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 1otz_1_c DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.516 118.072 114.554 0.003 0.000 2.900 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 143 T C -0.721 173.985 174.700 0.010 0.000 1.044 143 T CA -0.532 61.574 62.100 0.009 0.000 0.995 143 T CB 2.422 71.301 68.868 0.018 0.000 1.072 143 T HN 0.685 nan 8.240 nan 0.000 0.473 144 Q N 2.388 122.198 119.800 0.018 0.000 2.421 144 Q HA 0.231 4.571 4.340 -0.000 0.000 0.242 144 Q C -0.702 175.332 176.000 0.056 0.000 1.024 144 Q CA -0.685 55.131 55.803 0.022 0.000 0.891 144 Q CB 0.605 29.358 28.738 0.025 0.000 1.222 144 Q HN 0.513 nan 8.270 nan 0.000 0.483 145 D N 1.734 122.165 120.400 0.051 0.000 2.368 145 D HA 0.236 4.875 4.640 -0.000 0.000 0.240 145 D C -0.096 176.279 176.300 0.126 0.000 1.169 145 D CA 0.051 54.103 54.000 0.087 0.000 0.906 145 D CB 0.796 41.643 40.800 0.078 0.000 1.187 145 D HN 0.603 nan 8.370 nan 0.000 0.435 146 C N -0.042 119.338 119.300 0.133 0.000 3.289 146 C HA 0.751 5.211 4.460 -0.000 0.000 0.354 146 C C -1.220 173.711 174.990 -0.097 0.000 1.201 146 C CA -1.170 57.915 59.018 0.112 0.000 1.199 146 C CB 0.035 27.911 27.740 0.227 0.000 1.511 146 C HN 0.687 nan 8.230 nan 0.000 0.506 147 L N 1.459 122.523 121.223 -0.265 0.000 2.422 147 L HA 0.800 5.140 4.340 -0.000 0.000 0.264 147 L C -0.948 175.546 176.870 -0.627 0.000 0.984 147 L CA -0.071 54.440 54.840 -0.549 0.000 0.819 147 L CB 2.008 43.850 42.059 -0.361 0.000 1.330 147 L HN 1.036 nan 8.230 nan 0.000 0.410 148 Q N 3.740 123.056 119.800 -0.806 0.000 2.372 148 Q HA 0.695 5.034 4.340 -0.000 0.000 0.273 148 Q C -2.092 173.704 176.000 -0.340 0.000 1.078 148 Q CA -0.716 54.793 55.803 -0.490 0.000 0.806 148 Q CB 2.416 31.006 28.738 -0.246 0.000 1.332 148 Q HN 0.723 nan 8.270 nan 0.000 0.435 149 L N 4.375 125.422 121.223 -0.292 0.000 2.370 149 L HA 0.700 5.040 4.340 -0.000 0.000 0.266 149 L C -0.450 176.467 176.870 0.077 0.000 1.002 149 L CA -1.055 53.688 54.840 -0.161 0.000 0.818 149 L CB 1.995 43.802 42.059 -0.420 0.000 1.325 149 L HN 0.668 nan 8.230 nan 0.000 0.418 150 I N -0.850 119.914 120.570 0.323 0.000 2.828 150 I HA 0.814 4.984 4.170 -0.000 0.000 0.302 150 I C 0.036 176.494 176.117 0.568 0.000 1.101 150 I CA -1.014 60.572 61.300 0.477 0.000 1.031 150 I CB 2.062 40.246 38.000 0.306 0.000 1.231 150 I HN 0.624 nan 8.210 nan 0.000 0.427 151 A N 2.516 125.609 122.820 0.454 0.000 2.540 151 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 151 A C -0.260 177.375 177.584 0.085 0.000 1.061 151 A CA 0.311 52.413 52.037 0.110 0.000 0.758 151 A CB -0.147 18.838 19.000 -0.025 0.000 0.991 151 A HN 0.807 nan 8.150 nan 0.000 0.502 152 D N 1.679 122.082 120.400 0.006 0.000 2.467 152 D HA 0.294 4.933 4.640 -0.000 0.000 0.220 152 D C 1.228 177.519 176.300 -0.016 0.000 1.103 152 D CA 0.339 54.350 54.000 0.019 0.000 0.886 152 D CB 0.333 41.147 40.800 0.024 0.000 1.025 152 D HN 0.386 nan 8.370 nan 0.000 0.514 153 S N 2.646 118.346 115.700 -0.000 0.000 2.537 153 S HA -0.121 4.349 4.470 -0.000 0.000 0.240 153 S C 1.133 175.727 174.600 -0.009 0.000 0.981 153 S CA 0.413 58.607 58.200 -0.010 0.000 0.948 153 S CB -0.002 63.200 63.200 0.005 0.000 0.759 153 S HN 0.463 nan 8.310 nan 0.000 0.531 154 E N 1.090 121.288 120.200 -0.003 0.000 2.479 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 154 E C -0.128 176.466 176.600 -0.010 0.000 1.049 154 E CA 0.268 56.667 56.400 -0.002 0.000 0.870 154 E CB 0.374 30.078 29.700 0.007 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.177 116.718 114.554 -0.022 0.000 2.907 155 T HA 0.396 4.745 4.350 -0.000 0.000 0.292 155 T C -2.584 172.091 174.700 -0.042 0.000 1.043 155 T CA -1.350 60.733 62.100 -0.029 0.000 1.003 155 T CB 2.668 71.517 68.868 -0.032 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.263 nan 4.420 nan 0.000 0.281 156 P C -0.140 177.129 177.300 -0.051 0.000 1.249 156 P CA -0.462 62.614 63.100 -0.038 0.000 0.810 156 P CB 0.307 31.992 31.700 -0.024 0.000 1.008 157 T N -0.136 114.385 114.554 -0.055 0.000 2.946 157 T HA 0.184 4.534 4.350 -0.000 0.000 0.311 157 T C 0.686 175.375 174.700 -0.019 0.000 1.063 157 T CA -0.334 61.731 62.100 -0.059 0.000 1.139 157 T CB -0.254 68.582 68.868 -0.053 0.000 0.994 157 T HN 0.215 nan 8.240 nan 0.000 0.547 158 I N 2.849 123.422 120.570 0.004 0.000 2.371 158 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 158 I C 0.509 176.698 176.117 0.120 0.000 1.028 158 I CA -0.681 60.643 61.300 0.041 0.000 1.345 158 I CB 0.939 38.953 38.000 0.022 0.000 1.407 158 I HN 0.528 nan 8.210 nan 0.000 0.501 159 Q N 6.870 126.721 119.800 0.085 0.000 2.307 159 Q HA 0.385 4.725 4.340 -0.000 0.000 0.262 159 Q C -0.591 175.480 176.000 0.118 0.000 0.961 159 Q CA -0.364 55.507 55.803 0.113 0.000 0.882 159 Q CB 2.125 30.900 28.738 0.062 0.000 1.264 159 Q HN 0.517 nan 8.270 nan 0.000 0.446 160 K N 0.861 121.383 120.400 0.203 0.000 3.278 160 K HA 0.281 4.601 4.320 -0.000 0.000 0.200 160 K C -0.296 176.430 176.600 0.210 0.000 1.107 160 K CA -0.265 56.127 56.287 0.175 0.000 0.923 160 K CB 1.045 33.640 32.500 0.159 0.000 0.787 160 K HN 0.929 nan 8.250 nan 0.000 0.481 161 G N 1.007 109.887 108.800 0.134 0.000 3.106 161 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.352 161 G C 0.377 175.318 174.900 0.067 0.000 0.563 161 G CA 0.382 45.534 45.100 0.086 0.000 0.945 161 G HN 0.359 nan 8.290 nan 0.000 0.470 162 S N 0.203 115.879 115.700 -0.040 0.000 1.811 162 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 162 S C 0.797 175.199 174.600 -0.330 0.000 0.947 162 S CA 2.094 60.154 58.200 -0.233 0.000 1.485 162 S CB -1.247 61.726 63.200 -0.380 0.000 1.892 162 S HN 1.371 nan 8.310 nan 0.000 0.542 163 Y N 0.974 121.299 120.300 0.042 0.000 2.528 163 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 163 Y C 0.511 176.419 175.900 0.013 0.000 1.093 163 Y CA -0.622 57.466 58.100 -0.020 0.000 1.134 163 Y CB 1.735 40.179 38.460 -0.027 0.000 1.253 163 Y HN -0.004 nan 8.280 nan 0.000 0.478 164 T N 2.874 117.458 114.554 0.050 0.000 2.841 164 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 164 T C -1.301 173.306 174.700 -0.155 0.000 0.991 164 T CA -0.681 61.445 62.100 0.044 0.000 0.966 164 T CB 0.274 69.147 68.868 0.009 0.000 0.962 164 T HN 0.206 nan 8.240 nan 0.000 0.438 165 F N 1.603 121.530 119.950 -0.040 0.000 2.450 165 F HA 0.559 5.086 4.527 -0.000 0.000 0.332 165 F C 0.324 175.976 175.800 -0.248 0.000 1.093 165 F CA -1.157 56.777 58.000 -0.111 0.000 1.003 165 F CB 1.195 40.145 39.000 -0.082 0.000 1.151 165 F HN 0.189 nan 8.300 nan 0.000 0.474 166 V N 4.738 124.471 119.914 -0.302 0.000 2.583 166 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 166 V C -1.988 173.584 176.094 -0.870 0.000 1.051 166 V CA -1.589 60.296 62.300 -0.692 0.000 1.010 166 V CB 0.884 31.981 31.823 -1.209 0.000 0.988 166 V HN 0.488 nan 8.190 nan 0.000 0.478 167 P HA 0.136 nan 4.420 nan 0.000 0.279 167 P C -0.876 176.209 177.300 -0.359 0.000 1.318 167 P CA -0.346 62.539 63.100 -0.357 0.000 0.819 167 P CB 0.221 31.811 31.700 -0.184 0.000 0.927 168 W N 4.063 125.388 121.300 0.042 0.000 2.237 168 W HA 0.457 5.116 4.660 -0.000 0.000 0.335 168 W C 0.132 176.672 176.519 0.035 0.000 1.230 168 W CA -0.781 56.594 57.345 0.049 0.000 1.253 168 W CB 0.768 30.273 29.460 0.074 0.000 1.129 168 W HN 0.202 nan 8.180 nan 0.000 0.590 169 L N 3.593 125.034 121.223 0.364 0.000 2.410 169 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 169 L C -1.003 175.967 176.870 0.168 0.000 0.983 169 L CA -1.081 53.879 54.840 0.201 0.000 0.822 169 L CB 1.343 43.496 42.059 0.156 0.000 1.285 169 L HN 0.361 nan 8.230 nan 0.000 0.409 170 L N 3.344 124.625 121.223 0.098 0.000 2.534 170 L HA 0.190 4.530 4.340 -0.000 0.000 0.271 170 L C 1.214 178.121 176.870 0.062 0.000 1.178 170 L CA 1.035 55.899 54.840 0.040 0.000 0.907 170 L CB 0.980 43.047 42.059 0.013 0.000 1.164 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.186 120.914 115.700 0.046 0.000 2.356 171 S HA 0.189 4.659 4.470 -0.000 0.000 0.219 171 S C 0.056 174.799 174.600 0.237 0.000 1.036 171 S CA 0.730 59.012 58.200 0.137 0.000 0.965 171 S CB -0.057 63.240 63.200 0.162 0.000 0.864 171 S HN 0.688 nan 8.310 nan 0.000 0.471 172 F N -0.231 119.723 119.950 0.008 0.000 2.725 172 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 172 F C -1.399 174.400 175.800 -0.003 0.000 1.121 172 F CA -1.197 56.806 58.000 0.005 0.000 0.978 172 F CB 0.869 39.873 39.000 0.008 0.000 1.274 172 F HN -0.057 nan 8.300 nan 0.000 0.440 173 K N 3.943 124.364 120.400 0.035 0.000 2.463 173 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 173 K C -1.689 175.000 176.600 0.148 0.000 0.942 173 K CA -0.758 55.488 56.287 -0.069 0.000 0.814 173 K CB 1.908 34.376 32.500 -0.053 0.000 1.122 173 K HN 1.016 nan 8.250 nan 0.000 0.425 174 R N 3.087 123.687 120.500 0.166 0.000 2.534 174 R HA 0.509 4.849 4.340 -0.000 0.000 0.301 174 R C -0.355 176.013 176.300 0.112 0.000 0.961 174 R CA 0.465 56.688 56.100 0.204 0.000 0.871 174 R CB 1.521 32.015 30.300 0.323 0.000 1.170 174 R HN 0.954 nan 8.270 nan 0.000 0.446 175 G N 1.431 110.280 108.800 0.082 0.000 2.615 175 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 175 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 175 G C 0.047 174.973 174.900 0.043 0.000 1.339 175 G CA 0.023 45.158 45.100 0.059 0.000 0.884 175 G HN 0.765 nan 8.290 nan 0.000 0.559 176 S N -1.669 114.055 115.700 0.040 0.000 2.733 176 S HA 0.598 5.068 4.470 -0.000 0.000 0.247 176 S C 1.980 176.603 174.600 0.039 0.000 1.043 176 S CA 1.095 59.313 58.200 0.031 0.000 1.066 176 S CB 0.885 64.100 63.200 0.025 0.000 1.045 176 S HN 2.116 nan 8.310 nan 0.000 0.586 177 A N 1.494 124.353 122.820 0.066 0.000 2.016 177 A HA 0.487 4.806 4.320 -0.000 0.000 0.217 177 A C 0.718 178.359 177.584 0.095 0.000 1.162 177 A CA 0.554 52.659 52.037 0.113 0.000 0.662 177 A CB -0.235 18.876 19.000 0.185 0.000 0.812 177 A HN 0.544 nan 8.150 nan 0.000 0.450 178 L N -0.853 120.397 121.223 0.044 0.000 2.354 178 L HA 0.619 4.958 4.340 -0.000 0.000 0.269 178 L C -0.491 176.335 176.870 -0.072 0.000 1.005 178 L CA -0.519 54.295 54.840 -0.043 0.000 0.819 178 L CB 2.171 44.187 42.059 -0.071 0.000 1.311 178 L HN 0.196 nan 8.230 nan 0.000 0.423 179 E N 0.718 120.857 120.200 -0.102 0.000 2.408 179 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 179 E C -1.593 174.941 176.600 -0.109 0.000 0.935 179 E CA -0.768 55.579 56.400 -0.088 0.000 0.775 179 E CB 2.964 32.628 29.700 -0.059 0.000 1.277 179 E HN 0.456 nan 8.360 nan 0.000 0.455 180 E N 2.338 122.486 120.200 -0.086 0.000 2.197 180 E HA 0.230 4.580 4.350 -0.000 0.000 0.281 180 E C -1.261 175.316 176.600 -0.039 0.000 0.995 180 E CA -0.318 56.038 56.400 -0.073 0.000 0.808 180 E CB 1.160 30.829 29.700 -0.051 0.000 1.093 180 E HN 0.286 nan 8.360 nan 0.000 0.394 181 K N 4.376 124.759 120.400 -0.029 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.059 175.540 176.600 -0.002 0.000 0.971 181 K CA -0.276 56.000 56.287 -0.019 0.000 0.858 181 K CB 0.751 33.231 32.500 -0.033 0.000 1.170 181 K HN 0.658 nan 8.250 nan 0.000 0.443 182 E N 3.221 123.424 120.200 0.004 0.000 2.228 182 E HA -0.351 3.998 4.350 -0.000 0.000 0.213 182 E C -0.450 176.170 176.600 0.032 0.000 1.282 182 E CA 0.729 57.132 56.400 0.005 0.000 0.707 182 E CB -1.114 28.574 29.700 -0.020 0.000 1.150 182 E HN 0.902 nan 8.360 nan 0.000 0.362 183 N N -0.676 118.076 118.700 0.087 0.000 2.782 183 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 183 N C -0.728 174.940 175.510 0.264 0.000 1.101 183 N CA 1.776 54.948 53.050 0.204 0.000 0.764 183 N CB -0.171 38.410 38.487 0.157 0.000 1.122 183 N HN 0.353 nan 8.380 nan 0.000 0.561 184 K N 0.088 120.568 120.400 0.132 0.000 2.444 184 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 184 K C -0.261 176.335 176.600 -0.007 0.000 0.993 184 K CA -0.684 55.669 56.287 0.111 0.000 0.847 184 K CB 1.711 34.249 32.500 0.063 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.641 123.168 120.570 -0.070 0.000 2.315 185 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 185 I C -0.754 175.260 176.117 -0.172 0.000 1.006 185 I CA -0.825 60.349 61.300 -0.210 0.000 1.265 185 I CB 0.913 38.663 38.000 -0.417 0.000 1.387 185 I HN 0.256 nan 8.210 nan 0.000 0.475 186 L N 8.602 129.731 121.223 -0.156 0.000 2.282 186 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 186 L C -0.399 176.372 176.870 -0.165 0.000 1.033 186 L CA -0.268 54.489 54.840 -0.138 0.000 0.807 186 L CB 1.518 43.521 42.059 -0.094 0.000 1.209 186 L HN 0.260 nan 8.230 nan 0.000 0.423 187 V N 6.329 126.129 119.914 -0.190 0.000 2.530 187 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 187 V C 0.763 176.801 176.094 -0.094 0.000 1.048 187 V CA -0.394 61.787 62.300 -0.199 0.000 0.997 187 V CB 0.997 32.656 31.823 -0.274 0.000 0.987 187 V HN 0.773 nan 8.190 nan 0.000 0.477 188 K N 2.789 123.170 120.400 -0.031 0.000 2.402 188 K HA 0.373 4.693 4.320 -0.000 0.000 0.204 188 K C 0.005 176.623 176.600 0.030 0.000 1.056 188 K CA 0.105 56.389 56.287 -0.006 0.000 1.069 188 K CB 1.184 33.683 32.500 -0.002 0.000 0.888 188 K HN 0.697 nan 8.250 nan 0.000 0.546 189 E N 0.945 121.194 120.200 0.083 0.000 2.287 189 E HA 0.174 4.524 4.350 -0.000 0.000 0.274 189 E C -1.236 175.456 176.600 0.155 0.000 0.896 189 E CA -0.239 56.221 56.400 0.100 0.000 0.788 189 E CB 1.880 31.640 29.700 0.100 0.000 1.244 189 E HN -0.143 nan 8.360 nan 0.000 0.408 190 T N 1.560 116.163 114.554 0.082 0.000 2.946 190 T HA 0.452 4.802 4.350 -0.000 0.000 0.311 190 T C 0.345 175.086 174.700 0.068 0.000 1.063 190 T CA 0.517 62.663 62.100 0.077 0.000 1.139 190 T CB 0.795 69.672 68.868 0.015 0.000 0.994 190 T HN 0.718 nan 8.240 nan 0.000 0.547 191 G N 1.142 109.987 108.800 0.075 0.000 2.317 191 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 191 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 191 G C -2.250 172.552 174.900 -0.163 0.000 1.287 191 G CA -0.982 44.044 45.100 -0.123 0.000 0.850 191 G HN 0.486 nan 8.290 nan 0.000 0.515 192 Y N -0.153 120.087 120.300 -0.099 0.000 2.326 192 Y HA 0.737 5.286 4.550 -0.000 0.000 0.337 192 Y C -0.125 175.693 175.900 -0.137 0.000 1.023 192 Y CA -0.283 57.831 58.100 0.023 0.000 1.143 192 Y CB 1.344 39.818 38.460 0.023 0.000 1.183 192 Y HN 0.372 nan 8.280 nan 0.000 0.485 193 F N 2.770 122.873 119.950 0.256 0.000 2.579 193 F HA 0.425 4.952 4.527 -0.000 0.000 0.324 193 F C -0.854 175.119 175.800 0.289 0.000 1.058 193 F CA -1.468 56.663 58.000 0.219 0.000 0.944 193 F CB 1.339 40.410 39.000 0.118 0.000 1.245 193 F HN 0.263 nan 8.300 nan 0.000 0.477 194 F N 4.091 124.240 119.950 0.332 0.000 2.332 194 F HA 0.661 5.188 4.527 -0.000 0.000 0.368 194 F C -0.866 175.104 175.800 0.284 0.000 1.110 194 F CA -0.967 57.186 58.000 0.255 0.000 1.087 194 F CB 0.173 39.286 39.000 0.189 0.000 1.235 194 F HN 0.235 nan 8.300 nan 0.000 0.470 195 I N 7.427 127.840 120.570 -0.262 0.000 2.437 195 I HA 0.382 4.552 4.170 -0.000 0.000 0.298 195 I C -1.082 174.753 176.117 -0.470 0.000 0.984 195 I CA -1.064 60.089 61.300 -0.245 0.000 1.214 195 I CB 1.438 39.443 38.000 0.008 0.000 1.365 195 I HN 0.599 nan 8.210 nan 0.000 0.469 196 Y N 2.525 122.604 120.300 -0.368 0.000 2.544 196 Y HA 0.901 5.451 4.550 -0.000 0.000 0.342 196 Y C -0.561 175.269 175.900 -0.116 0.000 1.062 196 Y CA -1.180 56.685 58.100 -0.390 0.000 1.023 196 Y CB 1.763 40.050 38.460 -0.289 0.000 1.308 196 Y HN 0.626 nan 8.280 nan 0.000 0.457 197 G N 1.887 110.562 108.800 -0.208 0.000 2.766 197 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 197 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 197 G C -2.558 172.142 174.900 -0.333 0.000 1.431 197 G CA -0.948 44.041 45.100 -0.184 0.000 1.042 197 G HN 0.890 nan 8.290 nan 0.000 0.542 198 Q N 0.810 120.285 119.800 -0.541 0.000 2.359 198 Q HA 0.736 5.075 4.340 -0.000 0.000 0.274 198 Q C -1.788 173.917 176.000 -0.491 0.000 1.074 198 Q CA -0.725 54.807 55.803 -0.452 0.000 0.810 198 Q CB 2.935 31.367 28.738 -0.511 0.000 1.342 198 Q HN 0.477 nan 8.270 nan 0.000 0.427 199 V N 3.360 123.097 119.914 -0.296 0.000 2.841 199 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 199 V C -1.223 174.652 176.094 -0.364 0.000 1.090 199 V CA -0.904 61.147 62.300 -0.415 0.000 0.930 199 V CB 1.876 33.312 31.823 -0.644 0.000 1.014 199 V HN 0.775 nan 8.190 nan 0.000 0.425 200 L N 4.988 125.991 121.223 -0.368 0.000 2.264 200 L HA 0.571 4.911 4.340 -0.000 0.000 0.287 200 L C -1.063 175.611 176.870 -0.326 0.000 1.039 200 L CA -0.057 54.656 54.840 -0.212 0.000 0.829 200 L CB 0.303 42.313 42.059 -0.082 0.000 1.211 200 L HN 0.540 nan 8.230 nan 0.000 0.427 201 Y N 2.556 122.861 120.300 0.007 0.000 2.313 201 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 201 Y C 1.373 177.272 175.900 -0.003 0.000 1.071 201 Y CA -0.000 58.098 58.100 -0.004 0.000 1.169 201 Y CB 1.437 39.892 38.460 -0.007 0.000 1.192 201 Y HN 0.672 nan 8.280 nan 0.000 0.487 202 T N -2.320 112.306 114.554 0.120 0.000 3.288 202 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 202 T C -0.366 174.377 174.700 0.072 0.000 1.008 202 T CA -0.559 61.584 62.100 0.073 0.000 0.929 202 T CB -0.153 68.735 68.868 0.032 0.000 1.152 202 T HN 0.516 nan 8.240 nan 0.000 0.517 203 D N 1.257 121.719 120.400 0.103 0.000 2.255 203 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 203 D C 0.738 177.065 176.300 0.044 0.000 1.078 203 D CA -0.384 53.658 54.000 0.070 0.000 0.896 203 D CB 2.001 42.852 40.800 0.085 0.000 1.194 203 D HN 0.030 nan 8.370 nan 0.000 0.429 204 K N 0.617 121.038 120.400 0.035 0.000 2.366 204 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 204 K C 0.330 176.952 176.600 0.037 0.000 1.044 204 K CA 0.252 56.558 56.287 0.032 0.000 0.973 204 K CB -0.047 32.471 32.500 0.030 0.000 0.767 204 K HN 0.354 nan 8.250 nan 0.000 0.475 205 T N 1.079 115.653 114.554 0.033 0.000 2.939 205 T HA -0.133 4.217 4.350 -0.000 0.000 0.312 205 T C 0.920 175.652 174.700 0.054 0.000 1.064 205 T CA 0.612 62.748 62.100 0.060 0.000 1.136 205 T CB 0.152 69.033 68.868 0.021 0.000 1.035 205 T HN 0.403 nan 8.240 nan 0.000 0.538 206 Y N 1.383 121.659 120.300 -0.039 0.000 2.298 206 Y HA 0.171 4.721 4.550 -0.000 0.000 0.287 206 Y C 0.636 176.502 175.900 -0.057 0.000 1.164 206 Y CA 0.489 58.564 58.100 -0.040 0.000 1.229 206 Y CB 0.079 38.517 38.460 -0.036 0.000 0.977 206 Y HN 0.609 nan 8.280 nan 0.000 0.538 207 A N 1.414 123.688 122.820 -0.911 0.000 2.465 207 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 207 A C -0.936 176.307 177.584 -0.568 0.000 1.041 207 A CA -0.924 50.619 52.037 -0.823 0.000 0.718 207 A CB 1.038 19.322 19.000 -1.193 0.000 1.266 207 A HN 0.197 nan 8.150 nan 0.000 0.403 208 M N 0.948 120.243 119.600 -0.510 0.000 2.777 208 M HA 0.898 5.378 4.480 -0.000 0.000 0.307 208 M C 0.506 176.322 176.300 -0.806 0.000 1.228 208 M CA -0.092 54.798 55.300 -0.683 0.000 0.871 208 M CB 1.657 33.727 32.600 -0.882 0.000 1.721 208 M HN 1.630 nan 8.290 nan 0.000 0.487 209 G N 0.149 108.368 108.800 -0.969 0.000 2.337 209 G HA2 0.448 4.407 3.960 -0.000 0.000 0.298 209 G HA3 0.448 4.407 3.960 -0.000 0.000 0.298 209 G C -2.004 172.837 174.900 -0.100 0.000 1.335 209 G CA -0.796 43.987 45.100 -0.528 0.000 0.875 209 G HN 1.090 nan 8.290 nan 0.000 0.579 210 H N -2.085 116.991 119.070 0.010 0.000 2.960 210 H HA 0.838 5.393 4.556 -0.000 0.000 0.338 210 H C -0.930 174.378 175.328 -0.033 0.000 1.261 210 H CA -1.304 54.749 56.048 0.009 0.000 1.136 210 H CB 1.563 31.349 29.762 0.039 0.000 1.875 210 H HN 0.554 nan 8.280 nan 0.000 0.550 211 L N 1.441 122.702 121.223 0.065 0.000 2.362 211 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 211 L C -0.719 176.154 176.870 0.005 0.000 0.998 211 L CA -0.834 54.011 54.840 0.009 0.000 0.820 211 L CB 2.066 44.112 42.059 -0.023 0.000 1.270 211 L HN 0.528 nan 8.230 nan 0.000 0.415 212 I N 3.322 123.919 120.570 0.046 0.000 2.287 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 212 I C -0.125 176.001 176.117 0.016 0.000 1.069 212 I CA -0.134 61.191 61.300 0.042 0.000 1.237 212 I CB 0.917 39.048 38.000 0.219 0.000 1.418 212 I HN 0.657 nan 8.210 nan 0.000 0.481 213 Q N 5.915 125.707 119.800 -0.013 0.000 2.248 213 Q HA 0.598 4.937 4.340 -0.000 0.000 0.263 213 Q C -0.407 175.586 176.000 -0.012 0.000 1.007 213 Q CA -0.969 54.815 55.803 -0.032 0.000 0.877 213 Q CB 2.706 31.414 28.738 -0.049 0.000 1.315 213 Q HN 0.475 nan 8.270 nan 0.000 0.454 214 R N 1.080 121.555 120.500 -0.041 0.000 2.480 214 R HA 0.314 4.654 4.340 -0.000 0.000 0.306 214 R C -1.195 175.079 176.300 -0.043 0.000 0.958 214 R CA -0.567 55.507 56.100 -0.044 0.000 0.861 214 R CB 0.934 31.196 30.300 -0.063 0.000 1.171 214 R HN 0.488 nan 8.270 nan 0.000 0.445 215 K N 4.393 124.766 120.400 -0.044 0.000 2.300 215 K HA 0.202 4.521 4.320 -0.000 0.000 0.264 215 K C -0.617 175.949 176.600 -0.055 0.000 1.083 215 K CA -0.480 55.781 56.287 -0.044 0.000 0.958 215 K CB 1.417 33.893 32.500 -0.041 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.205 121.578 120.400 -0.045 0.000 2.489 216 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 216 K C 1.022 177.586 176.600 -0.060 0.000 1.000 216 K CA -0.194 56.066 56.287 -0.046 0.000 1.012 216 K CB 1.022 33.517 32.500 -0.007 0.000 0.903 216 K HN 0.252 nan 8.250 nan 0.000 0.485 217 V N 3.688 123.538 119.914 -0.107 0.000 2.878 217 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 217 V C 0.105 176.191 176.094 -0.013 0.000 1.075 217 V CA 0.954 63.186 62.300 -0.115 0.000 1.096 217 V CB -0.179 31.508 31.823 -0.226 0.000 0.724 217 V HN 0.655 nan 8.190 nan 0.000 0.467 218 H N -0.481 118.535 119.070 -0.090 0.000 2.504 218 H HA 0.616 5.172 4.556 -0.000 0.000 0.322 218 H C -0.988 174.208 175.328 -0.220 0.000 1.055 218 H CA -0.763 55.178 56.048 -0.178 0.000 1.231 218 H CB 1.675 31.395 29.762 -0.069 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.984 124.721 119.914 -0.294 0.000 2.638 219 V HA 0.298 4.417 4.120 -0.000 0.000 0.306 219 V C -0.827 174.972 176.094 -0.492 0.000 1.052 219 V CA -0.810 61.346 62.300 -0.239 0.000 0.885 219 V CB 1.370 33.125 31.823 -0.113 0.000 0.999 219 V HN 0.547 nan 8.190 nan 0.000 0.424 220 F N 1.990 121.946 119.950 0.011 0.000 2.508 220 F HA 0.778 5.304 4.527 -0.000 0.000 0.325 220 F C 1.198 176.998 175.800 0.000 0.000 1.090 220 F CA 0.425 58.424 58.000 -0.002 0.000 0.945 220 F CB 1.811 40.808 39.000 -0.005 0.000 1.156 220 F HN 0.834 nan 8.300 nan 0.000 0.463 221 G N 2.351 111.251 108.800 0.167 0.000 2.684 221 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.332 221 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.332 221 G C 0.596 175.535 174.900 0.064 0.000 1.306 221 G CA 0.808 45.966 45.100 0.097 0.000 1.002 221 G HN 0.888 nan 8.290 nan 0.000 0.545 222 D N 1.654 122.088 120.400 0.058 0.000 2.352 222 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 222 D C 0.735 177.062 176.300 0.044 0.000 1.148 222 D CA 0.517 54.541 54.000 0.040 0.000 0.844 222 D CB -0.307 40.511 40.800 0.031 0.000 0.933 222 D HN 0.677 nan 8.370 nan 0.000 0.507 223 E N 0.162 120.400 120.200 0.064 0.000 2.418 223 E HA 0.180 4.530 4.350 -0.000 0.000 0.261 223 E C -0.105 176.517 176.600 0.037 0.000 1.070 223 E CA -0.205 56.233 56.400 0.064 0.000 0.931 223 E CB 1.064 30.827 29.700 0.106 0.000 0.954 223 E HN 0.261 nan 8.360 nan 0.000 0.439 224 L N 1.980 123.221 121.223 0.030 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.450 178.327 176.870 0.010 0.000 1.049 224 L CA -0.197 54.653 54.840 0.016 0.000 0.804 224 L CB 1.442 43.508 42.059 0.013 0.000 1.195 224 L HN 0.615 nan 8.230 nan 0.000 0.428 225 S N 2.749 118.449 115.700 0.000 0.000 2.453 225 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 225 S C 0.335 174.926 174.600 -0.015 0.000 1.005 225 S CA 0.198 58.393 58.200 -0.009 0.000 0.949 225 S CB -0.074 63.116 63.200 -0.018 0.000 0.774 225 S HN 0.396 nan 8.310 nan 0.000 0.510 226 L N 2.233 123.448 121.223 -0.013 0.000 2.298 226 L HA 0.629 4.968 4.340 -0.000 0.000 0.284 226 L C -1.132 175.724 176.870 -0.024 0.000 1.013 226 L CA -0.542 54.285 54.840 -0.022 0.000 0.824 226 L CB 1.751 43.797 42.059 -0.023 0.000 1.221 226 L HN 0.020 nan 8.230 nan 0.000 0.418 227 V N 3.406 123.297 119.914 -0.037 0.000 2.555 227 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 227 V C -0.016 176.033 176.094 -0.075 0.000 1.038 227 V CA -0.614 61.656 62.300 -0.050 0.000 0.887 227 V CB 2.120 33.911 31.823 -0.054 0.000 0.991 227 V HN 0.758 nan 8.190 nan 0.000 0.434 228 T N 6.187 120.693 114.554 -0.081 0.000 2.727 228 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 228 T C 1.200 175.786 174.700 -0.191 0.000 0.942 228 T CA -0.184 61.856 62.100 -0.101 0.000 0.997 228 T CB 0.724 69.554 68.868 -0.063 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.328 123.371 121.223 -0.300 0.000 2.049 229 L HA 0.254 4.594 4.340 -0.000 0.000 0.203 229 L C -0.114 176.158 176.870 -0.997 0.000 1.074 229 L CA 1.172 55.576 54.840 -0.727 0.000 0.749 229 L CB 0.017 41.534 42.059 -0.903 0.000 0.907 229 L HN 0.529 nan 8.230 nan 0.000 0.439 230 F N -1.044 118.898 119.950 -0.015 0.000 2.601 230 F HA 0.506 5.033 4.527 -0.000 0.000 0.309 230 F C -0.248 175.518 175.800 -0.056 0.000 1.089 230 F CA -1.032 56.952 58.000 -0.027 0.000 0.940 230 F CB 1.464 40.446 39.000 -0.030 0.000 1.273 230 F HN -0.142 nan 8.300 nan 0.000 0.450 231 R N 0.850 121.409 120.500 0.100 0.000 2.574 231 R HA 0.811 5.151 4.340 -0.000 0.000 0.288 231 R C -1.988 174.245 176.300 -0.112 0.000 1.004 231 R CA -0.521 55.554 56.100 -0.042 0.000 0.895 231 R CB 1.425 31.693 30.300 -0.053 0.000 1.191 231 R HN 0.799 nan 8.270 nan 0.000 0.444 232 c N 4.603 123.016 118.600 -0.311 0.000 2.358 232 c HA 0.791 5.361 4.570 -0.000 0.000 0.342 232 c C -0.128 173.782 174.090 -0.301 0.000 1.234 232 c CA -0.514 55.625 56.329 -0.317 0.000 1.969 232 c CB 0.381 42.575 42.510 -0.527 0.000 2.346 232 c HN 0.911 nan 8.230 nan 0.000 0.525 233 I N 4.991 125.444 120.570 -0.195 0.000 2.680 233 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 233 I C -1.733 174.281 176.117 -0.173 0.000 1.244 233 I CA -0.139 61.029 61.300 -0.220 0.000 1.042 233 I CB 1.744 39.629 38.000 -0.192 0.000 1.277 233 I HN 0.577 nan 8.210 nan 0.000 0.423 234 Q N 5.605 125.269 119.800 -0.227 0.000 2.347 234 Q HA 0.441 4.781 4.340 -0.000 0.000 0.271 234 Q C -1.268 174.614 176.000 -0.197 0.000 1.064 234 Q CA -0.873 54.834 55.803 -0.159 0.000 0.800 234 Q CB 2.657 31.341 28.738 -0.090 0.000 1.304 234 Q HN 0.607 nan 8.270 nan 0.000 0.438 235 N N 2.298 120.918 118.700 -0.134 0.000 2.520 235 N HA 0.277 5.017 4.740 -0.000 0.000 0.273 235 N C -0.316 175.145 175.510 -0.082 0.000 1.155 235 N CA 0.208 53.183 53.050 -0.126 0.000 0.967 235 N CB 0.708 39.162 38.487 -0.056 0.000 1.092 235 N HN 0.389 nan 8.380 nan 0.000 0.457 236 M N 2.430 121.982 119.600 -0.079 0.000 2.578 236 M HA 0.506 4.986 4.480 -0.000 0.000 0.321 236 M C -1.951 174.352 176.300 0.005 0.000 1.182 236 M CA -1.980 53.302 55.300 -0.030 0.000 0.965 236 M CB 1.017 33.594 32.600 -0.037 0.000 1.694 236 M HN 0.302 nan 8.290 nan 0.000 0.461 237 P HA 0.373 nan 4.420 nan 0.000 0.297 237 P C -0.428 176.888 177.300 0.027 0.000 1.307 237 P CA -0.250 62.864 63.100 0.023 0.000 0.773 237 P CB 1.340 33.052 31.700 0.021 0.000 1.265 238 E N -1.213 119.003 120.200 0.026 0.000 2.472 238 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 238 E C -0.168 176.445 176.600 0.021 0.000 1.033 238 E CA 0.416 56.831 56.400 0.025 0.000 0.886 238 E CB 0.251 29.965 29.700 0.022 0.000 0.944 238 E HN 0.515 nan 8.360 nan 0.000 0.492 239 T N -1.142 113.425 114.554 0.021 0.000 2.881 239 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 239 T C 0.061 174.773 174.700 0.021 0.000 0.990 239 T CA -0.827 61.284 62.100 0.019 0.000 0.976 239 T CB 1.142 70.019 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.631 121.866 121.223 0.021 0.000 3.573 240 L HA -0.094 4.246 4.340 -0.000 0.000 0.578 240 L C -2.440 174.447 176.870 0.028 0.000 1.299 240 L CA -0.600 54.254 54.840 0.023 0.000 0.914 240 L CB -1.480 40.592 42.059 0.021 0.000 1.563 240 L HN 0.520 nan 8.230 nan 0.000 0.860 241 P HA 0.225 nan 4.420 nan 0.000 0.271 241 P C -0.435 176.895 177.300 0.050 0.000 1.233 241 P CA 0.163 63.288 63.100 0.041 0.000 0.764 241 P CB 0.583 32.310 31.700 0.045 0.000 0.825 242 N N 2.279 121.012 118.700 0.054 0.000 2.751 242 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 242 N C -1.323 174.230 175.510 0.072 0.000 1.403 242 N CA -0.472 52.614 53.050 0.059 0.000 0.747 242 N CB 0.245 38.758 38.487 0.044 0.000 1.326 242 N HN 0.186 nan 8.380 nan 0.000 0.532 243 N N 0.513 119.276 118.700 0.106 0.000 2.354 243 N HA 0.353 5.093 4.740 -0.000 0.000 0.287 243 N C -0.624 174.994 175.510 0.179 0.000 1.016 243 N CA -0.362 52.761 53.050 0.121 0.000 0.871 243 N CB 1.686 40.236 38.487 0.104 0.000 1.299 243 N HN 0.416 nan 8.380 nan 0.000 0.482 244 S N 0.339 116.124 115.700 0.141 0.000 2.672 244 S HA 0.585 5.055 4.470 -0.000 0.000 0.276 244 S C -0.177 174.547 174.600 0.207 0.000 1.207 244 S CA -0.563 57.724 58.200 0.145 0.000 1.002 244 S CB 1.422 64.687 63.200 0.109 0.000 0.998 244 S HN 0.551 nan 8.310 nan 0.000 0.542 245 c N 2.419 121.170 118.600 0.252 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.436 172.852 174.090 0.329 0.000 1.121 245 c CA -0.582 55.921 56.329 0.291 0.000 1.306 245 c CB -0.107 42.631 42.510 0.381 0.000 1.897 245 c HN 0.911 nan 8.230 nan 0.000 0.446 246 Y N 3.720 124.097 120.300 0.129 0.000 2.429 246 Y HA 0.773 5.323 4.550 -0.000 0.000 0.342 246 Y C -0.156 175.802 175.900 0.097 0.000 1.004 246 Y CA -0.081 58.093 58.100 0.123 0.000 1.075 246 Y CB 1.751 40.282 38.460 0.119 0.000 1.214 246 Y HN 0.623 nan 8.280 nan 0.000 0.455 247 S N 3.564 119.095 115.700 -0.283 0.000 2.543 247 S HA 0.894 5.363 4.470 -0.000 0.000 0.273 247 S C -1.852 172.444 174.600 -0.508 0.000 1.152 247 S CA 0.009 58.099 58.200 -0.184 0.000 0.910 247 S CB 0.724 63.880 63.200 -0.073 0.000 1.105 247 S HN 1.272 nan 8.310 nan 0.000 0.465 248 A N 2.296 124.852 122.820 -0.440 0.000 2.594 248 A HA 0.986 5.306 4.320 -0.000 0.000 0.295 248 A C -0.115 176.945 177.584 -0.874 0.000 1.071 248 A CA -0.134 51.478 52.037 -0.707 0.000 0.685 248 A CB 1.241 19.972 19.000 -0.450 0.000 1.285 248 A HN 1.564 nan 8.150 nan 0.000 0.405 249 G N -0.360 107.642 108.800 -1.330 0.000 2.606 249 G HA2 0.589 4.549 3.960 -0.000 0.000 0.300 249 G HA3 0.589 4.549 3.960 -0.000 0.000 0.300 249 G C -1.495 173.354 174.900 -0.084 0.000 1.360 249 G CA -0.603 44.065 45.100 -0.720 0.000 0.783 249 G HN 0.765 nan 8.290 nan 0.000 0.484 250 I N 0.663 121.442 120.570 0.349 0.000 2.437 250 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 250 I C 0.374 176.770 176.117 0.465 0.000 0.984 250 I CA -0.662 60.889 61.300 0.418 0.000 1.214 250 I CB 1.842 40.048 38.000 0.344 0.000 1.365 250 I HN 0.721 nan 8.210 nan 0.000 0.469 251 A N 4.841 127.920 122.820 0.432 0.000 2.572 251 A HA 0.684 5.004 4.320 -0.000 0.000 0.295 251 A C -1.155 176.642 177.584 0.356 0.000 1.072 251 A CA -0.766 51.468 52.037 0.329 0.000 0.691 251 A CB 1.832 20.956 19.000 0.206 0.000 1.291 251 A HN 0.603 nan 8.150 nan 0.000 0.404 252 K N 1.407 121.953 120.400 0.244 0.000 2.248 252 K HA 0.679 4.999 4.320 -0.000 0.000 0.281 252 K C -1.414 175.213 176.600 0.044 0.000 1.054 252 K CA 0.074 56.397 56.287 0.061 0.000 0.903 252 K CB 0.206 32.665 32.500 -0.067 0.000 1.077 252 K HN 0.555 nan 8.250 nan 0.000 0.474 253 L N 2.888 124.161 121.223 0.084 0.000 2.346 253 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 253 L C -0.309 176.559 176.870 -0.003 0.000 1.007 253 L CA -1.193 53.641 54.840 -0.009 0.000 0.818 253 L CB 1.998 43.939 42.059 -0.198 0.000 1.284 253 L HN 0.652 nan 8.230 nan 0.000 0.424 254 E N 1.282 121.442 120.200 -0.066 0.000 2.214 254 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 254 E C -0.619 175.914 176.600 -0.112 0.000 0.977 254 E CA -0.556 55.796 56.400 -0.080 0.000 0.827 254 E CB 1.371 30.995 29.700 -0.126 0.000 1.130 254 E HN 0.448 nan 8.360 nan 0.000 0.394 255 E N 2.244 122.395 120.200 -0.083 0.000 2.491 255 E HA 0.087 4.437 4.350 -0.000 0.000 0.250 255 E C 0.234 176.750 176.600 -0.139 0.000 1.061 255 E CA 1.109 57.462 56.400 -0.079 0.000 0.942 255 E CB -0.328 29.350 29.700 -0.037 0.000 0.957 255 E HN 0.782 nan 8.360 nan 0.000 0.480 256 G N 4.292 113.013 108.800 -0.130 0.000 2.284 256 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.201 256 G C -0.128 174.687 174.900 -0.141 0.000 0.998 256 G CA -0.098 44.921 45.100 -0.136 0.000 0.651 256 G HN 0.606 nan 8.290 nan 0.000 0.489 257 D N 1.398 121.703 120.400 -0.158 0.000 2.357 257 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 257 D C 0.480 176.699 176.300 -0.135 0.000 1.153 257 D CA 0.475 54.390 54.000 -0.142 0.000 0.918 257 D CB 0.801 41.512 40.800 -0.148 0.000 1.181 257 D HN 0.538 nan 8.370 nan 0.000 0.435 258 E N 0.232 120.368 120.200 -0.106 0.000 2.266 258 E HA 0.468 4.817 4.350 -0.000 0.000 0.268 258 E C -0.647 175.917 176.600 -0.061 0.000 0.879 258 E CA -0.687 55.660 56.400 -0.089 0.000 0.762 258 E CB 2.070 31.735 29.700 -0.057 0.000 1.199 258 E HN 0.182 nan 8.360 nan 0.000 0.422 259 L N 2.811 124.005 121.223 -0.048 0.000 2.317 259 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 259 L C -0.301 176.690 176.870 0.202 0.000 1.024 259 L CA -0.624 54.247 54.840 0.052 0.000 0.810 259 L CB 1.350 43.410 42.059 0.002 0.000 1.240 259 L HN 0.555 nan 8.230 nan 0.000 0.427 260 Q N 3.224 123.151 119.800 0.212 0.000 2.379 260 Q HA 0.624 4.964 4.340 -0.000 0.000 0.278 260 Q C -1.566 174.395 176.000 -0.065 0.000 1.068 260 Q CA -0.870 55.049 55.803 0.193 0.000 0.816 260 Q CB 2.993 31.851 28.738 0.200 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.945 123.003 121.223 -0.276 0.000 2.280 261 L HA 0.874 5.214 4.340 -0.000 0.000 0.287 261 L C -1.344 175.381 176.870 -0.243 0.000 1.023 261 L CA -0.515 54.058 54.840 -0.445 0.000 0.819 261 L CB 1.217 42.755 42.059 -0.868 0.000 1.212 261 L HN 0.923 nan 8.230 nan 0.000 0.420 262 A N 6.370 129.007 122.820 -0.305 0.000 2.355 262 A HA 0.697 5.016 4.320 -0.000 0.000 0.317 262 A C -0.774 176.660 177.584 -0.250 0.000 1.094 262 A CA -0.577 51.108 52.037 -0.587 0.000 0.764 262 A CB 1.061 19.593 19.000 -0.780 0.000 1.230 262 A HN 0.714 nan 8.150 nan 0.000 0.448 263 I N 4.089 124.518 120.570 -0.236 0.000 2.306 263 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 263 I C -1.911 174.240 176.117 0.056 0.000 1.036 263 I CA -1.938 59.363 61.300 0.002 0.000 1.221 263 I CB 1.859 39.890 38.000 0.052 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.129 nan 4.420 nan 0.000 0.231 264 P C -0.610 176.607 177.300 -0.139 0.000 1.756 264 P CA 0.096 63.172 63.100 -0.039 0.000 0.990 264 P CB -0.084 31.620 31.700 0.007 0.000 1.973 265 R N 0.800 121.241 120.500 -0.098 0.000 2.561 265 R HA 0.280 4.620 4.340 -0.000 0.000 0.266 265 R C -0.428 175.845 176.300 -0.045 0.000 1.091 265 R CA -0.743 55.312 56.100 -0.073 0.000 0.927 265 R CB 1.774 32.050 30.300 -0.040 0.000 1.240 265 R HN 0.243 nan 8.270 nan 0.000 0.449 266 E N 2.140 122.314 120.200 -0.043 0.000 2.344 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.270 266 E C -0.015 176.587 176.600 0.003 0.000 1.021 266 E CA -0.066 56.325 56.400 -0.015 0.000 0.887 266 E CB 0.435 30.124 29.700 -0.018 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.533 120.243 118.700 0.016 0.000 2.688 267 N HA -0.220 4.520 4.740 -0.000 0.000 0.258 267 N C -1.137 174.383 175.510 0.015 0.000 1.016 267 N CA 0.545 53.604 53.050 0.015 0.000 0.747 267 N CB -0.579 37.914 38.487 0.011 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.301 124.133 122.820 0.021 0.000 2.498 268 A HA 0.118 4.438 4.320 -0.000 0.000 0.239 268 A C 0.682 178.285 177.584 0.031 0.000 1.068 268 A CA 0.262 52.323 52.037 0.041 0.000 0.766 268 A CB 0.381 19.423 19.000 0.070 0.000 1.003 268 A HN 0.338 nan 8.150 nan 0.000 0.497 269 Q N 1.639 121.471 119.800 0.053 0.000 2.456 269 Q HA 0.420 4.760 4.340 -0.000 0.000 0.234 269 Q C -0.184 175.832 176.000 0.027 0.000 1.061 269 Q CA 0.182 56.005 55.803 0.032 0.000 0.896 269 Q CB 0.389 29.150 28.738 0.038 0.000 1.233 269 Q HN 0.721 nan 8.270 nan 0.000 0.506 270 I N -2.372 118.173 120.570 -0.042 0.000 3.170 270 I HA 0.686 4.855 4.170 -0.000 0.000 0.312 270 I C -0.092 175.959 176.117 -0.110 0.000 1.085 270 I CA -1.149 60.073 61.300 -0.130 0.000 0.999 270 I CB 2.127 39.973 38.000 -0.256 0.000 1.233 270 I HN 0.117 nan 8.210 nan 0.000 0.467 271 S N 1.434 117.055 115.700 -0.131 0.000 2.525 271 S HA 0.566 5.036 4.470 -0.000 0.000 0.290 271 S C 0.037 174.583 174.600 -0.090 0.000 1.152 271 S CA -0.782 57.370 58.200 -0.080 0.000 1.072 271 S CB 0.867 64.038 63.200 -0.050 0.000 1.027 271 S HN 0.622 nan 8.310 nan 0.000 0.500 272 L N 3.258 124.445 121.223 -0.060 0.000 2.928 272 L HA 0.354 4.694 4.340 -0.000 0.000 0.246 272 L C -0.351 176.521 176.870 0.003 0.000 1.239 272 L CA -0.253 54.553 54.840 -0.057 0.000 1.035 272 L CB 0.005 42.022 42.059 -0.071 0.000 1.360 272 L HN 0.526 nan 8.230 nan 0.000 0.529 273 D N 0.686 121.102 120.400 0.027 0.000 2.308 273 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 273 D C 1.243 177.617 176.300 0.124 0.000 1.127 273 D CA 0.101 54.140 54.000 0.065 0.000 0.876 273 D CB 2.274 43.110 40.800 0.060 0.000 1.176 273 D HN 0.169 nan 8.370 nan 0.000 0.446 274 G N 1.735 110.621 108.800 0.143 0.000 2.586 274 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 274 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 274 G C 0.822 175.878 174.900 0.260 0.000 1.128 274 G CA 0.291 45.519 45.100 0.214 0.000 0.774 274 G HN 0.499 nan 8.290 nan 0.000 0.543 275 D N -0.769 119.760 120.400 0.214 0.000 2.369 275 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 275 D C 1.425 177.932 176.300 0.345 0.000 1.077 275 D CA -0.094 54.036 54.000 0.217 0.000 0.842 275 D CB 0.418 41.292 40.800 0.124 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.622 119.498 119.914 0.343 0.000 3.408 276 V HA 0.184 4.304 4.120 -0.000 0.000 0.263 276 V C -0.231 175.930 176.094 0.111 0.000 1.503 276 V CA 0.761 63.212 62.300 0.253 0.000 1.046 276 V CB 0.985 32.882 31.823 0.123 0.000 0.851 276 V HN 0.128 nan 8.190 nan 0.000 0.435 277 T N 3.051 117.703 114.554 0.163 0.000 2.963 277 T HA 0.604 4.954 4.350 -0.000 0.000 0.328 277 T C -0.961 173.934 174.700 0.325 0.000 1.048 277 T CA -0.180 61.935 62.100 0.025 0.000 1.033 277 T CB 0.420 69.265 68.868 -0.039 0.000 1.010 277 T HN 0.330 nan 8.240 nan 0.000 0.469 278 F N 1.070 121.193 119.950 0.288 0.000 2.664 278 F HA 0.935 5.462 4.527 -0.000 0.000 0.317 278 F C -1.723 174.084 175.800 0.011 0.000 1.108 278 F CA -2.057 56.081 58.000 0.229 0.000 0.957 278 F CB 1.399 40.518 39.000 0.198 0.000 1.365 278 F HN 0.317 nan 8.300 nan 0.000 0.475 279 F N 0.647 120.387 119.950 -0.350 0.000 2.605 279 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 279 F C -0.779 174.599 175.800 -0.703 0.000 1.159 279 F CA -1.101 56.487 58.000 -0.687 0.000 0.999 279 F CB 1.801 40.065 39.000 -1.228 0.000 1.258 279 F HN 1.002 nan 8.300 nan 0.000 0.464 280 G N 2.414 110.483 108.800 -1.219 0.000 2.660 280 G HA2 0.839 4.799 3.960 -0.000 0.000 0.290 280 G HA3 0.839 4.799 3.960 -0.000 0.000 0.290 280 G C -2.395 171.817 174.900 -1.148 0.000 1.432 280 G CA -0.367 43.989 45.100 -1.239 0.000 0.807 280 G HN 1.172 nan 8.290 nan 0.000 0.485 281 A N -0.516 121.990 122.820 -0.522 0.000 2.475 281 A HA 0.835 5.155 4.320 -0.000 0.000 0.301 281 A C -1.703 175.991 177.584 0.183 0.000 1.059 281 A CA -0.622 51.333 52.037 -0.136 0.000 0.710 281 A CB 2.086 20.947 19.000 -0.233 0.000 1.288 281 A HN 1.773 nan 8.150 nan 0.000 0.408 282 L N 0.967 122.427 121.223 0.395 0.000 2.385 282 L HA 0.637 4.976 4.340 -0.000 0.000 0.273 282 L C -0.296 176.770 176.870 0.326 0.000 0.990 282 L CA -0.363 54.699 54.840 0.370 0.000 0.821 282 L CB 1.745 44.052 42.059 0.413 0.000 1.279 282 L HN 0.701 nan 8.230 nan 0.000 0.412 283 K N 5.250 125.727 120.400 0.129 0.000 2.258 283 K HA 0.493 4.812 4.320 -0.000 0.000 0.284 283 K C -0.988 175.512 176.600 -0.167 0.000 1.051 283 K CA -0.470 55.627 56.287 -0.315 0.000 0.923 283 K CB 0.551 32.771 32.500 -0.467 0.000 1.046 283 K HN 0.752 nan 8.250 nan 0.000 0.474 284 L N 5.166 126.292 121.223 -0.162 0.000 2.436 284 L HA 0.225 4.564 4.340 -0.000 0.000 0.265 284 L C 0.625 177.455 176.870 -0.068 0.000 1.168 284 L CA -0.669 54.140 54.840 -0.051 0.000 0.815 284 L CB 0.469 42.540 42.059 0.020 0.000 1.109 284 L HN 0.595 nan 8.230 nan 0.000 0.462 285 L N 0.000 121.201 121.223 -0.037 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502