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 1d4v_1_B DATA FIRST_RESID 119 DATA SEQUENCE PQRVAAHITG TRGRSNTLSS PNSKNEKALG RKINSWESSR SGHSFLSNLH DATA SEQUENCE LRNGELVIHE KGFYYIYSQT YFRFQEEIKE NTKNDKQMVQ YIYKYTSYPD DATA SEQUENCE PILLMKSARN SCWSKDAEYG LYSIYQGGIF ELKENDRIFV SVTNEHLIDM DATA SEQUENCE DHEASFFGAF LVG 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 119 P HA 0.000 nan 4.420 nan 0.000 0.216 119 P C 0.000 177.309 177.300 0.016 0.000 1.155 119 P CA 0.000 63.105 63.100 0.008 0.000 0.800 119 P CB 0.000 31.706 31.700 0.011 0.000 0.726 120 Q N 1.333 121.148 119.800 0.025 0.000 2.751 120 Q HA -0.051 4.288 4.340 -0.001 0.000 0.338 120 Q C -0.292 175.738 176.000 0.050 0.000 1.085 120 Q CA 1.215 57.042 55.803 0.040 0.000 1.123 120 Q CB 0.002 28.769 28.738 0.049 0.000 0.975 120 Q HN 0.087 nan 8.270 nan 0.000 0.399 121 R N 2.737 123.272 120.500 0.057 0.000 2.298 121 R HA 0.296 4.636 4.340 -0.001 0.000 0.310 121 R C -0.773 175.600 176.300 0.123 0.000 1.068 121 R CA -0.515 55.631 56.100 0.076 0.000 0.957 121 R CB 0.836 31.174 30.300 0.062 0.000 1.003 121 R HN 0.293 nan 8.270 nan 0.000 0.454 122 V N 2.757 122.752 119.914 0.134 0.000 2.275 122 V HA 0.618 4.738 4.120 -0.001 0.000 0.272 122 V C -0.083 176.156 176.094 0.242 0.000 1.028 122 V CA -0.390 62.012 62.300 0.170 0.000 0.810 122 V CB 0.783 32.688 31.823 0.135 0.000 1.043 122 V HN 0.991 nan 8.190 nan 0.000 0.453 123 A N 3.859 126.840 122.820 0.268 0.000 2.566 123 A HA 1.031 5.350 4.320 -0.001 0.000 0.290 123 A C -0.994 176.644 177.584 0.089 0.000 1.071 123 A CA -0.066 52.158 52.037 0.312 0.000 0.658 123 A CB 1.749 21.024 19.000 0.458 0.000 1.285 123 A HN 1.724 nan 8.150 nan 0.000 0.427 124 A N -0.104 122.626 122.820 -0.150 0.000 2.604 124 A HA 0.806 5.126 4.320 -0.001 0.000 0.295 124 A C -1.314 175.925 177.584 -0.576 0.000 1.067 124 A CA -0.023 51.622 52.037 -0.654 0.000 0.683 124 A CB 1.265 19.987 19.000 -0.465 0.000 1.281 124 A HN 2.240 nan 8.150 nan 0.000 0.407 125 H N 0.578 119.129 119.070 -0.865 0.000 3.224 125 H HA 0.616 5.171 4.556 -0.001 0.000 0.331 125 H C -1.141 174.010 175.328 -0.296 0.000 1.002 125 H CA -0.364 55.452 56.048 -0.388 0.000 1.473 125 H CB 0.770 30.493 29.762 -0.065 0.000 1.830 125 H HN 0.879 nan 8.280 nan 0.000 0.485 126 I N 2.337 122.613 120.570 -0.490 0.000 2.646 126 I HA 0.763 4.933 4.170 -0.001 0.000 0.299 126 I C -0.692 175.361 176.117 -0.107 0.000 1.036 126 I CA -0.814 60.356 61.300 -0.218 0.000 1.074 126 I CB 2.385 40.264 38.000 -0.203 0.000 1.258 126 I HN 0.625 nan 8.210 nan 0.000 0.430 127 T N 1.122 115.843 114.554 0.279 0.000 2.907 127 T HA 0.691 5.040 4.350 -0.001 0.000 0.290 127 T C 0.384 175.501 174.700 0.694 0.000 1.066 127 T CA -0.488 61.934 62.100 0.536 0.000 1.012 127 T CB 1.296 70.490 68.868 0.544 0.000 1.184 127 T HN 1.011 nan 8.240 nan 0.000 0.522 128 G N 0.128 109.312 108.800 0.639 0.000 2.690 128 G HA2 0.397 4.357 3.960 -0.001 0.000 0.239 128 G HA3 0.397 4.357 3.960 -0.001 0.000 0.239 128 G C 0.745 175.811 174.900 0.277 0.000 1.233 128 G CA 0.004 45.302 45.100 0.331 0.000 0.847 128 G HN 1.130 nan 8.290 nan 0.000 0.588 129 T N -1.602 113.047 114.554 0.159 0.000 3.243 129 T HA 0.324 4.674 4.350 -0.001 0.000 0.264 129 T C 1.446 176.220 174.700 0.123 0.000 1.000 129 T CA -0.064 62.128 62.100 0.154 0.000 0.901 129 T CB 0.178 69.112 68.868 0.109 0.000 1.083 129 T HN 0.749 nan 8.240 nan 0.000 0.559 130 R N 0.388 120.960 120.500 0.121 0.000 2.632 130 R HA -0.252 4.088 4.340 -0.001 0.000 0.149 130 R C 1.843 178.174 176.300 0.052 0.000 0.895 130 R CA 2.264 58.417 56.100 0.088 0.000 1.623 130 R CB -2.026 28.338 30.300 0.106 0.000 0.572 130 R HN 0.548 nan 8.270 nan 0.000 0.671 131 G N 0.066 108.897 108.800 0.052 0.000 2.490 131 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.211 131 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.211 131 G C 1.270 176.185 174.900 0.025 0.000 1.159 131 G CA 0.586 45.706 45.100 0.034 0.000 0.819 131 G HN 0.331 nan 8.290 nan 0.000 0.539 132 R N 0.715 121.235 120.500 0.033 0.000 2.303 132 R HA -0.018 4.322 4.340 -0.001 0.000 0.225 132 R C 2.334 178.635 176.300 0.002 0.000 1.114 132 R CA 0.675 56.788 56.100 0.023 0.000 1.007 132 R CB -0.260 30.062 30.300 0.036 0.000 0.861 132 R HN 0.366 nan 8.270 nan 0.000 0.471 133 S N 0.619 116.319 115.700 0.000 0.000 2.746 133 S HA -0.371 4.099 4.470 -0.001 0.000 0.526 133 S C 0.475 175.032 174.600 -0.072 0.000 0.959 133 S CA 2.121 60.301 58.200 -0.032 0.000 3.281 133 S CB -0.821 62.361 63.200 -0.030 0.000 2.286 133 S HN 0.690 nan 8.310 nan 0.000 0.525 134 N N -0.279 118.384 118.700 -0.062 0.000 2.372 134 N HA 0.460 5.200 4.740 -0.001 0.000 0.291 134 N C 0.730 176.209 175.510 -0.052 0.000 1.024 134 N CA 0.255 53.258 53.050 -0.079 0.000 0.873 134 N CB 1.586 40.032 38.487 -0.068 0.000 1.206 134 N HN 0.660 nan 8.380 nan 0.000 0.486 135 T N 0.876 115.396 114.554 -0.057 0.000 3.401 135 T HA 0.176 4.525 4.350 -0.001 0.000 0.225 135 T C 1.603 176.283 174.700 -0.033 0.000 0.961 135 T CA 0.550 62.631 62.100 -0.032 0.000 1.429 135 T CB -0.344 68.512 68.868 -0.020 0.000 1.213 135 T HN 0.528 nan 8.240 nan 0.000 0.440 136 L N 0.219 121.419 121.223 -0.039 0.000 3.492 136 L HA -0.394 3.945 4.340 -0.001 0.000 0.053 136 L C 1.629 178.482 176.870 -0.027 0.000 4.364 136 L CA 1.675 56.492 54.840 -0.038 0.000 0.630 136 L CB -2.410 39.622 42.059 -0.045 0.000 3.505 136 L HN 0.785 nan 8.230 nan 0.000 0.720 137 S N -2.342 113.344 115.700 -0.024 0.000 3.704 137 S HA -0.285 4.185 4.470 -0.001 0.000 0.630 137 S C 0.911 175.499 174.600 -0.021 0.000 2.383 137 S CA 1.617 59.806 58.200 -0.018 0.000 3.461 137 S CB -1.218 61.974 63.200 -0.013 0.000 0.276 137 S HN 0.991 nan 8.310 nan 0.000 1.191 138 S N 1.922 117.612 115.700 -0.018 0.000 2.427 138 S HA 0.168 4.637 4.470 -0.001 0.000 0.224 138 S C -1.060 173.527 174.600 -0.023 0.000 1.047 138 S CA 1.034 59.222 58.200 -0.020 0.000 0.953 138 S CB -1.376 61.814 63.200 -0.016 0.000 0.824 138 S HN 0.481 nan 8.310 nan 0.000 0.502 139 P HA 0.074 nan 4.420 nan 0.000 0.219 139 P C 0.461 177.743 177.300 -0.030 0.000 1.150 139 P CA 1.116 64.202 63.100 -0.023 0.000 0.814 139 P CB -0.417 31.273 31.700 -0.017 0.000 0.787 140 N N 0.349 119.031 118.700 -0.030 0.000 1.099 140 N HA -0.272 4.467 4.740 -0.001 0.000 0.118 140 N C -0.372 175.110 175.510 -0.046 0.000 0.629 140 N CA 1.759 54.786 53.050 -0.038 0.000 0.827 140 N CB -1.759 36.701 38.487 -0.044 0.000 1.219 140 N HN 0.337 nan 8.380 nan 0.000 0.664 141 S N -3.856 111.807 115.700 -0.062 0.000 2.756 141 S HA 0.585 5.054 4.470 -0.001 0.000 0.295 141 S C -1.459 173.075 174.600 -0.111 0.000 0.945 141 S CA -1.137 57.013 58.200 -0.082 0.000 0.838 141 S CB 1.574 64.730 63.200 -0.074 0.000 1.042 141 S HN 0.869 nan 8.310 nan 0.000 0.467 142 K N 1.231 121.548 120.400 -0.137 0.000 2.137 142 K HA 0.603 4.922 4.320 -0.001 0.000 0.251 142 K C 0.195 176.661 176.600 -0.224 0.000 1.048 142 K CA -0.566 55.622 56.287 -0.166 0.000 0.873 142 K CB 0.519 32.952 32.500 -0.113 0.000 1.442 142 K HN 0.766 nan 8.250 nan 0.000 0.467 143 N N -0.042 118.536 118.700 -0.202 0.000 2.123 143 N HA 0.313 5.052 4.740 -0.001 0.000 0.202 143 N C 0.207 175.728 175.510 0.019 0.000 1.383 143 N CA -0.050 52.920 53.050 -0.133 0.000 0.990 143 N CB 0.245 38.591 38.487 -0.236 0.000 1.258 143 N HN 0.536 nan 8.380 nan 0.000 0.335 144 E N -1.523 118.662 120.200 -0.025 0.000 2.229 144 E HA 0.248 4.597 4.350 -0.001 0.000 0.116 144 E C -0.747 175.808 176.600 -0.076 0.000 2.106 144 E CA -0.402 55.988 56.400 -0.017 0.000 1.231 144 E CB -0.561 29.181 29.700 0.070 0.000 1.405 144 E HN 0.255 nan 8.360 nan 0.000 0.805 145 K N 0.749 121.110 120.400 -0.064 0.000 2.640 145 K HA 0.181 4.501 4.320 -0.001 0.000 0.193 145 K C -0.059 176.459 176.600 -0.136 0.000 1.036 145 K CA 0.610 56.855 56.287 -0.071 0.000 0.962 145 K CB -0.512 31.972 32.500 -0.027 0.000 0.791 145 K HN 0.295 nan 8.250 nan 0.000 0.491 146 A N 1.424 124.087 122.820 -0.261 0.000 2.450 146 A HA 0.167 4.487 4.320 -0.001 0.000 0.255 146 A C 0.038 177.451 177.584 -0.284 0.000 1.096 146 A CA -0.484 51.254 52.037 -0.499 0.000 0.778 146 A CB 0.192 18.721 19.000 -0.785 0.000 1.031 146 A HN 0.072 nan 8.150 nan 0.000 0.494 147 L N 2.188 123.250 121.223 -0.268 0.000 2.464 147 L HA 0.519 4.859 4.340 -0.001 0.000 0.264 147 L C 1.446 178.143 176.870 -0.287 0.000 1.199 147 L CA 1.918 56.551 54.840 -0.346 0.000 0.818 147 L CB -0.217 41.444 42.059 -0.663 0.000 1.102 147 L HN 1.463 nan 8.230 nan 0.000 0.473 148 G N 3.186 111.939 108.800 -0.079 0.000 2.569 148 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.259 148 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.259 148 G C -0.254 174.684 174.900 0.063 0.000 1.263 148 G CA -0.281 44.878 45.100 0.098 0.000 0.928 148 G HN 0.649 nan 8.290 nan 0.000 0.572 149 R N -0.073 120.489 120.500 0.104 0.000 2.575 149 R HA 0.443 4.782 4.340 -0.001 0.000 0.293 149 R C -0.019 176.326 176.300 0.074 0.000 0.983 149 R CA -0.946 55.187 56.100 0.055 0.000 0.887 149 R CB 2.160 32.481 30.300 0.034 0.000 1.184 149 R HN 0.708 nan 8.270 nan 0.000 0.445 150 K N 3.200 123.630 120.400 0.051 0.000 2.484 150 K HA 0.048 4.367 4.320 -0.001 0.000 0.280 150 K C -0.209 176.388 176.600 -0.006 0.000 1.013 150 K CA 0.158 56.488 56.287 0.071 0.000 1.029 150 K CB 0.422 32.865 32.500 -0.094 0.000 0.902 150 K HN 0.504 nan 8.250 nan 0.000 0.481 151 I N 4.782 125.351 120.570 -0.001 0.000 2.396 151 I HA -0.035 4.134 4.170 -0.001 0.000 0.289 151 I C 1.267 177.245 176.117 -0.231 0.000 1.056 151 I CA 0.233 61.399 61.300 -0.223 0.000 1.365 151 I CB 0.676 38.425 38.000 -0.419 0.000 1.407 151 I HN 0.803 nan 8.210 nan 0.000 0.509 152 N N 3.066 121.617 118.700 -0.249 0.000 2.197 152 N HA -0.020 4.719 4.740 -0.001 0.000 0.201 152 N C 0.872 176.287 175.510 -0.159 0.000 1.148 152 N CA 0.118 53.082 53.050 -0.143 0.000 0.883 152 N CB 0.519 38.948 38.487 -0.097 0.000 1.012 152 N HN 0.652 nan 8.380 nan 0.000 0.507 153 S N -0.556 114.953 115.700 -0.319 0.000 2.597 153 S HA 0.146 4.616 4.470 -0.001 0.000 0.224 153 S C -0.045 174.492 174.600 -0.104 0.000 0.955 153 S CA -0.816 57.264 58.200 -0.201 0.000 0.933 153 S CB -0.656 62.430 63.200 -0.191 0.000 0.788 153 S HN 0.232 nan 8.310 nan 0.000 0.488 154 W N 3.987 125.333 121.300 0.075 0.000 2.209 154 W HA 0.180 4.839 4.660 -0.001 0.000 0.344 154 W C 0.773 177.344 176.519 0.086 0.000 1.285 154 W CA -0.925 56.480 57.345 0.100 0.000 1.267 154 W CB 0.381 29.921 29.460 0.133 0.000 1.167 154 W HN 0.295 nan 8.180 nan 0.000 0.574 155 E N 0.341 120.752 120.200 0.352 0.000 2.383 155 E HA 0.136 4.485 4.350 -0.001 0.000 0.264 155 E C 0.568 177.276 176.600 0.179 0.000 1.050 155 E CA -0.046 56.486 56.400 0.219 0.000 0.896 155 E CB 1.047 30.866 29.700 0.197 0.000 0.982 155 E HN 0.427 nan 8.360 nan 0.000 0.424 156 S N 0.994 116.772 115.700 0.131 0.000 2.540 156 S HA 0.109 4.579 4.470 -0.001 0.000 0.218 156 S C 0.234 174.880 174.600 0.077 0.000 0.977 156 S CA -0.293 57.969 58.200 0.104 0.000 0.918 156 S CB -0.088 63.176 63.200 0.107 0.000 0.806 156 S HN 0.522 nan 8.310 nan 0.000 0.496 157 S N 0.434 116.174 115.700 0.068 0.000 2.667 157 S HA 0.637 5.107 4.470 -0.001 0.000 0.292 157 S C -0.525 174.098 174.600 0.037 0.000 1.126 157 S CA -1.095 57.136 58.200 0.053 0.000 0.881 157 S CB 1.064 64.293 63.200 0.049 0.000 1.132 157 S HN 0.112 nan 8.310 nan 0.000 0.492 158 R N 1.296 121.820 120.500 0.039 0.000 2.640 158 R HA 0.391 4.731 4.340 -0.001 0.000 0.270 158 R C 0.354 176.632 176.300 -0.037 0.000 1.024 158 R CA 0.538 56.654 56.100 0.028 0.000 1.085 158 R CB 0.415 30.738 30.300 0.039 0.000 0.963 158 R HN 1.026 nan 8.270 nan 0.000 0.426 159 S N -0.409 115.225 115.700 -0.111 0.000 2.688 159 S HA 0.376 4.845 4.470 -0.001 0.000 0.275 159 S C 0.626 175.061 174.600 -0.274 0.000 1.175 159 S CA -0.375 57.670 58.200 -0.259 0.000 0.818 159 S CB 1.347 64.218 63.200 -0.549 0.000 1.157 159 S HN 0.494 nan 8.310 nan 0.000 0.482 160 G N -0.309 108.315 108.800 -0.293 0.000 2.848 160 G HA2 0.225 4.185 3.960 -0.001 0.000 0.208 160 G HA3 0.225 4.185 3.960 -0.001 0.000 0.208 160 G C 0.592 175.449 174.900 -0.071 0.000 1.152 160 G CA 0.757 45.789 45.100 -0.114 0.000 0.789 160 G HN 1.090 nan 8.290 nan 0.000 0.531 161 H N -1.904 117.168 119.070 0.004 0.000 3.367 161 H HA 0.416 4.971 4.556 -0.001 0.000 0.257 161 H C 0.388 175.824 175.328 0.180 0.000 1.201 161 H CA -0.115 55.958 56.048 0.041 0.000 1.102 161 H CB -0.083 29.638 29.762 -0.068 0.000 1.656 161 H HN 0.197 nan 8.280 nan 0.000 0.662 162 S N 0.104 115.838 115.700 0.056 0.000 2.607 162 S HA 0.748 5.218 4.470 -0.001 0.000 0.273 162 S C -1.125 173.640 174.600 0.275 0.000 1.148 162 S CA -0.579 57.762 58.200 0.235 0.000 0.833 162 S CB 2.295 65.579 63.200 0.141 0.000 1.130 162 S HN 0.529 nan 8.310 nan 0.000 0.470 163 F N -1.565 118.415 119.950 0.050 0.000 2.799 163 F HA 0.765 5.291 4.527 -0.001 0.000 0.316 163 F C -2.774 173.044 175.800 0.030 0.000 1.155 163 F CA -1.448 56.566 58.000 0.024 0.000 0.916 163 F CB 0.675 39.684 39.000 0.016 0.000 1.294 163 F HN 0.643 nan 8.300 nan 0.000 0.447 164 L N 2.398 123.611 121.223 -0.017 0.000 2.441 164 L HA 0.611 4.951 4.340 -0.001 0.000 0.270 164 L C -0.797 176.152 176.870 0.131 0.000 0.973 164 L CA -0.701 54.088 54.840 -0.086 0.000 0.842 164 L CB 2.047 44.080 42.059 -0.044 0.000 1.239 164 L HN 0.850 nan 8.230 nan 0.000 0.406 165 S N 3.678 119.475 115.700 0.163 0.000 2.707 165 S HA 0.404 4.874 4.470 -0.001 0.000 0.312 165 S C 0.052 174.733 174.600 0.134 0.000 1.116 165 S CA -0.431 57.893 58.200 0.208 0.000 1.078 165 S CB 0.286 63.670 63.200 0.307 0.000 0.997 165 S HN 0.727 nan 8.310 nan 0.000 0.477 166 N N 2.089 120.867 118.700 0.129 0.000 2.758 166 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 166 N C -1.333 174.097 175.510 -0.133 0.000 1.076 166 N CA 1.052 54.190 53.050 0.147 0.000 0.696 166 N CB -1.349 37.241 38.487 0.172 0.000 0.979 166 N HN 0.614 nan 8.380 nan 0.000 0.550 167 L N -0.464 120.564 121.223 -0.325 0.000 2.710 167 L HA 0.444 4.784 4.340 -0.001 0.000 0.260 167 L C -0.129 176.582 176.870 -0.264 0.000 0.993 167 L CA -0.809 53.658 54.840 -0.622 0.000 0.877 167 L CB 1.893 43.760 42.059 -0.321 0.000 1.461 167 L HN 0.283 nan 8.230 nan 0.000 0.413 168 H N 0.929 119.846 119.070 -0.256 0.000 2.977 168 H HA 0.591 5.146 4.556 -0.001 0.000 0.350 168 H C -2.003 173.313 175.328 -0.019 0.000 1.238 168 H CA -0.885 55.144 56.048 -0.033 0.000 1.124 168 H CB 1.932 31.768 29.762 0.123 0.000 1.866 168 H HN 0.471 nan 8.280 nan 0.000 0.550 169 L N 1.649 122.899 121.223 0.045 0.000 2.325 169 L HA 0.516 4.855 4.340 -0.001 0.000 0.278 169 L C -0.208 176.725 176.870 0.104 0.000 1.023 169 L CA -0.438 54.413 54.840 0.018 0.000 0.811 169 L CB 1.267 43.371 42.059 0.076 0.000 1.249 169 L HN 0.922 nan 8.230 nan 0.000 0.431 170 R N 4.809 125.344 120.500 0.059 0.000 2.531 170 R HA 0.248 4.587 4.340 -0.001 0.000 0.293 170 R C -0.622 175.711 176.300 0.055 0.000 1.124 170 R CA -0.309 55.839 56.100 0.080 0.000 0.945 170 R CB 0.592 30.936 30.300 0.074 0.000 1.195 170 R HN 0.794 nan 8.270 nan 0.000 0.433 171 N N 2.789 121.521 118.700 0.053 0.000 2.725 171 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 171 N C 0.655 176.192 175.510 0.045 0.000 1.103 171 N CA 1.922 54.985 53.050 0.021 0.000 0.707 171 N CB -1.125 37.345 38.487 -0.029 0.000 1.043 171 N HN 1.120 nan 8.380 nan 0.000 0.553 172 G N -1.366 107.516 108.800 0.136 0.000 2.176 172 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.253 172 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.253 172 G C -0.285 174.833 174.900 0.362 0.000 0.979 172 G CA 0.535 45.801 45.100 0.276 0.000 0.641 172 G HN 0.570 nan 8.290 nan 0.000 0.530 173 E N -0.026 120.306 120.200 0.219 0.000 2.179 173 E HA 0.642 4.991 4.350 -0.001 0.000 0.275 173 E C -0.022 176.652 176.600 0.124 0.000 0.945 173 E CA -0.863 55.687 56.400 0.249 0.000 0.792 173 E CB 1.937 31.742 29.700 0.176 0.000 1.125 173 E HN 0.228 nan 8.360 nan 0.000 0.397 174 L N 2.769 124.055 121.223 0.104 0.000 2.305 174 L HA 0.246 4.585 4.340 -0.001 0.000 0.281 174 L C -0.576 176.189 176.870 -0.175 0.000 1.085 174 L CA -0.722 54.032 54.840 -0.142 0.000 0.813 174 L CB 0.952 42.811 42.059 -0.334 0.000 1.157 174 L HN 0.290 nan 8.230 nan 0.000 0.436 175 V N 4.838 124.556 119.914 -0.327 0.000 2.398 175 V HA 0.333 4.452 4.120 -0.001 0.000 0.286 175 V C 0.355 176.296 176.094 -0.255 0.000 1.026 175 V CA -0.720 61.406 62.300 -0.291 0.000 0.868 175 V CB 1.700 33.228 31.823 -0.492 0.000 0.982 175 V HN 0.406 nan 8.190 nan 0.000 0.443 176 I N 4.284 124.771 120.570 -0.137 0.000 2.474 176 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 176 I C 1.086 177.300 176.117 0.162 0.000 1.048 176 I CA 0.390 61.616 61.300 -0.124 0.000 1.383 176 I CB 0.589 38.476 38.000 -0.188 0.000 1.412 176 I HN 0.773 nan 8.210 nan 0.000 0.531 177 H N 3.012 122.118 119.070 0.060 0.000 2.481 177 H HA 0.254 4.809 4.556 -0.001 0.000 0.291 177 H C -0.081 175.307 175.328 0.101 0.000 1.009 177 H CA -0.073 56.032 56.048 0.095 0.000 1.282 177 H CB 0.991 30.823 29.762 0.117 0.000 1.457 177 H HN 0.539 nan 8.280 nan 0.000 0.525 178 E N 2.275 122.641 120.200 0.276 0.000 2.133 178 E HA 0.151 4.501 4.350 -0.001 0.000 0.274 178 E C -0.698 176.049 176.600 0.245 0.000 0.930 178 E CA -0.485 56.046 56.400 0.218 0.000 0.770 178 E CB 2.302 32.118 29.700 0.194 0.000 1.104 178 E HN 0.115 nan 8.360 nan 0.000 0.403 179 K N 1.927 122.419 120.400 0.154 0.000 2.469 179 K HA 0.277 4.597 4.320 -0.001 0.000 0.274 179 K C 0.040 176.708 176.600 0.114 0.000 0.983 179 K CA 0.514 56.881 56.287 0.134 0.000 0.974 179 K CB 0.447 32.980 32.500 0.056 0.000 0.913 179 K HN 0.722 nan 8.250 nan 0.000 0.493 180 G N 2.264 111.142 108.800 0.129 0.000 2.327 180 G HA2 0.124 4.084 3.960 -0.001 0.000 0.291 180 G HA3 0.124 4.084 3.960 -0.001 0.000 0.291 180 G C -1.602 173.334 174.900 0.060 0.000 1.290 180 G CA -1.059 43.987 45.100 -0.089 0.000 0.857 180 G HN 0.469 nan 8.290 nan 0.000 0.520 181 F N 0.585 120.564 119.950 0.048 0.000 2.411 181 F HA 0.601 5.127 4.527 -0.001 0.000 0.350 181 F C -0.356 175.430 175.800 -0.023 0.000 1.114 181 F CA -0.540 57.501 58.000 0.070 0.000 1.135 181 F CB 1.295 40.302 39.000 0.013 0.000 1.120 181 F HN 0.259 nan 8.300 nan 0.000 0.495 182 Y N 2.254 122.684 120.300 0.217 0.000 2.376 182 Y HA 0.236 4.786 4.550 -0.001 0.000 0.340 182 Y C -0.647 175.256 175.900 0.004 0.000 0.965 182 Y CA -1.392 56.753 58.100 0.076 0.000 1.078 182 Y CB 1.261 39.743 38.460 0.036 0.000 1.193 182 Y HN 0.438 nan 8.280 nan 0.000 0.452 183 Y N 4.746 124.924 120.300 -0.204 0.000 2.365 183 Y HA 0.579 5.129 4.550 -0.001 0.000 0.340 183 Y C -0.837 174.979 175.900 -0.141 0.000 1.016 183 Y CA -0.634 57.306 58.100 -0.267 0.000 1.196 183 Y CB 0.168 38.212 38.460 -0.693 0.000 1.167 183 Y HN 0.476 nan 8.280 nan 0.000 0.509 184 I N 8.318 128.629 120.570 -0.431 0.000 2.530 184 I HA 0.378 4.548 4.170 -0.001 0.000 0.297 184 I C -1.161 174.758 176.117 -0.330 0.000 1.011 184 I CA -1.102 60.040 61.300 -0.263 0.000 1.107 184 I CB 1.493 39.416 38.000 -0.127 0.000 1.285 184 I HN 0.650 nan 8.210 nan 0.000 0.436 185 Y N 2.954 123.167 120.300 -0.146 0.000 2.625 185 Y HA 0.819 5.368 4.550 -0.001 0.000 0.338 185 Y C -0.871 175.044 175.900 0.025 0.000 1.123 185 Y CA -1.203 56.806 58.100 -0.151 0.000 1.046 185 Y CB 1.719 40.226 38.460 0.079 0.000 1.299 185 Y HN 0.472 nan 8.280 nan 0.000 0.464 186 S N 1.104 116.767 115.700 -0.061 0.000 2.535 186 S HA 0.416 4.885 4.470 -0.001 0.000 0.272 186 S C -2.134 172.385 174.600 -0.136 0.000 1.149 186 S CA -0.624 57.558 58.200 -0.030 0.000 0.888 186 S CB 1.831 64.948 63.200 -0.138 0.000 1.110 186 S HN 0.973 nan 8.310 nan 0.000 0.463 187 Q N 1.882 121.535 119.800 -0.245 0.000 2.340 187 Q HA 0.648 4.988 4.340 -0.001 0.000 0.268 187 Q C -1.332 174.545 176.000 -0.206 0.000 1.031 187 Q CA -0.443 55.184 55.803 -0.293 0.000 0.804 187 Q CB 2.000 30.325 28.738 -0.687 0.000 1.286 187 Q HN 0.635 nan 8.270 nan 0.000 0.448 188 T N 3.422 117.957 114.554 -0.031 0.000 2.881 188 T HA 0.294 4.643 4.350 -0.001 0.000 0.291 188 T C -1.901 172.840 174.700 0.068 0.000 0.990 188 T CA -0.350 61.738 62.100 -0.020 0.000 0.976 188 T CB 0.525 69.344 68.868 -0.083 0.000 0.970 188 T HN 0.543 nan 8.240 nan 0.000 0.438 189 Y N 6.135 126.364 120.300 -0.118 0.000 2.425 189 Y HA 0.549 5.098 4.550 -0.001 0.000 0.347 189 Y C -1.357 174.509 175.900 -0.057 0.000 0.976 189 Y CA -1.982 56.113 58.100 -0.008 0.000 1.190 189 Y CB -0.120 38.348 38.460 0.013 0.000 1.136 189 Y HN 0.598 nan 8.280 nan 0.000 0.517 190 F N 6.629 126.704 119.950 0.207 0.000 2.404 190 F HA 0.480 5.007 4.527 -0.001 0.000 0.358 190 F C 0.381 176.151 175.800 -0.051 0.000 1.120 190 F CA -0.279 57.781 58.000 0.099 0.000 1.144 190 F CB 0.897 40.040 39.000 0.239 0.000 1.133 190 F HN 0.367 nan 8.300 nan 0.000 0.495 191 R N 5.524 125.960 120.500 -0.107 0.000 2.502 191 R HA 0.619 4.959 4.340 -0.001 0.000 0.300 191 R C -1.922 174.383 176.300 0.009 0.000 0.984 191 R CA -0.583 55.336 56.100 -0.301 0.000 0.882 191 R CB 1.020 30.848 30.300 -0.786 0.000 1.180 191 R HN 0.574 nan 8.270 nan 0.000 0.444 192 F N 0.670 120.650 119.950 0.050 0.000 2.641 192 F HA 0.409 4.936 4.527 -0.001 0.000 0.308 192 F C -1.425 174.441 175.800 0.110 0.000 1.105 192 F CA -1.069 56.970 58.000 0.064 0.000 0.964 192 F CB 1.668 40.722 39.000 0.089 0.000 1.294 192 F HN 0.407 nan 8.300 nan 0.000 0.442 193 Q N 2.308 122.241 119.800 0.221 0.000 2.256 193 Q HA 0.524 4.863 4.340 -0.001 0.000 0.257 193 Q C -1.223 174.932 176.000 0.259 0.000 0.936 193 Q CA -0.394 55.507 55.803 0.164 0.000 0.903 193 Q CB 1.672 30.461 28.738 0.085 0.000 1.263 193 Q HN 0.810 nan 8.270 nan 0.000 0.440 194 E N 1.656 121.969 120.200 0.189 0.000 2.272 194 E HA 0.368 4.717 4.350 -0.001 0.000 0.269 194 E C -1.313 175.298 176.600 0.017 0.000 0.877 194 E CA -0.900 55.583 56.400 0.137 0.000 0.755 194 E CB 1.712 31.519 29.700 0.177 0.000 1.192 194 E HN 0.452 nan 8.360 nan 0.000 0.422 195 E N 4.940 125.152 120.200 0.020 0.000 2.489 195 E HA 0.253 4.602 4.350 -0.001 0.000 0.232 195 E C -0.521 176.077 176.600 -0.005 0.000 0.990 195 E CA -0.559 55.839 56.400 -0.004 0.000 0.768 195 E CB 0.695 30.400 29.700 0.008 0.000 1.270 195 E HN 0.694 nan 8.360 nan 0.000 0.423 196 I N 2.925 123.483 120.570 -0.020 0.000 2.916 196 I HA 0.150 4.319 4.170 -0.001 0.000 0.190 196 I C -0.002 176.115 176.117 -0.001 0.000 1.359 196 I CA 0.272 61.569 61.300 -0.006 0.000 0.727 196 I CB 0.480 38.477 38.000 -0.006 0.000 1.767 196 I HN 0.581 nan 8.210 nan 0.000 1.029 197 K N -0.041 120.362 120.400 0.005 0.000 2.680 197 K HA 0.171 4.490 4.320 -0.001 0.000 0.295 197 K C 0.008 176.613 176.600 0.008 0.000 1.052 197 K CA -0.597 55.692 56.287 0.005 0.000 0.863 197 K CB 1.065 33.568 32.500 0.005 0.000 1.549 197 K HN 0.710 nan 8.250 nan 0.000 0.391 198 E N 0.475 120.679 120.200 0.006 0.000 3.479 198 E HA -0.299 4.051 4.350 -0.001 0.000 0.435 198 E C -0.324 176.282 176.600 0.011 0.000 1.512 198 E CA 1.701 58.106 56.400 0.007 0.000 1.389 198 E CB -0.358 29.345 29.700 0.006 0.000 1.191 198 E HN 0.422 nan 8.360 nan 0.000 0.393 199 N N 1.570 120.277 118.700 0.011 0.000 2.414 199 N HA 0.056 4.796 4.740 -0.001 0.000 0.256 199 N C -0.448 175.071 175.510 0.017 0.000 1.029 199 N CA 0.092 53.150 53.050 0.014 0.000 0.948 199 N CB 1.345 39.838 38.487 0.010 0.000 1.102 199 N HN 0.233 nan 8.380 nan 0.000 0.496 200 T N 1.150 115.718 114.554 0.024 0.000 2.689 200 T HA -0.233 4.116 4.350 -0.001 0.000 0.318 200 T C 1.123 175.837 174.700 0.024 0.000 1.006 200 T CA 1.278 63.397 62.100 0.031 0.000 1.158 200 T CB 0.266 69.156 68.868 0.037 0.000 1.086 200 T HN 0.832 nan 8.240 nan 0.000 0.474 201 K N 0.753 121.170 120.400 0.029 0.000 1.836 201 K HA 0.030 4.349 4.320 -0.001 0.000 0.128 201 K C -0.455 176.160 176.600 0.025 0.000 2.070 201 K CA 0.589 56.887 56.287 0.019 0.000 0.974 201 K CB -0.624 31.884 32.500 0.012 0.000 2.150 201 K HN 0.808 nan 8.250 nan 0.000 0.386 202 N N 0.670 119.398 118.700 0.048 0.000 2.419 202 N HA 0.488 5.227 4.740 -0.001 0.000 0.264 202 N C -1.320 174.247 175.510 0.094 0.000 1.031 202 N CA -0.468 52.626 53.050 0.074 0.000 0.951 202 N CB 1.320 39.873 38.487 0.110 0.000 1.101 202 N HN -0.046 nan 8.380 nan 0.000 0.488 203 D N 1.061 121.491 120.400 0.049 0.000 2.219 203 D HA 0.123 4.762 4.640 -0.001 0.000 0.191 203 D C -1.513 174.747 176.300 -0.066 0.000 1.272 203 D CA -0.423 53.575 54.000 -0.002 0.000 0.873 203 D CB 0.922 41.712 40.800 -0.018 0.000 1.730 203 D HN 0.516 nan 8.370 nan 0.000 0.519 204 K N 2.022 122.345 120.400 -0.128 0.000 2.182 204 K HA 0.541 4.860 4.320 -0.001 0.000 0.262 204 K C -0.263 176.180 176.600 -0.262 0.000 0.957 204 K CA -0.816 55.354 56.287 -0.195 0.000 0.842 204 K CB 2.175 34.512 32.500 -0.272 0.000 1.099 204 K HN 0.217 nan 8.250 nan 0.000 0.438 205 Q N 2.629 122.293 119.800 -0.227 0.000 2.340 205 Q HA 0.315 4.655 4.340 -0.001 0.000 0.259 205 Q C -0.837 174.962 176.000 -0.335 0.000 0.964 205 Q CA -0.224 55.430 55.803 -0.248 0.000 0.900 205 Q CB 1.503 30.153 28.738 -0.146 0.000 1.228 205 Q HN 0.361 nan 8.270 nan 0.000 0.449 206 M N 3.289 122.578 119.600 -0.518 0.000 2.047 206 M HA 0.384 4.864 4.480 -0.001 0.000 0.342 206 M C -1.075 174.884 176.300 -0.569 0.000 1.058 206 M CA -0.566 54.201 55.300 -0.889 0.000 0.991 206 M CB 1.170 32.930 32.600 -1.400 0.000 1.474 206 M HN 0.228 nan 8.290 nan 0.000 0.419 207 V N 2.777 122.496 119.914 -0.325 0.000 2.588 207 V HA 0.419 4.538 4.120 -0.001 0.000 0.304 207 V C -0.524 175.442 176.094 -0.213 0.000 1.042 207 V CA -0.803 61.311 62.300 -0.310 0.000 0.877 207 V CB 1.934 33.499 31.823 -0.429 0.000 0.996 207 V HN 0.753 nan 8.190 nan 0.000 0.425 208 Q N 3.111 122.750 119.800 -0.269 0.000 2.333 208 Q HA 0.530 4.870 4.340 -0.001 0.000 0.265 208 Q C -2.000 173.778 176.000 -0.369 0.000 0.989 208 Q CA -0.510 55.203 55.803 -0.151 0.000 0.842 208 Q CB 1.468 30.194 28.738 -0.020 0.000 1.262 208 Q HN 0.745 nan 8.270 nan 0.000 0.451 209 Y N 3.100 123.368 120.300 -0.053 0.000 2.409 209 Y HA 0.527 5.077 4.550 -0.001 0.000 0.339 209 Y C -0.019 175.706 175.900 -0.291 0.000 1.033 209 Y CA -0.830 57.152 58.100 -0.197 0.000 1.094 209 Y CB 1.575 39.947 38.460 -0.146 0.000 1.210 209 Y HN 0.454 nan 8.280 nan 0.000 0.456 210 I N 3.601 123.981 120.570 -0.317 0.000 2.410 210 I HA 0.327 4.496 4.170 -0.001 0.000 0.286 210 I C -1.216 174.514 176.117 -0.644 0.000 1.009 210 I CA -0.710 60.342 61.300 -0.414 0.000 1.111 210 I CB 1.095 38.886 38.000 -0.348 0.000 1.262 210 I HN 0.572 nan 8.210 nan 0.000 0.443 211 Y N 5.047 124.917 120.300 -0.716 0.000 2.587 211 Y HA 0.570 5.119 4.550 -0.001 0.000 0.337 211 Y C -0.066 175.431 175.900 -0.670 0.000 1.065 211 Y CA -0.713 56.895 58.100 -0.820 0.000 1.126 211 Y CB 2.060 39.716 38.460 -1.340 0.000 1.279 211 Y HN 0.421 nan 8.280 nan 0.000 0.489 212 K N 0.189 120.446 120.400 -0.238 0.000 2.469 212 K HA 0.552 4.872 4.320 -0.001 0.000 0.254 212 K C -2.316 174.269 176.600 -0.025 0.000 0.939 212 K CA -0.836 55.398 56.287 -0.089 0.000 0.812 212 K CB 1.866 34.310 32.500 -0.094 0.000 1.301 212 K HN 0.681 nan 8.250 nan 0.000 0.433 213 Y N 1.234 121.632 120.300 0.163 0.000 2.335 213 Y HA 0.324 4.874 4.550 -0.001 0.000 0.338 213 Y C -0.041 175.926 175.900 0.111 0.000 0.977 213 Y CA -0.260 57.938 58.100 0.163 0.000 1.114 213 Y CB 2.651 41.209 38.460 0.162 0.000 1.182 213 Y HN 0.765 nan 8.280 nan 0.000 0.463 214 T N -0.272 114.463 114.554 0.302 0.000 2.644 214 T HA 0.082 4.431 4.350 -0.001 0.000 0.253 214 T C 0.452 175.278 174.700 0.210 0.000 0.910 214 T CA -0.609 61.613 62.100 0.203 0.000 1.066 214 T CB 0.595 69.558 68.868 0.158 0.000 1.484 214 T HN 0.497 nan 8.240 nan 0.000 0.560 215 S N 0.424 116.225 115.700 0.169 0.000 2.871 215 S HA 0.206 4.676 4.470 -0.001 0.000 0.254 215 S C -0.553 174.169 174.600 0.202 0.000 1.088 215 S CA -0.450 57.836 58.200 0.144 0.000 1.166 215 S CB -1.026 62.238 63.200 0.107 0.000 0.826 215 S HN 0.538 nan 8.310 nan 0.000 0.471 216 Y N 0.966 121.325 120.300 0.098 0.000 2.425 216 Y HA 0.494 5.043 4.550 -0.001 0.000 0.344 216 Y C -2.342 173.634 175.900 0.127 0.000 0.969 216 Y CA -2.269 55.886 58.100 0.091 0.000 1.052 216 Y CB 1.557 40.067 38.460 0.083 0.000 1.215 216 Y HN 0.012 nan 8.280 nan 0.000 0.451 217 P HA -0.136 nan 4.420 nan 0.000 0.216 217 P C -0.714 176.570 177.300 -0.027 0.000 1.154 217 P CA 1.742 64.694 63.100 -0.247 0.000 0.865 217 P CB 0.276 31.755 31.700 -0.367 0.000 0.789 218 D N -0.696 119.651 120.400 -0.089 0.000 2.193 218 D HA 0.217 4.857 4.640 -0.001 0.000 0.249 218 D C -2.301 174.104 176.300 0.176 0.000 1.034 218 D CA -1.936 52.146 54.000 0.136 0.000 0.902 218 D CB 0.324 41.197 40.800 0.121 0.000 1.182 218 D HN 0.082 nan 8.370 nan 0.000 0.436 219 P HA 0.248 nan 4.420 nan 0.000 0.275 219 P C -0.372 176.915 177.300 -0.021 0.000 1.228 219 P CA -0.193 62.649 63.100 -0.431 0.000 0.786 219 P CB 1.013 32.242 31.700 -0.784 0.000 0.927 220 I N 2.998 123.590 120.570 0.036 0.000 2.355 220 I HA 0.238 4.408 4.170 -0.001 0.000 0.288 220 I C 0.802 176.901 176.117 -0.030 0.000 0.999 220 I CA -1.046 60.285 61.300 0.051 0.000 1.163 220 I CB 1.387 39.381 38.000 -0.010 0.000 1.316 220 I HN 0.196 nan 8.210 nan 0.000 0.454 221 L N 6.489 127.628 121.223 -0.140 0.000 2.490 221 L HA 0.097 4.437 4.340 -0.001 0.000 0.274 221 L C 0.675 177.282 176.870 -0.437 0.000 1.201 221 L CA 0.531 55.016 54.840 -0.591 0.000 0.869 221 L CB 0.964 42.722 42.059 -0.501 0.000 1.123 221 L HN 0.751 nan 8.230 nan 0.000 0.484 222 L N 4.180 125.053 121.223 -0.584 0.000 2.445 222 L HA 0.262 4.602 4.340 -0.001 0.000 0.207 222 L C 0.237 176.833 176.870 -0.456 0.000 1.053 222 L CA 0.385 54.805 54.840 -0.699 0.000 0.841 222 L CB 0.253 41.556 42.059 -1.259 0.000 1.074 222 L HN 0.586 nan 8.230 nan 0.000 0.479 223 M N 0.054 119.412 119.600 -0.404 0.000 2.465 223 M HA 0.344 4.824 4.480 -0.001 0.000 0.284 223 M C -1.627 174.542 176.300 -0.218 0.000 1.212 223 M CA -0.486 54.685 55.300 -0.215 0.000 0.910 223 M CB 3.279 35.786 32.600 -0.155 0.000 1.725 223 M HN -0.088 nan 8.290 nan 0.000 0.477 224 K N 0.226 120.531 120.400 -0.159 0.000 2.477 224 K HA 0.865 5.184 4.320 -0.001 0.000 0.255 224 K C -1.280 175.210 176.600 -0.184 0.000 0.952 224 K CA -0.836 55.316 56.287 -0.225 0.000 0.826 224 K CB 2.544 34.918 32.500 -0.210 0.000 1.331 224 K HN 0.517 nan 8.250 nan 0.000 0.437 225 S N 0.511 116.073 115.700 -0.229 0.000 2.614 225 S HA 0.726 5.195 4.470 -0.001 0.000 0.275 225 S C -1.774 172.723 174.600 -0.172 0.000 1.161 225 S CA -0.448 57.669 58.200 -0.139 0.000 0.969 225 S CB 1.406 64.562 63.200 -0.072 0.000 1.059 225 S HN 0.896 nan 8.310 nan 0.000 0.482 226 A N 4.379 127.115 122.820 -0.140 0.000 2.469 226 A HA 1.019 5.339 4.320 -0.001 0.000 0.299 226 A C -1.031 176.467 177.584 -0.143 0.000 1.098 226 A CA -0.855 51.078 52.037 -0.172 0.000 0.737 226 A CB 1.375 20.269 19.000 -0.177 0.000 1.312 226 A HN 0.706 nan 8.150 nan 0.000 0.414 227 R N 0.341 120.710 120.500 -0.219 0.000 2.740 227 R HA 0.435 4.775 4.340 -0.001 0.000 0.273 227 R C -1.417 174.671 176.300 -0.355 0.000 0.998 227 R CA -0.587 55.376 56.100 -0.228 0.000 0.900 227 R CB 1.718 31.898 30.300 -0.199 0.000 1.223 227 R HN 1.042 nan 8.270 nan 0.000 0.466 228 N N -1.764 116.730 118.700 -0.343 0.000 2.272 228 N HA 0.354 5.094 4.740 -0.001 0.000 0.305 228 N C -0.624 174.576 175.510 -0.517 0.000 1.103 228 N CA -0.746 52.076 53.050 -0.380 0.000 0.791 228 N CB 1.719 40.057 38.487 -0.248 0.000 1.356 228 N HN 0.521 nan 8.380 nan 0.000 0.486 229 S N 0.131 115.489 115.700 -0.570 0.000 2.584 229 S HA 0.137 4.606 4.470 -0.001 0.000 0.270 229 S C 0.663 174.774 174.600 -0.814 0.000 1.346 229 S CA -0.726 56.996 58.200 -0.796 0.000 1.018 229 S CB 1.129 63.935 63.200 -0.656 0.000 0.899 229 S HN 0.852 nan 8.310 nan 0.000 0.542 230 C N 2.978 121.544 119.300 -1.223 0.000 3.434 230 C HA 0.325 4.785 4.460 -0.001 0.000 0.227 230 C C 2.223 176.962 174.990 -0.419 0.000 2.110 230 C CA 0.277 58.880 59.018 -0.692 0.000 1.357 230 C CB -1.549 25.922 27.740 -0.448 0.000 1.454 230 C HN 1.076 nan 8.230 nan 0.000 0.755 231 W N 1.685 123.020 121.300 0.057 0.000 1.962 231 W HA -0.090 4.570 4.660 -0.001 0.000 0.304 231 W C 0.623 177.158 176.519 0.027 0.000 1.137 231 W CA 1.213 58.578 57.345 0.033 0.000 1.019 231 W CB -2.314 27.161 29.460 0.025 0.000 0.943 231 W HN 0.655 nan 8.180 nan 0.000 0.545 232 S N 0.644 116.801 115.700 0.762 0.000 2.871 232 S HA -0.094 4.375 4.470 -0.001 0.000 0.854 232 S C 0.308 175.010 174.600 0.170 0.000 0.894 232 S CA 0.099 58.538 58.200 0.397 0.000 1.455 232 S CB -0.278 63.071 63.200 0.250 0.000 1.043 232 S HN 0.625 nan 8.310 nan 0.000 0.226 233 K N 0.975 121.424 120.400 0.082 0.000 11.017 233 K HA -0.278 4.042 4.320 -0.001 0.000 0.514 233 K C 0.148 176.734 176.600 -0.023 0.000 0.416 233 K CA 2.435 58.736 56.287 0.023 0.000 1.853 233 K CB -1.269 31.254 32.500 0.037 0.000 0.797 233 K HN 0.904 nan 8.250 nan 0.000 1.242 234 D N 1.294 121.694 120.400 -0.001 0.000 2.498 234 D HA 0.475 5.115 4.640 -0.001 0.000 0.229 234 D C -1.125 175.122 176.300 -0.088 0.000 1.188 234 D CA 0.824 54.805 54.000 -0.033 0.000 1.028 234 D CB -0.208 40.593 40.800 0.002 0.000 1.087 234 D HN 0.547 nan 8.370 nan 0.000 0.510 235 A N 3.117 125.799 122.820 -0.230 0.000 2.518 235 A HA 0.226 4.545 4.320 -0.001 0.000 0.295 235 A C 0.478 177.743 177.584 -0.532 0.000 1.052 235 A CA -0.711 51.021 52.037 -0.508 0.000 0.824 235 A CB 1.040 19.448 19.000 -0.986 0.000 1.325 235 A HN 0.390 nan 8.150 nan 0.000 0.394 236 E N 0.995 120.900 120.200 -0.491 0.000 2.190 236 E HA 0.174 4.524 4.350 -0.001 0.000 0.191 236 E C 0.066 176.521 176.600 -0.242 0.000 0.978 236 E CA 1.473 57.689 56.400 -0.307 0.000 0.839 236 E CB 0.153 29.762 29.700 -0.151 0.000 0.787 236 E HN 0.905 nan 8.360 nan 0.000 0.473 237 Y N -3.023 117.080 120.300 -0.329 0.000 2.750 237 Y HA 0.646 5.196 4.550 -0.001 0.000 0.335 237 Y C -0.543 175.156 175.900 -0.334 0.000 1.252 237 Y CA -1.079 56.823 58.100 -0.330 0.000 1.064 237 Y CB 0.735 39.055 38.460 -0.233 0.000 1.321 237 Y HN -0.143 nan 8.280 nan 0.000 0.451 238 G N 1.111 109.659 108.800 -0.420 0.000 2.662 238 G HA2 0.628 4.588 3.960 -0.001 0.000 0.302 238 G HA3 0.628 4.588 3.960 -0.001 0.000 0.302 238 G C -2.235 172.547 174.900 -0.197 0.000 1.389 238 G CA -1.083 43.877 45.100 -0.235 0.000 0.998 238 G HN 0.718 nan 8.290 nan 0.000 0.502 239 L N 1.955 123.141 121.223 -0.063 0.000 2.342 239 L HA 0.440 4.780 4.340 -0.001 0.000 0.276 239 L C -1.413 175.410 176.870 -0.078 0.000 0.997 239 L CA -0.806 54.078 54.840 0.073 0.000 0.838 239 L CB 1.572 43.716 42.059 0.141 0.000 1.224 239 L HN 0.516 nan 8.230 nan 0.000 0.416 240 Y N 0.992 121.523 120.300 0.385 0.000 2.488 240 Y HA 0.290 4.840 4.550 -0.001 0.000 0.330 240 Y C 0.250 176.433 175.900 0.472 0.000 1.013 240 Y CA -0.521 57.788 58.100 0.348 0.000 1.304 240 Y CB 1.958 40.567 38.460 0.249 0.000 1.098 240 Y HN 0.417 nan 8.280 nan 0.000 0.498 241 S N 4.476 120.423 115.700 0.413 0.000 2.489 241 S HA 0.567 5.037 4.470 -0.001 0.000 0.277 241 S C -0.169 174.599 174.600 0.279 0.000 1.230 241 S CA -0.422 57.960 58.200 0.302 0.000 1.053 241 S CB 0.399 63.612 63.200 0.022 0.000 0.955 241 S HN 0.453 nan 8.310 nan 0.000 0.488 242 I N 3.714 124.459 120.570 0.290 0.000 2.389 242 I HA 0.360 4.529 4.170 -0.001 0.000 0.288 242 I C -0.968 175.267 176.117 0.196 0.000 0.999 242 I CA -0.706 60.736 61.300 0.238 0.000 1.129 242 I CB 1.216 39.364 38.000 0.246 0.000 1.288 242 I HN 0.636 nan 8.210 nan 0.000 0.444 243 Y N 7.348 127.703 120.300 0.092 0.000 2.409 243 Y HA 0.573 5.123 4.550 -0.001 0.000 0.343 243 Y C -0.755 175.215 175.900 0.118 0.000 0.973 243 Y CA -0.360 57.804 58.100 0.107 0.000 1.064 243 Y CB 1.475 40.015 38.460 0.134 0.000 1.207 243 Y HN 0.621 nan 8.280 nan 0.000 0.452 244 Q N 4.113 123.605 119.800 -0.513 0.000 2.462 244 Q HA 0.864 5.204 4.340 -0.001 0.000 0.285 244 Q C -1.749 173.995 176.000 -0.426 0.000 1.035 244 Q CA -1.176 54.486 55.803 -0.235 0.000 0.799 244 Q CB 2.594 31.272 28.738 -0.099 0.000 1.452 244 Q HN 0.970 nan 8.270 nan 0.000 0.404 245 G N -0.910 107.837 108.800 -0.088 0.000 2.601 245 G HA2 0.763 4.723 3.960 -0.001 0.000 0.291 245 G HA3 0.763 4.723 3.960 -0.001 0.000 0.291 245 G C -1.212 173.586 174.900 -0.171 0.000 1.456 245 G CA -0.281 44.692 45.100 -0.211 0.000 0.804 245 G HN 1.024 nan 8.290 nan 0.000 0.499 246 G N -1.187 107.339 108.800 -0.456 0.000 2.368 246 G HA2 0.539 4.499 3.960 -0.001 0.000 0.293 246 G HA3 0.539 4.499 3.960 -0.001 0.000 0.293 246 G C -1.521 173.272 174.900 -0.179 0.000 1.467 246 G CA -0.783 44.237 45.100 -0.134 0.000 0.804 246 G HN 0.767 nan 8.290 nan 0.000 0.535 247 I N 0.166 120.568 120.570 -0.280 0.000 2.359 247 I HA 0.616 4.785 4.170 -0.001 0.000 0.294 247 I C -0.863 174.849 176.117 -0.675 0.000 0.987 247 I CA -0.509 60.639 61.300 -0.253 0.000 1.225 247 I CB 1.297 39.213 38.000 -0.141 0.000 1.366 247 I HN 0.265 nan 8.210 nan 0.000 0.466 248 F N 3.196 123.171 119.950 0.042 0.000 2.588 248 F HA 0.368 4.894 4.527 -0.001 0.000 0.310 248 F C 0.170 176.108 175.800 0.231 0.000 1.082 248 F CA -0.802 57.243 58.000 0.075 0.000 0.929 248 F CB 1.715 40.723 39.000 0.013 0.000 1.254 248 F HN 0.392 nan 8.300 nan 0.000 0.455 249 E N 3.527 123.977 120.200 0.417 0.000 2.259 249 E HA 0.537 4.886 4.350 -0.001 0.000 0.281 249 E C -1.509 175.269 176.600 0.297 0.000 1.027 249 E CA -0.214 56.463 56.400 0.463 0.000 0.838 249 E CB 0.846 30.820 29.700 0.458 0.000 1.066 249 E HN 0.573 nan 8.360 nan 0.000 0.401 250 L N 3.653 125.028 121.223 0.254 0.000 2.370 250 L HA 0.503 4.842 4.340 -0.001 0.000 0.266 250 L C -0.228 176.704 176.870 0.105 0.000 1.002 250 L CA -1.037 53.880 54.840 0.128 0.000 0.818 250 L CB 2.102 44.156 42.059 -0.009 0.000 1.325 250 L HN 0.404 nan 8.230 nan 0.000 0.418 251 K N 0.897 121.342 120.400 0.074 0.000 2.098 251 K HA 0.282 4.602 4.320 -0.001 0.000 0.258 251 K C -0.427 176.211 176.600 0.063 0.000 0.973 251 K CA -0.775 55.554 56.287 0.070 0.000 0.898 251 K CB 1.791 34.332 32.500 0.067 0.000 1.057 251 K HN 0.525 nan 8.250 nan 0.000 0.447 252 E N 1.506 121.751 120.200 0.075 0.000 2.568 252 E HA -0.211 4.139 4.350 -0.001 0.000 0.262 252 E C -0.627 176.019 176.600 0.078 0.000 0.961 252 E CA 0.843 57.295 56.400 0.087 0.000 0.945 252 E CB -0.046 29.706 29.700 0.087 0.000 0.924 252 E HN 0.689 nan 8.360 nan 0.000 0.467 253 N N 1.521 120.276 118.700 0.091 0.000 2.965 253 N HA -0.171 4.568 4.740 -0.001 0.000 0.232 253 N C -1.191 174.360 175.510 0.068 0.000 0.913 253 N CA 0.874 53.975 53.050 0.085 0.000 0.981 253 N CB -0.584 37.948 38.487 0.075 0.000 1.077 253 N HN 0.552 nan 8.380 nan 0.000 0.589 254 D N 0.493 120.924 120.400 0.050 0.000 2.362 254 D HA 0.273 4.912 4.640 -0.001 0.000 0.242 254 D C 0.438 176.766 176.300 0.047 0.000 1.132 254 D CA 0.489 54.525 54.000 0.060 0.000 0.907 254 D CB 0.695 41.511 40.800 0.028 0.000 1.195 254 D HN 0.100 nan 8.370 nan 0.000 0.429 255 R N 0.516 121.088 120.500 0.120 0.000 2.621 255 R HA 0.605 4.944 4.340 -0.001 0.000 0.292 255 R C -0.604 175.821 176.300 0.208 0.000 0.969 255 R CA -0.642 55.545 56.100 0.145 0.000 0.887 255 R CB 1.541 31.972 30.300 0.218 0.000 1.180 255 R HN 0.393 nan 8.270 nan 0.000 0.450 256 I N -0.115 120.563 120.570 0.180 0.000 2.569 256 I HA 0.774 4.944 4.170 -0.001 0.000 0.296 256 I C -0.816 175.583 176.117 0.470 0.000 1.028 256 I CA -0.991 60.438 61.300 0.214 0.000 1.082 256 I CB 1.571 39.619 38.000 0.080 0.000 1.264 256 I HN 0.537 nan 8.210 nan 0.000 0.429 257 F N 3.252 123.300 119.950 0.164 0.000 2.692 257 F HA 0.899 5.426 4.527 -0.001 0.000 0.320 257 F C -1.549 174.146 175.800 -0.174 0.000 1.123 257 F CA -1.272 56.764 58.000 0.060 0.000 0.961 257 F CB 1.126 40.193 39.000 0.113 0.000 1.383 257 F HN 0.216 nan 8.300 nan 0.000 0.483 258 V N 1.551 121.429 119.914 -0.059 0.000 2.628 258 V HA 0.759 4.879 4.120 -0.001 0.000 0.306 258 V C -0.665 175.567 176.094 0.230 0.000 1.045 258 V CA -0.424 61.804 62.300 -0.120 0.000 0.905 258 V CB 1.581 33.246 31.823 -0.262 0.000 0.997 258 V HN 1.054 nan 8.190 nan 0.000 0.436 259 S N 2.979 118.834 115.700 0.258 0.000 2.549 259 S HA 0.941 5.410 4.470 -0.001 0.000 0.280 259 S C -0.824 173.991 174.600 0.358 0.000 1.109 259 S CA -0.711 57.681 58.200 0.322 0.000 0.905 259 S CB 1.956 65.383 63.200 0.378 0.000 1.081 259 S HN 1.367 nan 8.310 nan 0.000 0.477 260 V N -1.153 118.933 119.914 0.287 0.000 3.078 260 V HA 0.900 5.019 4.120 -0.001 0.000 0.311 260 V C 0.049 176.328 176.094 0.309 0.000 1.138 260 V CA -0.624 61.861 62.300 0.309 0.000 1.007 260 V CB 1.139 33.074 31.823 0.186 0.000 1.045 260 V HN 1.185 nan 8.190 nan 0.000 0.432 261 T N -0.331 114.424 114.554 0.336 0.000 2.847 261 T HA 0.380 4.729 4.350 -0.001 0.000 0.279 261 T C 0.417 175.285 174.700 0.281 0.000 0.984 261 T CA 0.047 62.295 62.100 0.247 0.000 0.988 261 T CB 0.280 69.237 68.868 0.149 0.000 1.040 261 T HN 1.162 nan 8.240 nan 0.000 0.528 262 N N 1.262 120.088 118.700 0.209 0.000 2.699 262 N HA -0.204 4.535 4.740 -0.001 0.000 0.256 262 N C 1.104 176.685 175.510 0.119 0.000 0.993 262 N CA 1.015 54.172 53.050 0.178 0.000 0.759 262 N CB -0.813 37.706 38.487 0.053 0.000 0.906 262 N HN 1.006 nan 8.380 nan 0.000 0.541 263 E N 0.154 120.449 120.200 0.158 0.000 2.331 263 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 263 E C 1.521 178.120 176.600 -0.001 0.000 1.008 263 E CA 1.392 57.815 56.400 0.038 0.000 0.843 263 E CB -0.350 29.373 29.700 0.039 0.000 0.761 263 E HN 0.718 nan 8.360 nan 0.000 0.507 264 H N 0.790 119.867 119.070 0.010 0.000 2.546 264 H HA 0.055 4.610 4.556 -0.001 0.000 0.277 264 H C 1.537 176.877 175.328 0.020 0.000 1.004 264 H CA 0.555 56.604 56.048 0.001 0.000 1.231 264 H CB -0.174 29.591 29.762 0.004 0.000 1.382 264 H HN 0.290 nan 8.280 nan 0.000 0.580 265 L N 1.058 122.056 121.223 -0.374 0.000 2.640 265 L HA 0.204 4.543 4.340 -0.001 0.000 0.230 265 L C 0.265 177.067 176.870 -0.114 0.000 1.123 265 L CA -0.206 54.540 54.840 -0.157 0.000 0.900 265 L CB 0.319 42.343 42.059 -0.058 0.000 1.146 265 L HN 0.041 nan 8.230 nan 0.000 0.484 266 I N 1.235 121.667 120.570 -0.231 0.000 2.471 266 I HA 0.027 4.196 4.170 -0.001 0.000 0.286 266 I C 0.121 176.116 176.117 -0.204 0.000 1.079 266 I CA 0.241 61.341 61.300 -0.333 0.000 1.398 266 I CB 0.667 38.438 38.000 -0.381 0.000 1.403 266 I HN 0.002 nan 8.210 nan 0.000 0.530 267 D N 7.756 128.035 120.400 -0.201 0.000 2.347 267 D HA 0.135 4.775 4.640 -0.001 0.000 0.235 267 D C 0.365 176.670 176.300 0.008 0.000 1.149 267 D CA -0.350 53.588 54.000 -0.103 0.000 0.850 267 D CB 1.064 41.764 40.800 -0.167 0.000 1.061 267 D HN 0.234 nan 8.370 nan 0.000 0.487 268 M N 2.220 121.820 119.600 -0.001 0.000 2.571 268 M HA 0.099 4.578 4.480 -0.001 0.000 0.235 268 M C -0.319 176.045 176.300 0.106 0.000 1.216 268 M CA -0.294 55.028 55.300 0.036 0.000 0.979 268 M CB -0.676 31.905 32.600 -0.032 0.000 1.616 268 M HN 0.220 nan 8.290 nan 0.000 0.469 269 D N 0.889 121.351 120.400 0.103 0.000 2.449 269 D HA -0.052 4.588 4.640 -0.001 0.000 0.236 269 D C 1.652 178.028 176.300 0.128 0.000 1.149 269 D CA 0.299 54.342 54.000 0.072 0.000 0.878 269 D CB 0.526 41.337 40.800 0.018 0.000 1.198 269 D HN 0.439 nan 8.370 nan 0.000 0.446 270 H N 0.960 120.092 119.070 0.103 0.000 2.456 270 H HA -0.086 4.470 4.556 -0.001 0.000 0.296 270 H C 0.522 176.004 175.328 0.256 0.000 1.079 270 H CA 1.061 57.196 56.048 0.146 0.000 1.322 270 H CB 0.278 29.971 29.762 -0.114 0.000 1.388 270 H HN 0.351 nan 8.280 nan 0.000 0.538 271 E N 1.050 121.258 120.200 0.012 0.000 2.358 271 E HA 0.121 4.470 4.350 -0.001 0.000 0.195 271 E C 2.221 179.023 176.600 0.337 0.000 1.010 271 E CA 0.798 57.313 56.400 0.191 0.000 0.856 271 E CB 0.183 29.873 29.700 -0.016 0.000 0.795 271 E HN 0.620 nan 8.360 nan 0.000 0.504 272 A N 0.034 123.004 122.820 0.249 0.000 1.924 272 A HA 0.199 4.519 4.320 -0.001 0.000 0.211 272 A C 1.073 178.733 177.584 0.126 0.000 1.198 272 A CA 0.259 52.398 52.037 0.170 0.000 0.657 272 A CB 0.473 19.613 19.000 0.232 0.000 0.852 272 A HN 0.095 nan 8.150 nan 0.000 0.454 273 S N -0.525 115.313 115.700 0.231 0.000 2.532 273 S HA 0.712 5.182 4.470 -0.001 0.000 0.299 273 S C -0.931 173.941 174.600 0.452 0.000 1.105 273 S CA -0.508 57.795 58.200 0.171 0.000 1.018 273 S CB 1.217 64.547 63.200 0.216 0.000 1.021 273 S HN 0.584 nan 8.310 nan 0.000 0.483 274 F N 0.372 120.537 119.950 0.358 0.000 2.817 274 F HA 0.872 5.398 4.527 -0.001 0.000 0.317 274 F C -1.878 173.732 175.800 -0.318 0.000 1.168 274 F CA -1.586 56.419 58.000 0.009 0.000 0.911 274 F CB 0.872 39.859 39.000 -0.020 0.000 1.337 274 F HN 0.448 nan 8.300 nan 0.000 0.464 275 F N 0.471 120.046 119.950 -0.624 0.000 2.615 275 F HA 0.844 5.370 4.527 -0.001 0.000 0.312 275 F C -0.675 174.647 175.800 -0.796 0.000 1.119 275 F CA -0.872 56.642 58.000 -0.809 0.000 0.979 275 F CB 1.793 39.955 39.000 -1.397 0.000 1.266 275 F HN 1.070 nan 8.300 nan 0.000 0.444 276 G N 2.001 110.114 108.800 -1.144 0.000 2.663 276 G HA2 0.944 4.904 3.960 -0.001 0.000 0.299 276 G HA3 0.944 4.904 3.960 -0.001 0.000 0.299 276 G C -2.266 172.101 174.900 -0.889 0.000 1.372 276 G CA -0.322 44.128 45.100 -1.082 0.000 0.781 276 G HN 1.516 nan 8.290 nan 0.000 0.491 277 A N -1.179 121.488 122.820 -0.255 0.000 2.583 277 A HA 0.878 5.197 4.320 -0.001 0.000 0.292 277 A C -1.552 176.237 177.584 0.341 0.000 1.045 277 A CA -0.379 51.666 52.037 0.012 0.000 0.672 277 A CB 0.875 19.796 19.000 -0.132 0.000 1.283 277 A HN 2.249 nan 8.150 nan 0.000 0.419 278 F N -0.968 119.202 119.950 0.367 0.000 2.654 278 F HA 0.710 5.236 4.527 -0.001 0.000 0.308 278 F C -1.139 174.703 175.800 0.069 0.000 1.108 278 F CA -1.180 56.969 58.000 0.248 0.000 0.957 278 F CB 1.196 40.335 39.000 0.232 0.000 1.309 278 F HN 0.549 nan 8.300 nan 0.000 0.446 279 L N 3.213 124.472 121.223 0.059 0.000 2.477 279 L HA 0.361 4.700 4.340 -0.001 0.000 0.272 279 L C -0.421 176.478 176.870 0.047 0.000 1.157 279 L CA -0.477 54.164 54.840 -0.331 0.000 0.889 279 L CB 1.051 42.947 42.059 -0.271 0.000 1.158 279 L HN 0.611 nan 8.230 nan 0.000 0.473 280 V N 4.457 124.372 119.914 0.001 0.000 2.539 280 V HA 0.666 4.786 4.120 -0.001 0.000 0.292 280 V C 0.737 176.917 176.094 0.143 0.000 1.045 280 V CA 0.419 62.816 62.300 0.162 0.000 0.945 280 V CB 1.264 33.188 31.823 0.168 0.000 0.993 280 V HN 1.072 nan 8.190 nan 0.000 0.464 281 G N 0.000 108.883 108.800 0.138 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.166 45.100 0.110 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925