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 3kxd_1_B DATA FIRST_RESID 116 DATA SEQUENCE RHVVICGWSE STLECLRELR GSEVFVLAED ENVRKKVLRS GANFVHGDPT DATA SEQUENCE RVSDLEKANV RGARAVIVDL ESDSETIHCI LGIRKIDESV RIIAEAERYE DATA SEQUENCE NIEQLRMAGA DQVISPFVIS GRLMSRSIDD GYEAMFVQDV LAEESTRRMV DATA SEQUENCE EVPIPEGSKL EGVSVLDADI HDVTGVIIIG VGRGDELIID PPRDYSFRAG DATA SEQUENCE DIILGIGKPE EIERLKNYI 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.442 176.300 0.237 0.000 0.893 116 R CA 0.000 56.183 56.100 0.138 0.000 0.921 116 R CB 0.000 30.343 30.300 0.071 0.000 0.687 117 H N -0.985 118.142 119.070 0.095 0.000 3.005 117 H HA 0.719 5.284 4.556 0.015 0.000 0.311 117 H C -1.924 173.489 175.328 0.142 0.000 1.366 117 H CA -0.578 55.553 56.048 0.139 0.000 1.210 117 H CB 1.228 31.155 29.762 0.275 0.000 1.894 117 H HN 0.636 nan 8.280 nan 0.000 0.520 118 V N 1.802 121.834 119.914 0.197 0.000 2.628 118 V HA 0.421 4.551 4.120 0.016 0.000 0.306 118 V C -0.062 176.188 176.094 0.261 0.000 1.045 118 V CA -0.850 61.525 62.300 0.125 0.000 0.905 118 V CB 1.791 33.664 31.823 0.085 0.000 0.997 118 V HN 0.577 nan 8.190 nan 0.000 0.436 119 V N 5.539 125.570 119.914 0.194 0.000 2.459 119 V HA 0.539 4.669 4.120 0.016 0.000 0.295 119 V C -0.297 175.894 176.094 0.162 0.000 1.029 119 V CA -0.441 61.998 62.300 0.231 0.000 0.874 119 V CB 1.827 33.753 31.823 0.171 0.000 0.985 119 V HN 0.653 nan 8.190 nan 0.000 0.438 120 I N 3.551 124.233 120.570 0.187 0.000 2.406 120 I HA 0.393 4.573 4.170 0.016 0.000 0.290 120 I C -0.622 175.600 176.117 0.175 0.000 0.999 120 I CA -0.241 61.163 61.300 0.173 0.000 1.124 120 I CB 1.699 39.828 38.000 0.216 0.000 1.289 120 I HN 0.525 nan 8.210 nan 0.000 0.441 121 C N 5.549 124.932 119.300 0.137 0.000 2.251 121 C HA 0.814 5.284 4.460 0.016 0.000 0.323 121 C C 0.629 175.706 174.990 0.146 0.000 1.241 121 C CA -0.401 58.692 59.018 0.124 0.000 1.601 121 C CB -0.475 27.315 27.740 0.083 0.000 2.251 121 C HN 1.071 nan 8.230 nan 0.000 0.488 122 G N 3.221 112.139 108.800 0.198 0.000 2.697 122 G HA2 -0.014 3.955 3.960 0.016 0.000 0.686 122 G HA3 -0.014 3.955 3.960 0.016 0.000 0.686 122 G C -1.096 174.016 174.900 0.353 0.000 1.179 122 G CA -0.675 44.560 45.100 0.224 0.000 0.765 122 G HN 0.883 nan 8.290 nan 0.000 0.649 123 W N 3.235 124.595 121.300 0.100 0.000 2.554 123 W HA 0.645 5.312 4.660 0.012 0.000 0.324 123 W C 0.177 176.732 176.519 0.060 0.000 1.018 123 W CA -0.112 57.286 57.345 0.087 0.000 1.243 123 W CB 1.922 31.444 29.460 0.104 0.000 1.345 123 W HN 1.365 nan 8.180 nan 0.000 0.441 124 S N 2.646 118.049 115.700 -0.495 0.000 2.671 124 S HA 0.295 4.774 4.470 0.016 0.000 0.277 124 S C 0.513 174.802 174.600 -0.518 0.000 1.165 124 S CA -0.742 57.245 58.200 -0.356 0.000 0.822 124 S CB 2.234 65.343 63.200 -0.151 0.000 1.150 124 S HN 0.519 nan 8.310 nan 0.000 0.479 125 E N 1.209 121.226 120.200 -0.306 0.000 2.130 125 E HA -0.107 4.252 4.350 0.016 0.000 0.196 125 E C 1.844 178.298 176.600 -0.244 0.000 0.998 125 E CA 1.568 57.814 56.400 -0.258 0.000 0.806 125 E CB -0.454 29.165 29.700 -0.135 0.000 0.738 125 E HN 0.564 nan 8.360 nan 0.000 0.459 126 S N 0.319 115.897 115.700 -0.205 0.000 2.355 126 S HA -0.126 4.353 4.470 0.016 0.000 0.222 126 S C 2.255 176.742 174.600 -0.187 0.000 1.031 126 S CA 1.851 59.949 58.200 -0.169 0.000 0.993 126 S CB -0.297 62.819 63.200 -0.141 0.000 0.859 126 S HN 0.554 nan 8.310 nan 0.000 0.453 127 T N 0.875 115.280 114.554 -0.248 0.000 2.857 127 T HA 0.019 4.378 4.350 0.016 0.000 0.266 127 T C 1.808 176.325 174.700 -0.306 0.000 1.048 127 T CA 0.998 62.973 62.100 -0.208 0.000 1.139 127 T CB -0.564 68.240 68.868 -0.106 0.000 0.874 127 T HN 0.226 nan 8.240 nan 0.000 0.455 128 L N 1.903 122.739 121.223 -0.646 0.000 2.012 128 L HA -0.000 4.349 4.340 0.016 0.000 0.210 128 L C 2.519 179.291 176.870 -0.165 0.000 1.073 128 L CA 2.268 56.799 54.840 -0.514 0.000 0.748 128 L CB -1.120 40.566 42.059 -0.622 0.000 0.891 128 L HN 0.269 nan 8.230 nan 0.000 0.431 129 E N -0.839 119.263 120.200 -0.163 0.000 2.110 129 E HA -0.241 4.118 4.350 0.016 0.000 0.193 129 E C 2.327 178.893 176.600 -0.056 0.000 0.988 129 E CA 1.606 57.953 56.400 -0.089 0.000 0.804 129 E CB -0.945 28.699 29.700 -0.093 0.000 0.745 129 E HN 0.646 nan 8.360 nan 0.000 0.458 130 C N -0.360 118.903 119.300 -0.062 0.000 2.413 130 C HA -0.100 4.369 4.460 0.016 0.000 0.277 130 C C 2.593 177.589 174.990 0.011 0.000 1.228 130 C CA 1.100 60.103 59.018 -0.025 0.000 1.731 130 C CB -1.352 26.376 27.740 -0.020 0.000 2.042 130 C HN 0.609 nan 8.230 nan 0.000 0.468 131 L N 1.350 122.597 121.223 0.040 0.000 2.043 131 L HA -0.136 4.214 4.340 0.016 0.000 0.212 131 L C 2.741 179.647 176.870 0.060 0.000 1.075 131 L CA 1.998 56.893 54.840 0.092 0.000 0.752 131 L CB -0.779 41.404 42.059 0.208 0.000 0.891 131 L HN 0.348 nan 8.230 nan 0.000 0.432 132 R N -0.845 119.678 120.500 0.039 0.000 2.090 132 R HA -0.065 4.284 4.340 0.016 0.000 0.228 132 R C 1.870 178.177 176.300 0.011 0.000 1.110 132 R CA 1.024 57.140 56.100 0.026 0.000 0.973 132 R CB -0.247 30.062 30.300 0.015 0.000 0.869 132 R HN 0.361 nan 8.270 nan 0.000 0.440 133 E N 0.584 120.785 120.200 0.003 0.000 2.478 133 E HA -0.078 4.281 4.350 0.016 0.000 0.198 133 E C 0.821 177.423 176.600 0.003 0.000 1.046 133 E CA 0.754 57.153 56.400 -0.003 0.000 0.870 133 E CB 0.246 29.939 29.700 -0.013 0.000 0.818 133 E HN 0.375 nan 8.360 nan 0.000 0.527 134 L N 2.007 123.238 121.223 0.013 0.000 3.062 134 L HA 0.182 4.532 4.340 0.016 0.000 0.255 134 L C 0.603 177.481 176.870 0.014 0.000 1.274 134 L CA -0.423 54.426 54.840 0.016 0.000 1.047 134 L CB 0.059 42.134 42.059 0.026 0.000 1.402 134 L HN -0.069 nan 8.230 nan 0.000 0.550 135 R N -0.184 120.322 120.500 0.010 0.000 2.640 135 R HA 0.246 4.595 4.340 0.016 0.000 0.270 135 R C 0.953 177.255 176.300 0.003 0.000 1.024 135 R CA 0.735 56.839 56.100 0.006 0.000 1.085 135 R CB 0.110 30.413 30.300 0.005 0.000 0.963 135 R HN 0.252 nan 8.270 nan 0.000 0.426 136 G N 1.015 109.815 108.800 -0.001 0.000 2.320 136 G HA2 -0.367 3.603 3.960 0.016 0.000 0.242 136 G HA3 -0.367 3.603 3.960 0.016 0.000 0.242 136 G C 0.160 175.060 174.900 -0.001 0.000 1.033 136 G CA 0.435 45.534 45.100 -0.001 0.000 0.620 136 G HN 0.905 nan 8.290 nan 0.000 0.517 137 S N 0.578 116.280 115.700 0.002 0.000 2.562 137 S HA 0.517 4.997 4.470 0.016 0.000 0.275 137 S C 0.137 174.730 174.600 -0.011 0.000 1.281 137 S CA 0.476 58.681 58.200 0.008 0.000 1.045 137 S CB 1.430 64.641 63.200 0.019 0.000 0.962 137 S HN 0.573 nan 8.310 nan 0.000 0.503 138 E N 3.147 123.343 120.200 -0.008 0.000 2.259 138 E HA 0.493 4.853 4.350 0.016 0.000 0.281 138 E C -1.245 175.300 176.600 -0.093 0.000 1.037 138 E CA -0.537 55.812 56.400 -0.084 0.000 0.854 138 E CB 0.695 30.356 29.700 -0.065 0.000 1.051 138 E HN 0.456 nan 8.360 nan 0.000 0.409 139 V N 5.030 124.791 119.914 -0.255 0.000 2.925 139 V HA 0.455 4.585 4.120 0.016 0.000 0.311 139 V C -1.047 174.803 176.094 -0.406 0.000 1.104 139 V CA -0.823 61.393 62.300 -0.140 0.000 0.954 139 V CB 1.629 33.448 31.823 -0.006 0.000 1.022 139 V HN 0.576 nan 8.190 nan 0.000 0.427 140 F N 1.917 121.936 119.950 0.115 0.000 2.477 140 F HA 0.642 5.177 4.527 0.014 0.000 0.335 140 F C -0.075 175.787 175.800 0.102 0.000 1.130 140 F CA -0.868 57.184 58.000 0.085 0.000 0.948 140 F CB 2.002 41.041 39.000 0.066 0.000 1.154 140 F HN 0.138 nan 8.300 nan 0.000 0.439 141 V N 5.075 125.137 119.914 0.245 0.000 2.370 141 V HA 0.341 4.471 4.120 0.016 0.000 0.279 141 V C -0.590 175.579 176.094 0.124 0.000 1.029 141 V CA -0.641 61.808 62.300 0.248 0.000 0.870 141 V CB 1.481 33.483 31.823 0.298 0.000 0.984 141 V HN 0.508 nan 8.190 nan 0.000 0.451 142 L N 5.640 126.921 121.223 0.098 0.000 2.287 142 L HA 0.903 5.253 4.340 0.016 0.000 0.287 142 L C 0.033 176.942 176.870 0.064 0.000 1.022 142 L CA 0.157 54.983 54.840 -0.022 0.000 0.814 142 L CB 0.868 42.923 42.059 -0.006 0.000 1.217 142 L HN 0.808 nan 8.230 nan 0.000 0.420 143 A N 3.805 126.643 122.820 0.031 0.000 2.606 143 A HA 0.484 4.814 4.320 0.016 0.000 0.293 143 A C 0.296 177.991 177.584 0.186 0.000 1.082 143 A CA -0.481 51.671 52.037 0.191 0.000 0.685 143 A CB 1.002 20.234 19.000 0.387 0.000 1.284 143 A HN 0.738 nan 8.150 nan 0.000 0.408 144 E N -0.072 120.231 120.200 0.172 0.000 2.216 144 E HA -0.086 4.273 4.350 0.016 0.000 0.192 144 E C -0.478 176.321 176.600 0.333 0.000 0.988 144 E CA 0.474 56.949 56.400 0.125 0.000 0.834 144 E CB 0.276 30.021 29.700 0.074 0.000 0.772 144 E HN 0.583 nan 8.360 nan 0.000 0.479 145 D N 0.695 121.298 120.400 0.338 0.000 2.411 145 D HA -0.021 4.628 4.640 0.016 0.000 0.225 145 D C 0.704 177.145 176.300 0.235 0.000 1.156 145 D CA 0.013 54.177 54.000 0.273 0.000 0.874 145 D CB 1.251 42.156 40.800 0.175 0.000 1.034 145 D HN -0.094 nan 8.370 nan 0.000 0.502 146 E N 3.552 123.800 120.200 0.079 0.000 2.209 146 E HA -0.232 4.127 4.350 0.016 0.000 0.196 146 E C 1.129 177.628 176.600 -0.168 0.000 0.993 146 E CA 1.242 57.541 56.400 -0.168 0.000 0.819 146 E CB 0.011 29.450 29.700 -0.435 0.000 0.745 146 E HN 0.385 nan 8.360 nan 0.000 0.477 147 N N 0.099 118.738 118.700 -0.102 0.000 2.144 147 N HA -0.188 4.561 4.740 0.016 0.000 0.195 147 N C 1.442 176.821 175.510 -0.218 0.000 1.006 147 N CA 1.824 54.805 53.050 -0.115 0.000 0.880 147 N CB -0.505 37.959 38.487 -0.038 0.000 1.018 147 N HN 0.368 nan 8.380 nan 0.000 0.443 148 V N -0.746 118.960 119.914 -0.346 0.000 3.272 148 V HA 0.244 4.373 4.120 0.016 0.000 0.361 148 V C 1.768 177.275 176.094 -0.978 0.000 1.288 148 V CA 0.015 61.977 62.300 -0.564 0.000 1.315 148 V CB -0.331 31.125 31.823 -0.612 0.000 1.235 148 V HN 0.088 nan 8.190 nan 0.000 0.465 149 R N 0.806 120.808 120.500 -0.830 0.000 2.051 149 R HA 0.029 4.378 4.340 0.016 0.000 0.225 149 R C 2.297 178.290 176.300 -0.510 0.000 1.155 149 R CA 1.446 57.020 56.100 -0.877 0.000 0.945 149 R CB -0.215 29.802 30.300 -0.472 0.000 0.840 149 R HN 0.467 nan 8.270 nan 0.000 0.432 150 K N 0.653 120.864 120.400 -0.315 0.000 2.103 150 K HA -0.177 4.153 4.320 0.016 0.000 0.207 150 K C 2.184 178.663 176.600 -0.201 0.000 1.048 150 K CA 1.415 57.581 56.287 -0.203 0.000 0.930 150 K CB -0.036 32.387 32.500 -0.129 0.000 0.716 150 K HN 0.141 nan 8.250 nan 0.000 0.444 151 K N 0.490 120.749 120.400 -0.236 0.000 2.001 151 K HA -0.188 4.142 4.320 0.016 0.000 0.214 151 K C 2.017 178.486 176.600 -0.218 0.000 1.050 151 K CA 1.815 58.008 56.287 -0.156 0.000 0.934 151 K CB -0.173 32.270 32.500 -0.094 0.000 0.718 151 K HN -0.033 nan 8.250 nan 0.000 0.443 152 V N 1.940 121.531 119.914 -0.538 0.000 2.261 152 V HA -0.282 3.848 4.120 0.016 0.000 0.246 152 V C 2.418 178.378 176.094 -0.222 0.000 1.047 152 V CA 1.647 63.636 62.300 -0.519 0.000 1.015 152 V CB -0.433 30.955 31.823 -0.725 0.000 0.642 152 V HN 0.321 nan 8.190 nan 0.000 0.446 153 L N -0.508 120.592 121.223 -0.205 0.000 1.955 153 L HA -0.224 4.126 4.340 0.016 0.000 0.213 153 L C 2.830 179.655 176.870 -0.074 0.000 1.072 153 L CA 1.978 56.752 54.840 -0.108 0.000 0.755 153 L CB -0.720 41.281 42.059 -0.096 0.000 0.888 153 L HN 0.226 nan 8.230 nan 0.000 0.432 154 R N -0.741 119.715 120.500 -0.073 0.000 2.170 154 R HA -0.164 4.185 4.340 0.016 0.000 0.242 154 R C 2.205 178.496 176.300 -0.015 0.000 1.145 154 R CA 1.403 57.480 56.100 -0.039 0.000 0.984 154 R CB -0.338 29.941 30.300 -0.035 0.000 0.869 154 R HN 0.201 nan 8.270 nan 0.000 0.455 155 S N -1.274 114.420 115.700 -0.009 0.000 2.593 155 S HA 0.131 4.611 4.470 0.016 0.000 0.217 155 S C 1.028 175.645 174.600 0.027 0.000 0.966 155 S CA 0.612 58.837 58.200 0.041 0.000 0.914 155 S CB 0.313 63.588 63.200 0.125 0.000 0.776 155 S HN 0.657 nan 8.310 nan 0.000 0.523 156 G N 0.741 109.536 108.800 -0.009 0.000 3.102 156 G HA2 -0.132 3.837 3.960 0.016 0.000 0.200 156 G HA3 -0.132 3.837 3.960 0.016 0.000 0.200 156 G C 0.481 175.353 174.900 -0.047 0.000 1.685 156 G CA -0.141 44.947 45.100 -0.020 0.000 1.299 156 G HN 0.899 nan 8.290 nan 0.000 0.576 157 A N 0.634 123.426 122.820 -0.046 0.000 2.407 157 A HA 0.542 4.871 4.320 0.016 0.000 0.257 157 A C 0.386 177.906 177.584 -0.106 0.000 1.131 157 A CA 1.270 53.251 52.037 -0.093 0.000 0.803 157 A CB -0.186 18.792 19.000 -0.037 0.000 1.083 157 A HN 0.823 nan 8.150 nan 0.000 0.512 158 N N -1.569 117.025 118.700 -0.176 0.000 2.456 158 N HA 0.548 5.298 4.740 0.016 0.000 0.296 158 N C -1.232 174.349 175.510 0.119 0.000 1.102 158 N CA -0.054 52.951 53.050 -0.075 0.000 0.924 158 N CB 1.187 39.542 38.487 -0.220 0.000 1.186 158 N HN 0.497 nan 8.380 nan 0.000 0.492 159 F N 2.109 122.052 119.950 -0.012 0.000 2.426 159 F HA 0.542 5.077 4.527 0.013 0.000 0.348 159 F C -1.034 174.801 175.800 0.058 0.000 1.124 159 F CA -0.862 57.133 58.000 -0.008 0.000 1.008 159 F CB 0.838 39.782 39.000 -0.094 0.000 1.139 159 F HN 0.127 nan 8.300 nan 0.000 0.452 160 V N 5.584 125.146 119.914 -0.587 0.000 2.417 160 V HA 0.208 4.338 4.120 0.016 0.000 0.291 160 V C -0.715 174.866 176.094 -0.854 0.000 1.024 160 V CA -0.850 61.149 62.300 -0.503 0.000 0.861 160 V CB 1.137 32.830 31.823 -0.218 0.000 0.985 160 V HN 0.662 nan 8.190 nan 0.000 0.436 161 H N 3.163 121.825 119.070 -0.680 0.000 2.723 161 H HA 0.699 5.263 4.556 0.014 0.000 0.294 161 H C 0.256 175.452 175.328 -0.221 0.000 1.079 161 H CA 0.744 56.538 56.048 -0.423 0.000 1.411 161 H CB 0.709 30.392 29.762 -0.131 0.000 1.439 161 H HN 0.958 nan 8.280 nan 0.000 0.474 162 G N 3.309 111.921 108.800 -0.313 0.000 2.340 162 G HA2 0.161 4.131 3.960 0.016 0.000 0.299 162 G HA3 0.161 4.131 3.960 0.016 0.000 0.299 162 G C -1.628 173.169 174.900 -0.173 0.000 1.291 162 G CA -0.771 44.159 45.100 -0.284 0.000 0.841 162 G HN 0.564 nan 8.290 nan 0.000 0.500 163 D N 0.079 120.404 120.400 -0.124 0.000 2.392 163 D HA 0.521 5.171 4.640 0.016 0.000 0.228 163 D C -1.537 174.741 176.300 -0.037 0.000 1.074 163 D CA -2.272 51.686 54.000 -0.069 0.000 0.838 163 D CB 2.118 42.876 40.800 -0.071 0.000 1.067 163 D HN -0.056 nan 8.370 nan 0.000 0.511 164 P HA -0.057 nan 4.420 nan 0.000 0.231 164 P C 0.940 178.251 177.300 0.019 0.000 1.158 164 P CA 1.040 64.149 63.100 0.014 0.000 0.763 164 P CB 0.078 31.804 31.700 0.044 0.000 0.805 165 T N -4.914 109.646 114.554 0.011 0.000 3.086 165 T HA 0.132 4.492 4.350 0.016 0.000 0.250 165 T C 0.738 175.433 174.700 -0.008 0.000 1.074 165 T CA -0.307 61.803 62.100 0.017 0.000 0.988 165 T CB -0.105 68.766 68.868 0.005 0.000 0.988 165 T HN -0.049 nan 8.240 nan 0.000 0.530 166 R N 0.871 121.359 120.500 -0.021 0.000 2.265 166 R HA 0.525 4.875 4.340 0.016 0.000 0.328 166 R C 0.887 177.172 176.300 -0.026 0.000 0.969 166 R CA -0.390 55.692 56.100 -0.030 0.000 0.832 166 R CB 0.952 31.225 30.300 -0.045 0.000 1.139 166 R HN -0.015 nan 8.270 nan 0.000 0.457 167 V N 2.856 122.759 119.914 -0.019 0.000 2.278 167 V HA -0.348 3.781 4.120 0.016 0.000 0.251 167 V C 2.179 178.257 176.094 -0.027 0.000 1.062 167 V CA 2.610 64.900 62.300 -0.017 0.000 1.038 167 V CB -0.443 31.372 31.823 -0.013 0.000 0.646 167 V HN 0.976 nan 8.190 nan 0.000 0.447 168 S N -0.277 115.404 115.700 -0.032 0.000 2.399 168 S HA -0.216 4.264 4.470 0.016 0.000 0.231 168 S C 1.546 176.116 174.600 -0.050 0.000 1.022 168 S CA 1.649 59.825 58.200 -0.039 0.000 0.983 168 S CB -0.471 62.707 63.200 -0.038 0.000 0.803 168 S HN 0.633 nan 8.310 nan 0.000 0.480 169 D N 1.811 122.179 120.400 -0.053 0.000 2.162 169 D HA 0.131 4.780 4.640 0.016 0.000 0.203 169 D C 1.901 178.165 176.300 -0.061 0.000 0.967 169 D CA 0.691 54.651 54.000 -0.067 0.000 0.840 169 D CB -0.461 40.293 40.800 -0.078 0.000 0.972 169 D HN 0.374 nan 8.370 nan 0.000 0.482 170 L N 0.863 122.060 121.223 -0.043 0.000 2.083 170 L HA -0.142 4.208 4.340 0.016 0.000 0.209 170 L C 2.213 179.055 176.870 -0.048 0.000 1.083 170 L CA 1.181 56.001 54.840 -0.033 0.000 0.752 170 L CB -0.361 41.689 42.059 -0.016 0.000 0.899 170 L HN 0.027 nan 8.230 nan 0.000 0.433 171 E N 0.396 120.565 120.200 -0.051 0.000 2.047 171 E HA -0.232 4.127 4.350 0.016 0.000 0.191 171 E C 2.581 179.126 176.600 -0.091 0.000 0.987 171 E CA 1.453 57.817 56.400 -0.060 0.000 0.799 171 E CB -0.217 29.454 29.700 -0.048 0.000 0.752 171 E HN 0.527 nan 8.360 nan 0.000 0.449 172 K N 1.213 121.558 120.400 -0.093 0.000 2.103 172 K HA -0.009 4.321 4.320 0.016 0.000 0.207 172 K C 2.054 178.547 176.600 -0.178 0.000 1.048 172 K CA 1.522 57.738 56.287 -0.118 0.000 0.930 172 K CB -1.031 31.412 32.500 -0.095 0.000 0.716 172 K HN 0.217 nan 8.250 nan 0.000 0.444 173 A N 0.602 123.330 122.820 -0.153 0.000 2.239 173 A HA 0.084 4.414 4.320 0.016 0.000 0.209 173 A C 0.565 177.976 177.584 -0.289 0.000 1.171 173 A CA 0.606 52.536 52.037 -0.179 0.000 0.768 173 A CB -0.386 18.582 19.000 -0.053 0.000 0.790 173 A HN 0.649 nan 8.150 nan 0.000 0.478 174 N N -1.528 117.019 118.700 -0.255 0.000 2.783 174 N HA -0.147 4.603 4.740 0.016 0.000 0.247 174 N C 0.735 176.256 175.510 0.019 0.000 1.089 174 N CA 0.750 53.669 53.050 -0.219 0.000 0.690 174 N CB -1.726 36.402 38.487 -0.599 0.000 0.991 174 N HN 0.247 nan 8.380 nan 0.000 0.552 175 V N 0.173 120.082 119.914 -0.010 0.000 2.343 175 V HA -0.173 3.956 4.120 0.016 0.000 0.247 175 V C 1.648 177.747 176.094 0.009 0.000 1.051 175 V CA 1.630 63.937 62.300 0.012 0.000 1.036 175 V CB -0.198 31.624 31.823 -0.002 0.000 0.654 175 V HN 0.410 nan 8.190 nan 0.000 0.451 176 R N 0.346 120.848 120.500 0.003 0.000 2.446 176 R HA 0.277 4.626 4.340 0.016 0.000 0.325 176 R C 1.043 177.360 176.300 0.028 0.000 0.997 176 R CA 0.981 57.084 56.100 0.005 0.000 1.010 176 R CB -0.330 29.968 30.300 -0.005 0.000 0.946 176 R HN 0.528 nan 8.270 nan 0.000 0.422 177 G N 2.173 110.975 108.800 0.004 0.000 2.141 177 G HA2 -0.275 3.695 3.960 0.016 0.000 0.231 177 G HA3 -0.275 3.695 3.960 0.016 0.000 0.231 177 G C 0.054 174.906 174.900 -0.080 0.000 0.984 177 G CA -0.086 45.015 45.100 0.002 0.000 0.660 177 G HN 0.903 nan 8.290 nan 0.000 0.525 178 A N -0.132 122.589 122.820 -0.165 0.000 2.351 178 A HA 0.733 5.062 4.320 0.016 0.000 0.257 178 A C 1.415 178.854 177.584 -0.242 0.000 1.087 178 A CA 0.893 52.678 52.037 -0.421 0.000 0.798 178 A CB 0.327 19.148 19.000 -0.298 0.000 1.033 178 A HN 0.519 nan 8.150 nan 0.000 0.488 179 R N 0.425 120.771 120.500 -0.256 0.000 2.091 179 R HA 0.001 4.350 4.340 0.016 0.000 0.238 179 R C 0.504 176.760 176.300 -0.074 0.000 1.136 179 R CA 1.720 57.752 56.100 -0.113 0.000 0.959 179 R CB -0.118 30.137 30.300 -0.075 0.000 0.856 179 R HN 0.966 nan 8.270 nan 0.000 0.437 180 A N -1.006 121.770 122.820 -0.074 0.000 2.601 180 A HA 0.530 4.859 4.320 0.016 0.000 0.291 180 A C -1.615 175.959 177.584 -0.016 0.000 1.075 180 A CA -0.725 51.292 52.037 -0.034 0.000 0.671 180 A CB 1.976 20.967 19.000 -0.014 0.000 1.277 180 A HN -0.022 nan 8.150 nan 0.000 0.417 181 V N 1.372 121.285 119.914 -0.000 0.000 2.483 181 V HA 0.470 4.599 4.120 0.016 0.000 0.297 181 V C -0.646 175.464 176.094 0.026 0.000 1.027 181 V CA -0.157 62.156 62.300 0.023 0.000 0.855 181 V CB 1.354 33.189 31.823 0.021 0.000 0.995 181 V HN 0.678 nan 8.190 nan 0.000 0.424 182 I N 4.836 125.431 120.570 0.042 0.000 2.336 182 I HA 0.482 4.661 4.170 0.016 0.000 0.292 182 I C -0.446 175.699 176.117 0.047 0.000 0.991 182 I CA -0.537 60.785 61.300 0.036 0.000 1.227 182 I CB 1.796 39.820 38.000 0.039 0.000 1.366 182 I HN 0.307 nan 8.210 nan 0.000 0.466 183 V N 5.014 124.946 119.914 0.031 0.000 2.448 183 V HA 0.437 4.566 4.120 0.016 0.000 0.295 183 V C -0.761 175.350 176.094 0.028 0.000 1.025 183 V CA -0.366 61.956 62.300 0.037 0.000 0.859 183 V CB 1.749 33.589 31.823 0.028 0.000 0.988 183 V HN 0.690 nan 8.190 nan 0.000 0.431 184 D N 4.387 124.813 120.400 0.044 0.000 2.527 184 D HA 0.369 5.019 4.640 0.016 0.000 0.242 184 D C -0.672 175.660 176.300 0.054 0.000 1.285 184 D CA -0.187 53.832 54.000 0.031 0.000 0.886 184 D CB 0.551 41.356 40.800 0.008 0.000 1.402 184 D HN 0.358 nan 8.370 nan 0.000 0.528 185 L N 1.169 122.426 121.223 0.057 0.000 2.448 185 L HA 0.462 4.811 4.340 0.016 0.000 0.258 185 L C 1.813 178.724 176.870 0.068 0.000 1.104 185 L CA -0.792 54.090 54.840 0.071 0.000 0.800 185 L CB 0.796 42.898 42.059 0.072 0.000 1.241 185 L HN 0.225 nan 8.230 nan 0.000 0.472 186 E N -0.027 120.218 120.200 0.074 0.000 2.267 186 E HA -0.120 4.240 4.350 0.016 0.000 0.197 186 E C 0.092 176.733 176.600 0.068 0.000 0.998 186 E CA 1.027 57.469 56.400 0.071 0.000 0.830 186 E CB 0.156 29.898 29.700 0.070 0.000 0.751 186 E HN 0.600 nan 8.360 nan 0.000 0.491 187 S N -1.154 114.585 115.700 0.066 0.000 2.579 187 S HA 0.172 4.651 4.470 0.016 0.000 0.272 187 S C -0.052 174.582 174.600 0.056 0.000 1.141 187 S CA -0.981 57.256 58.200 0.063 0.000 0.843 187 S CB 1.729 64.964 63.200 0.059 0.000 1.122 187 S HN -0.212 nan 8.310 nan 0.000 0.468 188 D N 1.684 122.113 120.400 0.049 0.000 2.149 188 D HA -0.103 4.547 4.640 0.016 0.000 0.198 188 D C 1.927 178.236 176.300 0.016 0.000 0.990 188 D CA 1.918 55.935 54.000 0.029 0.000 0.839 188 D CB -0.352 40.462 40.800 0.023 0.000 0.948 188 D HN 0.558 nan 8.370 nan 0.000 0.460 189 S N 0.122 115.840 115.700 0.030 0.000 2.383 189 S HA -0.153 4.327 4.470 0.016 0.000 0.227 189 S C 1.776 176.432 174.600 0.094 0.000 1.026 189 S CA 1.028 59.245 58.200 0.029 0.000 0.981 189 S CB 0.008 63.248 63.200 0.066 0.000 0.818 189 S HN 0.204 nan 8.310 nan 0.000 0.472 190 E N -0.107 120.163 120.200 0.117 0.000 2.072 190 E HA -0.064 4.296 4.350 0.016 0.000 0.190 190 E C 2.115 178.780 176.600 0.107 0.000 0.982 190 E CA 1.459 57.947 56.400 0.147 0.000 0.803 190 E CB -0.245 29.515 29.700 0.101 0.000 0.755 190 E HN 0.503 nan 8.360 nan 0.000 0.453 191 T N 1.319 115.909 114.554 0.059 0.000 2.720 191 T HA -0.145 4.215 4.350 0.016 0.000 0.268 191 T C 1.905 176.613 174.700 0.014 0.000 1.037 191 T CA 0.896 63.018 62.100 0.037 0.000 1.144 191 T CB -0.156 68.725 68.868 0.023 0.000 0.864 191 T HN 0.114 nan 8.240 nan 0.000 0.444 192 I N 0.255 120.807 120.570 -0.029 0.000 2.142 192 I HA -0.220 3.959 4.170 0.016 0.000 0.240 192 I C 2.590 178.652 176.117 -0.092 0.000 1.078 192 I CA 1.339 62.583 61.300 -0.093 0.000 1.343 192 I CB -0.431 37.467 38.000 -0.171 0.000 1.046 192 I HN 0.329 nan 8.210 nan 0.000 0.405 193 H N -0.310 118.764 119.070 0.006 0.000 2.387 193 H HA -0.234 4.329 4.556 0.012 0.000 0.299 193 H C 2.490 177.820 175.328 0.003 0.000 1.099 193 H CA 1.932 57.982 56.048 0.004 0.000 1.315 193 H CB -0.561 29.204 29.762 0.005 0.000 1.380 193 H HN 0.505 nan 8.280 nan 0.000 0.513 194 C N 0.675 120.050 119.300 0.125 0.000 2.446 194 C HA -0.071 4.399 4.460 0.016 0.000 0.277 194 C C 2.861 177.877 174.990 0.044 0.000 1.275 194 C CA 0.349 59.411 59.018 0.073 0.000 1.727 194 C CB -1.360 26.417 27.740 0.061 0.000 2.010 194 C HN 0.405 nan 8.230 nan 0.000 0.486 195 I N 0.888 121.475 120.570 0.028 0.000 2.163 195 I HA -0.216 3.964 4.170 0.016 0.000 0.243 195 I C 2.582 178.706 176.117 0.010 0.000 1.085 195 I CA 1.715 63.022 61.300 0.010 0.000 1.347 195 I CB -0.432 37.563 38.000 -0.007 0.000 1.044 195 I HN 0.359 nan 8.210 nan 0.000 0.408 196 L N 0.255 121.486 121.223 0.013 0.000 2.079 196 L HA -0.177 4.173 4.340 0.016 0.000 0.210 196 L C 2.660 179.546 176.870 0.026 0.000 1.081 196 L CA 1.608 56.458 54.840 0.017 0.000 0.752 196 L CB -1.209 40.867 42.059 0.029 0.000 0.896 196 L HN 0.366 nan 8.230 nan 0.000 0.433 197 G N 0.351 109.174 108.800 0.038 0.000 2.421 197 G HA2 -0.229 3.741 3.960 0.016 0.000 0.216 197 G HA3 -0.229 3.741 3.960 0.016 0.000 0.216 197 G C 1.561 176.469 174.900 0.014 0.000 1.171 197 G CA 0.719 45.835 45.100 0.028 0.000 0.775 197 G HN 0.291 nan 8.290 nan 0.000 0.543 198 I N 0.237 120.815 120.570 0.013 0.000 2.286 198 I HA -0.139 4.041 4.170 0.016 0.000 0.248 198 I C 2.916 179.035 176.117 0.002 0.000 1.115 198 I CA 0.731 62.035 61.300 0.006 0.000 1.392 198 I CB -0.087 37.917 38.000 0.008 0.000 1.065 198 I HN -0.010 nan 8.210 nan 0.000 0.418 199 R N 1.140 121.642 120.500 0.003 0.000 2.115 199 R HA -0.106 4.244 4.340 0.016 0.000 0.230 199 R C 2.090 178.390 176.300 0.001 0.000 1.111 199 R CA 1.052 57.152 56.100 0.000 0.000 0.976 199 R CB -0.517 29.782 30.300 -0.001 0.000 0.870 199 R HN 0.437 nan 8.270 nan 0.000 0.445 200 K N 0.181 120.583 120.400 0.003 0.000 2.211 200 K HA -0.075 4.254 4.320 0.016 0.000 0.204 200 K C 2.049 178.647 176.600 -0.002 0.000 1.047 200 K CA 1.138 57.426 56.287 0.002 0.000 0.935 200 K CB -0.049 32.453 32.500 0.004 0.000 0.728 200 K HN 0.205 nan 8.250 nan 0.000 0.452 201 I N -0.355 120.213 120.570 -0.003 0.000 2.628 201 I HA -0.040 4.140 4.170 0.016 0.000 0.255 201 I C 0.448 176.561 176.117 -0.006 0.000 1.119 201 I CA 0.432 61.728 61.300 -0.007 0.000 1.448 201 I CB 0.369 38.364 38.000 -0.009 0.000 1.133 201 I HN 0.034 nan 8.210 nan 0.000 0.438 202 D N 0.462 120.859 120.400 -0.006 0.000 2.452 202 D HA 0.081 4.731 4.640 0.016 0.000 0.226 202 D C 0.315 176.611 176.300 -0.006 0.000 1.366 202 D CA -0.069 53.927 54.000 -0.007 0.000 0.986 202 D CB 1.305 42.099 40.800 -0.009 0.000 1.420 202 D HN 0.015 nan 8.370 nan 0.000 0.583 203 E N 0.969 121.166 120.200 -0.005 0.000 2.371 203 E HA -0.043 4.317 4.350 0.016 0.000 0.194 203 E C 1.456 178.052 176.600 -0.006 0.000 1.012 203 E CA 0.549 56.946 56.400 -0.005 0.000 0.860 203 E CB 0.486 30.184 29.700 -0.004 0.000 0.811 203 E HN 0.492 nan 8.360 nan 0.000 0.502 204 S N -0.031 115.665 115.700 -0.007 0.000 2.499 204 S HA 0.046 4.526 4.470 0.016 0.000 0.225 204 S C 1.141 175.734 174.600 -0.011 0.000 1.050 204 S CA -0.313 57.882 58.200 -0.008 0.000 0.928 204 S CB -0.082 63.114 63.200 -0.007 0.000 0.803 204 S HN 0.021 nan 8.310 nan 0.000 0.506 205 V N 3.546 123.452 119.914 -0.014 0.000 2.694 205 V HA 0.151 4.280 4.120 0.016 0.000 0.306 205 V C 0.603 176.687 176.094 -0.017 0.000 1.054 205 V CA -0.170 62.118 62.300 -0.021 0.000 1.161 205 V CB 0.278 32.086 31.823 -0.025 0.000 0.916 205 V HN 0.603 nan 8.190 nan 0.000 0.490 206 R N 5.973 126.462 120.500 -0.019 0.000 2.401 206 R HA 0.384 4.733 4.340 0.016 0.000 0.299 206 R C -0.684 175.609 176.300 -0.011 0.000 1.064 206 R CA -0.197 55.895 56.100 -0.013 0.000 1.000 206 R CB 0.312 30.604 30.300 -0.013 0.000 0.973 206 R HN 0.742 nan 8.270 nan 0.000 0.438 207 I N 6.169 126.734 120.570 -0.008 0.000 2.378 207 I HA 0.286 4.466 4.170 0.016 0.000 0.291 207 I C -0.673 175.439 176.117 -0.007 0.000 0.992 207 I CA -0.932 60.364 61.300 -0.005 0.000 1.154 207 I CB 1.842 39.840 38.000 -0.005 0.000 1.315 207 I HN 0.533 nan 8.210 nan 0.000 0.448 208 I N 6.076 126.643 120.570 -0.005 0.000 2.382 208 I HA 0.578 4.758 4.170 0.016 0.000 0.286 208 I C 0.071 176.182 176.117 -0.010 0.000 1.002 208 I CA -0.049 61.245 61.300 -0.010 0.000 1.135 208 I CB 1.724 39.718 38.000 -0.010 0.000 1.288 208 I HN 0.578 nan 8.210 nan 0.000 0.448 209 A N 4.896 127.706 122.820 -0.017 0.000 2.355 209 A HA 0.685 5.014 4.320 0.016 0.000 0.324 209 A C -0.516 177.050 177.584 -0.031 0.000 1.117 209 A CA -0.614 51.413 52.037 -0.017 0.000 0.785 209 A CB 1.117 20.108 19.000 -0.015 0.000 1.254 209 A HN 0.692 nan 8.150 nan 0.000 0.453 210 E N 1.595 121.776 120.200 -0.031 0.000 2.200 210 E HA 0.552 4.911 4.350 0.016 0.000 0.283 210 E C -0.228 176.349 176.600 -0.037 0.000 1.015 210 E CA -0.507 55.862 56.400 -0.052 0.000 0.819 210 E CB 1.032 30.693 29.700 -0.065 0.000 1.081 210 E HN 0.770 nan 8.360 nan 0.000 0.397 211 A N 4.310 127.103 122.820 -0.046 0.000 2.305 211 A HA 0.209 4.539 4.320 0.016 0.000 0.322 211 A C 0.511 178.113 177.584 0.030 0.000 1.187 211 A CA -0.496 51.532 52.037 -0.015 0.000 0.825 211 A CB 1.217 20.195 19.000 -0.037 0.000 1.164 211 A HN 0.954 nan 8.150 nan 0.000 0.498 212 E N 1.138 121.397 120.200 0.099 0.000 2.140 212 E HA 0.028 4.387 4.350 0.016 0.000 0.191 212 E C 0.239 176.996 176.600 0.262 0.000 0.973 212 E CA 0.696 57.239 56.400 0.239 0.000 0.829 212 E CB 0.217 30.030 29.700 0.189 0.000 0.781 212 E HN 0.680 nan 8.360 nan 0.000 0.466 213 R N -0.577 120.011 120.500 0.147 0.000 2.561 213 R HA 0.161 4.511 4.340 0.016 0.000 0.297 213 R C -0.214 176.156 176.300 0.118 0.000 0.969 213 R CA -0.467 55.717 56.100 0.140 0.000 0.879 213 R CB 0.887 31.245 30.300 0.096 0.000 1.178 213 R HN 0.092 nan 8.270 nan 0.000 0.445 214 Y N 2.670 123.009 120.300 0.065 0.000 2.139 214 Y HA -0.330 4.228 4.550 0.013 0.000 0.282 214 Y C 1.357 177.275 175.900 0.029 0.000 1.179 214 Y CA 2.448 60.575 58.100 0.045 0.000 1.161 214 Y CB 0.319 38.803 38.460 0.041 0.000 0.970 214 Y HN 0.670 nan 8.280 nan 0.000 0.511 215 E N -0.449 119.853 120.200 0.170 0.000 2.265 215 E HA -0.185 4.175 4.350 0.016 0.000 0.196 215 E C 1.361 177.957 176.600 -0.006 0.000 0.996 215 E CA 1.358 57.820 56.400 0.103 0.000 0.832 215 E CB -0.265 29.493 29.700 0.096 0.000 0.756 215 E HN 0.454 nan 8.360 nan 0.000 0.491 216 N N 0.078 118.759 118.700 -0.032 0.000 2.353 216 N HA 0.114 4.864 4.740 0.016 0.000 0.185 216 N C 1.370 176.824 175.510 -0.093 0.000 1.098 216 N CA 0.205 53.227 53.050 -0.047 0.000 0.872 216 N CB 0.154 38.631 38.487 -0.017 0.000 0.970 216 N HN 0.200 nan 8.380 nan 0.000 0.467 217 I N 2.126 122.591 120.570 -0.175 0.000 2.118 217 I HA -0.321 3.859 4.170 0.016 0.000 0.241 217 I C 2.697 178.737 176.117 -0.129 0.000 1.070 217 I CA 2.117 63.305 61.300 -0.188 0.000 1.327 217 I CB -0.422 37.382 38.000 -0.327 0.000 1.034 217 I HN 0.261 nan 8.210 nan 0.000 0.405 218 E N 0.194 120.321 120.200 -0.123 0.000 2.106 218 E HA -0.236 4.123 4.350 0.016 0.000 0.192 218 E C 2.025 178.591 176.600 -0.057 0.000 0.984 218 E CA 1.107 57.461 56.400 -0.077 0.000 0.806 218 E CB -0.725 28.940 29.700 -0.058 0.000 0.750 218 E HN 0.516 nan 8.360 nan 0.000 0.458 219 Q N -0.625 119.141 119.800 -0.057 0.000 2.112 219 Q HA -0.153 4.197 4.340 0.016 0.000 0.206 219 Q C 2.387 178.354 176.000 -0.055 0.000 0.987 219 Q CA 1.515 57.287 55.803 -0.051 0.000 0.858 219 Q CB -0.273 28.435 28.738 -0.050 0.000 0.905 219 Q HN 0.505 nan 8.270 nan 0.000 0.420 220 L N 0.025 121.214 121.223 -0.057 0.000 2.072 220 L HA -0.114 4.236 4.340 0.016 0.000 0.205 220 L C 2.490 179.333 176.870 -0.044 0.000 1.079 220 L CA 1.506 56.316 54.840 -0.050 0.000 0.752 220 L CB -0.492 41.539 42.059 -0.048 0.000 0.906 220 L HN 0.070 nan 8.230 nan 0.000 0.436 221 R N -1.080 119.392 120.500 -0.046 0.000 2.092 221 R HA -0.088 4.262 4.340 0.016 0.000 0.231 221 R C 2.278 178.560 176.300 -0.031 0.000 1.119 221 R CA 1.268 57.346 56.100 -0.036 0.000 0.970 221 R CB -0.260 30.018 30.300 -0.037 0.000 0.864 221 R HN 0.318 nan 8.270 nan 0.000 0.440 222 M N -0.394 119.186 119.600 -0.034 0.000 2.149 222 M HA -0.155 4.335 4.480 0.016 0.000 0.261 222 M C 2.311 178.594 176.300 -0.028 0.000 1.064 222 M CA 1.774 57.057 55.300 -0.029 0.000 1.102 222 M CB -0.226 32.356 32.600 -0.030 0.000 1.369 222 M HN 0.198 nan 8.290 nan 0.000 0.408 223 A N -0.504 122.295 122.820 -0.035 0.000 2.119 223 A HA 0.240 4.569 4.320 0.016 0.000 0.217 223 A C 1.693 179.263 177.584 -0.023 0.000 1.153 223 A CA 1.290 53.306 52.037 -0.035 0.000 0.692 223 A CB -0.522 18.449 19.000 -0.048 0.000 0.799 223 A HN 0.677 nan 8.150 nan 0.000 0.458 224 G N -2.757 106.030 108.800 -0.022 0.000 2.173 224 G HA2 0.254 4.223 3.960 0.016 0.000 0.142 224 G HA3 0.254 4.223 3.960 0.016 0.000 0.142 224 G C 0.241 175.132 174.900 -0.015 0.000 1.019 224 G CA -0.019 45.071 45.100 -0.016 0.000 0.699 224 G HN 1.355 nan 8.290 nan 0.000 0.495 225 A N 0.376 123.184 122.820 -0.020 0.000 2.477 225 A HA 0.546 4.876 4.320 0.016 0.000 0.246 225 A C 1.089 178.662 177.584 -0.018 0.000 1.078 225 A CA 0.722 52.748 52.037 -0.019 0.000 0.770 225 A CB 0.319 19.305 19.000 -0.024 0.000 1.011 225 A HN 0.193 nan 8.150 nan 0.000 0.494 226 D N 0.163 120.554 120.400 -0.015 0.000 2.305 226 D HA 0.010 4.660 4.640 0.016 0.000 0.206 226 D C 0.501 176.792 176.300 -0.015 0.000 0.974 226 D CA 1.115 55.107 54.000 -0.013 0.000 0.871 226 D CB 0.460 41.254 40.800 -0.010 0.000 0.947 226 D HN 0.710 nan 8.370 nan 0.000 0.516 227 Q N 0.535 120.324 119.800 -0.019 0.000 2.320 227 Q HA 0.353 4.703 4.340 0.016 0.000 0.272 227 Q C -2.028 173.955 176.000 -0.029 0.000 1.023 227 Q CA -0.439 55.351 55.803 -0.022 0.000 0.855 227 Q CB 2.704 31.432 28.738 -0.017 0.000 1.367 227 Q HN -0.218 nan 8.270 nan 0.000 0.406 228 V N 5.205 125.096 119.914 -0.037 0.000 2.409 228 V HA 0.501 4.630 4.120 0.016 0.000 0.291 228 V C -0.287 175.777 176.094 -0.050 0.000 1.020 228 V CA -0.523 61.748 62.300 -0.048 0.000 0.848 228 V CB 1.597 33.382 31.823 -0.064 0.000 0.990 228 V HN 0.699 nan 8.190 nan 0.000 0.430 229 I N 3.423 123.960 120.570 -0.055 0.000 2.321 229 I HA 0.362 4.541 4.170 0.016 0.000 0.291 229 I C 0.228 176.293 176.117 -0.087 0.000 0.998 229 I CA 0.075 61.336 61.300 -0.065 0.000 1.227 229 I CB 1.786 39.744 38.000 -0.070 0.000 1.368 229 I HN 0.504 nan 8.210 nan 0.000 0.466 230 S N 8.422 124.072 115.700 -0.082 0.000 2.505 230 S HA 0.265 4.744 4.470 0.016 0.000 0.280 230 S C -1.691 172.820 174.600 -0.149 0.000 1.197 230 S CA -1.158 56.988 58.200 -0.090 0.000 1.138 230 S CB 0.922 64.114 63.200 -0.015 0.000 1.010 230 S HN 0.446 nan 8.310 nan 0.000 0.480 231 P HA -0.085 nan 4.420 nan 0.000 0.216 231 P C 0.831 177.895 177.300 -0.394 0.000 1.150 231 P CA 1.240 64.068 63.100 -0.455 0.000 0.837 231 P CB -0.008 31.224 31.700 -0.780 0.000 0.786 232 F N -1.375 118.591 119.950 0.025 0.000 2.416 232 F HA -0.028 4.509 4.527 0.018 0.000 0.296 232 F C 2.379 178.206 175.800 0.044 0.000 1.099 232 F CA 0.281 58.299 58.000 0.031 0.000 1.427 232 F CB -1.795 37.224 39.000 0.031 0.000 1.079 232 F HN -0.283 nan 8.300 nan 0.000 0.536 233 V N 0.638 120.659 119.914 0.178 0.000 2.287 233 V HA -0.301 3.828 4.120 0.016 0.000 0.248 233 V C 2.363 178.511 176.094 0.091 0.000 1.053 233 V CA 1.928 64.315 62.300 0.145 0.000 1.027 233 V CB -0.595 31.324 31.823 0.159 0.000 0.646 233 V HN 0.270 nan 8.190 nan 0.000 0.447 234 I N 0.016 120.616 120.570 0.049 0.000 2.202 234 I HA -0.220 3.960 4.170 0.016 0.000 0.242 234 I C 2.731 178.876 176.117 0.047 0.000 1.091 234 I CA 1.829 63.148 61.300 0.033 0.000 1.368 234 I CB -0.455 37.542 38.000 -0.004 0.000 1.058 234 I HN 0.364 nan 8.210 nan 0.000 0.410 235 S N 0.815 116.551 115.700 0.060 0.000 2.368 235 S HA -0.123 4.357 4.470 0.016 0.000 0.225 235 S C 2.144 176.796 174.600 0.086 0.000 1.030 235 S CA 1.599 59.848 58.200 0.083 0.000 0.999 235 S CB -0.699 62.584 63.200 0.138 0.000 0.844 235 S HN 0.513 nan 8.310 nan 0.000 0.459 236 G N 1.150 110.011 108.800 0.102 0.000 2.402 236 G HA2 -0.116 3.853 3.960 0.016 0.000 0.216 236 G HA3 -0.116 3.853 3.960 0.016 0.000 0.216 236 G C 1.652 176.582 174.900 0.050 0.000 1.162 236 G CA 0.421 45.565 45.100 0.072 0.000 0.777 236 G HN 0.534 nan 8.290 nan 0.000 0.539 237 R N -0.180 120.351 120.500 0.052 0.000 2.083 237 R HA 0.039 4.389 4.340 0.016 0.000 0.237 237 R C 2.621 178.944 176.300 0.038 0.000 1.137 237 R CA 1.079 57.203 56.100 0.041 0.000 0.951 237 R CB -0.530 29.796 30.300 0.044 0.000 0.851 237 R HN 0.309 nan 8.270 nan 0.000 0.434 238 L N 0.180 121.429 121.223 0.043 0.000 2.079 238 L HA -0.220 4.129 4.340 0.016 0.000 0.210 238 L C 2.550 179.439 176.870 0.031 0.000 1.081 238 L CA 1.344 56.208 54.840 0.040 0.000 0.752 238 L CB -0.354 41.730 42.059 0.042 0.000 0.896 238 L HN 0.294 nan 8.230 nan 0.000 0.433 239 M N -0.465 119.154 119.600 0.031 0.000 2.117 239 M HA -0.198 4.292 4.480 0.016 0.000 0.262 239 M C 2.581 178.890 176.300 0.015 0.000 1.065 239 M CA 2.233 57.546 55.300 0.022 0.000 1.114 239 M CB -0.406 32.209 32.600 0.025 0.000 1.361 239 M HN 0.386 nan 8.290 nan 0.000 0.408 240 S N -0.177 115.534 115.700 0.017 0.000 2.447 240 S HA -0.033 4.447 4.470 0.016 0.000 0.233 240 S C 1.768 176.375 174.600 0.011 0.000 1.006 240 S CA 0.564 58.771 58.200 0.011 0.000 0.957 240 S CB -0.251 62.955 63.200 0.010 0.000 0.773 240 S HN 0.367 nan 8.310 nan 0.000 0.507 241 R N 1.135 121.645 120.500 0.016 0.000 2.310 241 R HA 0.324 4.673 4.340 0.016 0.000 0.202 241 R C 0.786 177.093 176.300 0.012 0.000 0.933 241 R CA 0.352 56.462 56.100 0.018 0.000 1.054 241 R CB -0.596 29.721 30.300 0.028 0.000 0.985 241 R HN 0.449 nan 8.270 nan 0.000 0.489 242 S N 0.540 116.243 115.700 0.004 0.000 2.593 242 S HA 0.165 4.644 4.470 0.016 0.000 0.236 242 S C 1.378 175.967 174.600 -0.019 0.000 0.991 242 S CA -0.353 57.840 58.200 -0.011 0.000 0.963 242 S CB 0.200 63.394 63.200 -0.010 0.000 0.865 242 S HN 0.021 nan 8.310 nan 0.000 0.488 243 I N 2.289 122.853 120.570 -0.010 0.000 2.614 243 I HA -0.069 4.111 4.170 0.016 0.000 0.258 243 I C 1.342 177.449 176.117 -0.016 0.000 1.189 243 I CA 1.279 62.573 61.300 -0.011 0.000 1.462 243 I CB -0.629 37.368 38.000 -0.005 0.000 1.092 243 I HN 0.199 nan 8.210 nan 0.000 0.442 244 D N -0.258 120.131 120.400 -0.019 0.000 2.514 244 D HA 0.073 4.723 4.640 0.016 0.000 0.249 244 D C 0.271 176.541 176.300 -0.051 0.000 1.036 244 D CA 0.532 54.519 54.000 -0.021 0.000 0.911 244 D CB 0.761 41.560 40.800 -0.002 0.000 1.145 244 D HN 0.449 nan 8.370 nan 0.000 0.495 245 D N -2.463 117.890 120.400 -0.079 0.000 2.639 245 D HA 0.415 5.064 4.640 0.016 0.000 0.271 245 D C 0.353 176.531 176.300 -0.202 0.000 1.254 245 D CA -0.940 52.942 54.000 -0.197 0.000 0.810 245 D CB 0.949 41.572 40.800 -0.295 0.000 1.351 245 D HN -0.122 nan 8.370 nan 0.000 0.427 246 G N -0.988 107.620 108.800 -0.320 0.000 3.434 246 G HA2 0.059 4.029 3.960 0.016 0.000 0.258 246 G HA3 0.059 4.029 3.960 0.016 0.000 0.258 246 G C -0.095 174.733 174.900 -0.121 0.000 1.128 246 G CA -0.238 44.754 45.100 -0.180 0.000 0.792 246 G HN 0.359 nan 8.290 nan 0.000 0.539 247 Y N 1.186 121.506 120.300 0.032 0.000 2.224 247 Y HA -0.098 4.462 4.550 0.016 0.000 0.289 247 Y C 2.590 178.534 175.900 0.074 0.000 1.146 247 Y CA 1.151 59.278 58.100 0.045 0.000 1.182 247 Y CB -0.132 38.343 38.460 0.024 0.000 0.983 247 Y HN 0.346 nan 8.280 nan 0.000 0.524 248 E N -0.314 120.000 120.200 0.191 0.000 2.072 248 E HA -0.142 4.217 4.350 0.016 0.000 0.191 248 E C 2.452 179.167 176.600 0.193 0.000 0.985 248 E CA 0.935 57.434 56.400 0.164 0.000 0.801 248 E CB -0.305 29.451 29.700 0.094 0.000 0.750 248 E HN 0.434 nan 8.360 nan 0.000 0.452 249 A N 1.450 124.344 122.820 0.123 0.000 1.898 249 A HA -0.179 4.150 4.320 0.016 0.000 0.216 249 A C 2.181 179.822 177.584 0.094 0.000 1.181 249 A CA 1.278 53.370 52.037 0.092 0.000 0.620 249 A CB -0.509 18.519 19.000 0.048 0.000 0.819 249 A HN 0.161 nan 8.150 nan 0.000 0.442 250 M N -1.770 117.895 119.600 0.107 0.000 2.089 250 M HA -0.199 4.291 4.480 0.016 0.000 0.257 250 M C 1.971 178.352 176.300 0.135 0.000 1.071 250 M CA 2.404 57.772 55.300 0.113 0.000 1.096 250 M CB -0.320 32.376 32.600 0.160 0.000 1.330 250 M HN 0.570 nan 8.290 nan 0.000 0.403 251 F N -0.318 119.666 119.950 0.057 0.000 2.102 251 F HA -0.186 4.350 4.527 0.016 0.000 0.298 251 F C 1.834 177.649 175.800 0.025 0.000 1.105 251 F CA 1.740 59.764 58.000 0.040 0.000 1.239 251 F CB -0.508 38.516 39.000 0.040 0.000 0.991 251 F HN -0.115 nan 8.300 nan 0.000 0.474 252 V N 0.734 120.690 119.914 0.069 0.000 2.307 252 V HA -0.289 3.840 4.120 0.016 0.000 0.245 252 V C 2.401 178.425 176.094 -0.116 0.000 1.045 252 V CA 2.162 64.434 62.300 -0.046 0.000 1.024 252 V CB -0.800 31.074 31.823 0.085 0.000 0.651 252 V HN 0.409 nan 8.190 nan 0.000 0.449 253 Q N -0.400 119.367 119.800 -0.055 0.000 2.084 253 Q HA -0.227 4.122 4.340 0.016 0.000 0.202 253 Q C 2.043 177.988 176.000 -0.091 0.000 0.978 253 Q CA 1.815 57.585 55.803 -0.055 0.000 0.844 253 Q CB -0.279 28.445 28.738 -0.022 0.000 0.898 253 Q HN 0.652 nan 8.270 nan 0.000 0.426 254 D N 0.121 120.451 120.400 -0.116 0.000 2.103 254 D HA -0.124 4.526 4.640 0.016 0.000 0.199 254 D C 2.021 178.213 176.300 -0.179 0.000 0.978 254 D CA 1.336 55.263 54.000 -0.121 0.000 0.829 254 D CB -0.338 40.411 40.800 -0.085 0.000 0.981 254 D HN 0.234 nan 8.370 nan 0.000 0.464 255 V N -0.642 119.075 119.914 -0.328 0.000 2.867 255 V HA -0.107 4.022 4.120 0.016 0.000 0.260 255 V C 1.976 177.957 176.094 -0.188 0.000 1.099 255 V CA 1.195 63.309 62.300 -0.311 0.000 1.122 255 V CB -0.894 30.608 31.823 -0.536 0.000 0.708 255 V HN 0.127 nan 8.190 nan 0.000 0.490 256 L N 0.666 121.793 121.223 -0.160 0.000 2.558 256 L HA 0.436 4.786 4.340 0.016 0.000 0.225 256 L C 1.496 178.323 176.870 -0.071 0.000 1.128 256 L CA 0.431 55.212 54.840 -0.099 0.000 0.868 256 L CB -0.328 41.681 42.059 -0.083 0.000 1.006 256 L HN 0.420 nan 8.230 nan 0.000 0.454 257 A N -0.110 122.667 122.820 -0.072 0.000 2.289 257 A HA 0.482 4.811 4.320 0.016 0.000 0.298 257 A C 1.066 178.625 177.584 -0.042 0.000 1.208 257 A CA 0.279 52.286 52.037 -0.051 0.000 0.845 257 A CB 0.571 19.544 19.000 -0.046 0.000 1.125 257 A HN 0.321 nan 8.150 nan 0.000 0.517 258 E N 1.718 121.900 120.200 -0.031 0.000 2.338 258 E HA -0.154 4.206 4.350 0.016 0.000 0.197 258 E C 1.338 177.926 176.600 -0.020 0.000 1.007 258 E CA 1.356 57.742 56.400 -0.023 0.000 0.849 258 E CB -0.421 29.269 29.700 -0.017 0.000 0.774 258 E HN 0.881 nan 8.360 nan 0.000 0.506 259 E N 0.204 120.392 120.200 -0.020 0.000 2.474 259 E HA 0.077 4.436 4.350 0.016 0.000 0.194 259 E C 0.346 176.936 176.600 -0.017 0.000 1.041 259 E CA 0.129 56.520 56.400 -0.015 0.000 0.874 259 E CB -0.048 29.644 29.700 -0.013 0.000 0.914 259 E HN 0.245 nan 8.360 nan 0.000 0.498 260 S N 1.772 117.457 115.700 -0.024 0.000 2.579 260 S HA 0.057 4.536 4.470 0.016 0.000 0.275 260 S C 1.325 175.914 174.600 -0.018 0.000 1.345 260 S CA 0.340 58.525 58.200 -0.024 0.000 1.031 260 S CB 1.447 64.622 63.200 -0.040 0.000 0.892 260 S HN 0.456 nan 8.310 nan 0.000 0.529 261 T N 1.548 116.096 114.554 -0.011 0.000 2.668 261 T HA -0.027 4.333 4.350 0.016 0.000 0.262 261 T C 0.592 175.288 174.700 -0.005 0.000 1.045 261 T CA 0.784 62.880 62.100 -0.006 0.000 1.152 261 T CB -0.138 68.730 68.868 -0.000 0.000 0.864 261 T HN 0.426 nan 8.240 nan 0.000 0.419 262 R N 2.572 123.070 120.500 -0.004 0.000 2.255 262 R HA 0.558 4.908 4.340 0.016 0.000 0.326 262 R C 0.037 176.322 176.300 -0.024 0.000 0.986 262 R CA -0.513 55.587 56.100 -0.000 0.000 0.847 262 R CB 1.231 31.543 30.300 0.020 0.000 1.111 262 R HN 0.601 nan 8.270 nan 0.000 0.452 263 R N 2.401 122.886 120.500 -0.025 0.000 2.855 263 R HA 0.439 4.789 4.340 0.016 0.000 0.266 263 R C -0.924 175.354 176.300 -0.037 0.000 1.034 263 R CA -0.948 55.121 56.100 -0.051 0.000 0.944 263 R CB 1.580 31.853 30.300 -0.046 0.000 1.219 263 R HN 0.432 nan 8.270 nan 0.000 0.474 264 M N 2.716 122.282 119.600 -0.057 0.000 2.180 264 M HA 0.341 4.831 4.480 0.016 0.000 0.358 264 M C -0.936 175.354 176.300 -0.016 0.000 1.233 264 M CA -0.548 54.735 55.300 -0.029 0.000 1.114 264 M CB 1.227 33.800 32.600 -0.044 0.000 1.594 264 M HN 0.588 nan 8.290 nan 0.000 0.467 265 V N 1.715 121.630 119.914 0.001 0.000 3.040 265 V HA 0.653 4.782 4.120 0.016 0.000 0.312 265 V C -1.098 175.001 176.094 0.008 0.000 1.115 265 V CA -0.905 61.395 62.300 0.001 0.000 0.998 265 V CB 2.056 33.880 31.823 0.002 0.000 1.042 265 V HN 0.891 nan 8.190 nan 0.000 0.433 266 E N 1.418 121.621 120.200 0.005 0.000 2.151 266 E HA 0.671 5.030 4.350 0.016 0.000 0.275 266 E C -1.455 175.147 176.600 0.004 0.000 0.936 266 E CA -0.681 55.724 56.400 0.008 0.000 0.777 266 E CB 2.345 32.050 29.700 0.008 0.000 1.108 266 E HN 0.627 nan 8.360 nan 0.000 0.401 267 V N 5.119 125.034 119.914 0.001 0.000 2.444 267 V HA 0.319 4.449 4.120 0.016 0.000 0.294 267 V C -2.264 173.819 176.094 -0.018 0.000 1.022 267 V CA -2.034 60.260 62.300 -0.010 0.000 0.850 267 V CB 1.585 33.398 31.823 -0.016 0.000 0.992 267 V HN 0.576 nan 8.190 nan 0.000 0.426 268 P HA 0.359 nan 4.420 nan 0.000 0.281 268 P C -0.428 176.850 177.300 -0.038 0.000 1.252 268 P CA -0.168 62.923 63.100 -0.015 0.000 0.778 268 P CB 1.066 32.762 31.700 -0.007 0.000 0.895 269 I N 6.347 126.890 120.570 -0.044 0.000 2.347 269 I HA 0.136 4.316 4.170 0.016 0.000 0.294 269 I C -1.508 174.590 176.117 -0.031 0.000 1.090 269 I CA -1.921 59.340 61.300 -0.066 0.000 1.314 269 I CB 0.380 38.330 38.000 -0.083 0.000 1.423 269 I HN 0.171 nan 8.210 nan 0.000 0.503 270 P HA 0.165 nan 4.420 nan 0.000 0.274 270 P C -0.195 177.093 177.300 -0.020 0.000 1.246 270 P CA -0.317 62.770 63.100 -0.022 0.000 0.795 270 P CB 0.452 32.138 31.700 -0.024 0.000 1.006 271 E N -0.102 120.092 120.200 -0.011 0.000 2.417 271 E HA 0.337 4.696 4.350 0.016 0.000 0.261 271 E C 1.303 177.894 176.600 -0.015 0.000 1.000 271 E CA 0.192 56.586 56.400 -0.009 0.000 0.919 271 E CB -1.420 28.277 29.700 -0.004 0.000 0.955 271 E HN 0.864 nan 8.360 nan 0.000 0.455 272 G N 1.739 110.529 108.800 -0.016 0.000 2.157 272 G HA2 -0.228 3.741 3.960 0.016 0.000 0.248 272 G HA3 -0.228 3.741 3.960 0.016 0.000 0.248 272 G C 0.880 175.759 174.900 -0.035 0.000 0.979 272 G CA 0.857 45.945 45.100 -0.021 0.000 0.650 272 G HN 1.660 nan 8.290 nan 0.000 0.529 273 S N -0.010 115.662 115.700 -0.047 0.000 2.563 273 S HA 0.248 4.727 4.470 0.016 0.000 0.284 273 S C 1.856 176.402 174.600 -0.089 0.000 1.331 273 S CA 0.863 59.016 58.200 -0.079 0.000 1.047 273 S CB 0.492 63.630 63.200 -0.102 0.000 0.859 273 S HN 0.406 nan 8.310 nan 0.000 0.514 274 K N 2.890 123.214 120.400 -0.128 0.000 2.362 274 K HA -0.065 4.264 4.320 0.016 0.000 0.202 274 K C 1.231 177.745 176.600 -0.143 0.000 1.045 274 K CA 1.107 57.310 56.287 -0.140 0.000 0.936 274 K CB -0.254 32.127 32.500 -0.198 0.000 0.747 274 K HN 0.603 nan 8.250 nan 0.000 0.467 275 L N 0.340 121.469 121.223 -0.157 0.000 2.585 275 L HA 0.091 4.440 4.340 0.016 0.000 0.226 275 L C 0.772 177.667 176.870 0.041 0.000 1.113 275 L CA -0.055 54.731 54.840 -0.091 0.000 0.876 275 L CB -0.018 41.897 42.059 -0.242 0.000 1.072 275 L HN 0.124 nan 8.230 nan 0.000 0.468 276 E N 1.594 121.800 120.200 0.009 0.000 2.493 276 E HA 0.014 4.373 4.350 0.016 0.000 0.255 276 E C 0.958 177.591 176.600 0.055 0.000 0.999 276 E CA 0.978 57.404 56.400 0.043 0.000 0.934 276 E CB 0.630 30.337 29.700 0.011 0.000 0.940 276 E HN 0.407 nan 8.360 nan 0.000 0.473 277 G N 2.875 111.720 108.800 0.074 0.000 2.160 277 G HA2 -0.257 3.713 3.960 0.016 0.000 0.251 277 G HA3 -0.257 3.713 3.960 0.016 0.000 0.251 277 G C 0.101 175.031 174.900 0.051 0.000 1.008 277 G CA 0.373 45.495 45.100 0.037 0.000 0.724 277 G HN 0.398 nan 8.290 nan 0.000 0.514 278 V N 1.315 121.304 119.914 0.125 0.000 2.435 278 V HA 0.682 4.811 4.120 0.016 0.000 0.290 278 V C 1.043 177.227 176.094 0.150 0.000 1.030 278 V CA -0.179 62.203 62.300 0.137 0.000 0.881 278 V CB 1.681 33.594 31.823 0.150 0.000 0.983 278 V HN 0.908 nan 8.190 nan 0.000 0.445 279 S N 3.966 119.701 115.700 0.057 0.000 2.589 279 S HA 0.214 4.693 4.470 0.016 0.000 0.265 279 S C 1.195 175.810 174.600 0.025 0.000 1.342 279 S CA -0.345 57.841 58.200 -0.023 0.000 1.005 279 S CB 1.336 64.528 63.200 -0.012 0.000 0.909 279 S HN 0.395 nan 8.310 nan 0.000 0.555 280 V N 1.571 121.440 119.914 -0.075 0.000 2.332 280 V HA -0.147 3.982 4.120 0.016 0.000 0.248 280 V C 2.400 178.570 176.094 0.128 0.000 1.055 280 V CA 1.932 64.258 62.300 0.043 0.000 1.038 280 V CB -1.186 30.625 31.823 -0.019 0.000 0.651 280 V HN 0.825 nan 8.190 nan 0.000 0.450 281 L N 0.538 121.807 121.223 0.076 0.000 1.989 281 L HA -0.193 4.156 4.340 0.016 0.000 0.211 281 L C 2.161 179.093 176.870 0.104 0.000 1.071 281 L CA 2.166 57.052 54.840 0.076 0.000 0.749 281 L CB -1.061 41.026 42.059 0.048 0.000 0.890 281 L HN 0.328 nan 8.230 nan 0.000 0.431 282 D N -0.418 120.048 120.400 0.110 0.000 2.117 282 D HA -0.111 4.539 4.640 0.016 0.000 0.198 282 D C 2.159 178.573 176.300 0.190 0.000 0.982 282 D CA 1.485 55.560 54.000 0.125 0.000 0.828 282 D CB -0.206 40.655 40.800 0.101 0.000 0.967 282 D HN 0.464 nan 8.370 nan 0.000 0.464 283 A N 0.803 123.778 122.820 0.258 0.000 2.019 283 A HA -0.198 4.132 4.320 0.016 0.000 0.219 283 A C 0.936 178.739 177.584 0.365 0.000 1.164 283 A CA 1.459 53.718 52.037 0.371 0.000 0.644 283 A CB -0.390 18.888 19.000 0.463 0.000 0.805 283 A HN 0.185 nan 8.150 nan 0.000 0.449 284 D N -1.633 118.909 120.400 0.237 0.000 2.733 284 D HA -0.199 4.451 4.640 0.016 0.000 0.232 284 D C 0.640 177.003 176.300 0.105 0.000 1.161 284 D CA 0.932 55.020 54.000 0.147 0.000 0.653 284 D CB -1.571 39.287 40.800 0.096 0.000 1.052 284 D HN 0.565 nan 8.370 nan 0.000 0.424 285 I N -0.865 119.812 120.570 0.179 0.000 2.151 285 I HA -0.370 3.810 4.170 0.016 0.000 0.243 285 I C 2.203 178.342 176.117 0.036 0.000 1.080 285 I CA 1.812 63.183 61.300 0.119 0.000 1.339 285 I CB -0.361 37.764 38.000 0.207 0.000 1.039 285 I HN 0.340 nan 8.210 nan 0.000 0.409 286 H N 1.210 120.291 119.070 0.018 0.000 2.290 286 H HA -0.228 4.338 4.556 0.016 0.000 0.298 286 H C 1.844 177.152 175.328 -0.033 0.000 1.087 286 H CA 2.333 58.379 56.048 -0.003 0.000 1.291 286 H CB -0.169 29.600 29.762 0.012 0.000 1.369 286 H HN 0.234 nan 8.280 nan 0.000 0.492 287 D N -0.620 119.742 120.400 -0.064 0.000 2.144 287 D HA -0.120 4.529 4.640 0.016 0.000 0.199 287 D C 2.417 178.611 176.300 -0.176 0.000 0.984 287 D CA 1.149 55.078 54.000 -0.119 0.000 0.834 287 D CB -0.268 40.523 40.800 -0.014 0.000 0.955 287 D HN 0.278 nan 8.370 nan 0.000 0.465 288 V N 0.445 120.233 119.914 -0.210 0.000 2.379 288 V HA -0.145 3.985 4.120 0.016 0.000 0.245 288 V C 2.424 178.320 176.094 -0.330 0.000 1.044 288 V CA 2.166 64.266 62.300 -0.333 0.000 1.036 288 V CB -0.320 31.117 31.823 -0.643 0.000 0.664 288 V HN 0.402 nan 8.190 nan 0.000 0.453 289 T N -4.669 109.712 114.554 -0.289 0.000 2.978 289 T HA 0.364 4.724 4.350 0.016 0.000 0.248 289 T C 1.603 176.192 174.700 -0.185 0.000 1.018 289 T CA 1.157 63.130 62.100 -0.212 0.000 1.026 289 T CB 1.049 69.831 68.868 -0.142 0.000 1.032 289 T HN 0.868 nan 8.240 nan 0.000 0.485 290 G N 1.109 109.738 108.800 -0.285 0.000 2.199 290 G HA2 -0.233 3.737 3.960 0.016 0.000 0.254 290 G HA3 -0.233 3.737 3.960 0.016 0.000 0.254 290 G C 0.078 174.877 174.900 -0.169 0.000 0.982 290 G CA 0.008 44.899 45.100 -0.347 0.000 0.632 290 G HN 0.790 nan 8.290 nan 0.000 0.529 291 V N 2.892 122.782 119.914 -0.041 0.000 2.488 291 V HA 0.452 4.582 4.120 0.016 0.000 0.277 291 V C 1.115 177.359 176.094 0.250 0.000 1.046 291 V CA -0.754 61.597 62.300 0.086 0.000 0.986 291 V CB 1.631 33.487 31.823 0.056 0.000 0.989 291 V HN 0.349 nan 8.190 nan 0.000 0.475 292 I N 6.364 127.093 120.570 0.264 0.000 2.416 292 I HA 0.229 4.408 4.170 0.016 0.000 0.288 292 I C -0.228 175.955 176.117 0.111 0.000 1.051 292 I CA -0.194 61.220 61.300 0.190 0.000 1.375 292 I CB 1.061 39.101 38.000 0.067 0.000 1.407 292 I HN 0.361 nan 8.210 nan 0.000 0.516 293 I N 8.658 129.284 120.570 0.094 0.000 2.396 293 I HA 0.082 4.261 4.170 0.016 0.000 0.289 293 I C 1.293 177.436 176.117 0.043 0.000 1.056 293 I CA -0.089 61.260 61.300 0.081 0.000 1.365 293 I CB 0.854 38.920 38.000 0.111 0.000 1.407 293 I HN 0.542 nan 8.210 nan 0.000 0.509 294 I N 2.408 123.004 120.570 0.043 0.000 3.339 294 I HA 0.532 4.712 4.170 0.016 0.000 0.285 294 I C 0.833 176.952 176.117 0.005 0.000 1.201 294 I CA 0.184 61.500 61.300 0.027 0.000 1.434 294 I CB 0.482 38.518 38.000 0.060 0.000 1.152 294 I HN 0.509 nan 8.210 nan 0.000 0.443 295 G N 0.716 109.521 108.800 0.008 0.000 2.600 295 G HA2 0.527 4.497 3.960 0.016 0.000 0.293 295 G HA3 0.527 4.497 3.960 0.016 0.000 0.293 295 G C -1.869 173.024 174.900 -0.011 0.000 1.408 295 G CA -0.270 44.817 45.100 -0.022 0.000 0.782 295 G HN 0.075 nan 8.290 nan 0.000 0.482 296 V N -0.078 119.808 119.914 -0.046 0.000 2.569 296 V HA 0.838 4.967 4.120 0.016 0.000 0.301 296 V C 0.139 176.251 176.094 0.030 0.000 1.044 296 V CA 0.295 62.602 62.300 0.012 0.000 0.874 296 V CB 1.390 33.203 31.823 -0.016 0.000 1.002 296 V HN 1.522 nan 8.190 nan 0.000 0.424 297 G N 5.335 114.171 108.800 0.061 0.000 2.332 297 G HA2 0.665 4.634 3.960 0.016 0.000 0.310 297 G HA3 0.665 4.634 3.960 0.016 0.000 0.310 297 G C -0.656 174.298 174.900 0.090 0.000 1.123 297 G CA -0.723 44.414 45.100 0.060 0.000 0.873 297 G HN 0.991 nan 8.290 nan 0.000 0.460 298 R N 2.607 123.162 120.500 0.092 0.000 2.518 298 R HA 0.509 4.859 4.340 0.016 0.000 0.296 298 R C 0.893 177.234 176.300 0.069 0.000 1.080 298 R CA 0.395 56.555 56.100 0.101 0.000 0.922 298 R CB 0.658 31.049 30.300 0.152 0.000 1.184 298 R HN 1.222 nan 8.270 nan 0.000 0.445 299 G N 2.469 111.300 108.800 0.051 0.000 2.660 299 G HA2 -0.547 3.423 3.960 0.016 0.000 0.321 299 G HA3 -0.547 3.423 3.960 0.016 0.000 0.321 299 G C 0.747 175.666 174.900 0.032 0.000 1.246 299 G CA 1.032 46.154 45.100 0.036 0.000 1.000 299 G HN 0.725 nan 8.290 nan 0.000 0.550 300 D N 0.384 120.801 120.400 0.028 0.000 2.234 300 D HA 0.471 5.120 4.640 0.016 0.000 0.205 300 D C 1.502 177.817 176.300 0.026 0.000 0.962 300 D CA 2.718 56.732 54.000 0.023 0.000 0.855 300 D CB -0.484 40.327 40.800 0.018 0.000 0.951 300 D HN 1.448 nan 8.370 nan 0.000 0.500 301 E N -0.928 119.293 120.200 0.035 0.000 2.227 301 E HA 0.695 5.054 4.350 0.016 0.000 0.268 301 E C -0.728 175.895 176.600 0.037 0.000 0.990 301 E CA -0.692 55.730 56.400 0.035 0.000 0.856 301 E CB 1.689 31.413 29.700 0.041 0.000 1.159 301 E HN 0.478 nan 8.360 nan 0.000 0.401 302 L N 1.629 122.868 121.223 0.026 0.000 2.305 302 L HA 0.565 4.914 4.340 0.016 0.000 0.284 302 L C -1.228 175.643 176.870 0.001 0.000 1.013 302 L CA -0.750 54.100 54.840 0.016 0.000 0.819 302 L CB 1.274 43.341 42.059 0.013 0.000 1.227 302 L HN 0.587 nan 8.230 nan 0.000 0.417 303 I N 6.592 127.146 120.570 -0.026 0.000 2.291 303 I HA 0.321 4.501 4.170 0.016 0.000 0.290 303 I C 0.088 176.146 176.117 -0.098 0.000 1.050 303 I CA 0.142 61.399 61.300 -0.070 0.000 1.245 303 I CB 0.651 38.562 38.000 -0.148 0.000 1.405 303 I HN 0.440 nan 8.210 nan 0.000 0.478 304 I N 5.674 126.208 120.570 -0.060 0.000 2.519 304 I HA 0.150 4.329 4.170 0.016 0.000 0.287 304 I C 0.471 176.543 176.117 -0.075 0.000 1.047 304 I CA -0.103 61.164 61.300 -0.054 0.000 1.381 304 I CB 0.411 38.395 38.000 -0.026 0.000 1.417 304 I HN 0.577 nan 8.210 nan 0.000 0.540 305 D N 4.170 124.525 120.400 -0.074 0.000 2.737 305 D HA -0.093 4.557 4.640 0.016 0.000 0.243 305 D C -2.236 174.001 176.300 -0.105 0.000 1.109 305 D CA -0.137 53.821 54.000 -0.071 0.000 0.702 305 D CB -0.435 40.334 40.800 -0.052 0.000 1.068 305 D HN 0.174 nan 8.370 nan 0.000 0.432 306 P HA 0.185 nan 4.420 nan 0.000 0.262 306 P C -2.360 174.863 177.300 -0.129 0.000 1.199 306 P CA -0.671 62.254 63.100 -0.291 0.000 0.763 306 P CB 0.148 31.544 31.700 -0.506 0.000 0.790 307 P HA 0.081 nan 4.420 nan 0.000 0.269 307 P C 1.429 178.735 177.300 0.010 0.000 1.215 307 P CA -0.099 62.998 63.100 -0.004 0.000 0.780 307 P CB 0.437 32.152 31.700 0.025 0.000 0.898 308 R N 2.661 123.164 120.500 0.006 0.000 2.154 308 R HA -0.251 4.099 4.340 0.016 0.000 0.248 308 R C 1.827 178.131 176.300 0.008 0.000 1.155 308 R CA 2.489 58.595 56.100 0.010 0.000 0.979 308 R CB -2.261 28.046 30.300 0.012 0.000 0.869 308 R HN 0.745 nan 8.270 nan 0.000 0.452 309 D N -1.213 119.193 120.400 0.011 0.000 2.123 309 D HA -0.176 4.473 4.640 0.016 0.000 0.196 309 D C 0.176 176.468 176.300 -0.014 0.000 0.992 309 D CA 0.545 54.545 54.000 -0.000 0.000 0.833 309 D CB -0.366 40.435 40.800 0.002 0.000 0.954 309 D HN 0.560 nan 8.370 nan 0.000 0.455 310 Y N 1.543 121.755 120.300 -0.146 0.000 2.996 310 Y HA -0.113 4.446 4.550 0.016 0.000 0.347 310 Y C -0.102 175.619 175.900 -0.298 0.000 1.276 310 Y CA 0.600 58.569 58.100 -0.218 0.000 1.601 310 Y CB 0.323 38.612 38.460 -0.285 0.000 1.193 310 Y HN -0.222 nan 8.280 nan 0.000 0.582 311 S N 7.052 122.414 115.700 -0.562 0.000 2.422 311 S HA 0.347 4.827 4.470 0.016 0.000 0.308 311 S C -0.831 173.553 174.600 -0.361 0.000 1.097 311 S CA -0.689 57.292 58.200 -0.365 0.000 1.099 311 S CB 0.029 63.096 63.200 -0.222 0.000 0.976 311 S HN 0.432 nan 8.310 nan 0.000 0.471 312 F N 3.010 122.966 119.950 0.010 0.000 2.563 312 F HA 0.270 4.806 4.527 0.016 0.000 0.363 312 F C 1.350 177.147 175.800 -0.004 0.000 1.123 312 F CA 0.187 58.228 58.000 0.068 0.000 1.307 312 F CB 0.407 39.459 39.000 0.087 0.000 1.115 312 F HN 0.348 nan 8.300 nan 0.000 0.592 313 R N 1.054 121.698 120.500 0.240 0.000 2.795 313 R HA 0.707 5.057 4.340 0.016 0.000 0.275 313 R C -0.689 175.670 176.300 0.099 0.000 0.981 313 R CA -1.366 54.800 56.100 0.111 0.000 0.917 313 R CB 1.741 32.075 30.300 0.057 0.000 1.202 313 R HN 0.726 nan 8.270 nan 0.000 0.469 314 A N 0.661 123.512 122.820 0.052 0.000 2.561 314 A HA 0.350 4.679 4.320 0.016 0.000 0.234 314 A C 1.313 178.920 177.584 0.039 0.000 1.055 314 A CA 1.238 53.293 52.037 0.031 0.000 0.756 314 A CB -0.554 18.455 19.000 0.015 0.000 0.986 314 A HN 1.003 nan 8.150 nan 0.000 0.505 315 G N 1.471 110.289 108.800 0.031 0.000 2.234 315 G HA2 -0.227 3.743 3.960 0.016 0.000 0.260 315 G HA3 -0.227 3.743 3.960 0.016 0.000 0.260 315 G C 0.050 174.983 174.900 0.056 0.000 0.987 315 G CA 0.513 45.634 45.100 0.035 0.000 0.625 315 G HN 0.908 nan 8.290 nan 0.000 0.532 316 D N 0.815 121.267 120.400 0.087 0.000 2.443 316 D HA 0.418 5.067 4.640 0.016 0.000 0.239 316 D C 0.740 177.093 176.300 0.088 0.000 1.136 316 D CA 0.131 54.210 54.000 0.132 0.000 0.879 316 D CB 0.604 41.557 40.800 0.254 0.000 1.195 316 D HN 0.114 nan 8.370 nan 0.000 0.443 317 I N 3.056 123.678 120.570 0.087 0.000 2.339 317 I HA 0.272 4.451 4.170 0.016 0.000 0.290 317 I C 0.428 176.584 176.117 0.065 0.000 0.994 317 I CA -0.636 60.696 61.300 0.054 0.000 1.191 317 I CB 0.749 38.773 38.000 0.040 0.000 1.343 317 I HN 0.210 nan 8.210 nan 0.000 0.458 318 I N 6.439 127.031 120.570 0.037 0.000 2.312 318 I HA 0.217 4.396 4.170 0.016 0.000 0.291 318 I C 0.006 176.145 176.117 0.036 0.000 1.031 318 I CA -0.348 60.979 61.300 0.045 0.000 1.293 318 I CB 0.880 38.872 38.000 -0.013 0.000 1.403 318 I HN 0.243 nan 8.210 nan 0.000 0.484 319 L N 6.729 127.979 121.223 0.045 0.000 2.255 319 L HA 0.567 4.917 4.340 0.016 0.000 0.289 319 L C 0.406 177.304 176.870 0.047 0.000 1.046 319 L CA -0.074 54.789 54.840 0.038 0.000 0.816 319 L CB 1.030 43.109 42.059 0.035 0.000 1.197 319 L HN 0.720 nan 8.230 nan 0.000 0.427 320 G N 4.556 113.383 108.800 0.045 0.000 2.680 320 G HA2 0.716 4.686 3.960 0.016 0.000 0.290 320 G HA3 0.716 4.686 3.960 0.016 0.000 0.290 320 G C -1.309 173.623 174.900 0.054 0.000 1.355 320 G CA -0.507 44.628 45.100 0.057 0.000 0.903 320 G HN 0.406 nan 8.290 nan 0.000 0.474 321 I N 0.321 120.934 120.570 0.071 0.000 2.465 321 I HA 0.726 4.906 4.170 0.016 0.000 0.291 321 I C 0.340 176.496 176.117 0.066 0.000 1.014 321 I CA -0.530 60.809 61.300 0.065 0.000 1.093 321 I CB 2.272 40.330 38.000 0.097 0.000 1.267 321 I HN 0.826 nan 8.210 nan 0.000 0.431 322 G N 4.559 113.383 108.800 0.041 0.000 2.547 322 G HA2 0.349 4.319 3.960 0.016 0.000 0.291 322 G HA3 0.349 4.319 3.960 0.016 0.000 0.291 322 G C -1.579 173.330 174.900 0.014 0.000 1.471 322 G CA -0.916 44.203 45.100 0.031 0.000 0.798 322 G HN 0.443 nan 8.290 nan 0.000 0.504 323 K N 1.111 121.515 120.400 0.007 0.000 2.180 323 K HA 0.227 4.556 4.320 0.016 0.000 0.251 323 K C -1.628 174.970 176.600 -0.003 0.000 1.014 323 K CA -1.255 55.032 56.287 0.000 0.000 0.913 323 K CB 1.104 33.603 32.500 -0.003 0.000 1.008 323 K HN 0.069 nan 8.250 nan 0.000 0.490 324 P HA -0.277 nan 4.420 nan 0.000 0.216 324 P C 1.116 178.412 177.300 -0.007 0.000 1.157 324 P CA 1.491 64.588 63.100 -0.005 0.000 0.880 324 P CB 0.184 31.881 31.700 -0.005 0.000 0.791 325 E N 0.636 120.831 120.200 -0.009 0.000 2.055 325 E HA -0.276 4.084 4.350 0.016 0.000 0.209 325 E C 1.838 178.427 176.600 -0.018 0.000 1.036 325 E CA 2.096 58.488 56.400 -0.013 0.000 0.849 325 E CB -0.847 28.844 29.700 -0.016 0.000 0.767 325 E HN 0.293 nan 8.360 nan 0.000 0.461 326 E N -0.411 119.777 120.200 -0.021 0.000 2.150 326 E HA -0.147 4.212 4.350 0.016 0.000 0.193 326 E C 2.109 178.699 176.600 -0.016 0.000 0.985 326 E CA 0.918 57.300 56.400 -0.030 0.000 0.814 326 E CB -0.081 29.600 29.700 -0.032 0.000 0.752 326 E HN 0.342 nan 8.360 nan 0.000 0.466 327 I N 1.136 121.703 120.570 -0.006 0.000 2.163 327 I HA -0.203 3.977 4.170 0.016 0.000 0.240 327 I C 2.181 178.299 176.117 0.003 0.000 1.081 327 I CA 1.357 62.658 61.300 0.001 0.000 1.353 327 I CB -0.930 37.071 38.000 0.002 0.000 1.054 327 I HN 0.045 nan 8.210 nan 0.000 0.407 328 E N 0.475 120.675 120.200 -0.000 0.000 2.160 328 E HA -0.222 4.137 4.350 0.016 0.000 0.195 328 E C 2.328 178.931 176.600 0.006 0.000 0.991 328 E CA 1.045 57.446 56.400 0.002 0.000 0.810 328 E CB -0.180 29.520 29.700 -0.001 0.000 0.742 328 E HN 0.237 nan 8.360 nan 0.000 0.466 329 R N -0.253 120.246 120.500 -0.000 0.000 2.061 329 R HA -0.131 4.218 4.340 0.016 0.000 0.230 329 R C 2.302 178.619 176.300 0.029 0.000 1.140 329 R CA 1.332 57.431 56.100 -0.001 0.000 0.940 329 R CB -0.450 29.830 30.300 -0.033 0.000 0.839 329 R HN 0.223 nan 8.270 nan 0.000 0.429 330 L N 1.838 123.077 121.223 0.026 0.000 2.013 330 L HA -0.225 4.125 4.340 0.016 0.000 0.212 330 L C 1.921 178.837 176.870 0.076 0.000 1.073 330 L CA 1.928 56.809 54.840 0.069 0.000 0.753 330 L CB -0.374 41.710 42.059 0.042 0.000 0.890 330 L HN 0.105 nan 8.230 nan 0.000 0.432 331 K N -0.355 120.066 120.400 0.035 0.000 2.089 331 K HA -0.236 4.094 4.320 0.016 0.000 0.210 331 K C 1.961 178.578 176.600 0.027 0.000 1.048 331 K CA 2.088 58.386 56.287 0.018 0.000 0.926 331 K CB -0.527 31.978 32.500 0.009 0.000 0.714 331 K HN 0.608 nan 8.250 nan 0.000 0.448 332 N N -0.262 118.466 118.700 0.047 0.000 2.216 332 N HA -0.151 4.599 4.740 0.016 0.000 0.183 332 N C 1.875 177.443 175.510 0.096 0.000 1.017 332 N CA 0.662 53.744 53.050 0.053 0.000 0.861 332 N CB -0.140 38.375 38.487 0.046 0.000 0.986 332 N HN 0.159 nan 8.380 nan 0.000 0.428 333 Y N 1.965 122.247 120.300 -0.030 0.000 2.207 333 Y HA -0.078 4.482 4.550 0.016 0.000 0.287 333 Y C 1.205 177.078 175.900 -0.045 0.000 1.156 333 Y CA 0.904 58.984 58.100 -0.033 0.000 1.182 333 Y CB -0.087 38.351 38.460 -0.035 0.000 0.979 333 Y HN -0.101 nan 8.280 nan 0.000 0.521 334 I N 0.000 120.553 120.570 -0.028 0.000 2.984 334 I HA 0.000 4.179 4.170 0.016 0.000 0.288 334 I CA 0.000 61.225 61.300 -0.124 0.000 1.566 334 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494