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 1ir1_1_U DATA FIRST_RESID 2 DATA SEQUENCE KVWPTQNMKR YETLSYLPPL TTDQLARQVD YLLNNKWVPC LEFETDHGFV DATA SEQUENCE YREHHNSPGY YDGRYWTMWK LPMFGCTDPA QVLNELEECK KEYPNAFIRI DATA SEQUENCE IGFDSNRQVQ CVSFIAYKPA GY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.666 176.600 0.110 0.000 0.988 2 K CA 0.000 56.336 56.287 0.081 0.000 0.838 2 K CB 0.000 32.560 32.500 0.101 0.000 1.064 3 V N 2.172 122.147 119.914 0.103 0.000 2.394 3 V HA 0.262 4.381 4.120 -0.002 0.000 0.282 3 V C -0.162 176.040 176.094 0.180 0.000 1.031 3 V CA -0.683 61.692 62.300 0.125 0.000 0.881 3 V CB 1.058 32.923 31.823 0.070 0.000 0.982 3 V HN 0.695 nan 8.190 nan 0.000 0.451 4 W N 6.898 128.206 121.300 0.013 0.000 2.381 4 W HA 0.214 4.873 4.660 -0.002 0.000 0.321 4 W C -2.113 174.411 176.519 0.009 0.000 1.407 4 W CA -1.405 55.951 57.345 0.018 0.000 1.274 4 W CB 0.955 30.432 29.460 0.029 0.000 1.310 4 W HN 0.465 nan 8.180 nan 0.000 0.551 5 P HA -0.049 nan 4.420 nan 0.000 0.267 5 P C 0.735 177.860 177.300 -0.293 0.000 1.201 5 P CA 0.791 63.663 63.100 -0.380 0.000 0.775 5 P CB 0.774 32.181 31.700 -0.487 0.000 0.854 6 T N -2.477 111.985 114.554 -0.153 0.000 2.969 6 T HA 0.101 4.450 4.350 -0.002 0.000 0.250 6 T C 0.467 175.109 174.700 -0.096 0.000 1.021 6 T CA -0.053 61.996 62.100 -0.086 0.000 1.003 6 T CB -0.053 68.794 68.868 -0.035 0.000 1.040 6 T HN 0.354 nan 8.240 nan 0.000 0.492 7 Q N 2.049 121.782 119.800 -0.111 0.000 2.243 7 Q HA 0.395 4.734 4.340 -0.002 0.000 0.252 7 Q C -0.448 175.486 176.000 -0.110 0.000 0.909 7 Q CA -0.768 54.977 55.803 -0.096 0.000 0.922 7 Q CB 0.652 29.341 28.738 -0.081 0.000 1.215 7 Q HN 0.234 nan 8.270 nan 0.000 0.427 8 N N 2.372 121.018 118.700 -0.090 0.000 2.699 8 N HA -0.181 4.558 4.740 -0.002 0.000 0.256 8 N C -0.617 174.842 175.510 -0.086 0.000 0.993 8 N CA 0.827 53.831 53.050 -0.077 0.000 0.759 8 N CB -0.256 38.186 38.487 -0.074 0.000 0.906 8 N HN 0.658 nan 8.380 nan 0.000 0.541 9 M N -0.853 118.679 119.600 -0.114 0.000 2.778 9 M HA 0.123 4.602 4.480 -0.002 0.000 0.359 9 M C 0.269 176.493 176.300 -0.127 0.000 1.216 9 M CA -0.307 54.914 55.300 -0.132 0.000 0.935 9 M CB 0.355 32.846 32.600 -0.182 0.000 1.330 9 M HN -0.113 nan 8.290 nan 0.000 0.516 10 K N 1.655 121.961 120.400 -0.156 0.000 2.485 10 K HA 0.180 4.499 4.320 -0.002 0.000 0.277 10 K C 0.512 176.911 176.600 -0.335 0.000 0.990 10 K CA 0.202 56.289 56.287 -0.335 0.000 0.994 10 K CB 0.986 33.163 32.500 -0.540 0.000 0.906 10 K HN 0.171 nan 8.250 nan 0.000 0.488 11 R N 1.441 121.697 120.500 -0.407 0.000 2.902 11 R HA 0.333 4.672 4.340 -0.002 0.000 0.258 11 R C -0.106 175.863 176.300 -0.552 0.000 1.071 11 R CA -0.627 55.266 56.100 -0.345 0.000 1.024 11 R CB 0.680 30.927 30.300 -0.089 0.000 1.184 11 R HN 0.558 nan 8.270 nan 0.000 0.492 12 Y N 0.499 120.901 120.300 0.171 0.000 2.672 12 Y HA 0.202 4.751 4.550 -0.002 0.000 0.272 12 Y C 0.284 176.247 175.900 0.105 0.000 1.055 12 Y CA -0.429 57.760 58.100 0.147 0.000 1.151 12 Y CB 0.405 38.958 38.460 0.155 0.000 1.190 12 Y HN 0.491 nan 8.280 nan 0.000 0.574 13 E N -1.032 119.275 120.200 0.178 0.000 3.335 13 E HA -0.204 4.145 4.350 -0.002 0.000 0.245 13 E C -0.192 176.514 176.600 0.177 0.000 1.424 13 E CA 1.094 57.576 56.400 0.137 0.000 2.044 13 E CB -0.983 28.748 29.700 0.051 0.000 2.060 13 E HN 0.304 nan 8.360 nan 0.000 0.514 14 T N 2.077 116.703 114.554 0.121 0.000 2.709 14 T HA 0.170 4.519 4.350 -0.002 0.000 0.269 14 T C 1.448 176.236 174.700 0.146 0.000 1.008 14 T CA 1.423 63.591 62.100 0.114 0.000 1.194 14 T CB -0.432 68.486 68.868 0.082 0.000 0.986 14 T HN 0.428 nan 8.240 nan 0.000 0.508 15 L N 1.522 122.819 121.223 0.124 0.000 4.586 15 L HA -0.259 4.080 4.340 -0.002 0.000 0.401 15 L C 2.016 178.988 176.870 0.170 0.000 0.854 15 L CA 0.931 55.833 54.840 0.103 0.000 1.918 15 L CB -2.210 39.860 42.059 0.018 0.000 1.631 15 L HN 0.767 nan 8.230 nan 0.000 0.579 16 S N -1.419 114.430 115.700 0.247 0.000 2.555 16 S HA -0.007 4.462 4.470 -0.002 0.000 0.230 16 S C 1.174 175.866 174.600 0.153 0.000 0.978 16 S CA 0.875 59.221 58.200 0.243 0.000 0.934 16 S CB -0.252 63.135 63.200 0.310 0.000 0.766 16 S HN 0.569 nan 8.310 nan 0.000 0.533 17 Y N 1.215 121.589 120.300 0.123 0.000 2.457 17 Y HA 0.507 5.056 4.550 -0.002 0.000 0.263 17 Y C 0.760 176.720 175.900 0.100 0.000 1.164 17 Y CA -0.584 57.590 58.100 0.124 0.000 1.274 17 Y CB 0.078 38.586 38.460 0.079 0.000 1.097 17 Y HN 0.219 nan 8.280 nan 0.000 0.523 18 L N 0.346 121.682 121.223 0.187 0.000 2.387 18 L HA 0.402 4.741 4.340 -0.002 0.000 0.266 18 L C -1.943 174.981 176.870 0.090 0.000 1.059 18 L CA -2.200 52.710 54.840 0.117 0.000 0.801 18 L CB 0.485 42.588 42.059 0.073 0.000 1.223 18 L HN -0.132 nan 8.230 nan 0.000 0.456 19 P HA 0.124 nan 4.420 nan 0.000 0.270 19 P C -2.467 174.861 177.300 0.047 0.000 1.223 19 P CA -0.730 62.403 63.100 0.054 0.000 0.785 19 P CB -0.271 31.454 31.700 0.041 0.000 0.923 20 P HA 0.007 nan 4.420 nan 0.000 0.264 20 P C -0.421 176.899 177.300 0.033 0.000 1.183 20 P CA 0.418 63.542 63.100 0.040 0.000 0.763 20 P CB 0.209 31.927 31.700 0.030 0.000 0.807 21 L N 2.543 123.788 121.223 0.037 0.000 2.455 21 L HA 0.118 4.457 4.340 -0.002 0.000 0.272 21 L C 1.476 178.365 176.870 0.031 0.000 1.174 21 L CA -0.110 54.745 54.840 0.025 0.000 0.869 21 L CB -0.000 42.075 42.059 0.027 0.000 1.130 21 L HN 0.491 nan 8.230 nan 0.000 0.474 22 T N -1.313 113.253 114.554 0.021 0.000 2.788 22 T HA 0.103 4.452 4.350 -0.002 0.000 0.280 22 T C 1.259 175.978 174.700 0.030 0.000 0.984 22 T CA -0.429 61.685 62.100 0.023 0.000 0.972 22 T CB 1.009 69.886 68.868 0.016 0.000 1.039 22 T HN 0.613 nan 8.240 nan 0.000 0.530 23 T N 0.918 115.491 114.554 0.030 0.000 2.652 23 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 23 T C 1.515 176.235 174.700 0.034 0.000 1.039 23 T CA 1.767 63.889 62.100 0.035 0.000 1.153 23 T CB -0.590 68.295 68.868 0.029 0.000 0.863 23 T HN 0.666 nan 8.240 nan 0.000 0.428 24 D N 1.085 121.499 120.400 0.024 0.000 2.178 24 D HA -0.052 4.587 4.640 -0.002 0.000 0.202 24 D C 2.363 178.673 176.300 0.016 0.000 0.974 24 D CA 0.831 54.843 54.000 0.021 0.000 0.841 24 D CB -0.304 40.504 40.800 0.014 0.000 0.953 24 D HN 0.493 nan 8.370 nan 0.000 0.478 25 Q N -0.052 119.752 119.800 0.007 0.000 2.124 25 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 25 Q C 2.198 178.187 176.000 -0.019 0.000 0.977 25 Q CA 0.561 56.356 55.803 -0.014 0.000 0.850 25 Q CB -0.061 28.665 28.738 -0.021 0.000 0.901 25 Q HN 0.186 nan 8.270 nan 0.000 0.429 26 L N 0.617 121.851 121.223 0.019 0.000 2.027 26 L HA -0.078 4.261 4.340 -0.002 0.000 0.206 26 L C 2.179 179.102 176.870 0.088 0.000 1.074 26 L CA 2.043 56.922 54.840 0.065 0.000 0.745 26 L CB -0.797 41.334 42.059 0.119 0.000 0.898 26 L HN 0.097 nan 8.230 nan 0.000 0.433 27 A N -0.383 122.480 122.820 0.071 0.000 1.940 27 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 27 A C 2.312 179.939 177.584 0.071 0.000 1.176 27 A CA 1.562 53.643 52.037 0.074 0.000 0.631 27 A CB -0.549 18.483 19.000 0.053 0.000 0.814 27 A HN 0.482 nan 8.150 nan 0.000 0.446 28 R N -0.654 119.872 120.500 0.044 0.000 2.115 28 R HA -0.069 4.270 4.340 -0.002 0.000 0.230 28 R C 2.035 178.375 176.300 0.066 0.000 1.111 28 R CA 1.053 57.178 56.100 0.042 0.000 0.976 28 R CB -0.406 29.899 30.300 0.008 0.000 0.870 28 R HN 0.584 nan 8.270 nan 0.000 0.445 29 Q N 0.320 120.138 119.800 0.029 0.000 2.119 29 Q HA -0.037 4.302 4.340 -0.002 0.000 0.201 29 Q C 2.285 178.423 176.000 0.229 0.000 0.972 29 Q CA 0.982 56.805 55.803 0.033 0.000 0.847 29 Q CB -0.265 28.300 28.738 -0.288 0.000 0.903 29 Q HN 0.143 nan 8.270 nan 0.000 0.433 30 V N 1.683 121.731 119.914 0.222 0.000 2.427 30 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 30 V C 1.856 178.047 176.094 0.161 0.000 1.051 30 V CA 1.673 64.109 62.300 0.226 0.000 1.048 30 V CB -0.411 31.521 31.823 0.181 0.000 0.666 30 V HN 0.247 nan 8.190 nan 0.000 0.456 31 D N -0.896 119.583 120.400 0.131 0.000 2.117 31 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 31 D C 1.956 178.308 176.300 0.087 0.000 0.987 31 D CA 1.468 55.521 54.000 0.088 0.000 0.829 31 D CB -0.096 40.748 40.800 0.074 0.000 0.961 31 D HN 0.570 nan 8.370 nan 0.000 0.460 32 Y N 1.872 122.183 120.300 0.018 0.000 2.128 32 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 32 Y C 2.118 178.010 175.900 -0.012 0.000 1.154 32 Y CA 1.228 59.327 58.100 -0.001 0.000 1.149 32 Y CB -0.547 37.933 38.460 0.034 0.000 0.976 32 Y HN -0.036 nan 8.280 nan 0.000 0.505 33 L N -0.070 121.173 121.223 0.032 0.000 2.017 33 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 33 L C 1.915 178.728 176.870 -0.095 0.000 1.073 33 L CA 1.776 56.655 54.840 0.066 0.000 0.745 33 L CB -1.466 40.775 42.059 0.303 0.000 0.894 33 L HN 0.301 nan 8.230 nan 0.000 0.432 34 L N 0.491 121.689 121.223 -0.041 0.000 2.093 34 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 34 L C 2.399 179.173 176.870 -0.160 0.000 1.085 34 L CA 1.370 56.175 54.840 -0.058 0.000 0.755 34 L CB -1.485 40.574 42.059 0.000 0.000 0.904 34 L HN 0.428 nan 8.230 nan 0.000 0.435 35 N N -0.307 118.270 118.700 -0.205 0.000 2.309 35 N HA -0.126 4.613 4.740 -0.002 0.000 0.182 35 N C 1.197 176.477 175.510 -0.384 0.000 1.018 35 N CA 0.736 53.649 53.050 -0.229 0.000 0.876 35 N CB -0.238 38.148 38.487 -0.168 0.000 0.972 35 N HN 0.421 nan 8.380 nan 0.000 0.434 36 N N 1.223 119.511 118.700 -0.687 0.000 2.383 36 N HA -0.005 4.734 4.740 -0.002 0.000 0.192 36 N C -0.214 174.753 175.510 -0.906 0.000 1.141 36 N CA 0.200 52.620 53.050 -1.050 0.000 0.851 36 N CB 0.328 37.501 38.487 -2.189 0.000 0.976 36 N HN -0.025 nan 8.380 nan 0.000 0.465 37 K N -0.354 119.756 120.400 -0.484 0.000 3.129 37 K HA -0.157 4.162 4.320 -0.002 0.000 0.273 37 K C -0.716 175.863 176.600 -0.035 0.000 1.123 37 K CA 0.562 56.726 56.287 -0.205 0.000 0.800 37 K CB -1.870 30.551 32.500 -0.131 0.000 1.238 37 K HN 0.300 nan 8.250 nan 0.000 0.492 38 W N 0.277 121.576 121.300 -0.002 0.000 2.375 38 W HA 0.479 5.138 4.660 -0.002 0.000 0.336 38 W C 0.917 177.472 176.519 0.059 0.000 1.160 38 W CA -1.378 55.989 57.345 0.036 0.000 1.266 38 W CB 0.611 30.073 29.460 0.002 0.000 1.195 38 W HN -0.081 nan 8.180 nan 0.000 0.599 39 V N 4.979 125.100 119.914 0.345 0.000 2.407 39 V HA 0.478 4.597 4.120 -0.002 0.000 0.278 39 V C -2.029 174.166 176.094 0.170 0.000 1.037 39 V CA -2.457 59.975 62.300 0.219 0.000 0.900 39 V CB 1.163 33.096 31.823 0.184 0.000 0.983 39 V HN 0.272 nan 8.190 nan 0.000 0.459 40 P HA 0.375 nan 4.420 nan 0.000 0.277 40 P C -0.844 176.467 177.300 0.019 0.000 1.240 40 P CA -0.274 62.851 63.100 0.042 0.000 0.798 40 P CB 1.500 33.235 31.700 0.058 0.000 0.979 41 C N 3.138 122.429 119.300 -0.015 0.000 3.171 41 C HA 0.597 5.056 4.460 -0.002 0.000 0.336 41 C C -1.595 173.412 174.990 0.027 0.000 1.198 41 C CA -0.440 58.604 59.018 0.043 0.000 1.319 41 C CB 0.601 28.416 27.740 0.125 0.000 1.682 41 C HN 0.408 nan 8.230 nan 0.000 0.497 42 L N 3.972 125.277 121.223 0.137 0.000 2.334 42 L HA 0.726 5.065 4.340 -0.002 0.000 0.276 42 L C -0.024 177.000 176.870 0.258 0.000 1.014 42 L CA 0.208 55.134 54.840 0.143 0.000 0.815 42 L CB 1.612 43.748 42.059 0.128 0.000 1.268 42 L HN 0.661 nan 8.230 nan 0.000 0.428 43 E N 2.100 122.448 120.200 0.246 0.000 2.293 43 E HA 0.646 4.995 4.350 -0.002 0.000 0.270 43 E C -1.566 175.310 176.600 0.459 0.000 0.879 43 E CA -0.650 55.943 56.400 0.323 0.000 0.756 43 E CB 2.728 32.582 29.700 0.256 0.000 1.208 43 E HN 0.368 nan 8.360 nan 0.000 0.428 44 F N -0.338 119.733 119.950 0.200 0.000 2.613 44 F HA 0.809 5.334 4.527 -0.003 0.000 0.314 44 F C -0.866 174.750 175.800 -0.307 0.000 1.075 44 F CA -1.102 56.874 58.000 -0.039 0.000 0.945 44 F CB 1.778 40.666 39.000 -0.187 0.000 1.310 44 F HN 0.263 nan 8.300 nan 0.000 0.467 45 E N 0.128 119.990 120.200 -0.563 0.000 2.304 45 E HA 0.374 4.723 4.350 -0.002 0.000 0.277 45 E C -0.315 176.082 176.600 -0.338 0.000 0.898 45 E CA -0.134 55.802 56.400 -0.773 0.000 0.764 45 E CB 2.001 30.612 29.700 -1.815 0.000 1.216 45 E HN 0.795 nan 8.360 nan 0.000 0.419 46 T N 0.343 114.792 114.554 -0.175 0.000 3.034 46 T HA 0.050 4.399 4.350 -0.002 0.000 0.248 46 T C 0.868 175.528 174.700 -0.067 0.000 1.040 46 T CA 0.966 63.042 62.100 -0.040 0.000 1.107 46 T CB -0.071 68.836 68.868 0.065 0.000 0.932 46 T HN 0.488 nan 8.240 nan 0.000 0.474 47 D N 0.339 120.648 120.400 -0.151 0.000 2.840 47 D HA -0.057 4.582 4.640 -0.002 0.000 0.277 47 D C 0.453 176.544 176.300 -0.348 0.000 1.066 47 D CA 0.445 54.293 54.000 -0.253 0.000 0.979 47 D CB -0.673 39.907 40.800 -0.366 0.000 1.157 47 D HN 0.396 nan 8.370 nan 0.000 0.466 48 H N 0.909 119.918 119.070 -0.101 0.000 2.788 48 H HA 0.426 4.981 4.556 -0.002 0.000 0.254 48 H C 1.243 176.467 175.328 -0.173 0.000 1.541 48 H CA 0.137 56.126 56.048 -0.099 0.000 1.295 48 H CB 0.709 30.475 29.762 0.006 0.000 1.592 48 H HN 0.320 nan 8.280 nan 0.000 0.545 49 G N 1.624 110.237 108.800 -0.311 0.000 2.598 49 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.215 49 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.215 49 G C 0.055 174.330 174.900 -1.042 0.000 1.131 49 G CA 0.333 44.856 45.100 -0.961 0.000 0.785 49 G HN 0.219 nan 8.290 nan 0.000 0.539 50 F N -1.150 118.827 119.950 0.044 0.000 2.613 50 F HA 0.481 5.007 4.527 -0.001 0.000 0.314 50 F C 0.241 176.169 175.800 0.213 0.000 1.075 50 F CA -1.696 56.349 58.000 0.075 0.000 0.945 50 F CB 1.488 40.490 39.000 0.003 0.000 1.310 50 F HN -0.032 nan 8.300 nan 0.000 0.467 51 V N 0.658 120.764 119.914 0.320 0.000 2.963 51 V HA 0.452 4.571 4.120 -0.002 0.000 0.306 51 V C -0.978 175.345 176.094 0.382 0.000 1.077 51 V CA -0.225 62.231 62.300 0.260 0.000 1.124 51 V CB 0.245 32.078 31.823 0.016 0.000 0.987 51 V HN 0.807 nan 8.190 nan 0.000 0.487 52 Y N 0.905 121.277 120.300 0.120 0.000 2.840 52 Y HA 0.826 5.374 4.550 -0.002 0.000 0.324 52 Y C -0.519 175.474 175.900 0.155 0.000 1.378 52 Y CA -2.176 55.995 58.100 0.118 0.000 1.077 52 Y CB 1.484 39.982 38.460 0.064 0.000 1.361 52 Y HN 0.571 nan 8.280 nan 0.000 0.459 53 R N 0.988 121.568 120.500 0.133 0.000 2.545 53 R HA 0.244 4.583 4.340 -0.002 0.000 0.289 53 R C -0.159 176.180 176.300 0.064 0.000 1.327 53 R CA -0.354 55.783 56.100 0.061 0.000 1.040 53 R CB 1.679 32.041 30.300 0.103 0.000 1.176 53 R HN 0.985 nan 8.270 nan 0.000 0.518 54 E N 0.707 120.898 120.200 -0.015 0.000 2.256 54 E HA 0.004 4.353 4.350 -0.002 0.000 0.198 54 E C 0.454 176.903 176.600 -0.252 0.000 0.908 54 E CA 0.492 56.823 56.400 -0.114 0.000 0.915 54 E CB 0.409 30.010 29.700 -0.164 0.000 0.890 54 E HN 0.623 nan 8.360 nan 0.000 0.484 55 H N -1.207 117.910 119.070 0.078 0.000 2.544 55 H HA 0.278 4.833 4.556 -0.002 0.000 0.269 55 H C 0.297 175.575 175.328 -0.084 0.000 0.970 55 H CA 0.791 56.850 56.048 0.018 0.000 1.219 55 H CB 0.495 30.288 29.762 0.050 0.000 1.421 55 H HN 0.033 nan 8.280 nan 0.000 0.555 56 H N -0.252 118.649 119.070 -0.282 0.000 3.037 56 H HA 0.099 4.654 4.556 -0.002 0.000 0.336 56 H C -0.709 174.471 175.328 -0.247 0.000 1.323 56 H CA -0.509 55.265 56.048 -0.456 0.000 1.159 56 H CB 1.551 30.697 29.762 -1.027 0.000 1.882 56 H HN 0.316 nan 8.280 nan 0.000 0.535 57 N N 0.781 119.243 118.700 -0.398 0.000 2.307 57 N HA 0.005 4.744 4.740 -0.002 0.000 0.248 57 N C -0.319 175.075 175.510 -0.194 0.000 1.322 57 N CA -0.284 52.641 53.050 -0.207 0.000 0.861 57 N CB 0.599 38.984 38.487 -0.170 0.000 1.303 57 N HN 0.367 nan 8.380 nan 0.000 0.498 58 S N 0.651 116.252 115.700 -0.166 0.000 2.614 58 S HA 0.460 4.929 4.470 -0.002 0.000 0.265 58 S C -2.618 171.960 174.600 -0.037 0.000 1.303 58 S CA -0.840 57.326 58.200 -0.057 0.000 1.000 58 S CB 0.373 63.624 63.200 0.085 0.000 0.935 58 S HN -0.059 nan 8.310 nan 0.000 0.551 59 P HA 0.236 nan 4.420 nan 0.000 0.261 59 P C 1.041 178.320 177.300 -0.036 0.000 1.183 59 P CA 1.490 64.567 63.100 -0.038 0.000 0.761 59 P CB -0.004 31.692 31.700 -0.006 0.000 0.785 60 G N 1.789 110.533 108.800 -0.093 0.000 2.199 60 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.254 60 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.254 60 G C -0.203 174.612 174.900 -0.142 0.000 0.982 60 G CA -0.226 44.849 45.100 -0.041 0.000 0.632 60 G HN 0.561 nan 8.290 nan 0.000 0.529 61 Y N 0.803 120.865 120.300 -0.398 0.000 2.320 61 Y HA 0.675 5.224 4.550 -0.002 0.000 0.334 61 Y C -0.388 175.132 175.900 -0.634 0.000 1.055 61 Y CA -1.262 56.645 58.100 -0.323 0.000 1.143 61 Y CB 0.759 39.148 38.460 -0.118 0.000 1.193 61 Y HN 0.168 nan 8.280 nan 0.000 0.477 62 Y N 3.133 123.087 120.300 -0.577 0.000 2.544 62 Y HA 0.302 4.851 4.550 -0.002 0.000 0.342 62 Y C -0.628 174.904 175.900 -0.613 0.000 1.062 62 Y CA -1.408 56.471 58.100 -0.367 0.000 1.023 62 Y CB 1.519 39.844 38.460 -0.224 0.000 1.308 62 Y HN 0.513 nan 8.280 nan 0.000 0.457 63 D N 0.256 120.449 120.400 -0.346 0.000 2.332 63 D HA 0.462 5.101 4.640 -0.002 0.000 0.252 63 D C 0.905 176.962 176.300 -0.406 0.000 1.050 63 D CA 0.856 54.551 54.000 -0.509 0.000 0.970 63 D CB 1.792 42.036 40.800 -0.928 0.000 1.141 63 D HN 0.878 nan 8.370 nan 0.000 0.485 64 G N 0.832 109.573 108.800 -0.098 0.000 2.157 64 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.248 64 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.248 64 G C 1.114 176.109 174.900 0.159 0.000 0.979 64 G CA 0.324 45.565 45.100 0.235 0.000 0.650 64 G HN 0.494 nan 8.290 nan 0.000 0.529 65 R N -1.250 119.223 120.500 -0.046 0.000 2.100 65 R HA 0.151 4.490 4.340 -0.002 0.000 0.220 65 R C 0.504 176.682 176.300 -0.203 0.000 1.091 65 R CA 0.691 56.663 56.100 -0.214 0.000 0.986 65 R CB 0.010 30.084 30.300 -0.376 0.000 0.888 65 R HN 0.397 nan 8.270 nan 0.000 0.444 66 Y N -0.314 120.002 120.300 0.027 0.000 2.335 66 Y HA 0.014 4.564 4.550 -0.001 0.000 0.331 66 Y C 0.253 176.328 175.900 0.290 0.000 1.094 66 Y CA -0.472 57.669 58.100 0.069 0.000 1.253 66 Y CB 0.394 38.879 38.460 0.042 0.000 1.203 66 Y HN -0.037 nan 8.280 nan 0.000 0.508 67 W N 0.419 121.771 121.300 0.087 0.000 3.075 67 W HA 0.503 5.162 4.660 -0.001 0.000 0.334 67 W C -0.452 175.973 176.519 -0.157 0.000 1.288 67 W CA -1.379 55.928 57.345 -0.064 0.000 1.095 67 W CB 0.541 29.943 29.460 -0.097 0.000 1.564 67 W HN 0.162 nan 8.180 nan 0.000 0.629 68 T N 2.324 116.750 114.554 -0.213 0.000 2.845 68 T HA 0.343 4.692 4.350 -0.002 0.000 0.288 68 T C 0.021 174.533 174.700 -0.314 0.000 0.980 68 T CA -0.567 61.272 62.100 -0.436 0.000 1.071 68 T CB 0.681 68.985 68.868 -0.940 0.000 0.941 68 T HN 0.246 nan 8.240 nan 0.000 0.487 69 M N 3.973 123.544 119.600 -0.049 0.000 2.217 69 M HA 0.220 4.699 4.480 -0.002 0.000 0.354 69 M C -0.615 175.882 176.300 0.329 0.000 1.225 69 M CA -0.493 54.891 55.300 0.140 0.000 1.137 69 M CB 0.603 33.269 32.600 0.111 0.000 1.576 69 M HN 0.714 nan 8.290 nan 0.000 0.461 70 W N 8.617 130.074 121.300 0.261 0.000 2.357 70 W HA 0.224 4.885 4.660 0.001 0.000 0.317 70 W C -0.205 176.405 176.519 0.152 0.000 1.101 70 W CA -0.240 57.275 57.345 0.284 0.000 1.380 70 W CB 0.494 30.091 29.460 0.228 0.000 1.266 70 W HN 0.918 nan 8.180 nan 0.000 0.419 71 K N 1.792 121.976 120.400 -0.360 0.000 1.751 71 K HA -0.305 4.014 4.320 -0.002 0.000 0.134 71 K C -0.343 176.213 176.600 -0.073 0.000 1.167 71 K CA 1.572 57.674 56.287 -0.308 0.000 0.330 71 K CB -1.370 30.875 32.500 -0.425 0.000 0.663 71 K HN 0.533 nan 8.250 nan 0.000 0.817 72 L N 0.554 121.758 121.223 -0.032 0.000 2.341 72 L HA 0.498 4.837 4.340 -0.002 0.000 0.254 72 L C -2.493 174.356 176.870 -0.036 0.000 1.040 72 L CA -2.253 52.593 54.840 0.010 0.000 0.837 72 L CB 1.880 43.969 42.059 0.049 0.000 1.425 72 L HN 0.304 nan 8.230 nan 0.000 0.414 73 P HA 0.156 nan 4.420 nan 0.000 0.268 73 P C -0.658 176.329 177.300 -0.521 0.000 1.205 73 P CA 0.141 63.025 63.100 -0.360 0.000 0.771 73 P CB 0.363 31.660 31.700 -0.673 0.000 0.858 74 M N 2.949 122.386 119.600 -0.271 0.000 3.596 74 M HA 0.191 4.670 4.480 -0.002 0.000 0.219 74 M C -0.466 175.774 176.300 -0.100 0.000 1.471 74 M CA -0.140 55.084 55.300 -0.126 0.000 1.644 74 M CB -0.911 31.687 32.600 -0.004 0.000 1.083 74 M HN 0.187 nan 8.290 nan 0.000 0.579 75 F N 1.138 121.140 119.950 0.086 0.000 2.608 75 F HA 0.242 4.767 4.527 -0.003 0.000 0.380 75 F C 1.610 177.445 175.800 0.058 0.000 1.083 75 F CA 1.008 59.050 58.000 0.070 0.000 1.266 75 F CB -0.120 38.907 39.000 0.045 0.000 1.076 75 F HN 0.783 nan 8.300 nan 0.000 0.574 76 G N 1.297 110.235 108.800 0.231 0.000 2.148 76 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 76 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 76 G C 0.139 175.098 174.900 0.099 0.000 0.981 76 G CA -0.253 44.932 45.100 0.142 0.000 0.670 76 G HN 0.966 nan 8.290 nan 0.000 0.528 77 C N 1.655 121.010 119.300 0.092 0.000 2.585 77 C HA 0.695 5.154 4.460 -0.002 0.000 0.406 77 C C 1.867 176.890 174.990 0.055 0.000 1.312 77 C CA 1.187 60.245 59.018 0.068 0.000 1.924 77 C CB 0.294 28.071 27.740 0.062 0.000 2.578 77 C HN 0.946 nan 8.230 nan 0.000 0.580 78 T N -0.253 114.327 114.554 0.044 0.000 3.087 78 T HA 0.204 4.553 4.350 -0.002 0.000 0.283 78 T C -0.464 174.254 174.700 0.029 0.000 0.956 78 T CA -0.045 62.074 62.100 0.031 0.000 0.894 78 T CB -0.146 68.737 68.868 0.025 0.000 1.160 78 T HN 0.695 nan 8.240 nan 0.000 0.532 79 D N 2.624 123.045 120.400 0.036 0.000 2.440 79 D HA 0.379 5.018 4.640 -0.002 0.000 0.239 79 D C -1.512 174.813 176.300 0.042 0.000 1.084 79 D CA -2.571 51.450 54.000 0.035 0.000 0.843 79 D CB 2.411 43.231 40.800 0.034 0.000 1.097 79 D HN -0.105 nan 8.370 nan 0.000 0.531 80 P HA -0.178 nan 4.420 nan 0.000 0.218 80 P C 1.083 178.413 177.300 0.051 0.000 1.148 80 P CA 0.860 63.992 63.100 0.054 0.000 0.822 80 P CB 0.262 31.995 31.700 0.055 0.000 0.784 81 A N 0.296 123.142 122.820 0.042 0.000 1.940 81 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 81 A C 2.504 180.112 177.584 0.040 0.000 1.176 81 A CA 1.689 53.749 52.037 0.037 0.000 0.631 81 A CB -1.524 17.495 19.000 0.031 0.000 0.814 81 A HN 0.199 nan 8.150 nan 0.000 0.446 82 Q N -0.343 119.484 119.800 0.044 0.000 2.096 82 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 82 Q C 2.004 178.039 176.000 0.058 0.000 0.982 82 Q CA 1.981 57.815 55.803 0.051 0.000 0.850 82 Q CB -0.186 28.583 28.738 0.053 0.000 0.901 82 Q HN 0.492 nan 8.270 nan 0.000 0.422 83 V N 0.744 120.693 119.914 0.057 0.000 2.323 83 V HA -0.249 3.870 4.120 -0.002 0.000 0.244 83 V C 2.222 178.340 176.094 0.040 0.000 1.041 83 V CA 1.382 63.717 62.300 0.058 0.000 1.025 83 V CB -0.464 31.398 31.823 0.065 0.000 0.656 83 V HN 0.377 nan 8.190 nan 0.000 0.451 84 L N 0.208 121.455 121.223 0.040 0.000 2.275 84 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 84 L C 2.377 179.249 176.870 0.003 0.000 1.119 84 L CA 1.114 55.968 54.840 0.024 0.000 0.790 84 L CB -0.683 41.397 42.059 0.035 0.000 0.919 84 L HN 0.429 nan 8.230 nan 0.000 0.443 85 N N -0.166 118.545 118.700 0.019 0.000 2.135 85 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 85 N C 1.696 177.214 175.510 0.014 0.000 1.027 85 N CA 0.956 54.016 53.050 0.018 0.000 0.849 85 N CB 0.214 38.724 38.487 0.038 0.000 1.002 85 N HN 0.290 nan 8.380 nan 0.000 0.425 86 E N 1.302 121.529 120.200 0.044 0.000 2.153 86 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 86 E C 2.006 178.508 176.600 -0.163 0.000 0.988 86 E CA 0.311 56.756 56.400 0.075 0.000 0.811 86 E CB -0.377 29.445 29.700 0.203 0.000 0.746 86 E HN 0.262 nan 8.360 nan 0.000 0.466 87 L N 1.771 122.903 121.223 -0.150 0.000 2.012 87 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 87 L C 1.943 178.640 176.870 -0.288 0.000 1.073 87 L CA 1.843 56.543 54.840 -0.234 0.000 0.748 87 L CB -0.349 41.640 42.059 -0.117 0.000 0.891 87 L HN -0.073 nan 8.230 nan 0.000 0.431 88 E N -0.110 119.977 120.200 -0.189 0.000 2.106 88 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 88 E C 2.133 178.598 176.600 -0.226 0.000 0.984 88 E CA 1.158 57.447 56.400 -0.186 0.000 0.806 88 E CB -0.217 29.423 29.700 -0.100 0.000 0.750 88 E HN 0.632 nan 8.360 nan 0.000 0.458 89 E N 0.194 120.282 120.200 -0.188 0.000 2.077 89 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 89 E C 2.229 178.592 176.600 -0.394 0.000 0.989 89 E CA 0.932 57.252 56.400 -0.133 0.000 0.800 89 E CB -0.319 29.446 29.700 0.108 0.000 0.746 89 E HN 0.239 nan 8.360 nan 0.000 0.452 90 C N 1.227 120.005 119.300 -0.871 0.000 2.425 90 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 90 C C 2.493 177.065 174.990 -0.697 0.000 1.280 90 C CA 0.850 59.056 59.018 -1.352 0.000 1.744 90 C CB -0.589 26.211 27.740 -1.566 0.000 1.989 90 C HN 0.309 nan 8.230 nan 0.000 0.491 91 K N 0.243 120.289 120.400 -0.591 0.000 2.097 91 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 91 K C 2.121 178.475 176.600 -0.410 0.000 1.050 91 K CA 1.363 57.283 56.287 -0.613 0.000 0.938 91 K CB -0.122 31.963 32.500 -0.690 0.000 0.718 91 K HN 0.261 nan 8.250 nan 0.000 0.442 92 K N 1.183 121.395 120.400 -0.314 0.000 2.026 92 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 92 K C 1.838 178.307 176.600 -0.219 0.000 1.048 92 K CA 1.467 57.626 56.287 -0.214 0.000 0.929 92 K CB -0.010 32.401 32.500 -0.147 0.000 0.713 92 K HN 0.144 nan 8.250 nan 0.000 0.439 93 E N -1.651 118.399 120.200 -0.251 0.000 2.216 93 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 93 E C -0.365 175.853 176.600 -0.636 0.000 0.988 93 E CA 0.549 56.736 56.400 -0.356 0.000 0.834 93 E CB 0.320 29.897 29.700 -0.205 0.000 0.772 93 E HN 0.234 nan 8.360 nan 0.000 0.479 94 Y N -0.270 119.860 120.300 -0.284 0.000 2.511 94 Y HA 0.227 4.776 4.550 -0.002 0.000 0.356 94 Y C -1.985 173.781 175.900 -0.224 0.000 1.002 94 Y CA -1.860 56.092 58.100 -0.247 0.000 1.127 94 Y CB 1.439 39.685 38.460 -0.356 0.000 1.137 94 Y HN 0.085 nan 8.280 nan 0.000 0.652 95 P HA -0.109 nan 4.420 nan 0.000 0.226 95 P C 0.452 177.822 177.300 0.117 0.000 1.153 95 P CA 1.208 64.286 63.100 -0.037 0.000 0.777 95 P CB 0.452 32.123 31.700 -0.048 0.000 0.794 96 N N -0.290 118.456 118.700 0.076 0.000 2.270 96 N HA 0.147 4.886 4.740 -0.002 0.000 0.198 96 N C 0.352 175.868 175.510 0.010 0.000 1.117 96 N CA -0.224 52.855 53.050 0.048 0.000 0.845 96 N CB 0.053 38.568 38.487 0.046 0.000 0.980 96 N HN -0.021 nan 8.380 nan 0.000 0.486 97 A N 0.224 123.084 122.820 0.067 0.000 2.299 97 A HA 0.693 5.012 4.320 -0.002 0.000 0.332 97 A C -0.932 176.613 177.584 -0.064 0.000 1.131 97 A CA -0.653 51.386 52.037 0.004 0.000 0.844 97 A CB 0.665 19.728 19.000 0.105 0.000 1.251 97 A HN 0.088 nan 8.150 nan 0.000 0.486 98 F N 0.203 120.043 119.950 -0.184 0.000 2.384 98 F HA 0.558 5.083 4.527 -0.002 0.000 0.338 98 F C 0.304 176.102 175.800 -0.003 0.000 1.103 98 F CA 0.166 58.065 58.000 -0.169 0.000 1.157 98 F CB 1.121 39.901 39.000 -0.365 0.000 1.167 98 F HN 0.234 nan 8.300 nan 0.000 0.529 99 I N 3.823 124.596 120.570 0.338 0.000 2.466 99 I HA 0.481 4.650 4.170 -0.002 0.000 0.289 99 I C -0.671 175.604 176.117 0.262 0.000 1.026 99 I CA -0.891 60.587 61.300 0.296 0.000 1.078 99 I CB 2.099 40.179 38.000 0.134 0.000 1.249 99 I HN 0.605 nan 8.210 nan 0.000 0.429 100 R N 6.221 126.866 120.500 0.242 0.000 2.807 100 R HA 0.801 5.140 4.340 -0.002 0.000 0.276 100 R C -1.637 174.561 176.300 -0.171 0.000 0.979 100 R CA -0.838 55.252 56.100 -0.017 0.000 0.928 100 R CB 2.182 32.434 30.300 -0.079 0.000 1.191 100 R HN 0.496 nan 8.270 nan 0.000 0.471 101 I N 3.978 124.272 120.570 -0.461 0.000 2.377 101 I HA 0.408 4.577 4.170 -0.002 0.000 0.293 101 I C 0.207 176.070 176.117 -0.423 0.000 0.987 101 I CA -1.093 59.935 61.300 -0.452 0.000 1.185 101 I CB 1.656 39.281 38.000 -0.624 0.000 1.341 101 I HN 0.619 nan 8.210 nan 0.000 0.455 102 I N 1.974 122.370 120.570 -0.289 0.000 2.846 102 I HA 0.944 5.113 4.170 -0.002 0.000 0.307 102 I C -0.309 175.622 176.117 -0.310 0.000 1.053 102 I CA -0.754 60.351 61.300 -0.325 0.000 1.050 102 I CB 2.344 40.066 38.000 -0.464 0.000 1.239 102 I HN 0.555 nan 8.210 nan 0.000 0.439 103 G N 3.372 111.984 108.800 -0.312 0.000 2.683 103 G HA2 0.649 4.608 3.960 -0.002 0.000 0.299 103 G HA3 0.649 4.608 3.960 -0.002 0.000 0.299 103 G C -1.515 173.200 174.900 -0.308 0.000 1.432 103 G CA -0.360 44.637 45.100 -0.172 0.000 0.978 103 G HN 0.415 nan 8.290 nan 0.000 0.513 104 F N 1.429 121.367 119.950 -0.020 0.000 2.394 104 F HA 0.363 4.889 4.527 -0.003 0.000 0.340 104 F C 0.370 176.150 175.800 -0.033 0.000 1.105 104 F CA -0.929 57.038 58.000 -0.055 0.000 1.124 104 F CB 2.076 41.086 39.000 0.016 0.000 1.145 104 F HN 0.276 nan 8.300 nan 0.000 0.505 105 D N 1.254 121.702 120.400 0.080 0.000 2.460 105 D HA 0.117 4.756 4.640 -0.002 0.000 0.232 105 D C 0.848 177.235 176.300 0.146 0.000 1.079 105 D CA -0.105 53.954 54.000 0.098 0.000 0.864 105 D CB 1.312 42.049 40.800 -0.105 0.000 1.048 105 D HN 0.533 nan 8.370 nan 0.000 0.523 106 S N 3.422 119.231 115.700 0.181 0.000 2.423 106 S HA -0.126 4.343 4.470 -0.002 0.000 0.231 106 S C 1.391 176.039 174.600 0.081 0.000 1.014 106 S CA 0.432 58.700 58.200 0.114 0.000 0.965 106 S CB 0.015 63.286 63.200 0.119 0.000 0.785 106 S HN 0.409 nan 8.310 nan 0.000 0.495 107 N N 2.014 120.774 118.700 0.099 0.000 2.142 107 N HA 0.035 4.774 4.740 -0.002 0.000 0.186 107 N C 1.807 177.351 175.510 0.057 0.000 1.023 107 N CA 1.135 54.230 53.050 0.074 0.000 0.852 107 N CB -0.238 38.303 38.487 0.089 0.000 0.998 107 N HN 0.541 nan 8.380 nan 0.000 0.424 108 R N 0.477 121.013 120.500 0.060 0.000 2.265 108 R HA 0.131 4.470 4.340 -0.002 0.000 0.194 108 R C 0.042 176.359 176.300 0.029 0.000 0.931 108 R CA -0.068 56.055 56.100 0.038 0.000 1.032 108 R CB 0.227 30.545 30.300 0.030 0.000 0.980 108 R HN 0.200 nan 8.270 nan 0.000 0.497 109 Q N 0.765 120.589 119.800 0.040 0.000 2.460 109 Q HA -0.162 4.177 4.340 -0.002 0.000 0.311 109 Q C -1.694 174.335 176.000 0.049 0.000 1.396 109 Q CA 0.098 55.926 55.803 0.043 0.000 0.838 109 Q CB -0.708 28.042 28.738 0.021 0.000 1.140 109 Q HN 0.066 nan 8.270 nan 0.000 0.415 110 V N 1.664 121.600 119.914 0.038 0.000 2.841 110 V HA 0.271 4.390 4.120 -0.002 0.000 0.310 110 V C -0.202 175.860 176.094 -0.053 0.000 1.090 110 V CA -0.706 61.590 62.300 -0.007 0.000 0.930 110 V CB 2.100 33.889 31.823 -0.056 0.000 1.014 110 V HN 0.323 nan 8.190 nan 0.000 0.425 111 Q N 1.729 121.482 119.800 -0.078 0.000 2.307 111 Q HA 0.183 4.522 4.340 -0.002 0.000 0.259 111 Q C 0.260 176.073 176.000 -0.312 0.000 0.998 111 Q CA -0.298 55.372 55.803 -0.221 0.000 0.923 111 Q CB 0.967 29.557 28.738 -0.247 0.000 1.196 111 Q HN 0.876 nan 8.270 nan 0.000 0.416 112 C N 2.471 121.450 119.300 -0.535 0.000 2.673 112 C HA 0.199 4.658 4.460 -0.002 0.000 0.264 112 C C 0.618 175.373 174.990 -0.391 0.000 1.304 112 C CA -0.241 58.378 59.018 -0.666 0.000 1.727 112 C CB 0.148 26.933 27.740 -1.592 0.000 1.932 112 C HN 0.510 nan 8.230 nan 0.000 0.563 113 V N 0.303 120.065 119.914 -0.254 0.000 2.760 113 V HA 0.699 4.818 4.120 -0.002 0.000 0.309 113 V C -0.662 175.420 176.094 -0.020 0.000 1.077 113 V CA -0.038 62.275 62.300 0.023 0.000 0.910 113 V CB 1.985 33.944 31.823 0.226 0.000 1.008 113 V HN 0.171 nan 8.190 nan 0.000 0.424 114 S N 4.636 120.396 115.700 0.101 0.000 2.550 114 S HA 0.718 5.187 4.470 -0.002 0.000 0.274 114 S C -1.384 173.309 174.600 0.155 0.000 1.110 114 S CA -0.528 57.666 58.200 -0.010 0.000 1.013 114 S CB 0.522 63.648 63.200 -0.124 0.000 1.152 114 S HN 1.122 nan 8.310 nan 0.000 0.450 115 F N 2.208 122.142 119.950 -0.026 0.000 2.654 115 F HA 0.756 5.282 4.527 -0.001 0.000 0.308 115 F C -1.251 174.570 175.800 0.035 0.000 1.108 115 F CA -1.363 56.646 58.000 0.016 0.000 0.957 115 F CB 0.399 39.423 39.000 0.039 0.000 1.309 115 F HN 0.288 nan 8.300 nan 0.000 0.446 116 I N 2.621 123.298 120.570 0.178 0.000 2.533 116 I HA 0.434 4.603 4.170 -0.002 0.000 0.284 116 I C 0.926 177.130 176.117 0.144 0.000 1.109 116 I CA 0.434 61.794 61.300 0.101 0.000 1.412 116 I CB 1.408 39.445 38.000 0.062 0.000 1.396 116 I HN 0.903 nan 8.210 nan 0.000 0.543 117 A N 6.316 129.173 122.820 0.062 0.000 2.229 117 A HA 0.200 4.519 4.320 -0.002 0.000 0.211 117 A C -0.019 177.664 177.584 0.165 0.000 1.193 117 A CA 0.277 52.390 52.037 0.126 0.000 0.879 117 A CB 0.122 19.132 19.000 0.016 0.000 0.911 117 A HN 0.600 nan 8.150 nan 0.000 0.492 118 Y N -0.263 120.027 120.300 -0.015 0.000 2.482 118 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 118 Y C -1.456 174.381 175.900 -0.105 0.000 1.091 118 Y CA -1.006 57.059 58.100 -0.057 0.000 1.027 118 Y CB 1.194 39.606 38.460 -0.080 0.000 1.306 118 Y HN -0.022 nan 8.280 nan 0.000 0.446 119 K N 7.059 126.857 120.400 -1.004 0.000 2.422 119 K HA 0.475 4.794 4.320 -0.002 0.000 0.251 119 K C -2.881 173.057 176.600 -1.102 0.000 0.933 119 K CA -2.073 53.680 56.287 -0.891 0.000 0.798 119 K CB 2.447 34.654 32.500 -0.488 0.000 1.238 119 K HN 0.390 nan 8.250 nan 0.000 0.428 120 P HA 0.019 nan 4.420 nan 0.000 0.272 120 P C -0.675 176.516 177.300 -0.182 0.000 1.230 120 P CA -0.354 62.491 63.100 -0.425 0.000 0.788 120 P CB 0.584 32.077 31.700 -0.345 0.000 0.949 121 A N 1.129 123.890 122.820 -0.100 0.000 2.567 121 A HA 0.375 4.694 4.320 -0.002 0.000 0.240 121 A C 1.449 178.996 177.584 -0.062 0.000 1.053 121 A CA 0.968 52.966 52.037 -0.065 0.000 0.755 121 A CB -1.528 17.448 19.000 -0.042 0.000 0.978 121 A HN 0.915 nan 8.150 nan 0.000 0.507 122 G N 0.710 109.448 108.800 -0.103 0.000 2.218 122 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 122 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 122 G C -0.002 174.688 174.900 -0.350 0.000 0.994 122 G CA 0.366 45.329 45.100 -0.228 0.000 0.637 122 G HN 0.806 nan 8.290 nan 0.000 0.505 123 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 123 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 123 Y CA 0.000 58.148 58.100 0.081 0.000 1.940 123 Y CB 0.000 38.544 38.460 0.140 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758