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 2w80_1_C DATA FIRST_RESID 80 DATA SEQUENCE GLADALTAPL DHKDKGLQSL TLDQSVRKNE KLKLAAQGAE KTYGNGDSLN DATA SEQUENCE TGKLKNDKVS RFDFIRQIEV DGQLITLESG EFQVYKQSHS ALTAFQTEQI DATA SEQUENCE QDSEHSGKMV AKRQFRIGDI AGEHTSFDKL PEGGRATYRG TAFGSDDAGG DATA SEQUENCE KLTYTIDFAA KQGNGKIEHL KSPELNVDLA AADIKPDGKR HAVISGSVLY DATA SEQUENCE NQAEKGSYSL GIFGGKAQEV AGSAEVKTVN GIRHIGLAAK QEL 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 80 G C 0.000 174.919 174.900 0.031 0.000 0.946 80 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 81 L N 0.571 121.793 121.223 -0.001 0.000 1.973 81 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 81 L C 3.139 180.133 176.870 0.207 0.000 1.073 81 L CA 1.809 56.684 54.840 0.058 0.000 0.746 81 L CB -0.755 41.183 42.059 -0.202 0.000 0.891 81 L HN 0.334 nan 8.230 nan 0.000 0.433 82 A N -0.391 122.498 122.820 0.115 0.000 2.032 82 A HA -0.282 4.038 4.320 -0.001 0.000 0.221 82 A C 1.996 179.642 177.584 0.104 0.000 1.165 82 A CA 2.205 54.310 52.037 0.113 0.000 0.645 82 A CB -0.582 18.454 19.000 0.061 0.000 0.807 82 A HN 0.451 nan 8.150 nan 0.000 0.453 83 D N -0.591 119.863 120.400 0.090 0.000 2.162 83 D HA 0.099 4.739 4.640 -0.001 0.000 0.203 83 D C 2.106 178.456 176.300 0.082 0.000 0.967 83 D CA 1.160 55.200 54.000 0.066 0.000 0.840 83 D CB -0.141 40.683 40.800 0.040 0.000 0.972 83 D HN 0.347 nan 8.370 nan 0.000 0.482 84 A N 0.013 122.913 122.820 0.133 0.000 2.066 84 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 84 A C 1.945 179.601 177.584 0.119 0.000 1.157 84 A CA 0.673 52.789 52.037 0.131 0.000 0.670 84 A CB -0.221 18.901 19.000 0.203 0.000 0.804 84 A HN 0.198 nan 8.150 nan 0.000 0.453 85 L N -0.433 120.875 121.223 0.141 0.000 2.162 85 L HA -0.012 4.327 4.340 -0.001 0.000 0.205 85 L C 2.674 179.578 176.870 0.058 0.000 1.086 85 L CA 2.406 57.314 54.840 0.113 0.000 0.778 85 L CB -0.810 41.330 42.059 0.136 0.000 0.928 85 L HN 0.614 nan 8.230 nan 0.000 0.446 86 T N -4.172 110.412 114.554 0.049 0.000 3.056 86 T HA 0.366 4.715 4.350 -0.001 0.000 0.243 86 T C 1.022 175.729 174.700 0.011 0.000 0.995 86 T CA 0.307 62.419 62.100 0.020 0.000 1.091 86 T CB -0.371 68.508 68.868 0.019 0.000 0.990 86 T HN 0.105 nan 8.240 nan 0.000 0.464 87 A N 3.757 126.587 122.820 0.017 0.000 2.483 87 A HA 0.559 4.879 4.320 -0.001 0.000 0.238 87 A C -2.443 175.136 177.584 -0.007 0.000 1.070 87 A CA -0.963 51.075 52.037 0.001 0.000 0.770 87 A CB -0.445 18.556 19.000 0.001 0.000 1.008 87 A HN 0.390 nan 8.150 nan 0.000 0.497 88 P HA 0.310 nan 4.420 nan 0.000 0.284 88 P C -0.479 176.778 177.300 -0.073 0.000 1.258 88 P CA -0.725 62.352 63.100 -0.039 0.000 0.824 88 P CB 0.578 32.253 31.700 -0.042 0.000 1.038 89 L N 0.093 121.268 121.223 -0.081 0.000 2.776 89 L HA 0.019 4.358 4.340 -0.001 0.000 0.283 89 L C 0.215 176.921 176.870 -0.272 0.000 1.194 89 L CA 0.975 55.734 54.840 -0.135 0.000 0.947 89 L CB -1.652 40.341 42.059 -0.110 0.000 1.255 89 L HN 0.397 nan 8.230 nan 0.000 0.481 90 D N 2.099 122.372 120.400 -0.213 0.000 2.168 90 D HA 0.231 4.871 4.640 -0.001 0.000 0.246 90 D C 0.876 177.050 176.300 -0.210 0.000 1.050 90 D CA -0.467 53.393 54.000 -0.233 0.000 0.857 90 D CB 0.886 41.626 40.800 -0.100 0.000 1.169 90 D HN 0.559 nan 8.370 nan 0.000 0.453 91 H N 1.420 120.491 119.070 0.002 0.000 2.548 91 H HA 0.143 4.698 4.556 -0.001 0.000 0.268 91 H C 0.758 176.085 175.328 -0.002 0.000 0.975 91 H CA 0.527 56.575 56.048 0.001 0.000 1.195 91 H CB 0.712 30.476 29.762 0.004 0.000 1.397 91 H HN 0.233 nan 8.280 nan 0.000 0.572 92 K N 0.731 121.177 120.400 0.077 0.000 2.437 92 K HA 0.029 4.348 4.320 -0.001 0.000 0.198 92 K C -0.399 176.210 176.600 0.016 0.000 1.024 92 K CA -0.069 56.244 56.287 0.043 0.000 1.148 92 K CB 0.540 33.058 32.500 0.030 0.000 0.860 92 K HN 0.224 nan 8.250 nan 0.000 0.515 93 D N 2.165 122.570 120.400 0.008 0.000 2.341 93 D HA 0.069 4.709 4.640 -0.001 0.000 0.245 93 D C -0.186 176.105 176.300 -0.015 0.000 1.106 93 D CA 0.046 54.039 54.000 -0.010 0.000 0.905 93 D CB 0.926 41.714 40.800 -0.020 0.000 1.202 93 D HN -0.091 nan 8.370 nan 0.000 0.426 94 K N 0.891 121.273 120.400 -0.029 0.000 2.383 94 K HA 0.311 4.630 4.320 -0.001 0.000 0.286 94 K C 0.743 177.304 176.600 -0.065 0.000 1.051 94 K CA -0.340 55.919 56.287 -0.047 0.000 0.974 94 K CB 0.648 33.116 32.500 -0.054 0.000 0.968 94 K HN 0.372 nan 8.250 nan 0.000 0.475 95 G N 2.334 111.084 108.800 -0.083 0.000 2.636 95 G HA2 0.101 4.060 3.960 -0.001 0.000 0.246 95 G HA3 0.101 4.060 3.960 -0.001 0.000 0.246 95 G C -0.505 174.307 174.900 -0.146 0.000 1.216 95 G CA -0.678 44.358 45.100 -0.108 0.000 0.854 95 G HN 0.468 nan 8.290 nan 0.000 0.572 96 L N 0.181 121.318 121.223 -0.144 0.000 2.453 96 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 96 L C 1.645 178.471 176.870 -0.073 0.000 1.182 96 L CA 0.556 55.328 54.840 -0.113 0.000 0.858 96 L CB 0.980 42.966 42.059 -0.122 0.000 1.120 96 L HN 0.750 nan 8.230 nan 0.000 0.474 97 Q N 1.364 121.137 119.800 -0.045 0.000 2.204 97 Q HA 0.109 4.448 4.340 -0.001 0.000 0.198 97 Q C 0.038 176.031 176.000 -0.013 0.000 0.946 97 Q CA 0.665 56.456 55.803 -0.020 0.000 0.859 97 Q CB 0.433 29.176 28.738 0.008 0.000 0.946 97 Q HN 0.687 nan 8.270 nan 0.000 0.474 98 S N 0.067 115.760 115.700 -0.011 0.000 2.557 98 S HA 0.528 4.997 4.470 -0.001 0.000 0.291 98 S C -1.498 173.092 174.600 -0.016 0.000 1.116 98 S CA -0.740 57.459 58.200 -0.002 0.000 0.992 98 S CB 1.078 64.291 63.200 0.021 0.000 1.028 98 S HN 0.251 nan 8.310 nan 0.000 0.484 99 L N 4.537 125.748 121.223 -0.021 0.000 2.343 99 L HA 0.529 4.868 4.340 -0.001 0.000 0.278 99 L C -0.443 176.419 176.870 -0.014 0.000 0.996 99 L CA -0.318 54.505 54.840 -0.028 0.000 0.831 99 L CB 1.835 43.867 42.059 -0.046 0.000 1.232 99 L HN 0.679 nan 8.230 nan 0.000 0.413 100 T N 5.809 120.368 114.554 0.010 0.000 2.794 100 T HA 0.354 4.703 4.350 -0.001 0.000 0.296 100 T C 0.100 174.812 174.700 0.020 0.000 0.949 100 T CA -0.113 62.001 62.100 0.024 0.000 1.101 100 T CB 0.304 69.200 68.868 0.048 0.000 0.905 100 T HN 0.366 nan 8.240 nan 0.000 0.516 101 L N 4.153 125.378 121.223 0.003 0.000 2.295 101 L HA 0.326 4.665 4.340 -0.001 0.000 0.288 101 L C 1.046 177.935 176.870 0.031 0.000 1.079 101 L CA -0.247 54.595 54.840 0.003 0.000 0.830 101 L CB 0.542 42.561 42.059 -0.066 0.000 1.200 101 L HN 0.633 nan 8.230 nan 0.000 0.438 102 D N 0.760 121.189 120.400 0.048 0.000 2.602 102 D HA -0.034 4.605 4.640 -0.001 0.000 0.284 102 D C 1.380 177.708 176.300 0.048 0.000 1.065 102 D CA 0.765 54.794 54.000 0.048 0.000 0.923 102 D CB 0.631 41.464 40.800 0.056 0.000 1.373 102 D HN 0.495 nan 8.370 nan 0.000 0.492 103 Q N -0.262 119.578 119.800 0.066 0.000 2.319 103 Q HA 0.224 4.563 4.340 -0.001 0.000 0.209 103 Q C 1.350 177.406 176.000 0.093 0.000 0.884 103 Q CA 0.132 55.975 55.803 0.067 0.000 0.938 103 Q CB 0.924 29.708 28.738 0.077 0.000 1.098 103 Q HN 0.063 nan 8.270 nan 0.000 0.517 104 S N -0.003 115.780 115.700 0.138 0.000 2.470 104 S HA 0.059 4.529 4.470 -0.001 0.000 0.225 104 S C 0.498 175.140 174.600 0.070 0.000 1.006 104 S CA 0.286 58.647 58.200 0.269 0.000 0.934 104 S CB 0.619 63.995 63.200 0.293 0.000 0.778 104 S HN -0.001 nan 8.310 nan 0.000 0.517 105 V N 2.412 122.335 119.914 0.013 0.000 2.610 105 V HA 0.316 4.435 4.120 -0.001 0.000 0.298 105 V C -0.339 175.747 176.094 -0.013 0.000 1.067 105 V CA -0.974 61.313 62.300 -0.023 0.000 0.894 105 V CB 1.786 33.608 31.823 -0.003 0.000 1.015 105 V HN 0.151 nan 8.190 nan 0.000 0.432 106 R N 2.167 122.649 120.500 -0.030 0.000 2.774 106 R HA 0.205 4.544 4.340 -0.001 0.000 0.269 106 R C 1.392 177.689 176.300 -0.005 0.000 1.068 106 R CA -0.599 55.490 56.100 -0.018 0.000 1.180 106 R CB 0.367 30.650 30.300 -0.028 0.000 1.077 106 R HN 0.486 nan 8.270 nan 0.000 0.513 107 K N 1.279 121.678 120.400 -0.002 0.000 2.090 107 K HA -0.254 4.065 4.320 -0.001 0.000 0.218 107 K C 0.569 177.171 176.600 0.003 0.000 1.055 107 K CA 2.001 58.290 56.287 0.003 0.000 0.941 107 K CB -0.169 32.332 32.500 0.002 0.000 0.722 107 K HN 0.507 nan 8.250 nan 0.000 0.458 108 N N 0.497 119.197 118.700 -0.000 0.000 2.238 108 N HA 0.016 4.755 4.740 -0.001 0.000 0.235 108 N C -0.473 175.038 175.510 0.001 0.000 1.209 108 N CA -0.014 53.036 53.050 0.001 0.000 0.879 108 N CB 0.799 39.285 38.487 -0.001 0.000 1.136 108 N HN 0.506 nan 8.380 nan 0.000 0.517 109 E N 0.168 120.368 120.200 -0.000 0.000 2.254 109 E HA 0.371 4.720 4.350 -0.001 0.000 0.261 109 E C -0.550 176.057 176.600 0.011 0.000 1.051 109 E CA -0.613 55.788 56.400 0.002 0.000 0.902 109 E CB 1.294 30.989 29.700 -0.008 0.000 1.168 109 E HN -0.303 nan 8.360 nan 0.000 0.423 110 K N 1.363 121.774 120.400 0.017 0.000 2.221 110 K HA 0.422 4.742 4.320 -0.001 0.000 0.258 110 K C -1.032 175.597 176.600 0.048 0.000 0.944 110 K CA -1.010 55.294 56.287 0.028 0.000 0.823 110 K CB 1.685 34.196 32.500 0.018 0.000 1.113 110 K HN 0.478 nan 8.250 nan 0.000 0.431 111 L N 2.060 123.326 121.223 0.071 0.000 2.319 111 L HA 0.360 4.699 4.340 -0.001 0.000 0.281 111 L C -0.549 176.399 176.870 0.130 0.000 1.005 111 L CA -0.204 54.690 54.840 0.089 0.000 0.828 111 L CB 1.144 43.208 42.059 0.009 0.000 1.227 111 L HN 0.480 nan 8.230 nan 0.000 0.415 112 K N 6.215 126.693 120.400 0.130 0.000 2.292 112 K HA 0.494 4.814 4.320 -0.001 0.000 0.270 112 K C -1.334 175.350 176.600 0.139 0.000 1.062 112 K CA -0.492 55.860 56.287 0.109 0.000 0.916 112 K CB 0.554 33.099 32.500 0.075 0.000 1.166 112 K HN 0.683 nan 8.250 nan 0.000 0.458 113 L N 2.932 124.230 121.223 0.126 0.000 2.343 113 L HA 0.699 5.039 4.340 -0.001 0.000 0.275 113 L C -0.228 176.739 176.870 0.162 0.000 1.056 113 L CA -0.773 54.135 54.840 0.112 0.000 0.804 113 L CB 1.735 43.748 42.059 -0.076 0.000 1.203 113 L HN 0.742 nan 8.230 nan 0.000 0.440 114 A N 2.448 125.420 122.820 0.254 0.000 2.547 114 A HA 0.930 5.249 4.320 -0.001 0.000 0.297 114 A C -1.314 176.445 177.584 0.291 0.000 1.056 114 A CA -0.149 52.026 52.037 0.231 0.000 0.688 114 A CB 1.965 21.050 19.000 0.143 0.000 1.282 114 A HN 0.918 nan 8.150 nan 0.000 0.400 115 A N 0.949 123.904 122.820 0.226 0.000 2.596 115 A HA 0.626 4.945 4.320 -0.001 0.000 0.305 115 A C -0.169 177.468 177.584 0.087 0.000 1.032 115 A CA 0.474 52.596 52.037 0.141 0.000 0.776 115 A CB 0.582 19.644 19.000 0.102 0.000 1.253 115 A HN 2.351 nan 8.150 nan 0.000 0.402 116 Q N 0.409 120.231 119.800 0.037 0.000 2.457 116 Q HA -0.082 4.258 4.340 -0.001 0.000 0.283 116 Q C 1.143 177.162 176.000 0.031 0.000 1.234 116 Q CA 3.021 58.835 55.803 0.019 0.000 0.877 116 Q CB -1.567 27.169 28.738 -0.002 0.000 1.250 116 Q HN 2.924 nan 8.270 nan 0.000 0.481 117 G N -3.269 105.554 108.800 0.039 0.000 2.131 117 G HA2 0.067 4.026 3.960 -0.001 0.000 0.223 117 G HA3 0.067 4.026 3.960 -0.001 0.000 0.223 117 G C 0.126 175.051 174.900 0.042 0.000 0.990 117 G CA 0.357 45.477 45.100 0.034 0.000 0.671 117 G HN 1.431 nan 8.290 nan 0.000 0.521 118 A N -0.869 121.990 122.820 0.064 0.000 2.483 118 A HA 1.003 5.322 4.320 -0.001 0.000 0.286 118 A C -0.259 177.375 177.584 0.083 0.000 1.207 118 A CA 0.292 52.371 52.037 0.071 0.000 0.764 118 A CB 1.949 21.003 19.000 0.090 0.000 1.341 118 A HN 1.158 nan 8.150 nan 0.000 0.428 119 E N -0.111 120.129 120.200 0.066 0.000 2.478 119 E HA 0.477 4.826 4.350 -0.001 0.000 0.293 119 E C -1.815 174.787 176.600 0.004 0.000 1.011 119 E CA -0.443 55.988 56.400 0.052 0.000 0.834 119 E CB 1.421 31.142 29.700 0.035 0.000 1.226 119 E HN 0.694 nan 8.360 nan 0.000 0.419 120 K N 1.582 121.972 120.400 -0.018 0.000 2.575 120 K HA 0.522 4.841 4.320 -0.001 0.000 0.279 120 K C -1.789 174.679 176.600 -0.220 0.000 0.969 120 K CA -0.506 55.683 56.287 -0.162 0.000 0.868 120 K CB 2.398 34.752 32.500 -0.243 0.000 1.457 120 K HN 0.433 nan 8.250 nan 0.000 0.426 121 T N 1.956 116.267 114.554 -0.406 0.000 2.848 121 T HA 0.544 4.893 4.350 -0.001 0.000 0.285 121 T C -1.574 172.810 174.700 -0.526 0.000 0.995 121 T CA -0.470 61.451 62.100 -0.299 0.000 0.970 121 T CB 0.437 69.228 68.868 -0.129 0.000 0.976 121 T HN 0.349 nan 8.240 nan 0.000 0.441 122 Y N -0.057 120.199 120.300 -0.073 0.000 2.602 122 Y HA 0.721 5.270 4.550 -0.001 0.000 0.342 122 Y C 0.669 176.536 175.900 -0.054 0.000 1.029 122 Y CA -1.100 56.959 58.100 -0.070 0.000 1.080 122 Y CB 2.106 40.504 38.460 -0.104 0.000 1.284 122 Y HN 1.006 nan 8.280 nan 0.000 0.485 123 G N 2.455 111.321 108.800 0.110 0.000 3.199 123 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.680 123 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.680 123 G C -1.545 173.417 174.900 0.103 0.000 1.197 123 G CA -0.951 44.220 45.100 0.118 0.000 1.143 123 G HN 0.821 nan 8.290 nan 0.000 0.492 124 N N 1.385 120.120 118.700 0.058 0.000 2.457 124 N HA 0.527 5.266 4.740 -0.001 0.000 0.250 124 N C 1.250 176.786 175.510 0.043 0.000 0.982 124 N CA 0.834 53.910 53.050 0.042 0.000 0.941 124 N CB 1.156 39.659 38.487 0.027 0.000 1.120 124 N HN 1.969 nan 8.380 nan 0.000 0.505 125 G N 2.952 111.779 108.800 0.045 0.000 2.194 125 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.236 125 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.236 125 G C -0.384 174.549 174.900 0.056 0.000 0.987 125 G CA -0.115 45.013 45.100 0.047 0.000 0.635 125 G HN 0.624 nan 8.290 nan 0.000 0.520 126 D N 0.799 121.244 120.400 0.074 0.000 2.345 126 D HA 0.519 5.158 4.640 -0.001 0.000 0.247 126 D C 0.530 176.895 176.300 0.108 0.000 1.108 126 D CA 0.647 54.716 54.000 0.115 0.000 0.894 126 D CB 1.503 42.423 40.800 0.200 0.000 1.203 126 D HN 0.213 nan 8.370 nan 0.000 0.430 127 S N 1.659 117.427 115.700 0.114 0.000 2.562 127 S HA 0.440 4.909 4.470 -0.001 0.000 0.275 127 S C -0.725 173.927 174.600 0.085 0.000 1.281 127 S CA -0.819 57.425 58.200 0.073 0.000 1.045 127 S CB 0.431 63.668 63.200 0.062 0.000 0.962 127 S HN 0.342 nan 8.310 nan 0.000 0.503 128 L N 5.212 126.426 121.223 -0.014 0.000 2.287 128 L HA 0.469 4.808 4.340 -0.001 0.000 0.287 128 L C 0.122 176.985 176.870 -0.011 0.000 1.022 128 L CA -0.113 54.687 54.840 -0.066 0.000 0.814 128 L CB 1.154 43.096 42.059 -0.196 0.000 1.217 128 L HN 0.839 nan 8.230 nan 0.000 0.420 129 N N 2.674 121.387 118.700 0.022 0.000 2.466 129 N HA -0.013 4.727 4.740 -0.001 0.000 0.263 129 N C 0.330 175.849 175.510 0.015 0.000 1.178 129 N CA 0.469 53.531 53.050 0.020 0.000 0.983 129 N CB 0.526 39.032 38.487 0.031 0.000 1.331 129 N HN 0.882 nan 8.380 nan 0.000 0.500 130 T N -0.431 114.120 114.554 -0.004 0.000 3.081 130 T HA 0.066 4.415 4.350 -0.001 0.000 0.255 130 T C 1.959 176.647 174.700 -0.021 0.000 1.113 130 T CA 0.288 62.381 62.100 -0.010 0.000 1.082 130 T CB 0.133 68.978 68.868 -0.038 0.000 0.939 130 T HN 0.392 nan 8.240 nan 0.000 0.506 131 G N 2.350 111.138 108.800 -0.020 0.000 2.475 131 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.220 131 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.220 131 G C 1.620 176.506 174.900 -0.023 0.000 1.125 131 G CA 0.381 45.464 45.100 -0.028 0.000 0.755 131 G HN 0.431 nan 8.290 nan 0.000 0.565 132 K N -0.139 120.258 120.400 -0.005 0.000 2.487 132 K HA 0.210 4.530 4.320 -0.001 0.000 0.192 132 K C 0.642 177.245 176.600 0.004 0.000 1.027 132 K CA 0.013 56.303 56.287 0.004 0.000 1.054 132 K CB 0.125 32.642 32.500 0.027 0.000 0.824 132 K HN 0.318 nan 8.250 nan 0.000 0.510 133 L N 1.138 122.357 121.223 -0.006 0.000 2.375 133 L HA 0.274 4.614 4.340 -0.001 0.000 0.268 133 L C 0.285 177.112 176.870 -0.071 0.000 1.058 133 L CA -0.878 53.945 54.840 -0.027 0.000 0.803 133 L CB 0.912 42.964 42.059 -0.012 0.000 1.212 133 L HN -0.182 nan 8.230 nan 0.000 0.451 134 K N 1.279 121.624 120.400 -0.093 0.000 2.326 134 K HA 0.146 4.465 4.320 -0.001 0.000 0.275 134 K C -0.564 175.936 176.600 -0.167 0.000 1.018 134 K CA -0.381 55.839 56.287 -0.112 0.000 0.962 134 K CB 0.403 32.840 32.500 -0.105 0.000 0.953 134 K HN 0.395 nan 8.250 nan 0.000 0.475 135 N N 2.017 120.622 118.700 -0.160 0.000 2.503 135 N HA 0.017 4.756 4.740 -0.001 0.000 0.267 135 N C -0.794 174.558 175.510 -0.263 0.000 1.214 135 N CA 0.203 53.128 53.050 -0.209 0.000 0.959 135 N CB 0.501 38.903 38.487 -0.141 0.000 1.142 135 N HN 0.502 nan 8.380 nan 0.000 0.455 136 D N -0.480 119.669 120.400 -0.419 0.000 2.837 136 D HA -0.186 4.453 4.640 -0.001 0.000 0.230 136 D C -0.715 175.363 176.300 -0.371 0.000 1.152 136 D CA 1.250 55.013 54.000 -0.395 0.000 0.736 136 D CB -0.731 40.022 40.800 -0.078 0.000 1.084 136 D HN 0.561 nan 8.370 nan 0.000 0.429 137 K N -1.078 118.975 120.400 -0.578 0.000 2.509 137 K HA 0.594 4.913 4.320 -0.001 0.000 0.266 137 K C -0.512 175.890 176.600 -0.331 0.000 0.987 137 K CA -0.910 55.201 56.287 -0.292 0.000 0.868 137 K CB 2.461 34.856 32.500 -0.175 0.000 1.421 137 K HN -0.202 nan 8.250 nan 0.000 0.444 138 V N 1.977 121.802 119.914 -0.148 0.000 2.385 138 V HA 0.156 4.275 4.120 -0.001 0.000 0.269 138 V C -0.258 175.728 176.094 -0.180 0.000 1.043 138 V CA -0.259 61.928 62.300 -0.189 0.000 0.906 138 V CB 1.129 32.809 31.823 -0.237 0.000 0.995 138 V HN 0.660 nan 8.190 nan 0.000 0.467 139 S N 5.917 121.509 115.700 -0.180 0.000 2.525 139 S HA 0.606 5.076 4.470 -0.001 0.000 0.278 139 S C -0.078 174.402 174.600 -0.201 0.000 1.234 139 S CA -0.700 57.386 58.200 -0.191 0.000 1.058 139 S CB 0.767 63.896 63.200 -0.117 0.000 0.983 139 S HN 0.678 nan 8.310 nan 0.000 0.495 140 R N 1.747 122.052 120.500 -0.324 0.000 2.534 140 R HA 0.596 4.935 4.340 -0.001 0.000 0.301 140 R C -1.385 174.687 176.300 -0.380 0.000 0.961 140 R CA -0.367 55.612 56.100 -0.202 0.000 0.871 140 R CB 1.248 31.488 30.300 -0.099 0.000 1.170 140 R HN 0.463 nan 8.270 nan 0.000 0.446 141 F N 0.021 120.051 119.950 0.132 0.000 2.611 141 F HA 0.342 4.869 4.527 -0.001 0.000 0.324 141 F C 0.261 176.198 175.800 0.228 0.000 1.061 141 F CA -1.008 57.102 58.000 0.185 0.000 0.954 141 F CB 1.575 40.729 39.000 0.258 0.000 1.301 141 F HN 0.257 nan 8.300 nan 0.000 0.482 142 D N 1.359 121.992 120.400 0.388 0.000 2.255 142 D HA 0.357 4.996 4.640 -0.001 0.000 0.249 142 D C -0.842 175.673 176.300 0.360 0.000 1.078 142 D CA 0.182 54.353 54.000 0.284 0.000 0.896 142 D CB 1.512 42.404 40.800 0.153 0.000 1.194 142 D HN 0.350 nan 8.370 nan 0.000 0.429 143 F N 0.009 120.072 119.950 0.188 0.000 2.599 143 F HA 0.708 5.234 4.527 -0.001 0.000 0.311 143 F C -1.507 174.362 175.800 0.115 0.000 1.076 143 F CA -1.054 57.034 58.000 0.147 0.000 0.937 143 F CB 1.188 40.304 39.000 0.193 0.000 1.282 143 F HN 0.138 nan 8.300 nan 0.000 0.460 144 I N 3.155 123.850 120.570 0.209 0.000 2.533 144 I HA 0.449 4.618 4.170 -0.001 0.000 0.290 144 I C -0.870 175.407 176.117 0.267 0.000 1.056 144 I CA -0.830 60.530 61.300 0.099 0.000 1.057 144 I CB 2.272 40.292 38.000 0.032 0.000 1.240 144 I HN 0.770 nan 8.210 nan 0.000 0.423 145 R N 5.894 126.548 120.500 0.256 0.000 2.393 145 R HA 0.613 4.953 4.340 -0.001 0.000 0.310 145 R C -1.217 175.132 176.300 0.083 0.000 0.968 145 R CA -0.336 55.869 56.100 0.174 0.000 0.867 145 R CB 1.396 31.794 30.300 0.164 0.000 1.124 145 R HN 0.657 nan 8.270 nan 0.000 0.450 146 Q N 4.108 123.939 119.800 0.052 0.000 2.416 146 Q HA 0.450 4.789 4.340 -0.001 0.000 0.281 146 Q C -1.009 175.001 176.000 0.018 0.000 1.067 146 Q CA -0.968 54.853 55.803 0.031 0.000 0.809 146 Q CB 2.841 31.596 28.738 0.028 0.000 1.418 146 Q HN 0.691 nan 8.270 nan 0.000 0.411 147 I N -2.513 118.064 120.570 0.011 0.000 2.689 147 I HA 0.581 4.750 4.170 -0.001 0.000 0.299 147 I C -0.678 175.442 176.117 0.004 0.000 1.059 147 I CA -0.944 60.359 61.300 0.005 0.000 1.055 147 I CB 2.221 40.221 38.000 0.001 0.000 1.243 147 I HN 0.506 nan 8.210 nan 0.000 0.425 148 E N 3.745 123.946 120.200 0.002 0.000 2.105 148 E HA 0.423 4.772 4.350 -0.001 0.000 0.285 148 E C -1.316 175.284 176.600 -0.001 0.000 1.055 148 E CA -0.488 55.913 56.400 0.001 0.000 0.843 148 E CB 1.167 30.866 29.700 -0.001 0.000 1.067 148 E HN 0.539 nan 8.360 nan 0.000 0.398 149 V N 4.926 124.839 119.914 -0.001 0.000 2.357 149 V HA 0.140 4.260 4.120 -0.001 0.000 0.284 149 V C -0.325 175.767 176.094 -0.003 0.000 1.018 149 V CA -0.921 61.377 62.300 -0.004 0.000 0.841 149 V CB 1.529 33.349 31.823 -0.005 0.000 0.991 149 V HN 0.813 nan 8.190 nan 0.000 0.437 150 D N 4.378 124.776 120.400 -0.004 0.000 2.697 150 D HA -0.191 4.449 4.640 -0.001 0.000 0.238 150 D C 1.396 177.695 176.300 -0.002 0.000 1.152 150 D CA 1.583 55.581 54.000 -0.003 0.000 0.666 150 D CB -1.017 39.781 40.800 -0.004 0.000 1.037 150 D HN 1.429 nan 8.370 nan 0.000 0.423 151 G N -0.069 108.729 108.800 -0.002 0.000 2.196 151 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.268 151 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.268 151 G C 0.254 175.154 174.900 -0.000 0.000 0.975 151 G CA 1.143 46.242 45.100 -0.002 0.000 0.648 151 G HN 0.757 nan 8.290 nan 0.000 0.538 152 Q N -0.049 119.752 119.800 0.001 0.000 2.274 152 Q HA 0.742 5.081 4.340 -0.001 0.000 0.260 152 Q C -0.352 175.650 176.000 0.004 0.000 0.974 152 Q CA -1.138 54.667 55.803 0.003 0.000 0.876 152 Q CB 1.663 30.404 28.738 0.005 0.000 1.297 152 Q HN 0.314 nan 8.270 nan 0.000 0.446 153 L N 3.746 124.972 121.223 0.005 0.000 2.265 153 L HA 0.460 4.800 4.340 -0.001 0.000 0.288 153 L C -0.270 176.606 176.870 0.010 0.000 1.058 153 L CA -0.535 54.309 54.840 0.007 0.000 0.809 153 L CB 0.693 42.756 42.059 0.007 0.000 1.179 153 L HN 0.597 nan 8.230 nan 0.000 0.429 154 I N 2.246 122.823 120.570 0.011 0.000 2.404 154 I HA 0.210 4.379 4.170 -0.001 0.000 0.293 154 I C 0.250 176.377 176.117 0.017 0.000 0.992 154 I CA -0.439 60.870 61.300 0.015 0.000 1.149 154 I CB 2.075 40.084 38.000 0.014 0.000 1.315 154 I HN 0.476 nan 8.210 nan 0.000 0.446 155 T N 6.934 121.499 114.554 0.018 0.000 2.752 155 T HA 0.268 4.617 4.350 -0.001 0.000 0.295 155 T C 1.196 175.907 174.700 0.020 0.000 0.923 155 T CA 0.041 62.152 62.100 0.018 0.000 1.112 155 T CB 0.459 69.331 68.868 0.008 0.000 0.884 155 T HN 0.412 nan 8.240 nan 0.000 0.525 156 L N 2.551 123.789 121.223 0.025 0.000 2.408 156 L HA 0.424 4.763 4.340 -0.001 0.000 0.215 156 L C 1.076 177.966 176.870 0.032 0.000 1.081 156 L CA 0.391 55.246 54.840 0.024 0.000 0.840 156 L CB 0.369 42.439 42.059 0.018 0.000 1.002 156 L HN 0.583 nan 8.230 nan 0.000 0.468 157 E N -0.394 119.834 120.200 0.046 0.000 2.401 157 E HA 0.302 4.652 4.350 -0.001 0.000 0.283 157 E C -1.558 175.023 176.600 -0.031 0.000 1.053 157 E CA -0.178 56.259 56.400 0.062 0.000 0.842 157 E CB 1.976 31.766 29.700 0.149 0.000 1.222 157 E HN -0.017 nan 8.360 nan 0.000 0.429 158 S N 1.625 117.189 115.700 -0.227 0.000 2.607 158 S HA 1.005 5.474 4.470 -0.001 0.000 0.273 158 S C 0.053 174.206 174.600 -0.746 0.000 1.148 158 S CA 0.209 58.002 58.200 -0.678 0.000 0.833 158 S CB 2.198 65.195 63.200 -0.338 0.000 1.130 158 S HN 1.038 nan 8.310 nan 0.000 0.470 159 G N 0.828 109.017 108.800 -1.017 0.000 2.470 159 G HA2 0.275 4.235 3.960 -0.001 0.000 0.145 159 G HA3 0.275 4.235 3.960 -0.001 0.000 0.145 159 G C -1.767 173.127 174.900 -0.011 0.000 1.223 159 G CA -0.282 44.621 45.100 -0.327 0.000 1.058 159 G HN 0.964 nan 8.290 nan 0.000 0.469 160 E N -0.455 120.019 120.200 0.455 0.000 2.171 160 E HA 0.619 4.969 4.350 -0.001 0.000 0.271 160 E C -1.689 175.311 176.600 0.666 0.000 0.916 160 E CA -0.826 55.889 56.400 0.526 0.000 0.774 160 E CB 1.591 31.472 29.700 0.302 0.000 1.128 160 E HN 0.367 nan 8.360 nan 0.000 0.403 161 F N 3.489 123.664 119.950 0.375 0.000 2.427 161 F HA 0.341 4.867 4.527 -0.001 0.000 0.346 161 F C -0.688 175.138 175.800 0.043 0.000 1.120 161 F CA -0.353 57.632 58.000 -0.024 0.000 1.033 161 F CB 1.240 40.193 39.000 -0.078 0.000 1.126 161 F HN 0.432 nan 8.300 nan 0.000 0.462 162 Q N 4.415 123.828 119.800 -0.645 0.000 2.342 162 Q HA 0.700 5.040 4.340 -0.001 0.000 0.267 162 Q C -1.494 174.125 176.000 -0.636 0.000 1.038 162 Q CA -1.123 54.432 55.803 -0.413 0.000 0.832 162 Q CB 2.930 31.578 28.738 -0.150 0.000 1.323 162 Q HN 0.491 nan 8.270 nan 0.000 0.448 163 V N 2.555 122.258 119.914 -0.350 0.000 2.483 163 V HA 0.298 4.417 4.120 -0.001 0.000 0.297 163 V C -1.529 174.466 176.094 -0.164 0.000 1.027 163 V CA -0.830 61.315 62.300 -0.259 0.000 0.855 163 V CB 1.186 32.937 31.823 -0.119 0.000 0.995 163 V HN 0.678 nan 8.190 nan 0.000 0.424 164 Y N 4.920 125.077 120.300 -0.239 0.000 2.331 164 Y HA 0.582 5.131 4.550 -0.001 0.000 0.338 164 Y C 0.032 175.862 175.900 -0.117 0.000 0.976 164 Y CA -0.405 57.568 58.100 -0.212 0.000 1.137 164 Y CB 1.238 39.561 38.460 -0.228 0.000 1.172 164 Y HN 0.603 nan 8.280 nan 0.000 0.478 165 K N 5.902 126.014 120.400 -0.480 0.000 2.270 165 K HA 0.464 4.783 4.320 -0.001 0.000 0.255 165 K C -1.132 175.268 176.600 -0.333 0.000 0.936 165 K CA -0.445 55.663 56.287 -0.298 0.000 0.809 165 K CB 1.385 33.748 32.500 -0.229 0.000 1.131 165 K HN 0.874 nan 8.250 nan 0.000 0.427 166 Q N 0.756 120.465 119.800 -0.152 0.000 3.156 166 Q HA 0.305 4.645 4.340 -0.001 0.000 0.301 166 Q C 0.407 176.334 176.000 -0.121 0.000 1.026 166 Q CA -0.843 54.909 55.803 -0.086 0.000 0.827 166 Q CB 1.636 30.402 28.738 0.047 0.000 1.490 166 Q HN 0.619 nan 8.270 nan 0.000 0.492 167 S N -0.372 115.254 115.700 -0.124 0.000 2.458 167 S HA 0.027 4.496 4.470 -0.001 0.000 0.223 167 S C 0.694 174.957 174.600 -0.561 0.000 1.019 167 S CA 0.547 58.544 58.200 -0.338 0.000 0.937 167 S CB 0.096 63.059 63.200 -0.394 0.000 0.788 167 S HN 0.418 nan 8.310 nan 0.000 0.511 168 H N 0.097 119.162 119.070 -0.008 0.000 3.078 168 H HA 0.367 4.923 4.556 -0.001 0.000 0.263 168 H C 0.095 175.338 175.328 -0.142 0.000 1.177 168 H CA 0.207 56.251 56.048 -0.007 0.000 1.128 168 H CB 0.555 30.371 29.762 0.090 0.000 1.623 168 H HN 0.376 nan 8.280 nan 0.000 0.592 169 S N 0.393 115.993 115.700 -0.166 0.000 2.625 169 S HA 0.856 5.325 4.470 -0.001 0.000 0.271 169 S C -1.015 173.412 174.600 -0.288 0.000 1.161 169 S CA -0.427 57.471 58.200 -0.504 0.000 0.820 169 S CB 3.094 65.821 63.200 -0.789 0.000 1.137 169 S HN 0.336 nan 8.310 nan 0.000 0.470 170 A N 0.114 122.745 122.820 -0.315 0.000 2.590 170 A HA 0.713 5.033 4.320 -0.001 0.000 0.294 170 A C -1.798 175.730 177.584 -0.094 0.000 1.046 170 A CA -0.663 51.296 52.037 -0.130 0.000 0.684 170 A CB 0.742 19.669 19.000 -0.122 0.000 1.279 170 A HN 2.077 nan 8.150 nan 0.000 0.415 171 L N -1.164 120.068 121.223 0.014 0.000 2.415 171 L HA 1.020 5.359 4.340 -0.001 0.000 0.256 171 L C -0.140 176.721 176.870 -0.014 0.000 1.010 171 L CA -0.207 54.647 54.840 0.024 0.000 0.826 171 L CB 1.801 43.907 42.059 0.078 0.000 1.405 171 L HN 1.144 nan 8.230 nan 0.000 0.410 172 T N -0.952 113.551 114.554 -0.086 0.000 2.912 172 T HA 0.983 5.332 4.350 -0.001 0.000 0.288 172 T C -0.362 174.148 174.700 -0.317 0.000 1.030 172 T CA -0.067 61.830 62.100 -0.338 0.000 1.020 172 T CB 1.683 70.346 68.868 -0.342 0.000 1.056 172 T HN 1.407 nan 8.240 nan 0.000 0.480 173 A N 1.621 124.095 122.820 -0.577 0.000 2.539 173 A HA 0.803 5.122 4.320 -0.001 0.000 0.296 173 A C -1.592 175.541 177.584 -0.753 0.000 1.073 173 A CA -0.969 50.776 52.037 -0.486 0.000 0.700 173 A CB 1.239 20.147 19.000 -0.154 0.000 1.296 173 A HN 0.750 nan 8.150 nan 0.000 0.405 174 F N 0.522 120.222 119.950 -0.417 0.000 2.449 174 F HA 0.549 5.075 4.527 -0.001 0.000 0.342 174 F C 0.327 176.054 175.800 -0.121 0.000 1.127 174 F CA -0.310 57.559 58.000 -0.219 0.000 0.975 174 F CB 2.460 41.318 39.000 -0.237 0.000 1.146 174 F HN 0.555 nan 8.300 nan 0.000 0.444 175 Q N 2.959 122.980 119.800 0.368 0.000 2.466 175 Q HA 0.311 4.650 4.340 -0.001 0.000 0.242 175 Q C -0.708 175.571 176.000 0.465 0.000 1.046 175 Q CA -0.326 55.750 55.803 0.455 0.000 0.841 175 Q CB 0.825 29.834 28.738 0.452 0.000 1.193 175 Q HN 0.630 nan 8.270 nan 0.000 0.508 176 T N 3.926 118.708 114.554 0.380 0.000 2.870 176 T HA 0.120 4.469 4.350 -0.001 0.000 0.300 176 T C 0.532 175.339 174.700 0.179 0.000 0.989 176 T CA -0.250 62.029 62.100 0.298 0.000 1.139 176 T CB 0.677 69.672 68.868 0.212 0.000 0.920 176 T HN 0.532 nan 8.240 nan 0.000 0.537 177 E N 1.652 121.912 120.200 0.100 0.000 2.421 177 E HA 0.120 4.469 4.350 -0.001 0.000 0.209 177 E C 0.234 176.849 176.600 0.025 0.000 0.871 177 E CA 0.390 56.823 56.400 0.056 0.000 1.064 177 E CB 0.777 30.495 29.700 0.030 0.000 1.075 177 E HN 0.658 nan 8.360 nan 0.000 0.513 178 Q N 0.611 120.414 119.800 0.006 0.000 2.284 178 Q HA 0.509 4.848 4.340 -0.001 0.000 0.269 178 Q C -0.688 175.315 176.000 0.006 0.000 1.026 178 Q CA -0.417 55.384 55.803 -0.003 0.000 0.831 178 Q CB 2.975 31.696 28.738 -0.027 0.000 1.322 178 Q HN 0.085 nan 8.270 nan 0.000 0.419 179 I N -1.890 118.689 120.570 0.016 0.000 2.846 179 I HA 0.496 4.665 4.170 -0.001 0.000 0.307 179 I C -0.438 175.689 176.117 0.017 0.000 1.053 179 I CA -1.119 60.194 61.300 0.022 0.000 1.050 179 I CB 2.034 40.051 38.000 0.028 0.000 1.239 179 I HN 0.568 nan 8.210 nan 0.000 0.439 180 Q N 2.663 122.475 119.800 0.020 0.000 2.330 180 Q HA 0.007 4.346 4.340 -0.001 0.000 0.279 180 Q C -0.388 175.629 176.000 0.027 0.000 1.024 180 Q CA 0.125 55.943 55.803 0.024 0.000 0.900 180 Q CB 0.592 29.345 28.738 0.025 0.000 1.221 180 Q HN 0.772 nan 8.270 nan 0.000 0.396 181 D N 1.001 121.423 120.400 0.036 0.000 2.443 181 D HA -0.085 4.554 4.640 -0.001 0.000 0.234 181 D C 0.755 177.078 176.300 0.039 0.000 1.172 181 D CA 0.883 54.907 54.000 0.040 0.000 0.878 181 D CB 0.858 41.692 40.800 0.056 0.000 1.204 181 D HN 0.594 nan 8.370 nan 0.000 0.453 182 S N 1.718 117.437 115.700 0.032 0.000 2.436 182 S HA -0.080 4.389 4.470 -0.001 0.000 0.228 182 S C 1.202 175.816 174.600 0.023 0.000 1.014 182 S CA 0.423 58.637 58.200 0.023 0.000 0.950 182 S CB -0.033 63.177 63.200 0.017 0.000 0.784 182 S HN 0.554 nan 8.310 nan 0.000 0.504 183 E N 0.235 120.459 120.200 0.041 0.000 2.340 183 E HA 0.178 4.528 4.350 -0.001 0.000 0.198 183 E C 0.026 176.660 176.600 0.056 0.000 0.961 183 E CA 0.406 56.831 56.400 0.041 0.000 0.905 183 E CB 0.097 29.829 29.700 0.053 0.000 0.884 183 E HN 0.545 nan 8.360 nan 0.000 0.491 184 H N 0.802 119.872 119.070 -0.000 0.000 2.689 184 H HA 0.221 4.777 4.556 -0.001 0.000 0.346 184 H C -0.873 174.455 175.328 -0.001 0.000 1.037 184 H CA -0.544 55.504 56.048 -0.001 0.000 1.234 184 H CB 1.524 31.285 29.762 -0.001 0.000 1.572 184 H HN -0.123 nan 8.280 nan 0.000 0.524 185 S N 2.717 118.444 115.700 0.045 0.000 2.411 185 S HA 0.459 4.928 4.470 -0.001 0.000 0.304 185 S C 1.082 175.824 174.600 0.237 0.000 1.098 185 S CA 0.290 58.544 58.200 0.090 0.000 1.068 185 S CB 0.438 63.628 63.200 -0.016 0.000 1.032 185 S HN 0.940 nan 8.310 nan 0.000 0.511 186 G N 2.176 111.097 108.800 0.200 0.000 2.559 186 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.202 186 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.202 186 G C -0.270 174.662 174.900 0.053 0.000 0.992 186 G CA -0.398 44.786 45.100 0.140 0.000 0.764 186 G HN 0.797 nan 8.290 nan 0.000 0.525 187 K N 1.053 121.495 120.400 0.070 0.000 2.376 187 K HA 0.714 5.033 4.320 -0.001 0.000 0.257 187 K C -0.345 176.268 176.600 0.022 0.000 0.939 187 K CA -0.913 55.377 56.287 0.004 0.000 0.809 187 K CB 0.700 33.183 32.500 -0.028 0.000 1.121 187 K HN -0.005 nan 8.250 nan 0.000 0.425 188 M N 3.526 123.128 119.600 0.004 0.000 2.363 188 M HA 0.376 4.855 4.480 -0.001 0.000 0.343 188 M C -0.570 175.731 176.300 0.002 0.000 1.165 188 M CA -0.960 54.343 55.300 0.004 0.000 1.046 188 M CB 1.514 34.111 32.600 -0.005 0.000 1.648 188 M HN 0.279 nan 8.290 nan 0.000 0.452 189 V N 1.760 121.678 119.914 0.007 0.000 2.680 189 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 189 V C -0.021 176.078 176.094 0.009 0.000 1.052 189 V CA -1.214 61.091 62.300 0.008 0.000 0.908 189 V CB 1.996 33.827 31.823 0.013 0.000 1.001 189 V HN 0.972 nan 8.190 nan 0.000 0.431 190 A N 4.535 127.361 122.820 0.009 0.000 2.444 190 A HA 0.588 4.907 4.320 -0.001 0.000 0.273 190 A C -0.011 177.585 177.584 0.020 0.000 1.136 190 A CA 0.142 52.187 52.037 0.013 0.000 0.799 190 A CB -0.089 18.917 19.000 0.011 0.000 1.081 190 A HN 0.745 nan 8.150 nan 0.000 0.509 191 K N 3.142 123.558 120.400 0.028 0.000 2.588 191 K HA 0.287 4.606 4.320 -0.001 0.000 0.250 191 K C -1.118 175.515 176.600 0.054 0.000 0.972 191 K CA -0.475 55.833 56.287 0.035 0.000 0.821 191 K CB 1.157 33.675 32.500 0.031 0.000 1.249 191 K HN 0.809 nan 8.250 nan 0.000 0.442 192 R N 3.435 123.969 120.500 0.058 0.000 2.207 192 R HA 0.279 4.619 4.340 -0.001 0.000 0.334 192 R C -0.578 175.778 176.300 0.093 0.000 1.013 192 R CA -0.468 55.682 56.100 0.084 0.000 0.858 192 R CB 1.562 31.906 30.300 0.074 0.000 1.094 192 R HN 0.559 nan 8.270 nan 0.000 0.457 193 Q N 2.132 122.010 119.800 0.129 0.000 2.421 193 Q HA 0.439 4.779 4.340 -0.001 0.000 0.280 193 Q C -1.598 174.532 176.000 0.216 0.000 1.085 193 Q CA -0.832 55.045 55.803 0.123 0.000 0.807 193 Q CB 3.013 31.791 28.738 0.066 0.000 1.405 193 Q HN 0.445 nan 8.270 nan 0.000 0.419 194 F N 2.030 121.980 119.950 -0.000 0.000 2.557 194 F HA 0.597 5.123 4.527 -0.001 0.000 0.316 194 F C -1.169 174.577 175.800 -0.090 0.000 1.141 194 F CA -0.415 57.600 58.000 0.026 0.000 0.922 194 F CB 1.278 40.305 39.000 0.045 0.000 1.194 194 F HN 0.551 nan 8.300 nan 0.000 0.443 195 R N 5.562 125.771 120.500 -0.486 0.000 2.774 195 R HA 0.673 5.012 4.340 -0.001 0.000 0.272 195 R C -2.132 174.043 176.300 -0.208 0.000 1.000 195 R CA -1.002 54.941 56.100 -0.262 0.000 0.906 195 R CB 1.446 31.641 30.300 -0.175 0.000 1.227 195 R HN 0.402 nan 8.270 nan 0.000 0.468 196 I N 2.668 123.323 120.570 0.142 0.000 2.325 196 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 196 I C 1.038 177.209 176.117 0.090 0.000 1.019 196 I CA 0.012 61.324 61.300 0.020 0.000 1.302 196 I CB 0.691 38.691 38.000 -0.001 0.000 1.401 196 I HN 1.034 nan 8.210 nan 0.000 0.485 197 G N 6.272 115.127 108.800 0.092 0.000 2.908 197 G HA2 0.030 3.989 3.960 -0.001 0.000 0.188 197 G HA3 0.030 3.989 3.960 -0.001 0.000 0.188 197 G C -0.002 174.966 174.900 0.114 0.000 1.903 197 G CA -0.055 45.162 45.100 0.194 0.000 0.883 197 G HN 0.511 nan 8.290 nan 0.000 0.515 198 D N 0.382 120.839 120.400 0.095 0.000 2.255 198 D HA 0.432 5.072 4.640 -0.001 0.000 0.249 198 D C -0.428 175.899 176.300 0.046 0.000 1.078 198 D CA 0.250 54.294 54.000 0.073 0.000 0.896 198 D CB 1.980 42.821 40.800 0.069 0.000 1.194 198 D HN 0.044 nan 8.370 nan 0.000 0.429 199 I N 1.866 122.477 120.570 0.068 0.000 2.420 199 I HA 0.484 4.653 4.170 -0.001 0.000 0.282 199 I C 0.004 176.170 176.117 0.082 0.000 1.019 199 I CA -0.343 60.996 61.300 0.066 0.000 1.130 199 I CB 1.418 39.494 38.000 0.128 0.000 1.262 199 I HN 0.292 nan 8.210 nan 0.000 0.454 200 A N 4.350 127.105 122.820 -0.108 0.000 2.504 200 A HA 1.063 5.382 4.320 -0.001 0.000 0.285 200 A C -0.103 177.113 177.584 -0.612 0.000 1.261 200 A CA -0.259 51.681 52.037 -0.161 0.000 0.741 200 A CB 1.729 20.696 19.000 -0.055 0.000 1.327 200 A HN 0.900 nan 8.150 nan 0.000 0.441 201 G N -0.959 107.586 108.800 -0.426 0.000 2.302 201 G HA2 0.310 4.269 3.960 -0.001 0.000 0.276 201 G HA3 0.310 4.269 3.960 -0.001 0.000 0.276 201 G C -1.017 173.794 174.900 -0.149 0.000 1.316 201 G CA -0.142 44.711 45.100 -0.411 0.000 0.988 201 G HN 0.946 nan 8.290 nan 0.000 0.479 202 E N 0.955 121.190 120.200 0.058 0.000 1.941 202 E HA 0.265 4.614 4.350 -0.001 0.000 0.275 202 E C -0.200 176.506 176.600 0.176 0.000 1.113 202 E CA -0.540 55.934 56.400 0.123 0.000 0.878 202 E CB -0.246 29.551 29.700 0.163 0.000 1.070 202 E HN 0.445 nan 8.360 nan 0.000 0.399 203 H N 2.936 122.050 119.070 0.073 0.000 3.004 203 H HA 0.010 4.566 4.556 -0.001 0.000 0.316 203 H C -0.061 175.164 175.328 -0.171 0.000 1.014 203 H CA 0.327 56.214 56.048 -0.269 0.000 1.454 203 H CB 0.728 29.970 29.762 -0.868 0.000 1.472 203 H HN 0.370 nan 8.280 nan 0.000 0.571 204 T N 2.953 117.468 114.554 -0.064 0.000 2.834 204 T HA -0.001 4.348 4.350 -0.001 0.000 0.298 204 T C 0.832 175.592 174.700 0.100 0.000 0.966 204 T CA -0.162 61.948 62.100 0.016 0.000 1.141 204 T CB 0.583 69.454 68.868 0.004 0.000 0.905 204 T HN 0.483 nan 8.240 nan 0.000 0.535 205 S N 2.260 118.037 115.700 0.128 0.000 2.549 205 S HA 0.122 4.592 4.470 -0.001 0.000 0.283 205 S C 0.992 175.692 174.600 0.167 0.000 1.320 205 S CA -0.690 57.620 58.200 0.183 0.000 1.058 205 S CB -0.111 63.174 63.200 0.141 0.000 0.882 205 S HN 0.643 nan 8.310 nan 0.000 0.498 206 F N 3.728 123.716 119.950 0.063 0.000 2.234 206 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 206 F C 1.708 177.532 175.800 0.040 0.000 1.087 206 F CA 1.586 59.617 58.000 0.051 0.000 1.340 206 F CB 0.055 39.074 39.000 0.032 0.000 1.031 206 F HN 0.621 nan 8.300 nan 0.000 0.500 207 D N 0.087 120.595 120.400 0.180 0.000 2.347 207 D HA -0.047 4.592 4.640 -0.001 0.000 0.215 207 D C 1.127 177.420 176.300 -0.012 0.000 0.976 207 D CA 0.772 54.821 54.000 0.083 0.000 0.884 207 D CB -0.083 40.792 40.800 0.125 0.000 0.915 207 D HN 0.395 nan 8.370 nan 0.000 0.526 208 K N 0.319 120.708 120.400 -0.019 0.000 2.537 208 K HA 0.243 4.562 4.320 -0.001 0.000 0.206 208 K C 0.288 176.829 176.600 -0.099 0.000 1.041 208 K CA -0.191 56.070 56.287 -0.044 0.000 1.090 208 K CB 1.045 33.540 32.500 -0.008 0.000 0.833 208 K HN -0.019 nan 8.250 nan 0.000 0.493 209 L N 1.919 123.052 121.223 -0.151 0.000 2.453 209 L HA 0.220 4.560 4.340 -0.001 0.000 0.261 209 L C -1.941 174.765 176.870 -0.274 0.000 1.179 209 L CA -1.928 52.783 54.840 -0.214 0.000 0.813 209 L CB -0.030 41.918 42.059 -0.185 0.000 1.110 209 L HN -0.084 nan 8.230 nan 0.000 0.466 210 P HA 0.073 nan 4.420 nan 0.000 0.272 210 P C -0.232 176.946 177.300 -0.204 0.000 1.230 210 P CA -0.245 62.606 63.100 -0.415 0.000 0.788 210 P CB 0.634 31.902 31.700 -0.720 0.000 0.949 211 E N -0.431 119.704 120.200 -0.109 0.000 2.478 211 E HA 0.231 4.580 4.350 -0.001 0.000 0.194 211 E C 0.780 177.402 176.600 0.037 0.000 1.045 211 E CA 0.270 56.653 56.400 -0.027 0.000 0.868 211 E CB 0.080 29.762 29.700 -0.029 0.000 0.885 211 E HN 0.658 nan 8.360 nan 0.000 0.505 212 G N -1.838 107.000 108.800 0.062 0.000 2.488 212 G HA2 0.491 4.450 3.960 -0.001 0.000 0.301 212 G HA3 0.491 4.450 3.960 -0.001 0.000 0.301 212 G C -0.351 174.645 174.900 0.161 0.000 1.339 212 G CA -0.288 44.881 45.100 0.115 0.000 0.803 212 G HN 0.353 nan 8.290 nan 0.000 0.482 213 G N -1.134 107.745 108.800 0.132 0.000 2.756 213 G HA2 0.227 4.187 3.960 -0.001 0.000 0.678 213 G HA3 0.227 4.187 3.960 -0.001 0.000 0.678 213 G C -0.675 174.331 174.900 0.176 0.000 1.349 213 G CA -0.117 45.062 45.100 0.131 0.000 0.847 213 G HN 0.921 nan 8.290 nan 0.000 0.548 214 R N -0.107 120.460 120.500 0.112 0.000 2.451 214 R HA 0.665 5.004 4.340 -0.001 0.000 0.307 214 R C 0.173 176.513 176.300 0.067 0.000 0.965 214 R CA -0.080 56.054 56.100 0.056 0.000 0.865 214 R CB 1.921 32.217 30.300 -0.007 0.000 1.174 214 R HN 1.193 nan 8.270 nan 0.000 0.455 215 A N 2.237 125.116 122.820 0.097 0.000 2.260 215 A HA 0.418 4.737 4.320 -0.001 0.000 0.308 215 A C 0.167 177.704 177.584 -0.079 0.000 1.254 215 A CA -0.546 51.505 52.037 0.022 0.000 0.874 215 A CB 0.540 19.631 19.000 0.153 0.000 1.153 215 A HN 0.690 nan 8.150 nan 0.000 0.527 216 T N 0.407 114.880 114.554 -0.135 0.000 2.837 216 T HA 0.641 4.990 4.350 -0.001 0.000 0.285 216 T C -0.666 173.940 174.700 -0.156 0.000 0.984 216 T CA -0.249 61.824 62.100 -0.044 0.000 1.049 216 T CB 0.502 69.368 68.868 -0.003 0.000 0.947 216 T HN 0.393 nan 8.240 nan 0.000 0.472 217 Y N 0.799 121.158 120.300 0.099 0.000 2.429 217 Y HA 0.650 5.199 4.550 -0.001 0.000 0.342 217 Y C 0.831 176.796 175.900 0.109 0.000 1.004 217 Y CA -1.286 56.889 58.100 0.125 0.000 1.075 217 Y CB 2.008 40.572 38.460 0.174 0.000 1.214 217 Y HN 0.445 nan 8.280 nan 0.000 0.455 218 R N 1.331 121.970 120.500 0.233 0.000 2.628 218 R HA 0.777 5.116 4.340 -0.001 0.000 0.288 218 R C -0.387 176.010 176.300 0.163 0.000 0.980 218 R CA -0.767 55.433 56.100 0.166 0.000 0.891 218 R CB 2.326 32.694 30.300 0.114 0.000 1.188 218 R HN 0.953 nan 8.270 nan 0.000 0.450 219 G N 0.459 109.339 108.800 0.134 0.000 2.512 219 G HA2 0.168 4.128 3.960 -0.001 0.000 0.186 219 G HA3 0.168 4.128 3.960 -0.001 0.000 0.186 219 G C -1.279 173.670 174.900 0.082 0.000 1.189 219 G CA -0.369 44.809 45.100 0.131 0.000 0.994 219 G HN 0.383 nan 8.290 nan 0.000 0.506 220 T N 0.548 115.112 114.554 0.017 0.000 2.888 220 T HA 0.727 5.076 4.350 -0.001 0.000 0.284 220 T C -0.283 174.375 174.700 -0.070 0.000 1.017 220 T CA 0.391 62.468 62.100 -0.039 0.000 1.022 220 T CB 1.602 70.386 68.868 -0.140 0.000 1.013 220 T HN 1.391 nan 8.240 nan 0.000 0.465 221 A N 2.888 125.705 122.820 -0.006 0.000 2.335 221 A HA 0.790 5.110 4.320 -0.001 0.000 0.304 221 A C -0.932 176.676 177.584 0.039 0.000 1.118 221 A CA -0.845 51.160 52.037 -0.052 0.000 0.757 221 A CB 0.292 19.248 19.000 -0.074 0.000 1.188 221 A HN 0.770 nan 8.150 nan 0.000 0.460 222 F N 0.897 120.777 119.950 -0.117 0.000 2.540 222 F HA 0.914 5.441 4.527 -0.001 0.000 0.317 222 F C 0.234 175.951 175.800 -0.138 0.000 1.104 222 F CA -0.806 57.131 58.000 -0.106 0.000 0.913 222 F CB 1.402 40.359 39.000 -0.072 0.000 1.170 222 F HN 0.704 nan 8.300 nan 0.000 0.450 223 G N 0.200 108.874 108.800 -0.210 0.000 3.140 223 G HA2 0.456 4.415 3.960 -0.001 0.000 0.271 223 G HA3 0.456 4.415 3.960 -0.001 0.000 0.271 223 G C -1.284 173.075 174.900 -0.902 0.000 1.370 223 G CA -1.169 43.562 45.100 -0.615 0.000 1.014 223 G HN 0.833 nan 8.290 nan 0.000 0.541 224 S N -0.005 115.013 115.700 -1.137 0.000 2.596 224 S HA 0.203 4.673 4.470 -0.001 0.000 0.298 224 S C 0.367 174.803 174.600 -0.273 0.000 1.255 224 S CA 0.960 58.765 58.200 -0.659 0.000 1.083 224 S CB -0.235 62.804 63.200 -0.268 0.000 0.837 224 S HN 0.541 nan 8.310 nan 0.000 0.499 225 D N 1.754 122.069 120.400 -0.142 0.000 3.076 225 D HA -0.147 4.492 4.640 -0.001 0.000 0.218 225 D C -0.615 175.652 176.300 -0.054 0.000 1.156 225 D CA 1.716 55.683 54.000 -0.055 0.000 0.921 225 D CB -1.066 39.712 40.800 -0.036 0.000 1.113 225 D HN 0.663 nan 8.370 nan 0.000 0.418 226 D N -1.062 119.294 120.400 -0.073 0.000 2.318 226 D HA 0.533 5.172 4.640 -0.001 0.000 0.233 226 D C -0.141 176.172 176.300 0.021 0.000 1.348 226 D CA -0.020 53.960 54.000 -0.033 0.000 0.983 226 D CB 0.641 41.409 40.800 -0.054 0.000 1.416 226 D HN -0.030 nan 8.370 nan 0.000 0.558 227 A N 2.033 124.878 122.820 0.042 0.000 2.500 227 A HA 0.492 4.811 4.320 -0.001 0.000 0.267 227 A C 1.418 179.044 177.584 0.070 0.000 1.290 227 A CA 0.314 52.400 52.037 0.081 0.000 0.928 227 A CB 0.294 19.293 19.000 -0.002 0.000 1.066 227 A HN 0.437 nan 8.150 nan 0.000 0.516 228 G N -0.248 108.585 108.800 0.054 0.000 3.337 228 G HA2 0.409 4.368 3.960 -0.001 0.000 0.246 228 G HA3 0.409 4.368 3.960 -0.001 0.000 0.246 228 G C 0.678 175.622 174.900 0.074 0.000 1.131 228 G CA 0.457 45.587 45.100 0.050 0.000 0.773 228 G HN 0.620 nan 8.290 nan 0.000 0.544 229 G N 0.292 109.138 108.800 0.076 0.000 2.503 229 G HA2 0.487 4.446 3.960 -0.001 0.000 0.257 229 G HA3 0.487 4.446 3.960 -0.001 0.000 0.257 229 G C -0.407 174.544 174.900 0.085 0.000 1.214 229 G CA -0.484 44.661 45.100 0.074 0.000 0.839 229 G HN 0.245 nan 8.290 nan 0.000 0.559 230 K N 0.361 120.821 120.400 0.100 0.000 2.270 230 K HA 0.461 4.781 4.320 -0.001 0.000 0.255 230 K C -1.293 175.332 176.600 0.041 0.000 0.936 230 K CA -0.823 55.526 56.287 0.103 0.000 0.809 230 K CB 2.335 34.965 32.500 0.216 0.000 1.131 230 K HN 0.246 nan 8.250 nan 0.000 0.427 231 L N 1.913 123.161 121.223 0.042 0.000 2.341 231 L HA 0.503 4.842 4.340 -0.001 0.000 0.278 231 L C -1.169 175.744 176.870 0.071 0.000 1.005 231 L CA 0.083 54.938 54.840 0.024 0.000 0.818 231 L CB 1.781 43.833 42.059 -0.012 0.000 1.259 231 L HN 0.606 nan 8.230 nan 0.000 0.418 232 T N 4.623 119.224 114.554 0.078 0.000 2.848 232 T HA 0.554 4.903 4.350 -0.001 0.000 0.285 232 T C -1.627 173.189 174.700 0.194 0.000 0.995 232 T CA -0.328 61.845 62.100 0.121 0.000 0.970 232 T CB 1.237 70.148 68.868 0.072 0.000 0.976 232 T HN 0.434 nan 8.240 nan 0.000 0.441 233 Y N 1.202 121.542 120.300 0.066 0.000 2.479 233 Y HA 0.513 5.062 4.550 -0.001 0.000 0.338 233 Y C -0.855 175.144 175.900 0.165 0.000 1.055 233 Y CA -0.560 57.570 58.100 0.050 0.000 1.023 233 Y CB 2.128 40.569 38.460 -0.032 0.000 1.287 233 Y HN 0.659 nan 8.280 nan 0.000 0.447 234 T N 6.742 121.093 114.554 -0.340 0.000 2.841 234 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 234 T C -0.716 173.790 174.700 -0.323 0.000 0.991 234 T CA -0.464 61.535 62.100 -0.169 0.000 0.966 234 T CB 0.699 69.479 68.868 -0.146 0.000 0.962 234 T HN 0.414 nan 8.240 nan 0.000 0.438 235 I N 2.737 123.222 120.570 -0.142 0.000 2.377 235 I HA 0.334 4.503 4.170 -0.001 0.000 0.293 235 I C -0.301 175.571 176.117 -0.409 0.000 0.987 235 I CA -0.779 60.324 61.300 -0.328 0.000 1.185 235 I CB 1.543 39.277 38.000 -0.443 0.000 1.341 235 I HN 0.507 nan 8.210 nan 0.000 0.455 236 D N 5.861 126.057 120.400 -0.340 0.000 2.373 236 D HA 0.199 4.838 4.640 -0.001 0.000 0.227 236 D C 0.295 176.462 176.300 -0.220 0.000 1.091 236 D CA -0.305 53.568 54.000 -0.212 0.000 0.840 236 D CB 0.876 41.612 40.800 -0.106 0.000 1.060 236 D HN 0.268 nan 8.370 nan 0.000 0.502 237 F N 2.244 122.197 119.950 0.006 0.000 2.661 237 F HA 0.114 4.640 4.527 -0.001 0.000 0.298 237 F C 2.220 178.004 175.800 -0.027 0.000 1.137 237 F CA 0.367 58.359 58.000 -0.012 0.000 1.454 237 F CB -0.033 38.957 39.000 -0.016 0.000 1.103 237 F HN 0.512 nan 8.300 nan 0.000 0.577 238 A N -0.262 122.629 122.820 0.119 0.000 1.903 238 A HA 0.234 4.554 4.320 -0.001 0.000 0.213 238 A C 2.274 179.881 177.584 0.038 0.000 1.185 238 A CA 1.111 53.188 52.037 0.067 0.000 0.628 238 A CB -0.916 18.113 19.000 0.048 0.000 0.830 238 A HN 0.202 nan 8.150 nan 0.000 0.446 239 A N -1.194 121.637 122.820 0.019 0.000 2.169 239 A HA 0.241 4.560 4.320 -0.001 0.000 0.212 239 A C 1.018 178.609 177.584 0.012 0.000 1.153 239 A CA 0.764 52.806 52.037 0.009 0.000 0.756 239 A CB -0.392 18.604 19.000 -0.008 0.000 0.813 239 A HN 0.432 nan 8.150 nan 0.000 0.471 240 K N -0.392 120.011 120.400 0.006 0.000 3.148 240 K HA -0.189 4.130 4.320 -0.001 0.000 0.267 240 K C -0.800 175.802 176.600 0.004 0.000 0.996 240 K CA 0.941 57.234 56.287 0.010 0.000 0.737 240 K CB -1.402 31.133 32.500 0.058 0.000 1.308 240 K HN 0.788 nan 8.250 nan 0.000 0.470 241 Q N -0.733 119.038 119.800 -0.048 0.000 2.397 241 Q HA 0.607 4.946 4.340 -0.001 0.000 0.275 241 Q C 0.132 176.074 176.000 -0.096 0.000 1.090 241 Q CA -0.742 55.039 55.803 -0.036 0.000 0.809 241 Q CB 2.499 31.221 28.738 -0.026 0.000 1.362 241 Q HN 0.298 nan 8.270 nan 0.000 0.431 242 G N 0.900 109.674 108.800 -0.043 0.000 2.511 242 G HA2 0.684 4.643 3.960 -0.001 0.000 0.318 242 G HA3 0.684 4.643 3.960 -0.001 0.000 0.318 242 G C -1.187 173.579 174.900 -0.225 0.000 1.210 242 G CA -0.461 44.529 45.100 -0.183 0.000 0.969 242 G HN 0.654 nan 8.290 nan 0.000 0.484 243 N N -1.496 116.744 118.700 -0.766 0.000 3.049 243 N HA 0.575 5.314 4.740 -0.001 0.000 0.244 243 N C -0.337 174.804 175.510 -0.616 0.000 1.203 243 N CA 0.155 52.958 53.050 -0.411 0.000 0.945 243 N CB 1.248 39.632 38.487 -0.172 0.000 1.616 243 N HN 1.122 nan 8.380 nan 0.000 0.505 244 G N 1.088 109.816 108.800 -0.119 0.000 2.494 244 G HA2 0.526 4.486 3.960 -0.001 0.000 0.308 244 G HA3 0.526 4.486 3.960 -0.001 0.000 0.308 244 G C -1.963 172.951 174.900 0.024 0.000 1.263 244 G CA -0.570 44.548 45.100 0.031 0.000 0.840 244 G HN 0.608 nan 8.290 nan 0.000 0.479 245 K N -0.672 119.746 120.400 0.029 0.000 2.546 245 K HA 0.654 4.973 4.320 -0.001 0.000 0.264 245 K C -1.676 174.902 176.600 -0.037 0.000 0.937 245 K CA -0.705 55.570 56.287 -0.019 0.000 0.833 245 K CB 2.400 34.886 32.500 -0.022 0.000 1.378 245 K HN 0.389 nan 8.250 nan 0.000 0.432 246 I N 2.568 123.104 120.570 -0.057 0.000 2.436 246 I HA 0.343 4.513 4.170 -0.001 0.000 0.289 246 I C -0.671 175.392 176.117 -0.089 0.000 1.010 246 I CA -0.480 60.780 61.300 -0.066 0.000 1.098 246 I CB 1.986 39.943 38.000 -0.073 0.000 1.266 246 I HN 0.534 nan 8.210 nan 0.000 0.434 247 E N 3.704 123.825 120.200 -0.132 0.000 2.393 247 E HA 0.483 4.832 4.350 -0.001 0.000 0.273 247 E C -0.863 175.613 176.600 -0.207 0.000 0.918 247 E CA -0.831 55.395 56.400 -0.290 0.000 0.773 247 E CB 1.902 31.254 29.700 -0.580 0.000 1.275 247 E HN 0.699 nan 8.360 nan 0.000 0.451 248 H N -0.777 118.299 119.070 0.011 0.000 3.270 248 H HA -0.145 4.411 4.556 -0.001 0.000 0.215 248 H C -0.432 174.896 175.328 0.001 0.000 1.133 248 H CA -0.005 56.048 56.048 0.008 0.000 1.150 248 H CB -1.402 28.366 29.762 0.011 0.000 1.166 248 H HN 0.253 nan 8.280 nan 0.000 0.315 249 L N 1.267 122.531 121.223 0.068 0.000 2.371 249 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 249 L C 1.652 178.536 176.870 0.023 0.000 1.124 249 L CA -0.018 54.838 54.840 0.027 0.000 0.816 249 L CB 0.747 42.796 42.059 -0.017 0.000 1.129 249 L HN 0.189 nan 8.230 nan 0.000 0.448 250 K N 0.613 121.019 120.400 0.010 0.000 2.211 250 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 250 K C 0.780 177.377 176.600 -0.005 0.000 1.047 250 K CA 0.800 57.091 56.287 0.007 0.000 0.935 250 K CB -0.011 32.487 32.500 -0.003 0.000 0.728 250 K HN 0.415 nan 8.250 nan 0.000 0.452 251 S N 1.106 116.791 115.700 -0.025 0.000 2.400 251 S HA 0.155 4.624 4.470 -0.001 0.000 0.295 251 S C -1.992 172.581 174.600 -0.045 0.000 1.113 251 S CA -1.850 56.325 58.200 -0.042 0.000 1.064 251 S CB 0.896 64.056 63.200 -0.066 0.000 0.990 251 S HN -0.058 nan 8.310 nan 0.000 0.502 252 P HA -0.057 nan 4.420 nan 0.000 0.220 252 P C 0.630 177.901 177.300 -0.048 0.000 1.148 252 P CA 0.927 64.039 63.100 0.019 0.000 0.803 252 P CB 0.153 31.891 31.700 0.064 0.000 0.782 253 E N -0.797 119.255 120.200 -0.247 0.000 2.427 253 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 253 E C 1.535 177.844 176.600 -0.485 0.000 1.028 253 E CA 0.410 56.389 56.400 -0.701 0.000 0.864 253 E CB -0.345 29.027 29.700 -0.546 0.000 0.813 253 E HN 0.312 nan 8.360 nan 0.000 0.514 254 L N 0.631 121.727 121.223 -0.213 0.000 2.529 254 L HA 0.074 4.414 4.340 -0.001 0.000 0.223 254 L C 0.431 177.264 176.870 -0.060 0.000 1.113 254 L CA -0.072 54.694 54.840 -0.124 0.000 0.861 254 L CB 0.046 42.047 42.059 -0.096 0.000 1.012 254 L HN -0.016 nan 8.230 nan 0.000 0.461 255 N N 1.855 120.546 118.700 -0.014 0.000 2.605 255 N HA 0.181 4.920 4.740 -0.001 0.000 0.258 255 N C -0.317 175.259 175.510 0.110 0.000 1.156 255 N CA 0.196 53.264 53.050 0.029 0.000 1.008 255 N CB 0.890 39.394 38.487 0.028 0.000 1.354 255 N HN 0.005 nan 8.380 nan 0.000 0.509 256 V N -1.511 118.439 119.914 0.060 0.000 3.113 256 V HA 0.571 4.690 4.120 -0.001 0.000 0.316 256 V C -0.174 175.935 176.094 0.024 0.000 1.125 256 V CA -1.098 61.260 62.300 0.096 0.000 1.026 256 V CB 2.496 34.373 31.823 0.089 0.000 1.080 256 V HN 0.121 nan 8.190 nan 0.000 0.444 257 D N 1.872 122.292 120.400 0.033 0.000 2.232 257 D HA 0.462 5.101 4.640 -0.001 0.000 0.242 257 D C -0.790 175.506 176.300 -0.006 0.000 1.093 257 D CA -0.113 53.889 54.000 0.003 0.000 0.845 257 D CB 1.910 42.717 40.800 0.012 0.000 1.124 257 D HN 0.331 nan 8.370 nan 0.000 0.467 258 L N 2.401 123.578 121.223 -0.076 0.000 2.363 258 L HA 0.253 4.593 4.340 -0.001 0.000 0.286 258 L C 0.968 177.903 176.870 0.108 0.000 1.106 258 L CA -0.595 54.136 54.840 -0.183 0.000 0.859 258 L CB -0.171 41.496 42.059 -0.653 0.000 1.223 258 L HN 0.335 nan 8.230 nan 0.000 0.446 259 A N 3.122 126.104 122.820 0.269 0.000 2.507 259 A HA 0.524 4.843 4.320 -0.001 0.000 0.235 259 A C 0.835 178.563 177.584 0.240 0.000 1.070 259 A CA 0.025 52.186 52.037 0.207 0.000 0.768 259 A CB 0.039 19.139 19.000 0.166 0.000 1.011 259 A HN 0.869 nan 8.150 nan 0.000 0.502 260 A N 0.645 123.533 122.820 0.115 0.000 2.580 260 A HA 0.463 4.782 4.320 -0.001 0.000 0.244 260 A C 0.615 178.258 177.584 0.098 0.000 1.045 260 A CA 0.830 52.914 52.037 0.078 0.000 0.761 260 A CB -0.662 18.352 19.000 0.024 0.000 0.962 260 A HN 2.403 nan 8.150 nan 0.000 0.512 261 A N 3.081 125.967 122.820 0.109 0.000 2.539 261 A HA 0.644 4.963 4.320 -0.001 0.000 0.296 261 A C -0.984 176.632 177.584 0.054 0.000 1.073 261 A CA -0.831 51.244 52.037 0.064 0.000 0.700 261 A CB 1.019 20.037 19.000 0.030 0.000 1.296 261 A HN 0.735 nan 8.150 nan 0.000 0.405 262 D N 1.261 121.678 120.400 0.028 0.000 2.302 262 D HA 0.403 5.042 4.640 -0.001 0.000 0.248 262 D C 0.023 176.364 176.300 0.069 0.000 1.094 262 D CA 0.401 54.428 54.000 0.046 0.000 0.897 262 D CB 1.076 41.898 40.800 0.036 0.000 1.200 262 D HN 0.435 nan 8.370 nan 0.000 0.429 263 I N 1.978 122.621 120.570 0.122 0.000 2.474 263 I HA 0.148 4.317 4.170 -0.001 0.000 0.287 263 I C 0.932 177.218 176.117 0.281 0.000 1.048 263 I CA 0.026 61.445 61.300 0.197 0.000 1.383 263 I CB 0.564 38.705 38.000 0.235 0.000 1.412 263 I HN -0.036 nan 8.210 nan 0.000 0.531 264 K N 6.717 127.207 120.400 0.151 0.000 2.444 264 K HA 0.554 4.873 4.320 -0.001 0.000 0.252 264 K C -2.673 173.658 176.600 -0.450 0.000 0.993 264 K CA -1.709 54.487 56.287 -0.152 0.000 0.847 264 K CB 2.487 34.902 32.500 -0.141 0.000 1.340 264 K HN 0.233 nan 8.250 nan 0.000 0.446 265 P HA 0.126 nan 4.420 nan 0.000 0.282 265 P C -0.835 176.273 177.300 -0.320 0.000 1.249 265 P CA -0.237 62.435 63.100 -0.714 0.000 0.806 265 P CB 0.756 31.941 31.700 -0.858 0.000 0.984 266 D N 0.728 121.004 120.400 -0.208 0.000 2.414 266 D HA 0.219 4.858 4.640 -0.001 0.000 0.259 266 D C 1.817 178.001 176.300 -0.193 0.000 1.269 266 D CA -0.176 53.720 54.000 -0.174 0.000 1.028 266 D CB 0.185 40.878 40.800 -0.179 0.000 1.093 266 D HN 0.396 nan 8.370 nan 0.000 0.545 267 G N -0.398 108.299 108.800 -0.172 0.000 2.484 267 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.218 267 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.218 267 G C 1.044 175.833 174.900 -0.185 0.000 1.130 267 G CA 0.514 45.526 45.100 -0.148 0.000 0.784 267 G HN 0.376 nan 8.290 nan 0.000 0.543 268 K N -0.596 119.627 120.400 -0.295 0.000 2.358 268 K HA 0.259 4.578 4.320 -0.001 0.000 0.200 268 K C 0.577 176.915 176.600 -0.436 0.000 1.030 268 K CA -0.451 55.597 56.287 -0.399 0.000 1.097 268 K CB 0.599 32.738 32.500 -0.601 0.000 0.862 268 K HN 0.032 nan 8.250 nan 0.000 0.534 269 R N 0.607 120.911 120.500 -0.327 0.000 3.644 269 R HA -0.129 4.210 4.340 -0.001 0.000 0.308 269 R C -1.111 175.160 176.300 -0.048 0.000 1.161 269 R CA 0.332 56.330 56.100 -0.171 0.000 0.819 269 R CB -2.686 27.567 30.300 -0.077 0.000 1.363 269 R HN 0.483 nan 8.270 nan 0.000 0.479 270 H N -0.081 118.969 119.070 -0.032 0.000 2.582 270 H HA 0.477 5.033 4.556 -0.001 0.000 0.345 270 H C 0.694 176.042 175.328 0.034 0.000 1.104 270 H CA -0.134 55.906 56.048 -0.013 0.000 1.390 270 H CB 1.013 30.681 29.762 -0.156 0.000 1.461 270 H HN 0.338 nan 8.280 nan 0.000 0.551 271 A N 3.001 125.965 122.820 0.240 0.000 2.454 271 A HA 0.404 4.723 4.320 -0.001 0.000 0.260 271 A C 0.099 177.750 177.584 0.113 0.000 1.106 271 A CA -0.328 51.866 52.037 0.261 0.000 0.780 271 A CB -0.431 18.707 19.000 0.230 0.000 1.044 271 A HN 0.523 nan 8.150 nan 0.000 0.498 272 V N 0.648 120.629 119.914 0.112 0.000 3.078 272 V HA 0.855 4.974 4.120 -0.001 0.000 0.311 272 V C -0.650 175.471 176.094 0.046 0.000 1.138 272 V CA -0.953 61.369 62.300 0.038 0.000 1.007 272 V CB 1.810 33.634 31.823 0.001 0.000 1.045 272 V HN 0.682 nan 8.190 nan 0.000 0.432 273 I N 1.425 122.003 120.570 0.013 0.000 2.534 273 I HA 0.683 4.853 4.170 -0.001 0.000 0.288 273 I C -0.507 175.544 176.117 -0.111 0.000 1.077 273 I CA -0.262 61.040 61.300 0.003 0.000 1.051 273 I CB 2.313 40.370 38.000 0.096 0.000 1.234 273 I HN 0.713 nan 8.210 nan 0.000 0.425 274 S N 2.877 118.460 115.700 -0.196 0.000 2.547 274 S HA 0.917 5.386 4.470 -0.001 0.000 0.281 274 S C -0.196 174.138 174.600 -0.442 0.000 1.118 274 S CA -0.681 57.299 58.200 -0.367 0.000 0.947 274 S CB 2.327 65.399 63.200 -0.214 0.000 1.053 274 S HN 0.964 nan 8.310 nan 0.000 0.482 275 G N 1.169 109.513 108.800 -0.761 0.000 2.634 275 G HA2 0.660 4.619 3.960 -0.001 0.000 0.309 275 G HA3 0.660 4.619 3.960 -0.001 0.000 0.309 275 G C -0.874 173.825 174.900 -0.335 0.000 1.299 275 G CA -0.505 44.315 45.100 -0.467 0.000 0.798 275 G HN 0.835 nan 8.290 nan 0.000 0.490 276 S N -1.649 114.026 115.700 -0.042 0.000 2.707 276 S HA 0.783 5.253 4.470 -0.001 0.000 0.276 276 S C -0.547 174.209 174.600 0.261 0.000 1.179 276 S CA -0.682 57.565 58.200 0.078 0.000 0.992 276 S CB 1.784 65.017 63.200 0.055 0.000 1.030 276 S HN 0.855 nan 8.310 nan 0.000 0.554 277 V N 1.280 121.308 119.914 0.189 0.000 2.540 277 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 277 V C -0.646 175.519 176.094 0.118 0.000 1.035 277 V CA -0.703 61.700 62.300 0.172 0.000 0.873 277 V CB 1.302 33.207 31.823 0.137 0.000 0.992 277 V HN 0.779 nan 8.190 nan 0.000 0.428 278 L N 4.517 125.804 121.223 0.107 0.000 2.346 278 L HA 0.567 4.907 4.340 -0.001 0.000 0.276 278 L C -1.377 175.581 176.870 0.147 0.000 1.006 278 L CA -0.798 54.103 54.840 0.102 0.000 0.817 278 L CB 1.896 43.993 42.059 0.063 0.000 1.272 278 L HN 0.682 nan 8.230 nan 0.000 0.421 279 Y N 3.976 124.280 120.300 0.007 0.000 2.363 279 Y HA 0.311 4.860 4.550 -0.001 0.000 0.325 279 Y C 0.167 176.067 175.900 -0.001 0.000 0.984 279 Y CA -0.893 57.206 58.100 -0.001 0.000 1.248 279 Y CB 0.715 39.175 38.460 -0.001 0.000 1.116 279 Y HN 0.699 nan 8.280 nan 0.000 0.470 280 N N 4.741 123.199 118.700 -0.404 0.000 2.754 280 N HA -0.280 4.460 4.740 -0.001 0.000 0.248 280 N C 0.037 175.449 175.510 -0.163 0.000 1.093 280 N CA 1.641 54.475 53.050 -0.361 0.000 0.699 280 N CB -1.141 37.013 38.487 -0.555 0.000 1.016 280 N HN 0.964 nan 8.380 nan 0.000 0.552 281 Q N -5.202 114.548 119.800 -0.083 0.000 2.360 281 Q HA -0.220 4.120 4.340 -0.001 0.000 0.192 281 Q C -0.157 175.841 176.000 -0.004 0.000 0.615 281 Q CA 1.404 57.188 55.803 -0.033 0.000 1.355 281 Q CB -1.511 27.203 28.738 -0.041 0.000 1.324 281 Q HN 0.615 nan 8.270 nan 0.000 0.885 282 A N 1.120 123.947 122.820 0.012 0.000 2.301 282 A HA 0.424 4.743 4.320 -0.001 0.000 0.312 282 A C 0.065 177.691 177.584 0.071 0.000 1.182 282 A CA -0.345 51.718 52.037 0.044 0.000 0.826 282 A CB 0.846 19.882 19.000 0.061 0.000 1.134 282 A HN 0.210 nan 8.150 nan 0.000 0.501 283 E N 1.234 121.468 120.200 0.057 0.000 2.351 283 E HA 0.073 4.422 4.350 -0.001 0.000 0.266 283 E C -0.321 176.320 176.600 0.068 0.000 1.031 283 E CA 0.162 56.598 56.400 0.060 0.000 0.911 283 E CB 0.405 30.131 29.700 0.042 0.000 0.986 283 E HN 0.449 nan 8.360 nan 0.000 0.446 284 K N 2.110 122.556 120.400 0.076 0.000 2.564 284 K HA 0.277 4.597 4.320 -0.001 0.000 0.201 284 K C 0.186 176.814 176.600 0.048 0.000 1.086 284 K CA 0.093 56.419 56.287 0.066 0.000 1.062 284 K CB 1.454 34.003 32.500 0.082 0.000 0.849 284 K HN 0.717 nan 8.250 nan 0.000 0.529 285 G N -0.267 108.563 108.800 0.050 0.000 2.339 285 G HA2 0.093 4.052 3.960 -0.001 0.000 0.275 285 G HA3 0.093 4.052 3.960 -0.001 0.000 0.275 285 G C -1.435 173.493 174.900 0.047 0.000 1.323 285 G CA -0.678 44.446 45.100 0.040 0.000 0.927 285 G HN -0.076 nan 8.290 nan 0.000 0.486 286 S N -1.007 114.714 115.700 0.036 0.000 2.569 286 S HA 0.845 5.314 4.470 -0.001 0.000 0.280 286 S C -1.301 173.337 174.600 0.064 0.000 1.111 286 S CA -0.401 57.810 58.200 0.019 0.000 0.887 286 S CB 1.747 64.921 63.200 -0.043 0.000 1.095 286 S HN 1.463 nan 8.310 nan 0.000 0.476 287 Y N -1.028 119.243 120.300 -0.049 0.000 2.576 287 Y HA 0.889 5.439 4.550 -0.001 0.000 0.346 287 Y C -0.838 175.019 175.900 -0.070 0.000 1.018 287 Y CA -0.839 57.216 58.100 -0.075 0.000 1.050 287 Y CB 1.223 39.636 38.460 -0.079 0.000 1.280 287 Y HN 0.469 nan 8.280 nan 0.000 0.474 288 S N 2.752 118.470 115.700 0.031 0.000 2.541 288 S HA 0.768 5.238 4.470 -0.001 0.000 0.280 288 S C -1.348 173.289 174.600 0.063 0.000 1.112 288 S CA -0.784 57.395 58.200 -0.034 0.000 0.925 288 S CB 1.435 64.601 63.200 -0.057 0.000 1.067 288 S HN 0.675 nan 8.310 nan 0.000 0.479 289 L N 1.434 122.679 121.223 0.036 0.000 2.388 289 L HA 0.798 5.138 4.340 -0.001 0.000 0.264 289 L C 0.427 177.308 176.870 0.018 0.000 0.998 289 L CA -0.853 53.995 54.840 0.012 0.000 0.817 289 L CB 2.180 44.173 42.059 -0.110 0.000 1.338 289 L HN 0.782 nan 8.230 nan 0.000 0.414 290 G N 1.532 110.373 108.800 0.067 0.000 2.434 290 G HA2 0.730 4.689 3.960 -0.001 0.000 0.330 290 G HA3 0.730 4.689 3.960 -0.001 0.000 0.330 290 G C -0.790 173.933 174.900 -0.294 0.000 1.155 290 G CA -0.545 44.480 45.100 -0.125 0.000 0.917 290 G HN 0.410 nan 8.290 nan 0.000 0.493 291 I N 0.709 121.012 120.570 -0.445 0.000 2.339 291 I HA 0.361 4.530 4.170 -0.001 0.000 0.290 291 I C -1.015 174.803 176.117 -0.498 0.000 0.994 291 I CA -0.366 60.773 61.300 -0.268 0.000 1.191 291 I CB 1.389 39.370 38.000 -0.031 0.000 1.343 291 I HN 0.174 nan 8.210 nan 0.000 0.458 292 F N 3.593 123.585 119.950 0.070 0.000 2.520 292 F HA 0.804 5.330 4.527 -0.001 0.000 0.322 292 F C 0.665 176.467 175.800 0.003 0.000 1.103 292 F CA -0.579 57.438 58.000 0.028 0.000 0.926 292 F CB 2.121 41.132 39.000 0.019 0.000 1.154 292 F HN 0.618 nan 8.300 nan 0.000 0.453 293 G N 1.038 109.895 108.800 0.095 0.000 2.484 293 G HA2 0.231 4.191 3.960 -0.001 0.000 0.685 293 G HA3 0.231 4.191 3.960 -0.001 0.000 0.685 293 G C 0.557 175.395 174.900 -0.105 0.000 1.294 293 G CA -0.541 44.449 45.100 -0.184 0.000 0.879 293 G HN 1.091 nan 8.290 nan 0.000 0.646 294 G N -0.483 108.236 108.800 -0.134 0.000 2.448 294 G HA2 0.041 4.000 3.960 -0.001 0.000 0.219 294 G HA3 0.041 4.000 3.960 -0.001 0.000 0.219 294 G C 1.091 175.946 174.900 -0.076 0.000 1.127 294 G CA 1.402 46.464 45.100 -0.064 0.000 0.766 294 G HN 0.720 nan 8.290 nan 0.000 0.552 295 K N -0.315 120.023 120.400 -0.103 0.000 2.537 295 K HA 0.515 4.834 4.320 -0.001 0.000 0.206 295 K C 0.835 177.404 176.600 -0.051 0.000 1.041 295 K CA 0.199 56.432 56.287 -0.091 0.000 1.090 295 K CB 0.984 33.435 32.500 -0.081 0.000 0.833 295 K HN 0.223 nan 8.250 nan 0.000 0.493 296 A N 1.158 123.977 122.820 -0.002 0.000 2.832 296 A HA -0.307 4.012 4.320 -0.001 0.000 0.280 296 A C 1.173 178.920 177.584 0.271 0.000 1.464 296 A CA 1.186 53.316 52.037 0.156 0.000 0.804 296 A CB -1.895 17.236 19.000 0.218 0.000 1.020 296 A HN 0.503 nan 8.150 nan 0.000 0.563 297 Q N -0.415 119.461 119.800 0.126 0.000 2.234 297 Q HA 0.012 4.351 4.340 -0.001 0.000 0.206 297 Q C 0.808 177.025 176.000 0.362 0.000 0.980 297 Q CA 1.958 57.850 55.803 0.147 0.000 0.869 297 Q CB 0.068 28.822 28.738 0.026 0.000 0.912 297 Q HN 0.931 nan 8.270 nan 0.000 0.436 298 E N -1.564 118.897 120.200 0.435 0.000 2.429 298 E HA 0.589 4.938 4.350 -0.001 0.000 0.276 298 E C -1.537 175.258 176.600 0.324 0.000 0.953 298 E CA -0.773 55.907 56.400 0.466 0.000 0.787 298 E CB 2.693 32.621 29.700 0.379 0.000 1.307 298 E HN -0.251 nan 8.360 nan 0.000 0.458 299 V N 0.778 120.801 119.914 0.182 0.000 2.638 299 V HA 0.790 4.909 4.120 -0.001 0.000 0.306 299 V C -1.051 175.130 176.094 0.145 0.000 1.052 299 V CA -0.599 61.730 62.300 0.048 0.000 0.885 299 V CB 1.625 33.239 31.823 -0.349 0.000 0.999 299 V HN 0.781 nan 8.190 nan 0.000 0.424 300 A N 2.856 125.840 122.820 0.273 0.000 2.422 300 A HA 1.050 5.370 4.320 -0.001 0.000 0.302 300 A C 0.010 177.693 177.584 0.165 0.000 1.041 300 A CA 0.162 52.306 52.037 0.177 0.000 0.708 300 A CB 2.080 nan 19.000 nan 0.000 1.257 300 A HN 1.530 nan 8.150 nan 0.000 0.414 301 G N -0.439 108.389 108.800 0.046 0.000 2.474 301 G HA2 0.661 4.620 3.960 -0.001 0.000 0.234 301 G HA3 0.661 4.620 3.960 -0.001 0.000 0.234 301 G C -0.742 174.131 174.900 -0.045 0.000 1.204 301 G CA 0.509 45.625 45.100 0.027 0.000 0.939 301 G HN 1.954 nan 8.290 nan 0.000 0.491 302 S N -1.348 114.324 115.700 -0.047 0.000 2.537 302 S HA 0.800 5.269 4.470 -0.001 0.000 0.271 302 S C -1.086 173.476 174.600 -0.063 0.000 1.148 302 S CA 0.594 58.737 58.200 -0.094 0.000 0.868 302 S CB 1.317 64.453 63.200 -0.106 0.000 1.115 302 S HN 2.194 nan 8.310 nan 0.000 0.461 303 A N 2.661 125.422 122.820 -0.098 0.000 2.371 303 A HA 0.812 5.131 4.320 -0.001 0.000 0.311 303 A C -0.994 176.530 177.584 -0.099 0.000 1.068 303 A CA -0.626 51.382 52.037 -0.049 0.000 0.744 303 A CB 1.291 20.260 19.000 -0.052 0.000 1.239 303 A HN 0.793 nan 8.150 nan 0.000 0.435 304 E N 1.365 121.519 120.200 -0.077 0.000 2.186 304 E HA 0.494 4.843 4.350 -0.001 0.000 0.255 304 E C -1.303 175.305 176.600 0.015 0.000 0.881 304 E CA -0.464 55.898 56.400 -0.064 0.000 0.752 304 E CB 2.044 31.660 29.700 -0.140 0.000 1.176 304 E HN 0.392 nan 8.360 nan 0.000 0.421 305 V N 3.092 123.028 119.914 0.036 0.000 2.628 305 V HA 0.295 4.414 4.120 -0.001 0.000 0.306 305 V C -0.109 175.993 176.094 0.012 0.000 1.045 305 V CA -1.010 61.299 62.300 0.015 0.000 0.905 305 V CB 1.940 33.751 31.823 -0.020 0.000 0.997 305 V HN 0.538 nan 8.190 nan 0.000 0.436 306 K N 3.002 123.404 120.400 0.003 0.000 2.285 306 K HA 0.477 4.796 4.320 -0.001 0.000 0.286 306 K C 0.240 176.816 176.600 -0.041 0.000 1.072 306 K CA -0.131 56.155 56.287 -0.002 0.000 0.913 306 K CB 1.100 33.607 32.500 0.013 0.000 1.067 306 K HN 0.960 nan 8.250 nan 0.000 0.479 307 T N -1.855 112.673 114.554 -0.044 0.000 2.905 307 T HA 0.194 4.543 4.350 -0.001 0.000 0.283 307 T C 1.138 175.817 174.700 -0.036 0.000 1.031 307 T CA -0.860 61.196 62.100 -0.073 0.000 1.002 307 T CB 1.195 70.011 68.868 -0.087 0.000 1.200 307 T HN 0.234 nan 8.240 nan 0.000 0.560 308 V N -0.205 119.687 119.914 -0.036 0.000 3.510 308 V HA 0.275 4.394 4.120 -0.001 0.000 0.270 308 V C 0.752 176.841 176.094 -0.008 0.000 1.201 308 V CA 0.841 63.133 62.300 -0.013 0.000 1.166 308 V CB -1.345 30.474 31.823 -0.007 0.000 0.825 308 V HN 0.738 nan 8.190 nan 0.000 0.484 309 N N 0.005 118.698 118.700 -0.012 0.000 2.143 309 N HA 0.329 5.068 4.740 -0.001 0.000 0.222 309 N C 1.115 176.625 175.510 0.001 0.000 1.264 309 N CA 0.905 53.952 53.050 -0.005 0.000 0.897 309 N CB 1.535 40.017 38.487 -0.009 0.000 1.092 309 N HN 0.558 nan 8.380 nan 0.000 0.516 310 G N -0.088 108.715 108.800 0.004 0.000 2.561 310 G HA2 0.311 4.270 3.960 -0.001 0.000 0.197 310 G HA3 0.311 4.270 3.960 -0.001 0.000 0.197 310 G C 0.041 174.944 174.900 0.006 0.000 1.250 310 G CA -0.129 44.972 45.100 0.001 0.000 0.703 310 G HN 0.079 nan 8.290 nan 0.000 0.625 311 I N 2.677 123.262 120.570 0.024 0.000 2.396 311 I HA 0.365 4.534 4.170 -0.001 0.000 0.289 311 I C -0.249 175.914 176.117 0.077 0.000 1.056 311 I CA -0.306 61.025 61.300 0.052 0.000 1.365 311 I CB 0.876 38.917 38.000 0.070 0.000 1.407 311 I HN 0.034 nan 8.210 nan 0.000 0.509 312 R N 5.521 126.082 120.500 0.101 0.000 2.750 312 R HA 0.508 4.847 4.340 -0.001 0.000 0.281 312 R C -0.790 175.668 176.300 0.265 0.000 0.972 312 R CA -0.920 55.261 56.100 0.134 0.000 0.912 312 R CB 1.600 31.927 30.300 0.044 0.000 1.187 312 R HN 0.609 nan 8.270 nan 0.000 0.464 313 H N 1.650 120.790 119.070 0.115 0.000 2.472 313 H HA 0.525 5.080 4.556 -0.001 0.000 0.335 313 H C -0.091 175.294 175.328 0.095 0.000 1.136 313 H CA -0.639 55.483 56.048 0.123 0.000 1.264 313 H CB 1.880 31.748 29.762 0.178 0.000 1.486 313 H HN 0.238 nan 8.280 nan 0.000 0.517 314 I N 1.489 122.098 120.570 0.066 0.000 2.499 314 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 314 I C 0.441 176.391 176.117 -0.277 0.000 1.048 314 I CA -0.717 60.513 61.300 -0.117 0.000 1.062 314 I CB 2.112 40.028 38.000 -0.140 0.000 1.238 314 I HN 0.619 nan 8.210 nan 0.000 0.426 315 G N 6.892 115.294 108.800 -0.664 0.000 2.370 315 G HA2 0.636 4.595 3.960 -0.001 0.000 0.272 315 G HA3 0.636 4.595 3.960 -0.001 0.000 0.272 315 G C -0.742 173.773 174.900 -0.642 0.000 1.208 315 G CA -0.306 44.228 45.100 -0.944 0.000 0.856 315 G HN 0.457 nan 8.290 nan 0.000 0.500 316 L N 1.504 122.539 121.223 -0.313 0.000 2.381 316 L HA 0.746 5.085 4.340 -0.001 0.000 0.274 316 L C 0.019 176.821 176.870 -0.114 0.000 0.988 316 L CA -0.839 53.880 54.840 -0.201 0.000 0.824 316 L CB 2.289 44.234 42.059 -0.191 0.000 1.263 316 L HN 0.655 nan 8.230 nan 0.000 0.410 317 A N 2.756 125.506 122.820 -0.117 0.000 2.456 317 A HA 0.920 5.239 4.320 -0.001 0.000 0.288 317 A C -1.136 176.477 177.584 0.050 0.000 1.042 317 A CA -0.209 51.821 52.037 -0.012 0.000 0.738 317 A CB 1.720 20.746 19.000 0.043 0.000 1.266 317 A HN 0.794 nan 8.150 nan 0.000 0.407 318 A N 2.292 125.182 122.820 0.118 0.000 2.515 318 A HA 0.971 5.291 4.320 -0.001 0.000 0.296 318 A C -0.679 177.096 177.584 0.319 0.000 1.094 318 A CA -0.465 51.694 52.037 0.203 0.000 0.718 318 A CB 1.550 20.672 19.000 0.203 0.000 1.307 318 A HN 1.397 nan 8.150 nan 0.000 0.408 319 K N 0.303 120.909 120.400 0.343 0.000 2.508 319 K HA 0.602 4.921 4.320 -0.001 0.000 0.260 319 K C -0.934 175.794 176.600 0.213 0.000 0.949 319 K CA -0.755 55.748 56.287 0.360 0.000 0.834 319 K CB 1.559 34.210 32.500 0.250 0.000 1.365 319 K HN 0.864 nan 8.250 nan 0.000 0.437 320 Q N 0.858 120.688 119.800 0.050 0.000 2.230 320 Q HA 0.209 4.548 4.340 -0.001 0.000 0.248 320 Q C -0.996 174.989 176.000 -0.025 0.000 0.915 320 Q CA -0.750 54.973 55.803 -0.134 0.000 0.900 320 Q CB 1.281 29.770 28.738 -0.414 0.000 1.229 320 Q HN 0.632 nan 8.270 nan 0.000 0.439 321 E N 2.924 123.110 120.200 -0.025 0.000 2.257 321 E HA 0.276 4.625 4.350 -0.001 0.000 0.278 321 E C -0.807 175.793 176.600 -0.000 0.000 1.049 321 E CA -0.319 56.083 56.400 0.004 0.000 0.876 321 E CB 0.692 30.396 29.700 0.007 0.000 1.035 321 E HN 0.510 nan 8.360 nan 0.000 0.419 322 L N 0.000 121.233 121.223 0.017 0.000 2.949 322 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 322 L CA 0.000 54.850 54.840 0.016 0.000 0.813 322 L CB 0.000 42.081 42.059 0.036 0.000 0.961 322 L HN 0.000 nan 8.230 nan 0.000 0.502