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 2ogg_1_A DATA FIRST_RESID 95 DATA SEQUENCE TKTTVHKFGL EPPSELIQKQ LRANLDDDIW EVIRSRKIDG EHVILDKDYF DATA SEQUENCE FRKHVPHLTK EICENSIYEY IEGELGLSIS YAQKEIVAEP CTDEDRELLD DATA SEQUENCE LRGYDHXVVV RNYVFLEDTS LFQYTESRHR LDKFRFVDFA RRGK 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.676 174.700 -0.040 0.000 1.109 95 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 95 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 96 K N 2.090 122.460 120.400 -0.050 0.000 2.258 96 K HA 0.550 4.923 4.320 0.089 0.000 0.264 96 K C -0.419 176.166 176.600 -0.025 0.000 1.007 96 K CA -0.129 56.135 56.287 -0.039 0.000 0.941 96 K CB 0.680 33.158 32.500 -0.037 0.000 0.966 96 K HN 0.594 nan 8.250 nan 0.000 0.480 97 T N 2.304 116.844 114.554 -0.022 0.000 2.812 97 T HA 0.265 4.668 4.350 0.089 0.000 0.282 97 T C -1.195 173.482 174.700 -0.039 0.000 0.990 97 T CA -0.566 61.524 62.100 -0.017 0.000 0.960 97 T CB 1.544 70.390 68.868 -0.037 0.000 0.948 97 T HN 0.511 nan 8.240 nan 0.000 0.438 98 T N 2.741 117.275 114.554 -0.034 0.000 2.792 98 T HA 0.439 4.843 4.350 0.089 0.000 0.280 98 T C -0.077 174.459 174.700 -0.272 0.000 0.990 98 T CA -0.529 61.476 62.100 -0.158 0.000 0.960 98 T CB 1.240 70.004 68.868 -0.173 0.000 0.939 98 T HN 0.316 nan 8.240 nan 0.000 0.439 99 V N 5.208 124.951 119.914 -0.285 0.000 2.368 99 V HA 0.179 4.353 4.120 0.089 0.000 0.266 99 V C 0.915 176.839 176.094 -0.284 0.000 1.045 99 V CA -0.280 61.881 62.300 -0.232 0.000 0.899 99 V CB 0.288 31.977 31.823 -0.223 0.000 1.006 99 V HN 0.923 nan 8.190 nan 0.000 0.470 100 H N 3.236 122.293 119.070 -0.023 0.000 2.337 100 H HA 0.262 4.872 4.556 0.089 0.000 0.311 100 H C 0.498 175.839 175.328 0.020 0.000 1.054 100 H CA 0.638 56.679 56.048 -0.011 0.000 1.385 100 H CB 0.690 30.437 29.762 -0.024 0.000 1.437 100 H HN 0.434 nan 8.280 nan 0.000 0.553 101 K N 0.201 120.697 120.400 0.160 0.000 2.267 101 K HA 0.400 4.773 4.320 0.089 0.000 0.246 101 K C -1.494 175.229 176.600 0.205 0.000 0.954 101 K CA -0.720 55.650 56.287 0.139 0.000 0.824 101 K CB 2.718 35.280 32.500 0.103 0.000 1.167 101 K HN -0.042 nan 8.250 nan 0.000 0.431 102 F N -0.187 119.767 119.950 0.006 0.000 2.651 102 F HA 0.508 5.088 4.527 0.088 0.000 0.327 102 F C -1.268 174.569 175.800 0.061 0.000 1.133 102 F CA -0.099 57.907 58.000 0.010 0.000 1.076 102 F CB 1.762 40.755 39.000 -0.011 0.000 1.315 102 F HN 0.639 nan 8.300 nan 0.000 0.499 103 G N 3.973 112.588 108.800 -0.309 0.000 2.489 103 G HA2 0.525 4.538 3.960 0.089 0.000 0.291 103 G HA3 0.525 4.538 3.960 0.089 0.000 0.291 103 G C -2.967 171.823 174.900 -0.183 0.000 1.487 103 G CA -0.850 44.093 45.100 -0.261 0.000 0.795 103 G HN 1.019 nan 8.290 nan 0.000 0.513 104 L N 0.482 121.542 121.223 -0.272 0.000 2.372 104 L HA 0.833 5.226 4.340 0.089 0.000 0.273 104 L C -0.260 176.418 176.870 -0.319 0.000 0.989 104 L CA -0.327 54.233 54.840 -0.467 0.000 0.841 104 L CB 1.166 42.683 42.059 -0.904 0.000 1.225 104 L HN 0.715 nan 8.230 nan 0.000 0.414 105 E N 4.379 124.426 120.200 -0.255 0.000 2.449 105 E HA 0.532 4.936 4.350 0.089 0.000 0.278 105 E C -2.719 173.779 176.600 -0.169 0.000 0.992 105 E CA -2.142 54.152 56.400 -0.177 0.000 0.807 105 E CB 1.994 31.626 29.700 -0.115 0.000 1.350 105 E HN 0.337 nan 8.360 nan 0.000 0.462 106 P HA 0.085 nan 4.420 nan 0.000 0.269 106 P C -2.503 174.729 177.300 -0.112 0.000 1.215 106 P CA -0.902 62.128 63.100 -0.117 0.000 0.780 106 P CB -0.288 31.360 31.700 -0.086 0.000 0.898 107 P HA 0.035 nan 4.420 nan 0.000 0.275 107 P C -0.071 177.165 177.300 -0.108 0.000 1.227 107 P CA -0.012 63.008 63.100 -0.134 0.000 0.781 107 P CB 0.424 32.017 31.700 -0.177 0.000 0.906 108 S N 1.510 117.144 115.700 -0.109 0.000 2.606 108 S HA 0.061 4.584 4.470 0.089 0.000 0.257 108 S C 1.178 175.714 174.600 -0.107 0.000 1.327 108 S CA -0.305 57.839 58.200 -0.093 0.000 0.984 108 S CB 0.245 63.394 63.200 -0.086 0.000 0.941 108 S HN 0.476 nan 8.310 nan 0.000 0.576 109 E N -0.394 119.755 120.200 -0.086 0.000 2.204 109 E HA -0.081 4.323 4.350 0.089 0.000 0.194 109 E C 1.785 178.321 176.600 -0.107 0.000 0.989 109 E CA 0.713 57.063 56.400 -0.083 0.000 0.824 109 E CB -0.301 29.363 29.700 -0.059 0.000 0.756 109 E HN 0.583 nan 8.360 nan 0.000 0.477 110 L N 0.933 122.082 121.223 -0.125 0.000 2.093 110 L HA -0.135 4.258 4.340 0.089 0.000 0.208 110 L C 1.899 178.622 176.870 -0.245 0.000 1.085 110 L CA 1.408 56.153 54.840 -0.159 0.000 0.755 110 L CB -0.057 41.916 42.059 -0.143 0.000 0.904 110 L HN 0.060 nan 8.230 nan 0.000 0.435 111 I N -0.613 119.783 120.570 -0.289 0.000 2.617 111 I HA -0.166 4.057 4.170 0.089 0.000 0.256 111 I C 2.455 178.415 176.117 -0.261 0.000 1.167 111 I CA 0.893 61.967 61.300 -0.377 0.000 1.469 111 I CB -1.282 36.440 38.000 -0.464 0.000 1.098 111 I HN 0.438 nan 8.210 nan 0.000 0.436 112 Q N 0.787 120.478 119.800 -0.183 0.000 2.077 112 Q HA -0.287 4.106 4.340 0.089 0.000 0.206 112 Q C 2.224 178.164 176.000 -0.099 0.000 0.989 112 Q CA 2.367 58.099 55.803 -0.118 0.000 0.853 112 Q CB -0.173 28.516 28.738 -0.082 0.000 0.907 112 Q HN 0.419 nan 8.270 nan 0.000 0.418 113 K N 0.048 120.377 120.400 -0.117 0.000 2.031 113 K HA -0.158 4.215 4.320 0.089 0.000 0.205 113 K C 2.130 178.656 176.600 -0.123 0.000 1.049 113 K CA 1.150 57.379 56.287 -0.098 0.000 0.939 113 K CB 0.144 32.590 32.500 -0.090 0.000 0.717 113 K HN 0.023 nan 8.250 nan 0.000 0.438 114 Q N -0.016 119.641 119.800 -0.239 0.000 2.119 114 Q HA -0.088 4.305 4.340 0.089 0.000 0.201 114 Q C 1.506 177.397 176.000 -0.181 0.000 0.972 114 Q CA 0.969 56.559 55.803 -0.355 0.000 0.847 114 Q CB 0.053 28.190 28.738 -1.001 0.000 0.903 114 Q HN 0.278 nan 8.270 nan 0.000 0.433 115 L N 0.004 121.135 121.223 -0.153 0.000 2.728 115 L HA 0.243 4.636 4.340 0.089 0.000 0.238 115 L C -0.126 176.817 176.870 0.120 0.000 1.143 115 L CA 0.194 55.034 54.840 -0.001 0.000 0.937 115 L CB 0.076 42.068 42.059 -0.111 0.000 1.225 115 L HN 0.039 nan 8.230 nan 0.000 0.507 116 R N 0.032 120.572 120.500 0.067 0.000 3.301 116 R HA -0.207 4.187 4.340 0.089 0.000 0.249 116 R C 0.151 176.574 176.300 0.205 0.000 0.964 116 R CA 0.611 56.778 56.100 0.112 0.000 0.653 116 R CB -1.784 28.592 30.300 0.128 0.000 1.043 116 R HN 0.433 nan 8.270 nan 0.000 0.454 117 A N 0.591 123.482 122.820 0.119 0.000 2.306 117 A HA 0.597 4.971 4.320 0.089 0.000 0.330 117 A C 0.164 177.784 177.584 0.059 0.000 1.146 117 A CA -0.846 51.270 52.037 0.131 0.000 0.827 117 A CB 0.743 19.631 19.000 -0.187 0.000 1.178 117 A HN 0.292 nan 8.150 nan 0.000 0.490 118 N N 0.315 119.068 118.700 0.089 0.000 2.413 118 N HA 0.187 4.980 4.740 0.089 0.000 0.266 118 N C 1.425 176.934 175.510 -0.001 0.000 1.238 118 N CA -0.405 52.669 53.050 0.040 0.000 0.972 118 N CB 0.754 39.274 38.487 0.055 0.000 1.210 118 N HN 0.719 nan 8.380 nan 0.000 0.547 119 L N 0.141 121.358 121.223 -0.009 0.000 2.051 119 L HA -0.184 4.209 4.340 0.089 0.000 0.214 119 L C 0.562 177.417 176.870 -0.026 0.000 1.076 119 L CA 1.888 56.714 54.840 -0.024 0.000 0.758 119 L CB -0.217 41.819 42.059 -0.040 0.000 0.890 119 L HN 0.538 nan 8.230 nan 0.000 0.433 120 D N -1.079 119.317 120.400 -0.007 0.000 2.722 120 D HA 0.141 4.835 4.640 0.089 0.000 0.239 120 D C -0.635 175.669 176.300 0.006 0.000 1.249 120 D CA -0.278 53.716 54.000 -0.010 0.000 0.830 120 D CB -0.084 40.714 40.800 -0.003 0.000 1.025 120 D HN 0.345 nan 8.370 nan 0.000 0.486 121 D N 1.058 121.462 120.400 0.006 0.000 2.278 121 D HA 0.219 4.913 4.640 0.089 0.000 0.245 121 D C -0.527 175.736 176.300 -0.063 0.000 1.052 121 D CA -0.308 53.717 54.000 0.042 0.000 0.834 121 D CB 1.999 42.879 40.800 0.133 0.000 1.194 121 D HN -0.077 nan 8.370 nan 0.000 0.481 122 D N 1.890 122.244 120.400 -0.077 0.000 2.295 122 D HA 0.276 4.969 4.640 0.089 0.000 0.248 122 D C 0.062 176.199 176.300 -0.272 0.000 1.154 122 D CA -0.175 53.705 54.000 -0.200 0.000 0.857 122 D CB 1.200 41.855 40.800 -0.243 0.000 1.117 122 D HN 0.173 nan 8.370 nan 0.000 0.468 123 I N 2.293 122.667 120.570 -0.328 0.000 2.433 123 I HA 0.279 4.503 4.170 0.089 0.000 0.292 123 I C -0.224 175.702 176.117 -0.319 0.000 1.001 123 I CA -0.875 60.227 61.300 -0.331 0.000 1.119 123 I CB 1.087 38.914 38.000 -0.288 0.000 1.289 123 I HN 0.239 nan 8.210 nan 0.000 0.438 124 W N 4.532 125.573 121.300 -0.431 0.000 2.316 124 W HA 0.364 5.077 4.660 0.089 0.000 0.311 124 W C 0.606 176.826 176.519 -0.497 0.000 1.217 124 W CA -0.352 56.673 57.345 -0.533 0.000 1.199 124 W CB 0.844 29.763 29.460 -0.901 0.000 1.202 124 W HN 0.450 nan 8.180 nan 0.000 0.528 125 E N 2.738 122.896 120.200 -0.070 0.000 2.176 125 E HA 0.525 4.929 4.350 0.089 0.000 0.267 125 E C -1.678 174.843 176.600 -0.132 0.000 0.893 125 E CA -0.611 55.642 56.400 -0.245 0.000 0.761 125 E CB 1.428 31.085 29.700 -0.071 0.000 1.133 125 E HN 0.259 nan 8.360 nan 0.000 0.409 126 V N 6.217 125.999 119.914 -0.221 0.000 2.483 126 V HA 0.430 4.603 4.120 0.089 0.000 0.297 126 V C -0.267 175.768 176.094 -0.098 0.000 1.027 126 V CA -0.650 61.645 62.300 -0.007 0.000 0.855 126 V CB 1.392 33.255 31.823 0.067 0.000 0.995 126 V HN 0.714 nan 8.190 nan 0.000 0.424 127 I N 5.355 125.920 120.570 -0.010 0.000 2.389 127 I HA 0.603 4.827 4.170 0.089 0.000 0.288 127 I C 0.030 176.196 176.117 0.081 0.000 0.999 127 I CA -0.409 60.899 61.300 0.014 0.000 1.129 127 I CB 1.592 39.617 38.000 0.040 0.000 1.288 127 I HN 0.534 nan 8.210 nan 0.000 0.444 128 R N 3.480 124.023 120.500 0.071 0.000 2.854 128 R HA 0.679 5.072 4.340 0.089 0.000 0.271 128 R C -0.853 175.541 176.300 0.156 0.000 0.994 128 R CA -0.780 55.386 56.100 0.110 0.000 0.945 128 R CB 2.514 32.822 30.300 0.012 0.000 1.194 128 R HN 0.703 nan 8.270 nan 0.000 0.476 129 S N 0.969 116.808 115.700 0.231 0.000 2.566 129 S HA 0.607 5.130 4.470 0.089 0.000 0.298 129 S C -0.657 174.044 174.600 0.169 0.000 1.083 129 S CA -1.117 57.201 58.200 0.196 0.000 0.978 129 S CB 1.913 65.285 63.200 0.286 0.000 1.073 129 S HN 0.396 nan 8.310 nan 0.000 0.491 130 R N 1.548 122.116 120.500 0.112 0.000 2.445 130 R HA 0.454 4.847 4.340 0.089 0.000 0.308 130 R C -0.807 175.502 176.300 0.014 0.000 0.961 130 R CA -0.612 55.517 56.100 0.050 0.000 0.862 130 R CB 1.497 31.797 30.300 0.001 0.000 1.144 130 R HN 0.808 nan 8.270 nan 0.000 0.447 131 K N 4.118 124.467 120.400 -0.085 0.000 2.347 131 K HA 0.342 4.716 4.320 0.089 0.000 0.262 131 K C -0.567 175.946 176.600 -0.146 0.000 1.052 131 K CA -0.352 55.773 56.287 -0.269 0.000 0.946 131 K CB 0.484 32.679 32.500 -0.507 0.000 1.220 131 K HN 0.553 nan 8.250 nan 0.000 0.450 132 I N 4.321 124.830 120.570 -0.101 0.000 2.282 132 I HA 0.069 4.292 4.170 0.089 0.000 0.290 132 I C -0.383 175.699 176.117 -0.058 0.000 1.090 132 I CA -0.833 60.432 61.300 -0.058 0.000 1.231 132 I CB 0.681 38.665 38.000 -0.027 0.000 1.434 132 I HN 0.556 nan 8.210 nan 0.000 0.487 133 D N 4.886 125.249 120.400 -0.062 0.000 2.648 133 D HA 0.007 4.701 4.640 0.089 0.000 0.229 133 D C 0.961 177.238 176.300 -0.037 0.000 1.119 133 D CA 0.780 54.744 54.000 -0.060 0.000 0.850 133 D CB 0.781 41.553 40.800 -0.048 0.000 1.169 133 D HN 0.714 nan 8.370 nan 0.000 0.489 134 G N 2.298 111.077 108.800 -0.036 0.000 4.486 134 G HA2 0.206 4.220 3.960 0.089 0.000 0.306 134 G HA3 0.206 4.220 3.960 0.089 0.000 0.306 134 G C -0.104 174.746 174.900 -0.083 0.000 1.331 134 G CA -0.402 44.662 45.100 -0.059 0.000 1.113 134 G HN 0.349 nan 8.290 nan 0.000 0.594 135 E N 0.378 120.516 120.200 -0.103 0.000 2.288 135 E HA 0.268 4.671 4.350 0.089 0.000 0.268 135 E C -0.929 175.577 176.600 -0.158 0.000 0.885 135 E CA -0.916 55.436 56.400 -0.079 0.000 0.767 135 E CB 1.791 31.493 29.700 0.003 0.000 1.220 135 E HN 0.245 nan 8.360 nan 0.000 0.427 136 H N 1.763 120.846 119.070 0.021 0.000 2.723 136 H HA 0.108 4.717 4.556 0.089 0.000 0.294 136 H C 0.683 176.013 175.328 0.003 0.000 1.079 136 H CA 0.065 56.123 56.048 0.017 0.000 1.411 136 H CB 0.974 30.752 29.762 0.026 0.000 1.439 136 H HN 0.379 nan 8.280 nan 0.000 0.474 137 V N 1.433 121.391 119.914 0.072 0.000 3.426 137 V HA 0.335 4.509 4.120 0.089 0.000 0.271 137 V C 0.500 176.589 176.094 -0.009 0.000 1.530 137 V CA 0.067 62.384 62.300 0.028 0.000 1.021 137 V CB 0.360 32.193 31.823 0.017 0.000 0.824 137 V HN 0.272 nan 8.190 nan 0.000 0.432 138 I N 1.523 122.072 120.570 -0.033 0.000 2.509 138 I HA 0.617 4.841 4.170 0.089 0.000 0.293 138 I C -1.155 174.905 176.117 -0.095 0.000 1.020 138 I CA -0.845 60.367 61.300 -0.147 0.000 1.088 138 I CB 2.379 40.233 38.000 -0.245 0.000 1.267 138 I HN 0.091 nan 8.210 nan 0.000 0.430 139 L N 5.624 126.773 121.223 -0.124 0.000 2.319 139 L HA 0.527 4.920 4.340 0.089 0.000 0.281 139 L C -1.279 175.544 176.870 -0.079 0.000 1.005 139 L CA -0.058 54.740 54.840 -0.070 0.000 0.828 139 L CB 0.997 43.021 42.059 -0.060 0.000 1.227 139 L HN 0.420 nan 8.230 nan 0.000 0.415 140 D N 5.158 125.528 120.400 -0.051 0.000 2.349 140 D HA 0.318 5.011 4.640 0.089 0.000 0.232 140 D C -0.676 175.597 176.300 -0.044 0.000 1.071 140 D CA -0.189 53.777 54.000 -0.056 0.000 0.832 140 D CB 1.439 42.210 40.800 -0.047 0.000 1.086 140 D HN 0.424 nan 8.370 nan 0.000 0.504 141 K N 2.276 122.646 120.400 -0.051 0.000 2.367 141 K HA 0.328 4.701 4.320 0.089 0.000 0.263 141 K C -0.542 175.968 176.600 -0.149 0.000 1.000 141 K CA -0.665 55.581 56.287 -0.069 0.000 0.891 141 K CB 2.051 34.617 32.500 0.110 0.000 1.117 141 K HN 0.252 nan 8.250 nan 0.000 0.443 142 D N 1.735 121.981 120.400 -0.257 0.000 2.198 142 D HA 0.333 5.027 4.640 0.089 0.000 0.247 142 D C -0.929 175.104 176.300 -0.446 0.000 1.010 142 D CA -0.303 53.602 54.000 -0.158 0.000 0.880 142 D CB 1.459 42.301 40.800 0.071 0.000 1.209 142 D HN 0.335 nan 8.370 nan 0.000 0.451 143 Y N 1.137 121.511 120.300 0.123 0.000 2.362 143 Y HA 0.337 4.939 4.550 0.087 0.000 0.326 143 Y C -0.463 175.473 175.900 0.060 0.000 1.083 143 Y CA -1.067 57.043 58.100 0.017 0.000 1.073 143 Y CB 1.242 39.742 38.460 0.067 0.000 1.211 143 Y HN 0.235 nan 8.280 nan 0.000 0.433 144 F N -0.599 119.398 119.950 0.078 0.000 2.668 144 F HA 0.723 5.304 4.527 0.091 0.000 0.309 144 F C -1.594 174.302 175.800 0.161 0.000 1.117 144 F CA -2.303 55.671 58.000 -0.044 0.000 0.951 144 F CB 0.943 39.777 39.000 -0.276 0.000 1.323 144 F HN 0.176 nan 8.300 nan 0.000 0.451 145 F N 2.086 122.214 119.950 0.298 0.000 2.456 145 F HA 0.368 4.948 4.527 0.087 0.000 0.358 145 F C 1.920 177.973 175.800 0.422 0.000 1.095 145 F CA -0.394 57.780 58.000 0.289 0.000 1.216 145 F CB 1.144 40.349 39.000 0.342 0.000 1.125 145 F HN 0.712 nan 8.300 nan 0.000 0.549 146 R N 3.448 124.123 120.500 0.292 0.000 2.148 146 R HA -0.162 4.232 4.340 0.089 0.000 0.227 146 R C 2.043 178.500 176.300 0.260 0.000 1.103 146 R CA 1.612 57.841 56.100 0.216 0.000 0.983 146 R CB -0.173 29.940 30.300 -0.312 0.000 0.874 146 R HN 0.763 nan 8.270 nan 0.000 0.451 147 K N -0.348 120.168 120.400 0.193 0.000 2.209 147 K HA -0.193 4.181 4.320 0.089 0.000 0.204 147 K C 0.850 177.368 176.600 -0.137 0.000 1.048 147 K CA 1.847 58.122 56.287 -0.020 0.000 0.940 147 K CB -0.106 32.321 32.500 -0.122 0.000 0.729 147 K HN 0.433 nan 8.250 nan 0.000 0.451 148 H N -1.244 118.006 119.070 0.301 0.000 2.582 148 H HA 0.173 4.784 4.556 0.092 0.000 0.269 148 H C -0.388 175.088 175.328 0.248 0.000 0.962 148 H CA 0.273 56.453 56.048 0.219 0.000 1.230 148 H CB 1.150 31.013 29.762 0.168 0.000 1.445 148 H HN -0.089 nan 8.280 nan 0.000 0.528 149 V N 3.006 123.241 119.914 0.534 0.000 2.383 149 V HA 0.119 4.292 4.120 0.089 0.000 0.261 149 V C -1.879 174.572 176.094 0.595 0.000 0.987 149 V CA -0.868 61.746 62.300 0.524 0.000 0.853 149 V CB 1.633 33.869 31.823 0.688 0.000 1.095 149 V HN 0.180 nan 8.190 nan 0.000 0.461 150 P HA -0.036 nan 4.420 nan 0.000 0.226 150 P C 0.214 177.740 177.300 0.376 0.000 1.153 150 P CA 1.105 64.314 63.100 0.181 0.000 0.777 150 P CB 0.203 31.753 31.700 -0.249 0.000 0.794 151 H N -1.145 118.219 119.070 0.490 0.000 2.589 151 H HA 0.600 5.210 4.556 0.089 0.000 0.351 151 H C -0.785 174.650 175.328 0.179 0.000 1.074 151 H CA -0.971 55.296 56.048 0.365 0.000 1.203 151 H CB 1.965 31.892 29.762 0.274 0.000 1.558 151 H HN -0.141 nan 8.280 nan 0.000 0.522 152 L N 1.958 123.231 121.223 0.083 0.000 2.622 152 L HA 0.545 4.939 4.340 0.089 0.000 0.258 152 L C -1.011 175.808 176.870 -0.085 0.000 0.996 152 L CA -0.300 54.363 54.840 -0.295 0.000 0.858 152 L CB 2.535 44.041 42.059 -0.920 0.000 1.449 152 L HN 0.861 nan 8.230 nan 0.000 0.411 153 T N -1.273 113.195 114.554 -0.143 0.000 2.896 153 T HA 0.344 4.747 4.350 0.089 0.000 0.297 153 T C 0.513 174.981 174.700 -0.387 0.000 1.108 153 T CA -0.195 61.869 62.100 -0.060 0.000 1.004 153 T CB 1.632 70.440 68.868 -0.101 0.000 1.159 153 T HN 0.797 nan 8.240 nan 0.000 0.499 154 K N 0.317 120.459 120.400 -0.431 0.000 2.211 154 K HA -0.166 4.207 4.320 0.089 0.000 0.204 154 K C 1.827 178.186 176.600 -0.401 0.000 1.047 154 K CA 1.904 57.806 56.287 -0.641 0.000 0.935 154 K CB -0.066 32.222 32.500 -0.353 0.000 0.728 154 K HN 0.776 nan 8.250 nan 0.000 0.452 155 E N 0.286 120.325 120.200 -0.268 0.000 2.158 155 E HA -0.090 4.313 4.350 0.089 0.000 0.191 155 E C 1.802 178.274 176.600 -0.213 0.000 0.982 155 E CA 0.645 56.927 56.400 -0.197 0.000 0.823 155 E CB 0.049 29.668 29.700 -0.135 0.000 0.766 155 E HN 0.375 nan 8.360 nan 0.000 0.468 156 I N 0.374 120.776 120.570 -0.279 0.000 2.394 156 I HA -0.275 3.949 4.170 0.089 0.000 0.251 156 I C 2.026 177.993 176.117 -0.250 0.000 1.136 156 I CA 0.420 61.542 61.300 -0.296 0.000 1.425 156 I CB -0.031 37.662 38.000 -0.512 0.000 1.079 156 I HN 0.340 nan 8.210 nan 0.000 0.425 157 C N 0.420 119.532 119.300 -0.313 0.000 2.464 157 C HA -0.054 4.460 4.460 0.089 0.000 0.278 157 C C 2.342 177.219 174.990 -0.189 0.000 1.375 157 C CA 0.321 59.182 59.018 -0.261 0.000 1.761 157 C CB -1.049 26.449 27.740 -0.404 0.000 1.944 157 C HN 0.475 nan 8.230 nan 0.000 0.509 158 E N 0.898 120.982 120.200 -0.193 0.000 2.482 158 E HA -0.023 4.381 4.350 0.089 0.000 0.196 158 E C 1.107 177.650 176.600 -0.094 0.000 1.047 158 E CA 0.381 56.700 56.400 -0.136 0.000 0.869 158 E CB 0.093 29.711 29.700 -0.136 0.000 0.836 158 E HN 0.687 nan 8.360 nan 0.000 0.520 159 N N 0.101 118.745 118.700 -0.093 0.000 1.968 159 N HA 0.062 4.855 4.740 0.089 0.000 0.151 159 N C -0.005 175.489 175.510 -0.027 0.000 1.344 159 N CA -0.008 53.010 53.050 -0.054 0.000 1.057 159 N CB 0.251 38.707 38.487 -0.051 0.000 1.232 159 N HN -0.126 nan 8.380 nan 0.000 0.355 160 S N 0.225 115.924 115.700 -0.002 0.000 2.605 160 S HA 0.450 4.973 4.470 0.089 0.000 0.308 160 S C 0.954 175.591 174.600 0.062 0.000 1.113 160 S CA -0.628 57.599 58.200 0.046 0.000 1.049 160 S CB 0.432 63.691 63.200 0.098 0.000 1.001 160 S HN 0.319 nan 8.310 nan 0.000 0.480 161 I N 3.993 124.598 120.570 0.057 0.000 2.500 161 I HA -0.060 4.164 4.170 0.089 0.000 0.252 161 I C 1.987 178.163 176.117 0.098 0.000 1.142 161 I CA 0.914 62.249 61.300 0.059 0.000 1.451 161 I CB -0.351 37.668 38.000 0.031 0.000 1.093 161 I HN 0.840 nan 8.210 nan 0.000 0.430 162 Y N 2.302 122.603 120.300 0.001 0.000 2.114 162 Y HA -0.270 4.331 4.550 0.085 0.000 0.284 162 Y C 2.428 178.337 175.900 0.015 0.000 1.143 162 Y CA 1.823 59.924 58.100 0.002 0.000 1.135 162 Y CB -0.241 38.223 38.460 0.007 0.000 0.980 162 Y HN 0.112 nan 8.280 nan 0.000 0.499 163 E N -1.029 119.215 120.200 0.074 0.000 2.118 163 E HA -0.277 4.126 4.350 0.089 0.000 0.195 163 E C 1.909 178.475 176.600 -0.055 0.000 0.992 163 E CA 1.450 57.826 56.400 -0.040 0.000 0.804 163 E CB -0.473 29.282 29.700 0.091 0.000 0.741 163 E HN 0.651 nan 8.360 nan 0.000 0.458 164 Y N 1.283 121.520 120.300 -0.105 0.000 2.163 164 Y HA -0.189 4.414 4.550 0.089 0.000 0.288 164 Y C 1.952 177.775 175.900 -0.129 0.000 1.136 164 Y CA 1.393 59.434 58.100 -0.098 0.000 1.147 164 Y CB -0.150 38.261 38.460 -0.082 0.000 0.987 164 Y HN -0.058 nan 8.280 nan 0.000 0.509 165 I N 0.053 120.516 120.570 -0.177 0.000 2.179 165 I HA -0.275 3.949 4.170 0.089 0.000 0.242 165 I C 2.249 178.181 176.117 -0.308 0.000 1.088 165 I CA 1.518 62.658 61.300 -0.266 0.000 1.357 165 I CB -0.459 37.444 38.000 -0.162 0.000 1.051 165 I HN 0.260 nan 8.210 nan 0.000 0.409 166 E N 0.906 120.884 120.200 -0.370 0.000 2.160 166 E HA -0.175 4.229 4.350 0.089 0.000 0.195 166 E C 2.216 178.656 176.600 -0.266 0.000 0.991 166 E CA 1.401 57.588 56.400 -0.355 0.000 0.810 166 E CB -0.458 28.933 29.700 -0.514 0.000 0.742 166 E HN 0.585 nan 8.360 nan 0.000 0.466 167 G N 1.209 109.845 108.800 -0.273 0.000 2.408 167 G HA2 -0.217 3.796 3.960 0.089 0.000 0.217 167 G HA3 -0.217 3.796 3.960 0.089 0.000 0.217 167 G C 1.494 176.250 174.900 -0.240 0.000 1.150 167 G CA 0.389 45.356 45.100 -0.221 0.000 0.776 167 G HN 0.139 nan 8.290 nan 0.000 0.542 168 E N -0.215 119.782 120.200 -0.338 0.000 2.102 168 E HA 0.051 4.455 4.350 0.089 0.000 0.190 168 E C 1.240 177.717 176.600 -0.206 0.000 0.971 168 E CA 0.668 56.894 56.400 -0.290 0.000 0.821 168 E CB 0.121 29.587 29.700 -0.388 0.000 0.777 168 E HN 0.534 nan 8.360 nan 0.000 0.460 169 L N -3.533 117.554 121.223 -0.227 0.000 3.313 169 L HA 0.550 4.944 4.340 0.089 0.000 0.339 169 L C 1.058 177.805 176.870 -0.206 0.000 1.309 169 L CA -0.096 54.617 54.840 -0.210 0.000 0.867 169 L CB 0.246 42.154 42.059 -0.253 0.000 1.316 169 L HN -0.076 nan 8.230 nan 0.000 0.604 170 G N 0.163 108.856 108.800 -0.178 0.000 2.470 170 G HA2 -0.148 3.866 3.960 0.089 0.000 0.220 170 G HA3 -0.148 3.866 3.960 0.089 0.000 0.220 170 G C 1.101 175.941 174.900 -0.098 0.000 1.121 170 G CA 0.739 45.750 45.100 -0.147 0.000 0.766 170 G HN 0.334 nan 8.290 nan 0.000 0.553 171 L N 0.624 121.791 121.223 -0.093 0.000 2.492 171 L HA 0.260 4.653 4.340 0.089 0.000 0.223 171 L C 2.362 179.195 176.870 -0.062 0.000 1.132 171 L CA 1.029 55.832 54.840 -0.061 0.000 0.850 171 L CB 0.168 42.194 42.059 -0.055 0.000 0.966 171 L HN 0.099 nan 8.230 nan 0.000 0.454 172 S N -1.159 114.481 115.700 -0.101 0.000 2.517 172 S HA 0.288 4.811 4.470 0.089 0.000 0.214 172 S C 0.893 175.427 174.600 -0.110 0.000 0.991 172 S CA -0.287 57.844 58.200 -0.114 0.000 0.906 172 S CB 0.181 63.272 63.200 -0.181 0.000 0.789 172 S HN 0.165 nan 8.310 nan 0.000 0.513 173 I N 1.668 122.179 120.570 -0.099 0.000 2.471 173 I HA 0.136 4.360 4.170 0.089 0.000 0.286 173 I C 1.243 177.388 176.117 0.048 0.000 1.079 173 I CA -0.104 61.172 61.300 -0.039 0.000 1.398 173 I CB 1.401 39.389 38.000 -0.021 0.000 1.403 173 I HN 0.146 nan 8.210 nan 0.000 0.530 174 S N 6.050 121.813 115.700 0.106 0.000 2.541 174 S HA 0.149 4.673 4.470 0.089 0.000 0.219 174 S C -0.203 174.589 174.600 0.319 0.000 1.025 174 S CA 0.245 58.567 58.200 0.204 0.000 0.917 174 S CB 0.327 63.698 63.200 0.285 0.000 0.859 174 S HN 0.580 nan 8.310 nan 0.000 0.584 175 Y N -0.553 119.845 120.300 0.162 0.000 2.588 175 Y HA 0.861 5.461 4.550 0.083 0.000 0.343 175 Y C -0.756 175.325 175.900 0.303 0.000 1.065 175 Y CA -1.483 56.720 58.100 0.172 0.000 1.038 175 Y CB 0.923 39.435 38.460 0.086 0.000 1.297 175 Y HN 0.192 nan 8.280 nan 0.000 0.467 176 A N 1.946 124.997 122.820 0.386 0.000 2.380 176 A HA 0.719 5.093 4.320 0.089 0.000 0.315 176 A C -1.431 176.411 177.584 0.430 0.000 1.101 176 A CA -0.898 51.358 52.037 0.365 0.000 0.771 176 A CB 1.997 21.166 19.000 0.282 0.000 1.287 176 A HN 0.864 nan 8.150 nan 0.000 0.436 177 Q N 1.013 121.098 119.800 0.475 0.000 2.340 177 Q HA 0.552 4.946 4.340 0.089 0.000 0.268 177 Q C -1.230 175.019 176.000 0.416 0.000 1.031 177 Q CA -0.516 55.544 55.803 0.429 0.000 0.804 177 Q CB 1.431 30.443 28.738 0.456 0.000 1.286 177 Q HN 0.646 nan 8.270 nan 0.000 0.448 178 K N 2.513 123.094 120.400 0.300 0.000 2.221 178 K HA 0.326 4.699 4.320 0.089 0.000 0.258 178 K C -1.415 175.297 176.600 0.187 0.000 0.944 178 K CA -0.446 55.983 56.287 0.237 0.000 0.823 178 K CB 1.585 34.197 32.500 0.187 0.000 1.113 178 K HN 0.607 nan 8.250 nan 0.000 0.431 179 E N 5.176 125.483 120.200 0.179 0.000 2.260 179 E HA 0.266 4.670 4.350 0.089 0.000 0.266 179 E C -1.351 175.274 176.600 0.042 0.000 0.887 179 E CA -0.576 55.895 56.400 0.118 0.000 0.777 179 E CB 1.060 30.875 29.700 0.191 0.000 1.205 179 E HN 0.523 nan 8.360 nan 0.000 0.414 180 I N 5.590 126.131 120.570 -0.048 0.000 2.355 180 I HA 0.343 4.566 4.170 0.089 0.000 0.288 180 I C 0.039 176.084 176.117 -0.121 0.000 0.999 180 I CA -0.813 60.411 61.300 -0.126 0.000 1.163 180 I CB 1.362 39.217 38.000 -0.242 0.000 1.316 180 I HN 0.321 nan 8.210 nan 0.000 0.454 181 V N 2.796 122.644 119.914 -0.109 0.000 3.156 181 V HA 0.975 5.148 4.120 0.089 0.000 0.311 181 V C -0.480 175.545 176.094 -0.115 0.000 1.208 181 V CA -0.861 61.385 62.300 -0.089 0.000 1.063 181 V CB 1.826 33.632 31.823 -0.028 0.000 1.098 181 V HN 0.686 nan 8.190 nan 0.000 0.452 182 A N 0.478 123.252 122.820 -0.077 0.000 2.330 182 A HA 0.889 5.262 4.320 0.089 0.000 0.327 182 A C -0.428 177.174 177.584 0.030 0.000 1.155 182 A CA -0.603 51.405 52.037 -0.050 0.000 0.803 182 A CB 0.961 19.919 19.000 -0.071 0.000 1.208 182 A HN 0.942 nan 8.150 nan 0.000 0.477 183 E N 1.794 122.039 120.200 0.075 0.000 2.343 183 E HA 0.443 4.846 4.350 0.089 0.000 0.270 183 E C -2.780 173.898 176.600 0.131 0.000 0.895 183 E CA -2.034 54.426 56.400 0.100 0.000 0.767 183 E CB 1.929 31.656 29.700 0.046 0.000 1.248 183 E HN 0.397 nan 8.360 nan 0.000 0.440 184 P HA -0.015 nan 4.420 nan 0.000 0.267 184 P C -0.507 176.737 177.300 -0.094 0.000 1.200 184 P CA -0.214 62.792 63.100 -0.158 0.000 0.772 184 P CB 0.407 32.038 31.700 -0.115 0.000 0.855 185 C N 1.924 121.148 119.300 -0.128 0.000 2.676 185 C HA 0.326 4.839 4.460 0.089 0.000 0.416 185 C C 1.308 176.268 174.990 -0.049 0.000 1.299 185 C CA 0.249 59.230 59.018 -0.060 0.000 2.048 185 C CB -0.637 27.076 27.740 -0.045 0.000 2.713 185 C HN 0.676 nan 8.230 nan 0.000 0.624 186 T N -0.643 113.893 114.554 -0.030 0.000 2.922 186 T HA 0.343 4.746 4.350 0.089 0.000 0.281 186 T C 0.435 175.121 174.700 -0.025 0.000 1.005 186 T CA -0.536 61.550 62.100 -0.024 0.000 0.982 186 T CB 0.917 69.777 68.868 -0.014 0.000 1.158 186 T HN 0.568 nan 8.240 nan 0.000 0.566 187 D N -0.120 120.267 120.400 -0.022 0.000 2.117 187 D HA -0.080 4.613 4.640 0.089 0.000 0.197 187 D C 1.828 178.109 176.300 -0.031 0.000 0.987 187 D CA 1.239 55.225 54.000 -0.024 0.000 0.829 187 D CB -0.151 40.637 40.800 -0.020 0.000 0.961 187 D HN 0.821 nan 8.370 nan 0.000 0.460 188 E N 0.519 120.701 120.200 -0.030 0.000 2.085 188 E HA -0.229 4.175 4.350 0.089 0.000 0.194 188 E C 1.064 177.627 176.600 -0.063 0.000 0.994 188 E CA 1.199 57.573 56.400 -0.044 0.000 0.801 188 E CB 0.098 29.781 29.700 -0.028 0.000 0.743 188 E HN 0.149 nan 8.360 nan 0.000 0.453 189 D N 0.058 120.431 120.400 -0.045 0.000 2.149 189 D HA -0.152 4.542 4.640 0.089 0.000 0.198 189 D C 1.957 178.231 176.300 -0.044 0.000 0.990 189 D CA 1.043 55.016 54.000 -0.045 0.000 0.839 189 D CB -0.130 40.654 40.800 -0.027 0.000 0.948 189 D HN 0.240 nan 8.370 nan 0.000 0.460 190 R N 0.320 120.798 120.500 -0.037 0.000 2.161 190 R HA 0.082 4.476 4.340 0.089 0.000 0.213 190 R C 2.062 178.338 176.300 -0.040 0.000 1.055 190 R CA 0.347 56.432 56.100 -0.026 0.000 0.996 190 R CB 0.110 30.401 30.300 -0.016 0.000 0.901 190 R HN 0.264 nan 8.270 nan 0.000 0.456 191 E N 0.848 121.012 120.200 -0.060 0.000 2.072 191 E HA -0.104 4.300 4.350 0.089 0.000 0.191 191 E C 1.789 178.316 176.600 -0.122 0.000 0.985 191 E CA 1.005 57.360 56.400 -0.076 0.000 0.801 191 E CB 0.157 29.809 29.700 -0.080 0.000 0.750 191 E HN 0.291 nan 8.360 nan 0.000 0.452 192 L N 0.219 121.339 121.223 -0.171 0.000 2.463 192 L HA 0.188 4.582 4.340 0.089 0.000 0.219 192 L C 0.771 177.519 176.870 -0.205 0.000 1.088 192 L CA 0.068 54.733 54.840 -0.292 0.000 0.849 192 L CB 0.195 41.972 42.059 -0.470 0.000 1.012 192 L HN -0.026 nan 8.230 nan 0.000 0.468 193 L N -0.756 120.414 121.223 -0.089 0.000 2.333 193 L HA 0.376 4.769 4.340 0.089 0.000 0.269 193 L C -0.727 176.168 176.870 0.042 0.000 1.010 193 L CA -0.924 53.920 54.840 0.007 0.000 0.818 193 L CB 1.650 43.717 42.059 0.013 0.000 1.306 193 L HN -0.107 nan 8.230 nan 0.000 0.430 194 D N 3.150 123.609 120.400 0.099 0.000 2.435 194 D HA 0.171 4.865 4.640 0.089 0.000 0.230 194 D C 0.705 177.064 176.300 0.099 0.000 1.215 194 D CA 0.181 54.238 54.000 0.095 0.000 0.947 194 D CB 1.127 41.995 40.800 0.114 0.000 1.048 194 D HN 0.401 nan 8.370 nan 0.000 0.512 195 L N 1.811 123.091 121.223 0.095 0.000 2.611 195 L HA 0.097 4.490 4.340 0.089 0.000 0.229 195 L C 1.367 178.366 176.870 0.216 0.000 1.137 195 L CA -0.190 54.737 54.840 0.145 0.000 0.901 195 L CB -0.139 41.982 42.059 0.104 0.000 1.098 195 L HN 0.276 nan 8.230 nan 0.000 0.456 196 R N 0.068 120.658 120.500 0.151 0.000 3.657 196 R HA -0.256 4.138 4.340 0.089 0.000 0.533 196 R C 1.000 177.329 176.300 0.048 0.000 0.241 196 R CA 1.361 57.524 56.100 0.105 0.000 1.659 196 R CB -1.620 28.762 30.300 0.138 0.000 0.920 196 R HN 0.387 nan 8.270 nan 0.000 0.599 197 G N -0.015 108.755 108.800 -0.050 0.000 4.084 197 G HA2 0.394 4.407 3.960 0.089 0.000 0.293 197 G HA3 0.394 4.407 3.960 0.089 0.000 0.293 197 G C -1.067 173.713 174.900 -0.200 0.000 1.303 197 G CA -0.217 44.817 45.100 -0.109 0.000 1.289 197 G HN 0.212 nan 8.290 nan 0.000 0.609 198 Y N 0.048 120.363 120.300 0.026 0.000 2.342 198 Y HA 0.335 4.939 4.550 0.091 0.000 0.334 198 Y C 0.746 176.654 175.900 0.013 0.000 1.067 198 Y CA -0.981 57.140 58.100 0.036 0.000 1.128 198 Y CB 2.201 40.688 38.460 0.045 0.000 1.200 198 Y HN 0.172 nan 8.280 nan 0.000 0.464 199 D N 0.228 120.755 120.400 0.211 0.000 2.454 199 D HA 0.064 4.757 4.640 0.089 0.000 0.219 199 D C -0.072 176.105 176.300 -0.205 0.000 1.081 199 D CA 0.724 54.725 54.000 0.000 0.000 0.867 199 D CB 0.479 41.272 40.800 -0.011 0.000 1.054 199 D HN 0.609 nan 8.370 nan 0.000 0.500 203 V N 5.280 125.112 119.914 -0.138 0.000 2.334 203 V HA 0.474 4.648 4.120 0.089 0.000 0.281 203 V C -0.083 175.989 176.094 -0.037 0.000 1.016 203 V CA -0.646 61.637 62.300 -0.028 0.000 0.832 203 V CB 1.803 33.628 31.823 0.002 0.000 0.999 203 V HN 0.612 nan 8.190 nan 0.000 0.439 204 V N 6.533 126.472 119.914 0.041 0.000 2.364 204 V HA 0.471 4.644 4.120 0.089 0.000 0.272 204 V C 0.351 176.459 176.094 0.023 0.000 1.036 204 V CA -0.537 61.794 62.300 0.052 0.000 0.880 204 V CB 1.064 32.989 31.823 0.170 0.000 0.991 204 V HN 0.772 nan 8.190 nan 0.000 0.460 205 R N 3.549 124.064 120.500 0.024 0.000 2.514 205 R HA 0.550 4.943 4.340 0.089 0.000 0.301 205 R C -0.723 175.551 176.300 -0.043 0.000 0.962 205 R CA -0.690 55.380 56.100 -0.051 0.000 0.882 205 R CB 1.635 32.005 30.300 0.117 0.000 1.143 205 R HN 0.688 nan 8.270 nan 0.000 0.452 206 N N 1.954 120.490 118.700 -0.274 0.000 2.371 206 N HA 0.238 5.031 4.740 0.089 0.000 0.291 206 N C -1.950 173.411 175.510 -0.248 0.000 1.053 206 N CA -0.518 52.479 53.050 -0.089 0.000 0.870 206 N CB 1.003 39.479 38.487 -0.019 0.000 1.503 206 N HN 0.391 nan 8.380 nan 0.000 0.485 207 Y N 1.814 122.209 120.300 0.159 0.000 2.334 207 Y HA 0.483 5.083 4.550 0.083 0.000 0.336 207 Y C -0.166 175.742 175.900 0.013 0.000 0.960 207 Y CA -0.998 57.151 58.100 0.081 0.000 1.164 207 Y CB 1.443 39.972 38.460 0.116 0.000 1.155 207 Y HN 0.105 nan 8.280 nan 0.000 0.478 208 V N 4.866 124.793 119.914 0.022 0.000 2.398 208 V HA 0.423 4.596 4.120 0.089 0.000 0.286 208 V C -0.477 175.577 176.094 -0.065 0.000 1.026 208 V CA -0.999 61.351 62.300 0.083 0.000 0.868 208 V CB 0.715 32.643 31.823 0.175 0.000 0.982 208 V HN 0.527 nan 8.190 nan 0.000 0.443 209 F N 3.581 123.461 119.950 -0.116 0.000 2.523 209 F HA 0.690 5.269 4.527 0.088 0.000 0.329 209 F C 0.229 175.949 175.800 -0.135 0.000 1.061 209 F CA -0.788 57.090 58.000 -0.202 0.000 0.967 209 F CB 1.602 40.189 39.000 -0.690 0.000 1.218 209 F HN 0.239 nan 8.300 nan 0.000 0.480 210 L N 0.616 121.891 121.223 0.087 0.000 2.416 210 L HA 0.392 4.786 4.340 0.089 0.000 0.263 210 L C 1.234 178.130 176.870 0.044 0.000 1.065 210 L CA -0.645 54.177 54.840 -0.030 0.000 0.798 210 L CB 0.835 42.776 42.059 -0.197 0.000 1.267 210 L HN 0.642 nan 8.230 nan 0.000 0.467 211 E N 0.466 120.671 120.200 0.008 0.000 2.160 211 E HA -0.262 4.141 4.350 0.089 0.000 0.195 211 E C 1.191 177.819 176.600 0.048 0.000 0.991 211 E CA 1.765 58.190 56.400 0.042 0.000 0.810 211 E CB 0.125 29.831 29.700 0.009 0.000 0.742 211 E HN 0.782 nan 8.360 nan 0.000 0.466 212 D N -2.224 118.188 120.400 0.020 0.000 2.355 212 D HA -0.057 4.637 4.640 0.089 0.000 0.218 212 D C 0.797 177.137 176.300 0.065 0.000 1.004 212 D CA 1.159 55.177 54.000 0.030 0.000 0.880 212 D CB 0.402 41.207 40.800 0.008 0.000 0.911 212 D HN 0.061 nan 8.370 nan 0.000 0.528 213 T N -2.114 112.505 114.554 0.107 0.000 5.335 213 T HA -0.156 4.248 4.350 0.089 0.000 0.267 213 T C -0.136 174.714 174.700 0.250 0.000 2.218 213 T CA 0.643 62.848 62.100 0.174 0.000 3.802 213 T CB -2.070 66.875 68.868 0.128 0.000 0.272 213 T HN 0.516 nan 8.240 nan 0.000 0.886 214 S N 2.073 117.872 115.700 0.166 0.000 2.565 214 S HA 0.692 5.215 4.470 0.089 0.000 0.274 214 S C -0.078 174.596 174.600 0.122 0.000 1.309 214 S CA -0.928 57.354 58.200 0.137 0.000 1.043 214 S CB 1.724 64.930 63.200 0.011 0.000 0.939 214 S HN 0.489 nan 8.310 nan 0.000 0.504 215 L N 3.613 124.845 121.223 0.016 0.000 2.418 215 L HA 0.339 4.733 4.340 0.089 0.000 0.274 215 L C 0.051 176.928 176.870 0.012 0.000 1.135 215 L CA -0.215 54.430 54.840 -0.324 0.000 0.870 215 L CB -0.333 41.577 42.059 -0.249 0.000 1.154 215 L HN 0.862 nan 8.230 nan 0.000 0.462 216 F N 3.879 123.770 119.950 -0.099 0.000 2.680 216 F HA 0.352 4.930 4.527 0.085 0.000 0.290 216 F C 0.424 176.452 175.800 0.380 0.000 1.114 216 F CA 0.111 58.179 58.000 0.113 0.000 1.333 216 F CB 0.205 39.168 39.000 -0.062 0.000 1.091 216 F HN 0.580 nan 8.300 nan 0.000 0.606 217 Q N 0.286 119.924 119.800 -0.271 0.000 2.379 217 Q HA 0.324 4.717 4.340 0.089 0.000 0.278 217 Q C -2.233 173.775 176.000 0.013 0.000 1.068 217 Q CA -1.013 54.630 55.803 -0.265 0.000 0.816 217 Q CB 2.557 31.028 28.738 -0.445 0.000 1.387 217 Q HN 0.274 nan 8.270 nan 0.000 0.413 218 Y N 1.198 121.471 120.300 -0.045 0.000 2.386 218 Y HA 0.575 5.178 4.550 0.088 0.000 0.334 218 Y C -1.683 174.208 175.900 -0.015 0.000 1.002 218 Y CA -0.234 57.795 58.100 -0.119 0.000 1.068 218 Y CB 2.339 40.726 38.460 -0.121 0.000 1.203 218 Y HN 0.575 nan 8.280 nan 0.000 0.443 219 T N 6.123 120.192 114.554 -0.808 0.000 2.841 219 T HA 0.339 4.742 4.350 0.089 0.000 0.283 219 T C -1.436 172.786 174.700 -0.797 0.000 1.000 219 T CA -0.815 60.923 62.100 -0.603 0.000 0.977 219 T CB 1.523 70.240 68.868 -0.251 0.000 0.979 219 T HN 0.668 nan 8.240 nan 0.000 0.446 220 E N 1.766 121.668 120.200 -0.496 0.000 2.279 220 E HA 0.430 4.834 4.350 0.089 0.000 0.252 220 E C -1.329 175.209 176.600 -0.103 0.000 0.894 220 E CA -0.428 55.810 56.400 -0.269 0.000 0.785 220 E CB 1.019 30.654 29.700 -0.108 0.000 1.237 220 E HN 0.476 nan 8.360 nan 0.000 0.418 221 S N 4.620 120.290 115.700 -0.049 0.000 2.498 221 S HA 0.438 4.962 4.470 0.089 0.000 0.324 221 S C -0.718 173.875 174.600 -0.012 0.000 1.071 221 S CA -0.730 57.450 58.200 -0.033 0.000 1.113 221 S CB 0.339 63.578 63.200 0.066 0.000 0.976 221 S HN 0.462 nan 8.310 nan 0.000 0.462 222 R N 3.657 124.092 120.500 -0.108 0.000 2.265 222 R HA 0.402 4.796 4.340 0.089 0.000 0.328 222 R C -1.131 175.084 176.300 -0.142 0.000 0.969 222 R CA -0.674 55.397 56.100 -0.048 0.000 0.832 222 R CB 0.784 31.064 30.300 -0.032 0.000 1.139 222 R HN 0.620 nan 8.270 nan 0.000 0.457 223 H N 0.899 119.971 119.070 0.003 0.000 2.472 223 H HA 0.267 4.876 4.556 0.090 0.000 0.338 223 H C -0.058 175.246 175.328 -0.039 0.000 1.133 223 H CA -0.857 55.208 56.048 0.027 0.000 1.216 223 H CB 1.188 31.042 29.762 0.153 0.000 1.497 223 H HN 0.244 nan 8.280 nan 0.000 0.500 224 R N 1.904 122.422 120.500 0.030 0.000 2.623 224 R HA -0.038 4.356 4.340 0.089 0.000 0.271 224 R C 0.463 176.665 176.300 -0.162 0.000 1.043 224 R CA -0.262 55.745 56.100 -0.155 0.000 1.083 224 R CB 0.398 30.561 30.300 -0.229 0.000 0.974 224 R HN 0.563 nan 8.270 nan 0.000 0.436 225 L N 2.946 123.973 121.223 -0.327 0.000 2.013 225 L HA -0.264 4.129 4.340 0.089 0.000 0.212 225 L C 1.974 178.824 176.870 -0.033 0.000 1.073 225 L CA 2.028 56.794 54.840 -0.123 0.000 0.753 225 L CB -0.628 41.404 42.059 -0.046 0.000 0.890 225 L HN 0.785 nan 8.230 nan 0.000 0.432 226 D N -1.212 119.116 120.400 -0.121 0.000 2.378 226 D HA -0.175 4.519 4.640 0.089 0.000 0.222 226 D C 0.967 177.286 176.300 0.032 0.000 0.980 226 D CA 0.734 54.745 54.000 0.018 0.000 0.907 226 D CB -0.134 40.713 40.800 0.078 0.000 0.899 226 D HN 0.217 nan 8.370 nan 0.000 0.527 227 K N -0.040 120.386 120.400 0.044 0.000 2.726 227 K HA 0.164 4.537 4.320 0.089 0.000 0.209 227 K C -0.835 175.849 176.600 0.140 0.000 1.082 227 K CA -0.600 55.736 56.287 0.081 0.000 1.081 227 K CB 0.051 32.603 32.500 0.087 0.000 0.830 227 K HN 0.123 nan 8.250 nan 0.000 0.470 228 F N 1.227 121.148 119.950 -0.049 0.000 2.493 228 F HA 0.462 5.040 4.527 0.085 0.000 0.329 228 F C -0.741 175.000 175.800 -0.099 0.000 1.126 228 F CA -1.111 56.790 58.000 -0.166 0.000 0.937 228 F CB 1.142 40.019 39.000 -0.205 0.000 1.146 228 F HN -0.107 nan 8.300 nan 0.000 0.442 229 R N 6.893 126.756 120.500 -1.061 0.000 2.510 229 R HA 0.418 4.811 4.340 0.089 0.000 0.287 229 R C -2.451 173.401 176.300 -0.747 0.000 1.084 229 R CA -0.600 55.062 56.100 -0.730 0.000 0.934 229 R CB 1.206 31.307 30.300 -0.331 0.000 1.201 229 R HN 0.713 nan 8.270 nan 0.000 0.431 230 F N 5.670 125.179 119.950 -0.736 0.000 2.477 230 F HA 0.550 5.120 4.527 0.072 0.000 0.335 230 F C -1.372 174.290 175.800 -0.230 0.000 1.130 230 F CA -0.608 57.141 58.000 -0.420 0.000 0.948 230 F CB 1.478 40.348 39.000 -0.216 0.000 1.154 230 F HN 0.157 nan 8.300 nan 0.000 0.439 231 V N 5.220 124.722 119.914 -0.688 0.000 2.667 231 V HA 0.643 4.816 4.120 0.089 0.000 0.308 231 V C -0.821 174.784 176.094 -0.815 0.000 1.048 231 V CA -0.443 61.515 62.300 -0.570 0.000 0.928 231 V CB 1.799 33.367 31.823 -0.427 0.000 1.004 231 V HN 0.829 nan 8.190 nan 0.000 0.444 232 D N 0.484 120.532 120.400 -0.587 0.000 2.738 232 D HA 0.501 5.195 4.640 0.089 0.000 0.308 232 D C -1.760 174.161 176.300 -0.632 0.000 1.311 232 D CA -0.271 53.426 54.000 -0.505 0.000 0.799 232 D CB 1.894 42.567 40.800 -0.212 0.000 1.332 232 D HN 0.218 nan 8.370 nan 0.000 0.441 233 F N 0.596 120.535 119.950 -0.018 0.000 2.631 233 F HA 0.797 5.351 4.527 0.044 0.000 0.328 233 F C 0.261 176.086 175.800 0.042 0.000 1.067 233 F CA -0.528 57.480 58.000 0.013 0.000 0.969 233 F CB 1.551 40.551 39.000 0.000 0.000 1.332 233 F HN 0.514 nan 8.300 nan 0.000 0.490 234 A N 1.705 124.665 122.820 0.234 0.000 2.189 234 A HA 0.244 4.618 4.320 0.089 0.000 0.563 234 A C -0.797 176.921 177.584 0.224 0.000 0.534 234 A CA -0.305 51.859 52.037 0.212 0.000 0.372 234 A CB -1.181 17.926 19.000 0.179 0.000 3.240 234 A HN 0.951 nan 8.150 nan 0.000 0.455 235 R N 1.284 121.855 120.500 0.119 0.000 2.566 235 R HA 0.757 5.150 4.340 0.089 0.000 0.271 235 R C -0.167 176.161 176.300 0.047 0.000 1.071 235 R CA -0.591 55.547 56.100 0.064 0.000 0.915 235 R CB 1.163 31.472 30.300 0.015 0.000 1.228 235 R HN 0.850 nan 8.270 nan 0.000 0.449 236 R N 1.614 122.136 120.500 0.037 0.000 3.006 236 R HA 0.811 5.205 4.340 0.089 0.000 0.235 236 R C -0.203 176.108 176.300 0.018 0.000 1.362 236 R CA -0.536 55.582 56.100 0.031 0.000 1.067 236 R CB 1.080 31.401 30.300 0.035 0.000 1.396 236 R HN 0.833 nan 8.270 nan 0.000 0.504 237 G N 1.100 109.909 108.800 0.015 0.000 2.728 237 G HA2 -0.260 3.753 3.960 0.089 0.000 0.294 237 G HA3 -0.260 3.753 3.960 0.089 0.000 0.294 237 G C -0.429 174.475 174.900 0.006 0.000 1.342 237 G CA -0.033 45.073 45.100 0.009 0.000 0.866 237 G HN 0.571 nan 8.290 nan 0.000 0.534 238 K N 0.000 120.402 120.400 0.003 0.000 2.780 238 K HA 0.000 4.373 4.320 0.089 0.000 0.191 238 K CA 0.000 56.288 56.287 0.001 0.000 0.838 238 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 238 K HN 0.000 nan 8.250 nan 0.000 0.543