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 1w9q_1_A DATA FIRST_RESID 111 DATA SEQUENCE DPREVILCKD QDGKIGLRLK SIDNGIFVQL VQANSPASLV GLRFGDQVLQ DATA SEQUENCE INGENCAGWS SDKAHKVLKQ AFGEKITMTI RDRPFERTIT MHKDSTGHVG DATA SEQUENCE FIFKNGKITS IVKDSSAARN GLLTEHNICE INGQNVIGLK DSQIADILST DATA SEQUENCE SGTVVTITIM PAF 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 111 D HA 0.000 nan 4.640 nan 0.000 0.175 111 D C 0.000 176.279 176.300 -0.035 0.000 2.045 111 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 111 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 112 P HA 0.347 nan 4.420 nan 0.000 0.272 112 P C -0.353 176.925 177.300 -0.035 0.000 1.223 112 P CA -0.387 62.685 63.100 -0.047 0.000 0.784 112 P CB 0.659 32.324 31.700 -0.058 0.000 0.923 113 R N 0.080 120.561 120.500 -0.033 0.000 2.803 113 R HA 0.559 4.899 4.340 0.001 0.000 0.276 113 R C -0.760 175.526 176.300 -0.022 0.000 0.978 113 R CA -0.929 55.157 56.100 -0.023 0.000 0.939 113 R CB 1.735 32.026 30.300 -0.016 0.000 1.179 113 R HN 0.421 nan 8.270 nan 0.000 0.472 114 E N 2.004 122.195 120.200 -0.016 0.000 2.216 114 E HA 0.352 4.703 4.350 0.001 0.000 0.279 114 E C -0.817 175.780 176.600 -0.005 0.000 0.997 114 E CA -1.000 55.393 56.400 -0.012 0.000 0.817 114 E CB 1.778 31.472 29.700 -0.009 0.000 1.096 114 E HN 0.501 nan 8.360 nan 0.000 0.393 115 V N 1.841 121.754 119.914 -0.002 0.000 2.769 115 V HA 0.666 4.786 4.120 0.001 0.000 0.312 115 V C -0.449 175.651 176.094 0.009 0.000 1.061 115 V CA -0.850 61.453 62.300 0.005 0.000 0.931 115 V CB 1.505 33.333 31.823 0.008 0.000 1.010 115 V HN 0.602 nan 8.190 nan 0.000 0.433 116 I N 3.952 124.530 120.570 0.012 0.000 2.466 116 I HA 0.650 4.820 4.170 0.001 0.000 0.289 116 I C -1.180 174.948 176.117 0.018 0.000 1.026 116 I CA -0.485 60.825 61.300 0.016 0.000 1.078 116 I CB 1.900 39.909 38.000 0.015 0.000 1.249 116 I HN 0.466 nan 8.210 nan 0.000 0.429 117 L N 5.600 126.836 121.223 0.021 0.000 2.388 117 L HA 0.558 4.898 4.340 0.001 0.000 0.264 117 L C -0.895 175.989 176.870 0.023 0.000 0.998 117 L CA -0.277 54.576 54.840 0.022 0.000 0.817 117 L CB 1.974 44.048 42.059 0.025 0.000 1.338 117 L HN 0.551 nan 8.230 nan 0.000 0.414 118 C N 1.480 120.792 119.300 0.021 0.000 2.319 118 C HA 0.557 5.018 4.460 0.001 0.000 0.335 118 C C 0.218 175.219 174.990 0.019 0.000 1.274 118 C CA -1.177 57.853 59.018 0.021 0.000 1.806 118 C CB 0.494 28.245 27.740 0.019 0.000 2.329 118 C HN 0.774 nan 8.230 nan 0.000 0.524 119 K N 2.172 122.583 120.400 0.019 0.000 2.237 119 K HA 0.457 4.777 4.320 0.001 0.000 0.270 119 K C 0.145 176.753 176.600 0.013 0.000 1.015 119 K CA -0.338 55.958 56.287 0.015 0.000 0.949 119 K CB 0.648 33.156 32.500 0.013 0.000 0.976 119 K HN 0.712 nan 8.250 nan 0.000 0.472 120 D N 0.826 121.231 120.400 0.009 0.000 2.325 120 D HA -0.134 4.506 4.640 0.001 0.000 0.262 120 D C 0.881 177.185 176.300 0.007 0.000 1.263 120 D CA 0.025 54.029 54.000 0.008 0.000 1.020 120 D CB 0.216 41.019 40.800 0.005 0.000 1.117 120 D HN 0.719 nan 8.370 nan 0.000 0.545 121 Q N -1.317 118.487 119.800 0.006 0.000 2.226 121 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 121 Q C 0.400 176.402 176.000 0.003 0.000 0.975 121 Q CA 1.287 57.093 55.803 0.006 0.000 0.866 121 Q CB 0.036 28.777 28.738 0.005 0.000 0.915 121 Q HN 0.405 nan 8.270 nan 0.000 0.440 122 D N -1.330 119.069 120.400 -0.001 0.000 2.328 122 D HA 0.106 4.746 4.640 0.001 0.000 0.226 122 D C 0.702 176.997 176.300 -0.009 0.000 1.066 122 D CA 0.810 54.807 54.000 -0.006 0.000 0.861 122 D CB 0.406 41.200 40.800 -0.009 0.000 0.912 122 D HN 0.433 nan 8.370 nan 0.000 0.521 123 G N 1.045 109.842 108.800 -0.004 0.000 2.143 123 G HA2 -0.306 3.655 3.960 0.001 0.000 0.248 123 G HA3 -0.306 3.655 3.960 0.001 0.000 0.248 123 G C 0.310 175.207 174.900 -0.006 0.000 0.991 123 G CA 0.045 45.141 45.100 -0.006 0.000 0.689 123 G HN 0.294 nan 8.290 nan 0.000 0.522 124 K N -0.207 120.190 120.400 -0.005 0.000 2.123 124 K HA 0.649 4.969 4.320 0.001 0.000 0.259 124 K C 1.384 177.987 176.600 0.005 0.000 0.960 124 K CA -0.303 55.981 56.287 -0.005 0.000 0.872 124 K CB 1.433 33.925 32.500 -0.014 0.000 1.079 124 K HN 0.360 nan 8.250 nan 0.000 0.440 125 I N -2.367 118.210 120.570 0.011 0.000 4.154 125 I HA 0.300 4.470 4.170 0.001 0.000 0.334 125 I C 0.640 176.770 176.117 0.021 0.000 1.371 125 I CA -0.298 61.014 61.300 0.019 0.000 1.110 125 I CB 0.798 38.816 38.000 0.029 0.000 1.085 125 I HN 0.789 nan 8.210 nan 0.000 0.398 126 G N 2.302 111.111 108.800 0.014 0.000 2.207 126 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 126 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 126 G C -0.797 174.121 174.900 0.030 0.000 1.053 126 G CA -0.119 44.991 45.100 0.016 0.000 0.764 126 G HN 0.249 nan 8.290 nan 0.000 0.495 127 L N -0.146 121.096 121.223 0.032 0.000 2.381 127 L HA 0.856 5.196 4.340 0.001 0.000 0.268 127 L C 0.140 177.045 176.870 0.058 0.000 0.997 127 L CA -1.271 53.609 54.840 0.066 0.000 0.818 127 L CB 1.858 43.972 42.059 0.091 0.000 1.310 127 L HN 0.310 nan 8.230 nan 0.000 0.416 128 R N 3.739 124.308 120.500 0.114 0.000 2.637 128 R HA 0.807 5.148 4.340 0.001 0.000 0.291 128 R C -1.619 174.879 176.300 0.331 0.000 0.963 128 R CA -0.635 55.581 56.100 0.193 0.000 0.901 128 R CB 1.367 31.737 30.300 0.116 0.000 1.160 128 R HN 0.668 nan 8.270 nan 0.000 0.457 129 L N 2.222 123.772 121.223 0.546 0.000 2.303 129 L HA 0.629 4.970 4.340 0.001 0.000 0.266 129 L C -0.575 176.393 176.870 0.163 0.000 1.011 129 L CA -0.959 54.032 54.840 0.250 0.000 0.818 129 L CB 2.078 44.201 42.059 0.106 0.000 1.326 129 L HN 0.531 nan 8.230 nan 0.000 0.435 130 K N 0.472 120.966 120.400 0.157 0.000 2.501 130 K HA 0.379 4.699 4.320 0.001 0.000 0.252 130 K C -1.270 175.438 176.600 0.179 0.000 0.934 130 K CA -0.404 55.973 56.287 0.150 0.000 0.797 130 K CB 2.250 34.854 32.500 0.173 0.000 1.270 130 K HN 0.528 nan 8.250 nan 0.000 0.431 131 S N 4.694 120.472 115.700 0.129 0.000 2.489 131 S HA 0.487 4.958 4.470 0.001 0.000 0.277 131 S C -0.436 174.251 174.600 0.144 0.000 1.230 131 S CA -0.480 57.809 58.200 0.147 0.000 1.053 131 S CB -0.025 63.232 63.200 0.095 0.000 0.955 131 S HN 0.477 nan 8.310 nan 0.000 0.488 132 I N 3.799 124.503 120.570 0.223 0.000 2.512 132 I HA 0.291 4.462 4.170 0.001 0.000 0.287 132 I C -0.715 175.477 176.117 0.125 0.000 1.069 132 I CA -0.671 60.676 61.300 0.079 0.000 1.056 132 I CB 1.965 39.883 38.000 -0.137 0.000 1.229 132 I HN 0.537 nan 8.210 nan 0.000 0.429 133 D N 4.831 125.232 120.400 0.001 0.000 2.751 133 D HA -0.233 4.408 4.640 0.001 0.000 0.233 133 D C 0.326 176.665 176.300 0.066 0.000 1.149 133 D CA 0.982 54.986 54.000 0.007 0.000 0.682 133 D CB -0.948 39.847 40.800 -0.008 0.000 1.068 133 D HN 0.829 nan 8.370 nan 0.000 0.429 134 N N -2.356 116.383 118.700 0.065 0.000 2.800 134 N HA -0.176 4.565 4.740 0.001 0.000 0.250 134 N C 0.652 176.182 175.510 0.034 0.000 1.078 134 N CA 1.523 54.601 53.050 0.047 0.000 0.804 134 N CB -1.099 37.399 38.487 0.019 0.000 1.135 134 N HN 0.574 nan 8.380 nan 0.000 0.565 135 G N -0.407 108.459 108.800 0.110 0.000 2.597 135 G HA2 0.748 4.708 3.960 0.001 0.000 0.317 135 G HA3 0.748 4.708 3.960 0.001 0.000 0.317 135 G C -0.417 174.487 174.900 0.008 0.000 1.230 135 G CA -0.427 44.673 45.100 0.001 0.000 0.996 135 G HN 0.088 nan 8.290 nan 0.000 0.490 136 I N 0.194 120.606 120.570 -0.263 0.000 2.465 136 I HA 0.507 4.677 4.170 0.001 0.000 0.291 136 I C -1.193 174.667 176.117 -0.429 0.000 1.014 136 I CA -0.601 60.611 61.300 -0.148 0.000 1.093 136 I CB 1.488 39.436 38.000 -0.087 0.000 1.267 136 I HN 0.261 nan 8.210 nan 0.000 0.431 137 F N 4.337 124.301 119.950 0.024 0.000 2.563 137 F HA 0.448 4.976 4.527 0.001 0.000 0.316 137 F C 0.256 176.075 175.800 0.032 0.000 1.076 137 F CA -1.013 56.998 58.000 0.017 0.000 0.921 137 F CB 1.884 40.891 39.000 0.011 0.000 1.209 137 F HN -0.025 nan 8.300 nan 0.000 0.462 138 V N 2.573 122.600 119.914 0.188 0.000 2.529 138 V HA 0.006 4.127 4.120 0.001 0.000 0.292 138 V C 0.421 176.646 176.094 0.219 0.000 1.028 138 V CA 0.357 62.761 62.300 0.173 0.000 1.074 138 V CB 1.150 33.054 31.823 0.135 0.000 0.958 138 V HN 0.860 nan 8.190 nan 0.000 0.481 139 Q N 4.491 124.464 119.800 0.288 0.000 2.471 139 Q HA 0.309 4.649 4.340 0.001 0.000 0.241 139 Q C -0.203 176.032 176.000 0.391 0.000 0.886 139 Q CA 0.744 56.797 55.803 0.417 0.000 0.953 139 Q CB 0.581 29.500 28.738 0.302 0.000 1.108 139 Q HN 0.546 nan 8.270 nan 0.000 0.575 140 L N 1.183 122.552 121.223 0.244 0.000 2.493 140 L HA 0.560 4.900 4.340 0.001 0.000 0.265 140 L C -1.703 175.241 176.870 0.124 0.000 0.954 140 L CA -0.791 54.139 54.840 0.151 0.000 0.844 140 L CB 2.181 44.294 42.059 0.090 0.000 1.302 140 L HN -0.124 nan 8.230 nan 0.000 0.405 141 V N 4.672 124.648 119.914 0.102 0.000 2.378 141 V HA 0.392 4.512 4.120 0.001 0.000 0.288 141 V C 0.131 176.255 176.094 0.049 0.000 1.016 141 V CA -0.682 61.665 62.300 0.080 0.000 0.840 141 V CB 1.723 33.600 31.823 0.090 0.000 0.994 141 V HN 0.730 nan 8.190 nan 0.000 0.431 142 Q N 2.516 122.338 119.800 0.037 0.000 2.327 142 Q HA 0.506 4.846 4.340 0.001 0.000 0.254 142 Q C 0.467 176.480 176.000 0.021 0.000 0.952 142 Q CA -0.264 55.553 55.803 0.022 0.000 0.884 142 Q CB 1.616 30.363 28.738 0.015 0.000 1.224 142 Q HN 0.923 nan 8.270 nan 0.000 0.422 143 A N 3.475 126.304 122.820 0.016 0.000 2.546 143 A HA -0.042 4.278 4.320 0.001 0.000 0.243 143 A C 0.419 178.012 177.584 0.014 0.000 1.063 143 A CA -0.108 51.938 52.037 0.015 0.000 0.757 143 A CB -0.033 18.974 19.000 0.010 0.000 0.991 143 A HN 0.966 nan 8.150 nan 0.000 0.503 144 N N -0.271 118.438 118.700 0.015 0.000 2.714 144 N HA -0.177 4.563 4.740 0.001 0.000 0.250 144 N C 0.239 175.757 175.510 0.014 0.000 1.117 144 N CA 1.398 54.456 53.050 0.014 0.000 0.719 144 N CB -2.007 36.487 38.487 0.011 0.000 1.081 144 N HN 1.092 nan 8.380 nan 0.000 0.557 145 S N -1.533 114.177 115.700 0.017 0.000 2.693 145 S HA 0.599 5.069 4.470 0.001 0.000 0.276 145 S C -1.364 173.248 174.600 0.020 0.000 1.192 145 S CA -1.219 56.991 58.200 0.017 0.000 0.994 145 S CB 2.250 65.462 63.200 0.020 0.000 1.012 145 S HN -0.220 nan 8.310 nan 0.000 0.550 146 P HA -0.099 nan 4.420 nan 0.000 0.216 146 P C 1.535 178.850 177.300 0.025 0.000 1.150 146 P CA 2.024 65.136 63.100 0.021 0.000 0.843 146 P CB -0.264 31.448 31.700 0.020 0.000 0.787 147 A N -0.782 122.056 122.820 0.029 0.000 1.902 147 A HA -0.191 4.130 4.320 0.001 0.000 0.217 147 A C 2.528 180.134 177.584 0.037 0.000 1.181 147 A CA 2.182 54.241 52.037 0.037 0.000 0.623 147 A CB -1.608 17.419 19.000 0.046 0.000 0.818 147 A HN 0.229 nan 8.150 nan 0.000 0.443 148 S N -0.824 114.897 115.700 0.035 0.000 2.368 148 S HA -0.133 4.338 4.470 0.001 0.000 0.225 148 S C 1.922 176.539 174.600 0.029 0.000 1.030 148 S CA 1.490 59.711 58.200 0.034 0.000 0.999 148 S CB -0.424 62.793 63.200 0.030 0.000 0.844 148 S HN 0.424 nan 8.310 nan 0.000 0.459 149 L N 2.387 123.624 121.223 0.024 0.000 2.083 149 L HA 0.026 4.366 4.340 0.001 0.000 0.209 149 L C 2.237 179.119 176.870 0.020 0.000 1.083 149 L CA 1.965 56.818 54.840 0.020 0.000 0.752 149 L CB -0.705 41.365 42.059 0.017 0.000 0.899 149 L HN 0.424 nan 8.230 nan 0.000 0.433 150 V N -2.711 117.216 119.914 0.022 0.000 3.573 150 V HA 0.400 4.520 4.120 0.001 0.000 0.270 150 V C 1.448 177.555 176.094 0.022 0.000 1.221 150 V CA 0.501 62.812 62.300 0.020 0.000 1.163 150 V CB -0.917 30.917 31.823 0.019 0.000 0.847 150 V HN 0.617 nan 8.190 nan 0.000 0.468 151 G N 0.242 109.058 108.800 0.027 0.000 2.131 151 G HA2 -0.209 3.751 3.960 0.001 0.000 0.223 151 G HA3 -0.209 3.751 3.960 0.001 0.000 0.223 151 G C -0.133 174.790 174.900 0.037 0.000 0.990 151 G CA 0.145 45.263 45.100 0.030 0.000 0.671 151 G HN 0.581 nan 8.290 nan 0.000 0.521 152 L N -0.105 121.143 121.223 0.042 0.000 2.426 152 L HA 0.601 4.942 4.340 0.001 0.000 0.271 152 L C 1.085 177.999 176.870 0.074 0.000 1.169 152 L CA 0.004 54.876 54.840 0.053 0.000 0.836 152 L CB 0.635 42.727 42.059 0.055 0.000 1.112 152 L HN 0.237 nan 8.230 nan 0.000 0.465 153 R N 1.765 122.320 120.500 0.091 0.000 2.771 153 R HA 0.338 4.678 4.340 0.001 0.000 0.274 153 R C -0.938 175.468 176.300 0.176 0.000 0.987 153 R CA -0.957 55.223 56.100 0.132 0.000 0.908 153 R CB 1.827 32.197 30.300 0.116 0.000 1.213 153 R HN 0.303 nan 8.270 nan 0.000 0.468 154 F N 1.709 121.702 119.950 0.071 0.000 2.548 154 F HA 0.089 4.616 4.527 0.000 0.000 0.403 154 F C 1.228 177.094 175.800 0.109 0.000 1.004 154 F CA 2.252 60.303 58.000 0.085 0.000 1.177 154 F CB 0.103 39.137 39.000 0.056 0.000 0.974 154 F HN 0.820 nan 8.300 nan 0.000 0.541 155 G N 3.484 112.012 108.800 -0.452 0.000 2.232 155 G HA2 -0.248 3.712 3.960 0.001 0.000 0.226 155 G HA3 -0.248 3.712 3.960 0.001 0.000 0.226 155 G C -0.009 174.958 174.900 0.112 0.000 0.996 155 G CA -0.053 44.880 45.100 -0.277 0.000 0.626 155 G HN 0.674 nan 8.290 nan 0.000 0.509 156 D N 1.037 121.491 120.400 0.091 0.000 2.423 156 D HA 0.386 5.026 4.640 0.001 0.000 0.238 156 D C 0.569 176.905 176.300 0.061 0.000 1.142 156 D CA 0.423 54.473 54.000 0.084 0.000 0.884 156 D CB 0.894 41.720 40.800 0.042 0.000 1.199 156 D HN 0.524 nan 8.370 nan 0.000 0.438 157 Q N 0.947 120.693 119.800 -0.089 0.000 2.271 157 Q HA 0.404 4.744 4.340 0.001 0.000 0.258 157 Q C -1.315 174.490 176.000 -0.325 0.000 0.936 157 Q CA -0.800 54.720 55.803 -0.473 0.000 0.909 157 Q CB 1.228 29.635 28.738 -0.551 0.000 1.253 157 Q HN 0.170 nan 8.270 nan 0.000 0.440 158 V N 6.789 126.493 119.914 -0.351 0.000 2.348 158 V HA 0.106 4.226 4.120 0.001 0.000 0.270 158 V C 0.951 176.882 176.094 -0.272 0.000 1.037 158 V CA -0.097 62.070 62.300 -0.222 0.000 0.872 158 V CB 0.841 32.584 31.823 -0.133 0.000 1.002 158 V HN 0.901 nan 8.190 nan 0.000 0.464 159 L N 2.819 123.905 121.223 -0.227 0.000 2.202 159 L HA 0.173 4.513 4.340 0.001 0.000 0.205 159 L C 0.642 177.361 176.870 -0.252 0.000 1.083 159 L CA 0.831 55.529 54.840 -0.238 0.000 0.790 159 L CB 0.007 41.958 42.059 -0.180 0.000 0.942 159 L HN 0.584 nan 8.230 nan 0.000 0.452 160 Q N -0.765 118.921 119.800 -0.191 0.000 2.416 160 Q HA 0.609 4.950 4.340 0.001 0.000 0.281 160 Q C -1.269 174.676 176.000 -0.091 0.000 1.067 160 Q CA -0.149 55.551 55.803 -0.172 0.000 0.809 160 Q CB 3.269 31.942 28.738 -0.110 0.000 1.418 160 Q HN 0.016 nan 8.270 nan 0.000 0.411 161 I N 2.166 122.717 120.570 -0.032 0.000 2.418 161 I HA 0.345 4.515 4.170 0.001 0.000 0.287 161 I C -0.514 175.652 176.117 0.082 0.000 1.008 161 I CA -0.726 60.613 61.300 0.065 0.000 1.104 161 I CB 1.550 39.656 38.000 0.178 0.000 1.264 161 I HN 0.599 nan 8.210 nan 0.000 0.438 162 N N 5.114 123.848 118.700 0.057 0.000 2.716 162 N HA -0.211 4.529 4.740 0.001 0.000 0.250 162 N C 0.947 176.488 175.510 0.053 0.000 1.033 162 N CA 1.404 54.489 53.050 0.058 0.000 0.727 162 N CB -0.793 37.739 38.487 0.076 0.000 0.950 162 N HN 1.178 nan 8.380 nan 0.000 0.541 163 G N -0.857 107.958 108.800 0.024 0.000 2.179 163 G HA2 -0.357 3.603 3.960 0.001 0.000 0.260 163 G HA3 -0.357 3.603 3.960 0.001 0.000 0.260 163 G C -0.141 174.761 174.900 0.003 0.000 0.977 163 G CA 0.670 45.776 45.100 0.009 0.000 0.641 163 G HN 0.675 nan 8.290 nan 0.000 0.533 164 E N 0.913 121.128 120.200 0.025 0.000 2.197 164 E HA 0.408 4.758 4.350 0.001 0.000 0.281 164 E C 0.013 176.521 176.600 -0.154 0.000 0.995 164 E CA -0.937 55.482 56.400 0.032 0.000 0.808 164 E CB 0.310 30.136 29.700 0.209 0.000 1.093 164 E HN 0.226 nan 8.360 nan 0.000 0.394 165 N N 3.249 121.816 118.700 -0.222 0.000 2.483 165 N HA -0.018 4.723 4.740 0.001 0.000 0.264 165 N C 0.042 174.980 175.510 -0.953 0.000 1.197 165 N CA -0.001 52.802 53.050 -0.411 0.000 0.927 165 N CB 0.886 39.205 38.487 -0.280 0.000 1.065 165 N HN 0.504 nan 8.380 nan 0.000 0.461 166 C N 0.741 119.427 119.300 -1.022 0.000 2.562 166 C HA 0.195 4.655 4.460 0.001 0.000 0.266 166 C C 1.395 175.784 174.990 -1.001 0.000 1.382 166 C CA -0.684 57.434 59.018 -1.500 0.000 1.742 166 C CB -1.484 25.817 27.740 -0.732 0.000 1.812 166 C HN 0.732 nan 8.230 nan 0.000 0.559 167 A N 0.673 123.119 122.820 -0.623 0.000 2.566 167 A HA 0.400 4.720 4.320 0.001 0.000 0.245 167 A C 1.504 178.960 177.584 -0.213 0.000 1.056 167 A CA 1.150 52.995 52.037 -0.319 0.000 0.757 167 A CB -0.569 18.305 19.000 -0.211 0.000 0.979 167 A HN 1.498 nan 8.150 nan 0.000 0.508 168 G N 1.168 109.929 108.800 -0.064 0.000 2.184 168 G HA2 -0.245 3.716 3.960 0.001 0.000 0.264 168 G HA3 -0.245 3.716 3.960 0.001 0.000 0.264 168 G C 0.075 175.097 174.900 0.202 0.000 0.975 168 G CA 0.384 45.519 45.100 0.058 0.000 0.642 168 G HN 0.773 nan 8.290 nan 0.000 0.536 169 W N 2.420 123.704 121.300 -0.028 0.000 2.181 169 W HA 0.570 5.230 4.660 0.000 0.000 0.335 169 W C 1.338 177.835 176.519 -0.037 0.000 1.310 169 W CA -0.542 56.781 57.345 -0.036 0.000 1.226 169 W CB 0.362 29.792 29.460 -0.050 0.000 1.155 169 W HN 0.543 nan 8.180 nan 0.000 0.565 170 S N 0.547 116.341 115.700 0.156 0.000 2.608 170 S HA 0.115 4.585 4.470 0.001 0.000 0.261 170 S C 1.323 175.934 174.600 0.017 0.000 1.314 170 S CA -0.010 58.227 58.200 0.062 0.000 0.992 170 S CB 1.037 64.241 63.200 0.007 0.000 0.935 170 S HN 0.460 nan 8.310 nan 0.000 0.564 171 S N 0.371 116.048 115.700 -0.037 0.000 2.382 171 S HA -0.161 4.309 4.470 0.001 0.000 0.228 171 S C 1.103 175.491 174.600 -0.353 0.000 1.027 171 S CA 1.248 59.326 58.200 -0.204 0.000 0.991 171 S CB -0.864 62.245 63.200 -0.151 0.000 0.823 171 S HN 0.749 nan 8.310 nan 0.000 0.469 172 D N 2.060 122.381 120.400 -0.132 0.000 2.123 172 D HA -0.079 4.562 4.640 0.001 0.000 0.196 172 D C 1.926 178.158 176.300 -0.112 0.000 0.992 172 D CA 1.511 55.478 54.000 -0.055 0.000 0.833 172 D CB -0.357 40.435 40.800 -0.013 0.000 0.954 172 D HN 0.471 nan 8.370 nan 0.000 0.455 173 K N 1.254 121.553 120.400 -0.168 0.000 2.026 173 K HA -0.047 4.273 4.320 0.001 0.000 0.208 173 K C 1.833 178.218 176.600 -0.358 0.000 1.048 173 K CA 1.688 57.788 56.287 -0.312 0.000 0.929 173 K CB -0.624 31.617 32.500 -0.431 0.000 0.713 173 K HN 0.006 nan 8.250 nan 0.000 0.439 174 A N 0.139 122.844 122.820 -0.193 0.000 1.908 174 A HA -0.193 4.127 4.320 0.001 0.000 0.218 174 A C 2.017 179.588 177.584 -0.023 0.000 1.181 174 A CA 1.954 53.982 52.037 -0.015 0.000 0.627 174 A CB -1.035 18.026 19.000 0.102 0.000 0.818 174 A HN 0.652 nan 8.150 nan 0.000 0.445 175 H N -1.030 118.036 119.070 -0.007 0.000 2.357 175 H HA -0.081 4.475 4.556 0.000 0.000 0.301 175 H C 2.181 177.474 175.328 -0.059 0.000 1.082 175 H CA 1.412 57.452 56.048 -0.015 0.000 1.342 175 H CB 0.049 29.808 29.762 -0.005 0.000 1.389 175 H HN 0.503 nan 8.280 nan 0.000 0.511 176 K N 0.868 121.275 120.400 0.013 0.000 2.097 176 K HA -0.126 4.194 4.320 0.001 0.000 0.206 176 K C 2.034 178.560 176.600 -0.122 0.000 1.049 176 K CA 1.075 57.319 56.287 -0.071 0.000 0.933 176 K CB 0.002 32.428 32.500 -0.123 0.000 0.717 176 K HN 0.057 nan 8.250 nan 0.000 0.442 177 V N 1.579 121.389 119.914 -0.174 0.000 2.343 177 V HA -0.250 3.870 4.120 0.001 0.000 0.247 177 V C 2.247 178.296 176.094 -0.075 0.000 1.051 177 V CA 1.578 63.774 62.300 -0.173 0.000 1.036 177 V CB -0.320 31.358 31.823 -0.242 0.000 0.654 177 V HN 0.321 nan 8.190 nan 0.000 0.451 178 L N -0.374 120.843 121.223 -0.010 0.000 2.027 178 L HA -0.205 4.135 4.340 0.001 0.000 0.206 178 L C 2.557 179.411 176.870 -0.026 0.000 1.074 178 L CA 1.925 56.772 54.840 0.013 0.000 0.745 178 L CB -0.573 41.525 42.059 0.065 0.000 0.898 178 L HN 0.262 nan 8.230 nan 0.000 0.433 179 K N -0.033 120.348 120.400 -0.032 0.000 2.097 179 K HA -0.190 4.130 4.320 0.001 0.000 0.206 179 K C 2.056 178.601 176.600 -0.092 0.000 1.049 179 K CA 1.352 57.610 56.287 -0.048 0.000 0.933 179 K CB 0.084 32.561 32.500 -0.038 0.000 0.717 179 K HN 0.325 nan 8.250 nan 0.000 0.442 180 Q N -0.124 119.590 119.800 -0.144 0.000 2.424 180 Q HA 0.174 4.514 4.340 0.001 0.000 0.204 180 Q C -0.032 175.728 176.000 -0.400 0.000 0.933 180 Q CA 0.018 55.675 55.803 -0.243 0.000 0.929 180 Q CB 0.462 29.047 28.738 -0.254 0.000 1.037 180 Q HN 0.284 nan 8.270 nan 0.000 0.511 181 A N 1.101 123.758 122.820 -0.271 0.000 2.584 181 A HA 0.033 4.353 4.320 0.001 0.000 0.239 181 A C -0.504 176.941 177.584 -0.231 0.000 1.043 181 A CA 0.126 52.011 52.037 -0.253 0.000 0.756 181 A CB -0.168 18.784 19.000 -0.080 0.000 0.963 181 A HN 0.149 nan 8.150 nan 0.000 0.511 182 F N 1.937 121.896 119.950 0.014 0.000 2.443 182 F HA 0.506 5.033 4.527 0.001 0.000 0.353 182 F C 1.342 177.149 175.800 0.012 0.000 1.101 182 F CA 1.068 59.075 58.000 0.011 0.000 1.226 182 F CB 0.369 39.375 39.000 0.010 0.000 1.140 182 F HN 1.243 nan 8.300 nan 0.000 0.557 183 G N 2.736 111.661 108.800 0.207 0.000 2.660 183 G HA2 -0.235 3.725 3.960 0.001 0.000 0.215 183 G HA3 -0.235 3.725 3.960 0.001 0.000 0.215 183 G C 0.455 175.400 174.900 0.075 0.000 1.345 183 G CA 0.100 45.272 45.100 0.119 0.000 0.877 183 G HN 0.669 nan 8.290 nan 0.000 0.549 184 E N 0.007 120.240 120.200 0.056 0.000 2.099 184 E HA 0.084 4.435 4.350 0.001 0.000 0.191 184 E C 0.919 177.541 176.600 0.036 0.000 0.962 184 E CA 0.571 56.995 56.400 0.039 0.000 0.826 184 E CB 0.009 29.728 29.700 0.032 0.000 0.788 184 E HN 0.458 nan 8.360 nan 0.000 0.461 185 K N 1.070 121.494 120.400 0.039 0.000 2.249 185 K HA 0.346 4.666 4.320 0.001 0.000 0.280 185 K C -0.509 176.114 176.600 0.039 0.000 1.033 185 K CA -0.100 56.208 56.287 0.035 0.000 0.946 185 K CB 1.590 34.110 32.500 0.032 0.000 1.005 185 K HN 0.066 nan 8.250 nan 0.000 0.469 186 I N 1.641 122.231 120.570 0.034 0.000 2.474 186 I HA 0.176 4.347 4.170 0.001 0.000 0.294 186 I C -0.162 175.974 176.117 0.032 0.000 1.005 186 I CA -0.500 60.822 61.300 0.036 0.000 1.113 186 I CB 2.270 40.291 38.000 0.034 0.000 1.289 186 I HN 0.501 nan 8.210 nan 0.000 0.436 187 T N 7.192 121.766 114.554 0.033 0.000 2.824 187 T HA 0.683 5.033 4.350 0.001 0.000 0.280 187 T C -0.367 174.346 174.700 0.021 0.000 0.995 187 T CA -0.516 61.598 62.100 0.024 0.000 1.009 187 T CB 1.081 69.962 68.868 0.022 0.000 0.955 187 T HN 0.375 nan 8.240 nan 0.000 0.452 188 M N 1.763 121.369 119.600 0.010 0.000 2.518 188 M HA 0.422 4.902 4.480 0.001 0.000 0.300 188 M C -0.507 175.781 176.300 -0.020 0.000 1.175 188 M CA -0.809 54.489 55.300 -0.003 0.000 0.890 188 M CB 2.546 35.148 32.600 0.003 0.000 1.710 188 M HN 0.364 nan 8.290 nan 0.000 0.453 189 T N 3.618 118.147 114.554 -0.042 0.000 2.767 189 T HA 0.633 4.984 4.350 0.001 0.000 0.284 189 T C -0.523 174.134 174.700 -0.072 0.000 0.973 189 T CA -0.468 61.600 62.100 -0.053 0.000 0.996 189 T CB 0.675 69.505 68.868 -0.064 0.000 0.927 189 T HN 0.324 nan 8.240 nan 0.000 0.456 190 I N 2.956 123.489 120.570 -0.062 0.000 2.509 190 I HA 0.454 4.624 4.170 0.001 0.000 0.293 190 I C 0.201 176.276 176.117 -0.070 0.000 1.020 190 I CA -0.908 60.351 61.300 -0.068 0.000 1.088 190 I CB 1.997 39.974 38.000 -0.038 0.000 1.267 190 I HN 0.513 nan 8.210 nan 0.000 0.430 191 R N 4.181 124.626 120.500 -0.092 0.000 2.229 191 R HA 0.293 4.634 4.340 0.001 0.000 0.332 191 R C -0.894 175.378 176.300 -0.048 0.000 0.989 191 R CA -0.604 55.451 56.100 -0.076 0.000 0.842 191 R CB 0.805 31.043 30.300 -0.102 0.000 1.119 191 R HN 0.458 nan 8.270 nan 0.000 0.456 192 D N 3.815 124.199 120.400 -0.027 0.000 2.458 192 D HA -0.010 4.631 4.640 0.001 0.000 0.243 192 D C 0.050 176.356 176.300 0.009 0.000 1.146 192 D CA 0.335 54.333 54.000 -0.003 0.000 0.877 192 D CB 0.599 41.399 40.800 0.000 0.000 1.176 192 D HN 0.471 nan 8.370 nan 0.000 0.461 193 R N 2.889 123.412 120.500 0.038 0.000 2.114 193 R HA -0.166 4.174 4.340 0.001 0.000 0.164 193 R C -1.433 174.890 176.300 0.038 0.000 0.443 193 R CA -0.368 55.772 56.100 0.066 0.000 0.438 193 R CB -0.411 29.922 30.300 0.055 0.000 1.627 193 R HN 0.414 nan 8.270 nan 0.000 0.550 194 P HA -0.161 nan 4.420 nan 0.000 0.220 194 P C 0.509 177.660 177.300 -0.248 0.000 1.148 194 P CA 1.294 64.296 63.100 -0.162 0.000 0.803 194 P CB 0.112 31.651 31.700 -0.268 0.000 0.782 195 F N -0.374 119.601 119.950 0.042 0.000 2.765 195 F HA 0.165 4.693 4.527 0.001 0.000 0.302 195 F C 1.282 177.070 175.800 -0.019 0.000 1.111 195 F CA -0.364 57.636 58.000 -0.001 0.000 1.359 195 F CB -0.447 38.513 39.000 -0.066 0.000 1.097 195 F HN -0.085 nan 8.300 nan 0.000 0.577 196 E N 1.828 122.101 120.200 0.122 0.000 2.338 196 E HA 0.271 4.622 4.350 0.001 0.000 0.272 196 E C -0.046 176.594 176.600 0.066 0.000 1.029 196 E CA -0.129 56.321 56.400 0.083 0.000 0.872 196 E CB 0.694 30.428 29.700 0.057 0.000 1.015 196 E HN 0.225 nan 8.360 nan 0.000 0.417 197 R N 1.963 122.499 120.500 0.060 0.000 2.837 197 R HA 0.429 4.770 4.340 0.001 0.000 0.271 197 R C -1.030 175.280 176.300 0.017 0.000 0.993 197 R CA -0.853 55.269 56.100 0.037 0.000 0.931 197 R CB 2.347 32.669 30.300 0.037 0.000 1.206 197 R HN 0.431 nan 8.270 nan 0.000 0.474 198 T N 2.338 116.895 114.554 0.006 0.000 2.807 198 T HA 0.540 4.890 4.350 0.001 0.000 0.279 198 T C -0.394 174.300 174.700 -0.010 0.000 0.993 198 T CA -0.528 61.572 62.100 -0.001 0.000 0.970 198 T CB 0.959 69.831 68.868 0.007 0.000 0.950 198 T HN 0.226 nan 8.240 nan 0.000 0.441 199 I N 2.813 123.372 120.570 -0.018 0.000 2.498 199 I HA 0.356 4.526 4.170 0.001 0.000 0.290 199 I C -0.066 176.057 176.117 0.009 0.000 1.032 199 I CA -0.643 60.647 61.300 -0.017 0.000 1.073 199 I CB 2.251 40.219 38.000 -0.053 0.000 1.251 199 I HN 0.531 nan 8.210 nan 0.000 0.426 200 T N 7.255 121.829 114.554 0.034 0.000 2.779 200 T HA 0.675 5.025 4.350 0.001 0.000 0.280 200 T C -0.059 174.711 174.700 0.116 0.000 0.987 200 T CA -0.387 61.757 62.100 0.072 0.000 0.966 200 T CB 1.458 70.376 68.868 0.083 0.000 0.933 200 T HN 0.390 nan 8.240 nan 0.000 0.442 201 M N 1.947 121.639 119.600 0.153 0.000 2.761 201 M HA 0.513 4.993 4.480 0.001 0.000 0.305 201 M C -1.062 175.425 176.300 0.311 0.000 1.235 201 M CA -0.880 54.543 55.300 0.204 0.000 0.850 201 M CB 1.949 34.651 32.600 0.170 0.000 1.744 201 M HN 0.533 nan 8.290 nan 0.000 0.480 202 H N 0.488 119.585 119.070 0.045 0.000 2.529 202 H HA 0.401 4.958 4.556 0.000 0.000 0.348 202 H C -1.032 174.319 175.328 0.039 0.000 1.079 202 H CA -0.751 55.317 56.048 0.035 0.000 1.198 202 H CB 1.190 30.968 29.762 0.025 0.000 1.521 202 H HN 0.369 nan 8.280 nan 0.000 0.514 203 K N 2.296 122.753 120.400 0.095 0.000 2.485 203 K HA 0.019 4.339 4.320 0.001 0.000 0.277 203 K C 0.211 176.857 176.600 0.076 0.000 0.990 203 K CA -0.083 56.242 56.287 0.063 0.000 0.994 203 K CB 0.450 32.949 32.500 -0.001 0.000 0.906 203 K HN 0.701 nan 8.250 nan 0.000 0.488 204 D N 0.364 120.809 120.400 0.075 0.000 2.398 204 D HA -0.066 4.574 4.640 0.001 0.000 0.264 204 D C 0.929 177.252 176.300 0.039 0.000 1.263 204 D CA -0.250 53.792 54.000 0.071 0.000 1.037 204 D CB 0.158 41.012 40.800 0.090 0.000 1.101 204 D HN 0.380 nan 8.370 nan 0.000 0.551 205 S N -1.954 113.769 115.700 0.039 0.000 2.442 205 S HA -0.186 4.284 4.470 0.001 0.000 0.236 205 S C 1.664 176.266 174.600 0.002 0.000 1.007 205 S CA 1.406 59.618 58.200 0.020 0.000 0.965 205 S CB -1.330 61.884 63.200 0.024 0.000 0.773 205 S HN 0.733 nan 8.310 nan 0.000 0.504 206 T N -3.007 111.555 114.554 0.013 0.000 3.107 206 T HA 0.502 4.852 4.350 0.001 0.000 0.249 206 T C 1.432 175.979 174.700 -0.256 0.000 1.096 206 T CA 0.502 62.577 62.100 -0.041 0.000 1.012 206 T CB -0.210 68.725 68.868 0.111 0.000 0.977 206 T HN 1.236 nan 8.240 nan 0.000 0.527 207 G N 0.947 109.634 108.800 -0.187 0.000 2.132 207 G HA2 -0.193 3.767 3.960 0.001 0.000 0.234 207 G HA3 -0.193 3.767 3.960 0.001 0.000 0.234 207 G C -0.300 174.429 174.900 -0.285 0.000 0.989 207 G CA -0.071 44.889 45.100 -0.233 0.000 0.676 207 G HN 0.776 nan 8.290 nan 0.000 0.522 208 H N -1.052 118.012 119.070 -0.011 0.000 2.459 208 H HA 0.485 5.041 4.556 0.001 0.000 0.332 208 H C 1.423 176.748 175.328 -0.004 0.000 1.094 208 H CA -0.406 55.625 56.048 -0.027 0.000 1.224 208 H CB 1.976 31.721 29.762 -0.028 0.000 1.449 208 H HN 0.321 nan 8.280 nan 0.000 0.484 209 V N 0.619 120.594 119.914 0.103 0.000 2.878 209 V HA 0.329 4.450 4.120 0.001 0.000 0.250 209 V C 1.325 177.512 176.094 0.154 0.000 1.075 209 V CA 0.713 63.089 62.300 0.127 0.000 1.096 209 V CB -0.151 31.771 31.823 0.165 0.000 0.724 209 V HN 1.040 nan 8.190 nan 0.000 0.467 210 G N 0.810 109.667 108.800 0.095 0.000 2.245 210 G HA2 -0.089 3.871 3.960 0.001 0.000 0.130 210 G HA3 -0.089 3.871 3.960 0.001 0.000 0.130 210 G C -0.467 174.550 174.900 0.195 0.000 1.040 210 G CA -0.143 45.018 45.100 0.103 0.000 0.713 210 G HN 1.355 nan 8.290 nan 0.000 0.488 211 F N -0.852 119.146 119.950 0.080 0.000 2.613 211 F HA 0.890 5.417 4.527 0.000 0.000 0.314 211 F C -0.643 175.235 175.800 0.130 0.000 1.075 211 F CA -2.345 55.709 58.000 0.089 0.000 0.945 211 F CB 1.176 40.231 39.000 0.091 0.000 1.310 211 F HN -0.030 nan 8.300 nan 0.000 0.467 212 I N 3.433 124.184 120.570 0.302 0.000 2.412 212 I HA 0.494 4.664 4.170 0.001 0.000 0.296 212 I C -0.530 175.821 176.117 0.389 0.000 0.987 212 I CA -0.957 60.449 61.300 0.177 0.000 1.180 212 I CB 1.130 39.161 38.000 0.051 0.000 1.340 212 I HN 0.818 nan 8.210 nan 0.000 0.455 213 F N 3.641 123.702 119.950 0.185 0.000 2.603 213 F HA 0.861 5.388 4.527 0.001 0.000 0.317 213 F C -0.778 175.076 175.800 0.090 0.000 1.066 213 F CA -1.181 56.928 58.000 0.181 0.000 0.941 213 F CB 1.848 41.014 39.000 0.276 0.000 1.291 213 F HN 0.323 nan 8.300 nan 0.000 0.472 214 K N 1.588 122.085 120.400 0.162 0.000 2.553 214 K HA 0.389 4.710 4.320 0.001 0.000 0.250 214 K C -0.842 175.844 176.600 0.145 0.000 0.953 214 K CA -0.528 55.787 56.287 0.047 0.000 0.800 214 K CB 0.820 33.317 32.500 -0.005 0.000 1.243 214 K HN 0.718 nan 8.250 nan 0.000 0.435 215 N N 3.136 121.919 118.700 0.138 0.000 2.727 215 N HA -0.204 4.537 4.740 0.001 0.000 0.249 215 N C 0.413 176.001 175.510 0.130 0.000 1.048 215 N CA 1.713 54.829 53.050 0.111 0.000 0.714 215 N CB -1.273 37.243 38.487 0.049 0.000 0.959 215 N HN 1.176 nan 8.380 nan 0.000 0.544 216 G N -0.993 107.958 108.800 0.251 0.000 2.162 216 G HA2 -0.369 3.591 3.960 0.001 0.000 0.260 216 G HA3 -0.369 3.591 3.960 0.001 0.000 0.260 216 G C 0.000 174.965 174.900 0.109 0.000 0.976 216 G CA 0.982 46.163 45.100 0.134 0.000 0.655 216 G HN 0.686 nan 8.290 nan 0.000 0.533 217 K N 0.204 120.711 120.400 0.179 0.000 2.292 217 K HA 0.673 4.994 4.320 0.001 0.000 0.257 217 K C 0.435 177.151 176.600 0.194 0.000 0.940 217 K CA -1.171 55.192 56.287 0.126 0.000 0.811 217 K CB 0.812 33.359 32.500 0.079 0.000 1.120 217 K HN 0.136 nan 8.250 nan 0.000 0.428 218 I N 4.030 124.674 120.570 0.124 0.000 2.533 218 I HA -0.031 4.139 4.170 0.001 0.000 0.284 218 I C 1.303 177.495 176.117 0.126 0.000 1.109 218 I CA 0.280 61.663 61.300 0.139 0.000 1.412 218 I CB 1.159 39.122 38.000 -0.061 0.000 1.396 218 I HN 0.840 nan 8.210 nan 0.000 0.543 219 T N -0.058 114.590 114.554 0.156 0.000 2.978 219 T HA 0.168 4.518 4.350 0.001 0.000 0.248 219 T C 0.594 175.343 174.700 0.081 0.000 1.018 219 T CA -0.218 61.939 62.100 0.096 0.000 1.026 219 T CB 0.496 69.409 68.868 0.075 0.000 1.032 219 T HN 0.455 nan 8.240 nan 0.000 0.485 220 S N 0.264 116.031 115.700 0.112 0.000 2.541 220 S HA 0.674 5.145 4.470 0.001 0.000 0.271 220 S C -1.900 172.775 174.600 0.125 0.000 1.133 220 S CA -0.867 57.386 58.200 0.088 0.000 0.876 220 S CB 1.083 64.318 63.200 0.058 0.000 1.105 220 S HN 0.265 nan 8.310 nan 0.000 0.470 221 I N 3.795 124.416 120.570 0.085 0.000 2.362 221 I HA 0.366 4.536 4.170 0.001 0.000 0.289 221 I C -0.003 176.154 176.117 0.066 0.000 0.994 221 I CA -0.714 60.643 61.300 0.095 0.000 1.158 221 I CB 1.208 39.241 38.000 0.055 0.000 1.315 221 I HN 0.341 nan 8.210 nan 0.000 0.451 222 V N 6.416 126.373 119.914 0.072 0.000 2.585 222 V HA 0.032 4.152 4.120 0.001 0.000 0.296 222 V C 1.012 177.121 176.094 0.025 0.000 1.035 222 V CA -0.533 61.785 62.300 0.029 0.000 1.084 222 V CB 0.504 32.329 31.823 0.003 0.000 0.953 222 V HN 0.689 nan 8.190 nan 0.000 0.483 223 K N 4.073 124.480 120.400 0.011 0.000 2.472 223 K HA -0.052 4.268 4.320 0.001 0.000 0.280 223 K C 0.330 176.937 176.600 0.012 0.000 1.028 223 K CA 0.218 56.511 56.287 0.010 0.000 1.045 223 K CB -0.029 32.473 32.500 0.002 0.000 0.902 223 K HN 0.845 nan 8.250 nan 0.000 0.478 224 D N 1.320 121.729 120.400 0.015 0.000 2.983 224 D HA -0.176 4.464 4.640 0.001 0.000 0.225 224 D C -0.043 176.271 176.300 0.023 0.000 1.174 224 D CA 1.509 55.518 54.000 0.015 0.000 0.831 224 D CB -1.297 39.510 40.800 0.010 0.000 1.104 224 D HN 0.654 nan 8.370 nan 0.000 0.421 225 S N -1.947 113.773 115.700 0.034 0.000 2.655 225 S HA 0.422 4.892 4.470 0.001 0.000 0.265 225 S C 1.522 176.155 174.600 0.055 0.000 1.240 225 S CA 0.159 58.390 58.200 0.052 0.000 0.986 225 S CB 2.104 65.345 63.200 0.068 0.000 0.985 225 S HN 0.023 nan 8.310 nan 0.000 0.562 226 S N 0.566 116.310 115.700 0.073 0.000 2.383 226 S HA -0.129 4.341 4.470 0.001 0.000 0.229 226 S C 2.053 176.698 174.600 0.076 0.000 1.030 226 S CA 1.415 59.658 58.200 0.070 0.000 1.002 226 S CB -1.291 61.972 63.200 0.106 0.000 0.829 226 S HN 0.936 nan 8.310 nan 0.000 0.467 227 A N 1.274 124.162 122.820 0.113 0.000 1.902 227 A HA 0.156 4.477 4.320 0.001 0.000 0.217 227 A C 2.464 180.079 177.584 0.052 0.000 1.181 227 A CA 1.912 54.014 52.037 0.110 0.000 0.623 227 A CB -1.395 17.731 19.000 0.211 0.000 0.818 227 A HN 0.738 nan 8.150 nan 0.000 0.443 228 A N -0.140 122.710 122.820 0.051 0.000 1.865 228 A HA -0.193 4.127 4.320 0.001 0.000 0.217 228 A C 2.242 179.832 177.584 0.010 0.000 1.191 228 A CA 1.600 53.652 52.037 0.025 0.000 0.623 228 A CB -0.533 18.482 19.000 0.025 0.000 0.826 228 A HN 0.540 nan 8.150 nan 0.000 0.444 229 R N -0.376 120.132 120.500 0.012 0.000 2.127 229 R HA -0.074 4.266 4.340 0.001 0.000 0.238 229 R C 1.177 177.472 176.300 -0.008 0.000 1.134 229 R CA 1.354 57.453 56.100 -0.001 0.000 0.975 229 R CB -0.305 29.991 30.300 -0.007 0.000 0.865 229 R HN 0.536 nan 8.270 nan 0.000 0.447 230 N N -0.285 118.413 118.700 -0.003 0.000 2.336 230 N HA -0.004 4.736 4.740 0.001 0.000 0.189 230 N C 0.537 176.032 175.510 -0.026 0.000 1.113 230 N CA 0.829 53.872 53.050 -0.011 0.000 0.858 230 N CB 1.071 39.558 38.487 0.001 0.000 0.970 230 N HN 0.347 nan 8.380 nan 0.000 0.471 231 G N 1.734 110.517 108.800 -0.028 0.000 2.225 231 G HA2 -0.266 3.694 3.960 0.001 0.000 0.264 231 G HA3 -0.266 3.694 3.960 0.001 0.000 0.264 231 G C -0.068 174.782 174.900 -0.082 0.000 1.060 231 G CA -0.090 44.983 45.100 -0.044 0.000 0.833 231 G HN 0.305 nan 8.290 nan 0.000 0.498 232 L N 0.124 121.296 121.223 -0.085 0.000 2.490 232 L HA 0.567 4.907 4.340 0.001 0.000 0.274 232 L C 0.643 177.405 176.870 -0.179 0.000 1.201 232 L CA 0.150 54.898 54.840 -0.153 0.000 0.869 232 L CB 0.441 42.414 42.059 -0.144 0.000 1.123 232 L HN 0.233 nan 8.230 nan 0.000 0.484 233 L N 4.023 125.059 121.223 -0.312 0.000 2.344 233 L HA 0.539 4.879 4.340 0.001 0.000 0.272 233 L C 0.676 177.416 176.870 -0.216 0.000 1.035 233 L CA -0.814 53.840 54.840 -0.311 0.000 0.807 233 L CB 1.657 43.392 42.059 -0.540 0.000 1.237 233 L HN 0.764 nan 8.230 nan 0.000 0.442 234 T N -2.251 112.271 114.554 -0.053 0.000 2.770 234 T HA 0.248 4.598 4.350 0.001 0.000 0.281 234 T C 0.324 175.111 174.700 0.145 0.000 0.981 234 T CA -0.491 61.629 62.100 0.034 0.000 0.955 234 T CB 0.905 69.796 68.868 0.038 0.000 1.060 234 T HN 0.591 nan 8.240 nan 0.000 0.531 235 E N -0.632 119.625 120.200 0.095 0.000 2.440 235 E HA -0.176 4.174 4.350 0.001 0.000 0.246 235 E C -0.970 175.622 176.600 -0.014 0.000 1.165 235 E CA 0.936 57.361 56.400 0.040 0.000 0.726 235 E CB -2.237 27.467 29.700 0.008 0.000 1.271 235 E HN 0.778 nan 8.360 nan 0.000 0.397 236 H N -0.366 118.639 119.070 -0.108 0.000 2.538 236 H HA 0.438 4.994 4.556 0.000 0.000 0.353 236 H C 0.081 175.356 175.328 -0.088 0.000 1.109 236 H CA -0.900 55.067 56.048 -0.135 0.000 1.192 236 H CB 0.969 30.642 29.762 -0.148 0.000 1.555 236 H HN -0.039 nan 8.280 nan 0.000 0.518 237 N N 2.557 121.254 118.700 -0.005 0.000 2.514 237 N HA 0.167 4.907 4.740 0.001 0.000 0.277 237 N C -0.211 175.315 175.510 0.026 0.000 1.126 237 N CA -0.162 52.907 53.050 0.033 0.000 0.978 237 N CB 1.151 39.703 38.487 0.109 0.000 1.106 237 N HN 0.477 nan 8.380 nan 0.000 0.461 238 I N 1.548 122.108 120.570 -0.017 0.000 2.352 238 I HA 0.087 4.257 4.170 0.001 0.000 0.290 238 I C 1.009 177.122 176.117 -0.007 0.000 1.036 238 I CA -0.496 60.773 61.300 -0.052 0.000 1.336 238 I CB 0.589 38.512 38.000 -0.129 0.000 1.407 238 I HN 0.514 nan 8.210 nan 0.000 0.497 239 C N 4.000 123.313 119.300 0.023 0.000 2.543 239 C HA 0.179 4.639 4.460 0.001 0.000 0.289 239 C C 0.809 175.815 174.990 0.028 0.000 1.368 239 C CA 0.142 59.196 59.018 0.060 0.000 1.778 239 C CB -0.676 27.124 27.740 0.100 0.000 2.155 239 C HN 0.724 nan 8.230 nan 0.000 0.529 240 E N -0.535 119.672 120.200 0.012 0.000 2.340 240 E HA 0.649 5.000 4.350 0.001 0.000 0.273 240 E C -1.246 175.350 176.600 -0.007 0.000 0.891 240 E CA -0.067 56.336 56.400 0.005 0.000 0.757 240 E CB 1.675 31.384 29.700 0.015 0.000 1.231 240 E HN 0.221 nan 8.360 nan 0.000 0.439 241 I N 2.715 123.280 120.570 -0.008 0.000 2.410 241 I HA 0.294 4.464 4.170 0.001 0.000 0.286 241 I C -0.474 175.644 176.117 0.002 0.000 1.009 241 I CA -0.809 60.489 61.300 -0.002 0.000 1.111 241 I CB 1.280 39.277 38.000 -0.006 0.000 1.262 241 I HN 0.459 nan 8.210 nan 0.000 0.443 242 N N 5.228 123.931 118.700 0.005 0.000 2.714 242 N HA -0.211 4.529 4.740 0.001 0.000 0.252 242 N C 0.981 176.492 175.510 0.003 0.000 1.014 242 N CA 1.363 54.414 53.050 0.003 0.000 0.735 242 N CB -0.868 37.618 38.487 -0.001 0.000 0.924 242 N HN 1.181 nan 8.380 nan 0.000 0.540 243 G N -1.125 107.678 108.800 0.006 0.000 2.184 243 G HA2 -0.353 3.608 3.960 0.001 0.000 0.264 243 G HA3 -0.353 3.608 3.960 0.001 0.000 0.264 243 G C -0.107 174.798 174.900 0.008 0.000 0.975 243 G CA 0.557 45.661 45.100 0.008 0.000 0.642 243 G HN 0.569 nan 8.290 nan 0.000 0.536 244 Q N 0.531 120.334 119.800 0.005 0.000 2.349 244 Q HA 0.397 4.738 4.340 0.001 0.000 0.254 244 Q C 0.157 176.159 176.000 0.004 0.000 0.980 244 Q CA -0.520 55.285 55.803 0.004 0.000 0.924 244 Q CB 0.885 29.623 28.738 -0.000 0.000 1.209 244 Q HN 0.423 nan 8.270 nan 0.000 0.445 245 N N 1.324 120.030 118.700 0.010 0.000 2.483 245 N HA 0.006 4.747 4.740 0.001 0.000 0.264 245 N C 0.334 175.845 175.510 0.000 0.000 1.197 245 N CA 0.011 53.069 53.050 0.013 0.000 0.927 245 N CB 0.881 39.383 38.487 0.024 0.000 1.065 245 N HN 0.430 nan 8.380 nan 0.000 0.461 246 V N 1.293 121.201 119.914 -0.009 0.000 3.477 246 V HA 0.376 4.496 4.120 0.001 0.000 0.297 246 V C 0.595 176.667 176.094 -0.038 0.000 1.433 246 V CA -0.456 61.829 62.300 -0.026 0.000 1.052 246 V CB -0.331 31.463 31.823 -0.049 0.000 0.895 246 V HN 0.488 nan 8.190 nan 0.000 0.438 247 I N 3.413 123.961 120.570 -0.038 0.000 2.742 247 I HA 0.364 4.534 4.170 0.001 0.000 0.287 247 I C 1.650 177.718 176.117 -0.081 0.000 1.186 247 I CA 1.924 63.169 61.300 -0.093 0.000 1.417 247 I CB -0.431 37.524 38.000 -0.075 0.000 1.377 247 I HN 0.587 nan 8.210 nan 0.000 0.556 248 G N 5.653 114.391 108.800 -0.103 0.000 2.258 248 G HA2 -0.231 3.729 3.960 0.001 0.000 0.233 248 G HA3 -0.231 3.729 3.960 0.001 0.000 0.233 248 G C 0.369 175.248 174.900 -0.033 0.000 1.006 248 G CA -0.296 44.763 45.100 -0.068 0.000 0.620 248 G HN 0.466 nan 8.290 nan 0.000 0.511 249 L N 1.028 122.238 121.223 -0.023 0.000 2.453 249 L HA 0.410 4.751 4.340 0.001 0.000 0.261 249 L C 0.874 177.757 176.870 0.021 0.000 1.179 249 L CA -0.736 54.104 54.840 0.000 0.000 0.813 249 L CB 0.437 42.497 42.059 0.002 0.000 1.110 249 L HN -0.059 nan 8.230 nan 0.000 0.466 250 K N 1.168 121.588 120.400 0.033 0.000 2.258 250 K HA 0.027 4.347 4.320 0.001 0.000 0.264 250 K C 0.525 177.189 176.600 0.105 0.000 1.007 250 K CA -0.223 56.096 56.287 0.054 0.000 0.941 250 K CB 0.630 33.154 32.500 0.039 0.000 0.966 250 K HN 0.439 nan 8.250 nan 0.000 0.480 251 D N 0.698 121.187 120.400 0.149 0.000 2.158 251 D HA -0.155 4.485 4.640 0.001 0.000 0.197 251 D C 1.540 177.984 176.300 0.241 0.000 0.995 251 D CA 1.732 55.906 54.000 0.290 0.000 0.846 251 D CB 0.046 40.948 40.800 0.170 0.000 0.941 251 D HN 0.551 nan 8.370 nan 0.000 0.456 252 S N 0.353 116.123 115.700 0.118 0.000 2.382 252 S HA -0.192 4.279 4.470 0.001 0.000 0.228 252 S C 1.907 176.560 174.600 0.089 0.000 1.027 252 S CA 0.786 59.038 58.200 0.086 0.000 0.991 252 S CB -0.443 62.783 63.200 0.044 0.000 0.823 252 S HN 0.342 nan 8.310 nan 0.000 0.469 253 Q N 0.834 120.681 119.800 0.078 0.000 2.119 253 Q HA 0.086 4.427 4.340 0.001 0.000 0.201 253 Q C 2.226 178.261 176.000 0.058 0.000 0.972 253 Q CA 1.351 57.187 55.803 0.055 0.000 0.847 253 Q CB -0.453 28.307 28.738 0.036 0.000 0.903 253 Q HN 0.588 nan 8.270 nan 0.000 0.433 254 I N 0.635 121.257 120.570 0.085 0.000 2.252 254 I HA -0.258 3.912 4.170 0.001 0.000 0.245 254 I C 2.453 178.610 176.117 0.068 0.000 1.102 254 I CA 0.851 62.161 61.300 0.016 0.000 1.385 254 I CB -0.504 37.427 38.000 -0.115 0.000 1.064 254 I HN 0.159 nan 8.210 nan 0.000 0.414 255 A N 0.722 123.687 122.820 0.242 0.000 1.883 255 A HA -0.269 4.051 4.320 0.001 0.000 0.217 255 A C 2.010 179.647 177.584 0.087 0.000 1.186 255 A CA 2.191 54.355 52.037 0.211 0.000 0.624 255 A CB -0.650 18.466 19.000 0.194 0.000 0.822 255 A HN 0.358 nan 8.150 nan 0.000 0.444 256 D N -0.103 120.335 120.400 0.064 0.000 2.117 256 D HA -0.126 4.515 4.640 0.001 0.000 0.197 256 D C 1.909 178.220 176.300 0.018 0.000 0.987 256 D CA 1.336 55.355 54.000 0.032 0.000 0.829 256 D CB -0.318 40.498 40.800 0.027 0.000 0.961 256 D HN 0.541 nan 8.370 nan 0.000 0.460 257 I N 0.609 121.189 120.570 0.015 0.000 2.179 257 I HA -0.254 3.916 4.170 0.001 0.000 0.242 257 I C 2.487 178.604 176.117 -0.001 0.000 1.088 257 I CA 0.680 61.982 61.300 0.002 0.000 1.357 257 I CB -0.186 37.811 38.000 -0.006 0.000 1.051 257 I HN -0.026 nan 8.210 nan 0.000 0.409 258 L N -0.232 120.992 121.223 0.001 0.000 2.017 258 L HA -0.224 4.116 4.340 0.001 0.000 0.208 258 L C 2.729 179.592 176.870 -0.011 0.000 1.073 258 L CA 1.329 56.167 54.840 -0.003 0.000 0.745 258 L CB -0.601 41.452 42.059 -0.010 0.000 0.894 258 L HN 0.159 nan 8.230 nan 0.000 0.432 259 S N -0.883 114.814 115.700 -0.005 0.000 2.359 259 S HA -0.197 4.273 4.470 0.001 0.000 0.224 259 S C 1.949 176.535 174.600 -0.023 0.000 1.035 259 S CA 1.985 60.174 58.200 -0.019 0.000 1.018 259 S CB -0.285 62.910 63.200 -0.008 0.000 0.876 259 S HN 0.461 nan 8.310 nan 0.000 0.448 260 T N 1.374 115.919 114.554 -0.014 0.000 2.995 260 T HA 0.060 4.410 4.350 0.001 0.000 0.269 260 T C 0.999 175.688 174.700 -0.019 0.000 1.091 260 T CA 0.309 62.400 62.100 -0.015 0.000 1.128 260 T CB -0.133 68.730 68.868 -0.008 0.000 0.891 260 T HN 0.342 nan 8.240 nan 0.000 0.492 261 S N 0.670 116.359 115.700 -0.018 0.000 2.563 261 S HA 0.386 4.856 4.470 0.001 0.000 0.284 261 S C 1.031 175.612 174.600 -0.031 0.000 1.331 261 S CA -0.397 57.790 58.200 -0.021 0.000 1.047 261 S CB 0.231 63.423 63.200 -0.014 0.000 0.859 261 S HN 0.455 nan 8.310 nan 0.000 0.514 262 G N 2.596 111.374 108.800 -0.036 0.000 2.611 262 G HA2 0.221 4.181 3.960 0.001 0.000 0.273 262 G HA3 0.221 4.181 3.960 0.001 0.000 0.273 262 G C 1.070 175.932 174.900 -0.064 0.000 1.305 262 G CA 0.083 45.154 45.100 -0.048 0.000 1.010 262 G HN 0.784 nan 8.290 nan 0.000 0.509 263 T N -0.529 113.976 114.554 -0.083 0.000 2.653 263 T HA -0.154 4.196 4.350 0.001 0.000 0.268 263 T C 1.329 175.925 174.700 -0.173 0.000 1.035 263 T CA 1.079 63.113 62.100 -0.110 0.000 1.154 263 T CB -0.214 68.580 68.868 -0.125 0.000 0.862 263 T HN 0.150 nan 8.240 nan 0.000 0.441 264 V N 2.740 122.515 119.914 -0.232 0.000 2.455 264 V HA 0.267 4.387 4.120 0.001 0.000 0.273 264 V C -0.155 175.886 176.094 -0.089 0.000 1.045 264 V CA -0.332 61.813 62.300 -0.258 0.000 0.976 264 V CB 1.043 32.710 31.823 -0.260 0.000 0.993 264 V HN 0.104 nan 8.190 nan 0.000 0.475 265 V N 4.558 124.458 119.914 -0.023 0.000 2.376 265 V HA 0.374 4.495 4.120 0.001 0.000 0.287 265 V C 0.156 176.277 176.094 0.046 0.000 1.015 265 V CA -0.352 61.963 62.300 0.025 0.000 0.834 265 V CB 1.932 33.794 31.823 0.066 0.000 1.001 265 V HN 0.902 nan 8.190 nan 0.000 0.428 266 T N 6.975 121.546 114.554 0.028 0.000 2.758 266 T HA 0.661 5.011 4.350 0.001 0.000 0.285 266 T C -0.177 174.533 174.700 0.017 0.000 0.981 266 T CA -0.119 61.996 62.100 0.026 0.000 0.965 266 T CB 0.751 69.629 68.868 0.018 0.000 0.927 266 T HN 0.660 nan 8.240 nan 0.000 0.448 267 I N 0.883 121.456 120.570 0.006 0.000 2.603 267 I HA 0.790 4.960 4.170 0.001 0.000 0.300 267 I C -0.043 176.061 176.117 -0.021 0.000 1.017 267 I CA -0.941 60.349 61.300 -0.017 0.000 1.098 267 I CB 2.336 40.305 38.000 -0.052 0.000 1.279 267 I HN 0.523 nan 8.210 nan 0.000 0.437 268 T N 4.802 119.349 114.554 -0.012 0.000 2.829 268 T HA 0.761 5.112 4.350 0.001 0.000 0.282 268 T C -0.195 174.506 174.700 0.001 0.000 0.990 268 T CA -0.603 61.498 62.100 0.002 0.000 1.028 268 T CB 1.468 70.348 68.868 0.020 0.000 0.951 268 T HN 0.743 nan 8.240 nan 0.000 0.460 269 I N -0.533 120.046 120.570 0.015 0.000 3.042 269 I HA 0.807 4.977 4.170 0.001 0.000 0.310 269 I C -1.177 174.991 176.117 0.085 0.000 1.117 269 I CA -1.893 59.432 61.300 0.041 0.000 1.003 269 I CB 2.538 40.549 38.000 0.018 0.000 1.228 269 I HN 0.578 nan 8.210 nan 0.000 0.443 270 M N 2.801 122.438 119.600 0.061 0.000 2.421 270 M HA 0.466 4.947 4.480 0.001 0.000 0.287 270 M C -2.849 173.192 176.300 -0.431 0.000 1.183 270 M CA -1.631 53.626 55.300 -0.071 0.000 0.916 270 M CB 2.741 35.290 32.600 -0.084 0.000 1.701 270 M HN 0.334 nan 8.290 nan 0.000 0.470 271 P HA 0.062 nan 4.420 nan 0.000 0.266 271 P C -0.763 175.882 177.300 -1.092 0.000 1.195 271 P CA -0.056 62.136 63.100 -1.515 0.000 0.768 271 P CB 0.367 31.014 31.700 -1.756 0.000 0.838 272 A N 4.148 126.513 122.820 -0.759 0.000 2.457 272 A HA 0.410 4.731 4.320 0.001 0.000 0.298 272 A C -0.345 177.037 177.584 -0.337 0.000 1.288 272 A CA 0.069 51.878 52.037 -0.381 0.000 0.956 272 A CB -1.135 17.761 19.000 -0.172 0.000 1.135 272 A HN 0.325 nan 8.150 nan 0.000 0.535 273 F N 0.000 119.768 119.950 -0.304 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 57.796 58.000 -0.341 0.000 1.383 273 F CB 0.000 38.640 39.000 -0.600 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574