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 3k0w_1_A DATA FIRST_RESID 127 DATA SEQUENCE SKITVNPESK AVLAGQFVKL CCRATGHPFV QYQWFKMNKE IPNGNTSELI DATA SEQUENCE FNAVHVKDAG FYVCRVNNNF TFEFSQWSQL DVCDIPESFQ RSVDGVSESK DATA SEQUENCE LQICVEPTSQ KLMPGSTLVL QCVAVGSPIP HYQWFKNELP LTHETKKLYM DATA SEQUENCE VPYVDLEHQG TYWCHVYNDR DSQDSKKVEI IIDE 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 127 S HA 0.000 nan 4.470 nan 0.000 0.327 127 S C 0.000 174.583 174.600 -0.029 0.000 1.055 127 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 127 S CB 0.000 63.203 63.200 0.004 0.000 0.593 128 K N 0.461 120.857 120.400 -0.006 0.000 2.380 128 K HA 0.456 4.774 4.320 -0.002 0.000 0.267 128 K C -0.893 175.709 176.600 0.003 0.000 0.990 128 K CA 0.066 56.352 56.287 -0.001 0.000 0.946 128 K CB -0.103 32.404 32.500 0.011 0.000 0.937 128 K HN 0.525 nan 8.250 nan 0.000 0.491 129 I N 3.471 124.044 120.570 0.006 0.000 2.354 129 I HA 0.135 4.304 4.170 -0.002 0.000 0.292 129 I C 0.761 176.895 176.117 0.028 0.000 0.989 129 I CA -0.473 60.837 61.300 0.018 0.000 1.188 129 I CB 1.943 39.944 38.000 0.002 0.000 1.342 129 I HN 0.756 nan 8.210 nan 0.000 0.457 130 T N 4.173 118.750 114.554 0.039 0.000 2.901 130 T HA 0.095 4.443 4.350 -0.002 0.000 0.252 130 T C 0.586 175.304 174.700 0.030 0.000 1.035 130 T CA 0.609 62.729 62.100 0.034 0.000 1.142 130 T CB 0.239 69.129 68.868 0.035 0.000 0.869 130 T HN 0.301 nan 8.240 nan 0.000 0.442 131 V N 2.945 122.878 119.914 0.032 0.000 2.409 131 V HA 0.424 4.543 4.120 -0.002 0.000 0.291 131 V C -0.595 175.525 176.094 0.044 0.000 1.020 131 V CA -1.246 61.074 62.300 0.033 0.000 0.848 131 V CB 1.712 33.546 31.823 0.018 0.000 0.990 131 V HN 0.291 nan 8.190 nan 0.000 0.430 132 N N 4.806 123.538 118.700 0.053 0.000 2.456 132 N HA 0.531 5.270 4.740 -0.002 0.000 0.296 132 N C -2.649 172.924 175.510 0.105 0.000 1.102 132 N CA -1.223 51.866 53.050 0.065 0.000 0.924 132 N CB 2.490 41.015 38.487 0.063 0.000 1.186 132 N HN 0.380 nan 8.380 nan 0.000 0.492 133 P HA 0.179 nan 4.420 nan 0.000 0.275 133 P C -0.593 176.806 177.300 0.163 0.000 1.228 133 P CA -0.029 63.195 63.100 0.208 0.000 0.786 133 P CB 1.111 33.038 31.700 0.379 0.000 0.927 134 E N 0.465 120.739 120.200 0.124 0.000 2.277 134 E HA 0.287 4.636 4.350 -0.002 0.000 0.274 134 E C -0.276 176.376 176.600 0.087 0.000 1.022 134 E CA -0.550 55.907 56.400 0.095 0.000 0.853 134 E CB 0.787 30.523 29.700 0.060 0.000 1.086 134 E HN 0.360 nan 8.360 nan 0.000 0.397 135 S N 2.663 118.411 115.700 0.079 0.000 2.548 135 S HA 0.243 4.712 4.470 -0.002 0.000 0.277 135 S C -0.387 174.205 174.600 -0.014 0.000 1.315 135 S CA -0.403 57.817 58.200 0.034 0.000 1.050 135 S CB 0.475 63.699 63.200 0.039 0.000 0.918 135 S HN 0.393 nan 8.310 nan 0.000 0.497 136 K N -0.170 120.197 120.400 -0.055 0.000 2.551 136 K HA 0.779 5.098 4.320 -0.002 0.000 0.269 136 K C -1.668 174.876 176.600 -0.092 0.000 0.949 136 K CA -1.156 55.090 56.287 -0.068 0.000 0.849 136 K CB 1.774 34.241 32.500 -0.054 0.000 1.411 136 K HN 0.487 nan 8.250 nan 0.000 0.432 137 A N 1.502 124.273 122.820 -0.082 0.000 2.303 137 A HA 0.685 5.004 4.320 -0.002 0.000 0.320 137 A C -0.389 177.158 177.584 -0.062 0.000 1.192 137 A CA -0.590 51.403 52.037 -0.073 0.000 0.821 137 A CB 1.024 19.993 19.000 -0.050 0.000 1.188 137 A HN 0.829 nan 8.150 nan 0.000 0.492 138 V N 0.330 120.201 119.914 -0.071 0.000 3.130 138 V HA 0.788 4.906 4.120 -0.002 0.000 0.310 138 V C -1.021 175.037 176.094 -0.060 0.000 1.158 138 V CA -1.199 61.062 62.300 -0.065 0.000 1.029 138 V CB 1.520 33.287 31.823 -0.094 0.000 1.057 138 V HN 0.615 nan 8.190 nan 0.000 0.436 139 L N 2.353 123.549 121.223 -0.045 0.000 2.357 139 L HA 0.781 5.120 4.340 -0.002 0.000 0.273 139 L C 0.972 177.804 176.870 -0.063 0.000 1.080 139 L CA -0.023 54.792 54.840 -0.041 0.000 0.803 139 L CB 1.012 43.062 42.059 -0.016 0.000 1.174 139 L HN 1.141 nan 8.230 nan 0.000 0.443 140 A N 1.501 124.280 122.820 -0.069 0.000 2.498 140 A HA 0.467 4.786 4.320 -0.002 0.000 0.239 140 A C 1.208 178.731 177.584 -0.101 0.000 1.068 140 A CA 0.648 52.624 52.037 -0.101 0.000 0.766 140 A CB -0.202 18.750 19.000 -0.080 0.000 1.003 140 A HN 1.341 nan 8.150 nan 0.000 0.497 141 G N 0.425 109.129 108.800 -0.160 0.000 2.268 141 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.240 141 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.240 141 G C 0.432 175.295 174.900 -0.061 0.000 1.010 141 G CA 0.514 45.539 45.100 -0.124 0.000 0.618 141 G HN 0.938 nan 8.290 nan 0.000 0.516 142 Q N -0.423 119.350 119.800 -0.044 0.000 2.421 142 Q HA 0.496 4.834 4.340 -0.002 0.000 0.255 142 Q C -0.308 175.717 176.000 0.042 0.000 1.013 142 Q CA -0.574 55.235 55.803 0.011 0.000 0.895 142 Q CB 0.725 29.463 28.738 -0.001 0.000 1.271 142 Q HN 0.358 nan 8.270 nan 0.000 0.460 143 F N 2.433 122.364 119.950 -0.031 0.000 2.445 143 F HA 0.341 4.867 4.527 -0.001 0.000 0.359 143 F C -0.927 174.865 175.800 -0.013 0.000 1.101 143 F CA -0.391 57.598 58.000 -0.017 0.000 1.177 143 F CB 0.530 39.517 39.000 -0.022 0.000 1.110 143 F HN 0.119 nan 8.300 nan 0.000 0.522 144 V N 5.671 125.275 119.914 -0.518 0.000 2.789 144 V HA 0.494 4.613 4.120 -0.002 0.000 0.311 144 V C -0.743 175.098 176.094 -0.422 0.000 1.073 144 V CA -1.192 60.922 62.300 -0.309 0.000 0.921 144 V CB 2.078 33.795 31.823 -0.176 0.000 1.009 144 V HN 0.671 nan 8.190 nan 0.000 0.426 145 K N 2.578 122.831 120.400 -0.245 0.000 2.328 145 K HA 0.804 5.122 4.320 -0.002 0.000 0.246 145 K C -1.812 174.690 176.600 -0.163 0.000 0.955 145 K CA -0.872 55.278 56.287 -0.229 0.000 0.817 145 K CB 2.318 34.748 32.500 -0.117 0.000 1.208 145 K HN 0.343 nan 8.250 nan 0.000 0.432 146 L N 1.834 122.901 121.223 -0.258 0.000 2.362 146 L HA 0.467 4.805 4.340 -0.002 0.000 0.275 146 L C -1.267 175.536 176.870 -0.111 0.000 0.998 146 L CA -0.407 54.308 54.840 -0.208 0.000 0.820 146 L CB 1.640 43.434 42.059 -0.442 0.000 1.270 146 L HN 0.742 nan 8.230 nan 0.000 0.415 147 C N 1.751 121.140 119.300 0.148 0.000 2.507 147 C HA 0.765 5.224 4.460 -0.002 0.000 0.319 147 C C -0.345 174.829 174.990 0.307 0.000 1.208 147 C CA -1.166 57.975 59.018 0.204 0.000 1.619 147 C CB 1.171 28.945 27.740 0.058 0.000 2.230 147 C HN 0.894 nan 8.230 nan 0.000 0.492 148 C N 3.867 123.309 119.300 0.237 0.000 2.551 148 C HA 0.780 5.239 4.460 -0.002 0.000 0.332 148 C C -0.681 174.315 174.990 0.008 0.000 1.139 148 C CA -0.285 58.778 59.018 0.075 0.000 1.328 148 C CB 0.364 28.044 27.740 -0.100 0.000 1.903 148 C HN 1.045 nan 8.230 nan 0.000 0.459 149 R N 3.744 124.279 120.500 0.059 0.000 2.532 149 R HA 0.718 5.057 4.340 -0.002 0.000 0.297 149 R C -0.376 176.015 176.300 0.151 0.000 0.984 149 R CA -0.145 55.999 56.100 0.074 0.000 0.884 149 R CB 1.922 32.172 30.300 -0.083 0.000 1.182 149 R HN 0.909 nan 8.270 nan 0.000 0.442 150 A N 1.067 124.039 122.820 0.254 0.000 2.256 150 A HA 0.285 4.604 4.320 -0.002 0.000 0.318 150 A C 1.279 178.938 177.584 0.125 0.000 1.103 150 A CA -0.126 51.991 52.037 0.132 0.000 0.860 150 A CB 0.903 19.928 19.000 0.042 0.000 1.182 150 A HN 0.868 nan 8.150 nan 0.000 0.501 151 T N -2.009 112.593 114.554 0.080 0.000 2.821 151 T HA -0.033 4.315 4.350 -0.002 0.000 0.267 151 T C 1.625 176.390 174.700 0.110 0.000 1.046 151 T CA 1.787 63.936 62.100 0.082 0.000 1.139 151 T CB -0.667 68.235 68.868 0.055 0.000 0.871 151 T HN 0.948 nan 8.240 nan 0.000 0.454 152 G N 0.126 108.986 108.800 0.099 0.000 2.598 152 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.215 152 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.215 152 G C 0.496 175.484 174.900 0.146 0.000 1.131 152 G CA -0.092 45.081 45.100 0.121 0.000 0.785 152 G HN 0.800 nan 8.290 nan 0.000 0.539 153 H N 1.698 120.798 119.070 0.049 0.000 3.173 153 H HA 0.094 4.648 4.556 -0.003 0.000 0.311 153 H C -1.154 174.115 175.328 -0.099 0.000 0.972 153 H CA -0.426 55.634 56.048 0.020 0.000 1.384 153 H CB 1.312 31.137 29.762 0.105 0.000 1.349 153 H HN 0.039 nan 8.280 nan 0.000 0.582 154 P HA 0.046 nan 4.420 nan 0.000 0.258 154 P C -0.577 176.254 177.300 -0.782 0.000 1.416 154 P CA 0.229 62.618 63.100 -1.185 0.000 0.927 154 P CB -0.140 30.879 31.700 -1.135 0.000 1.444 155 F N 1.316 121.179 119.950 -0.147 0.000 2.871 155 F HA 0.210 4.735 4.527 -0.003 0.000 0.317 155 F C 1.055 176.786 175.800 -0.115 0.000 1.193 155 F CA -0.684 57.255 58.000 -0.101 0.000 1.311 155 F CB 0.061 39.025 39.000 -0.061 0.000 1.380 155 F HN -0.175 nan 8.300 nan 0.000 0.557 156 V N -2.875 116.982 119.914 -0.095 0.000 3.202 156 V HA 0.559 4.678 4.120 -0.002 0.000 0.306 156 V C -1.005 174.916 176.094 -0.289 0.000 1.283 156 V CA -1.114 61.061 62.300 -0.209 0.000 1.065 156 V CB 2.030 33.653 31.823 -0.333 0.000 1.079 156 V HN 0.113 nan 8.190 nan 0.000 0.448 157 Q N 0.339 119.945 119.800 -0.323 0.000 2.309 157 Q HA 0.657 4.995 4.340 -0.002 0.000 0.264 157 Q C -2.003 173.774 176.000 -0.373 0.000 1.008 157 Q CA -0.471 55.188 55.803 -0.241 0.000 0.853 157 Q CB 2.465 31.125 28.738 -0.129 0.000 1.314 157 Q HN 0.771 nan 8.270 nan 0.000 0.448 158 Y N 0.864 121.143 120.300 -0.036 0.000 2.429 158 Y HA 0.450 4.998 4.550 -0.003 0.000 0.342 158 Y C -0.359 175.513 175.900 -0.046 0.000 1.004 158 Y CA -0.802 57.260 58.100 -0.063 0.000 1.075 158 Y CB 2.111 40.578 38.460 0.012 0.000 1.214 158 Y HN 0.447 nan 8.280 nan 0.000 0.455 159 Q N 2.154 121.985 119.800 0.052 0.000 2.263 159 Q HA 0.362 4.700 4.340 -0.002 0.000 0.262 159 Q C -2.183 173.805 176.000 -0.020 0.000 0.984 159 Q CA -0.708 55.108 55.803 0.021 0.000 0.813 159 Q CB 0.965 29.688 28.738 -0.025 0.000 1.299 159 Q HN 0.642 nan 8.270 nan 0.000 0.428 160 W N 4.006 125.292 121.300 -0.024 0.000 2.375 160 W HA 0.688 5.346 4.660 -0.003 0.000 0.336 160 W C -0.545 175.943 176.519 -0.052 0.000 1.160 160 W CA -0.079 57.322 57.345 0.092 0.000 1.266 160 W CB 0.947 30.462 29.460 0.091 0.000 1.195 160 W HN 0.527 nan 8.180 nan 0.000 0.599 161 F N 1.359 121.610 119.950 0.502 0.000 2.578 161 F HA 0.304 4.830 4.527 -0.002 0.000 0.311 161 F C -0.029 176.022 175.800 0.418 0.000 1.094 161 F CA -1.421 56.810 58.000 0.384 0.000 0.923 161 F CB 1.895 41.066 39.000 0.285 0.000 1.230 161 F HN 0.047 nan 8.300 nan 0.000 0.450 162 K N 4.872 125.517 120.400 0.409 0.000 2.299 162 K HA 0.520 4.839 4.320 -0.002 0.000 0.268 162 K C 0.300 177.022 176.600 0.203 0.000 1.075 162 K CA -0.203 56.100 56.287 0.028 0.000 0.936 162 K CB 0.523 32.933 32.500 -0.150 0.000 1.228 162 K HN 0.833 nan 8.250 nan 0.000 0.454 163 M N 2.268 122.078 119.600 0.349 0.000 7.319 163 M HA -0.443 4.036 4.480 -0.002 0.000 0.305 163 M C 0.451 176.979 176.300 0.380 0.000 0.480 163 M CA 2.514 58.026 55.300 0.353 0.000 1.311 163 M CB -0.825 31.836 32.600 0.102 0.000 0.421 163 M HN 0.830 nan 8.290 nan 0.000 0.673 164 N N 0.681 119.525 118.700 0.239 0.000 2.336 164 N HA 0.101 4.840 4.740 -0.002 0.000 0.189 164 N C -0.166 175.554 175.510 0.349 0.000 1.113 164 N CA 0.433 53.619 53.050 0.226 0.000 0.858 164 N CB -0.100 38.452 38.487 0.109 0.000 0.970 164 N HN 0.424 nan 8.380 nan 0.000 0.471 165 K N 1.543 122.145 120.400 0.335 0.000 2.276 165 K HA 0.070 4.389 4.320 -0.002 0.000 0.285 165 K C -0.723 176.047 176.600 0.284 0.000 1.062 165 K CA -0.226 56.218 56.287 0.263 0.000 0.918 165 K CB 0.659 33.257 32.500 0.164 0.000 1.055 165 K HN 0.112 nan 8.250 nan 0.000 0.477 166 E N 5.228 125.508 120.200 0.134 0.000 2.104 166 E HA 0.043 4.392 4.350 -0.002 0.000 0.278 166 E C -0.334 176.188 176.600 -0.130 0.000 1.127 166 E CA -0.295 55.938 56.400 -0.280 0.000 0.897 166 E CB 0.316 29.884 29.700 -0.219 0.000 1.043 166 E HN 0.511 nan 8.360 nan 0.000 0.410 167 I N 7.980 128.495 120.570 -0.092 0.000 2.662 167 I HA -0.016 4.152 4.170 -0.002 0.000 0.285 167 I C -1.799 174.302 176.117 -0.027 0.000 1.161 167 I CA -1.364 59.948 61.300 0.021 0.000 1.415 167 I CB 0.161 38.231 38.000 0.118 0.000 1.385 167 I HN 0.361 nan 8.210 nan 0.000 0.552 168 P HA 0.077 nan 4.420 nan 0.000 0.271 168 P C -0.314 176.972 177.300 -0.025 0.000 1.216 168 P CA -0.017 63.071 63.100 -0.020 0.000 0.776 168 P CB 0.507 32.203 31.700 -0.008 0.000 0.881 169 N N -0.048 118.639 118.700 -0.022 0.000 2.778 169 N HA -0.147 4.591 4.740 -0.002 0.000 0.249 169 N C 0.640 176.132 175.510 -0.030 0.000 1.069 169 N CA 1.544 54.579 53.050 -0.025 0.000 0.831 169 N CB -1.919 36.548 38.487 -0.034 0.000 1.142 169 N HN 0.726 nan 8.380 nan 0.000 0.573 170 G N 0.700 109.496 108.800 -0.007 0.000 4.178 170 G HA2 0.238 4.196 3.960 -0.002 0.000 0.287 170 G HA3 0.238 4.196 3.960 -0.002 0.000 0.287 170 G C 0.731 175.749 174.900 0.196 0.000 1.293 170 G CA -0.214 44.911 45.100 0.041 0.000 1.393 170 G HN 0.648 nan 8.290 nan 0.000 0.623 171 N N -0.518 118.262 118.700 0.132 0.000 2.273 171 N HA 0.090 4.829 4.740 -0.002 0.000 0.231 171 N C 0.224 175.853 175.510 0.198 0.000 1.134 171 N CA -0.393 52.747 53.050 0.149 0.000 0.856 171 N CB 0.872 39.402 38.487 0.071 0.000 1.068 171 N HN 0.106 nan 8.380 nan 0.000 0.510 172 T N -1.301 113.376 114.554 0.205 0.000 2.916 172 T HA 0.175 4.523 4.350 -0.002 0.000 0.292 172 T C 0.993 175.681 174.700 -0.020 0.000 1.064 172 T CA -0.515 61.653 62.100 0.112 0.000 1.011 172 T CB 1.882 70.761 68.868 0.020 0.000 1.152 172 T HN 0.023 nan 8.240 nan 0.000 0.510 173 S N 0.909 116.344 115.700 -0.442 0.000 2.365 173 S HA -0.093 4.375 4.470 -0.002 0.000 0.225 173 S C 0.614 175.146 174.600 -0.113 0.000 1.039 173 S CA 1.817 59.532 58.200 -0.808 0.000 1.033 173 S CB -0.542 62.318 63.200 -0.567 0.000 0.887 173 S HN 0.769 nan 8.310 nan 0.000 0.447 174 E N 0.660 120.809 120.200 -0.086 0.000 2.176 174 E HA 0.463 4.811 4.350 -0.002 0.000 0.267 174 E C -1.211 175.154 176.600 -0.392 0.000 0.893 174 E CA -0.900 55.417 56.400 -0.138 0.000 0.761 174 E CB 1.232 30.860 29.700 -0.120 0.000 1.133 174 E HN 0.222 nan 8.360 nan 0.000 0.409 175 L N 4.727 125.448 121.223 -0.837 0.000 2.283 175 L HA 0.380 4.718 4.340 -0.002 0.000 0.287 175 L C -1.117 175.240 176.870 -0.855 0.000 1.073 175 L CA -0.152 54.030 54.840 -1.097 0.000 0.822 175 L CB 0.332 41.302 42.059 -1.815 0.000 1.186 175 L HN 0.618 nan 8.230 nan 0.000 0.436 176 I N 5.773 125.883 120.570 -0.767 0.000 2.339 176 I HA 0.281 4.449 4.170 -0.002 0.000 0.290 176 I C -0.906 174.718 176.117 -0.822 0.000 0.994 176 I CA -0.254 60.642 61.300 -0.674 0.000 1.191 176 I CB 0.884 38.648 38.000 -0.394 0.000 1.343 176 I HN 0.429 nan 8.210 nan 0.000 0.458 177 F N 5.183 124.837 119.950 -0.494 0.000 2.325 177 F HA 0.346 4.872 4.527 -0.002 0.000 0.369 177 F C 1.490 177.047 175.800 -0.405 0.000 1.095 177 F CA -0.543 57.249 58.000 -0.348 0.000 1.082 177 F CB 0.364 39.187 39.000 -0.296 0.000 1.289 177 F HN 0.471 nan 8.300 nan 0.000 0.462 178 N N 2.464 121.093 118.700 -0.118 0.000 2.205 178 N HA -0.103 4.635 4.740 -0.002 0.000 0.186 178 N C 0.351 175.913 175.510 0.086 0.000 1.015 178 N CA 1.074 54.142 53.050 0.029 0.000 0.862 178 N CB 0.256 38.808 38.487 0.107 0.000 0.986 178 N HN 0.557 nan 8.380 nan 0.000 0.429 179 A N 0.523 123.356 122.820 0.022 0.000 3.124 179 A HA 0.318 4.637 4.320 -0.002 0.000 0.295 179 A C -0.028 177.435 177.584 -0.203 0.000 1.199 179 A CA -0.648 51.355 52.037 -0.056 0.000 0.845 179 A CB -0.133 18.838 19.000 -0.047 0.000 1.381 179 A HN -0.031 nan 8.150 nan 0.000 0.537 180 V N -0.238 119.587 119.914 -0.149 0.000 2.975 180 V HA 0.188 4.307 4.120 -0.002 0.000 0.300 180 V C 0.165 176.044 176.094 -0.357 0.000 1.186 180 V CA 0.506 62.697 62.300 -0.182 0.000 1.311 180 V CB -0.619 31.064 31.823 -0.232 0.000 0.917 180 V HN 0.730 nan 8.190 nan 0.000 0.512 181 H N 1.082 120.122 119.070 -0.049 0.000 2.621 181 H HA 0.549 5.103 4.556 -0.003 0.000 0.360 181 H C 0.767 176.059 175.328 -0.061 0.000 1.163 181 H CA -0.456 55.572 56.048 -0.033 0.000 1.194 181 H CB 1.828 31.589 29.762 -0.002 0.000 1.649 181 H HN 0.290 nan 8.280 nan 0.000 0.532 182 V N 1.802 121.758 119.914 0.070 0.000 2.380 182 V HA -0.328 3.791 4.120 -0.002 0.000 0.251 182 V C 2.295 178.401 176.094 0.020 0.000 1.063 182 V CA 2.405 64.713 62.300 0.013 0.000 1.055 182 V CB -0.609 31.221 31.823 0.011 0.000 0.657 182 V HN 0.815 nan 8.190 nan 0.000 0.455 183 K N 0.059 120.493 120.400 0.055 0.000 2.160 183 K HA -0.266 4.052 4.320 -0.002 0.000 0.206 183 K C 1.483 178.112 176.600 0.048 0.000 1.047 183 K CA 2.152 58.464 56.287 0.042 0.000 0.930 183 K CB -0.517 32.002 32.500 0.031 0.000 0.720 183 K HN 0.394 nan 8.250 nan 0.000 0.450 184 D N 1.555 121.979 120.400 0.040 0.000 2.264 184 D HA 0.008 4.647 4.640 -0.002 0.000 0.208 184 D C 0.638 176.925 176.300 -0.022 0.000 0.966 184 D CA 0.880 54.880 54.000 -0.001 0.000 0.864 184 D CB -0.122 40.556 40.800 -0.203 0.000 0.933 184 D HN 0.439 nan 8.370 nan 0.000 0.499 185 A N 0.274 123.066 122.820 -0.045 0.000 2.520 185 A HA 0.474 4.793 4.320 -0.002 0.000 0.235 185 A C 1.004 178.592 177.584 0.006 0.000 1.065 185 A CA 0.919 52.932 52.037 -0.040 0.000 0.764 185 A CB 0.283 19.250 19.000 -0.055 0.000 1.002 185 A HN 0.316 nan 8.150 nan 0.000 0.502 186 G N -0.221 108.569 108.800 -0.016 0.000 2.352 186 G HA2 0.386 4.345 3.960 -0.002 0.000 0.283 186 G HA3 0.386 4.345 3.960 -0.002 0.000 0.283 186 G C -1.144 173.659 174.900 -0.161 0.000 1.308 186 G CA -0.940 44.126 45.100 -0.057 0.000 0.892 186 G HN 0.659 nan 8.290 nan 0.000 0.504 187 F N 0.827 120.720 119.950 -0.096 0.000 2.404 187 F HA 0.707 5.232 4.527 -0.002 0.000 0.354 187 F C -0.169 175.731 175.800 0.167 0.000 1.122 187 F CA -0.247 57.799 58.000 0.077 0.000 1.080 187 F CB 1.491 40.409 39.000 -0.137 0.000 1.131 187 F HN 0.356 nan 8.300 nan 0.000 0.471 188 Y N 2.135 122.863 120.300 0.714 0.000 2.485 188 Y HA 0.719 5.268 4.550 -0.002 0.000 0.345 188 Y C -0.469 175.784 175.900 0.587 0.000 0.998 188 Y CA -1.178 57.343 58.100 0.702 0.000 1.059 188 Y CB 2.145 40.962 38.460 0.595 0.000 1.234 188 Y HN 0.341 nan 8.280 nan 0.000 0.461 189 V N 1.853 122.060 119.914 0.489 0.000 3.049 189 V HA 0.622 4.741 4.120 -0.002 0.000 0.309 189 V C -1.562 174.532 176.094 0.000 0.000 1.148 189 V CA -0.860 61.413 62.300 -0.044 0.000 0.990 189 V CB 2.106 33.441 31.823 -0.813 0.000 1.039 189 V HN 0.955 nan 8.190 nan 0.000 0.430 190 C N 6.290 125.364 119.300 -0.377 0.000 2.408 190 C HA 0.696 5.154 4.460 -0.002 0.000 0.321 190 C C -0.266 174.502 174.990 -0.370 0.000 1.245 190 C CA -0.667 57.947 59.018 -0.674 0.000 1.523 190 C CB 1.021 27.828 27.740 -1.555 0.000 2.178 190 C HN 1.023 nan 8.230 nan 0.000 0.488 191 R N 3.912 124.226 120.500 -0.309 0.000 2.294 191 R HA 0.658 4.996 4.340 -0.002 0.000 0.319 191 R C -0.963 175.115 176.300 -0.369 0.000 0.984 191 R CA -0.242 55.510 56.100 -0.579 0.000 0.861 191 R CB 1.503 31.398 30.300 -0.674 0.000 1.104 191 R HN 0.723 nan 8.270 nan 0.000 0.451 192 V N 5.721 125.406 119.914 -0.382 0.000 2.448 192 V HA 0.516 4.634 4.120 -0.002 0.000 0.295 192 V C -1.038 174.880 176.094 -0.293 0.000 1.025 192 V CA -0.697 61.402 62.300 -0.335 0.000 0.859 192 V CB 1.600 33.230 31.823 -0.322 0.000 0.988 192 V HN 0.984 nan 8.190 nan 0.000 0.431 193 N N 3.100 121.642 118.700 -0.264 0.000 2.328 193 N HA 0.603 5.341 4.740 -0.002 0.000 0.299 193 N C -0.695 174.719 175.510 -0.159 0.000 1.179 193 N CA -0.041 52.898 53.050 -0.185 0.000 0.793 193 N CB 2.290 40.686 38.487 -0.152 0.000 1.366 193 N HN 1.005 nan 8.380 nan 0.000 0.493 194 N N 0.971 119.612 118.700 -0.099 0.000 2.653 194 N HA 0.229 4.967 4.740 -0.002 0.000 0.261 194 N C 0.243 175.720 175.510 -0.055 0.000 1.216 194 N CA -0.600 52.411 53.050 -0.064 0.000 0.784 194 N CB 0.019 38.493 38.487 -0.021 0.000 1.327 194 N HN 0.769 nan 8.380 nan 0.000 0.539 195 N N -0.259 118.343 118.700 -0.165 0.000 3.401 195 N HA -0.297 4.441 4.740 -0.002 0.000 0.217 195 N C 0.566 175.747 175.510 -0.548 0.000 0.158 195 N CA 2.807 55.610 53.050 -0.411 0.000 3.479 195 N CB -0.962 37.189 38.487 -0.561 0.000 1.108 195 N HN 0.578 nan 8.380 nan 0.000 0.294 196 F N 1.410 121.342 119.950 -0.030 0.000 2.298 196 F HA 0.115 4.640 4.527 -0.002 0.000 0.282 196 F C 2.319 178.102 175.800 -0.029 0.000 1.045 196 F CA 0.853 58.839 58.000 -0.025 0.000 1.280 196 F CB -1.005 37.983 39.000 -0.020 0.000 1.114 196 F HN 0.228 nan 8.300 nan 0.000 0.546 197 T N -1.063 113.580 114.554 0.148 0.000 2.750 197 T HA 0.428 4.777 4.350 -0.002 0.000 0.351 197 T C -0.475 174.217 174.700 -0.013 0.000 1.082 197 T CA 0.372 62.506 62.100 0.057 0.000 1.022 197 T CB 0.266 69.158 68.868 0.041 0.000 1.249 197 T HN 0.513 nan 8.240 nan 0.000 0.520 198 F N -1.011 118.910 119.950 -0.047 0.000 2.662 198 F HA 0.665 5.191 4.527 -0.002 0.000 0.319 198 F C -1.067 174.661 175.800 -0.121 0.000 1.079 198 F CA -1.267 56.661 58.000 -0.120 0.000 1.062 198 F CB 0.452 39.400 39.000 -0.088 0.000 1.299 198 F HN 0.975 nan 8.300 nan 0.000 0.487 199 E N 2.087 122.152 120.200 -0.224 0.000 2.308 199 E HA 0.603 4.952 4.350 -0.002 0.000 0.275 199 E C -2.153 174.258 176.600 -0.315 0.000 0.890 199 E CA -0.500 55.802 56.400 -0.163 0.000 0.754 199 E CB 2.691 32.333 29.700 -0.098 0.000 1.207 199 E HN 0.564 nan 8.360 nan 0.000 0.426 200 F N 1.541 121.413 119.950 -0.129 0.000 2.420 200 F HA 0.184 4.709 4.527 -0.002 0.000 0.342 200 F C 1.281 176.962 175.800 -0.198 0.000 1.113 200 F CA -0.305 57.576 58.000 -0.199 0.000 1.059 200 F CB 1.490 40.336 39.000 -0.257 0.000 1.128 200 F HN 0.305 nan 8.300 nan 0.000 0.475 201 S N 2.608 118.256 115.700 -0.086 0.000 2.617 201 S HA 0.236 4.704 4.470 -0.002 0.000 0.255 201 S C -0.092 174.441 174.600 -0.112 0.000 1.318 201 S CA -0.879 57.264 58.200 -0.096 0.000 0.978 201 S CB 0.441 63.554 63.200 -0.145 0.000 0.961 201 S HN 0.688 nan 8.310 nan 0.000 0.582 202 Q N -0.361 119.416 119.800 -0.038 0.000 2.417 202 Q HA 0.190 4.529 4.340 -0.002 0.000 0.241 202 Q C -0.867 175.152 176.000 0.032 0.000 1.008 202 Q CA -0.089 55.723 55.803 0.016 0.000 0.901 202 Q CB 0.447 29.246 28.738 0.102 0.000 1.259 202 Q HN 0.689 nan 8.270 nan 0.000 0.489 203 W N 0.795 122.208 121.300 0.187 0.000 2.181 203 W HA 0.142 4.801 4.660 -0.002 0.000 0.335 203 W C 0.490 177.184 176.519 0.292 0.000 1.310 203 W CA 0.128 57.638 57.345 0.275 0.000 1.226 203 W CB 0.833 30.475 29.460 0.302 0.000 1.155 203 W HN 0.365 nan 8.180 nan 0.000 0.565 204 S N 3.126 119.200 115.700 0.624 0.000 2.502 204 S HA 0.261 4.729 4.470 -0.002 0.000 0.304 204 S C -0.892 173.862 174.600 0.257 0.000 1.097 204 S CA -0.781 57.657 58.200 0.397 0.000 1.045 204 S CB 1.199 64.623 63.200 0.374 0.000 1.019 204 S HN 0.507 nan 8.310 nan 0.000 0.481 205 Q N 3.833 123.618 119.800 -0.026 0.000 2.314 205 Q HA 0.463 4.802 4.340 -0.002 0.000 0.259 205 Q C -1.524 174.344 176.000 -0.221 0.000 0.951 205 Q CA -0.795 54.727 55.803 -0.467 0.000 0.909 205 Q CB 1.186 29.493 28.738 -0.719 0.000 1.236 205 Q HN 0.681 nan 8.270 nan 0.000 0.444 206 L N 4.533 125.655 121.223 -0.169 0.000 2.272 206 L HA 0.440 4.778 4.340 -0.002 0.000 0.289 206 L C -1.271 175.505 176.870 -0.157 0.000 1.032 206 L CA -0.042 54.721 54.840 -0.129 0.000 0.810 206 L CB 1.496 43.485 42.059 -0.118 0.000 1.205 206 L HN 0.546 nan 8.230 nan 0.000 0.422 207 D N 3.565 123.877 120.400 -0.146 0.000 2.278 207 D HA 0.518 5.157 4.640 -0.002 0.000 0.245 207 D C -1.342 174.893 176.300 -0.108 0.000 1.052 207 D CA -0.139 53.792 54.000 -0.116 0.000 0.834 207 D CB 1.849 42.594 40.800 -0.091 0.000 1.194 207 D HN 0.293 nan 8.370 nan 0.000 0.481 208 V N 3.814 123.670 119.914 -0.097 0.000 2.378 208 V HA 0.362 4.480 4.120 -0.002 0.000 0.288 208 V C -0.178 175.876 176.094 -0.066 0.000 1.016 208 V CA -0.887 61.356 62.300 -0.095 0.000 0.840 208 V CB 1.165 32.920 31.823 -0.114 0.000 0.994 208 V HN 0.729 nan 8.190 nan 0.000 0.431 209 C N 3.025 122.291 119.300 -0.058 0.000 2.329 209 C HA 0.561 5.019 4.460 -0.002 0.000 0.329 209 C C 0.082 175.043 174.990 -0.050 0.000 1.275 209 C CA -0.698 58.289 59.018 -0.051 0.000 1.726 209 C CB 0.836 28.550 27.740 -0.043 0.000 2.291 209 C HN 0.827 nan 8.230 nan 0.000 0.514 210 D N 2.863 123.234 120.400 -0.049 0.000 2.373 210 D HA 0.619 5.258 4.640 -0.002 0.000 0.227 210 D C -0.358 175.909 176.300 -0.055 0.000 1.091 210 D CA -0.083 53.893 54.000 -0.040 0.000 0.840 210 D CB 0.541 41.325 40.800 -0.027 0.000 1.060 210 D HN 0.647 nan 8.370 nan 0.000 0.502 211 I N 0.136 120.678 120.570 -0.046 0.000 2.828 211 I HA 0.691 4.860 4.170 -0.002 0.000 0.302 211 I C -2.637 173.500 176.117 0.034 0.000 1.101 211 I CA -2.636 58.620 61.300 -0.074 0.000 1.031 211 I CB 2.123 40.029 38.000 -0.157 0.000 1.231 211 I HN 0.023 nan 8.210 nan 0.000 0.427 212 P HA 0.124 nan 4.420 nan 0.000 0.269 212 P C 0.309 177.761 177.300 0.253 0.000 1.215 212 P CA -0.126 63.103 63.100 0.215 0.000 0.780 212 P CB 0.560 32.454 31.700 0.324 0.000 0.898 213 E N 0.908 121.190 120.200 0.136 0.000 2.147 213 E HA -0.186 4.163 4.350 -0.002 0.000 0.199 213 E C 1.789 178.430 176.600 0.069 0.000 1.005 213 E CA 1.975 58.427 56.400 0.087 0.000 0.810 213 E CB -0.857 28.870 29.700 0.044 0.000 0.736 213 E HN 0.586 nan 8.360 nan 0.000 0.460 214 S N -0.252 115.464 115.700 0.027 0.000 2.462 214 S HA -0.139 4.330 4.470 -0.002 0.000 0.243 214 S C 1.614 176.027 174.600 -0.311 0.000 1.003 214 S CA 0.940 59.042 58.200 -0.163 0.000 0.970 214 S CB -0.471 62.566 63.200 -0.273 0.000 0.762 214 S HN 0.181 nan 8.310 nan 0.000 0.510 215 F N 0.591 120.547 119.950 0.010 0.000 2.720 215 F HA 0.390 4.915 4.527 -0.003 0.000 0.301 215 F C 2.144 177.950 175.800 0.010 0.000 1.103 215 F CA -0.399 57.609 58.000 0.013 0.000 1.291 215 F CB -0.086 38.925 39.000 0.017 0.000 1.086 215 F HN 0.140 nan 8.300 nan 0.000 0.592 216 Q N 1.082 120.973 119.800 0.151 0.000 2.373 216 Q HA 0.147 4.486 4.340 -0.002 0.000 0.206 216 Q C 1.177 177.206 176.000 0.048 0.000 0.942 216 Q CA -0.204 55.652 55.803 0.089 0.000 0.953 216 Q CB -0.039 28.741 28.738 0.070 0.000 1.022 216 Q HN 0.342 nan 8.270 nan 0.000 0.502 217 R N 0.995 121.515 120.500 0.034 0.000 2.537 217 R HA 0.203 4.541 4.340 -0.002 0.000 0.280 217 R C 0.789 177.102 176.300 0.022 0.000 1.058 217 R CA 0.428 56.536 56.100 0.013 0.000 1.057 217 R CB -0.459 29.837 30.300 -0.007 0.000 0.973 217 R HN 0.663 nan 8.270 nan 0.000 0.438 218 S N -1.988 113.719 115.700 0.013 0.000 3.561 218 S HA -0.137 4.332 4.470 -0.002 0.000 0.318 218 S C -0.043 174.567 174.600 0.017 0.000 1.181 218 S CA 0.807 59.015 58.200 0.013 0.000 0.916 218 S CB -2.844 60.363 63.200 0.012 0.000 0.966 218 S HN 2.196 nan 8.310 nan 0.000 0.550 219 V N -0.241 119.684 119.914 0.019 0.000 2.559 219 V HA 0.675 4.794 4.120 -0.002 0.000 0.289 219 V C 0.067 176.171 176.094 0.018 0.000 1.036 219 V CA -0.509 61.803 62.300 0.021 0.000 0.887 219 V CB 1.270 33.109 31.823 0.028 0.000 1.022 219 V HN 0.536 nan 8.190 nan 0.000 0.442 220 D N 3.873 124.281 120.400 0.013 0.000 2.440 220 D HA 0.283 4.921 4.640 -0.002 0.000 0.269 220 D C 1.427 177.738 176.300 0.017 0.000 1.249 220 D CA 0.174 54.180 54.000 0.010 0.000 1.055 220 D CB 1.202 42.002 40.800 0.001 0.000 1.104 220 D HN 0.544 nan 8.370 nan 0.000 0.561 221 G N -1.483 107.327 108.800 0.017 0.000 2.956 221 G HA2 0.249 4.208 3.960 -0.002 0.000 0.207 221 G HA3 0.249 4.208 3.960 -0.002 0.000 0.207 221 G C 0.011 174.953 174.900 0.070 0.000 1.162 221 G CA -0.013 45.107 45.100 0.032 0.000 0.796 221 G HN 0.263 nan 8.290 nan 0.000 0.527 222 V N 0.567 120.517 119.914 0.060 0.000 2.444 222 V HA 0.422 4.541 4.120 -0.002 0.000 0.294 222 V C 0.289 176.436 176.094 0.088 0.000 1.022 222 V CA -1.153 61.211 62.300 0.106 0.000 0.850 222 V CB 1.549 33.387 31.823 0.025 0.000 0.992 222 V HN 0.175 nan 8.190 nan 0.000 0.426 223 S N 4.690 120.458 115.700 0.114 0.000 2.516 223 S HA 0.217 4.685 4.470 -0.002 0.000 0.282 223 S C -0.186 174.444 174.600 0.051 0.000 1.286 223 S CA -0.273 57.960 58.200 0.055 0.000 1.066 223 S CB 0.188 63.403 63.200 0.024 0.000 0.884 223 S HN 0.689 nan 8.310 nan 0.000 0.491 224 E N 3.178 123.394 120.200 0.026 0.000 2.207 224 E HA 0.249 4.597 4.350 -0.002 0.000 0.270 224 E C 0.609 177.213 176.600 0.007 0.000 0.927 224 E CA -0.489 55.922 56.400 0.018 0.000 0.799 224 E CB 1.685 31.393 29.700 0.012 0.000 1.172 224 E HN 0.629 nan 8.360 nan 0.000 0.404 225 S N 1.863 117.567 115.700 0.006 0.000 2.447 225 S HA -0.101 4.368 4.470 -0.002 0.000 0.233 225 S C 0.857 175.454 174.600 -0.006 0.000 1.006 225 S CA 0.775 58.975 58.200 -0.000 0.000 0.957 225 S CB 0.051 63.254 63.200 0.005 0.000 0.773 225 S HN 0.290 nan 8.310 nan 0.000 0.507 226 K N 1.728 122.126 120.400 -0.004 0.000 2.484 226 K HA -0.012 4.307 4.320 -0.002 0.000 0.280 226 K C -0.342 176.248 176.600 -0.015 0.000 1.013 226 K CA -0.138 56.145 56.287 -0.007 0.000 1.029 226 K CB 0.158 32.656 32.500 -0.003 0.000 0.902 226 K HN 0.307 nan 8.250 nan 0.000 0.481 227 L N 5.542 126.751 121.223 -0.024 0.000 2.418 227 L HA 0.027 4.366 4.340 -0.002 0.000 0.274 227 L C -0.694 176.158 176.870 -0.031 0.000 1.135 227 L CA 0.623 55.439 54.840 -0.041 0.000 0.870 227 L CB 0.174 42.199 42.059 -0.057 0.000 1.154 227 L HN 0.678 nan 8.230 nan 0.000 0.462 228 Q N 4.436 124.221 119.800 -0.025 0.000 2.327 228 Q HA 0.463 4.802 4.340 -0.002 0.000 0.265 228 Q C -1.385 174.621 176.000 0.011 0.000 0.993 228 Q CA -0.800 54.999 55.803 -0.006 0.000 0.885 228 Q CB 1.314 30.055 28.738 0.005 0.000 1.379 228 Q HN 0.583 nan 8.270 nan 0.000 0.408 229 I N 2.325 122.910 120.570 0.024 0.000 2.471 229 I HA 0.070 4.238 4.170 -0.002 0.000 0.286 229 I C 0.331 176.494 176.117 0.078 0.000 1.079 229 I CA -0.377 60.957 61.300 0.056 0.000 1.398 229 I CB 0.798 38.831 38.000 0.056 0.000 1.403 229 I HN 0.905 nan 8.210 nan 0.000 0.530 230 C N 5.270 124.627 119.300 0.094 0.000 2.535 230 C HA 0.202 4.661 4.460 -0.002 0.000 0.310 230 C C 0.652 175.766 174.990 0.206 0.000 1.344 230 C CA -0.159 58.937 59.018 0.131 0.000 1.831 230 C CB 0.194 27.991 27.740 0.096 0.000 2.284 230 C HN 0.508 nan 8.230 nan 0.000 0.523 231 V N 2.417 122.397 119.914 0.110 0.000 2.448 231 V HA 0.409 4.527 4.120 -0.002 0.000 0.295 231 V C -0.617 175.556 176.094 0.132 0.000 1.025 231 V CA -0.308 62.034 62.300 0.070 0.000 0.859 231 V CB 1.503 33.190 31.823 -0.226 0.000 0.988 231 V HN 0.302 nan 8.190 nan 0.000 0.431 232 E N 4.553 124.870 120.200 0.194 0.000 2.212 232 E HA 0.511 4.860 4.350 -0.002 0.000 0.270 232 E C -2.510 174.216 176.600 0.211 0.000 0.956 232 E CA -1.800 54.712 56.400 0.187 0.000 0.825 232 E CB 2.240 32.043 29.700 0.172 0.000 1.167 232 E HN 0.420 nan 8.360 nan 0.000 0.400 233 P HA 0.133 nan 4.420 nan 0.000 0.273 233 P C -0.357 177.066 177.300 0.204 0.000 1.250 233 P CA -0.213 63.055 63.100 0.280 0.000 0.793 233 P CB 0.571 32.527 31.700 0.427 0.000 1.011 234 T N -0.251 114.401 114.554 0.163 0.000 2.916 234 T HA 0.446 4.794 4.350 -0.002 0.000 0.292 234 T C -0.605 174.163 174.700 0.114 0.000 1.055 234 T CA -0.414 61.761 62.100 0.125 0.000 1.009 234 T CB 0.599 69.527 68.868 0.101 0.000 1.118 234 T HN 0.173 nan 8.240 nan 0.000 0.497 235 S N 2.360 118.121 115.700 0.102 0.000 2.508 235 S HA 0.571 5.039 4.470 -0.002 0.000 0.284 235 S C -0.681 173.961 174.600 0.071 0.000 1.192 235 S CA -0.711 57.549 58.200 0.099 0.000 1.070 235 S CB 0.982 64.242 63.200 0.100 0.000 1.004 235 S HN 0.593 nan 8.310 nan 0.000 0.493 236 Q N 0.891 120.730 119.800 0.066 0.000 2.379 236 Q HA 0.653 4.992 4.340 -0.002 0.000 0.278 236 Q C -0.862 175.168 176.000 0.049 0.000 1.068 236 Q CA -0.861 54.969 55.803 0.043 0.000 0.816 236 Q CB 1.723 30.471 28.738 0.017 0.000 1.387 236 Q HN 0.566 nan 8.270 nan 0.000 0.413 237 K N 2.184 122.608 120.400 0.039 0.000 2.464 237 K HA 0.610 4.929 4.320 -0.002 0.000 0.252 237 K C -1.248 175.369 176.600 0.029 0.000 1.000 237 K CA -0.307 56.004 56.287 0.041 0.000 0.951 237 K CB 0.321 32.845 32.500 0.039 0.000 1.183 237 K HN 0.558 nan 8.250 nan 0.000 0.445 238 L N 1.273 122.513 121.223 0.029 0.000 2.304 238 L HA 0.704 5.043 4.340 -0.002 0.000 0.268 238 L C 0.515 177.402 176.870 0.027 0.000 1.010 238 L CA -1.395 53.455 54.840 0.017 0.000 0.813 238 L CB 2.068 44.127 42.059 0.000 0.000 1.315 238 L HN 0.875 nan 8.230 nan 0.000 0.445 239 M N 0.547 120.161 119.600 0.023 0.000 2.598 239 M HA 0.597 5.076 4.480 -0.002 0.000 0.317 239 M C -2.694 173.630 176.300 0.039 0.000 1.179 239 M CA -1.988 53.331 55.300 0.032 0.000 0.936 239 M CB 1.941 34.557 32.600 0.027 0.000 1.713 239 M HN 0.091 nan 8.290 nan 0.000 0.460 240 P HA 0.062 nan 4.420 nan 0.000 0.260 240 P C 0.745 178.084 177.300 0.065 0.000 1.172 240 P CA 1.519 64.656 63.100 0.063 0.000 0.760 240 P CB 0.383 32.118 31.700 0.058 0.000 0.773 241 G N 1.883 110.738 108.800 0.092 0.000 2.218 241 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.216 241 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.216 241 G C 0.342 175.329 174.900 0.144 0.000 0.994 241 G CA -0.076 45.117 45.100 0.154 0.000 0.637 241 G HN 0.577 nan 8.290 nan 0.000 0.505 242 S N 0.583 116.304 115.700 0.036 0.000 2.589 242 S HA 0.540 5.008 4.470 -0.002 0.000 0.265 242 S C 0.453 174.974 174.600 -0.132 0.000 1.342 242 S CA 0.522 58.700 58.200 -0.035 0.000 1.005 242 S CB 1.254 64.430 63.200 -0.040 0.000 0.909 242 S HN 0.393 nan 8.310 nan 0.000 0.555 243 T N 2.299 116.740 114.554 -0.188 0.000 2.767 243 T HA 0.400 4.748 4.350 -0.002 0.000 0.288 243 T C -0.484 174.078 174.700 -0.231 0.000 0.963 243 T CA -0.412 61.521 62.100 -0.278 0.000 1.019 243 T CB 0.437 69.127 68.868 -0.296 0.000 0.923 243 T HN 0.376 nan 8.240 nan 0.000 0.468 244 L N 5.846 126.898 121.223 -0.286 0.000 2.272 244 L HA 0.686 5.024 4.340 -0.002 0.000 0.289 244 L C -1.040 175.633 176.870 -0.329 0.000 1.032 244 L CA -0.294 54.382 54.840 -0.274 0.000 0.810 244 L CB 0.869 42.747 42.059 -0.301 0.000 1.205 244 L HN 0.386 nan 8.230 nan 0.000 0.422 245 V N 6.931 126.693 119.914 -0.254 0.000 2.444 245 V HA 0.473 4.591 4.120 -0.002 0.000 0.294 245 V C -0.235 175.733 176.094 -0.210 0.000 1.022 245 V CA -0.457 61.691 62.300 -0.253 0.000 0.850 245 V CB 1.607 33.317 31.823 -0.187 0.000 0.992 245 V HN 0.637 nan 8.190 nan 0.000 0.426 246 L N 5.056 126.114 121.223 -0.276 0.000 2.356 246 L HA 0.622 4.960 4.340 -0.002 0.000 0.277 246 L C -0.400 176.387 176.870 -0.138 0.000 0.996 246 L CA -0.315 54.388 54.840 -0.230 0.000 0.822 246 L CB 2.039 43.833 42.059 -0.443 0.000 1.256 246 L HN 0.598 nan 8.230 nan 0.000 0.413 247 Q N 2.076 121.958 119.800 0.136 0.000 2.353 247 Q HA 0.524 4.862 4.340 -0.002 0.000 0.268 247 Q C -1.577 174.642 176.000 0.365 0.000 1.045 247 Q CA -0.466 55.462 55.803 0.209 0.000 0.811 247 Q CB 3.098 31.857 28.738 0.036 0.000 1.305 247 Q HN 0.649 nan 8.270 nan 0.000 0.447 248 C N 3.412 122.909 119.300 0.327 0.000 2.571 248 C HA 0.600 5.059 4.460 -0.002 0.000 0.343 248 C C -1.315 173.729 174.990 0.090 0.000 1.082 248 C CA -0.278 58.857 59.018 0.196 0.000 1.339 248 C CB 0.246 28.039 27.740 0.089 0.000 1.893 248 C HN 0.626 nan 8.230 nan 0.000 0.445 249 V N 5.721 125.689 119.914 0.090 0.000 2.409 249 V HA 0.852 4.971 4.120 -0.002 0.000 0.291 249 V C 0.511 176.696 176.094 0.152 0.000 1.020 249 V CA -0.033 62.317 62.300 0.085 0.000 0.848 249 V CB 1.290 33.097 31.823 -0.026 0.000 0.990 249 V HN 1.066 nan 8.190 nan 0.000 0.430 250 A N 4.515 127.483 122.820 0.246 0.000 2.384 250 A HA 1.000 5.319 4.320 -0.002 0.000 0.312 250 A C -0.557 177.062 177.584 0.058 0.000 1.113 250 A CA -0.621 51.483 52.037 0.112 0.000 0.779 250 A CB 2.168 21.183 19.000 0.025 0.000 1.307 250 A HN 1.366 nan 8.150 nan 0.000 0.436 251 V N -1.649 118.270 119.914 0.008 0.000 2.864 251 V HA 1.050 5.169 4.120 -0.002 0.000 0.314 251 V C 0.093 176.164 176.094 -0.038 0.000 1.073 251 V CA 0.006 62.297 62.300 -0.015 0.000 0.956 251 V CB 1.139 32.958 31.823 -0.007 0.000 1.023 251 V HN 2.394 nan 8.190 nan 0.000 0.435 252 G N 0.609 109.381 108.800 -0.047 0.000 2.347 252 G HA2 0.479 4.437 3.960 -0.002 0.000 0.303 252 G HA3 0.479 4.437 3.960 -0.002 0.000 0.303 252 G C -1.277 173.594 174.900 -0.049 0.000 1.481 252 G CA -0.075 44.996 45.100 -0.047 0.000 0.914 252 G HN 1.300 nan 8.290 nan 0.000 0.638 253 S N 1.008 116.689 115.700 -0.031 0.000 2.733 253 S HA 0.782 5.250 4.470 -0.002 0.000 0.294 253 S C -2.617 171.979 174.600 -0.006 0.000 1.149 253 S CA -0.931 57.258 58.200 -0.019 0.000 1.034 253 S CB 1.829 65.024 63.200 -0.008 0.000 1.015 253 S HN 0.471 nan 8.310 nan 0.000 0.486 254 P HA 0.201 nan 4.420 nan 0.000 0.272 254 P C 0.054 177.332 177.300 -0.036 0.000 1.240 254 P CA -0.542 62.561 63.100 0.005 0.000 0.791 254 P CB 0.372 32.095 31.700 0.038 0.000 0.978 255 I N 2.507 123.043 120.570 -0.057 0.000 2.906 255 I HA -0.061 4.108 4.170 -0.002 0.000 0.302 255 I C -2.008 173.961 176.117 -0.247 0.000 1.220 255 I CA -1.112 60.102 61.300 -0.143 0.000 1.441 255 I CB 0.417 38.319 38.000 -0.163 0.000 1.336 255 I HN 0.268 nan 8.210 nan 0.000 0.565 256 P HA 0.253 nan 4.420 nan 0.000 0.274 256 P C -1.561 175.299 177.300 -0.734 0.000 1.231 256 P CA -0.037 62.793 63.100 -0.451 0.000 0.790 256 P CB 0.567 31.991 31.700 -0.461 0.000 0.951 257 H N -0.265 118.350 119.070 -0.758 0.000 2.569 257 H HA 0.529 5.083 4.556 -0.002 0.000 0.357 257 H C -0.693 174.216 175.328 -0.699 0.000 1.153 257 H CA -0.077 55.556 56.048 -0.692 0.000 1.193 257 H CB 0.870 30.083 29.762 -0.915 0.000 1.602 257 H HN 0.362 nan 8.280 nan 0.000 0.523 258 Y N 0.572 120.925 120.300 0.088 0.000 2.509 258 Y HA 0.468 5.017 4.550 -0.003 0.000 0.341 258 Y C -0.350 175.708 175.900 0.264 0.000 1.038 258 Y CA -0.870 57.307 58.100 0.129 0.000 1.089 258 Y CB 2.079 40.586 38.460 0.078 0.000 1.241 258 Y HN 0.463 nan 8.280 nan 0.000 0.468 259 Q N 1.641 121.649 119.800 0.347 0.000 2.371 259 Q HA 0.304 4.643 4.340 -0.002 0.000 0.244 259 Q C -2.291 173.806 176.000 0.161 0.000 0.882 259 Q CA -0.763 55.214 55.803 0.291 0.000 0.866 259 Q CB 0.723 29.656 28.738 0.324 0.000 1.399 259 Q HN 0.636 nan 8.270 nan 0.000 0.432 260 W N 4.442 125.806 121.300 0.106 0.000 2.261 260 W HA 0.600 5.258 4.660 -0.002 0.000 0.323 260 W C -0.325 176.055 176.519 -0.232 0.000 1.243 260 W CA 0.096 57.438 57.345 -0.004 0.000 1.210 260 W CB 0.709 30.080 29.460 -0.148 0.000 1.149 260 W HN 0.527 nan 8.180 nan 0.000 0.562 261 F N 1.822 121.553 119.950 -0.365 0.000 2.577 261 F HA 0.444 4.969 4.527 -0.003 0.000 0.318 261 F C -0.074 175.250 175.800 -0.793 0.000 1.065 261 F CA -1.479 56.086 58.000 -0.725 0.000 0.929 261 F CB 2.076 40.265 39.000 -1.352 0.000 1.237 261 F HN 0.060 nan 8.300 nan 0.000 0.468 262 K N 2.105 122.185 120.400 -0.534 0.000 2.541 262 K HA 0.356 4.674 4.320 -0.002 0.000 0.250 262 K C -0.881 175.502 176.600 -0.363 0.000 0.950 262 K CA -0.545 55.366 56.287 -0.626 0.000 0.805 262 K CB 0.791 32.854 32.500 -0.729 0.000 1.166 262 K HN 0.605 nan 8.250 nan 0.000 0.430 263 N N 5.054 123.635 118.700 -0.198 0.000 2.688 263 N HA -0.201 4.537 4.740 -0.002 0.000 0.258 263 N C -0.818 174.749 175.510 0.096 0.000 1.016 263 N CA 1.414 54.477 53.050 0.021 0.000 0.747 263 N CB -0.654 37.815 38.487 -0.031 0.000 0.895 263 N HN 0.942 nan 8.380 nan 0.000 0.543 264 E N -3.469 116.900 120.200 0.282 0.000 3.870 264 E HA -0.237 4.111 4.350 -0.002 0.000 0.329 264 E C 0.080 176.849 176.600 0.281 0.000 0.702 264 E CA 1.113 57.745 56.400 0.387 0.000 1.174 264 E CB -1.215 28.645 29.700 0.267 0.000 1.619 264 E HN 0.683 nan 8.360 nan 0.000 0.441 265 L N 1.257 122.538 121.223 0.097 0.000 2.325 265 L HA 0.461 4.800 4.340 -0.002 0.000 0.278 265 L C -2.285 174.423 176.870 -0.271 0.000 1.023 265 L CA -2.096 52.732 54.840 -0.019 0.000 0.811 265 L CB 1.366 43.377 42.059 -0.079 0.000 1.249 265 L HN -0.264 nan 8.230 nan 0.000 0.431 266 P HA 0.188 nan 4.420 nan 0.000 0.279 266 P C -0.895 176.097 177.300 -0.514 0.000 1.239 266 P CA -0.296 62.175 63.100 -1.048 0.000 0.789 266 P CB 0.591 31.700 31.700 -0.985 0.000 0.933 267 L N 2.422 123.395 121.223 -0.417 0.000 2.363 267 L HA 0.156 4.495 4.340 -0.002 0.000 0.286 267 L C 1.172 177.955 176.870 -0.144 0.000 1.106 267 L CA -0.373 54.347 54.840 -0.199 0.000 0.859 267 L CB -0.176 41.801 42.059 -0.138 0.000 1.223 267 L HN 0.427 nan 8.230 nan 0.000 0.446 268 T N 3.165 117.617 114.554 -0.170 0.000 2.709 268 T HA -0.168 4.180 4.350 -0.002 0.000 0.269 268 T C 0.921 175.519 174.700 -0.170 0.000 1.008 268 T CA 0.382 62.321 62.100 -0.269 0.000 1.194 268 T CB -0.200 68.482 68.868 -0.311 0.000 0.986 268 T HN 0.773 nan 8.240 nan 0.000 0.508 269 H N 0.804 119.894 119.070 0.033 0.000 3.109 269 H HA -0.094 4.460 4.556 -0.003 0.000 0.245 269 H C -0.345 175.053 175.328 0.116 0.000 1.187 269 H CA 1.072 57.163 56.048 0.070 0.000 1.136 269 H CB -1.506 28.291 29.762 0.057 0.000 1.243 269 H HN 0.695 nan 8.280 nan 0.000 0.328 270 E N 1.380 121.709 120.200 0.215 0.000 2.026 270 E HA 0.221 4.570 4.350 -0.002 0.000 0.253 270 E C 0.878 177.717 176.600 0.399 0.000 1.056 270 E CA 0.233 56.812 56.400 0.298 0.000 0.927 270 E CB 0.290 30.166 29.700 0.293 0.000 1.172 270 E HN 0.501 nan 8.360 nan 0.000 0.445 271 T N -0.929 113.837 114.554 0.354 0.000 3.331 271 T HA 0.348 4.697 4.350 -0.002 0.000 0.282 271 T C 0.392 175.310 174.700 0.364 0.000 1.010 271 T CA -0.518 61.807 62.100 0.375 0.000 0.928 271 T CB 0.390 69.447 68.868 0.314 0.000 1.154 271 T HN -0.010 nan 8.240 nan 0.000 0.516 272 K N 0.519 121.122 120.400 0.339 0.000 2.352 272 K HA 0.539 4.857 4.320 -0.002 0.000 0.240 272 K C 0.480 177.090 176.600 0.017 0.000 1.017 272 K CA -1.169 55.203 56.287 0.142 0.000 0.851 272 K CB 1.890 34.437 32.500 0.077 0.000 1.261 272 K HN -0.158 nan 8.250 nan 0.000 0.451 273 K N 0.329 120.495 120.400 -0.389 0.000 2.103 273 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 273 K C 0.541 177.191 176.600 0.082 0.000 1.048 273 K CA 1.111 57.121 56.287 -0.462 0.000 0.930 273 K CB -0.157 32.090 32.500 -0.422 0.000 0.716 273 K HN 0.307 nan 8.250 nan 0.000 0.444 274 L N 1.113 122.344 121.223 0.013 0.000 2.289 274 L HA 0.205 4.543 4.340 -0.002 0.000 0.285 274 L C -1.012 175.729 176.870 -0.215 0.000 1.049 274 L CA -0.901 53.890 54.840 -0.081 0.000 0.804 274 L CB 0.814 42.797 42.059 -0.126 0.000 1.195 274 L HN 0.026 nan 8.230 nan 0.000 0.428 275 Y N 6.168 126.049 120.300 -0.698 0.000 2.388 275 Y HA 0.519 5.068 4.550 -0.003 0.000 0.328 275 Y C -0.758 174.803 175.900 -0.565 0.000 0.963 275 Y CA -0.865 56.725 58.100 -0.851 0.000 1.240 275 Y CB 1.095 38.605 38.460 -1.583 0.000 1.118 275 Y HN 0.483 nan 8.280 nan 0.000 0.484 276 M N 7.146 126.246 119.600 -0.835 0.000 2.465 276 M HA 0.651 5.130 4.480 -0.002 0.000 0.316 276 M C -1.971 173.859 176.300 -0.783 0.000 1.121 276 M CA -0.946 53.927 55.300 -0.711 0.000 0.934 276 M CB 1.649 33.996 32.600 -0.421 0.000 1.692 276 M HN 0.462 nan 8.290 nan 0.000 0.444 277 V N 6.837 126.344 119.914 -0.677 0.000 2.349 277 V HA 0.310 4.428 4.120 -0.002 0.000 0.284 277 V C -2.129 173.690 176.094 -0.459 0.000 1.014 277 V CA -1.131 60.830 62.300 -0.565 0.000 0.826 277 V CB 1.206 32.632 31.823 -0.663 0.000 1.009 277 V HN 0.741 nan 8.190 nan 0.000 0.431 278 P HA -0.070 nan 4.420 nan 0.000 0.215 278 P C -0.421 176.376 177.300 -0.839 0.000 1.153 278 P CA 1.434 64.173 63.100 -0.601 0.000 0.853 278 P CB 0.077 31.489 31.700 -0.479 0.000 0.788 279 Y N -1.572 118.632 120.300 -0.160 0.000 2.333 279 Y HA 0.304 4.853 4.550 -0.002 0.000 0.324 279 Y C 0.046 175.865 175.900 -0.136 0.000 1.033 279 Y CA -1.644 56.387 58.100 -0.116 0.000 1.224 279 Y CB 1.007 39.429 38.460 -0.063 0.000 1.120 279 Y HN -0.300 nan 8.280 nan 0.000 0.457 280 V N -0.262 119.628 119.914 -0.040 0.000 2.686 280 V HA 0.439 4.558 4.120 -0.002 0.000 0.295 280 V C -0.076 176.108 176.094 0.150 0.000 1.055 280 V CA -0.379 61.892 62.300 -0.049 0.000 1.050 280 V CB 1.122 32.896 31.823 -0.082 0.000 0.984 280 V HN 0.643 nan 8.190 nan 0.000 0.482 281 D N 2.744 123.360 120.400 0.361 0.000 2.487 281 D HA 0.407 5.045 4.640 -0.002 0.000 0.262 281 D C 1.040 177.464 176.300 0.206 0.000 1.130 281 D CA -0.548 53.597 54.000 0.241 0.000 1.038 281 D CB 2.335 43.255 40.800 0.200 0.000 1.142 281 D HN 0.480 nan 8.370 nan 0.000 0.575 282 L N 0.409 121.698 121.223 0.111 0.000 2.201 282 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 282 L C 2.444 179.354 176.870 0.067 0.000 1.105 282 L CA 0.915 55.807 54.840 0.086 0.000 0.775 282 L CB -0.437 41.654 42.059 0.054 0.000 0.913 282 L HN 0.512 nan 8.230 nan 0.000 0.440 283 E N -0.409 119.794 120.200 0.006 0.000 2.267 283 E HA -0.274 4.075 4.350 -0.002 0.000 0.197 283 E C 1.356 177.874 176.600 -0.136 0.000 0.998 283 E CA 1.325 57.669 56.400 -0.094 0.000 0.830 283 E CB -0.381 29.214 29.700 -0.174 0.000 0.751 283 E HN 0.628 nan 8.360 nan 0.000 0.491 284 H N 0.492 119.628 119.070 0.111 0.000 2.547 284 H HA 0.107 4.661 4.556 -0.002 0.000 0.266 284 H C 0.662 176.140 175.328 0.249 0.000 0.988 284 H CA 0.245 56.405 56.048 0.187 0.000 1.147 284 H CB 0.095 29.953 29.762 0.160 0.000 1.365 284 H HN 0.330 nan 8.280 nan 0.000 0.589 285 Q N 0.378 120.320 119.800 0.238 0.000 2.432 285 Q HA 0.333 4.672 4.340 -0.002 0.000 0.264 285 Q C 0.226 176.334 176.000 0.179 0.000 1.035 285 Q CA 0.597 56.527 55.803 0.212 0.000 0.908 285 Q CB 0.695 29.510 28.738 0.128 0.000 1.280 285 Q HN 0.540 nan 8.270 nan 0.000 0.455 286 G N 0.786 109.702 108.800 0.193 0.000 2.369 286 G HA2 -0.014 3.944 3.960 -0.002 0.000 0.295 286 G HA3 -0.014 3.944 3.960 -0.002 0.000 0.295 286 G C -1.402 173.573 174.900 0.125 0.000 1.298 286 G CA -0.705 44.435 45.100 0.067 0.000 0.940 286 G HN 0.528 nan 8.290 nan 0.000 0.536 287 T N 0.960 115.534 114.554 0.034 0.000 2.767 287 T HA 0.644 4.993 4.350 -0.002 0.000 0.284 287 T C -0.981 173.782 174.700 0.104 0.000 0.973 287 T CA 0.197 62.409 62.100 0.187 0.000 0.996 287 T CB 0.756 69.765 68.868 0.235 0.000 0.927 287 T HN 0.405 nan 8.240 nan 0.000 0.456 288 Y N 1.714 122.180 120.300 0.276 0.000 2.509 288 Y HA 0.696 5.244 4.550 -0.002 0.000 0.341 288 Y C -0.332 175.844 175.900 0.459 0.000 1.038 288 Y CA -1.017 57.224 58.100 0.234 0.000 1.089 288 Y CB 1.823 40.408 38.460 0.209 0.000 1.241 288 Y HN 0.889 nan 8.280 nan 0.000 0.468 289 W N 0.807 122.358 121.300 0.419 0.000 3.066 289 W HA 0.641 5.299 4.660 -0.003 0.000 0.330 289 W C -2.429 174.136 176.519 0.078 0.000 1.253 289 W CA -1.608 55.872 57.345 0.224 0.000 1.187 289 W CB 0.562 30.068 29.460 0.075 0.000 1.434 289 W HN 0.694 nan 8.180 nan 0.000 0.572 290 C N 2.755 121.994 119.300 -0.103 0.000 2.379 290 C HA 0.577 5.036 4.460 -0.002 0.000 0.323 290 C C -0.596 174.412 174.990 0.030 0.000 1.262 290 C CA -0.451 58.258 59.018 -0.516 0.000 1.581 290 C CB -0.342 26.629 27.740 -1.281 0.000 2.221 290 C HN 0.786 nan 8.230 nan 0.000 0.497 291 H N 3.766 122.877 119.070 0.070 0.000 2.705 291 H HA 0.586 5.140 4.556 -0.002 0.000 0.291 291 H C -0.570 174.857 175.328 0.165 0.000 1.085 291 H CA 0.044 56.176 56.048 0.140 0.000 1.357 291 H CB 0.763 30.633 29.762 0.181 0.000 1.419 291 H HN 0.521 nan 8.280 nan 0.000 0.462 292 V N 7.803 127.545 119.914 -0.287 0.000 2.427 292 V HA 0.321 4.439 4.120 -0.002 0.000 0.286 292 V C -0.830 175.088 176.094 -0.294 0.000 1.034 292 V CA -0.428 61.690 62.300 -0.304 0.000 0.893 292 V CB 0.226 31.879 31.823 -0.283 0.000 0.982 292 V HN 0.853 nan 8.190 nan 0.000 0.452 293 Y N 3.246 123.339 120.300 -0.345 0.000 2.641 293 Y HA 0.736 5.284 4.550 -0.002 0.000 0.333 293 Y C -0.610 175.267 175.900 -0.039 0.000 1.174 293 Y CA -1.124 56.856 58.100 -0.199 0.000 1.057 293 Y CB 1.225 39.600 38.460 -0.141 0.000 1.322 293 Y HN 0.592 nan 8.280 nan 0.000 0.457 294 N N 0.266 118.960 118.700 -0.010 0.000 3.005 294 N HA 0.354 5.092 4.740 -0.002 0.000 0.242 294 N C -0.660 174.923 175.510 0.123 0.000 1.583 294 N CA 0.184 53.238 53.050 0.007 0.000 0.978 294 N CB 0.013 38.493 38.487 -0.011 0.000 2.453 294 N HN 0.683 nan 8.380 nan 0.000 0.377 295 D N -3.931 116.519 120.400 0.084 0.000 2.556 295 D HA 0.360 4.998 4.640 -0.002 0.000 0.237 295 D C 0.970 177.307 176.300 0.063 0.000 1.296 295 D CA -0.044 54.009 54.000 0.088 0.000 0.807 295 D CB 0.115 40.960 40.800 0.075 0.000 1.084 295 D HN 0.565 nan 8.370 nan 0.000 0.510 296 R N -0.168 120.363 120.500 0.051 0.000 2.342 296 R HA 0.395 4.734 4.340 -0.002 0.000 0.204 296 R C 0.209 176.529 176.300 0.033 0.000 0.882 296 R CA 0.959 57.080 56.100 0.036 0.000 1.041 296 R CB 0.015 30.330 30.300 0.024 0.000 1.188 296 R HN 0.209 nan 8.270 nan 0.000 0.598 297 D N -1.764 118.658 120.400 0.037 0.000 2.671 297 D HA 0.522 5.160 4.640 -0.002 0.000 0.273 297 D C -1.595 174.728 176.300 0.037 0.000 1.264 297 D CA 0.607 54.623 54.000 0.028 0.000 0.788 297 D CB 2.084 42.887 40.800 0.004 0.000 1.324 297 D HN 0.308 nan 8.370 nan 0.000 0.424 298 S N 0.392 116.102 115.700 0.016 0.000 2.550 298 S HA 0.713 5.182 4.470 -0.002 0.000 0.270 298 S C -1.474 173.087 174.600 -0.065 0.000 1.145 298 S CA -0.928 57.247 58.200 -0.043 0.000 0.852 298 S CB 2.006 65.228 63.200 0.036 0.000 1.119 298 S HN 0.476 nan 8.310 nan 0.000 0.465 299 Q N 0.670 120.382 119.800 -0.147 0.000 2.280 299 Q HA 0.276 4.615 4.340 -0.002 0.000 0.259 299 Q C -2.011 173.944 176.000 -0.075 0.000 0.964 299 Q CA -0.344 55.413 55.803 -0.076 0.000 0.844 299 Q CB 1.568 30.271 28.738 -0.058 0.000 1.334 299 Q HN 0.804 nan 8.270 nan 0.000 0.423 300 D N 1.941 122.341 120.400 -0.000 0.000 2.302 300 D HA 0.135 4.773 4.640 -0.002 0.000 0.248 300 D C 0.314 176.625 176.300 0.017 0.000 1.094 300 D CA 0.250 54.279 54.000 0.048 0.000 0.897 300 D CB 1.462 42.237 40.800 -0.041 0.000 1.200 300 D HN 0.629 nan 8.370 nan 0.000 0.429 301 S N 1.930 117.672 115.700 0.070 0.000 2.617 301 S HA 0.162 4.630 4.470 -0.002 0.000 0.259 301 S C 0.319 174.971 174.600 0.087 0.000 1.301 301 S CA -0.640 57.606 58.200 0.078 0.000 0.984 301 S CB 0.930 64.183 63.200 0.087 0.000 0.954 301 S HN 0.187 nan 8.310 nan 0.000 0.572 302 K N 1.159 121.620 120.400 0.101 0.000 2.527 302 K HA 0.073 4.392 4.320 -0.002 0.000 0.278 302 K C -0.133 176.570 176.600 0.172 0.000 0.981 302 K CA 0.667 57.013 56.287 0.098 0.000 1.009 302 K CB 0.167 32.737 32.500 0.116 0.000 0.895 302 K HN 0.477 nan 8.250 nan 0.000 0.493 303 K N 2.547 123.021 120.400 0.124 0.000 2.285 303 K HA 0.159 4.478 4.320 -0.002 0.000 0.286 303 K C -0.363 176.381 176.600 0.240 0.000 1.072 303 K CA -0.622 55.804 56.287 0.231 0.000 0.913 303 K CB 0.637 33.170 32.500 0.055 0.000 1.067 303 K HN 0.402 nan 8.250 nan 0.000 0.479 304 V N 0.071 120.181 119.914 0.328 0.000 2.713 304 V HA 0.446 4.564 4.120 -0.002 0.000 0.307 304 V C -0.308 175.960 176.094 0.289 0.000 1.052 304 V CA -0.888 61.575 62.300 0.272 0.000 0.967 304 V CB 1.681 33.664 31.823 0.266 0.000 1.019 304 V HN 0.588 nan 8.190 nan 0.000 0.459 305 E N 2.731 123.061 120.200 0.217 0.000 2.133 305 E HA 0.576 4.924 4.350 -0.002 0.000 0.274 305 E C -1.016 175.704 176.600 0.199 0.000 0.930 305 E CA -0.481 56.044 56.400 0.209 0.000 0.770 305 E CB 1.458 31.246 29.700 0.146 0.000 1.104 305 E HN 0.651 nan 8.360 nan 0.000 0.403 306 I N 5.462 126.185 120.570 0.255 0.000 2.330 306 I HA 0.302 4.471 4.170 -0.002 0.000 0.286 306 I C -0.369 175.854 176.117 0.176 0.000 1.025 306 I CA -0.675 60.746 61.300 0.202 0.000 1.197 306 I CB 0.422 38.547 38.000 0.208 0.000 1.358 306 I HN 0.494 nan 8.210 nan 0.000 0.467 307 I N 7.442 128.083 120.570 0.119 0.000 2.353 307 I HA 0.337 4.506 4.170 -0.002 0.000 0.293 307 I C 0.148 176.317 176.117 0.087 0.000 0.992 307 I CA -0.027 61.332 61.300 0.098 0.000 1.268 307 I CB 1.168 39.214 38.000 0.076 0.000 1.387 307 I HN 0.312 nan 8.210 nan 0.000 0.478 308 I N 6.135 126.759 120.570 0.090 0.000 2.420 308 I HA 0.405 4.574 4.170 -0.002 0.000 0.282 308 I C -0.513 175.642 176.117 0.064 0.000 1.019 308 I CA 0.015 61.363 61.300 0.080 0.000 1.130 308 I CB 1.143 39.205 38.000 0.104 0.000 1.262 308 I HN 0.597 nan 8.210 nan 0.000 0.454 309 D N 4.329 124.760 120.400 0.051 0.000 3.455 309 D HA 0.521 5.160 4.640 -0.002 0.000 0.320 309 D C -1.360 174.961 176.300 0.035 0.000 1.401 309 D CA -0.139 53.886 54.000 0.042 0.000 0.982 309 D CB 1.359 42.182 40.800 0.039 0.000 1.397 309 D HN 0.515 nan 8.370 nan 0.000 0.607 310 E N 0.000 120.217 120.200 0.029 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 310 E CA 0.000 56.415 56.400 0.024 0.000 0.976 310 E CB 0.000 29.714 29.700 0.023 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440