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_f 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 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.550 118.107 114.554 0.005 0.000 2.893 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.291 143 T C -0.693 174.014 174.700 0.011 0.000 1.028 143 T CA -0.527 61.580 62.100 0.011 0.000 0.995 143 T CB 2.396 71.276 68.868 0.019 0.000 1.051 143 T HN 0.685 nan 8.240 nan 0.000 0.470 144 Q N 2.396 122.207 119.800 0.020 0.000 2.390 144 Q HA 0.230 4.570 4.340 -0.000 0.000 0.249 144 Q C -0.689 175.346 176.000 0.057 0.000 0.996 144 Q CA -0.674 55.143 55.803 0.023 0.000 0.899 144 Q CB 0.617 29.371 28.738 0.027 0.000 1.216 144 Q HN 0.513 nan 8.270 nan 0.000 0.465 145 D N 1.721 122.152 120.400 0.051 0.000 2.357 145 D HA 0.256 4.896 4.640 -0.000 0.000 0.242 145 D C -0.116 176.257 176.300 0.122 0.000 1.153 145 D CA 0.027 54.079 54.000 0.085 0.000 0.918 145 D CB 0.818 41.664 40.800 0.076 0.000 1.181 145 D HN 0.610 nan 8.370 nan 0.000 0.435 146 C N -0.087 119.289 119.300 0.126 0.000 3.289 146 C HA 0.754 5.214 4.460 -0.000 0.000 0.354 146 C C -1.244 173.680 174.990 -0.110 0.000 1.201 146 C CA -1.167 57.912 59.018 0.101 0.000 1.199 146 C CB 0.042 27.912 27.740 0.218 0.000 1.511 146 C HN 0.682 nan 8.230 nan 0.000 0.506 147 L N 1.426 122.485 121.223 -0.272 0.000 2.422 147 L HA 0.793 5.133 4.340 -0.000 0.000 0.264 147 L C -0.941 175.554 176.870 -0.625 0.000 0.984 147 L CA -0.063 54.448 54.840 -0.549 0.000 0.819 147 L CB 1.993 43.835 42.059 -0.363 0.000 1.330 147 L HN 1.035 nan 8.230 nan 0.000 0.410 148 Q N 3.827 123.148 119.800 -0.799 0.000 2.372 148 Q HA 0.698 5.037 4.340 -0.000 0.000 0.273 148 Q C -2.084 173.724 176.000 -0.321 0.000 1.078 148 Q CA -0.711 54.808 55.803 -0.473 0.000 0.806 148 Q CB 2.374 30.981 28.738 -0.219 0.000 1.332 148 Q HN 0.723 nan 8.270 nan 0.000 0.435 149 L N 4.426 125.481 121.223 -0.279 0.000 2.354 149 L HA 0.702 5.042 4.340 -0.000 0.000 0.269 149 L C -0.445 176.481 176.870 0.093 0.000 1.005 149 L CA -1.062 53.692 54.840 -0.143 0.000 0.819 149 L CB 1.984 43.809 42.059 -0.390 0.000 1.311 149 L HN 0.669 nan 8.230 nan 0.000 0.423 150 I N -0.871 119.905 120.570 0.343 0.000 2.828 150 I HA 0.812 4.982 4.170 -0.000 0.000 0.302 150 I C 0.024 176.486 176.117 0.576 0.000 1.101 150 I CA -1.022 60.572 61.300 0.490 0.000 1.031 150 I CB 2.066 40.253 38.000 0.311 0.000 1.231 150 I HN 0.621 nan 8.210 nan 0.000 0.427 151 A N 2.534 125.627 122.820 0.454 0.000 2.540 151 A HA 0.091 4.411 4.320 -0.000 0.000 0.239 151 A C -0.257 177.373 177.584 0.078 0.000 1.061 151 A CA 0.309 52.406 52.037 0.100 0.000 0.758 151 A CB -0.170 18.814 19.000 -0.026 0.000 0.991 151 A HN 0.805 nan 8.150 nan 0.000 0.502 152 D N 1.804 122.204 120.400 -0.001 0.000 2.467 152 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 152 D C 1.237 177.525 176.300 -0.019 0.000 1.103 152 D CA 0.345 54.355 54.000 0.016 0.000 0.886 152 D CB 0.349 41.160 40.800 0.019 0.000 1.025 152 D HN 0.388 nan 8.370 nan 0.000 0.514 153 S N 2.681 118.380 115.700 -0.002 0.000 2.537 153 S HA -0.120 4.350 4.470 -0.000 0.000 0.240 153 S C 1.123 175.717 174.600 -0.010 0.000 0.981 153 S CA 0.406 58.599 58.200 -0.011 0.000 0.948 153 S CB -0.008 63.195 63.200 0.004 0.000 0.759 153 S HN 0.468 nan 8.310 nan 0.000 0.531 154 E N 1.073 121.270 120.200 -0.005 0.000 2.479 154 E HA 0.187 4.536 4.350 -0.000 0.000 0.193 154 E C -0.133 176.461 176.600 -0.011 0.000 1.049 154 E CA 0.264 56.662 56.400 -0.003 0.000 0.870 154 E CB 0.398 30.101 29.700 0.006 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.163 116.703 114.554 -0.023 0.000 2.907 155 T HA 0.398 4.748 4.350 -0.000 0.000 0.292 155 T C -2.590 172.084 174.700 -0.043 0.000 1.043 155 T CA -1.349 60.733 62.100 -0.030 0.000 1.003 155 T CB 2.680 71.527 68.868 -0.035 0.000 1.084 155 T HN -0.066 nan 8.240 nan 0.000 0.483 156 P HA 0.266 nan 4.420 nan 0.000 0.281 156 P C -0.159 177.110 177.300 -0.051 0.000 1.249 156 P CA -0.467 62.609 63.100 -0.039 0.000 0.810 156 P CB 0.307 31.992 31.700 -0.025 0.000 1.008 157 T N -0.133 114.388 114.554 -0.055 0.000 2.946 157 T HA 0.174 4.523 4.350 -0.000 0.000 0.312 157 T C 0.694 175.382 174.700 -0.019 0.000 1.066 157 T CA -0.320 61.745 62.100 -0.058 0.000 1.138 157 T CB -0.291 68.546 68.868 -0.051 0.000 1.014 157 T HN 0.212 nan 8.240 nan 0.000 0.544 158 I N 2.914 123.486 120.570 0.004 0.000 2.371 158 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 158 I C 0.541 176.728 176.117 0.117 0.000 1.028 158 I CA -0.652 60.671 61.300 0.039 0.000 1.345 158 I CB 0.900 38.911 38.000 0.020 0.000 1.407 158 I HN 0.532 nan 8.210 nan 0.000 0.501 159 Q N 6.852 126.701 119.800 0.083 0.000 2.307 159 Q HA 0.390 4.730 4.340 -0.000 0.000 0.262 159 Q C -0.595 175.475 176.000 0.116 0.000 0.961 159 Q CA -0.386 55.485 55.803 0.112 0.000 0.882 159 Q CB 2.180 30.955 28.738 0.062 0.000 1.264 159 Q HN 0.518 nan 8.270 nan 0.000 0.446 160 K N 0.835 121.356 120.400 0.201 0.000 3.278 160 K HA 0.279 4.598 4.320 -0.000 0.000 0.200 160 K C -0.305 176.420 176.600 0.207 0.000 1.107 160 K CA -0.259 56.131 56.287 0.172 0.000 0.923 160 K CB 1.048 33.637 32.500 0.149 0.000 0.787 160 K HN 0.932 nan 8.250 nan 0.000 0.481 161 G N 1.023 109.903 108.800 0.133 0.000 3.106 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.352 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.352 161 G C 0.372 175.314 174.900 0.069 0.000 0.563 161 G CA 0.394 45.546 45.100 0.086 0.000 0.945 161 G HN 0.357 nan 8.290 nan 0.000 0.470 162 S N 0.204 115.881 115.700 -0.038 0.000 1.811 162 S HA -0.261 4.209 4.470 -0.000 0.000 0.234 162 S C 0.806 175.211 174.600 -0.326 0.000 0.947 162 S CA 2.066 60.127 58.200 -0.232 0.000 1.485 162 S CB -1.253 61.716 63.200 -0.384 0.000 1.892 162 S HN 1.368 nan 8.310 nan 0.000 0.542 163 Y N 1.076 121.405 120.300 0.048 0.000 2.528 163 Y HA 0.643 5.193 4.550 -0.000 0.000 0.335 163 Y C 0.537 176.452 175.900 0.025 0.000 1.093 163 Y CA -0.601 57.494 58.100 -0.008 0.000 1.134 163 Y CB 1.684 40.140 38.460 -0.006 0.000 1.253 163 Y HN 0.002 nan 8.280 nan 0.000 0.478 164 T N 2.882 117.471 114.554 0.059 0.000 2.879 164 T HA 0.503 4.852 4.350 -0.000 0.000 0.290 164 T C -1.299 173.313 174.700 -0.146 0.000 0.993 164 T CA -0.688 61.443 62.100 0.052 0.000 0.975 164 T CB 0.309 69.185 68.868 0.012 0.000 0.981 164 T HN 0.205 nan 8.240 nan 0.000 0.439 165 F N 1.542 121.468 119.950 -0.040 0.000 2.450 165 F HA 0.571 5.098 4.527 -0.000 0.000 0.332 165 F C 0.305 175.957 175.800 -0.246 0.000 1.093 165 F CA -1.165 56.769 58.000 -0.110 0.000 1.003 165 F CB 1.215 40.165 39.000 -0.083 0.000 1.151 165 F HN 0.191 nan 8.300 nan 0.000 0.474 166 V N 4.634 124.369 119.914 -0.299 0.000 2.583 166 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 166 V C -2.002 173.581 176.094 -0.852 0.000 1.051 166 V CA -1.594 60.299 62.300 -0.678 0.000 1.010 166 V CB 0.966 32.077 31.823 -1.188 0.000 0.988 166 V HN 0.489 nan 8.190 nan 0.000 0.478 167 P HA 0.148 nan 4.420 nan 0.000 0.284 167 P C -0.927 176.141 177.300 -0.387 0.000 1.343 167 P CA -0.367 62.511 63.100 -0.370 0.000 0.826 167 P CB 0.244 31.830 31.700 -0.191 0.000 0.956 168 W N 4.046 125.372 121.300 0.043 0.000 2.237 168 W HA 0.465 5.125 4.660 -0.001 0.000 0.335 168 W C 0.109 176.650 176.519 0.036 0.000 1.230 168 W CA -0.758 56.618 57.345 0.051 0.000 1.253 168 W CB 0.788 30.294 29.460 0.077 0.000 1.129 168 W HN 0.201 nan 8.180 nan 0.000 0.590 169 L N 3.559 124.999 121.223 0.362 0.000 2.410 169 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 169 L C -1.001 175.975 176.870 0.176 0.000 0.983 169 L CA -1.080 53.882 54.840 0.203 0.000 0.822 169 L CB 1.354 43.507 42.059 0.156 0.000 1.285 169 L HN 0.359 nan 8.230 nan 0.000 0.409 170 L N 3.345 124.631 121.223 0.105 0.000 2.562 170 L HA 0.188 4.527 4.340 -0.000 0.000 0.271 170 L C 1.219 178.130 176.870 0.070 0.000 1.167 170 L CA 1.036 55.904 54.840 0.048 0.000 0.917 170 L CB 0.960 43.032 42.059 0.020 0.000 1.187 170 L HN 0.900 nan 8.230 nan 0.000 0.482 171 S N 5.226 120.960 115.700 0.057 0.000 2.356 171 S HA 0.183 4.653 4.470 -0.000 0.000 0.219 171 S C 0.074 174.821 174.600 0.246 0.000 1.036 171 S CA 0.754 59.042 58.200 0.146 0.000 0.965 171 S CB -0.058 63.246 63.200 0.172 0.000 0.864 171 S HN 0.689 nan 8.310 nan 0.000 0.471 172 F N -0.232 119.725 119.950 0.011 0.000 2.725 172 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 172 F C -1.387 174.412 175.800 -0.000 0.000 1.121 172 F CA -1.196 56.809 58.000 0.008 0.000 0.978 172 F CB 0.883 39.889 39.000 0.010 0.000 1.274 172 F HN -0.046 nan 8.300 nan 0.000 0.440 173 K N 3.965 124.380 120.400 0.025 0.000 2.463 173 K HA 0.581 4.901 4.320 -0.000 0.000 0.255 173 K C -1.701 174.981 176.600 0.136 0.000 0.942 173 K CA -0.752 55.485 56.287 -0.083 0.000 0.814 173 K CB 1.947 34.410 32.500 -0.060 0.000 1.122 173 K HN 1.023 nan 8.250 nan 0.000 0.425 174 R N 3.068 123.660 120.500 0.154 0.000 2.534 174 R HA 0.510 4.849 4.340 -0.000 0.000 0.301 174 R C -0.342 176.024 176.300 0.109 0.000 0.961 174 R CA 0.480 56.700 56.100 0.200 0.000 0.871 174 R CB 1.503 31.997 30.300 0.323 0.000 1.170 174 R HN 0.960 nan 8.270 nan 0.000 0.446 175 G N 1.427 110.275 108.800 0.080 0.000 2.615 175 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.218 175 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.218 175 G C 0.043 174.968 174.900 0.042 0.000 1.339 175 G CA 0.018 45.152 45.100 0.058 0.000 0.884 175 G HN 0.766 nan 8.290 nan 0.000 0.559 176 S N -1.676 114.047 115.700 0.039 0.000 2.733 176 S HA 0.598 5.068 4.470 -0.000 0.000 0.247 176 S C 1.995 176.618 174.600 0.038 0.000 1.043 176 S CA 1.110 59.328 58.200 0.030 0.000 1.066 176 S CB 0.863 64.079 63.200 0.025 0.000 1.045 176 S HN 2.121 nan 8.310 nan 0.000 0.586 177 A N 1.536 124.394 122.820 0.064 0.000 2.014 177 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 177 A C 0.736 178.375 177.584 0.092 0.000 1.163 177 A CA 0.581 52.685 52.037 0.111 0.000 0.652 177 A CB -0.254 18.856 19.000 0.183 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 L N -0.853 120.395 121.223 0.041 0.000 2.354 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 178 L C -0.464 176.362 176.870 -0.073 0.000 1.005 178 L CA -0.517 54.295 54.840 -0.046 0.000 0.819 178 L CB 2.134 44.147 42.059 -0.076 0.000 1.311 178 L HN 0.203 nan 8.230 nan 0.000 0.423 179 E N 0.694 120.833 120.200 -0.102 0.000 2.408 179 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 179 E C -1.588 174.949 176.600 -0.105 0.000 0.935 179 E CA -0.768 55.580 56.400 -0.087 0.000 0.775 179 E CB 2.939 32.604 29.700 -0.058 0.000 1.277 179 E HN 0.455 nan 8.360 nan 0.000 0.455 180 E N 2.318 122.469 120.200 -0.082 0.000 2.197 180 E HA 0.228 4.578 4.350 -0.000 0.000 0.281 180 E C -1.256 175.323 176.600 -0.036 0.000 0.995 180 E CA -0.313 56.047 56.400 -0.067 0.000 0.808 180 E CB 1.151 30.824 29.700 -0.044 0.000 1.093 180 E HN 0.279 nan 8.360 nan 0.000 0.394 181 K N 4.379 124.764 120.400 -0.025 0.000 2.637 181 K HA 0.099 4.419 4.320 -0.000 0.000 0.248 181 K C -1.067 175.534 176.600 0.001 0.000 0.971 181 K CA -0.273 56.004 56.287 -0.016 0.000 0.858 181 K CB 0.743 33.224 32.500 -0.031 0.000 1.170 181 K HN 0.657 nan 8.250 nan 0.000 0.443 182 E N 3.219 123.423 120.200 0.007 0.000 2.210 182 E HA -0.351 3.999 4.350 -0.000 0.000 0.201 182 E C -0.456 176.165 176.600 0.034 0.000 1.339 182 E CA 0.708 57.112 56.400 0.006 0.000 0.699 182 E CB -1.109 28.580 29.700 -0.019 0.000 1.126 182 E HN 0.901 nan 8.360 nan 0.000 0.355 183 N N -0.637 118.117 118.700 0.090 0.000 2.741 183 N HA -0.210 4.529 4.740 -0.000 0.000 0.251 183 N C -0.727 174.949 175.510 0.276 0.000 1.112 183 N CA 1.784 54.958 53.050 0.207 0.000 0.750 183 N CB -0.169 38.409 38.487 0.152 0.000 1.119 183 N HN 0.355 nan 8.380 nan 0.000 0.561 184 K N 0.069 120.556 120.400 0.144 0.000 2.444 184 K HA 0.566 4.885 4.320 -0.000 0.000 0.252 184 K C -0.282 176.320 176.600 0.003 0.000 0.993 184 K CA -0.683 55.678 56.287 0.122 0.000 0.847 184 K CB 1.706 34.248 32.500 0.069 0.000 1.340 184 K HN -0.005 nan 8.250 nan 0.000 0.446 185 I N 2.610 123.143 120.570 -0.062 0.000 2.315 185 I HA 0.179 4.348 4.170 -0.000 0.000 0.291 185 I C -0.755 175.260 176.117 -0.170 0.000 1.006 185 I CA -0.837 60.341 61.300 -0.204 0.000 1.265 185 I CB 0.931 38.684 38.000 -0.411 0.000 1.387 185 I HN 0.255 nan 8.210 nan 0.000 0.475 186 L N 8.554 129.685 121.223 -0.154 0.000 2.282 186 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 186 L C -0.393 176.378 176.870 -0.165 0.000 1.033 186 L CA -0.276 54.482 54.840 -0.137 0.000 0.807 186 L CB 1.525 43.529 42.059 -0.093 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.285 126.085 119.914 -0.190 0.000 2.530 187 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 187 V C 0.757 176.794 176.094 -0.095 0.000 1.048 187 V CA -0.390 61.790 62.300 -0.200 0.000 0.997 187 V CB 0.995 32.653 31.823 -0.275 0.000 0.987 187 V HN 0.772 nan 8.190 nan 0.000 0.477 188 K N 2.792 123.172 120.400 -0.033 0.000 2.402 188 K HA 0.378 4.698 4.320 -0.000 0.000 0.204 188 K C -0.014 176.604 176.600 0.029 0.000 1.056 188 K CA 0.091 56.374 56.287 -0.007 0.000 1.069 188 K CB 1.207 33.705 32.500 -0.003 0.000 0.888 188 K HN 0.701 nan 8.250 nan 0.000 0.546 189 E N 0.918 121.167 120.200 0.081 0.000 2.287 189 E HA 0.175 4.525 4.350 -0.000 0.000 0.274 189 E C -1.240 175.452 176.600 0.153 0.000 0.896 189 E CA -0.238 56.221 56.400 0.098 0.000 0.788 189 E CB 1.895 31.654 29.700 0.099 0.000 1.244 189 E HN -0.144 nan 8.360 nan 0.000 0.408 190 T N 1.539 116.142 114.554 0.081 0.000 2.940 190 T HA 0.468 4.818 4.350 -0.000 0.000 0.309 190 T C 0.339 175.078 174.700 0.066 0.000 1.056 190 T CA 0.490 62.635 62.100 0.075 0.000 1.137 190 T CB 0.830 69.706 68.868 0.013 0.000 0.976 190 T HN 0.716 nan 8.240 nan 0.000 0.547 191 G N 1.129 109.972 108.800 0.072 0.000 2.317 191 G HA2 0.370 4.330 3.960 -0.000 0.000 0.293 191 G HA3 0.370 4.330 3.960 -0.000 0.000 0.293 191 G C -2.236 172.566 174.900 -0.163 0.000 1.287 191 G CA -0.984 44.043 45.100 -0.122 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.155 120.089 120.300 -0.094 0.000 2.326 192 Y HA 0.735 5.285 4.550 -0.000 0.000 0.337 192 Y C -0.108 175.706 175.900 -0.143 0.000 1.023 192 Y CA -0.242 57.871 58.100 0.021 0.000 1.143 192 Y CB 1.321 39.794 38.460 0.022 0.000 1.183 192 Y HN 0.371 nan 8.280 nan 0.000 0.485 193 F N 2.723 122.824 119.950 0.253 0.000 2.593 193 F HA 0.427 4.953 4.527 -0.000 0.000 0.320 193 F C -0.875 175.096 175.800 0.285 0.000 1.060 193 F CA -1.484 56.645 58.000 0.215 0.000 0.940 193 F CB 1.342 40.410 39.000 0.113 0.000 1.268 193 F HN 0.258 nan 8.300 nan 0.000 0.475 194 F N 4.051 124.199 119.950 0.329 0.000 2.332 194 F HA 0.668 5.195 4.527 -0.000 0.000 0.368 194 F C -0.903 175.065 175.800 0.281 0.000 1.110 194 F CA -1.015 57.137 58.000 0.253 0.000 1.087 194 F CB 0.188 39.301 39.000 0.189 0.000 1.235 194 F HN 0.237 nan 8.300 nan 0.000 0.470 195 I N 7.498 127.894 120.570 -0.290 0.000 2.460 195 I HA 0.385 4.555 4.170 -0.000 0.000 0.298 195 I C -1.105 174.720 176.117 -0.486 0.000 0.989 195 I CA -1.071 60.069 61.300 -0.268 0.000 1.173 195 I CB 1.474 39.476 38.000 0.003 0.000 1.338 195 I HN 0.597 nan 8.210 nan 0.000 0.456 196 Y N 2.653 122.723 120.300 -0.384 0.000 2.544 196 Y HA 0.908 5.457 4.550 -0.000 0.000 0.342 196 Y C -0.558 175.267 175.900 -0.126 0.000 1.062 196 Y CA -1.186 56.675 58.100 -0.398 0.000 1.023 196 Y CB 1.777 40.047 38.460 -0.316 0.000 1.308 196 Y HN 0.623 nan 8.280 nan 0.000 0.457 197 G N 1.881 110.557 108.800 -0.207 0.000 2.759 197 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 -2.566 172.131 174.900 -0.339 0.000 1.434 197 G CA -0.951 44.037 45.100 -0.187 0.000 0.980 197 G HN 0.889 nan 8.290 nan 0.000 0.531 198 Q N 0.778 120.250 119.800 -0.546 0.000 2.359 198 Q HA 0.731 5.071 4.340 -0.000 0.000 0.274 198 Q C -1.776 173.943 176.000 -0.468 0.000 1.074 198 Q CA -0.724 54.812 55.803 -0.445 0.000 0.810 198 Q CB 2.938 31.370 28.738 -0.510 0.000 1.342 198 Q HN 0.479 nan 8.270 nan 0.000 0.427 199 V N 3.329 123.080 119.914 -0.271 0.000 2.789 199 V HA 0.448 4.567 4.120 -0.000 0.000 0.311 199 V C -1.188 174.702 176.094 -0.339 0.000 1.073 199 V CA -0.912 61.157 62.300 -0.385 0.000 0.921 199 V CB 1.861 33.321 31.823 -0.605 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 4.908 125.921 121.223 -0.349 0.000 2.262 200 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 200 L C -1.067 175.608 176.870 -0.325 0.000 1.035 200 L CA -0.065 54.653 54.840 -0.204 0.000 0.820 200 L CB 0.310 42.325 42.059 -0.074 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.570 122.877 120.300 0.012 0.000 2.313 201 Y HA 0.415 4.965 4.550 -0.000 0.000 0.332 201 Y C 1.372 177.272 175.900 0.000 0.000 1.071 201 Y CA -0.006 58.094 58.100 -0.000 0.000 1.169 201 Y CB 1.442 39.899 38.460 -0.005 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.299 112.327 114.554 0.120 0.000 3.252 202 T HA 0.124 4.474 4.350 -0.000 0.000 0.286 202 T C -0.347 174.397 174.700 0.074 0.000 1.013 202 T CA -0.557 61.588 62.100 0.074 0.000 0.914 202 T CB -0.156 68.732 68.868 0.033 0.000 1.131 202 T HN 0.512 nan 8.240 nan 0.000 0.529 203 D N 1.253 121.717 120.400 0.107 0.000 2.264 203 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 203 D C 0.738 177.066 176.300 0.047 0.000 1.070 203 D CA -0.382 53.663 54.000 0.075 0.000 0.912 203 D CB 1.997 42.852 40.800 0.091 0.000 1.193 203 D HN 0.030 nan 8.370 nan 0.000 0.427 204 K N 0.608 121.031 120.400 0.037 0.000 2.365 204 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 204 K C 0.323 176.947 176.600 0.040 0.000 1.042 204 K CA 0.241 56.548 56.287 0.034 0.000 0.987 204 K CB -0.045 32.474 32.500 0.032 0.000 0.779 204 K HN 0.353 nan 8.250 nan 0.000 0.484 205 T N 1.098 115.674 114.554 0.036 0.000 2.939 205 T HA -0.132 4.218 4.350 -0.000 0.000 0.312 205 T C 0.926 175.662 174.700 0.060 0.000 1.064 205 T CA 0.623 62.762 62.100 0.065 0.000 1.136 205 T CB 0.149 69.034 68.868 0.028 0.000 1.035 205 T HN 0.403 nan 8.240 nan 0.000 0.538 206 Y N 1.454 121.732 120.300 -0.038 0.000 2.241 206 Y HA 0.147 4.697 4.550 -0.000 0.000 0.286 206 Y C 0.653 176.519 175.900 -0.057 0.000 1.166 206 Y CA 0.545 58.621 58.100 -0.039 0.000 1.203 206 Y CB 0.061 38.500 38.460 -0.035 0.000 0.977 206 Y HN 0.606 nan 8.280 nan 0.000 0.529 207 A N 1.454 123.727 122.820 -0.912 0.000 2.437 207 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 207 A C -0.908 176.338 177.584 -0.563 0.000 1.038 207 A CA -0.930 50.610 52.037 -0.828 0.000 0.708 207 A CB 1.088 19.358 19.000 -1.216 0.000 1.251 207 A HN 0.208 nan 8.150 nan 0.000 0.409 208 M N 0.924 120.218 119.600 -0.510 0.000 2.777 208 M HA 0.896 5.376 4.480 -0.000 0.000 0.307 208 M C 0.492 176.300 176.300 -0.819 0.000 1.228 208 M CA -0.111 54.778 55.300 -0.685 0.000 0.871 208 M CB 1.660 33.736 32.600 -0.875 0.000 1.721 208 M HN 1.615 nan 8.290 nan 0.000 0.487 209 G N 0.135 108.337 108.800 -0.997 0.000 2.337 209 G HA2 0.445 4.405 3.960 -0.000 0.000 0.298 209 G HA3 0.445 4.405 3.960 -0.000 0.000 0.298 209 G C -2.011 172.822 174.900 -0.110 0.000 1.335 209 G CA -0.792 43.981 45.100 -0.545 0.000 0.875 209 G HN 1.103 nan 8.290 nan 0.000 0.579 210 H N -2.089 116.986 119.070 0.007 0.000 2.960 210 H HA 0.835 5.390 4.556 -0.000 0.000 0.338 210 H C -0.948 174.359 175.328 -0.035 0.000 1.261 210 H CA -1.303 54.750 56.048 0.008 0.000 1.136 210 H CB 1.536 31.321 29.762 0.038 0.000 1.875 210 H HN 0.558 nan 8.280 nan 0.000 0.550 211 L N 1.470 122.732 121.223 0.066 0.000 2.362 211 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 211 L C -0.701 176.173 176.870 0.007 0.000 0.998 211 L CA -0.849 53.997 54.840 0.010 0.000 0.820 211 L CB 2.055 44.100 42.059 -0.023 0.000 1.270 211 L HN 0.530 nan 8.230 nan 0.000 0.415 212 I N 3.284 123.882 120.570 0.048 0.000 2.307 212 I HA 0.247 4.416 4.170 -0.000 0.000 0.287 212 I C -0.137 175.986 176.117 0.011 0.000 1.054 212 I CA -0.140 61.185 61.300 0.042 0.000 1.218 212 I CB 0.949 39.083 38.000 0.223 0.000 1.398 212 I HN 0.653 nan 8.210 nan 0.000 0.475 213 Q N 5.897 125.687 119.800 -0.017 0.000 2.248 213 Q HA 0.592 4.932 4.340 -0.000 0.000 0.263 213 Q C -0.410 175.580 176.000 -0.016 0.000 1.007 213 Q CA -0.966 54.815 55.803 -0.037 0.000 0.877 213 Q CB 2.714 31.421 28.738 -0.052 0.000 1.315 213 Q HN 0.474 nan 8.270 nan 0.000 0.454 214 R N 1.129 121.602 120.500 -0.045 0.000 2.480 214 R HA 0.308 4.647 4.340 -0.000 0.000 0.306 214 R C -1.169 175.104 176.300 -0.045 0.000 0.958 214 R CA -0.560 55.511 56.100 -0.048 0.000 0.861 214 R CB 0.902 31.161 30.300 -0.068 0.000 1.171 214 R HN 0.486 nan 8.270 nan 0.000 0.445 215 K N 4.435 124.808 120.400 -0.045 0.000 2.300 215 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 215 K C -0.608 175.958 176.600 -0.055 0.000 1.083 215 K CA -0.470 55.791 56.287 -0.044 0.000 0.958 215 K CB 1.365 33.841 32.500 -0.040 0.000 1.318 215 K HN 0.391 nan 8.250 nan 0.000 0.448 216 K N 1.151 121.524 120.400 -0.045 0.000 2.489 216 K HA -0.061 4.258 4.320 -0.000 0.000 0.278 216 K C 1.033 177.598 176.600 -0.058 0.000 1.000 216 K CA -0.185 56.075 56.287 -0.046 0.000 1.012 216 K CB 0.989 33.485 32.500 -0.007 0.000 0.903 216 K HN 0.249 nan 8.250 nan 0.000 0.485 217 V N 3.686 123.537 119.914 -0.104 0.000 2.878 217 V HA -0.062 4.057 4.120 -0.000 0.000 0.250 217 V C 0.095 176.188 176.094 -0.002 0.000 1.075 217 V CA 0.944 63.179 62.300 -0.108 0.000 1.096 217 V CB -0.181 31.512 31.823 -0.216 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.474 118.544 119.070 -0.087 0.000 2.504 218 H HA 0.620 5.176 4.556 -0.000 0.000 0.322 218 H C -0.998 174.203 175.328 -0.211 0.000 1.055 218 H CA -0.770 55.174 56.048 -0.173 0.000 1.231 218 H CB 1.693 31.418 29.762 -0.063 0.000 1.417 218 H HN 0.171 nan 8.280 nan 0.000 0.472 219 V N 4.914 124.655 119.914 -0.289 0.000 2.638 219 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 219 V C -0.832 174.966 176.094 -0.492 0.000 1.052 219 V CA -0.816 61.344 62.300 -0.232 0.000 0.885 219 V CB 1.431 33.188 31.823 -0.111 0.000 0.999 219 V HN 0.544 nan 8.190 nan 0.000 0.424 220 F N 1.846 121.802 119.950 0.010 0.000 2.532 220 F HA 0.784 5.311 4.527 -0.000 0.000 0.321 220 F C 1.175 176.975 175.800 -0.000 0.000 1.089 220 F CA 0.407 58.406 58.000 -0.002 0.000 0.926 220 F CB 1.840 40.836 39.000 -0.006 0.000 1.168 220 F HN 0.841 nan 8.300 nan 0.000 0.459 221 G N 2.281 111.181 108.800 0.167 0.000 2.684 221 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.332 221 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.332 221 G C 0.548 175.486 174.900 0.064 0.000 1.306 221 G CA 0.799 45.958 45.100 0.097 0.000 1.002 221 G HN 0.895 nan 8.290 nan 0.000 0.545 222 D N 1.621 122.055 120.400 0.057 0.000 2.352 222 D HA 0.164 4.804 4.640 -0.000 0.000 0.236 222 D C 0.709 177.035 176.300 0.044 0.000 1.148 222 D CA 0.459 54.483 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 0.671 nan 8.370 nan 0.000 0.507 223 E N 0.208 120.446 120.200 0.064 0.000 2.418 223 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 223 E C -0.088 176.535 176.600 0.037 0.000 1.070 223 E CA -0.204 56.234 56.400 0.064 0.000 0.931 223 E CB 1.101 30.865 29.700 0.106 0.000 0.954 223 E HN 0.270 nan 8.360 nan 0.000 0.439 224 L N 2.018 123.259 121.223 0.030 0.000 2.289 224 L HA 0.067 4.407 4.340 -0.000 0.000 0.285 224 L C 1.463 178.339 176.870 0.010 0.000 1.049 224 L CA -0.190 54.660 54.840 0.016 0.000 0.804 224 L CB 1.425 43.492 42.059 0.013 0.000 1.195 224 L HN 0.613 nan 8.230 nan 0.000 0.428 225 S N 2.664 118.365 115.700 0.000 0.000 2.453 225 S HA -0.014 4.455 4.470 -0.000 0.000 0.231 225 S C 0.304 174.895 174.600 -0.015 0.000 1.005 225 S CA 0.160 58.354 58.200 -0.009 0.000 0.949 225 S CB -0.066 63.123 63.200 -0.017 0.000 0.774 225 S HN 0.395 nan 8.310 nan 0.000 0.510 226 L N 2.193 123.408 121.223 -0.014 0.000 2.305 226 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 226 L C -1.157 175.697 176.870 -0.025 0.000 1.013 226 L CA -0.556 54.271 54.840 -0.023 0.000 0.819 226 L CB 1.796 43.841 42.059 -0.023 0.000 1.227 226 L HN 0.017 nan 8.230 nan 0.000 0.417 227 V N 3.401 123.292 119.914 -0.039 0.000 2.555 227 V HA 0.480 4.599 4.120 -0.000 0.000 0.302 227 V C -0.031 176.016 176.094 -0.078 0.000 1.038 227 V CA -0.607 61.661 62.300 -0.052 0.000 0.887 227 V CB 2.104 33.893 31.823 -0.056 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.221 120.724 114.554 -0.084 0.000 2.727 228 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 228 T C 1.213 175.795 174.700 -0.196 0.000 0.942 228 T CA -0.184 61.854 62.100 -0.104 0.000 0.997 228 T CB 0.709 69.538 68.868 -0.065 0.000 0.917 228 T HN 0.418 nan 8.240 nan 0.000 0.487 229 L N 2.367 123.402 121.223 -0.313 0.000 2.049 229 L HA 0.244 4.584 4.340 -0.000 0.000 0.203 229 L C -0.107 176.154 176.870 -1.016 0.000 1.074 229 L CA 1.203 55.589 54.840 -0.757 0.000 0.749 229 L CB 0.007 41.498 42.059 -0.946 0.000 0.907 229 L HN 0.530 nan 8.230 nan 0.000 0.439 230 F N -1.107 118.835 119.950 -0.013 0.000 2.619 230 F HA 0.498 5.025 4.527 -0.000 0.000 0.308 230 F C -0.263 175.505 175.800 -0.053 0.000 1.097 230 F CA -1.038 56.947 58.000 -0.025 0.000 0.953 230 F CB 1.459 40.443 39.000 -0.026 0.000 1.287 230 F HN -0.144 nan 8.300 nan 0.000 0.446 231 R N 0.907 121.471 120.500 0.106 0.000 2.574 231 R HA 0.804 5.144 4.340 -0.000 0.000 0.288 231 R C -1.966 174.270 176.300 -0.107 0.000 1.004 231 R CA -0.507 55.571 56.100 -0.037 0.000 0.895 231 R CB 1.411 31.681 30.300 -0.049 0.000 1.191 231 R HN 0.806 nan 8.270 nan 0.000 0.444 232 c N 4.719 123.140 118.600 -0.299 0.000 2.366 232 c HA 0.791 5.361 4.570 -0.000 0.000 0.345 232 c C -0.099 173.813 174.090 -0.297 0.000 1.209 232 c CA -0.509 55.637 56.329 -0.306 0.000 2.050 232 c CB 0.360 42.568 42.510 -0.503 0.000 2.359 232 c HN 0.916 nan 8.230 nan 0.000 0.527 233 I N 4.948 125.401 120.570 -0.195 0.000 2.710 233 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 233 I C -1.754 174.257 176.117 -0.176 0.000 1.318 233 I CA -0.146 61.021 61.300 -0.222 0.000 1.045 233 I CB 1.744 39.628 38.000 -0.195 0.000 1.307 233 I HN 0.578 nan 8.210 nan 0.000 0.424 234 Q N 5.631 125.293 119.800 -0.230 0.000 2.323 234 Q HA 0.443 4.782 4.340 -0.000 0.000 0.271 234 Q C -1.233 174.648 176.000 -0.198 0.000 1.048 234 Q CA -0.865 54.841 55.803 -0.161 0.000 0.792 234 Q CB 2.648 31.332 28.738 -0.091 0.000 1.280 234 Q HN 0.609 nan 8.270 nan 0.000 0.441 235 N N 2.260 120.878 118.700 -0.136 0.000 2.518 235 N HA 0.274 5.013 4.740 -0.000 0.000 0.266 235 N C -0.307 175.153 175.510 -0.084 0.000 1.196 235 N CA 0.238 53.211 53.050 -0.129 0.000 0.947 235 N CB 0.701 39.153 38.487 -0.057 0.000 1.098 235 N HN 0.391 nan 8.380 nan 0.000 0.450 236 M N 2.322 121.875 119.600 -0.078 0.000 2.578 236 M HA 0.504 4.983 4.480 -0.000 0.000 0.321 236 M C -1.977 174.326 176.300 0.007 0.000 1.182 236 M CA -1.975 53.308 55.300 -0.029 0.000 0.965 236 M CB 1.068 33.648 32.600 -0.034 0.000 1.694 236 M HN 0.305 nan 8.290 nan 0.000 0.461 237 P HA 0.371 nan 4.420 nan 0.000 0.284 237 P C -0.426 176.891 177.300 0.028 0.000 1.292 237 P CA -0.244 62.870 63.100 0.024 0.000 0.800 237 P CB 1.342 33.055 31.700 0.022 0.000 1.188 238 E N -1.198 119.018 120.200 0.027 0.000 2.472 238 E HA 0.073 4.423 4.350 -0.000 0.000 0.196 238 E C -0.152 176.461 176.600 0.022 0.000 1.033 238 E CA 0.430 56.845 56.400 0.026 0.000 0.886 238 E CB 0.239 29.953 29.700 0.023 0.000 0.944 238 E HN 0.518 nan 8.360 nan 0.000 0.492 239 T N -1.135 113.432 114.554 0.021 0.000 2.881 239 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 239 T C 0.069 174.782 174.700 0.021 0.000 0.990 239 T CA -0.831 61.281 62.100 0.019 0.000 0.976 239 T CB 1.151 70.029 68.868 0.017 0.000 0.970 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 0.619 121.856 121.223 0.022 0.000 3.664 240 L HA -0.096 4.244 4.340 -0.000 0.000 0.560 240 L C -2.426 174.462 176.870 0.029 0.000 1.285 240 L CA -0.594 54.260 54.840 0.024 0.000 0.864 240 L CB -1.509 40.562 42.059 0.021 0.000 1.512 240 L HN 0.519 nan 8.230 nan 0.000 0.853 241 P HA 0.219 nan 4.420 nan 0.000 0.271 241 P C -0.420 176.910 177.300 0.051 0.000 1.226 241 P CA 0.173 63.298 63.100 0.042 0.000 0.765 241 P CB 0.574 32.302 31.700 0.047 0.000 0.835 242 N N 2.259 120.992 118.700 0.055 0.000 2.751 242 N HA 0.210 4.950 4.740 -0.000 0.000 0.234 242 N C -1.328 174.226 175.510 0.072 0.000 1.403 242 N CA -0.470 52.616 53.050 0.060 0.000 0.747 242 N CB 0.239 38.753 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.492 119.256 118.700 0.107 0.000 2.354 243 N HA 0.362 5.101 4.740 -0.000 0.000 0.287 243 N C -0.627 174.990 175.510 0.179 0.000 1.016 243 N CA -0.363 52.760 53.050 0.122 0.000 0.871 243 N CB 1.702 40.252 38.487 0.104 0.000 1.299 243 N HN 0.412 nan 8.380 nan 0.000 0.482 244 S N 0.288 116.073 115.700 0.143 0.000 2.672 244 S HA 0.598 5.067 4.470 -0.000 0.000 0.276 244 S C -0.188 174.537 174.600 0.209 0.000 1.207 244 S CA -0.567 57.721 58.200 0.148 0.000 1.002 244 S CB 1.454 64.722 63.200 0.112 0.000 0.998 244 S HN 0.553 nan 8.310 nan 0.000 0.542 245 c N 2.264 121.016 118.600 0.253 0.000 2.505 245 c HA 0.653 5.223 4.570 -0.000 0.000 0.342 245 c C -1.478 172.805 174.090 0.322 0.000 1.121 245 c CA -0.578 55.922 56.329 0.285 0.000 1.306 245 c CB -0.063 42.664 42.510 0.363 0.000 1.897 245 c HN 0.908 nan 8.230 nan 0.000 0.446 246 Y N 3.728 124.103 120.300 0.125 0.000 2.429 246 Y HA 0.770 5.320 4.550 -0.000 0.000 0.342 246 Y C -0.162 175.792 175.900 0.091 0.000 1.004 246 Y CA -0.065 58.106 58.100 0.117 0.000 1.075 246 Y CB 1.749 40.277 38.460 0.113 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.619 119.154 115.700 -0.274 0.000 2.535 247 S HA 0.910 5.379 4.470 -0.000 0.000 0.272 247 S C -1.813 172.488 174.600 -0.498 0.000 1.149 247 S CA 0.019 58.112 58.200 -0.178 0.000 0.888 247 S CB 0.825 63.982 63.200 -0.073 0.000 1.110 247 S HN 1.272 nan 8.310 nan 0.000 0.463 248 A N 2.160 124.720 122.820 -0.432 0.000 2.604 248 A HA 0.988 5.308 4.320 -0.000 0.000 0.295 248 A C -0.128 176.936 177.584 -0.866 0.000 1.067 248 A CA -0.135 51.486 52.037 -0.693 0.000 0.683 248 A CB 1.178 19.913 19.000 -0.442 0.000 1.281 248 A HN 1.601 nan 8.150 nan 0.000 0.407 249 G N -0.468 107.568 108.800 -1.273 0.000 2.606 249 G HA2 0.582 4.542 3.960 -0.000 0.000 0.300 249 G HA3 0.582 4.542 3.960 -0.000 0.000 0.300 249 G C -1.545 173.321 174.900 -0.057 0.000 1.360 249 G CA -0.587 44.097 45.100 -0.693 0.000 0.783 249 G HN 0.778 nan 8.290 nan 0.000 0.484 250 I N 0.644 121.432 120.570 0.363 0.000 2.460 250 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 250 I C 0.362 176.764 176.117 0.476 0.000 0.989 250 I CA -0.692 60.866 61.300 0.429 0.000 1.173 250 I CB 1.870 40.078 38.000 0.348 0.000 1.338 250 I HN 0.738 nan 8.210 nan 0.000 0.456 251 A N 4.754 127.836 122.820 0.436 0.000 2.572 251 A HA 0.678 4.997 4.320 -0.000 0.000 0.295 251 A C -1.158 176.638 177.584 0.353 0.000 1.072 251 A CA -0.762 51.473 52.037 0.330 0.000 0.691 251 A CB 1.828 20.950 19.000 0.203 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.482 122.026 120.400 0.241 0.000 2.248 252 K HA 0.674 4.994 4.320 -0.000 0.000 0.281 252 K C -1.399 175.226 176.600 0.041 0.000 1.054 252 K CA 0.084 56.404 56.287 0.055 0.000 0.903 252 K CB 0.194 32.647 32.500 -0.077 0.000 1.077 252 K HN 0.557 nan 8.250 nan 0.000 0.474 253 L N 2.956 124.229 121.223 0.084 0.000 2.346 253 L HA 0.498 4.838 4.340 -0.000 0.000 0.274 253 L C -0.313 176.554 176.870 -0.004 0.000 1.007 253 L CA -1.186 53.649 54.840 -0.008 0.000 0.818 253 L CB 2.004 43.946 42.059 -0.195 0.000 1.284 253 L HN 0.659 nan 8.230 nan 0.000 0.424 254 E N 1.350 121.509 120.200 -0.068 0.000 2.214 254 E HA 0.130 4.479 4.350 -0.000 0.000 0.274 254 E C -0.607 175.924 176.600 -0.115 0.000 0.977 254 E CA -0.550 55.800 56.400 -0.083 0.000 0.827 254 E CB 1.375 30.997 29.700 -0.131 0.000 1.130 254 E HN 0.444 nan 8.360 nan 0.000 0.394 255 E N 2.275 122.424 120.200 -0.086 0.000 2.498 255 E HA 0.087 4.436 4.350 -0.000 0.000 0.252 255 E C 0.232 176.748 176.600 -0.141 0.000 1.025 255 E CA 1.111 57.462 56.400 -0.081 0.000 0.938 255 E CB -0.315 29.361 29.700 -0.039 0.000 0.947 255 E HN 0.783 nan 8.360 nan 0.000 0.478 256 G N 4.268 112.990 108.800 -0.131 0.000 2.284 256 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G C -0.131 174.684 174.900 -0.141 0.000 0.998 256 G CA -0.093 44.925 45.100 -0.136 0.000 0.651 256 G HN 0.605 nan 8.290 nan 0.000 0.489 257 D N 1.325 121.631 120.400 -0.157 0.000 2.357 257 D HA 0.529 5.169 4.640 -0.000 0.000 0.242 257 D C 0.468 176.687 176.300 -0.135 0.000 1.153 257 D CA 0.439 54.354 54.000 -0.142 0.000 0.918 257 D CB 0.827 41.537 40.800 -0.149 0.000 1.181 257 D HN 0.528 nan 8.370 nan 0.000 0.435 258 E N 0.195 120.331 120.200 -0.106 0.000 2.266 258 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 258 E C -0.670 175.893 176.600 -0.061 0.000 0.879 258 E CA -0.678 55.669 56.400 -0.089 0.000 0.762 258 E CB 2.090 31.756 29.700 -0.056 0.000 1.199 258 E HN 0.179 nan 8.360 nan 0.000 0.422 259 L N 2.787 123.981 121.223 -0.048 0.000 2.317 259 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 259 L C -0.313 176.677 176.870 0.199 0.000 1.024 259 L CA -0.632 54.238 54.840 0.050 0.000 0.810 259 L CB 1.383 43.441 42.059 -0.000 0.000 1.240 259 L HN 0.554 nan 8.230 nan 0.000 0.427 260 Q N 3.183 123.107 119.800 0.207 0.000 2.379 260 Q HA 0.622 4.962 4.340 -0.000 0.000 0.278 260 Q C -1.570 174.387 176.000 -0.072 0.000 1.068 260 Q CA -0.870 55.046 55.803 0.187 0.000 0.816 260 Q CB 2.991 31.848 28.738 0.198 0.000 1.387 260 Q HN 0.600 nan 8.270 nan 0.000 0.413 261 L N 1.960 123.010 121.223 -0.288 0.000 2.280 261 L HA 0.872 5.212 4.340 -0.000 0.000 0.287 261 L C -1.345 175.366 176.870 -0.265 0.000 1.023 261 L CA -0.507 54.057 54.840 -0.460 0.000 0.819 261 L CB 1.198 42.728 42.059 -0.882 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.372 128.999 122.820 -0.320 0.000 2.355 262 A HA 0.693 5.013 4.320 -0.000 0.000 0.317 262 A C -0.774 176.656 177.584 -0.257 0.000 1.094 262 A CA -0.578 51.098 52.037 -0.603 0.000 0.764 262 A CB 1.065 19.582 19.000 -0.804 0.000 1.230 262 A HN 0.713 nan 8.150 nan 0.000 0.448 263 I N 4.087 124.515 120.570 -0.238 0.000 2.306 263 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 263 I C -1.903 174.250 176.117 0.059 0.000 1.036 263 I CA -1.937 59.365 61.300 0.004 0.000 1.221 263 I CB 1.828 39.862 38.000 0.056 0.000 1.385 263 I HN 0.436 nan 8.210 nan 0.000 0.472 264 P HA 0.127 nan 4.420 nan 0.000 0.235 264 P C -0.616 176.605 177.300 -0.131 0.000 1.765 264 P CA 0.109 63.192 63.100 -0.029 0.000 1.034 264 P CB -0.091 31.618 31.700 0.015 0.000 1.984 265 R N 0.791 121.235 120.500 -0.093 0.000 2.561 265 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 265 R C -0.446 175.829 176.300 -0.042 0.000 1.091 265 R CA -0.747 55.311 56.100 -0.070 0.000 0.927 265 R CB 1.746 32.025 30.300 -0.036 0.000 1.240 265 R HN 0.242 nan 8.270 nan 0.000 0.449 266 E N 2.174 122.350 120.200 -0.040 0.000 2.344 266 E HA 0.002 4.352 4.350 -0.000 0.000 0.270 266 E C -0.048 176.555 176.600 0.005 0.000 1.021 266 E CA -0.069 56.324 56.400 -0.013 0.000 0.887 266 E CB 0.436 30.125 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.572 120.283 118.700 0.018 0.000 2.688 267 N HA -0.217 4.523 4.740 -0.000 0.000 0.258 267 N C -1.157 174.363 175.510 0.018 0.000 1.016 267 N CA 0.543 53.603 53.050 0.017 0.000 0.747 267 N CB -0.563 37.932 38.487 0.012 0.000 0.895 267 N HN 0.558 nan 8.380 nan 0.000 0.543 268 A N 1.416 124.250 122.820 0.023 0.000 2.498 268 A HA 0.144 4.464 4.320 -0.000 0.000 0.239 268 A C 0.671 178.276 177.584 0.034 0.000 1.068 268 A CA 0.209 52.273 52.037 0.044 0.000 0.766 268 A CB 0.399 19.444 19.000 0.074 0.000 1.003 268 A HN 0.342 nan 8.150 nan 0.000 0.497 269 Q N 1.655 121.489 119.800 0.056 0.000 2.503 269 Q HA 0.415 4.754 4.340 -0.000 0.000 0.227 269 Q C -0.188 175.828 176.000 0.026 0.000 1.109 269 Q CA 0.183 56.006 55.803 0.034 0.000 0.922 269 Q CB 0.361 29.123 28.738 0.039 0.000 1.249 269 Q HN 0.722 nan 8.270 nan 0.000 0.530 270 I N -2.394 118.150 120.570 -0.043 0.000 3.170 270 I HA 0.693 4.863 4.170 -0.000 0.000 0.312 270 I C -0.093 175.959 176.117 -0.108 0.000 1.085 270 I CA -1.150 60.071 61.300 -0.131 0.000 0.999 270 I CB 2.124 39.969 38.000 -0.257 0.000 1.233 270 I HN 0.118 nan 8.210 nan 0.000 0.467 271 S N 1.369 116.992 115.700 -0.129 0.000 2.525 271 S HA 0.575 5.045 4.470 -0.000 0.000 0.290 271 S C -0.013 174.536 174.600 -0.086 0.000 1.152 271 S CA -0.786 57.368 58.200 -0.077 0.000 1.072 271 S CB 0.917 64.090 63.200 -0.046 0.000 1.027 271 S HN 0.623 nan 8.310 nan 0.000 0.500 272 L N 3.239 124.428 121.223 -0.056 0.000 2.984 272 L HA 0.365 4.705 4.340 -0.000 0.000 0.246 272 L C -0.383 176.490 176.870 0.004 0.000 1.268 272 L CA -0.266 54.541 54.840 -0.054 0.000 1.054 272 L CB 0.035 42.051 42.059 -0.070 0.000 1.393 272 L HN 0.526 nan 8.230 nan 0.000 0.532 273 D N 0.665 121.082 120.400 0.028 0.000 2.308 273 D HA 0.118 4.758 4.640 -0.000 0.000 0.251 273 D C 1.244 177.619 176.300 0.124 0.000 1.127 273 D CA 0.091 54.130 54.000 0.066 0.000 0.876 273 D CB 2.308 43.145 40.800 0.061 0.000 1.176 273 D HN 0.179 nan 8.370 nan 0.000 0.446 274 G N 1.780 110.666 108.800 0.142 0.000 2.586 274 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 274 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 274 G C 0.832 175.885 174.900 0.256 0.000 1.128 274 G CA 0.338 45.565 45.100 0.212 0.000 0.774 274 G HN 0.502 nan 8.290 nan 0.000 0.543 275 D N -0.807 119.720 120.400 0.210 0.000 2.369 275 D HA 0.095 4.734 4.640 -0.000 0.000 0.211 275 D C 1.429 177.931 176.300 0.337 0.000 1.077 275 D CA -0.088 54.038 54.000 0.210 0.000 0.842 275 D CB 0.393 41.264 40.800 0.119 0.000 0.947 275 D HN 0.167 nan 8.370 nan 0.000 0.509 276 V N -0.618 119.498 119.914 0.336 0.000 3.426 276 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 276 V C -0.269 175.900 176.094 0.126 0.000 1.530 276 V CA 0.737 63.190 62.300 0.255 0.000 1.021 276 V CB 0.971 32.870 31.823 0.127 0.000 0.824 276 V HN 0.129 nan 8.190 nan 0.000 0.432 277 T N 2.939 117.601 114.554 0.181 0.000 2.963 277 T HA 0.603 4.952 4.350 -0.000 0.000 0.328 277 T C -0.980 173.919 174.700 0.330 0.000 1.048 277 T CA -0.186 61.941 62.100 0.044 0.000 1.033 277 T CB 0.497 69.351 68.868 -0.023 0.000 1.010 277 T HN 0.322 nan 8.240 nan 0.000 0.469 278 F N 1.124 121.243 119.950 0.283 0.000 2.664 278 F HA 0.936 5.463 4.527 -0.000 0.000 0.317 278 F C -1.742 174.062 175.800 0.006 0.000 1.108 278 F CA -2.013 56.121 58.000 0.224 0.000 0.957 278 F CB 1.405 40.526 39.000 0.201 0.000 1.365 278 F HN 0.328 nan 8.300 nan 0.000 0.475 279 F N 0.688 120.416 119.950 -0.369 0.000 2.605 279 F HA 0.814 5.341 4.527 -0.000 0.000 0.320 279 F C -0.781 174.590 175.800 -0.714 0.000 1.159 279 F CA -1.096 56.480 58.000 -0.707 0.000 0.999 279 F CB 1.781 40.026 39.000 -1.257 0.000 1.258 279 F HN 0.998 nan 8.300 nan 0.000 0.464 280 G N 2.460 110.511 108.800 -1.248 0.000 2.660 280 G HA2 0.840 4.800 3.960 -0.000 0.000 0.290 280 G HA3 0.840 4.800 3.960 -0.000 0.000 0.290 280 G C -2.377 171.810 174.900 -1.189 0.000 1.432 280 G CA -0.385 43.959 45.100 -1.260 0.000 0.807 280 G HN 1.157 nan 8.290 nan 0.000 0.485 281 A N -0.493 121.996 122.820 -0.551 0.000 2.475 281 A HA 0.832 5.151 4.320 -0.000 0.000 0.301 281 A C -1.683 176.000 177.584 0.166 0.000 1.059 281 A CA -0.617 51.323 52.037 -0.162 0.000 0.710 281 A CB 2.079 20.931 19.000 -0.246 0.000 1.288 281 A HN 1.732 nan 8.150 nan 0.000 0.408 282 L N 0.976 122.429 121.223 0.382 0.000 2.385 282 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 282 L C -0.301 176.760 176.870 0.319 0.000 0.990 282 L CA -0.363 54.696 54.840 0.366 0.000 0.821 282 L CB 1.761 44.069 42.059 0.415 0.000 1.279 282 L HN 0.697 nan 8.230 nan 0.000 0.412 283 K N 5.219 125.692 120.400 0.120 0.000 2.276 283 K HA 0.497 4.816 4.320 -0.000 0.000 0.285 283 K C -0.987 175.515 176.600 -0.164 0.000 1.062 283 K CA -0.472 55.626 56.287 -0.314 0.000 0.918 283 K CB 0.551 32.772 32.500 -0.465 0.000 1.055 283 K HN 0.744 nan 8.250 nan 0.000 0.477 284 L N 5.179 126.309 121.223 -0.155 0.000 2.417 284 L HA 0.217 4.557 4.340 -0.000 0.000 0.268 284 L C 0.627 177.457 176.870 -0.066 0.000 1.158 284 L CA -0.643 54.168 54.840 -0.048 0.000 0.819 284 L CB 0.438 42.508 42.059 0.019 0.000 1.112 284 L HN 0.590 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.202 121.223 -0.036 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 -0.026 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502