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 3ep1_1_B DATA FIRST_RESID 74 DATA SEQUENCE LADSIVPRQQ WAAIEPRRQI KMNGRADEIF LWQTGPDTCS XXXXXXXXXX DATA SEQUENCE GcLQDSScTE QIVKALQDAD FKEGNDDIKY NFLIDQDGVI YEGRGWGVVG DATA SEQUENCE QHTKGRDSHS IGVAVIGDFG KKEPSQALQD ALSKLIICGQ AAEELSSGAR DATA SEQUENCE LRTTPAMSGQ AFYDMLDRcD GLcL 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 74 L HA 0.000 nan 4.340 nan 0.000 0.249 74 L C 0.000 176.863 176.870 -0.011 0.000 1.165 74 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 74 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 75 A N -0.308 122.506 122.820 -0.010 0.000 3.526 75 A HA -0.126 4.194 4.320 0.000 0.000 0.254 75 A C 0.422 178.004 177.584 -0.003 0.000 1.109 75 A CA 1.224 53.258 52.037 -0.005 0.000 1.395 75 A CB -2.248 16.750 19.000 -0.003 0.000 1.057 75 A HN 1.710 nan 8.150 nan 0.000 0.901 76 D N 0.277 120.672 120.400 -0.008 0.000 0.000 76 D HA 0.510 5.150 4.640 0.000 0.000 0.000 76 D C 0.884 177.183 176.300 -0.003 0.000 0.000 76 D CA 0.633 54.630 54.000 -0.006 0.000 0.000 76 D CB 1.071 41.861 40.800 -0.016 0.000 0.000 76 D HN 0.733 nan 8.370 nan 0.000 0.000 77 S N -0.584 115.118 115.700 0.004 0.000 2.687 77 S HA 0.449 4.919 4.470 0.000 0.000 0.283 77 S C 0.234 174.840 174.600 0.010 0.000 1.170 77 S CA -0.856 57.356 58.200 0.019 0.000 1.008 77 S CB 0.818 64.040 63.200 0.036 0.000 1.026 77 S HN 0.334 nan 8.310 nan 0.000 0.541 78 I N 2.048 122.639 120.570 0.036 0.000 2.648 78 I HA 0.080 4.250 4.170 0.000 0.000 0.284 78 I C -0.189 175.968 176.117 0.067 0.000 1.153 78 I CA -0.588 60.735 61.300 0.039 0.000 1.426 78 I CB 0.825 38.891 38.000 0.111 0.000 1.381 78 I HN 0.422 nan 8.210 nan 0.000 0.571 79 V N 9.134 129.066 119.914 0.030 0.000 2.446 79 V HA 0.080 4.200 4.120 0.000 0.000 0.276 79 V C -1.655 174.611 176.094 0.286 0.000 1.030 79 V CA -1.081 61.303 62.300 0.139 0.000 1.033 79 V CB -0.033 31.878 31.823 0.147 0.000 0.993 79 V HN 0.632 nan 8.190 nan 0.000 0.477 80 P HA 0.249 nan 4.420 nan 0.000 0.276 80 P C 0.553 177.921 177.300 0.113 0.000 1.252 80 P CA -0.525 62.680 63.100 0.174 0.000 0.802 80 P CB 1.104 32.857 31.700 0.088 0.000 1.035 81 R N 0.126 120.599 120.500 -0.046 0.000 2.103 81 R HA -0.187 4.153 4.340 0.000 0.000 0.242 81 R C 2.203 178.061 176.300 -0.735 0.000 1.142 81 R CA 1.582 57.353 56.100 -0.548 0.000 0.960 81 R CB -0.495 29.590 30.300 -0.359 0.000 0.858 81 R HN 0.477 nan 8.270 nan 0.000 0.439 82 Q N 0.552 120.160 119.800 -0.320 0.000 2.224 82 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 82 Q C 1.875 177.790 176.000 -0.142 0.000 0.970 82 Q CA 1.324 56.992 55.803 -0.225 0.000 0.865 82 Q CB -0.092 28.580 28.738 -0.109 0.000 0.922 82 Q HN 0.426 nan 8.270 nan 0.000 0.445 83 Q N -0.539 119.230 119.800 -0.052 0.000 2.079 83 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 83 Q C 1.142 177.241 176.000 0.166 0.000 0.974 83 Q CA 1.368 57.224 55.803 0.089 0.000 0.840 83 Q CB 0.002 28.852 28.738 0.185 0.000 0.898 83 Q HN 0.608 nan 8.270 nan 0.000 0.430 84 W N -1.448 119.905 121.300 0.088 0.000 3.400 84 W HA 0.593 5.253 4.660 -0.000 0.000 0.347 84 W C -0.014 176.528 176.519 0.037 0.000 1.218 84 W CA -0.055 57.326 57.345 0.061 0.000 1.837 84 W CB -0.630 28.854 29.460 0.040 0.000 1.067 84 W HN 0.114 nan 8.180 nan 0.000 0.701 85 A N 0.885 123.629 122.820 -0.126 0.000 2.739 85 A HA 0.036 4.356 4.320 0.000 0.000 0.296 85 A C 0.774 178.202 177.584 -0.261 0.000 1.488 85 A CA 0.910 52.857 52.037 -0.150 0.000 0.746 85 A CB -1.880 17.117 19.000 -0.004 0.000 1.047 85 A HN 0.935 nan 8.150 nan 0.000 0.477 86 A N -0.216 122.183 122.820 -0.702 0.000 2.386 86 A HA 0.636 4.956 4.320 0.000 0.000 0.248 86 A C 0.509 177.930 177.584 -0.272 0.000 1.082 86 A CA 0.169 51.769 52.037 -0.728 0.000 0.789 86 A CB 0.245 18.378 19.000 -1.445 0.000 1.025 86 A HN 1.015 nan 8.150 nan 0.000 0.490 87 I N 0.910 121.444 120.570 -0.060 0.000 2.532 87 I HA 0.128 4.298 4.170 0.000 0.000 0.292 87 I C 1.007 177.142 176.117 0.030 0.000 1.014 87 I CA -0.180 61.126 61.300 0.010 0.000 1.340 87 I CB 1.105 39.154 38.000 0.083 0.000 1.422 87 I HN 0.831 nan 8.210 nan 0.000 0.528 88 E N 7.385 127.582 120.200 -0.005 0.000 2.415 88 E HA 0.091 4.441 4.350 0.000 0.000 0.262 88 E C -2.188 174.462 176.600 0.083 0.000 1.038 88 E CA -1.285 55.120 56.400 0.009 0.000 0.921 88 E CB 0.645 30.336 29.700 -0.014 0.000 0.950 88 E HN 0.241 nan 8.360 nan 0.000 0.438 89 P HA 0.020 nan 4.420 nan 0.000 0.274 89 P C -0.257 177.107 177.300 0.108 0.000 1.237 89 P CA -0.115 63.082 63.100 0.161 0.000 0.793 89 P CB 0.577 32.333 31.700 0.093 0.000 0.977 90 R N 1.921 122.506 120.500 0.142 0.000 2.356 90 R HA 0.226 4.566 4.340 0.000 0.000 0.234 90 R C 0.208 176.535 176.300 0.044 0.000 0.929 90 R CA 0.090 56.225 56.100 0.059 0.000 1.084 90 R CB -0.010 30.314 30.300 0.039 0.000 1.105 90 R HN 0.569 nan 8.270 nan 0.000 0.515 91 R N 0.159 120.688 120.500 0.048 0.000 4.287 91 R HA 0.043 4.383 4.340 0.000 0.000 0.240 91 R C -2.165 174.146 176.300 0.018 0.000 1.008 91 R CA -0.241 55.873 56.100 0.024 0.000 1.248 91 R CB 0.762 31.073 30.300 0.018 0.000 1.227 91 R HN 0.269 nan 8.270 nan 0.000 0.590 92 Q N 6.237 126.043 119.800 0.010 0.000 2.337 92 Q HA 0.368 4.708 4.340 0.000 0.000 0.260 92 Q C -1.148 174.854 176.000 0.002 0.000 0.982 92 Q CA -0.599 55.207 55.803 0.005 0.000 0.734 92 Q CB 1.306 30.051 28.738 0.011 0.000 1.272 92 Q HN 0.596 nan 8.270 nan 0.000 0.461 93 I N 4.744 125.311 120.570 -0.006 0.000 2.312 93 I HA 0.205 4.375 4.170 0.000 0.000 0.291 93 I C 0.120 176.238 176.117 0.001 0.000 1.031 93 I CA -0.462 60.834 61.300 -0.007 0.000 1.293 93 I CB 0.771 38.758 38.000 -0.021 0.000 1.403 93 I HN 0.376 nan 8.210 nan 0.000 0.484 94 K N 6.730 127.137 120.400 0.011 0.000 2.382 94 K HA 0.223 4.543 4.320 0.000 0.000 0.275 94 K C -0.196 176.416 176.600 0.020 0.000 1.009 94 K CA -0.211 56.091 56.287 0.025 0.000 0.970 94 K CB 0.919 33.438 32.500 0.031 0.000 0.934 94 K HN 0.574 nan 8.250 nan 0.000 0.479 95 M N 2.417 122.040 119.600 0.038 0.000 2.249 95 M HA 0.012 4.492 4.480 0.000 0.000 0.351 95 M C -0.038 176.298 176.300 0.060 0.000 1.180 95 M CA -0.018 55.300 55.300 0.029 0.000 1.127 95 M CB 0.573 33.215 32.600 0.069 0.000 1.546 95 M HN 0.581 nan 8.290 nan 0.000 0.461 96 N N 3.837 122.573 118.700 0.060 0.000 2.971 96 N HA 0.261 5.001 4.740 0.000 0.000 0.294 96 N C -0.019 175.630 175.510 0.231 0.000 1.210 96 N CA 0.495 53.639 53.050 0.156 0.000 1.157 96 N CB -0.084 38.532 38.487 0.216 0.000 1.450 96 N HN 0.927 nan 8.380 nan 0.000 0.527 97 G N 1.625 110.512 108.800 0.145 0.000 2.855 97 G HA2 -0.290 3.670 3.960 0.000 0.000 0.352 97 G HA3 -0.290 3.670 3.960 0.000 0.000 0.352 97 G C -0.532 174.456 174.900 0.147 0.000 1.415 97 G CA -0.863 44.308 45.100 0.119 0.000 0.871 97 G HN 0.621 nan 8.290 nan 0.000 0.543 98 R N -0.298 120.255 120.500 0.088 0.000 2.474 98 R HA 0.250 4.590 4.340 0.000 0.000 0.275 98 R C 0.977 177.361 176.300 0.140 0.000 0.945 98 R CA 0.882 57.029 56.100 0.079 0.000 1.115 98 R CB -0.113 30.200 30.300 0.022 0.000 0.874 98 R HN 1.336 nan 8.270 nan 0.000 0.421 99 A N 2.286 125.202 122.820 0.159 0.000 2.310 99 A HA 0.186 4.506 4.320 0.000 0.000 0.299 99 A C 0.133 177.784 177.584 0.112 0.000 1.147 99 A CA -0.613 51.541 52.037 0.195 0.000 0.818 99 A CB 0.574 19.717 19.000 0.239 0.000 1.096 99 A HN 0.804 nan 8.150 nan 0.000 0.495 100 D N 0.238 120.691 120.400 0.088 0.000 2.513 100 D HA 0.213 4.853 4.640 0.000 0.000 0.222 100 D C -0.082 176.210 176.300 -0.013 0.000 1.210 100 D CA 0.095 54.111 54.000 0.027 0.000 0.825 100 D CB 0.290 41.094 40.800 0.007 0.000 1.037 100 D HN 0.545 nan 8.370 nan 0.000 0.506 101 E N -0.131 120.047 120.200 -0.036 0.000 2.383 101 E HA 0.502 4.852 4.350 0.000 0.000 0.275 101 E C -1.497 174.944 176.600 -0.266 0.000 0.918 101 E CA -1.216 55.058 56.400 -0.211 0.000 0.764 101 E CB 2.755 32.249 29.700 -0.343 0.000 1.252 101 E HN 0.064 nan 8.360 nan 0.000 0.449 102 I N 1.452 121.789 120.570 -0.389 0.000 2.468 102 I HA 0.365 4.535 4.170 0.000 0.000 0.284 102 I C -1.929 173.973 176.117 -0.358 0.000 1.038 102 I CA -0.522 60.621 61.300 -0.262 0.000 1.083 102 I CB 0.423 38.368 38.000 -0.092 0.000 1.223 102 I HN 0.300 nan 8.210 nan 0.000 0.443 103 F N 7.694 127.681 119.950 0.062 0.000 2.391 103 F HA 0.492 5.020 4.527 0.000 0.000 0.359 103 F C -0.185 175.643 175.800 0.047 0.000 1.122 103 F CA -0.648 57.395 58.000 0.071 0.000 1.120 103 F CB 1.272 40.434 39.000 0.270 0.000 1.142 103 F HN 0.363 nan 8.300 nan 0.000 0.483 104 L N 4.933 126.183 121.223 0.044 0.000 2.265 104 L HA 0.470 4.810 4.340 0.000 0.000 0.288 104 L C -1.434 175.322 176.870 -0.190 0.000 1.058 104 L CA -0.394 54.380 54.840 -0.110 0.000 0.809 104 L CB 0.191 42.044 42.059 -0.343 0.000 1.179 104 L HN 0.511 nan 8.230 nan 0.000 0.429 105 W N 3.458 124.677 121.300 -0.134 0.000 2.799 105 W HA 0.615 5.275 4.660 -0.000 0.000 0.349 105 W C -0.671 175.759 176.519 -0.148 0.000 1.100 105 W CA -0.530 56.768 57.345 -0.078 0.000 1.174 105 W CB 1.402 30.909 29.460 0.079 0.000 1.427 105 W HN 0.535 nan 8.180 nan 0.000 0.547 106 Q N -0.746 119.190 119.800 0.226 0.000 2.306 106 Q HA 0.457 4.797 4.340 0.000 0.000 0.265 106 Q C 0.544 176.661 176.000 0.194 0.000 1.022 106 Q CA -0.395 55.540 55.803 0.219 0.000 0.853 106 Q CB 2.070 31.012 28.738 0.340 0.000 1.327 106 Q HN 0.576 nan 8.270 nan 0.000 0.449 107 T N -1.407 113.227 114.554 0.134 0.000 3.023 107 T HA 0.366 4.716 4.350 0.000 0.000 0.266 107 T C 0.873 175.628 174.700 0.092 0.000 1.093 107 T CA 0.449 62.596 62.100 0.078 0.000 1.129 107 T CB -0.321 68.556 68.868 0.016 0.000 0.899 107 T HN 1.296 nan 8.240 nan 0.000 0.491 108 G N 1.990 110.851 108.800 0.102 0.000 2.640 108 G HA2 0.085 4.045 3.960 0.000 0.000 0.686 108 G HA3 0.085 4.045 3.960 0.000 0.000 0.686 108 G C -2.316 172.589 174.900 0.010 0.000 1.229 108 G CA -0.401 44.739 45.100 0.067 0.000 0.796 108 G HN 0.018 nan 8.290 nan 0.000 0.654 109 P HA -0.048 nan 4.420 nan 0.000 0.223 109 P C 0.923 178.204 177.300 -0.032 0.000 1.144 109 P CA 1.796 64.869 63.100 -0.045 0.000 0.783 109 P CB 0.080 31.759 31.700 -0.036 0.000 0.771 110 D N -1.640 118.753 120.400 -0.011 0.000 2.350 110 D HA -0.036 4.604 4.640 0.000 0.000 0.213 110 D C 1.221 177.514 176.300 -0.010 0.000 1.031 110 D CA 0.387 54.382 54.000 -0.009 0.000 0.861 110 D CB -1.225 39.576 40.800 0.001 0.000 0.926 110 D HN 0.007 nan 8.370 nan 0.000 0.520 111 T N 0.948 115.495 114.554 -0.012 0.000 2.736 111 T HA -0.327 4.023 4.350 0.000 0.000 0.265 111 T C 2.365 177.051 174.700 -0.022 0.000 1.031 111 T CA 2.351 64.441 62.100 -0.016 0.000 1.155 111 T CB -1.195 67.660 68.868 -0.021 0.000 0.849 111 T HN 0.718 nan 8.240 nan 0.000 0.471 112 C N 2.144 121.430 119.300 -0.024 0.000 2.389 112 C HA 0.044 4.504 4.460 0.000 0.000 0.294 112 C C 1.819 176.800 174.990 -0.016 0.000 1.318 112 C CA 0.763 59.768 59.018 -0.022 0.000 1.822 112 C CB -1.245 26.483 27.740 -0.021 0.000 1.938 112 C HN 0.471 nan 8.230 nan 0.000 0.531 125 c N 3.056 121.652 118.600 -0.005 0.000 2.376 125 c HA 0.668 5.238 4.570 0.000 0.000 0.407 125 c C 2.404 176.491 174.090 -0.005 0.000 1.303 125 c CA 1.094 57.422 56.329 -0.003 0.000 1.572 125 c CB -2.197 40.308 42.510 -0.008 0.000 1.706 125 c HN 0.705 nan 8.230 nan 0.000 0.593 126 L N -0.818 120.403 121.223 -0.003 0.000 2.463 126 L HA 0.425 4.765 4.340 0.000 0.000 0.219 126 L C 2.063 178.947 176.870 0.024 0.000 1.088 126 L CA 1.755 56.594 54.840 -0.001 0.000 0.849 126 L CB -1.319 40.730 42.059 -0.017 0.000 1.012 126 L HN 0.641 nan 8.230 nan 0.000 0.468 127 Q N -1.163 118.652 119.800 0.025 0.000 2.258 127 Q HA 0.443 4.783 4.340 0.000 0.000 0.173 127 Q C 1.253 177.275 176.000 0.038 0.000 0.618 127 Q CA 1.705 57.532 55.803 0.039 0.000 0.841 127 Q CB -0.584 28.172 28.738 0.030 0.000 1.177 127 Q HN 2.100 nan 8.270 nan 0.000 0.441 128 D N -1.135 119.280 120.400 0.025 0.000 4.959 128 D HA 0.344 4.984 4.640 0.000 0.000 0.313 128 D C 0.480 176.799 176.300 0.032 0.000 2.491 128 D CA 1.297 55.311 54.000 0.023 0.000 1.123 128 D CB -1.616 39.195 40.800 0.019 0.000 1.160 128 D HN 1.971 nan 8.370 nan 0.000 1.324 129 S N -0.186 115.532 115.700 0.031 0.000 3.729 129 S HA 0.706 5.176 4.470 0.000 0.000 0.235 129 S C 1.145 175.773 174.600 0.048 0.000 1.367 129 S CA 1.278 59.500 58.200 0.037 0.000 0.907 129 S CB -0.814 62.403 63.200 0.029 0.000 1.471 129 S HN 2.468 nan 8.310 nan 0.000 0.476 130 S N -0.904 114.834 115.700 0.064 0.000 3.749 130 S HA -0.200 4.270 4.470 0.000 0.000 0.348 130 S C 0.848 175.486 174.600 0.064 0.000 1.045 130 S CA 0.480 58.732 58.200 0.087 0.000 1.051 130 S CB -2.576 60.678 63.200 0.089 0.000 0.898 130 S HN 1.462 nan 8.310 nan 0.000 0.472 131 c N 1.131 119.757 118.600 0.044 0.000 2.518 131 c HA 0.139 4.709 4.570 0.000 0.000 0.283 131 c C 3.025 177.105 174.090 -0.016 0.000 1.351 131 c CA 1.312 57.651 56.329 0.016 0.000 1.745 131 c CB -1.381 41.136 42.510 0.011 0.000 2.107 131 c HN 1.087 nan 8.230 nan 0.000 0.502 132 T N -1.744 112.807 114.554 -0.006 0.000 3.025 132 T HA -0.166 4.184 4.350 0.000 0.000 0.270 132 T C 1.496 176.026 174.700 -0.284 0.000 1.126 132 T CA 1.700 63.750 62.100 -0.083 0.000 1.105 132 T CB -0.549 68.337 68.868 0.030 0.000 0.884 132 T HN 0.748 nan 8.240 nan 0.000 0.522 133 E N 0.729 120.838 120.200 -0.152 0.000 2.170 133 E HA -0.030 4.320 4.350 0.000 0.000 0.191 133 E C 2.727 179.248 176.600 -0.131 0.000 0.981 133 E CA 0.886 57.168 56.400 -0.196 0.000 0.830 133 E CB -0.141 29.626 29.700 0.112 0.000 0.775 133 E HN 0.796 nan 8.360 nan 0.000 0.470 134 Q N 0.271 120.033 119.800 -0.063 0.000 2.398 134 Q HA 0.072 4.412 4.340 0.000 0.000 0.204 134 Q C 1.739 177.697 176.000 -0.070 0.000 0.932 134 Q CA 0.500 56.294 55.803 -0.015 0.000 0.916 134 Q CB -0.390 28.355 28.738 0.012 0.000 1.024 134 Q HN 0.326 nan 8.270 nan 0.000 0.504 135 I N -0.080 120.404 120.570 -0.143 0.000 2.353 135 I HA -0.192 3.978 4.170 0.000 0.000 0.248 135 I C 2.219 178.188 176.117 -0.245 0.000 1.119 135 I CA 0.838 62.044 61.300 -0.157 0.000 1.417 135 I CB 0.054 37.961 38.000 -0.155 0.000 1.078 135 I HN 0.270 nan 8.210 nan 0.000 0.421 136 V N 0.975 120.624 119.914 -0.443 0.000 2.261 136 V HA -0.300 3.820 4.120 0.000 0.000 0.246 136 V C 2.607 178.402 176.094 -0.499 0.000 1.047 136 V CA 1.698 63.585 62.300 -0.688 0.000 1.015 136 V CB -0.751 30.292 31.823 -1.301 0.000 0.642 136 V HN 0.376 nan 8.190 nan 0.000 0.446 137 K N 0.617 120.894 120.400 -0.205 0.000 2.059 137 K HA -0.243 4.077 4.320 0.000 0.000 0.212 137 K C 2.150 178.826 176.600 0.127 0.000 1.050 137 K CA 2.209 58.642 56.287 0.244 0.000 0.927 137 K CB -0.657 32.017 32.500 0.289 0.000 0.714 137 K HN 0.452 nan 8.250 nan 0.000 0.447 138 A N 1.081 123.913 122.820 0.020 0.000 1.873 138 A HA -0.099 4.221 4.320 0.000 0.000 0.215 138 A C 2.475 180.059 177.584 -0.001 0.000 1.186 138 A CA 1.308 53.358 52.037 0.021 0.000 0.616 138 A CB -0.589 18.407 19.000 -0.007 0.000 0.823 138 A HN 0.323 nan 8.150 nan 0.000 0.442 139 L N -0.565 120.620 121.223 -0.063 0.000 2.079 139 L HA -0.291 4.049 4.340 0.000 0.000 0.210 139 L C 2.909 179.737 176.870 -0.070 0.000 1.081 139 L CA 1.957 56.755 54.840 -0.069 0.000 0.752 139 L CB -0.438 41.556 42.059 -0.108 0.000 0.896 139 L HN 0.641 nan 8.230 nan 0.000 0.433 140 Q N -0.043 119.727 119.800 -0.050 0.000 2.020 140 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 140 Q C 1.832 177.795 176.000 -0.063 0.000 0.982 140 Q CA 1.878 57.634 55.803 -0.078 0.000 0.838 140 Q CB -0.047 28.795 28.738 0.172 0.000 0.899 140 Q HN 0.460 nan 8.270 nan 0.000 0.423 141 D N -0.008 120.483 120.400 0.152 0.000 2.133 141 D HA -0.192 4.448 4.640 0.000 0.000 0.195 141 D C 1.734 178.129 176.300 0.159 0.000 0.997 141 D CA 1.428 55.584 54.000 0.261 0.000 0.840 141 D CB -0.036 40.868 40.800 0.174 0.000 0.947 141 D HN 0.435 nan 8.370 nan 0.000 0.452 142 A N 1.354 124.206 122.820 0.053 0.000 1.858 142 A HA -0.198 4.122 4.320 0.000 0.000 0.216 142 A C 1.858 179.434 177.584 -0.013 0.000 1.190 142 A CA 1.763 53.812 52.037 0.021 0.000 0.617 142 A CB -0.483 18.514 19.000 -0.005 0.000 0.827 142 A HN 0.042 nan 8.150 nan 0.000 0.443 143 D N -0.916 119.422 120.400 -0.103 0.000 2.228 143 D HA -0.135 4.505 4.640 0.000 0.000 0.203 143 D C 1.465 177.667 176.300 -0.164 0.000 0.988 143 D CA 0.999 54.884 54.000 -0.192 0.000 0.864 143 D CB -0.342 40.266 40.800 -0.320 0.000 0.928 143 D HN 0.451 nan 8.370 nan 0.000 0.469 144 F N 1.219 121.158 119.950 -0.019 0.000 2.074 144 F HA -0.014 4.513 4.527 -0.000 0.000 0.293 144 F C 2.219 178.006 175.800 -0.022 0.000 1.116 144 F CA 0.894 58.883 58.000 -0.018 0.000 1.212 144 F CB -0.482 38.515 39.000 -0.005 0.000 0.998 144 F HN -0.131 nan 8.300 nan 0.000 0.471 145 K N -0.061 120.454 120.400 0.190 0.000 2.286 145 K HA -0.178 4.142 4.320 0.000 0.000 0.203 145 K C 1.413 178.044 176.600 0.051 0.000 1.045 145 K CA 1.178 57.520 56.287 0.093 0.000 0.935 145 K CB -0.201 32.337 32.500 0.064 0.000 0.737 145 K HN 0.220 nan 8.250 nan 0.000 0.460 146 E N -0.474 119.746 120.200 0.033 0.000 2.489 146 E HA -0.003 4.347 4.350 0.000 0.000 0.193 146 E C 1.126 177.720 176.600 -0.010 0.000 1.057 146 E CA 0.575 56.971 56.400 -0.006 0.000 0.866 146 E CB 0.704 30.379 29.700 -0.043 0.000 0.916 146 E HN 0.517 nan 8.360 nan 0.000 0.500 147 G N 1.530 110.343 108.800 0.023 0.000 2.175 147 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 147 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 147 G C 0.272 175.175 174.900 0.004 0.000 0.982 147 G CA -0.154 44.957 45.100 0.018 0.000 0.641 147 G HN 0.165 nan 8.290 nan 0.000 0.527 148 N N 0.832 119.517 118.700 -0.025 0.000 2.503 148 N HA 0.255 4.995 4.740 0.000 0.000 0.267 148 N C 0.517 176.017 175.510 -0.017 0.000 1.214 148 N CA -0.048 52.953 53.050 -0.083 0.000 0.959 148 N CB 0.689 39.061 38.487 -0.192 0.000 1.142 148 N HN 0.049 nan 8.380 nan 0.000 0.455 149 D N -0.262 120.119 120.400 -0.033 0.000 2.312 149 D HA -0.042 4.598 4.640 0.000 0.000 0.211 149 D C 0.129 176.467 176.300 0.064 0.000 0.964 149 D CA 1.400 55.431 54.000 0.052 0.000 0.877 149 D CB 0.251 41.056 40.800 0.009 0.000 0.924 149 D HN 0.569 nan 8.370 nan 0.000 0.515 150 D N -1.710 118.565 120.400 -0.209 0.000 2.890 150 D HA 0.041 4.681 4.640 0.000 0.000 0.306 150 D C -1.076 174.953 176.300 -0.452 0.000 1.280 150 D CA -0.728 53.021 54.000 -0.418 0.000 0.742 150 D CB 0.463 41.205 40.800 -0.098 0.000 1.266 150 D HN -0.136 nan 8.370 nan 0.000 0.433 151 I N 1.761 122.103 120.570 -0.380 0.000 2.989 151 I HA -0.091 4.079 4.170 0.000 0.000 0.311 151 I C 1.815 177.783 176.117 -0.249 0.000 1.221 151 I CA 0.443 61.592 61.300 -0.252 0.000 1.449 151 I CB 0.441 38.397 38.000 -0.073 0.000 1.325 151 I HN 0.440 nan 8.210 nan 0.000 0.557 152 K N 6.285 126.464 120.400 -0.369 0.000 2.283 152 K HA -0.133 4.187 4.320 0.000 0.000 0.202 152 K C -0.299 176.003 176.600 -0.497 0.000 1.048 152 K CA 0.890 56.869 56.287 -0.514 0.000 0.948 152 K CB -0.250 31.809 32.500 -0.734 0.000 0.742 152 K HN 0.512 nan 8.250 nan 0.000 0.458 153 Y N 1.428 121.687 120.300 -0.069 0.000 2.354 153 Y HA 0.177 4.727 4.550 -0.000 0.000 0.322 153 Y C 1.007 176.843 175.900 -0.106 0.000 1.253 153 Y CA -0.968 57.104 58.100 -0.047 0.000 1.272 153 Y CB 0.910 39.318 38.460 -0.086 0.000 1.255 153 Y HN -0.099 nan 8.280 nan 0.000 0.500 154 N N 0.236 118.945 118.700 0.015 0.000 2.376 154 N HA 0.108 4.848 4.740 0.000 0.000 0.177 154 N C -1.178 173.848 175.510 -0.807 0.000 1.024 154 N CA 0.786 53.640 53.050 -0.327 0.000 0.893 154 N CB 0.239 38.596 38.487 -0.217 0.000 0.980 154 N HN 0.391 nan 8.380 nan 0.000 0.439 155 F N -1.109 118.811 119.950 -0.051 0.000 2.686 155 F HA 0.523 5.049 4.527 -0.000 0.000 0.311 155 F C -1.358 174.409 175.800 -0.054 0.000 1.128 155 F CA -1.137 56.813 58.000 -0.083 0.000 0.946 155 F CB 1.380 40.263 39.000 -0.195 0.000 1.336 155 F HN -0.368 nan 8.300 nan 0.000 0.457 156 L N 2.379 123.709 121.223 0.178 0.000 2.434 156 L HA 0.715 5.055 4.340 0.000 0.000 0.260 156 L C -1.228 175.731 176.870 0.149 0.000 0.983 156 L CA -0.371 54.508 54.840 0.065 0.000 0.820 156 L CB 2.448 44.487 42.059 -0.033 0.000 1.361 156 L HN 0.378 nan 8.230 nan 0.000 0.410 157 I N 0.958 121.588 120.570 0.099 0.000 2.533 157 I HA 0.420 4.590 4.170 0.000 0.000 0.290 157 I C -1.155 175.048 176.117 0.143 0.000 1.056 157 I CA -0.744 60.620 61.300 0.106 0.000 1.057 157 I CB 2.095 40.119 38.000 0.039 0.000 1.240 157 I HN 0.656 nan 8.210 nan 0.000 0.423 158 D N 3.932 124.439 120.400 0.178 0.000 2.437 158 D HA 0.168 4.808 4.640 0.000 0.000 0.259 158 D C 0.453 176.836 176.300 0.138 0.000 1.118 158 D CA -0.537 53.571 54.000 0.179 0.000 1.017 158 D CB 0.853 41.789 40.800 0.228 0.000 1.120 158 D HN 0.526 nan 8.370 nan 0.000 0.541 159 Q N -0.888 119.000 119.800 0.147 0.000 2.439 159 Q HA -0.115 4.225 4.340 0.000 0.000 0.211 159 Q C 0.322 176.366 176.000 0.073 0.000 0.978 159 Q CA 1.179 57.059 55.803 0.129 0.000 0.897 159 Q CB -0.061 28.751 28.738 0.123 0.000 0.956 159 Q HN 0.544 nan 8.270 nan 0.000 0.483 160 D N -1.420 119.017 120.400 0.062 0.000 2.349 160 D HA 0.100 4.740 4.640 0.000 0.000 0.214 160 D C 0.712 177.021 176.300 0.016 0.000 1.063 160 D CA 0.680 54.701 54.000 0.035 0.000 0.847 160 D CB 0.402 41.223 40.800 0.035 0.000 0.933 160 D HN 0.306 nan 8.370 nan 0.000 0.513 161 G N 0.430 109.240 108.800 0.016 0.000 2.159 161 G HA2 -0.230 3.730 3.960 0.000 0.000 0.227 161 G HA3 -0.230 3.730 3.960 0.000 0.000 0.227 161 G C 0.350 175.222 174.900 -0.047 0.000 0.986 161 G CA 0.236 45.330 45.100 -0.011 0.000 0.651 161 G HN 0.621 nan 8.290 nan 0.000 0.523 162 V N -0.496 119.374 119.914 -0.072 0.000 2.498 162 V HA 0.788 4.908 4.120 0.000 0.000 0.279 162 V C 0.670 176.587 176.094 -0.295 0.000 1.048 162 V CA -1.206 60.972 62.300 -0.203 0.000 0.967 162 V CB 1.377 33.027 31.823 -0.288 0.000 0.988 162 V HN 0.305 nan 8.190 nan 0.000 0.473 163 I N 5.633 126.028 120.570 -0.293 0.000 2.385 163 I HA 0.444 4.614 4.170 0.000 0.000 0.294 163 I C -0.828 175.110 176.117 -0.298 0.000 0.988 163 I CA -0.427 60.753 61.300 -0.201 0.000 1.265 163 I CB 1.314 39.249 38.000 -0.108 0.000 1.388 163 I HN 0.639 nan 8.210 nan 0.000 0.480 164 Y N 3.704 124.043 120.300 0.066 0.000 2.352 164 Y HA 0.251 4.801 4.550 0.000 0.000 0.339 164 Y C 0.355 176.355 175.900 0.168 0.000 0.992 164 Y CA -0.751 57.389 58.100 0.067 0.000 1.100 164 Y CB 1.401 39.773 38.460 -0.147 0.000 1.192 164 Y HN 0.498 nan 8.280 nan 0.000 0.458 165 E N 2.475 122.915 120.200 0.401 0.000 2.299 165 E HA 0.271 4.621 4.350 0.000 0.000 0.272 165 E C 0.258 176.988 176.600 0.217 0.000 1.043 165 E CA 0.045 56.592 56.400 0.245 0.000 0.895 165 E CB 0.608 30.447 29.700 0.231 0.000 1.011 165 E HN 0.944 nan 8.360 nan 0.000 0.432 166 G N 4.315 113.052 108.800 -0.105 0.000 3.199 166 G HA2 -0.043 3.917 3.960 0.000 0.000 0.184 166 G HA3 -0.043 3.917 3.960 0.000 0.000 0.184 166 G C 0.820 175.685 174.900 -0.058 0.000 1.974 166 G CA -0.296 44.801 45.100 -0.005 0.000 0.885 166 G HN 0.582 nan 8.290 nan 0.000 0.575 167 R N 0.424 120.820 120.500 -0.173 0.000 2.276 167 R HA 0.248 4.588 4.340 0.000 0.000 0.203 167 R C 1.335 177.499 176.300 -0.226 0.000 1.017 167 R CA 0.533 56.551 56.100 -0.138 0.000 1.010 167 R CB -0.322 29.915 30.300 -0.104 0.000 0.900 167 R HN 0.726 nan 8.270 nan 0.000 0.469 168 G N 0.836 109.309 108.800 -0.545 0.000 2.782 168 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 168 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 168 G C -0.747 173.924 174.900 -0.381 0.000 1.372 168 G CA -0.446 44.267 45.100 -0.645 0.000 0.862 168 G HN 0.295 nan 8.290 nan 0.000 0.547 169 W N -0.173 121.158 121.300 0.053 0.000 2.126 169 W HA 0.429 5.089 4.660 0.000 0.000 0.346 169 W C 1.522 178.090 176.519 0.081 0.000 1.279 169 W CA 1.129 58.571 57.345 0.162 0.000 1.259 169 W CB 0.570 30.165 29.460 0.224 0.000 1.133 169 W HN 2.067 nan 8.180 nan 0.000 0.592 170 G N -0.171 108.852 108.800 0.372 0.000 2.168 170 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 170 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 170 G C -0.582 174.395 174.900 0.129 0.000 0.977 170 G CA 0.076 45.302 45.100 0.210 0.000 0.659 170 G HN 0.455 nan 8.290 nan 0.000 0.533 171 V N 0.728 120.706 119.914 0.106 0.000 2.540 171 V HA 0.547 4.667 4.120 0.000 0.000 0.302 171 V C 0.719 176.837 176.094 0.039 0.000 1.035 171 V CA -0.912 61.417 62.300 0.049 0.000 0.873 171 V CB 2.068 33.900 31.823 0.016 0.000 0.992 171 V HN 0.251 nan 8.190 nan 0.000 0.428 172 V N 4.604 124.523 119.914 0.009 0.000 2.529 172 V HA 0.370 4.490 4.120 0.000 0.000 0.292 172 V C 1.111 177.178 176.094 -0.045 0.000 1.028 172 V CA 0.696 62.987 62.300 -0.016 0.000 1.074 172 V CB 0.723 32.512 31.823 -0.056 0.000 0.958 172 V HN 1.013 nan 8.190 nan 0.000 0.481 173 G N 3.743 112.517 108.800 -0.044 0.000 2.537 173 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 173 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 173 G C -0.274 174.440 174.900 -0.309 0.000 1.310 173 G CA -0.477 44.561 45.100 -0.102 0.000 1.027 173 G HN 0.651 nan 8.290 nan 0.000 0.505 174 Q N -0.583 119.000 119.800 -0.362 0.000 2.656 174 Q HA 0.182 4.522 4.340 0.000 0.000 0.389 174 Q C 0.098 175.787 176.000 -0.517 0.000 0.883 174 Q CA -0.301 55.256 55.803 -0.410 0.000 1.056 174 Q CB 0.662 29.226 28.738 -0.290 0.000 1.391 174 Q HN 0.878 nan 8.270 nan 0.000 0.399 175 H N -3.212 115.607 119.070 -0.417 0.000 2.481 175 H HA 0.236 4.792 4.556 -0.000 0.000 0.291 175 H C 0.200 175.211 175.328 -0.528 0.000 1.009 175 H CA 0.130 55.786 56.048 -0.652 0.000 1.282 175 H CB 0.509 29.922 29.762 -0.582 0.000 1.457 175 H HN -0.091 nan 8.280 nan 0.000 0.525 176 T N 1.917 116.329 114.554 -0.237 0.000 3.053 176 T HA 0.497 4.847 4.350 0.000 0.000 0.363 176 T C -0.119 174.472 174.700 -0.181 0.000 1.239 176 T CA -0.315 61.765 62.100 -0.033 0.000 1.071 176 T CB 0.712 69.474 68.868 -0.177 0.000 1.089 176 T HN 0.684 nan 8.240 nan 0.000 0.527 177 K N 1.141 121.463 120.400 -0.130 0.000 2.476 177 K HA 0.343 4.663 4.320 0.000 0.000 0.273 177 K C 1.553 178.097 176.600 -0.093 0.000 1.056 177 K CA 0.621 56.839 56.287 -0.115 0.000 1.150 177 K CB -1.346 31.112 32.500 -0.070 0.000 0.838 177 K HN 1.461 nan 8.250 nan 0.000 0.486 178 G N 1.911 110.659 108.800 -0.087 0.000 2.179 178 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 178 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 178 G C 0.882 175.767 174.900 -0.025 0.000 0.977 178 G CA 0.746 45.818 45.100 -0.048 0.000 0.641 178 G HN 0.829 nan 8.290 nan 0.000 0.533 179 R N -0.319 120.151 120.500 -0.051 0.000 2.590 179 R HA 0.202 4.542 4.340 0.000 0.000 0.410 179 R C 0.791 177.166 176.300 0.126 0.000 1.010 179 R CA 0.009 56.140 56.100 0.052 0.000 1.155 179 R CB 0.302 30.603 30.300 0.002 0.000 1.455 179 R HN 0.225 nan 8.270 nan 0.000 0.567 180 D N 0.581 120.957 120.400 -0.041 0.000 2.224 180 D HA -0.108 4.532 4.640 0.000 0.000 0.205 180 D C 1.710 178.011 176.300 0.002 0.000 0.965 180 D CA 1.531 55.472 54.000 -0.098 0.000 0.852 180 D CB 0.231 40.841 40.800 -0.316 0.000 0.947 180 D HN 0.172 nan 8.370 nan 0.000 0.494 181 S N 0.115 115.788 115.700 -0.045 0.000 2.402 181 S HA -0.193 4.277 4.470 0.000 0.000 0.233 181 S C 1.304 175.684 174.600 -0.367 0.000 1.030 181 S CA 1.085 59.169 58.200 -0.192 0.000 1.003 181 S CB -0.277 62.789 63.200 -0.224 0.000 0.813 181 S HN 0.359 nan 8.310 nan 0.000 0.477 182 H N 0.845 120.002 119.070 0.146 0.000 2.665 182 H HA 0.475 5.031 4.556 -0.000 0.000 0.248 182 H C 0.061 175.489 175.328 0.166 0.000 1.175 182 H CA 0.226 56.357 56.048 0.139 0.000 0.952 182 H CB 0.348 30.173 29.762 0.105 0.000 1.883 182 H HN 0.584 nan 8.280 nan 0.000 0.623 183 S N -0.033 115.848 115.700 0.300 0.000 2.704 183 S HA 0.600 5.070 4.470 0.000 0.000 0.296 183 S C -0.570 174.226 174.600 0.326 0.000 1.138 183 S CA -0.833 57.537 58.200 0.284 0.000 0.875 183 S CB 2.499 65.940 63.200 0.403 0.000 1.151 183 S HN -0.001 nan 8.310 nan 0.000 0.500 184 I N 1.290 122.007 120.570 0.246 0.000 2.404 184 I HA 0.506 4.676 4.170 0.000 0.000 0.293 184 I C 0.559 176.729 176.117 0.087 0.000 0.992 184 I CA -0.320 61.124 61.300 0.240 0.000 1.149 184 I CB 1.169 39.335 38.000 0.277 0.000 1.315 184 I HN 1.025 nan 8.210 nan 0.000 0.446 185 G N 6.200 114.934 108.800 -0.109 0.000 2.347 185 G HA2 0.539 4.499 3.960 0.000 0.000 0.314 185 G HA3 0.539 4.499 3.960 0.000 0.000 0.314 185 G C -0.810 174.091 174.900 0.003 0.000 1.126 185 G CA -0.219 44.538 45.100 -0.572 0.000 0.929 185 G HN 0.323 nan 8.290 nan 0.000 0.441 186 V N 1.638 121.595 119.914 0.072 0.000 2.459 186 V HA 0.752 4.872 4.120 0.000 0.000 0.295 186 V C 0.301 176.338 176.094 -0.094 0.000 1.029 186 V CA -0.760 61.564 62.300 0.041 0.000 0.874 186 V CB 1.600 33.429 31.823 0.010 0.000 0.985 186 V HN 0.995 nan 8.190 nan 0.000 0.438 187 A N 4.483 127.113 122.820 -0.316 0.000 2.304 187 A HA 0.786 5.106 4.320 0.000 0.000 0.314 187 A C -0.478 176.971 177.584 -0.224 0.000 1.187 187 A CA -0.594 51.124 52.037 -0.532 0.000 0.810 187 A CB 1.382 19.588 19.000 -1.323 0.000 1.183 187 A HN 1.175 nan 8.150 nan 0.000 0.487 188 V N 1.768 121.615 119.914 -0.112 0.000 2.432 188 V HA 0.519 4.639 4.120 0.000 0.000 0.275 188 V C 0.101 176.300 176.094 0.175 0.000 1.043 188 V CA -0.517 61.797 62.300 0.024 0.000 0.925 188 V CB 0.359 32.146 31.823 -0.060 0.000 0.985 188 V HN 0.618 nan 8.190 nan 0.000 0.466 189 I N 6.155 126.827 120.570 0.171 0.000 2.505 189 I HA 0.628 4.798 4.170 0.000 0.000 0.287 189 I C 1.140 177.390 176.117 0.222 0.000 1.104 189 I CA 1.305 62.690 61.300 0.142 0.000 1.387 189 I CB 0.075 38.106 38.000 0.052 0.000 1.404 189 I HN 1.208 nan 8.210 nan 0.000 0.528 190 G N 5.647 114.519 108.800 0.120 0.000 2.343 190 G HA2 -0.107 3.853 3.960 0.000 0.000 0.562 190 G HA3 -0.107 3.853 3.960 0.000 0.000 0.562 190 G C -1.752 173.038 174.900 -0.183 0.000 1.269 190 G CA -0.759 44.280 45.100 -0.103 0.000 1.011 190 G HN 0.661 nan 8.290 nan 0.000 0.498 191 D N -0.782 119.318 120.400 -0.500 0.000 2.350 191 D HA 0.675 5.315 4.640 0.000 0.000 0.245 191 D C -0.711 175.175 176.300 -0.690 0.000 1.036 191 D CA -0.655 53.151 54.000 -0.322 0.000 0.848 191 D CB 1.496 42.219 40.800 -0.128 0.000 1.307 191 D HN 0.262 nan 8.370 nan 0.000 0.469 192 F N 1.589 121.600 119.950 0.101 0.000 2.749 192 F HA 0.311 4.839 4.527 0.000 0.000 0.380 192 F C 1.477 177.337 175.800 0.100 0.000 1.365 192 F CA -0.794 57.269 58.000 0.106 0.000 1.186 192 F CB 1.518 40.637 39.000 0.198 0.000 1.080 192 F HN 0.493 nan 8.300 nan 0.000 0.513 193 G N 0.029 108.918 108.800 0.148 0.000 2.623 193 G HA2 -0.022 3.938 3.960 0.000 0.000 0.214 193 G HA3 -0.022 3.938 3.960 0.000 0.000 0.214 193 G C 1.424 176.374 174.900 0.084 0.000 1.138 193 G CA 0.401 45.571 45.100 0.116 0.000 0.794 193 G HN 0.309 nan 8.290 nan 0.000 0.535 194 K N -0.814 119.621 120.400 0.058 0.000 2.504 194 K HA 0.296 4.616 4.320 0.000 0.000 0.203 194 K C 0.680 177.301 176.600 0.036 0.000 1.350 194 K CA 0.459 56.769 56.287 0.037 0.000 0.953 194 K CB 0.775 33.281 32.500 0.009 0.000 1.243 194 K HN 0.173 nan 8.250 nan 0.000 0.534 195 K N 2.803 123.222 120.400 0.032 0.000 2.292 195 K HA 0.216 4.536 4.320 0.000 0.000 0.257 195 K C -0.531 176.127 176.600 0.097 0.000 0.940 195 K CA -0.830 55.475 56.287 0.031 0.000 0.811 195 K CB 0.774 33.266 32.500 -0.013 0.000 1.120 195 K HN 0.288 nan 8.250 nan 0.000 0.428 196 E N 3.182 123.414 120.200 0.052 0.000 2.409 196 E HA 0.234 4.584 4.350 0.000 0.000 0.257 196 E C -1.860 174.744 176.600 0.006 0.000 1.150 196 E CA -1.429 54.967 56.400 -0.007 0.000 0.942 196 E CB 0.350 30.001 29.700 -0.081 0.000 0.979 196 E HN 0.423 nan 8.360 nan 0.000 0.447 197 P HA -0.032 nan 4.420 nan 0.000 0.275 197 P C -0.265 176.956 177.300 -0.132 0.000 1.227 197 P CA -0.299 62.675 63.100 -0.209 0.000 0.781 197 P CB 1.024 32.205 31.700 -0.866 0.000 0.906 198 S N 1.407 117.096 115.700 -0.019 0.000 2.573 198 S HA -0.058 4.412 4.470 0.000 0.000 0.277 198 S C 1.374 175.940 174.600 -0.056 0.000 1.346 198 S CA -0.123 58.063 58.200 -0.023 0.000 1.034 198 S CB 0.566 63.775 63.200 0.014 0.000 0.879 198 S HN 0.488 nan 8.310 nan 0.000 0.528 199 Q N 2.114 121.887 119.800 -0.046 0.000 2.226 199 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 199 Q C 2.087 178.066 176.000 -0.035 0.000 0.975 199 Q CA 1.892 57.666 55.803 -0.047 0.000 0.866 199 Q CB -0.891 27.826 28.738 -0.036 0.000 0.915 199 Q HN 0.940 nan 8.270 nan 0.000 0.440 200 A N 0.294 123.101 122.820 -0.021 0.000 1.873 200 A HA -0.138 4.182 4.320 0.000 0.000 0.215 200 A C 2.041 179.617 177.584 -0.012 0.000 1.186 200 A CA 1.367 53.396 52.037 -0.013 0.000 0.616 200 A CB -0.846 18.153 19.000 -0.002 0.000 0.823 200 A HN 0.539 nan 8.150 nan 0.000 0.442 201 L N -0.597 120.621 121.223 -0.008 0.000 2.027 201 L HA -0.248 4.092 4.340 0.000 0.000 0.206 201 L C 2.672 179.532 176.870 -0.017 0.000 1.074 201 L CA 1.939 56.778 54.840 -0.002 0.000 0.745 201 L CB -0.473 41.592 42.059 0.011 0.000 0.898 201 L HN 0.485 nan 8.230 nan 0.000 0.433 202 Q N -0.176 119.594 119.800 -0.049 0.000 2.096 202 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 202 Q C 1.784 177.772 176.000 -0.020 0.000 0.982 202 Q CA 1.998 57.778 55.803 -0.039 0.000 0.850 202 Q CB -0.222 28.470 28.738 -0.077 0.000 0.901 202 Q HN 0.579 nan 8.270 nan 0.000 0.422 203 D N 0.341 120.726 120.400 -0.025 0.000 2.117 203 D HA -0.107 4.533 4.640 0.000 0.000 0.198 203 D C 1.773 178.060 176.300 -0.022 0.000 0.982 203 D CA 1.298 55.285 54.000 -0.022 0.000 0.828 203 D CB -0.253 40.534 40.800 -0.022 0.000 0.967 203 D HN 0.271 nan 8.370 nan 0.000 0.464 204 A N 0.691 123.497 122.820 -0.023 0.000 1.902 204 A HA -0.144 4.176 4.320 0.000 0.000 0.217 204 A C 2.111 179.673 177.584 -0.038 0.000 1.181 204 A CA 1.042 53.059 52.037 -0.033 0.000 0.623 204 A CB -0.745 18.235 19.000 -0.034 0.000 0.818 204 A HN 0.247 nan 8.150 nan 0.000 0.443 205 L N 0.009 121.218 121.223 -0.022 0.000 2.017 205 L HA -0.122 4.218 4.340 0.000 0.000 0.208 205 L C 2.618 179.475 176.870 -0.023 0.000 1.073 205 L CA 2.684 57.511 54.840 -0.022 0.000 0.745 205 L CB -0.925 41.142 42.059 0.014 0.000 0.894 205 L HN 0.373 nan 8.230 nan 0.000 0.432 206 S N -0.821 114.870 115.700 -0.015 0.000 2.368 206 S HA -0.283 4.187 4.470 0.000 0.000 0.225 206 S C 2.215 176.805 174.600 -0.016 0.000 1.030 206 S CA 1.764 59.955 58.200 -0.014 0.000 0.999 206 S CB -0.403 62.788 63.200 -0.015 0.000 0.844 206 S HN 0.573 nan 8.310 nan 0.000 0.459 207 K N 0.195 120.582 120.400 -0.022 0.000 2.002 207 K HA -0.133 4.187 4.320 0.000 0.000 0.209 207 K C 2.217 178.807 176.600 -0.016 0.000 1.048 207 K CA 1.709 57.984 56.287 -0.020 0.000 0.930 207 K CB -0.531 31.953 32.500 -0.025 0.000 0.714 207 K HN 0.394 nan 8.250 nan 0.000 0.438 208 L N 1.687 122.885 121.223 -0.043 0.000 2.081 208 L HA -0.173 4.167 4.340 0.000 0.000 0.212 208 L C 1.995 178.898 176.870 0.055 0.000 1.080 208 L CA 1.583 56.386 54.840 -0.061 0.000 0.754 208 L CB -0.209 41.724 42.059 -0.211 0.000 0.893 208 L HN 0.315 nan 8.230 nan 0.000 0.433 209 I N -1.158 119.430 120.570 0.029 0.000 2.193 209 I HA -0.287 3.883 4.170 0.000 0.000 0.240 209 I C 2.371 178.502 176.117 0.024 0.000 1.084 209 I CA 1.445 62.777 61.300 0.053 0.000 1.365 209 I CB -0.281 37.728 38.000 0.016 0.000 1.064 209 I HN 0.192 nan 8.210 nan 0.000 0.410 210 I N 0.390 120.961 120.570 0.001 0.000 2.163 210 I HA -0.346 3.824 4.170 0.000 0.000 0.243 210 I C 2.714 178.814 176.117 -0.028 0.000 1.085 210 I CA 1.339 62.629 61.300 -0.016 0.000 1.347 210 I CB -0.527 37.464 38.000 -0.016 0.000 1.044 210 I HN 0.370 nan 8.210 nan 0.000 0.408 211 C N 0.959 120.252 119.300 -0.011 0.000 2.429 211 C HA -0.074 4.386 4.460 0.000 0.000 0.277 211 C C 3.004 177.933 174.990 -0.101 0.000 1.262 211 C CA 0.997 60.001 59.018 -0.023 0.000 1.733 211 C CB -1.722 26.034 27.740 0.026 0.000 2.010 211 C HN 0.681 nan 8.230 nan 0.000 0.483 212 G N -0.427 108.310 108.800 -0.106 0.000 2.422 212 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 212 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 212 G C 1.584 176.238 174.900 -0.411 0.000 1.146 212 G CA 0.594 45.373 45.100 -0.536 0.000 0.769 212 G HN 0.679 nan 8.290 nan 0.000 0.547 213 Q N 0.079 119.765 119.800 -0.191 0.000 2.079 213 Q HA 0.074 4.414 4.340 0.000 0.000 0.200 213 Q C 3.032 178.953 176.000 -0.132 0.000 0.974 213 Q CA 1.051 56.771 55.803 -0.138 0.000 0.840 213 Q CB -0.246 28.448 28.738 -0.074 0.000 0.898 213 Q HN 0.463 nan 8.270 nan 0.000 0.430 214 A N 1.094 123.844 122.820 -0.116 0.000 1.940 214 A HA -0.110 4.210 4.320 0.000 0.000 0.219 214 A C 2.015 179.530 177.584 -0.115 0.000 1.176 214 A CA 1.649 53.630 52.037 -0.093 0.000 0.631 214 A CB -0.494 18.465 19.000 -0.070 0.000 0.814 214 A HN 0.359 nan 8.150 nan 0.000 0.446 215 A N -1.109 121.606 122.820 -0.176 0.000 2.370 215 A HA 0.399 4.719 4.320 0.000 0.000 0.238 215 A C 0.496 177.954 177.584 -0.209 0.000 1.289 215 A CA 0.578 52.502 52.037 -0.189 0.000 0.885 215 A CB -0.577 18.283 19.000 -0.234 0.000 0.961 215 A HN 0.544 nan 8.150 nan 0.000 0.499 216 E N -0.603 119.487 120.200 -0.183 0.000 2.722 216 E HA -0.234 4.116 4.350 0.000 0.000 0.265 216 E C 0.328 176.816 176.600 -0.186 0.000 1.081 216 E CA 0.794 57.105 56.400 -0.148 0.000 0.781 216 E CB -1.013 28.630 29.700 -0.095 0.000 1.372 216 E HN 0.714 nan 8.360 nan 0.000 0.423 217 E N -0.280 119.714 120.200 -0.343 0.000 2.190 217 E HA 0.108 4.458 4.350 0.000 0.000 0.191 217 E C 0.909 177.390 176.600 -0.198 0.000 0.978 217 E CA 0.640 56.800 56.400 -0.400 0.000 0.839 217 E CB 0.387 29.411 29.700 -1.127 0.000 0.787 217 E HN 0.352 nan 8.360 nan 0.000 0.473 218 L N 1.230 122.331 121.223 -0.203 0.000 2.362 218 L HA 0.225 4.565 4.340 0.000 0.000 0.271 218 L C 0.180 177.022 176.870 -0.047 0.000 1.002 218 L CA -0.830 53.983 54.840 -0.045 0.000 0.818 218 L CB 2.001 44.060 42.059 -0.001 0.000 1.298 218 L HN -0.083 nan 8.230 nan 0.000 0.420 219 S N 0.298 115.990 115.700 -0.013 0.000 2.562 219 S HA -0.021 4.450 4.470 0.000 0.000 0.281 219 S C 1.098 175.682 174.600 -0.027 0.000 1.333 219 S CA -0.165 58.022 58.200 -0.022 0.000 1.052 219 S CB 1.428 64.621 63.200 -0.013 0.000 0.884 219 S HN 0.676 nan 8.310 nan 0.000 0.506 220 S N 2.301 117.982 115.700 -0.031 0.000 2.528 220 S HA 0.024 4.494 4.470 0.000 0.000 0.244 220 S C 1.439 176.024 174.600 -0.025 0.000 0.982 220 S CA 1.028 59.210 58.200 -0.030 0.000 0.953 220 S CB -0.946 62.236 63.200 -0.030 0.000 0.754 220 S HN 1.006 nan 8.310 nan 0.000 0.529 221 G N -0.428 108.359 108.800 -0.022 0.000 3.192 221 G HA2 0.516 4.476 3.960 0.000 0.000 0.239 221 G HA3 0.516 4.476 3.960 0.000 0.000 0.239 221 G C 0.290 175.176 174.900 -0.023 0.000 1.084 221 G CA 0.243 45.331 45.100 -0.021 0.000 0.784 221 G HN 0.621 nan 8.290 nan 0.000 0.540 222 A N 1.086 123.893 122.820 -0.022 0.000 2.600 222 A HA 0.157 4.477 4.320 0.000 0.000 0.253 222 A C 0.637 178.195 177.584 -0.043 0.000 0.997 222 A CA 0.463 52.483 52.037 -0.028 0.000 0.820 222 A CB -0.091 18.902 19.000 -0.012 0.000 0.888 222 A HN 0.443 nan 8.150 nan 0.000 0.508 223 R N 1.203 121.667 120.500 -0.061 0.000 2.404 223 R HA 0.407 4.747 4.340 0.000 0.000 0.291 223 R C -0.473 175.761 176.300 -0.109 0.000 1.025 223 R CA -0.861 55.199 56.100 -0.068 0.000 0.991 223 R CB 1.073 31.340 30.300 -0.055 0.000 1.053 223 R HN 0.647 nan 8.270 nan 0.000 0.479 224 L N 3.582 124.751 121.223 -0.090 0.000 2.281 224 L HA 0.281 4.621 4.340 0.000 0.000 0.285 224 L C -0.500 176.309 176.870 -0.102 0.000 1.074 224 L CA 0.362 55.137 54.840 -0.108 0.000 0.817 224 L CB 0.510 42.521 42.059 -0.079 0.000 1.168 224 L HN 0.469 nan 8.230 nan 0.000 0.434 225 R N 3.479 123.902 120.500 -0.129 0.000 2.599 225 R HA 0.791 5.131 4.340 0.000 0.000 0.295 225 R C -0.711 175.613 176.300 0.041 0.000 0.963 225 R CA -0.724 55.367 56.100 -0.016 0.000 0.883 225 R CB 2.090 32.414 30.300 0.041 0.000 1.171 225 R HN 0.736 nan 8.270 nan 0.000 0.450 226 T N 0.114 114.691 114.554 0.039 0.000 2.686 226 T HA 0.429 4.779 4.350 0.000 0.000 0.308 226 T C -1.551 173.182 174.700 0.055 0.000 1.667 226 T CA -0.453 61.620 62.100 -0.045 0.000 0.987 226 T CB 1.717 70.493 68.868 -0.153 0.000 1.652 226 T HN 0.775 nan 8.240 nan 0.000 0.496 227 T N -0.466 114.051 114.554 -0.061 0.000 2.816 227 T HA 0.629 4.979 4.350 0.000 0.000 0.299 227 T C -2.483 172.087 174.700 -0.217 0.000 1.230 227 T CA -1.300 60.699 62.100 -0.169 0.000 1.007 227 T CB 1.314 70.040 68.868 -0.238 0.000 1.289 227 T HN 0.296 nan 8.240 nan 0.000 0.508 228 P HA -0.008 nan 4.420 nan 0.000 0.215 228 P C 1.641 178.874 177.300 -0.112 0.000 1.153 228 P CA 1.805 64.787 63.100 -0.196 0.000 0.853 228 P CB -0.270 31.269 31.700 -0.268 0.000 0.788 229 A N -1.673 121.054 122.820 -0.155 0.000 2.015 229 A HA -0.157 4.163 4.320 0.000 0.000 0.219 229 A C 2.119 179.619 177.584 -0.141 0.000 1.163 229 A CA 1.571 53.544 52.037 -0.106 0.000 0.646 229 A CB -1.210 17.728 19.000 -0.104 0.000 0.806 229 A HN 0.128 nan 8.150 nan 0.000 0.448 230 M N -0.506 118.917 119.600 -0.295 0.000 2.171 230 M HA -0.064 4.416 4.480 0.000 0.000 0.260 230 M C 2.035 178.182 176.300 -0.255 0.000 1.087 230 M CA 1.782 56.753 55.300 -0.548 0.000 1.154 230 M CB -0.056 31.991 32.600 -0.922 0.000 1.331 230 M HN 0.500 nan 8.290 nan 0.000 0.431 231 S N -0.999 114.588 115.700 -0.189 0.000 2.578 231 S HA 0.498 4.968 4.470 0.000 0.000 0.231 231 S C 0.576 175.257 174.600 0.137 0.000 0.994 231 S CA -0.032 58.110 58.200 -0.098 0.000 0.956 231 S CB 0.286 63.233 63.200 -0.423 0.000 0.870 231 S HN 0.650 nan 8.310 nan 0.000 0.494 232 G N 1.396 110.279 108.800 0.138 0.000 2.788 232 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 232 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 232 G C -0.087 174.947 174.900 0.222 0.000 1.147 232 G CA -0.104 45.124 45.100 0.213 0.000 0.755 232 G HN 0.193 nan 8.290 nan 0.000 0.634 233 Q N 1.315 121.212 119.800 0.162 0.000 2.061 233 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 233 Q C 3.004 179.134 176.000 0.218 0.000 0.984 233 Q CA 3.646 59.547 55.803 0.164 0.000 0.846 233 Q CB -0.498 28.298 28.738 0.097 0.000 0.902 233 Q HN 1.707 nan 8.270 nan 0.000 0.421 234 A N -0.456 122.484 122.820 0.199 0.000 1.883 234 A HA -0.197 4.123 4.320 0.000 0.000 0.217 234 A C 2.005 179.706 177.584 0.195 0.000 1.186 234 A CA 1.609 53.749 52.037 0.172 0.000 0.624 234 A CB -1.054 18.040 19.000 0.158 0.000 0.822 234 A HN 0.530 nan 8.150 nan 0.000 0.444 235 F N -1.269 118.759 119.950 0.130 0.000 2.102 235 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 235 F C 2.180 177.991 175.800 0.019 0.000 1.105 235 F CA 1.306 59.321 58.000 0.024 0.000 1.239 235 F CB -0.907 38.054 39.000 -0.064 0.000 0.991 235 F HN 0.404 nan 8.300 nan 0.000 0.474 236 Y N 1.186 121.632 120.300 0.243 0.000 2.128 236 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 236 Y C 2.315 178.269 175.900 0.090 0.000 1.154 236 Y CA 2.219 60.387 58.100 0.114 0.000 1.149 236 Y CB -0.681 37.806 38.460 0.045 0.000 0.976 236 Y HN 0.032 nan 8.280 nan 0.000 0.505 237 D N -0.106 120.405 120.400 0.186 0.000 2.149 237 D HA -0.260 4.380 4.640 0.000 0.000 0.198 237 D C 2.305 178.590 176.300 -0.026 0.000 0.990 237 D CA 1.669 55.717 54.000 0.080 0.000 0.839 237 D CB -0.468 40.399 40.800 0.112 0.000 0.948 237 D HN 0.478 nan 8.370 nan 0.000 0.460 238 M N 0.020 119.614 119.600 -0.010 0.000 2.086 238 M HA -0.165 4.315 4.480 0.000 0.000 0.261 238 M C 1.533 177.792 176.300 -0.069 0.000 1.067 238 M CA 1.093 56.365 55.300 -0.048 0.000 1.116 238 M CB 0.091 32.637 32.600 -0.089 0.000 1.348 238 M HN -0.029 nan 8.290 nan 0.000 0.407 239 L N 0.037 121.214 121.223 -0.077 0.000 2.131 239 L HA -0.212 4.128 4.340 0.000 0.000 0.210 239 L C 1.896 178.660 176.870 -0.175 0.000 1.092 239 L CA 1.876 56.649 54.840 -0.112 0.000 0.759 239 L CB -1.980 39.996 42.059 -0.138 0.000 0.903 239 L HN 0.361 nan 8.230 nan 0.000 0.435 240 D N -0.507 119.735 120.400 -0.263 0.000 2.144 240 D HA -0.141 4.499 4.640 0.000 0.000 0.200 240 D C 2.404 178.643 176.300 -0.102 0.000 0.978 240 D CA 0.889 54.759 54.000 -0.216 0.000 0.833 240 D CB 0.272 40.935 40.800 -0.228 0.000 0.961 240 D HN 0.147 nan 8.370 nan 0.000 0.470 241 R N -0.791 119.662 120.500 -0.079 0.000 2.062 241 R HA 0.069 4.409 4.340 0.000 0.000 0.226 241 R C 1.598 177.871 176.300 -0.045 0.000 1.125 241 R CA 0.948 57.020 56.100 -0.047 0.000 0.966 241 R CB -0.259 30.020 30.300 -0.036 0.000 0.861 241 R HN 0.251 nan 8.270 nan 0.000 0.433 242 c N 1.289 119.858 118.600 -0.051 0.000 2.559 242 c HA 0.114 4.684 4.570 0.000 0.000 0.300 242 c C 0.018 174.082 174.090 -0.043 0.000 1.288 242 c CA -0.794 55.509 56.329 -0.043 0.000 1.699 242 c CB -1.380 41.105 42.510 -0.043 0.000 1.819 242 c HN 0.481 nan 8.230 nan 0.000 0.600 243 D N 1.021 121.390 120.400 -0.052 0.000 2.802 243 D HA -0.020 4.620 4.640 0.000 0.000 0.229 243 D C 0.631 176.903 176.300 -0.046 0.000 1.203 243 D CA 1.977 55.946 54.000 -0.050 0.000 0.712 243 D CB -0.966 39.812 40.800 -0.036 0.000 0.973 243 D HN 0.830 nan 8.370 nan 0.000 0.407 244 G N -1.021 107.747 108.800 -0.054 0.000 2.337 244 G HA2 -0.096 3.864 3.960 0.000 0.000 0.197 244 G HA3 -0.096 3.864 3.960 0.000 0.000 0.197 244 G C -0.542 174.343 174.900 -0.025 0.000 1.238 244 G CA -0.415 44.661 45.100 -0.039 0.000 1.119 244 G HN 0.414 nan 8.290 nan 0.000 0.514 245 L N 0.677 121.892 121.223 -0.014 0.000 2.349 245 L HA 0.425 4.765 4.340 0.000 0.000 0.275 245 L C 1.296 178.149 176.870 -0.029 0.000 1.115 245 L CA -0.882 53.952 54.840 -0.011 0.000 0.820 245 L CB 0.970 43.029 42.059 -0.001 0.000 1.135 245 L HN 0.765 nan 8.230 nan 0.000 0.445 246 c N 3.000 121.575 118.600 -0.042 0.000 2.801 246 c HA 0.294 4.864 4.570 0.000 0.000 0.376 246 c C 0.812 174.881 174.090 -0.035 0.000 1.323 246 c CA -0.436 55.868 56.329 -0.042 0.000 2.170 246 c CB -0.173 42.306 42.510 -0.052 0.000 2.650 246 c HN 0.807 nan 8.230 nan 0.000 0.736 247 L N 0.000 121.205 121.223 -0.031 0.000 2.949 247 L HA 0.000 4.340 4.340 0.000 0.000 0.249 247 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 247 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 247 L HN 0.000 nan 8.230 nan 0.000 0.502