.000 2.808 43 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 43 V C -0.610 175.509 176.094 0.042 0.000 1.099 43 V CA -0.765 61.598 62.300 0.105 0.000 0.920 43 V CB 2.382 34.242 31.823 0.062 0.000 1.014 43 V HN 0.082 nan 8.190 nan 0.000 0.425 44 N N 1.300 119.999 118.700 -0.001 0.000 2.516 44 N HA 0.351 5.090 4.740 -0.000 0.000 0.268 44 N C -1.470 173.926 175.510 -0.189 0.000 1.096 44 N CA -0.272 52.703 53.050 -0.126 0.000 0.954 44 N CB 2.603 40.923 38.487 -0.277 0.000 1.676 44 N HN 0.637 nan 8.380 nan 0.000 0.490 45 T N 2.666 117.110 114.554 -0.183 0.000 2.824 45 T HA 0.554 4.903 4.350 -0.000 0.000 0.280 45 T C -0.839 173.675 174.700 -0.309 0.000 0.995 45 T CA -0.161 61.839 62.100 -0.167 0.000 1.009 45 T CB 0.564 69.367 68.868 -0.109 0.000 0.955 45 T HN 0.244 nan 8.240 nan 0.000 0.452 46 F N 1.519 121.460 119.950 -0.014 0.000 2.458 46 F HA 0.554 5.081 4.527 -0.000 0.000 0.336 46 F C -0.065 175.542 175.800 -0.323 0.000 1.114 46 F CA -1.046 56.889 58.000 -0.109 0.000 0.987 46 F CB 1.547 40.541 39.000 -0.011 0.000 1.130 46 F HN 0.179 nan 8.300 nan 0.000 0.458 47 V N 3.495 123.345 119.914 -0.107 0.000 2.370 47 V HA 0.231 4.351 4.120 -0.000 0.000 0.279 47 V C -0.142 175.825 176.094 -0.213 0.000 1.029 47 V CA -0.841 61.355 62.300 -0.174 0.000 0.870 47 V CB 0.909 32.718 31.823 -0.023 0.000 0.984 47 V HN 0.615 nan 8.190 nan 0.000 0.451 48 H N 4.341 123.456 119.070 0.074 0.000 2.588 48 H HA 0.510 5.066 4.556 -0.000 0.000 0.223 48 H C -0.200 175.150 175.328 0.038 0.000 1.804 48 H CA -0.177 55.900 56.048 0.048 0.000 1.269 48 H CB 0.182 29.948 29.762 0.007 0.000 1.670 48 H HN 0.644 nan 8.280 nan 0.000 0.539 49 E N 0.568 120.836 120.200 0.113 0.000 2.449 49 E HA 0.191 4.541 4.350 -0.000 0.000 0.278 49 E C -0.129 176.518 176.600 0.078 0.000 0.992 49 E CA -0.780 55.671 56.400 0.085 0.000 0.807 49 E CB 1.830 31.569 29.700 0.065 0.000 1.350 49 E HN 0.364 nan 8.360 nan 0.000 0.462 50 S N 0.150 115.888 115.700 0.063 0.000 2.573 50 S HA 0.015 4.485 4.470 -0.000 0.000 0.277 50 S C 1.208 175.845 174.600 0.062 0.000 1.346 50 S CA -0.479 57.755 58.200 0.057 0.000 1.034 50 S CB 0.564 63.789 63.200 0.043 0.000 0.879 50 S HN 0.553 nan 8.310 nan 0.000 0.528 51 L N 2.550 123.810 121.223 0.063 0.000 2.079 51 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 51 L C 2.559 179.456 176.870 0.044 0.000 1.081 51 L CA 2.376 57.258 54.840 0.070 0.000 0.752 51 L CB -1.577 40.521 42.059 0.065 0.000 0.896 51 L HN 0.954 nan 8.230 nan 0.000 0.433 52 A N -0.865 121.974 122.820 0.031 0.000 1.902 52 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 52 A C 2.017 179.607 177.584 0.011 0.000 1.181 52 A CA 1.934 53.980 52.037 0.015 0.000 0.623 52 A CB -0.866 18.143 19.000 0.016 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.443 53 D N -0.550 119.864 120.400 0.024 0.000 2.144 53 D HA -0.085 4.554 4.640 -0.000 0.000 0.199 53 D C 2.007 178.315 176.300 0.014 0.000 0.984 53 D CA 1.302 55.316 54.000 0.023 0.000 0.834 53 D CB -0.225 40.596 40.800 0.036 0.000 0.955 53 D HN 0.212 nan 8.370 nan 0.000 0.465 54 V N 0.482 120.415 119.914 0.031 0.000 2.379 54 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 54 V C 2.352 178.422 176.094 -0.039 0.000 1.044 54 V CA 1.389 63.709 62.300 0.034 0.000 1.036 54 V CB -0.437 31.461 31.823 0.125 0.000 0.664 54 V HN 0.189 nan 8.190 nan 0.000 0.453 55 Q N -0.011 119.760 119.800 -0.049 0.000 2.124 55 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 55 Q C 2.356 178.282 176.000 -0.124 0.000 0.977 55 Q CA 1.630 57.366 55.803 -0.111 0.000 0.850 55 Q CB -0.405 28.288 28.738 -0.074 0.000 0.901 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.325 123.097 122.820 -0.080 0.000 2.070 56 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 56 A C 2.207 179.710 177.584 -0.136 0.000 1.159 56 A CA 0.979 52.966 52.037 -0.083 0.000 0.656 56 A CB -0.453 18.524 19.000 -0.038 0.000 0.800 56 A HN 0.220 nan 8.150 nan 0.000 0.453 57 V N -1.003 118.825 119.914 -0.143 0.000 2.594 57 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 57 V C 2.301 178.235 176.094 -0.266 0.000 1.069 57 V CA 1.731 63.928 62.300 -0.172 0.000 1.082 57 V CB -1.156 30.608 31.823 -0.097 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N 0.752 119.134 118.600 -0.363 0.000 2.443 58 c HA -0.035 4.535 4.570 -0.000 0.000 0.290 58 c C 2.405 176.031 174.090 -0.773 0.000 1.476 58 c CA 1.168 57.084 56.329 -0.688 0.000 1.772 58 c CB -1.529 40.666 42.510 -0.525 0.000 1.714 58 c HN 0.737 nan 8.230 nan 0.000 0.562 59 S N -1.693 113.772 115.700 -0.393 0.000 2.749 59 S HA 0.245 4.715 4.470 -0.000 0.000 0.246 59 S C 0.252 174.780 174.600 -0.121 0.000 1.023 59 S CA -0.435 57.636 58.200 -0.216 0.000 1.012 59 S CB 0.027 63.168 63.200 -0.098 0.000 0.942 59 S HN 0.687 nan 8.310 nan 0.000 0.531 60 Q N 1.025 120.701 119.800 -0.206 0.000 3.042 60 Q HA 0.436 4.776 4.340 -0.000 0.000 0.201 60 Q C -0.627 175.323 176.000 -0.084 0.000 1.156 60 Q CA -0.872 54.657 55.803 -0.457 0.000 0.440 60 Q CB 0.105 28.260 28.738 -0.971 0.000 5.406 60 Q HN 0.143 nan 8.270 nan 0.000 0.316 61 K N 2.195 122.488 120.400 -0.177 0.000 2.363 61 K HA 0.039 4.358 4.320 -0.000 0.000 0.289 61 K C -0.732 175.910 176.600 0.071 0.000 1.063 61 K CA 0.107 56.465 56.287 0.118 0.000 0.967 61 K CB -0.164 32.426 32.500 0.150 0.000 0.987 61 K HN 0.259 nan 8.250 nan 0.000 0.473 62 N N 3.463 122.173 118.700 0.017 0.000 2.452 62 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 62 N C -1.101 174.273 175.510 -0.228 0.000 1.175 62 N CA -0.243 52.606 53.050 -0.334 0.000 0.945 62 N CB 0.395 38.755 38.487 -0.213 0.000 1.063 62 N HN 0.312 nan 8.380 nan 0.000 0.472 63 V N 0.431 120.173 119.914 -0.288 0.000 3.130 63 V HA 0.906 5.026 4.120 -0.000 0.000 0.310 63 V C 0.050 176.049 176.094 -0.158 0.000 1.158 63 V CA -1.419 60.786 62.300 -0.159 0.000 1.029 63 V CB 1.035 32.798 31.823 -0.100 0.000 1.057 63 V HN 0.678 nan 8.190 nan 0.000 0.436 64 A N 0.878 123.639 122.820 -0.098 0.000 2.407 64 A HA 0.570 4.890 4.320 -0.000 0.000 0.248 64 A C 0.433 177.977 177.584 -0.066 0.000 1.082 64 A CA -0.034 51.957 52.037 -0.077 0.000 0.785 64 A CB -0.122 18.847 19.000 -0.051 0.000 1.020 64 A HN 1.184 nan 8.150 nan 0.000 0.489 65 c N 1.397 119.964 118.600 -0.054 0.000 2.403 65 c HA 0.325 4.895 4.570 -0.000 0.000 0.361 65 c C 2.336 176.408 174.090 -0.030 0.000 1.274 65 c CA -0.199 56.108 56.329 -0.037 0.000 2.433 65 c CB 0.997 43.493 42.510 -0.025 0.000 2.323 65 c HN 1.063 nan 8.230 nan 0.000 0.614 66 K N 1.622 122.006 120.400 -0.026 0.000 2.103 66 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 66 K C 1.031 177.617 176.600 -0.023 0.000 1.048 66 K CA 2.464 58.737 56.287 -0.024 0.000 0.930 66 K CB -0.461 32.025 32.500 -0.024 0.000 0.716 66 K HN 0.782 nan 8.250 nan 0.000 0.444 67 N N 0.163 118.848 118.700 -0.025 0.000 2.461 67 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 67 N C 1.165 176.665 175.510 -0.018 0.000 1.134 67 N CA 0.990 54.027 53.050 -0.022 0.000 0.878 67 N CB 0.432 38.904 38.487 -0.025 0.000 0.972 67 N HN 0.545 nan 8.380 nan 0.000 0.456 68 G N -0.826 107.962 108.800 -0.020 0.000 2.241 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 68 G C -0.076 174.813 174.900 -0.018 0.000 0.998 68 G CA 0.132 45.221 45.100 -0.019 0.000 0.621 68 G HN 0.485 nan 8.290 nan 0.000 0.519 69 Q N 0.384 120.176 119.800 -0.014 0.000 2.479 69 Q HA 0.387 4.727 4.340 -0.000 0.000 0.267 69 Q C 1.445 177.431 176.000 -0.024 0.000 1.071 69 Q CA 1.150 56.949 55.803 -0.007 0.000 0.935 69 Q CB 0.370 29.113 28.738 0.008 0.000 1.295 69 Q HN 0.563 nan 8.270 nan 0.000 0.476 70 T N -2.355 112.187 114.554 -0.021 0.000 3.215 70 T HA 0.070 4.420 4.350 -0.000 0.000 0.271 70 T C 0.335 174.990 174.700 -0.075 0.000 1.012 70 T CA -0.452 61.615 62.100 -0.055 0.000 0.899 70 T CB -0.130 68.714 68.868 -0.041 0.000 1.089 70 T HN 0.596 nan 8.240 nan 0.000 0.552 71 N N 0.464 119.150 118.700 -0.023 0.000 2.376 71 N HA 0.165 4.905 4.740 -0.000 0.000 0.249 71 N C -0.462 175.041 175.510 -0.012 0.000 1.140 71 N CA -0.456 52.632 53.050 0.063 0.000 0.870 71 N CB -0.710 37.882 38.487 0.175 0.000 1.124 71 N HN 0.290 nan 8.380 nan 0.000 0.505 72 c N 0.595 119.054 118.600 -0.234 0.000 2.365 72 c HA 0.607 5.177 4.570 -0.000 0.000 0.349 72 c C -0.750 173.023 174.090 -0.527 0.000 1.191 72 c CA -0.376 55.838 56.329 -0.191 0.000 2.114 72 c CB -0.197 42.249 42.510 -0.106 0.000 2.367 72 c HN 0.417 nan 8.230 nan 0.000 0.530 73 Y N 0.641 120.912 120.300 -0.049 0.000 2.492 73 Y HA 0.498 5.048 4.550 -0.001 0.000 0.346 73 Y C -0.094 175.765 175.900 -0.069 0.000 0.997 73 Y CA -0.534 57.529 58.100 -0.062 0.000 1.025 73 Y CB 1.218 39.626 38.460 -0.087 0.000 1.263 73 Y HN 0.608 nan 8.280 nan 0.000 0.454 74 Q N 2.016 121.844 119.800 0.047 0.000 2.307 74 Q HA 0.507 4.846 4.340 -0.000 0.000 0.262 74 Q C -0.616 175.381 176.000 -0.004 0.000 0.961 74 Q CA -0.871 54.946 55.803 0.024 0.000 0.882 74 Q CB 1.274 30.010 28.738 -0.003 0.000 1.264 74 Q HN 0.803 nan 8.270 nan 0.000 0.446 75 S N 3.304 119.032 115.700 0.046 0.000 2.549 75 S HA 0.008 4.478 4.470 -0.000 0.000 0.286 75 S C 0.442 175.160 174.600 0.198 0.000 1.314 75 S CA -0.292 57.934 58.200 0.043 0.000 1.062 75 S CB 0.327 63.583 63.200 0.094 0.000 0.865 75 S HN 0.661 nan 8.310 nan 0.000 0.498 76 Y N 2.346 122.738 120.300 0.154 0.000 2.224 76 Y HA 0.009 4.559 4.550 -0.001 0.000 0.289 76 Y C 1.920 177.973 175.900 0.255 0.000 1.146 76 Y CA 0.765 58.953 58.100 0.146 0.000 1.182 76 Y CB -0.975 37.539 38.460 0.090 0.000 0.983 76 Y HN 0.898 nan 8.280 nan 0.000 0.524 77 S N -0.680 115.229 115.700 0.348 0.000 2.681 77 S HA 0.487 4.957 4.470 -0.000 0.000 0.299 77 S C 0.152 174.722 174.600 -0.050 0.000 1.113 77 S CA -0.485 57.822 58.200 0.177 0.000 1.013 77 S CB 1.748 65.012 63.200 0.107 0.000 1.076 77 S HN 0.247 nan 8.310 nan 0.000 0.534 78 T N -0.006 114.368 114.554 -0.299 0.000 2.868 78 T HA 0.584 4.933 4.350 -0.000 0.000 0.292 78 T C -0.038 174.582 174.700 -0.134 0.000 1.028 78 T CA -0.591 61.268 62.100 -0.401 0.000 1.059 78 T CB -0.005 68.651 68.868 -0.353 0.000 0.991 78 T HN 0.707 nan 8.240 nan 0.000 0.531 79 M N 1.394 120.941 119.600 -0.088 0.000 2.572 79 M HA 0.395 4.875 4.480 -0.000 0.000 0.299 79 M C 0.009 176.309 176.300 0.000 0.000 1.205 79 M CA -0.925 54.363 55.300 -0.019 0.000 0.876 79 M CB 2.657 35.260 32.600 0.005 0.000 1.728 79 M HN 0.762 nan 8.290 nan 0.000 0.458 80 S N 2.317 118.041 115.700 0.041 0.000 2.505 80 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 80 S C -0.765 173.908 174.600 0.121 0.000 1.274 80 S CA -0.524 57.729 58.200 0.089 0.000 1.053 80 S CB -0.259 63.013 63.200 0.120 0.000 0.919 80 S HN 0.487 nan 8.310 nan 0.000 0.490 81 I N 1.815 122.448 120.570 0.104 0.000 3.095 81 I HA 0.746 4.916 4.170 -0.000 0.000 0.310 81 I C -0.820 175.345 176.117 0.079 0.000 1.196 81 I CA -0.523 60.786 61.300 0.015 0.000 0.985 81 I CB 2.202 40.191 38.000 -0.019 0.000 1.250 81 I HN 0.382 nan 8.210 nan 0.000 0.446 82 T N 1.945 116.530 114.554 0.052 0.000 2.881 82 T HA 0.447 4.796 4.350 -0.000 0.000 0.291 82 T C -1.360 173.430 174.700 0.151 0.000 0.990 82 T CA -0.425 61.745 62.100 0.117 0.000 0.976 82 T CB 0.971 69.900 68.868 0.102 0.000 0.970 82 T HN 0.561 nan 8.240 nan 0.000 0.438 83 D N 1.846 122.315 120.400 0.115 0.000 2.198 83 D HA 0.394 5.034 4.640 -0.000 0.000 0.245 83 D C -0.452 175.943 176.300 0.158 0.000 1.079 83 D CA -0.207 53.856 54.000 0.104 0.000 0.854 83 D CB 1.346 42.186 40.800 0.067 0.000 1.148 83 D HN 0.481 nan 8.370 nan 0.000 0.456 84 c N 3.073 121.769 118.600 0.159 0.000 2.322 84 c HA 0.540 5.110 4.570 -0.000 0.000 0.324 84 c C 0.364 174.608 174.090 0.258 0.000 1.284 84 c CA -0.788 55.665 56.329 0.206 0.000 1.606 84 c CB 0.446 43.024 42.510 0.115 0.000 2.251 84 c HN 0.372 nan 8.230 nan 0.000 0.502 85 R N 1.841 122.545 120.500 0.340 0.000 2.621 85 R HA 0.325 4.665 4.340 -0.000 0.000 0.284 85 R C -0.642 175.782 176.300 0.206 0.000 0.998 85 R CA -0.577 55.687 56.100 0.273 0.000 0.895 85 R CB 1.955 32.337 30.300 0.137 0.000 1.195 85 R HN 0.763 nan 8.270 nan 0.000 0.450 86 E N 1.661 121.861 120.200 -0.000 0.000 2.442 86 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 86 E C 0.177 176.698 176.600 -0.130 0.000 1.004 86 E CA 0.683 56.895 56.400 -0.314 0.000 0.928 86 E CB 0.818 30.346 29.700 -0.286 0.000 0.937 86 E HN 0.505 nan 8.360 nan 0.000 0.446 87 T N -0.482 113.986 114.554 -0.142 0.000 2.944 87 T HA 0.345 4.694 4.350 -0.000 0.000 0.284 87 T C 1.290 175.953 174.700 -0.062 0.000 1.010 87 T CA -0.390 61.674 62.100 -0.060 0.000 1.025 87 T CB 1.656 70.505 68.868 -0.032 0.000 1.079 87 T HN 0.429 nan 8.240 nan 0.000 0.516 88 G N 0.541 109.321 108.800 -0.033 0.000 2.462 88 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 88 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 88 G C 1.594 176.476 174.900 -0.030 0.000 1.121 88 G CA 0.954 46.037 45.100 -0.028 0.000 0.758 88 G HN 1.034 nan 8.290 nan 0.000 0.559 89 S N -0.547 115.135 115.700 -0.031 0.000 2.607 89 S HA 0.208 4.678 4.470 -0.000 0.000 0.224 89 S C 1.167 175.742 174.600 -0.041 0.000 0.969 89 S CA 0.432 58.615 58.200 -0.028 0.000 0.927 89 S CB 0.002 63.191 63.200 -0.019 0.000 0.772 89 S HN 0.162 nan 8.310 nan 0.000 0.533 90 S N 2.509 118.168 115.700 -0.069 0.000 2.505 90 S HA 0.343 4.812 4.470 -0.000 0.000 0.276 90 S C -0.571 173.999 174.600 -0.050 0.000 1.274 90 S CA -0.582 57.561 58.200 -0.094 0.000 1.053 90 S CB -0.100 62.982 63.200 -0.195 0.000 0.919 90 S HN 0.577 nan 8.310 nan 0.000 0.490 91 K N 4.525 124.911 120.400 -0.023 0.000 2.731 91 K HA 0.102 4.421 4.320 -0.000 0.000 0.257 91 K C -1.238 175.389 176.600 0.046 0.000 1.032 91 K CA -0.752 55.545 56.287 0.017 0.000 0.983 91 K CB 0.640 33.142 32.500 0.005 0.000 1.248 91 K HN 0.600 nan 8.250 nan 0.000 0.484 92 Y N 4.896 125.181 120.300 -0.025 0.000 2.805 92 Y HA -0.040 4.509 4.550 -0.000 0.000 0.337 92 Y C -1.129 174.769 175.900 -0.004 0.000 1.252 92 Y CA -0.508 57.587 58.100 -0.008 0.000 1.515 92 Y CB 0.629 39.088 38.460 -0.001 0.000 1.305 92 Y HN 0.517 nan 8.280 nan 0.000 0.600 93 P HA 0.041 nan 4.420 nan 0.000 0.255 93 P C -0.902 176.155 177.300 -0.406 0.000 1.427 93 P CA 0.495 62.877 63.100 -1.197 0.000 0.863 93 P CB 0.115 31.143 31.700 -1.119 0.000 1.444 94 N N 0.445 119.031 118.700 -0.191 0.000 2.908 94 N HA 0.101 4.840 4.740 -0.000 0.000 0.316 94 N C -0.242 175.250 175.510 -0.030 0.000 1.619 94 N CA -0.252 52.747 53.050 -0.085 0.000 1.045 94 N CB 0.054 38.501 38.487 -0.068 0.000 1.357 94 N HN 0.131 nan 8.380 nan 0.000 0.501 95 c N 1.158 119.766 118.600 0.013 0.000 2.634 95 c HA 0.438 5.008 4.570 -0.000 0.000 0.417 95 c C 1.162 175.237 174.090 -0.025 0.000 1.334 95 c CA -0.643 55.687 56.329 0.002 0.000 1.829 95 c CB -0.739 41.870 42.510 0.165 0.000 2.665 95 c HN 0.534 nan 8.230 nan 0.000 0.614 96 A N 2.711 125.411 122.820 -0.200 0.000 2.374 96 A HA 0.799 5.119 4.320 -0.000 0.000 0.305 96 A C -1.376 176.038 177.584 -0.283 0.000 1.053 96 A CA -0.383 51.590 52.037 -0.106 0.000 0.726 96 A CB 0.740 19.701 19.000 -0.066 0.000 1.229 96 A HN 0.806 nan 8.150 nan 0.000 0.431 97 Y N 0.692 121.022 120.300 0.050 0.000 2.512 97 Y HA 0.534 5.083 4.550 -0.001 0.000 0.348 97 Y C 0.246 176.188 175.900 0.070 0.000 0.990 97 Y CA -0.660 57.479 58.100 0.065 0.000 1.033 97 Y CB 2.284 40.795 38.460 0.086 0.000 1.259 97 Y HN 0.720 nan 8.280 nan 0.000 0.461 98 K N 1.225 121.762 120.400 0.229 0.000 2.172 98 K HA 0.461 4.781 4.320 -0.000 0.000 0.276 98 K C -1.011 175.705 176.600 0.193 0.000 1.013 98 K CA -0.296 56.088 56.287 0.161 0.000 0.913 98 K CB 0.819 33.384 32.500 0.109 0.000 1.055 98 K HN 0.695 nan 8.250 nan 0.000 0.461 99 T N 3.203 117.855 114.554 0.163 0.000 2.756 99 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 99 T C -0.975 173.789 174.700 0.105 0.000 0.985 99 T CA -0.422 61.779 62.100 0.170 0.000 0.955 99 T CB 1.216 70.195 68.868 0.186 0.000 0.930 99 T HN 0.537 nan 8.240 nan 0.000 0.451 100 T N 3.886 118.498 114.554 0.097 0.000 2.864 100 T HA 0.339 4.688 4.350 -0.000 0.000 0.310 100 T C -0.229 174.495 174.700 0.041 0.000 1.040 100 T CA -0.719 61.417 62.100 0.059 0.000 0.977 100 T CB 1.292 70.195 68.868 0.060 0.000 0.976 100 T HN 0.472 nan 8.240 nan 0.000 0.459 101 Q N 2.681 122.487 119.800 0.010 0.000 2.259 101 Q HA 0.724 5.064 4.340 -0.000 0.000 0.249 101 Q C -0.771 175.234 176.000 0.008 0.000 0.914 101 Q CA -0.238 55.562 55.803 -0.006 0.000 0.904 101 Q CB 0.844 29.550 28.738 -0.053 0.000 1.213 101 Q HN 0.852 nan 8.270 nan 0.000 0.428 102 A N 3.720 126.552 122.820 0.019 0.000 2.581 102 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 102 A C -1.583 176.008 177.584 0.011 0.000 1.119 102 A CA -1.000 51.044 52.037 0.013 0.000 0.670 102 A CB 1.396 20.405 19.000 0.016 0.000 1.280 102 A HN 0.816 nan 8.150 nan 0.000 0.425 103 N N 0.262 118.959 118.700 -0.004 0.000 2.491 103 N HA 0.592 5.332 4.740 -0.000 0.000 0.274 103 N C -1.169 174.310 175.510 -0.051 0.000 1.023 103 N CA -0.442 52.593 53.050 -0.024 0.000 0.902 103 N CB 1.631 40.100 38.487 -0.030 0.000 1.267 103 N HN 0.608 nan 8.380 nan 0.000 0.503 104 K N 0.068 120.428 120.400 -0.067 0.000 2.499 104 K HA 0.445 4.764 4.320 -0.000 0.000 0.277 104 K C -1.183 175.342 176.600 -0.125 0.000 1.025 104 K CA -0.941 55.294 56.287 -0.086 0.000 0.900 104 K CB 1.335 33.838 32.500 0.006 0.000 1.494 104 K HN 0.332 nan 8.250 nan 0.000 0.442 105 H N 1.112 120.199 119.070 0.028 0.000 2.683 105 H HA 0.253 4.809 4.556 -0.000 0.000 0.339 105 H C 0.036 175.375 175.328 0.018 0.000 1.081 105 H CA -0.215 55.851 56.048 0.030 0.000 1.432 105 H CB 0.665 30.449 29.762 0.038 0.000 1.462 105 H HN 0.517 nan 8.280 nan 0.000 0.557 106 I N 0.184 120.826 120.570 0.121 0.000 2.577 106 I HA 0.461 4.630 4.170 -0.000 0.000 0.305 106 I C -0.620 175.537 176.117 0.067 0.000 0.986 106 I CA -0.961 60.380 61.300 0.068 0.000 1.189 106 I CB 1.235 39.262 38.000 0.046 0.000 1.355 106 I HN 0.211 nan 8.210 nan 0.000 0.476 107 I N 5.626 126.222 120.570 0.042 0.000 2.439 107 I HA 0.473 4.643 4.170 -0.000 0.000 0.285 107 I C -0.293 175.845 176.117 0.035 0.000 1.021 107 I CA -0.444 60.876 61.300 0.034 0.000 1.091 107 I CB 1.883 39.892 38.000 0.016 0.000 1.242 107 I HN 0.576 nan 8.210 nan 0.000 0.439 108 V N 2.741 122.680 119.914 0.041 0.000 2.914 108 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 108 V C -0.165 175.944 176.094 0.025 0.000 1.084 108 V CA -0.941 61.374 62.300 0.025 0.000 0.963 108 V CB 1.712 33.495 31.823 -0.066 0.000 1.025 108 V HN 0.748 nan 8.190 nan 0.000 0.432 109 A N 1.690 124.517 122.820 0.012 0.000 2.301 109 A HA 0.792 5.112 4.320 -0.000 0.000 0.312 109 A C -0.124 177.380 177.584 -0.134 0.000 1.182 109 A CA -0.339 51.708 52.037 0.017 0.000 0.826 109 A CB 0.538 19.599 19.000 0.101 0.000 1.134 109 A HN 1.169 nan 8.150 nan 0.000 0.501 110 c N 0.881 119.369 118.600 -0.186 0.000 2.529 110 c HA 0.931 5.501 4.570 -0.000 0.000 0.329 110 c C 0.040 173.802 174.090 -0.545 0.000 1.194 110 c CA -0.402 55.584 56.329 -0.572 0.000 1.779 110 c CB 1.242 43.098 42.510 -1.091 0.000 2.322 110 c HN 1.023 nan 8.230 nan 0.000 0.500 111 E N 0.063 119.954 120.200 -0.515 0.000 2.401 111 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 111 E C -0.324 176.269 176.600 -0.012 0.000 1.039 111 E CA 0.330 56.664 56.400 -0.110 0.000 0.814 111 E CB 1.837 31.510 29.700 -0.045 0.000 1.275 111 E HN 1.580 nan 8.360 nan 0.000 0.448 112 G N 2.001 110.886 108.800 0.143 0.000 2.685 112 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.387 112 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.387 112 G C -1.010 173.972 174.900 0.136 0.000 1.324 112 G CA -0.194 44.964 45.100 0.097 0.000 0.878 112 G HN 0.729 nan 8.290 nan 0.000 0.527 113 N N 0.759 119.498 118.700 0.065 0.000 2.558 113 N HA 0.515 5.255 4.740 -0.000 0.000 0.285 113 N C -1.938 173.586 175.510 0.023 0.000 1.112 113 N CA -1.068 52.011 53.050 0.048 0.000 0.857 113 N CB 1.349 39.851 38.487 0.025 0.000 1.376 113 N HN 0.703 nan 8.380 nan 0.000 0.526 114 P HA -0.027 nan 4.420 nan 0.000 0.268 114 P C -1.146 176.193 177.300 0.066 0.000 1.208 114 P CA 0.065 63.184 63.100 0.032 0.000 0.777 114 P CB 0.552 32.255 31.700 0.005 0.000 0.875 115 Y N 2.641 122.892 120.300 -0.083 0.000 2.613 115 Y HA 0.329 4.878 4.550 -0.000 0.000 0.354 115 Y C 0.193 176.005 175.900 -0.147 0.000 1.063 115 Y CA -0.481 57.555 58.100 -0.108 0.000 1.384 115 Y CB -0.306 38.083 38.460 -0.119 0.000 1.199 115 Y HN 0.232 nan 8.280 nan 0.000 0.517 116 V N 3.929 123.666 119.914 -0.295 0.000 3.126 116 V HA 0.760 4.880 4.120 -0.000 0.000 0.314 116 V C -2.885 172.915 176.094 -0.491 0.000 1.138 116 V CA -3.418 58.675 62.300 -0.345 0.000 1.034 116 V CB 1.900 33.596 31.823 -0.213 0.000 1.075 116 V HN 0.446 nan 8.190 nan 0.000 0.442 117 P HA 0.272 nan 4.420 nan 0.000 0.267 117 P C 0.422 177.239 177.300 -0.807 0.000 1.205 117 P CA 0.304 62.883 63.100 -0.868 0.000 0.765 117 P CB 0.938 31.763 31.700 -1.458 0.000 0.828 118 V N -0.589 118.992 119.914 -0.556 0.000 3.451 118 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 118 V C 0.005 175.857 176.094 -0.403 0.000 1.502 118 V CA 0.469 62.527 62.300 -0.404 0.000 1.026 118 V CB -0.455 31.110 31.823 -0.431 0.000 0.840 118 V HN 0.450 nan 8.190 nan 0.000 0.437 119 H N 0.622 119.757 119.070 0.109 0.000 3.079 119 H HA 0.791 5.346 4.556 -0.001 0.000 0.356 119 H C -0.676 174.785 175.328 0.222 0.000 1.221 119 H CA 0.028 56.211 56.048 0.225 0.000 1.185 119 H CB 2.188 32.002 29.762 0.086 0.000 1.882 119 H HN 0.344 nan 8.280 nan 0.000 0.543 120 A N 1.413 124.395 122.820 0.270 0.000 2.260 120 A HA 0.284 4.604 4.320 -0.000 0.000 0.312 120 A C 0.007 177.588 177.584 -0.004 0.000 1.321 120 A CA -0.400 51.634 52.037 -0.005 0.000 0.928 120 A CB -0.110 18.524 19.000 -0.610 0.000 1.158 120 A HN 0.651 nan 8.150 nan 0.000 0.542 121 D N 2.162 122.571 120.400 0.016 0.000 3.163 121 D HA 0.519 5.159 4.640 -0.000 0.000 0.284 121 D C 0.616 176.909 176.300 -0.011 0.000 1.368 121 D CA 1.301 55.301 54.000 0.000 0.000 0.895 121 D CB -0.203 40.602 40.800 0.009 0.000 1.061 121 D HN 1.129 nan 8.370 nan 0.000 0.496 122 A N -0.268 122.535 122.820 -0.027 0.000 6.272 122 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 122 A C -0.384 177.196 177.584 -0.006 0.000 2.432 122 A CA -0.228 51.798 52.037 -0.018 0.000 0.689 122 A CB -1.153 17.843 19.000 -0.006 0.000 0.809 122 A HN 0.383 nan 8.150 nan 0.000 0.342 123 S N -1.817 113.890 115.700 0.011 0.000 2.537 123 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 123 S C -0.236 174.397 174.600 0.055 0.000 1.148 123 S CA -0.113 58.108 58.200 0.036 0.000 0.868 123 S CB 1.653 64.866 63.200 0.022 0.000 1.115 123 S HN 2.247 nan 8.310 nan 0.000 0.461 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.371 62.300 0.118 0.000 1.235 124 V CB 0.000 31.881 31.823 0.096 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556