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 2j0t_1_C DATA FIRST_RESID 105 DATA SEQUENCE GNPRWEQTHL TYRIENYTPD LPRADVDHAI EKAFQLWSNV TPLTFTKVSE DATA SEQUENCE GQADIMISFV RGDHRDNSPF DGPGGNLAHA FQPGPGIGGD AHFDEDERWT DATA SEQUENCE NNFREYNLHR VAAHELGHSL GLSHSTDIGA LMYPSYTFSG DVQLAQDDID DATA SEQUENCE GIQAIYGRS 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 105 G C 0.000 174.861 174.900 -0.065 0.000 0.946 105 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 106 N N 1.610 120.265 118.700 -0.075 0.000 2.518 106 N HA 0.516 5.267 4.740 0.018 0.000 0.266 106 N C -2.767 172.673 175.510 -0.116 0.000 1.196 106 N CA -0.728 52.267 53.050 -0.092 0.000 0.947 106 N CB 0.824 39.255 38.487 -0.093 0.000 1.098 106 N HN 0.260 nan 8.380 nan 0.000 0.450 107 P HA 0.116 nan 4.420 nan 0.000 0.271 107 P C -0.622 176.547 177.300 -0.218 0.000 1.220 107 P CA -0.048 62.947 63.100 -0.175 0.000 0.768 107 P CB 0.507 32.089 31.700 -0.197 0.000 0.848 108 R N 2.377 122.750 120.500 -0.211 0.000 2.808 108 R HA 0.362 4.713 4.340 0.018 0.000 0.272 108 R C -1.419 174.824 176.300 -0.094 0.000 0.995 108 R CA -0.894 55.100 56.100 -0.176 0.000 0.917 108 R CB 0.444 30.639 30.300 -0.175 0.000 1.217 108 R HN 0.331 nan 8.270 nan 0.000 0.471 109 W N 1.919 123.342 121.300 0.205 0.000 2.303 109 W HA 0.199 4.869 4.660 0.018 0.000 0.318 109 W C 1.326 177.943 176.519 0.163 0.000 1.362 109 W CA -0.325 57.129 57.345 0.181 0.000 1.234 109 W CB 0.871 30.440 29.460 0.180 0.000 1.248 109 W HN 0.545 nan 8.180 nan 0.000 0.546 110 E N 1.772 122.182 120.200 0.349 0.000 2.216 110 E HA -0.117 4.244 4.350 0.018 0.000 0.192 110 E C 0.800 177.510 176.600 0.182 0.000 0.988 110 E CA 0.747 57.274 56.400 0.211 0.000 0.834 110 E CB 0.078 29.864 29.700 0.143 0.000 0.772 110 E HN 0.650 nan 8.360 nan 0.000 0.479 111 Q N -0.318 119.598 119.800 0.193 0.000 2.193 111 Q HA 0.329 4.680 4.340 0.018 0.000 0.246 111 Q C 0.424 176.425 176.000 0.001 0.000 0.959 111 Q CA -0.282 55.565 55.803 0.072 0.000 0.904 111 Q CB 1.243 29.998 28.738 0.028 0.000 1.238 111 Q HN -0.294 nan 8.270 nan 0.000 0.469 112 T N -1.323 113.190 114.554 -0.068 0.000 3.021 112 T HA 0.053 4.414 4.350 0.018 0.000 0.245 112 T C 0.682 175.234 174.700 -0.246 0.000 1.028 112 T CA 1.071 63.080 62.100 -0.152 0.000 1.139 112 T CB -0.456 68.347 68.868 -0.109 0.000 0.884 112 T HN 0.798 nan 8.240 nan 0.000 0.457 113 H N 1.011 119.966 119.070 -0.192 0.000 3.067 113 H HA 0.646 5.213 4.556 0.018 0.000 0.265 113 H C -0.220 174.959 175.328 -0.248 0.000 1.234 113 H CA -0.581 55.338 56.048 -0.215 0.000 1.452 113 H CB -0.910 nan 29.762 nan 0.000 1.527 113 H HN 0.081 nan 8.280 nan 0.000 0.486 114 L N 3.244 124.255 121.223 -0.353 0.000 2.343 114 L HA 0.538 4.889 4.340 0.018 0.000 0.275 114 L C 1.035 177.798 176.870 -0.178 0.000 1.056 114 L CA -0.278 54.352 54.840 -0.349 0.000 0.804 114 L CB 2.366 44.142 42.059 -0.471 0.000 1.203 114 L HN 0.891 nan 8.230 nan 0.000 0.440 115 T N -0.584 113.883 114.554 -0.146 0.000 2.908 115 T HA 0.763 5.124 4.350 0.018 0.000 0.290 115 T C -0.861 173.850 174.700 0.018 0.000 1.034 115 T CA -0.683 61.374 62.100 -0.072 0.000 1.010 115 T CB 1.616 70.427 68.868 -0.096 0.000 1.068 115 T HN 0.481 nan 8.240 nan 0.000 0.481 116 Y N -0.507 119.717 120.300 -0.126 0.000 2.562 116 Y HA 0.837 5.399 4.550 0.019 0.000 0.345 116 Y C -0.857 175.038 175.900 -0.008 0.000 1.045 116 Y CA -1.475 56.588 58.100 -0.060 0.000 1.028 116 Y CB 1.828 40.228 38.460 -0.100 0.000 1.297 116 Y HN 0.975 nan 8.280 nan 0.000 0.463 117 R N 3.290 123.842 120.500 0.087 0.000 2.621 117 R HA 0.636 4.987 4.340 0.018 0.000 0.284 117 R C -1.979 174.386 176.300 0.107 0.000 0.998 117 R CA -0.791 55.314 56.100 0.009 0.000 0.895 117 R CB 1.544 31.844 30.300 0.001 0.000 1.195 117 R HN 0.922 nan 8.270 nan 0.000 0.450 118 I N 4.849 125.448 120.570 0.047 0.000 2.281 118 I HA 0.101 4.282 4.170 0.018 0.000 0.293 118 I C 0.996 177.063 176.117 -0.083 0.000 1.085 118 I CA -0.141 61.123 61.300 -0.060 0.000 1.257 118 I CB 1.419 39.244 38.000 -0.292 0.000 1.430 118 I HN 0.723 nan 8.210 nan 0.000 0.489 119 E N 4.732 124.931 120.200 -0.002 0.000 2.085 119 E HA -0.196 4.165 4.350 0.018 0.000 0.194 119 E C 0.100 176.731 176.600 0.052 0.000 0.994 119 E CA 1.207 57.631 56.400 0.041 0.000 0.801 119 E CB -0.060 29.679 29.700 0.066 0.000 0.743 119 E HN 0.844 nan 8.360 nan 0.000 0.453 120 N N -1.745 116.975 118.700 0.033 0.000 2.484 120 N HA 0.237 4.988 4.740 0.018 0.000 0.269 120 N C -1.656 173.902 175.510 0.079 0.000 1.237 120 N CA -0.741 52.374 53.050 0.108 0.000 0.838 120 N CB 0.786 39.364 38.487 0.152 0.000 1.593 120 N HN -0.193 nan 8.380 nan 0.000 0.485 121 Y N -0.028 120.343 120.300 0.117 0.000 2.342 121 Y HA 0.400 4.961 4.550 0.018 0.000 0.334 121 Y C 0.935 176.696 175.900 -0.232 0.000 1.067 121 Y CA -0.635 57.445 58.100 -0.033 0.000 1.128 121 Y CB 1.993 40.428 38.460 -0.043 0.000 1.200 121 Y HN 0.569 nan 8.280 nan 0.000 0.464 122 T N 5.370 119.555 114.554 -0.615 0.000 2.888 122 T HA 0.076 4.437 4.350 0.018 0.000 0.301 122 T C -1.460 173.125 174.700 -0.191 0.000 1.001 122 T CA -1.341 60.447 62.100 -0.520 0.000 1.147 122 T CB 0.544 68.875 68.868 -0.895 0.000 0.931 122 T HN 0.511 nan 8.240 nan 0.000 0.541 123 P HA 0.079 nan 4.420 nan 0.000 0.237 123 P C 0.592 177.873 177.300 -0.032 0.000 1.178 123 P CA 0.357 63.435 63.100 -0.036 0.000 0.766 123 P CB 0.290 31.985 31.700 -0.008 0.000 0.876 124 D N -0.434 119.948 120.400 -0.030 0.000 2.219 124 D HA -0.026 4.625 4.640 0.018 0.000 0.205 124 D C 0.653 176.949 176.300 -0.007 0.000 0.970 124 D CA 1.014 55.013 54.000 -0.001 0.000 0.851 124 D CB 0.084 40.916 40.800 0.053 0.000 0.943 124 D HN 0.175 nan 8.370 nan 0.000 0.488 125 L N 0.058 121.260 121.223 -0.034 0.000 2.370 125 L HA 0.410 4.761 4.340 0.018 0.000 0.266 125 L C -2.243 174.603 176.870 -0.040 0.000 1.002 125 L CA -2.412 52.411 54.840 -0.028 0.000 0.818 125 L CB 1.679 43.723 42.059 -0.025 0.000 1.325 125 L HN -0.313 nan 8.230 nan 0.000 0.418 126 P HA 0.200 nan 4.420 nan 0.000 0.269 126 P C 0.381 177.643 177.300 -0.063 0.000 1.209 126 P CA -0.333 62.736 63.100 -0.051 0.000 0.776 126 P CB 0.670 32.344 31.700 -0.043 0.000 0.876 127 R N 3.061 123.482 120.500 -0.131 0.000 2.134 127 R HA -0.245 4.106 4.340 0.018 0.000 0.248 127 R C 2.059 178.285 176.300 -0.124 0.000 1.143 127 R CA 2.574 58.516 56.100 -0.264 0.000 0.957 127 R CB -1.327 28.748 30.300 -0.375 0.000 0.867 127 R HN 0.607 nan 8.270 nan 0.000 0.441 128 A N 0.102 122.881 122.820 -0.068 0.000 1.969 128 A HA -0.140 4.191 4.320 0.018 0.000 0.218 128 A C 1.588 179.208 177.584 0.061 0.000 1.169 128 A CA 1.837 53.875 52.037 0.001 0.000 0.635 128 A CB -0.430 18.560 19.000 -0.016 0.000 0.810 128 A HN 0.348 nan 8.150 nan 0.000 0.445 129 D N -0.248 120.172 120.400 0.034 0.000 2.178 129 D HA -0.072 4.579 4.640 0.018 0.000 0.202 129 D C 2.060 178.421 176.300 0.102 0.000 0.974 129 D CA 1.248 55.281 54.000 0.054 0.000 0.841 129 D CB -0.342 40.464 40.800 0.010 0.000 0.953 129 D HN 0.243 nan 8.370 nan 0.000 0.478 130 V N 1.589 121.569 119.914 0.110 0.000 2.307 130 V HA -0.205 3.926 4.120 0.018 0.000 0.245 130 V C 1.973 178.191 176.094 0.207 0.000 1.045 130 V CA 1.638 64.028 62.300 0.151 0.000 1.024 130 V CB -0.407 31.572 31.823 0.261 0.000 0.651 130 V HN 0.071 nan 8.190 nan 0.000 0.449 131 D N -0.982 119.585 120.400 0.277 0.000 2.133 131 D HA -0.213 4.438 4.640 0.018 0.000 0.195 131 D C 2.085 178.507 176.300 0.204 0.000 0.997 131 D CA 1.674 55.837 54.000 0.271 0.000 0.840 131 D CB -0.352 40.588 40.800 0.234 0.000 0.947 131 D HN 0.556 nan 8.370 nan 0.000 0.452 132 H N 0.579 119.695 119.070 0.078 0.000 2.326 132 H HA -0.009 4.558 4.556 0.018 0.000 0.301 132 H C 1.914 177.234 175.328 -0.013 0.000 1.081 132 H CA 1.608 57.672 56.048 0.026 0.000 1.334 132 H CB 0.173 29.930 29.762 -0.009 0.000 1.385 132 H HN 0.058 nan 8.280 nan 0.000 0.504 133 A N 1.557 124.413 122.820 0.058 0.000 1.908 133 A HA -0.134 4.197 4.320 0.018 0.000 0.218 133 A C 2.475 180.090 177.584 0.052 0.000 1.181 133 A CA 1.486 53.532 52.037 0.015 0.000 0.627 133 A CB -0.485 18.561 19.000 0.077 0.000 0.818 133 A HN 0.387 nan 8.150 nan 0.000 0.445 134 I N -0.208 120.371 120.570 0.015 0.000 2.286 134 I HA -0.168 4.013 4.170 0.018 0.000 0.245 134 I C 2.395 178.523 176.117 0.018 0.000 1.104 134 I CA 1.560 62.842 61.300 -0.031 0.000 1.397 134 I CB -1.468 36.554 38.000 0.037 0.000 1.072 134 I HN 0.566 nan 8.210 nan 0.000 0.417 135 E N 1.427 121.668 120.200 0.068 0.000 2.058 135 E HA -0.274 4.087 4.350 0.018 0.000 0.194 135 E C 1.957 178.564 176.600 0.011 0.000 0.997 135 E CA 1.562 58.015 56.400 0.088 0.000 0.801 135 E CB 0.138 29.865 29.700 0.046 0.000 0.746 135 E HN 0.161 nan 8.360 nan 0.000 0.450 136 K N -0.017 120.294 120.400 -0.147 0.000 2.288 136 K HA 0.012 4.343 4.320 0.018 0.000 0.201 136 K C 1.547 178.236 176.600 0.147 0.000 1.048 136 K CA 0.886 57.101 56.287 -0.121 0.000 0.956 136 K CB -0.034 32.197 32.500 -0.447 0.000 0.746 136 K HN 0.213 nan 8.250 nan 0.000 0.461 137 A N -0.593 122.325 122.820 0.164 0.000 1.930 137 A HA -0.038 4.293 4.320 0.018 0.000 0.215 137 A C 1.738 179.248 177.584 -0.123 0.000 1.176 137 A CA 0.926 52.962 52.037 -0.000 0.000 0.632 137 A CB -0.495 18.426 19.000 -0.131 0.000 0.819 137 A HN 0.222 nan 8.150 nan 0.000 0.445 138 F N -0.004 119.872 119.950 -0.122 0.000 2.259 138 F HA -0.073 4.466 4.527 0.020 0.000 0.298 138 F C 2.515 178.324 175.800 0.015 0.000 1.088 138 F CA 1.432 59.279 58.000 -0.255 0.000 1.358 138 F CB -0.399 38.241 39.000 -0.600 0.000 1.040 138 F HN 0.328 nan 8.300 nan 0.000 0.505 139 Q N 0.405 120.319 119.800 0.190 0.000 2.124 139 Q HA -0.193 4.158 4.340 0.018 0.000 0.202 139 Q C 2.142 178.186 176.000 0.074 0.000 0.977 139 Q CA 1.385 57.276 55.803 0.148 0.000 0.850 139 Q CB -0.179 28.599 28.738 0.068 0.000 0.901 139 Q HN 0.435 nan 8.270 nan 0.000 0.429 140 L N -1.174 120.009 121.223 -0.066 0.000 2.046 140 L HA -0.168 4.183 4.340 0.018 0.000 0.208 140 L C 1.508 178.226 176.870 -0.253 0.000 1.077 140 L CA 1.158 55.835 54.840 -0.272 0.000 0.747 140 L CB -0.407 41.315 42.059 -0.562 0.000 0.896 140 L HN 0.367 nan 8.230 nan 0.000 0.432 141 W N -1.250 120.133 121.300 0.137 0.000 3.377 141 W HA 0.065 4.735 4.660 0.016 0.000 0.277 141 W C 1.992 178.698 176.519 0.312 0.000 1.311 141 W CA -0.225 57.251 57.345 0.220 0.000 1.703 141 W CB -0.061 29.549 29.460 0.251 0.000 1.095 141 W HN -0.034 nan 8.180 nan 0.000 0.715 142 S N -0.412 115.520 115.700 0.387 0.000 2.524 142 S HA -0.037 4.444 4.470 0.018 0.000 0.222 142 S C 1.522 176.199 174.600 0.128 0.000 1.040 142 S CA -0.031 58.321 58.200 0.253 0.000 0.915 142 S CB -0.004 63.354 63.200 0.263 0.000 0.831 142 S HN 0.228 nan 8.310 nan 0.000 0.492 143 N N 1.878 120.637 118.700 0.098 0.000 2.409 143 N HA -0.022 4.730 4.740 0.018 0.000 0.179 143 N C 1.571 177.113 175.510 0.053 0.000 1.032 143 N CA 1.234 54.314 53.050 0.050 0.000 0.898 143 N CB 0.115 38.608 38.487 0.010 0.000 0.971 143 N HN 0.497 nan 8.380 nan 0.000 0.441 144 V N -3.096 116.870 119.914 0.087 0.000 3.572 144 V HA 0.258 4.389 4.120 0.018 0.000 0.260 144 V C 0.787 176.956 176.094 0.126 0.000 1.324 144 V CA 0.248 62.608 62.300 0.100 0.000 1.068 144 V CB 0.129 32.019 31.823 0.110 0.000 0.837 144 V HN 0.142 nan 8.190 nan 0.000 0.450 145 T N -1.830 112.808 114.554 0.141 0.000 2.912 145 T HA 0.594 4.955 4.350 0.018 0.000 0.288 145 T C -2.039 172.670 174.700 0.014 0.000 1.030 145 T CA -1.690 60.472 62.100 0.104 0.000 1.020 145 T CB 1.782 70.726 68.868 0.126 0.000 1.056 145 T HN 0.127 nan 8.240 nan 0.000 0.480 146 P HA 0.135 nan 4.420 nan 0.000 0.242 146 P C -0.099 177.099 177.300 -0.169 0.000 1.197 146 P CA -0.134 62.925 63.100 -0.067 0.000 0.765 146 P CB -0.128 31.550 31.700 -0.037 0.000 0.936 147 L N 1.371 122.433 121.223 -0.269 0.000 2.360 147 L HA 0.169 4.520 4.340 0.018 0.000 0.276 147 L C 1.095 177.598 176.870 -0.613 0.000 1.121 147 L CA 0.635 55.176 54.840 -0.497 0.000 0.845 147 L CB 0.277 41.942 42.059 -0.656 0.000 1.143 147 L HN -0.047 nan 8.230 nan 0.000 0.452 148 T N 0.186 114.384 114.554 -0.594 0.000 2.824 148 T HA 0.692 5.053 4.350 0.018 0.000 0.280 148 T C -0.383 173.928 174.700 -0.648 0.000 0.995 148 T CA -0.608 61.203 62.100 -0.482 0.000 1.009 148 T CB 0.721 69.449 68.868 -0.232 0.000 0.955 148 T HN 0.072 nan 8.240 nan 0.000 0.452 149 F N 1.125 121.002 119.950 -0.122 0.000 2.469 149 F HA 0.599 5.137 4.527 0.019 0.000 0.332 149 F C 0.680 176.426 175.800 -0.091 0.000 1.103 149 F CA -0.755 57.127 58.000 -0.197 0.000 0.979 149 F CB 2.287 41.020 39.000 -0.445 0.000 1.137 149 F HN 0.596 nan 8.300 nan 0.000 0.463 150 T N 2.448 117.050 114.554 0.082 0.000 2.841 150 T HA 0.264 4.625 4.350 0.018 0.000 0.285 150 T C -0.702 173.857 174.700 -0.235 0.000 0.991 150 T CA -1.032 61.051 62.100 -0.029 0.000 0.966 150 T CB 1.623 70.447 68.868 -0.073 0.000 0.962 150 T HN 0.448 nan 8.240 nan 0.000 0.438 151 K N 3.194 123.380 120.400 -0.356 0.000 2.297 151 K HA 0.528 4.859 4.320 0.018 0.000 0.286 151 K C -0.219 176.158 176.600 -0.371 0.000 1.053 151 K CA -0.519 55.333 56.287 -0.724 0.000 0.940 151 K CB 0.412 32.615 32.500 -0.494 0.000 1.019 151 K HN 0.550 nan 8.250 nan 0.000 0.475 152 V N 0.532 120.229 119.914 -0.361 0.000 2.864 152 V HA 0.452 4.583 4.120 0.018 0.000 0.314 152 V C 0.033 176.054 176.094 -0.121 0.000 1.073 152 V CA -0.604 61.589 62.300 -0.178 0.000 0.956 152 V CB 1.931 33.676 31.823 -0.130 0.000 1.023 152 V HN 0.756 nan 8.190 nan 0.000 0.435 153 S N 1.010 116.675 115.700 -0.057 0.000 2.559 153 S HA 0.356 4.837 4.470 0.018 0.000 0.226 153 S C 0.070 174.672 174.600 0.003 0.000 1.030 153 S CA 0.001 58.195 58.200 -0.010 0.000 0.956 153 S CB 0.133 63.339 63.200 0.011 0.000 0.900 153 S HN 0.909 nan 8.310 nan 0.000 0.510 154 E N 0.582 120.776 120.200 -0.009 0.000 2.238 154 E HA 0.643 5.004 4.350 0.018 0.000 0.267 154 E C 0.368 176.967 176.600 -0.002 0.000 0.887 154 E CA 0.169 56.569 56.400 0.000 0.000 0.769 154 E CB 1.644 31.343 29.700 -0.002 0.000 1.187 154 E HN 0.236 nan 8.360 nan 0.000 0.416 155 G N 1.946 110.751 108.800 0.008 0.000 2.750 155 G HA2 -0.212 3.759 3.960 0.018 0.000 0.228 155 G HA3 -0.212 3.759 3.960 0.018 0.000 0.228 155 G C -0.848 174.061 174.900 0.015 0.000 1.367 155 G CA -0.857 44.249 45.100 0.010 0.000 0.871 155 G HN 0.375 nan 8.290 nan 0.000 0.560 156 Q N -0.014 119.798 119.800 0.019 0.000 2.259 156 Q HA 0.660 5.011 4.340 0.018 0.000 0.249 156 Q C 0.590 176.605 176.000 0.025 0.000 0.914 156 Q CA 0.456 56.277 55.803 0.030 0.000 0.904 156 Q CB 1.491 30.251 28.738 0.036 0.000 1.213 156 Q HN 1.437 nan 8.270 nan 0.000 0.428 157 A N 1.882 124.725 122.820 0.039 0.000 2.437 157 A HA 0.437 4.768 4.320 0.018 0.000 0.292 157 A C 0.254 177.876 177.584 0.064 0.000 1.173 157 A CA -0.593 51.462 52.037 0.029 0.000 0.785 157 A CB 0.882 19.890 19.000 0.013 0.000 1.351 157 A HN 0.647 nan 8.150 nan 0.000 0.431 158 D N -0.067 120.346 120.400 0.021 0.000 2.087 158 D HA -0.075 4.576 4.640 0.018 0.000 0.192 158 D C 0.299 176.708 176.300 0.182 0.000 0.993 158 D CA 1.819 55.840 54.000 0.034 0.000 0.828 158 D CB -0.090 40.475 40.800 -0.391 0.000 0.968 158 D HN 0.477 nan 8.370 nan 0.000 0.448 159 I N 1.748 122.410 120.570 0.154 0.000 2.330 159 I HA 0.104 4.285 4.170 0.018 0.000 0.289 159 I C -0.135 176.127 176.117 0.242 0.000 1.001 159 I CA -0.332 61.120 61.300 0.253 0.000 1.193 159 I CB 1.215 39.403 38.000 0.313 0.000 1.345 159 I HN -0.239 nan 8.210 nan 0.000 0.461 160 M N 7.632 127.361 119.600 0.214 0.000 2.129 160 M HA 0.483 4.974 4.480 0.018 0.000 0.348 160 M C -0.507 175.915 176.300 0.204 0.000 1.116 160 M CA -0.359 55.056 55.300 0.192 0.000 1.022 160 M CB 1.269 33.970 32.600 0.169 0.000 1.599 160 M HN 0.383 nan 8.290 nan 0.000 0.449 161 I N 2.864 123.544 120.570 0.184 0.000 2.377 161 I HA 0.461 4.642 4.170 0.018 0.000 0.293 161 I C 0.138 176.289 176.117 0.057 0.000 0.987 161 I CA -0.157 61.229 61.300 0.143 0.000 1.185 161 I CB 1.717 39.799 38.000 0.137 0.000 1.341 161 I HN 0.767 nan 8.210 nan 0.000 0.455 162 S N 4.758 120.472 115.700 0.023 0.000 2.579 162 S HA 0.675 5.156 4.470 0.018 0.000 0.272 162 S C -1.093 173.388 174.600 -0.198 0.000 1.141 162 S CA -0.817 57.369 58.200 -0.023 0.000 0.843 162 S CB 1.512 64.746 63.200 0.055 0.000 1.122 162 S HN 0.278 nan 8.310 nan 0.000 0.468 163 F N 1.460 121.452 119.950 0.069 0.000 2.403 163 F HA 0.635 5.172 4.527 0.018 0.000 0.355 163 F C 0.062 175.903 175.800 0.069 0.000 1.119 163 F CA -0.633 57.418 58.000 0.084 0.000 1.007 163 F CB 1.955 40.981 39.000 0.045 0.000 1.194 163 F HN 0.682 nan 8.300 nan 0.000 0.443 164 V N 1.240 121.263 119.914 0.183 0.000 3.078 164 V HA 0.800 4.931 4.120 0.018 0.000 0.311 164 V C -0.868 175.341 176.094 0.192 0.000 1.138 164 V CA -1.337 61.035 62.300 0.121 0.000 1.007 164 V CB 2.179 33.962 31.823 -0.068 0.000 1.045 164 V HN 0.746 nan 8.190 nan 0.000 0.432 165 R N 1.555 122.187 120.500 0.221 0.000 2.778 165 R HA 0.906 5.257 4.340 0.018 0.000 0.277 165 R C 0.619 177.124 176.300 0.342 0.000 0.977 165 R CA -0.022 56.233 56.100 0.258 0.000 0.950 165 R CB 1.365 31.756 30.300 0.153 0.000 1.165 165 R HN 1.954 nan 8.270 nan 0.000 0.474 166 G N 1.543 110.558 108.800 0.358 0.000 2.627 166 G HA2 -0.412 3.559 3.960 0.018 0.000 0.312 166 G HA3 -0.412 3.559 3.960 0.018 0.000 0.312 166 G C -0.627 174.445 174.900 0.286 0.000 1.299 166 G CA 0.839 46.108 45.100 0.282 0.000 0.989 166 G HN 0.899 nan 8.290 nan 0.000 0.547 167 D N 1.626 122.111 120.400 0.141 0.000 2.342 167 D HA 0.289 4.940 4.640 0.018 0.000 0.260 167 D C 1.312 177.655 176.300 0.072 0.000 1.278 167 D CA 0.361 54.379 54.000 0.031 0.000 0.910 167 D CB -0.236 40.566 40.800 0.003 0.000 1.079 167 D HN 0.612 nan 8.370 nan 0.000 0.496 168 H N 3.223 122.296 119.070 0.004 0.000 2.467 168 H HA 0.345 4.912 4.556 0.018 0.000 0.275 168 H C 0.082 175.392 175.328 -0.030 0.000 1.131 168 H CA -0.628 55.416 56.048 -0.007 0.000 0.989 168 H CB -0.154 29.597 29.762 -0.018 0.000 1.696 168 H HN 0.500 nan 8.280 nan 0.000 0.574 169 R N 1.046 121.459 120.500 -0.145 0.000 3.651 169 R HA -0.156 4.195 4.340 0.018 0.000 0.292 169 R C -0.764 175.466 176.300 -0.117 0.000 1.161 169 R CA 1.423 57.464 56.100 -0.099 0.000 0.787 169 R CB -1.304 28.979 30.300 -0.028 0.000 1.249 169 R HN 0.713 nan 8.270 nan 0.000 0.476 170 D N -1.937 118.332 120.400 -0.219 0.000 2.723 170 D HA 0.171 4.822 4.640 0.018 0.000 0.247 170 D C 0.372 176.593 176.300 -0.133 0.000 1.134 170 D CA -0.801 53.127 54.000 -0.119 0.000 1.099 170 D CB -0.082 40.746 40.800 0.047 0.000 1.287 170 D HN -0.144 nan 8.370 nan 0.000 0.634 171 N N -1.439 117.226 118.700 -0.059 0.000 2.398 171 N HA 0.153 4.904 4.740 0.018 0.000 0.188 171 N C -0.752 174.683 175.510 -0.124 0.000 1.122 171 N CA 0.152 53.159 53.050 -0.072 0.000 0.866 171 N CB 0.369 38.841 38.487 -0.025 0.000 0.970 171 N HN 0.180 nan 8.380 nan 0.000 0.462 172 S N 1.361 116.944 115.700 -0.194 0.000 2.496 172 S HA 0.287 4.768 4.470 0.018 0.000 0.221 172 S C -2.711 171.724 174.600 -0.275 0.000 1.260 172 S CA -1.041 57.010 58.200 -0.248 0.000 1.181 172 S CB 2.158 65.106 63.200 -0.421 0.000 1.136 172 S HN 0.044 nan 8.310 nan 0.000 0.467 173 P HA 0.299 nan 4.420 nan 0.000 0.272 173 P C -0.639 176.654 177.300 -0.012 0.000 1.230 173 P CA -0.386 62.615 63.100 -0.164 0.000 0.788 173 P CB 0.426 32.084 31.700 -0.070 0.000 0.949 174 F N 1.194 121.305 119.950 0.268 0.000 2.370 174 F HA 0.131 4.669 4.527 0.017 0.000 0.324 174 F C 1.600 177.458 175.800 0.097 0.000 1.116 174 F CA -0.026 58.083 58.000 0.182 0.000 1.123 174 F CB 0.243 39.335 39.000 0.153 0.000 1.238 174 F HN 0.303 nan 8.300 nan 0.000 0.536 175 D N -0.986 119.598 120.400 0.307 0.000 2.369 175 D HA 0.365 5.016 4.640 0.018 0.000 0.211 175 D C 0.931 177.285 176.300 0.090 0.000 1.077 175 D CA 0.509 54.599 54.000 0.149 0.000 0.842 175 D CB 0.049 40.914 40.800 0.108 0.000 0.947 175 D HN 0.750 nan 8.370 nan 0.000 0.509 176 G N 0.484 109.335 108.800 0.085 0.000 2.548 176 G HA2 -0.144 3.827 3.960 0.018 0.000 0.208 176 G HA3 -0.144 3.827 3.960 0.018 0.000 0.208 176 G C -2.739 172.135 174.900 -0.044 0.000 1.308 176 G CA -0.799 44.316 45.100 0.024 0.000 0.924 176 G HN 0.168 nan 8.290 nan 0.000 0.540 177 P HA 0.455 nan 4.420 nan 0.000 0.268 177 P C 0.924 178.178 177.300 -0.076 0.000 1.204 177 P CA 2.052 65.104 63.100 -0.080 0.000 0.768 177 P CB 0.760 32.435 31.700 -0.041 0.000 0.842 178 G N 1.927 110.645 108.800 -0.137 0.000 2.584 178 G HA2 0.219 4.190 3.960 0.018 0.000 0.229 178 G HA3 0.219 4.190 3.960 0.018 0.000 0.229 178 G C 0.385 175.183 174.900 -0.171 0.000 1.320 178 G CA 0.107 45.125 45.100 -0.138 0.000 0.891 178 G HN 0.945 nan 8.290 nan 0.000 0.573 179 G N 0.457 109.198 108.800 -0.099 0.000 2.622 179 G HA2 -0.071 3.901 3.960 0.018 0.000 0.307 179 G HA3 -0.071 3.901 3.960 0.018 0.000 0.307 179 G C 0.509 175.352 174.900 -0.095 0.000 1.226 179 G CA 1.338 46.401 45.100 -0.061 0.000 0.997 179 G HN 2.663 nan 8.290 nan 0.000 0.551 180 N N 1.848 120.532 118.700 -0.027 0.000 2.472 180 N HA 0.385 5.136 4.740 0.018 0.000 0.277 180 N C 1.253 176.706 175.510 -0.095 0.000 1.081 180 N CA -0.003 53.045 53.050 -0.002 0.000 0.973 180 N CB 1.497 40.067 38.487 0.137 0.000 1.105 180 N HN 0.611 nan 8.380 nan 0.000 0.470 181 L N 0.523 121.649 121.223 -0.161 0.000 2.354 181 L HA 0.380 4.731 4.340 0.018 0.000 0.212 181 L C 1.025 177.849 176.870 -0.077 0.000 1.091 181 L CA 0.377 55.069 54.840 -0.247 0.000 0.828 181 L CB -0.238 41.633 42.059 -0.314 0.000 0.973 181 L HN 0.749 nan 8.230 nan 0.000 0.461 182 A N -0.926 121.900 122.820 0.009 0.000 2.586 182 A HA 0.643 4.974 4.320 0.018 0.000 0.290 182 A C -1.327 176.268 177.584 0.018 0.000 1.086 182 A CA -0.631 51.362 52.037 -0.072 0.000 0.665 182 A CB 1.072 19.924 19.000 -0.247 0.000 1.279 182 A HN 0.293 nan 8.150 nan 0.000 0.423 183 H N -1.349 117.708 119.070 -0.023 0.000 2.942 183 H HA 0.915 5.482 4.556 0.017 0.000 0.316 183 H C -0.482 174.609 175.328 -0.394 0.000 1.323 183 H CA -0.651 55.284 56.048 -0.189 0.000 1.144 183 H CB 1.431 31.054 29.762 -0.230 0.000 1.866 183 H HN 1.691 nan 8.280 nan 0.000 0.545 184 A N 0.314 122.950 122.820 -0.306 0.000 2.568 184 A HA 0.670 5.001 4.320 0.018 0.000 0.291 184 A C -2.125 175.031 177.584 -0.713 0.000 1.159 184 A CA -0.784 51.017 52.037 -0.393 0.000 0.679 184 A CB 1.543 20.445 19.000 -0.164 0.000 1.285 184 A HN 0.423 nan 8.150 nan 0.000 0.428 185 F N 0.456 120.319 119.950 -0.144 0.000 2.565 185 F HA 0.466 5.005 4.527 0.021 0.000 0.313 185 F C 0.608 176.344 175.800 -0.107 0.000 1.091 185 F CA -0.473 57.442 58.000 -0.141 0.000 0.915 185 F CB 2.140 41.066 39.000 -0.123 0.000 1.208 185 F HN 0.758 nan 8.300 nan 0.000 0.453 186 Q N 1.896 121.716 119.800 0.033 0.000 2.432 186 Q HA 0.292 4.644 4.340 0.018 0.000 0.264 186 Q C -2.657 173.257 176.000 -0.143 0.000 1.035 186 Q CA -1.769 53.996 55.803 -0.064 0.000 0.908 186 Q CB -0.133 28.544 28.738 -0.101 0.000 1.280 186 Q HN 0.226 nan 8.270 nan 0.000 0.455 187 P HA 0.084 nan 4.420 nan 0.000 0.264 187 P C -0.265 176.646 177.300 -0.647 0.000 1.179 187 P CA 1.051 63.620 63.100 -0.886 0.000 0.763 187 P CB 0.381 31.227 31.700 -1.423 0.000 0.806 188 G N 2.278 110.699 108.800 -0.631 0.000 2.337 188 G HA2 0.323 4.294 3.960 0.018 0.000 0.298 188 G HA3 0.323 4.294 3.960 0.018 0.000 0.298 188 G C -3.403 171.460 174.900 -0.062 0.000 1.335 188 G CA -0.877 44.060 45.100 -0.272 0.000 0.875 188 G HN 0.241 nan 8.290 nan 0.000 0.579 189 P HA 0.518 nan 4.420 nan 0.000 0.274 189 P C 1.205 178.506 177.300 0.003 0.000 1.246 189 P CA 1.408 64.528 63.100 0.033 0.000 0.795 189 P CB 1.020 32.728 31.700 0.015 0.000 1.006 190 G N 1.760 110.572 108.800 0.019 0.000 2.601 190 G HA2 -0.364 3.607 3.960 0.018 0.000 0.306 190 G HA3 -0.364 3.607 3.960 0.018 0.000 0.306 190 G C 0.974 175.853 174.900 -0.036 0.000 1.172 190 G CA 0.520 45.612 45.100 -0.014 0.000 0.966 190 G HN 0.660 nan 8.290 nan 0.000 0.542 191 I N 1.313 121.799 120.570 -0.141 0.000 3.111 191 I HA 0.424 4.605 4.170 0.018 0.000 0.272 191 I C 1.566 177.528 176.117 -0.259 0.000 1.268 191 I CA 0.703 61.828 61.300 -0.292 0.000 1.467 191 I CB -0.860 36.763 38.000 -0.628 0.000 1.087 191 I HN 0.704 nan 8.210 nan 0.000 0.467 192 G N 1.053 109.788 108.800 -0.109 0.000 2.380 192 G HA2 0.351 4.322 3.960 0.018 0.000 0.242 192 G HA3 0.351 4.322 3.960 0.018 0.000 0.242 192 G C 1.050 176.043 174.900 0.155 0.000 1.298 192 G CA 0.246 45.342 45.100 -0.007 0.000 0.878 192 G HN 0.730 nan 8.290 nan 0.000 0.542 193 G N 2.136 111.067 108.800 0.217 0.000 2.267 193 G HA2 -0.282 3.689 3.960 0.018 0.000 0.257 193 G HA3 -0.282 3.689 3.960 0.018 0.000 0.257 193 G C 0.323 175.401 174.900 0.296 0.000 0.998 193 G CA 0.472 45.813 45.100 0.402 0.000 0.620 193 G HN 0.811 nan 8.290 nan 0.000 0.529 194 D N 1.184 121.725 120.400 0.235 0.000 2.423 194 D HA 0.557 5.208 4.640 0.018 0.000 0.238 194 D C 0.510 176.844 176.300 0.055 0.000 1.142 194 D CA 1.215 55.315 54.000 0.166 0.000 0.884 194 D CB 1.227 42.109 40.800 0.138 0.000 1.199 194 D HN 0.976 nan 8.370 nan 0.000 0.438 195 A N 2.307 125.108 122.820 -0.031 0.000 2.353 195 A HA 0.469 4.800 4.320 0.018 0.000 0.299 195 A C -1.090 176.342 177.584 -0.254 0.000 1.089 195 A CA -0.691 51.211 52.037 -0.226 0.000 0.736 195 A CB 0.573 19.474 19.000 -0.166 0.000 1.195 195 A HN 0.662 nan 8.150 nan 0.000 0.447 196 H N 0.843 119.704 119.070 -0.348 0.000 2.457 196 H HA 0.600 5.166 4.556 0.018 0.000 0.335 196 H C -1.450 173.507 175.328 -0.619 0.000 1.115 196 H CA -0.450 55.399 56.048 -0.331 0.000 1.219 196 H CB 1.669 31.327 29.762 -0.174 0.000 1.471 196 H HN 0.570 nan 8.280 nan 0.000 0.491 197 F N 0.867 120.693 119.950 -0.207 0.000 2.482 197 F HA 0.111 4.649 4.527 0.018 0.000 0.331 197 F C 0.250 175.949 175.800 -0.168 0.000 1.115 197 F CA -1.063 56.777 58.000 -0.267 0.000 0.955 197 F CB 1.342 39.904 39.000 -0.729 0.000 1.136 197 F HN 0.520 nan 8.300 nan 0.000 0.452 198 D N 2.365 122.587 120.400 -0.297 0.000 2.382 198 D HA -0.014 4.637 4.640 0.018 0.000 0.259 198 D C 1.019 177.374 176.300 0.092 0.000 1.224 198 D CA 0.402 53.985 54.000 -0.694 0.000 0.894 198 D CB 1.040 41.142 40.800 -1.163 0.000 1.127 198 D HN 0.612 nan 8.370 nan 0.000 0.487 199 E N 2.456 122.741 120.200 0.142 0.000 2.208 199 E HA -0.126 4.235 4.350 0.018 0.000 0.193 199 E C 0.747 177.384 176.600 0.061 0.000 0.988 199 E CA 0.861 57.409 56.400 0.246 0.000 0.828 199 E CB 0.093 29.925 29.700 0.220 0.000 0.763 199 E HN 0.432 nan 8.360 nan 0.000 0.478 200 D N 0.496 120.881 120.400 -0.024 0.000 2.403 200 D HA -0.087 4.564 4.640 0.018 0.000 0.227 200 D C -0.086 176.122 176.300 -0.155 0.000 0.995 200 D CA 0.643 54.605 54.000 -0.063 0.000 0.928 200 D CB -0.044 40.730 40.800 -0.044 0.000 0.887 200 D HN 0.166 nan 8.370 nan 0.000 0.529 201 E N 0.200 120.232 120.200 -0.280 0.000 2.231 201 E HA 0.191 4.552 4.350 0.018 0.000 0.277 201 E C -0.113 176.156 176.600 -0.553 0.000 0.999 201 E CA -0.638 55.453 56.400 -0.515 0.000 0.827 201 E CB 0.997 30.104 29.700 -0.987 0.000 1.101 201 E HN -0.223 nan 8.360 nan 0.000 0.393 202 R N 3.983 124.252 120.500 -0.386 0.000 2.210 202 R HA 0.141 4.492 4.340 0.018 0.000 0.338 202 R C -1.153 174.957 176.300 -0.315 0.000 1.062 202 R CA -0.241 55.699 56.100 -0.266 0.000 0.902 202 R CB 0.041 30.249 30.300 -0.153 0.000 1.050 202 R HN 0.541 nan 8.270 nan 0.000 0.461 203 W N 3.076 124.371 121.300 -0.008 0.000 2.365 203 W HA 0.232 4.903 4.660 0.018 0.000 0.316 203 W C 0.708 177.199 176.519 -0.046 0.000 1.164 203 W CA -0.334 57.003 57.345 -0.013 0.000 1.204 203 W CB 1.612 31.055 29.460 -0.028 0.000 1.213 203 W HN 0.499 nan 8.180 nan 0.000 0.539 204 T N -0.760 113.927 114.554 0.223 0.000 2.906 204 T HA 0.283 4.644 4.350 0.018 0.000 0.295 204 T C 0.120 174.851 174.700 0.050 0.000 1.075 204 T CA -1.011 61.133 62.100 0.072 0.000 1.005 204 T CB 1.592 70.448 68.868 -0.019 0.000 1.136 204 T HN 0.454 nan 8.240 nan 0.000 0.498 205 N N 0.556 119.262 118.700 0.011 0.000 2.214 205 N HA 0.146 4.897 4.740 0.018 0.000 0.214 205 N C -0.057 175.425 175.510 -0.047 0.000 1.132 205 N CA -0.469 52.582 53.050 0.001 0.000 0.856 205 N CB -0.397 38.099 38.487 0.013 0.000 1.020 205 N HN 0.750 nan 8.380 nan 0.000 0.509 206 N N -0.571 118.069 118.700 -0.100 0.000 3.512 206 N HA 0.323 5.074 4.740 0.018 0.000 0.360 206 N C -0.105 175.218 175.510 -0.312 0.000 1.593 206 N CA -0.802 52.172 53.050 -0.126 0.000 0.672 206 N CB -0.357 38.160 38.487 0.051 0.000 2.105 206 N HN -0.134 nan 8.380 nan 0.000 0.645 207 F N -1.070 118.888 119.950 0.013 0.000 2.710 207 F HA 0.337 4.874 4.527 0.016 0.000 0.298 207 F C 1.205 176.969 175.800 -0.059 0.000 1.137 207 F CA -0.106 57.920 58.000 0.043 0.000 1.444 207 F CB -0.038 39.072 39.000 0.183 0.000 1.111 207 F HN 0.139 nan 8.300 nan 0.000 0.580 208 R N 1.554 122.088 120.500 0.057 0.000 2.784 208 R HA 0.004 4.355 4.340 0.018 0.000 0.266 208 R C 0.245 176.458 176.300 -0.145 0.000 1.044 208 R CA -0.086 55.997 56.100 -0.029 0.000 1.151 208 R CB 0.111 30.389 30.300 -0.036 0.000 1.037 208 R HN -0.036 nan 8.270 nan 0.000 0.478 209 E N 3.885 123.927 120.200 -0.263 0.000 3.025 209 E HA -0.208 4.153 4.350 0.018 0.000 0.248 209 E C -0.640 175.568 176.600 -0.654 0.000 0.938 209 E CA 1.216 57.239 56.400 -0.629 0.000 0.958 209 E CB -0.297 28.867 29.700 -0.892 0.000 0.898 209 E HN 0.592 nan 8.360 nan 0.000 0.537 210 Y N -0.240 119.905 120.300 -0.258 0.000 2.916 210 Y HA -0.261 4.298 4.550 0.016 0.000 0.095 210 Y C 0.798 176.690 175.900 -0.013 0.000 2.013 210 Y CA -0.213 57.630 58.100 -0.428 0.000 1.039 210 Y CB -1.234 36.774 38.460 -0.754 0.000 1.689 210 Y HN 0.489 nan 8.280 nan 0.000 0.322 211 N N 2.815 121.641 118.700 0.209 0.000 2.452 211 N HA 0.064 4.815 4.740 0.018 0.000 0.266 211 N C 0.782 176.498 175.510 0.344 0.000 1.175 211 N CA -0.155 52.943 53.050 0.080 0.000 0.945 211 N CB 1.158 39.342 38.487 -0.506 0.000 1.063 211 N HN 0.642 nan 8.380 nan 0.000 0.472 212 L N 5.297 126.708 121.223 0.313 0.000 2.083 212 L HA -0.135 4.216 4.340 0.018 0.000 0.209 212 L C 2.143 179.043 176.870 0.050 0.000 1.083 212 L CA 1.947 56.848 54.840 0.101 0.000 0.752 212 L CB -1.113 40.893 42.059 -0.087 0.000 0.899 212 L HN 0.764 nan 8.230 nan 0.000 0.433 213 H N -0.913 118.181 119.070 0.039 0.000 2.389 213 H HA -0.094 4.474 4.556 0.019 0.000 0.299 213 H C 2.339 177.739 175.328 0.120 0.000 1.081 213 H CA 1.586 57.660 56.048 0.043 0.000 1.345 213 H CB 0.023 29.827 29.762 0.070 0.000 1.393 213 H HN 0.106 nan 8.280 nan 0.000 0.520 214 R N 0.307 120.879 120.500 0.119 0.000 2.070 214 R HA -0.076 4.275 4.340 0.018 0.000 0.233 214 R C 2.387 178.798 176.300 0.185 0.000 1.137 214 R CA 1.341 57.523 56.100 0.138 0.000 0.945 214 R CB -0.774 29.746 30.300 0.366 0.000 0.845 214 R HN 0.353 nan 8.270 nan 0.000 0.430 215 V N 1.116 121.224 119.914 0.323 0.000 2.295 215 V HA -0.219 3.912 4.120 0.018 0.000 0.246 215 V C 2.572 178.883 176.094 0.361 0.000 1.049 215 V CA 1.867 64.401 62.300 0.390 0.000 1.024 215 V CB -0.990 31.158 31.823 0.541 0.000 0.648 215 V HN 0.389 nan 8.190 nan 0.000 0.447 216 A N 0.119 123.084 122.820 0.243 0.000 1.908 216 A HA -0.151 4.180 4.320 0.018 0.000 0.218 216 A C 2.430 180.051 177.584 0.062 0.000 1.181 216 A CA 2.193 54.338 52.037 0.180 0.000 0.627 216 A CB -0.797 18.133 19.000 -0.116 0.000 0.818 216 A HN 0.586 nan 8.150 nan 0.000 0.445 217 A N -0.991 121.826 122.820 -0.006 0.000 1.933 217 A HA -0.164 4.167 4.320 0.018 0.000 0.218 217 A C 2.000 179.739 177.584 0.257 0.000 1.175 217 A CA 2.096 54.155 52.037 0.036 0.000 0.628 217 A CB -0.834 18.061 19.000 -0.175 0.000 0.814 217 A HN 0.824 nan 8.150 nan 0.000 0.444 218 H N -0.804 118.345 119.070 0.132 0.000 2.276 218 H HA -0.085 4.482 4.556 0.019 0.000 0.301 218 H C 2.076 177.432 175.328 0.047 0.000 1.073 218 H CA 1.868 57.995 56.048 0.132 0.000 1.311 218 H CB -0.027 29.828 29.762 0.154 0.000 1.379 218 H HN 0.317 nan 8.280 nan 0.000 0.494 219 E N 0.334 120.665 120.200 0.219 0.000 2.070 219 E HA -0.131 4.230 4.350 0.018 0.000 0.197 219 E C 2.109 178.667 176.600 -0.070 0.000 1.004 219 E CA 0.814 57.270 56.400 0.093 0.000 0.805 219 E CB -0.415 29.251 29.700 -0.056 0.000 0.744 219 E HN 0.377 nan 8.360 nan 0.000 0.451 220 L N -0.164 120.984 121.223 -0.126 0.000 2.362 220 L HA -0.002 4.349 4.340 0.018 0.000 0.219 220 L C 2.109 178.702 176.870 -0.461 0.000 1.134 220 L CA 1.558 56.224 54.840 -0.290 0.000 0.807 220 L CB -1.225 40.509 42.059 -0.542 0.000 0.927 220 L HN 0.178 nan 8.230 nan 0.000 0.447 221 G N -1.672 106.815 108.800 -0.522 0.000 2.402 221 G HA2 -0.247 3.724 3.960 0.018 0.000 0.216 221 G HA3 -0.247 3.724 3.960 0.018 0.000 0.216 221 G C 1.510 176.050 174.900 -0.601 0.000 1.162 221 G CA 0.398 44.962 45.100 -0.894 0.000 0.777 221 G HN 0.422 nan 8.290 nan 0.000 0.539 222 H N 0.828 119.686 119.070 -0.353 0.000 2.421 222 H HA 0.011 4.578 4.556 0.017 0.000 0.298 222 H C 2.874 178.107 175.328 -0.158 0.000 1.087 222 H CA 1.304 57.192 56.048 -0.267 0.000 1.330 222 H CB -0.238 29.361 29.762 -0.270 0.000 1.388 222 H HN 0.276 nan 8.280 nan 0.000 0.526 223 S N 0.377 116.082 115.700 0.008 0.000 2.442 223 S HA -0.027 4.454 4.470 0.018 0.000 0.236 223 S C 2.124 176.928 174.600 0.341 0.000 1.007 223 S CA 0.543 58.837 58.200 0.157 0.000 0.965 223 S CB 0.008 63.300 63.200 0.153 0.000 0.773 223 S HN 0.296 nan 8.310 nan 0.000 0.504 224 L N -0.456 120.866 121.223 0.165 0.000 2.616 224 L HA 0.338 4.689 4.340 0.018 0.000 0.229 224 L C 1.639 178.622 176.870 0.189 0.000 1.110 224 L CA 0.437 55.489 54.840 0.352 0.000 0.884 224 L CB 0.216 42.380 42.059 0.174 0.000 1.115 224 L HN 0.459 nan 8.230 nan 0.000 0.481 225 G N -0.141 108.651 108.800 -0.013 0.000 2.273 225 G HA2 -0.152 3.819 3.960 0.018 0.000 0.162 225 G HA3 -0.152 3.819 3.960 0.018 0.000 0.162 225 G C 0.053 174.889 174.900 -0.106 0.000 1.006 225 G CA -0.662 44.386 45.100 -0.088 0.000 0.704 225 G HN 0.056 nan 8.290 nan 0.000 0.487 226 L N 2.378 123.514 121.223 -0.146 0.000 2.417 226 L HA 0.563 4.914 4.340 0.018 0.000 0.268 226 L C 1.448 178.252 176.870 -0.110 0.000 1.158 226 L CA 0.166 54.908 54.840 -0.163 0.000 0.819 226 L CB 1.311 43.208 42.059 -0.269 0.000 1.112 226 L HN 0.445 nan 8.230 nan 0.000 0.458 227 S N 0.253 115.909 115.700 -0.074 0.000 2.690 227 S HA 0.364 4.845 4.470 0.018 0.000 0.285 227 S C -0.211 174.378 174.600 -0.018 0.000 1.135 227 S CA -0.810 57.370 58.200 -0.034 0.000 1.020 227 S CB 0.561 63.749 63.200 -0.020 0.000 1.159 227 S HN 0.537 nan 8.310 nan 0.000 0.534 228 H N 0.041 119.189 119.070 0.132 0.000 2.629 228 H HA 0.440 5.009 4.556 0.023 0.000 0.357 228 H C 0.315 175.707 175.328 0.105 0.000 1.121 228 H CA 0.151 56.275 56.048 0.126 0.000 1.406 228 H CB 0.888 30.727 29.762 0.128 0.000 1.456 228 H HN 0.561 nan 8.280 nan 0.000 0.579 229 S N 0.263 116.142 115.700 0.298 0.000 2.646 229 S HA 0.057 4.538 4.470 0.018 0.000 0.276 229 S C 1.343 176.128 174.600 0.308 0.000 1.222 229 S CA -0.302 58.043 58.200 0.242 0.000 1.014 229 S CB 0.802 64.132 63.200 0.216 0.000 0.991 229 S HN 0.840 nan 8.310 nan 0.000 0.533 230 T N -0.228 114.460 114.554 0.224 0.000 3.054 230 T HA 0.107 4.468 4.350 0.018 0.000 0.259 230 T C 0.514 175.302 174.700 0.147 0.000 1.092 230 T CA 0.083 62.319 62.100 0.226 0.000 1.121 230 T CB -0.269 68.677 68.868 0.131 0.000 0.912 230 T HN 0.592 nan 8.240 nan 0.000 0.489 231 D N 1.204 121.649 120.400 0.076 0.000 2.401 231 D HA 0.068 4.719 4.640 0.018 0.000 0.254 231 D C 0.942 177.063 176.300 -0.298 0.000 1.192 231 D CA -0.146 53.816 54.000 -0.064 0.000 0.885 231 D CB 0.841 41.634 40.800 -0.012 0.000 1.147 231 D HN 0.239 nan 8.370 nan 0.000 0.478 232 I N 3.250 123.491 120.570 -0.549 0.000 2.394 232 I HA -0.098 4.083 4.170 0.018 0.000 0.251 232 I C 1.843 177.679 176.117 -0.468 0.000 1.136 232 I CA 1.057 61.762 61.300 -0.992 0.000 1.425 232 I CB 0.203 37.806 38.000 -0.661 0.000 1.079 232 I HN 0.510 nan 8.210 nan 0.000 0.425 233 G N 0.328 108.989 108.800 -0.232 0.000 3.042 233 G HA2 0.386 4.357 3.960 0.018 0.000 0.212 233 G HA3 0.386 4.357 3.960 0.018 0.000 0.212 233 G C 0.539 175.411 174.900 -0.046 0.000 1.166 233 G CA 0.330 45.363 45.100 -0.112 0.000 0.767 233 G HN 0.441 nan 8.290 nan 0.000 0.546 234 A N -0.245 122.566 122.820 -0.015 0.000 2.287 234 A HA 0.589 4.920 4.320 0.018 0.000 0.273 234 A C 1.231 178.893 177.584 0.131 0.000 1.091 234 A CA -0.529 51.546 52.037 0.063 0.000 0.817 234 A CB 0.799 19.859 19.000 0.101 0.000 1.069 234 A HN 0.277 nan 8.150 nan 0.000 0.492 235 L N 0.580 121.885 121.223 0.136 0.000 2.156 235 L HA 0.012 4.363 4.340 0.018 0.000 0.208 235 L C 1.650 178.737 176.870 0.361 0.000 1.095 235 L CA 1.679 56.632 54.840 0.188 0.000 0.770 235 L CB -0.299 41.826 42.059 0.110 0.000 0.914 235 L HN 0.623 nan 8.230 nan 0.000 0.439 236 M N -0.957 118.829 119.600 0.310 0.000 2.633 236 M HA 0.040 4.531 4.480 0.018 0.000 0.226 236 M C -0.309 176.291 176.300 0.500 0.000 1.137 236 M CA -0.102 55.372 55.300 0.291 0.000 1.020 236 M CB -1.371 31.278 32.600 0.083 0.000 1.675 236 M HN 0.125 nan 8.290 nan 0.000 0.500 237 Y N 3.305 123.774 120.300 0.281 0.000 2.377 237 Y HA 0.158 4.713 4.550 0.008 0.000 0.330 237 Y C -1.298 174.637 175.900 0.059 0.000 1.108 237 Y CA -1.766 56.419 58.100 0.142 0.000 1.308 237 Y CB 0.743 39.240 38.460 0.062 0.000 1.216 237 Y HN 0.081 nan 8.280 nan 0.000 0.518 238 P HA -0.113 nan 4.420 nan 0.000 0.223 238 P C 0.220 177.309 177.300 -0.352 0.000 1.151 238 P CA 0.762 63.535 63.100 -0.544 0.000 0.787 238 P CB 0.259 31.472 31.700 -0.812 0.000 0.788 239 S N -0.215 115.320 115.700 -0.275 0.000 2.510 239 S HA 0.080 4.561 4.470 0.018 0.000 0.279 239 S C -0.521 174.142 174.600 0.105 0.000 1.284 239 S CA -0.533 57.663 58.200 -0.007 0.000 1.059 239 S CB -0.562 62.731 63.200 0.154 0.000 0.901 239 S HN 0.047 nan 8.310 nan 0.000 0.491 240 Y N 5.467 125.783 120.300 0.026 0.000 2.605 240 Y HA 0.326 4.885 4.550 0.016 0.000 0.336 240 Y C 0.430 176.421 175.900 0.153 0.000 1.111 240 Y CA 0.181 58.334 58.100 0.090 0.000 1.422 240 Y CB 0.042 38.564 38.460 0.104 0.000 1.193 240 Y HN 0.645 nan 8.280 nan 0.000 0.526 241 T N 4.230 118.523 114.554 -0.434 0.000 2.933 241 T HA 0.481 4.842 4.350 0.018 0.000 0.305 241 T C -1.456 173.053 174.700 -0.318 0.000 1.092 241 T CA -0.731 61.185 62.100 -0.307 0.000 1.008 241 T CB 1.371 70.196 68.868 -0.073 0.000 1.102 241 T HN 0.493 nan 8.240 nan 0.000 0.469 242 F N 3.139 122.888 119.950 -0.335 0.000 2.577 242 F HA 0.535 5.072 4.527 0.016 0.000 0.344 242 F C 0.253 176.048 175.800 -0.009 0.000 1.145 242 F CA -0.775 57.119 58.000 -0.177 0.000 0.996 242 F CB 1.836 40.761 39.000 -0.125 0.000 1.248 242 F HN 0.743 nan 8.300 nan 0.000 0.447 243 S N 3.731 119.171 115.700 -0.434 0.000 2.457 243 S HA 0.597 5.078 4.470 0.018 0.000 0.237 243 S C 0.813 175.180 174.600 -0.388 0.000 1.213 243 S CA -0.083 57.953 58.200 -0.274 0.000 1.218 243 S CB 0.121 63.232 63.200 -0.148 0.000 0.922 243 S HN 1.550 nan 8.310 nan 0.000 0.488 244 G N 2.144 110.468 108.800 -0.792 0.000 3.031 244 G HA2 -0.293 3.678 3.960 0.018 0.000 0.289 244 G HA3 -0.293 3.678 3.960 0.018 0.000 0.289 244 G C -0.355 174.185 174.900 -0.599 0.000 1.393 244 G CA 0.275 45.031 45.100 -0.575 0.000 1.010 244 G HN 0.621 nan 8.290 nan 0.000 0.579 245 D N 1.477 121.717 120.400 -0.266 0.000 2.345 245 D HA 0.437 5.088 4.640 0.018 0.000 0.247 245 D C 0.677 176.887 176.300 -0.150 0.000 1.108 245 D CA 0.578 54.494 54.000 -0.140 0.000 0.894 245 D CB 1.426 42.186 40.800 -0.067 0.000 1.203 245 D HN 1.104 nan 8.370 nan 0.000 0.430 246 V N 2.189 122.070 119.914 -0.056 0.000 2.333 246 V HA 0.508 4.639 4.120 0.018 0.000 0.274 246 V C -0.695 175.350 176.094 -0.081 0.000 1.028 246 V CA -0.488 61.766 62.300 -0.076 0.000 0.851 246 V CB 1.222 32.986 31.823 -0.098 0.000 1.000 246 V HN 0.371 nan 8.190 nan 0.000 0.456 247 Q N 4.412 124.152 119.800 -0.101 0.000 2.413 247 Q HA 0.581 4.932 4.340 0.018 0.000 0.276 247 Q C -0.896 175.020 176.000 -0.139 0.000 1.099 247 Q CA -0.783 54.951 55.803 -0.115 0.000 0.814 247 Q CB 2.929 31.618 28.738 -0.082 0.000 1.379 247 Q HN 0.884 nan 8.270 nan 0.000 0.436 248 L N 1.493 122.605 121.223 -0.186 0.000 2.361 248 L HA 0.363 4.714 4.340 0.018 0.000 0.278 248 L C 0.622 177.440 176.870 -0.085 0.000 1.113 248 L CA -0.317 54.412 54.840 -0.185 0.000 0.849 248 L CB 0.440 42.333 42.059 -0.277 0.000 1.155 248 L HN 0.602 nan 8.230 nan 0.000 0.452 249 A N 2.881 125.676 122.820 -0.041 0.000 2.249 249 A HA 0.481 4.812 4.320 0.018 0.000 0.281 249 A C 1.218 178.805 177.584 0.005 0.000 1.127 249 A CA 0.547 52.575 52.037 -0.015 0.000 0.833 249 A CB 0.258 19.257 19.000 -0.003 0.000 1.140 249 A HN 0.817 nan 8.150 nan 0.000 0.502 250 Q N -1.190 118.616 119.800 0.009 0.000 2.077 250 Q HA -0.215 4.136 4.340 0.018 0.000 0.206 250 Q C 1.871 177.896 176.000 0.041 0.000 0.989 250 Q CA 3.538 59.353 55.803 0.021 0.000 0.853 250 Q CB -2.094 nan 28.738 nan 0.000 0.907 250 Q HN 1.268 nan 8.270 nan 0.000 0.418 251 D N 0.966 121.394 120.400 0.047 0.000 2.178 251 D HA -0.172 4.479 4.640 0.018 0.000 0.202 251 D C 1.792 178.152 176.300 0.099 0.000 0.974 251 D CA 1.153 55.193 54.000 0.067 0.000 0.841 251 D CB -0.510 nan 40.800 nan 0.000 0.953 251 D HN 0.674 nan 8.370 nan 0.000 0.478 252 D N -0.057 120.409 120.400 0.110 0.000 2.117 252 D HA -0.037 4.614 4.640 0.018 0.000 0.198 252 D C 2.271 178.702 176.300 0.219 0.000 0.982 252 D CA 0.541 54.653 54.000 0.185 0.000 0.828 252 D CB -0.108 40.769 40.800 0.128 0.000 0.967 252 D HN 0.548 nan 8.370 nan 0.000 0.464 253 I N 1.676 122.320 120.570 0.123 0.000 2.193 253 I HA -0.200 3.981 4.170 0.018 0.000 0.240 253 I C 2.667 178.864 176.117 0.134 0.000 1.084 253 I CA 1.711 63.085 61.300 0.123 0.000 1.365 253 I CB -0.759 37.277 38.000 0.060 0.000 1.064 253 I HN -0.026 nan 8.210 nan 0.000 0.410 254 D N 0.705 121.164 120.400 0.097 0.000 2.218 254 D HA -0.063 4.588 4.640 0.018 0.000 0.204 254 D C 2.232 178.582 176.300 0.083 0.000 0.976 254 D CA 1.312 55.360 54.000 0.079 0.000 0.853 254 D CB -0.988 nan 40.800 nan 0.000 0.939 254 D HN 0.509 nan 8.370 nan 0.000 0.481 255 G N -0.014 108.845 108.800 0.100 0.000 2.404 255 G HA2 0.089 4.060 3.960 0.018 0.000 0.213 255 G HA3 0.089 4.060 3.960 0.018 0.000 0.213 255 G C 1.650 176.599 174.900 0.083 0.000 1.189 255 G CA 0.896 46.042 45.100 0.077 0.000 0.796 255 G HN 0.478 nan 8.290 nan 0.000 0.532 256 I N 0.460 121.128 120.570 0.163 0.000 2.546 256 I HA -0.031 4.150 4.170 0.018 0.000 0.255 256 I C 2.659 178.920 176.117 0.240 0.000 1.163 256 I CA 1.029 62.458 61.300 0.215 0.000 1.457 256 I CB -0.034 38.189 38.000 0.372 0.000 1.092 256 I HN 0.193 nan 8.210 nan 0.000 0.434 257 Q N -0.259 119.655 119.800 0.190 0.000 2.245 257 Q HA -0.018 4.333 4.340 0.018 0.000 0.201 257 Q C 2.245 178.301 176.000 0.094 0.000 0.955 257 Q CA 1.081 56.980 55.803 0.160 0.000 0.870 257 Q CB -0.137 28.677 28.738 0.127 0.000 0.945 257 Q HN 0.625 nan 8.270 nan 0.000 0.461 258 A N 0.697 123.548 122.820 0.051 0.000 2.015 258 A HA -0.115 4.216 4.320 0.018 0.000 0.219 258 A C 1.906 179.452 177.584 -0.063 0.000 1.163 258 A CA 0.879 52.917 52.037 0.002 0.000 0.646 258 A CB -0.349 18.650 19.000 -0.002 0.000 0.806 258 A HN 0.277 nan 8.150 nan 0.000 0.448 259 I N -2.561 117.928 120.570 -0.135 0.000 2.406 259 I HA -0.078 4.103 4.170 0.018 0.000 0.249 259 I C 1.683 177.492 176.117 -0.514 0.000 1.122 259 I CA 0.850 61.911 61.300 -0.398 0.000 1.431 259 I CB -0.208 37.420 38.000 -0.620 0.000 1.087 259 I HN 0.381 nan 8.210 nan 0.000 0.424 260 Y N -0.377 119.955 120.300 0.053 0.000 2.915 260 Y HA 0.652 5.213 4.550 0.018 0.000 0.244 260 Y C 1.233 177.161 175.900 0.046 0.000 1.600 260 Y CA -0.133 57.999 58.100 0.054 0.000 1.161 260 Y CB -0.743 37.758 38.460 0.069 0.000 1.151 260 Y HN -0.152 nan 8.280 nan 0.000 0.603 261 G N -0.584 108.371 108.800 0.259 0.000 3.354 261 G HA2 0.642 4.613 3.960 0.018 0.000 0.174 261 G HA3 0.642 4.613 3.960 0.018 0.000 0.174 261 G C -1.397 173.576 174.900 0.122 0.000 1.140 261 G CA -0.034 45.152 45.100 0.143 0.000 0.897 261 G HN 0.557 nan 8.290 nan 0.000 0.685 262 R N -1.581 118.970 120.500 0.084 0.000 2.633 262 R HA 0.843 5.194 4.340 0.018 0.000 0.255 262 R C 0.011 176.337 176.300 0.044 0.000 1.106 262 R CA 0.632 56.773 56.100 0.068 0.000 0.959 262 R CB 0.140 nan 30.300 nan 0.000 1.259 262 R HN 2.040 nan 8.270 nan 0.000 0.453 263 S N 0.000 115.721 115.700 0.036 0.000 2.498 263 S HA 0.000 4.481 4.470 0.018 0.000 0.327 263 S CA 0.000 58.213 58.200 0.021 0.000 1.107 263 S CB 0.000 nan 63.200 nan 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517