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 2z38_1_A DATA FIRST_RESID 143 DATA SEQUENCE EFGDLSGIIS RDQFYKMLKH MNDNDcHAVG FFTYDAFITA AKSFPSFGNT DATA SEQUENCE GDLAMRKKEI AAFFGQTSHE TTGGWSGAPD GANTWGYcYK EEIDKSDPHc DATA SEQUENCE DSNNLEWPcA PGKFYYGRGP MMLSWNYNYG PCGRDLGLEL LKNPDVASSD DATA SEQUENCE PVIAFKTAIW FWMTPQAPKP SCHDVITDQW EPSAADISAG RLPGYGVITN DATA SEQUENCE IINGGLEcAG RDVAKVQDRI SFYTRYCGMF GVDPGSNIDc DNQRPFN 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 143 E HA 0.000 nan 4.350 nan 0.000 0.291 143 E C 0.000 176.632 176.600 0.053 0.000 1.382 143 E CA 0.000 56.425 56.400 0.043 0.000 0.976 143 E CB 0.000 29.714 29.700 0.024 0.000 0.812 144 F N 3.028 122.967 119.950 -0.018 0.000 2.602 144 F HA 0.381 4.908 4.527 -0.001 0.000 0.385 144 F C 1.592 177.377 175.800 -0.025 0.000 1.063 144 F CA 2.773 60.762 58.000 -0.018 0.000 1.233 144 F CB 0.522 39.515 39.000 -0.012 0.000 1.067 144 F HN 0.331 nan 8.300 nan 0.000 0.564 145 G N 3.584 111.888 108.800 -0.827 0.000 2.213 145 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 145 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 145 G C -0.135 174.571 174.900 -0.324 0.000 0.991 145 G CA 0.035 44.789 45.100 -0.577 0.000 0.629 145 G HN 0.822 nan 8.290 nan 0.000 0.517 146 D N 0.892 121.146 120.400 -0.243 0.000 2.317 146 D HA 0.410 5.050 4.640 -0.000 0.000 0.252 146 D C 1.577 177.769 176.300 -0.181 0.000 1.174 146 D CA -0.374 53.516 54.000 -0.184 0.000 0.866 146 D CB 0.591 41.326 40.800 -0.109 0.000 1.127 146 D HN 0.223 nan 8.370 nan 0.000 0.467 147 L N 2.972 124.079 121.223 -0.193 0.000 2.612 147 L HA -0.021 4.318 4.340 -0.000 0.000 0.230 147 L C 2.095 178.950 176.870 -0.024 0.000 1.140 147 L CA 0.013 54.774 54.840 -0.132 0.000 0.896 147 L CB -0.159 41.818 42.059 -0.138 0.000 1.065 147 L HN 0.351 nan 8.230 nan 0.000 0.447 148 S N -0.927 114.767 115.700 -0.011 0.000 2.515 148 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 148 S C 1.889 176.548 174.600 0.099 0.000 0.987 148 S CA 0.692 58.961 58.200 0.114 0.000 0.936 148 S CB -0.292 62.985 63.200 0.127 0.000 0.766 148 S HN 0.435 nan 8.310 nan 0.000 0.528 149 G N 1.930 110.756 108.800 0.042 0.000 2.623 149 G HA2 0.199 4.159 3.960 -0.000 0.000 0.214 149 G HA3 0.199 4.159 3.960 -0.000 0.000 0.214 149 G C 1.274 176.202 174.900 0.047 0.000 1.138 149 G CA 0.658 45.781 45.100 0.037 0.000 0.794 149 G HN 0.785 nan 8.290 nan 0.000 0.535 150 I N -3.418 117.183 120.570 0.052 0.000 4.456 150 I HA 0.560 4.730 4.170 -0.000 0.000 0.329 150 I C 0.106 176.313 176.117 0.150 0.000 1.313 150 I CA -0.317 61.018 61.300 0.057 0.000 1.205 150 I CB 0.822 38.806 38.000 -0.028 0.000 1.179 150 I HN -0.056 nan 8.210 nan 0.000 0.419 151 I N 2.704 123.392 120.570 0.197 0.000 2.478 151 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 151 I C -0.103 176.200 176.117 0.310 0.000 1.042 151 I CA -0.470 61.021 61.300 0.317 0.000 1.067 151 I CB 1.826 40.052 38.000 0.377 0.000 1.233 151 I HN 0.292 nan 8.210 nan 0.000 0.431 152 S N 5.927 121.728 115.700 0.168 0.000 2.693 152 S HA 0.492 4.962 4.470 -0.000 0.000 0.276 152 S C 1.042 175.477 174.600 -0.274 0.000 1.192 152 S CA -0.635 57.553 58.200 -0.019 0.000 0.994 152 S CB 1.870 65.042 63.200 -0.046 0.000 1.012 152 S HN 0.791 nan 8.310 nan 0.000 0.550 153 R N 0.336 120.410 120.500 -0.710 0.000 2.091 153 R HA -0.121 4.218 4.340 -0.000 0.000 0.238 153 R C 1.809 178.049 176.300 -0.101 0.000 1.136 153 R CA 1.938 57.655 56.100 -0.639 0.000 0.959 153 R CB -0.681 29.349 30.300 -0.450 0.000 0.856 153 R HN 0.874 nan 8.270 nan 0.000 0.437 154 D N 0.375 120.718 120.400 -0.095 0.000 2.106 154 D HA -0.210 4.429 4.640 -0.000 0.000 0.191 154 D C 1.852 178.112 176.300 -0.067 0.000 0.997 154 D CA 1.635 55.609 54.000 -0.043 0.000 0.834 154 D CB 0.101 40.862 40.800 -0.064 0.000 0.956 154 D HN 0.225 nan 8.370 nan 0.000 0.448 155 Q N -1.151 118.585 119.800 -0.107 0.000 2.050 155 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 155 Q C 2.121 177.970 176.000 -0.252 0.000 0.980 155 Q CA 1.201 56.888 55.803 -0.193 0.000 0.840 155 Q CB -0.310 28.314 28.738 -0.190 0.000 0.898 155 Q HN 0.402 nan 8.270 nan 0.000 0.424 156 F N -0.096 119.625 119.950 -0.381 0.000 2.095 156 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 156 F C 1.492 176.932 175.800 -0.600 0.000 1.104 156 F CA 1.487 59.132 58.000 -0.593 0.000 1.232 156 F CB -0.079 38.619 39.000 -0.503 0.000 0.987 156 F HN 0.041 nan 8.300 nan 0.000 0.475 157 Y N 0.100 120.361 120.300 -0.064 0.000 2.519 157 Y HA 0.012 4.561 4.550 -0.002 0.000 0.287 157 Y C 2.305 178.069 175.900 -0.226 0.000 1.128 157 Y CA 0.903 58.918 58.100 -0.142 0.000 1.282 157 Y CB -0.638 37.809 38.460 -0.022 0.000 1.027 157 Y HN 0.066 nan 8.280 nan 0.000 0.551 158 K N 0.275 120.606 120.400 -0.114 0.000 2.031 158 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 158 K C 1.857 178.334 176.600 -0.204 0.000 1.049 158 K CA 1.253 57.447 56.287 -0.156 0.000 0.939 158 K CB -0.131 32.276 32.500 -0.154 0.000 0.717 158 K HN 0.216 nan 8.250 nan 0.000 0.438 159 M N 0.702 120.109 119.600 -0.321 0.000 2.065 159 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 159 M C 0.862 177.018 176.300 -0.241 0.000 1.069 159 M CA 1.455 56.562 55.300 -0.320 0.000 1.110 159 M CB -0.092 32.012 32.600 -0.826 0.000 1.328 159 M HN 0.060 nan 8.290 nan 0.000 0.405 160 L N 1.443 122.402 121.223 -0.440 0.000 2.923 160 L HA 0.146 4.486 4.340 -0.000 0.000 0.231 160 L C 1.306 178.047 176.870 -0.214 0.000 1.300 160 L CA -0.370 54.267 54.840 -0.339 0.000 1.184 160 L CB -0.417 41.272 42.059 -0.618 0.000 1.511 160 L HN 0.297 nan 8.230 nan 0.000 0.448 161 K N -1.858 118.391 120.400 -0.252 0.000 2.432 161 K HA -0.041 4.279 4.320 -0.000 0.000 0.196 161 K C 1.022 177.261 176.600 -0.603 0.000 1.038 161 K CA 0.831 56.896 56.287 -0.370 0.000 0.986 161 K CB 0.125 32.378 32.500 -0.411 0.000 0.782 161 K HN 0.438 nan 8.250 nan 0.000 0.485 162 H N 0.666 119.497 119.070 -0.398 0.000 2.755 162 H HA 0.164 4.720 4.556 0.001 0.000 0.273 162 H C 1.781 176.924 175.328 -0.308 0.000 1.055 162 H CA 0.547 56.234 56.048 -0.602 0.000 1.191 162 H CB 0.431 29.219 29.762 -1.623 0.000 1.536 162 H HN 0.394 nan 8.280 nan 0.000 0.529 163 M N -0.384 119.202 119.600 -0.023 0.000 2.296 163 M HA -0.011 4.469 4.480 -0.000 0.000 0.265 163 M C 0.358 176.743 176.300 0.142 0.000 1.064 163 M CA 1.485 56.865 55.300 0.133 0.000 1.109 163 M CB 0.029 32.770 32.600 0.235 0.000 1.396 163 M HN -0.165 nan 8.290 nan 0.000 0.430 164 N N 1.153 119.905 118.700 0.088 0.000 2.268 164 N HA 0.128 4.868 4.740 -0.000 0.000 0.204 164 N C -0.936 174.597 175.510 0.037 0.000 1.124 164 N CA 0.061 53.157 53.050 0.077 0.000 0.838 164 N CB -0.023 38.501 38.487 0.061 0.000 0.994 164 N HN 0.414 nan 8.380 nan 0.000 0.489 165 D N -0.171 120.250 120.400 0.035 0.000 2.341 165 D HA 0.026 4.665 4.640 -0.000 0.000 0.245 165 D C 1.312 177.653 176.300 0.068 0.000 1.106 165 D CA -0.109 53.929 54.000 0.063 0.000 0.905 165 D CB 0.799 41.666 40.800 0.111 0.000 1.202 165 D HN -0.032 nan 8.370 nan 0.000 0.426 166 N N 0.912 119.650 118.700 0.062 0.000 2.272 166 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 166 N C 0.637 176.149 175.510 0.004 0.000 1.014 166 N CA 1.128 54.195 53.050 0.028 0.000 0.870 166 N CB 0.173 38.678 38.487 0.031 0.000 0.975 166 N HN 0.305 nan 8.380 nan 0.000 0.433 167 D N -0.643 119.809 120.400 0.087 0.000 2.312 167 D HA -0.020 4.619 4.640 -0.000 0.000 0.211 167 D C 0.400 176.675 176.300 -0.041 0.000 0.964 167 D CA 0.318 54.367 54.000 0.082 0.000 0.877 167 D CB -0.235 40.737 40.800 0.287 0.000 0.924 167 D HN 0.275 nan 8.370 nan 0.000 0.515 168 c N -0.329 118.264 118.600 -0.011 0.000 2.411 168 c HA 0.230 4.800 4.570 -0.000 0.000 0.358 168 c C 1.748 175.591 174.090 -0.412 0.000 1.349 168 c CA -0.611 55.639 56.329 -0.131 0.000 2.326 168 c CB 0.735 43.305 42.510 0.100 0.000 2.166 168 c HN 0.424 nan 8.230 nan 0.000 0.609 169 H N -0.343 118.644 119.070 -0.139 0.000 2.893 169 H HA 0.262 4.818 4.556 -0.000 0.000 0.270 169 H C 0.593 175.885 175.328 -0.061 0.000 1.095 169 H CA 0.623 56.593 56.048 -0.130 0.000 1.186 169 H CB 0.378 29.989 29.762 -0.253 0.000 1.562 169 H HN 0.621 nan 8.280 nan 0.000 0.536 170 A N 1.523 124.391 122.820 0.080 0.000 2.959 170 A HA 0.338 4.658 4.320 -0.000 0.000 0.280 170 A C 0.155 177.830 177.584 0.152 0.000 0.953 170 A CA -0.306 51.770 52.037 0.066 0.000 1.047 170 A CB -0.064 18.961 19.000 0.041 0.000 1.147 170 A HN -0.006 nan 8.150 nan 0.000 0.489 171 V N 0.769 120.750 119.914 0.111 0.000 2.557 171 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 171 V C 1.712 177.899 176.094 0.155 0.000 1.026 171 V CA 1.903 64.278 62.300 0.126 0.000 1.137 171 V CB 0.141 32.005 31.823 0.068 0.000 0.917 171 V HN 1.529 nan 8.190 nan 0.000 0.484 172 G N 4.305 113.221 108.800 0.194 0.000 2.189 172 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 172 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 172 G C 0.546 175.571 174.900 0.208 0.000 0.975 172 G CA 0.800 46.012 45.100 0.187 0.000 0.644 172 G HN 0.790 nan 8.290 nan 0.000 0.537 173 F N 0.687 120.664 119.950 0.046 0.000 2.094 173 F HA 0.478 5.005 4.527 0.001 0.000 0.291 173 F C 1.177 176.966 175.800 -0.019 0.000 1.109 173 F CA 0.347 58.285 58.000 -0.103 0.000 1.221 173 F CB -0.078 38.697 39.000 -0.374 0.000 1.014 173 F HN 0.015 nan 8.300 nan 0.000 0.473 174 F N 1.763 121.906 119.950 0.323 0.000 2.445 174 F HA 0.314 4.841 4.527 -0.001 0.000 0.359 174 F C 0.661 176.759 175.800 0.496 0.000 1.101 174 F CA -0.394 57.832 58.000 0.375 0.000 1.177 174 F CB 0.141 39.492 39.000 0.584 0.000 1.110 174 F HN -0.084 nan 8.300 nan 0.000 0.522 175 T N -0.036 114.890 114.554 0.620 0.000 2.924 175 T HA 0.251 4.601 4.350 -0.000 0.000 0.291 175 T C 0.600 175.374 174.700 0.125 0.000 1.045 175 T CA -0.608 61.761 62.100 0.449 0.000 1.015 175 T CB 1.072 70.100 68.868 0.268 0.000 1.103 175 T HN 0.535 nan 8.240 nan 0.000 0.496 176 Y N 1.362 121.396 120.300 -0.444 0.000 2.165 176 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 176 Y C 1.865 177.528 175.900 -0.396 0.000 1.155 176 Y CA 2.155 59.627 58.100 -1.047 0.000 1.164 176 Y CB -0.468 37.500 38.460 -0.821 0.000 0.978 176 Y HN 0.763 nan 8.280 nan 0.000 0.513 177 D N -0.040 120.315 120.400 -0.074 0.000 2.149 177 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 177 D C 2.260 178.479 176.300 -0.135 0.000 0.990 177 D CA 1.499 55.440 54.000 -0.099 0.000 0.839 177 D CB -0.496 40.321 40.800 0.028 0.000 0.948 177 D HN 0.492 nan 8.370 nan 0.000 0.460 178 A N -0.041 122.768 122.820 -0.019 0.000 1.902 178 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 178 A C 2.091 179.657 177.584 -0.030 0.000 1.181 178 A CA 0.998 53.088 52.037 0.087 0.000 0.623 178 A CB -0.962 18.217 19.000 0.298 0.000 0.818 178 A HN 0.293 nan 8.150 nan 0.000 0.443 179 F N 1.027 120.664 119.950 -0.522 0.000 2.069 179 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 179 F C 1.970 177.430 175.800 -0.566 0.000 1.113 179 F CA 1.579 58.975 58.000 -1.006 0.000 1.214 179 F CB -0.193 38.134 39.000 -1.123 0.000 0.978 179 F HN 0.145 nan 8.300 nan 0.000 0.474 180 I N 0.282 120.414 120.570 -0.730 0.000 2.163 180 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 180 I C 2.338 178.187 176.117 -0.446 0.000 1.085 180 I CA 1.850 62.749 61.300 -0.669 0.000 1.347 180 I CB -1.928 35.727 38.000 -0.576 0.000 1.044 180 I HN 0.203 nan 8.210 nan 0.000 0.408 181 T N 1.413 115.787 114.554 -0.301 0.000 2.708 181 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 181 T C 2.078 176.686 174.700 -0.154 0.000 1.037 181 T CA 1.657 63.651 62.100 -0.176 0.000 1.146 181 T CB -0.349 68.463 68.868 -0.094 0.000 0.865 181 T HN 0.462 nan 8.240 nan 0.000 0.435 182 A N 1.544 124.273 122.820 -0.152 0.000 1.908 182 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 182 A C 2.655 180.187 177.584 -0.087 0.000 1.181 182 A CA 1.981 53.989 52.037 -0.048 0.000 0.627 182 A CB -1.172 17.857 19.000 0.048 0.000 0.818 182 A HN 0.521 nan 8.150 nan 0.000 0.445 183 A N -0.353 122.256 122.820 -0.351 0.000 1.972 183 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 183 A C 2.041 179.562 177.584 -0.105 0.000 1.169 183 A CA 1.787 53.659 52.037 -0.276 0.000 0.635 183 A CB -0.445 18.235 19.000 -0.534 0.000 0.810 183 A HN 0.564 nan 8.150 nan 0.000 0.446 184 K N 0.002 120.307 120.400 -0.159 0.000 2.281 184 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 184 K C 1.840 178.377 176.600 -0.104 0.000 1.046 184 K CA 1.284 57.498 56.287 -0.122 0.000 0.938 184 K CB -0.124 32.303 32.500 -0.123 0.000 0.737 184 K HN 0.401 nan 8.250 nan 0.000 0.458 185 S N -0.033 115.594 115.700 -0.120 0.000 2.561 185 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 185 S C -0.070 174.144 174.600 -0.644 0.000 0.977 185 S CA 0.561 58.562 58.200 -0.330 0.000 0.926 185 S CB 0.097 63.075 63.200 -0.371 0.000 0.769 185 S HN 0.141 nan 8.310 nan 0.000 0.533 186 F N 0.420 120.328 119.950 -0.070 0.000 2.622 186 F HA 0.363 4.889 4.527 -0.001 0.000 0.338 186 F C -2.170 173.616 175.800 -0.024 0.000 1.334 186 F CA -2.082 55.887 58.000 -0.052 0.000 1.179 186 F CB 1.158 40.092 39.000 -0.110 0.000 1.471 186 F HN -0.082 nan 8.300 nan 0.000 0.576 187 P HA -0.196 nan 4.420 nan 0.000 0.216 187 P C 1.646 178.986 177.300 0.067 0.000 1.154 187 P CA 1.616 64.752 63.100 0.061 0.000 0.865 187 P CB 0.292 32.120 31.700 0.213 0.000 0.789 188 S N -1.745 114.039 115.700 0.140 0.000 2.447 188 S HA -0.068 4.401 4.470 -0.000 0.000 0.233 188 S C 0.647 175.333 174.600 0.143 0.000 1.006 188 S CA 0.048 58.339 58.200 0.152 0.000 0.957 188 S CB -0.926 62.349 63.200 0.125 0.000 0.773 188 S HN 0.100 nan 8.310 nan 0.000 0.507 189 F N 2.596 122.505 119.950 -0.068 0.000 2.571 189 F HA 0.394 4.921 4.527 0.000 0.000 0.384 189 F C 1.336 177.107 175.800 -0.048 0.000 1.058 189 F CA 0.212 58.187 58.000 -0.042 0.000 1.200 189 F CB -0.222 38.696 39.000 -0.137 0.000 1.077 189 F HN 0.254 nan 8.300 nan 0.000 0.558 190 G N 4.506 112.960 108.800 -0.578 0.000 2.166 190 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 190 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 190 G C 0.491 175.242 174.900 -0.249 0.000 0.986 190 G CA 0.469 45.259 45.100 -0.518 0.000 0.683 190 G HN 0.724 nan 8.290 nan 0.000 0.527 191 N N -0.096 118.534 118.700 -0.117 0.000 2.387 191 N HA 0.123 4.863 4.740 -0.000 0.000 0.259 191 N C -0.515 175.061 175.510 0.111 0.000 1.369 191 N CA 0.176 53.196 53.050 -0.051 0.000 0.867 191 N CB 1.117 39.468 38.487 -0.226 0.000 1.341 191 N HN 0.251 nan 8.380 nan 0.000 0.495 192 T N 0.325 114.946 114.554 0.112 0.000 2.792 192 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 192 T C 0.534 175.277 174.700 0.072 0.000 0.990 192 T CA -0.155 62.027 62.100 0.137 0.000 0.960 192 T CB 2.030 71.017 68.868 0.199 0.000 0.939 192 T HN 0.432 nan 8.240 nan 0.000 0.439 193 G N 3.961 112.802 108.800 0.068 0.000 2.698 193 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.225 193 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.225 193 G C -0.661 174.263 174.900 0.041 0.000 1.345 193 G CA -0.310 44.817 45.100 0.046 0.000 0.871 193 G HN 0.920 nan 8.290 nan 0.000 0.540 194 D N -0.801 119.618 120.400 0.032 0.000 2.414 194 D HA 0.428 5.068 4.640 -0.000 0.000 0.251 194 D C 1.835 178.145 176.300 0.016 0.000 1.252 194 D CA -0.133 53.884 54.000 0.027 0.000 0.999 194 D CB 0.228 41.044 40.800 0.026 0.000 1.093 194 D HN 0.883 nan 8.370 nan 0.000 0.515 195 L N 0.363 121.593 121.223 0.013 0.000 2.043 195 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 195 L C 2.208 179.071 176.870 -0.012 0.000 1.075 195 L CA 2.635 57.475 54.840 -0.001 0.000 0.752 195 L CB -1.258 40.806 42.059 0.009 0.000 0.891 195 L HN 0.588 nan 8.230 nan 0.000 0.432 196 A N -0.923 121.900 122.820 0.006 0.000 1.930 196 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 196 A C 2.412 180.000 177.584 0.007 0.000 1.175 196 A CA 1.965 54.008 52.037 0.010 0.000 0.627 196 A CB -0.665 18.352 19.000 0.028 0.000 0.815 196 A HN 0.610 nan 8.150 nan 0.000 0.443 197 M N -0.687 118.921 119.600 0.014 0.000 2.117 197 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 197 M C 2.231 178.527 176.300 -0.006 0.000 1.065 197 M CA 1.618 56.932 55.300 0.024 0.000 1.114 197 M CB -0.132 32.486 32.600 0.030 0.000 1.361 197 M HN 0.389 nan 8.290 nan 0.000 0.408 198 R N 0.160 120.635 120.500 -0.043 0.000 2.073 198 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 198 R C 2.165 178.352 176.300 -0.187 0.000 1.134 198 R CA 1.816 57.852 56.100 -0.106 0.000 0.952 198 R CB -0.331 29.904 30.300 -0.108 0.000 0.850 198 R HN 0.417 nan 8.270 nan 0.000 0.433 199 K N 0.644 120.917 120.400 -0.211 0.000 2.097 199 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 199 K C 2.092 178.526 176.600 -0.275 0.000 1.050 199 K CA 1.067 57.097 56.287 -0.427 0.000 0.938 199 K CB -0.045 32.225 32.500 -0.383 0.000 0.718 199 K HN 0.069 nan 8.250 nan 0.000 0.442 200 K N 1.677 122.048 120.400 -0.048 0.000 2.057 200 K HA -0.240 4.079 4.320 -0.000 0.000 0.207 200 K C 2.093 178.822 176.600 0.215 0.000 1.049 200 K CA 1.713 58.076 56.287 0.128 0.000 0.931 200 K CB 0.052 32.647 32.500 0.159 0.000 0.714 200 K HN 0.136 nan 8.250 nan 0.000 0.440 201 E N 0.635 120.910 120.200 0.125 0.000 2.077 201 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 201 E C 1.983 178.648 176.600 0.108 0.000 0.989 201 E CA 1.417 57.937 56.400 0.201 0.000 0.800 201 E CB -0.101 29.669 29.700 0.117 0.000 0.746 201 E HN 0.375 nan 8.360 nan 0.000 0.452 202 I N 1.010 121.529 120.570 -0.084 0.000 2.208 202 I HA -0.281 3.888 4.170 -0.000 0.000 0.245 202 I C 2.599 178.915 176.117 0.332 0.000 1.097 202 I CA 1.088 62.396 61.300 0.014 0.000 1.363 202 I CB -0.394 37.529 38.000 -0.128 0.000 1.051 202 I HN 0.220 nan 8.210 nan 0.000 0.413 203 A N 0.719 123.730 122.820 0.318 0.000 1.902 203 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 203 A C 2.545 180.571 177.584 0.736 0.000 1.181 203 A CA 1.878 54.279 52.037 0.607 0.000 0.623 203 A CB -0.808 18.524 19.000 0.554 0.000 0.818 203 A HN 0.439 nan 8.150 nan 0.000 0.443 204 A N -1.159 122.051 122.820 0.650 0.000 1.902 204 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 204 A C 2.066 179.890 177.584 0.399 0.000 1.181 204 A CA 1.575 53.956 52.037 0.575 0.000 0.623 204 A CB -0.715 18.672 19.000 0.644 0.000 0.818 204 A HN 0.715 nan 8.150 nan 0.000 0.443 205 F N -0.425 119.411 119.950 -0.191 0.000 2.102 205 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 205 F C 1.850 177.478 175.800 -0.286 0.000 1.105 205 F CA 1.722 59.248 58.000 -0.791 0.000 1.239 205 F CB -0.353 38.091 39.000 -0.927 0.000 0.991 205 F HN 0.190 nan 8.300 nan 0.000 0.474 206 F N 0.813 120.840 119.950 0.130 0.000 2.234 206 F HA 0.025 4.552 4.527 0.000 0.000 0.299 206 F C 2.653 178.634 175.800 0.302 0.000 1.087 206 F CA 1.276 59.314 58.000 0.063 0.000 1.340 206 F CB -1.369 37.533 39.000 -0.164 0.000 1.031 206 F HN 0.075 nan 8.300 nan 0.000 0.500 207 G N -0.702 108.498 108.800 0.666 0.000 2.421 207 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 207 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 207 G C 1.630 176.760 174.900 0.383 0.000 1.171 207 G CA 0.543 46.003 45.100 0.600 0.000 0.775 207 G HN 0.218 nan 8.290 nan 0.000 0.543 208 Q N 0.264 120.239 119.800 0.292 0.000 2.083 208 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 208 Q C 2.980 178.964 176.000 -0.026 0.000 0.969 208 Q CA 1.919 57.811 55.803 0.149 0.000 0.838 208 Q CB -0.898 27.929 28.738 0.149 0.000 0.900 208 Q HN 0.675 nan 8.270 nan 0.000 0.436 209 T N -1.718 112.695 114.554 -0.235 0.000 2.904 209 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 209 T C 2.167 176.666 174.700 -0.334 0.000 1.059 209 T CA 1.265 63.131 62.100 -0.391 0.000 1.137 209 T CB -0.163 68.306 68.868 -0.664 0.000 0.879 209 T HN -0.000 nan 8.240 nan 0.000 0.467 210 S N 1.022 116.633 115.700 -0.149 0.000 2.368 210 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 210 S C 1.840 176.119 174.600 -0.534 0.000 1.030 210 S CA 1.554 59.517 58.200 -0.394 0.000 0.999 210 S CB -0.545 62.154 63.200 -0.834 0.000 0.844 210 S HN 0.857 nan 8.310 nan 0.000 0.459 211 H N 1.631 120.490 119.070 -0.352 0.000 2.357 211 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 211 H C 2.002 177.327 175.328 -0.006 0.000 1.082 211 H CA 1.661 57.722 56.048 0.023 0.000 1.342 211 H CB -0.103 29.770 29.762 0.185 0.000 1.389 211 H HN 0.168 nan 8.280 nan 0.000 0.511 212 E N -0.335 119.770 120.200 -0.158 0.000 2.209 212 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 212 E C 1.685 178.142 176.600 -0.238 0.000 0.993 212 E CA 1.734 58.006 56.400 -0.213 0.000 0.819 212 E CB -0.295 29.291 29.700 -0.190 0.000 0.745 212 E HN 0.768 nan 8.360 nan 0.000 0.477 213 T N -2.737 111.673 114.554 -0.240 0.000 3.129 213 T HA 0.112 4.461 4.350 -0.000 0.000 0.267 213 T C 0.782 175.552 174.700 0.118 0.000 1.018 213 T CA -0.200 61.832 62.100 -0.114 0.000 0.903 213 T CB 0.265 68.918 68.868 -0.360 0.000 1.067 213 T HN -0.140 nan 8.240 nan 0.000 0.549 214 T N 1.063 115.669 114.554 0.087 0.000 2.930 214 T HA 0.454 4.804 4.350 -0.000 0.000 0.306 214 T C 1.236 176.209 174.700 0.456 0.000 1.045 214 T CA 0.308 62.587 62.100 0.299 0.000 1.134 214 T CB 0.459 69.557 68.868 0.383 0.000 0.961 214 T HN 0.423 nan 8.240 nan 0.000 0.545 215 G N 2.896 112.026 108.800 0.550 0.000 3.453 215 G HA2 0.449 4.409 3.960 -0.000 0.000 0.263 215 G HA3 0.449 4.409 3.960 -0.000 0.000 0.263 215 G C 0.664 175.825 174.900 0.434 0.000 1.060 215 G CA 0.021 45.461 45.100 0.567 0.000 0.793 215 G HN 0.973 nan 8.290 nan 0.000 0.532 216 G N 0.029 109.043 108.800 0.356 0.000 2.636 216 G HA2 0.436 4.395 3.960 -0.000 0.000 0.246 216 G HA3 0.436 4.395 3.960 -0.000 0.000 0.246 216 G C -0.356 174.618 174.900 0.124 0.000 1.216 216 G CA -0.337 44.772 45.100 0.014 0.000 0.854 216 G HN 0.577 nan 8.290 nan 0.000 0.572 217 W N -1.168 119.979 121.300 -0.254 0.000 3.025 217 W HA 0.626 5.286 4.660 0.000 0.000 0.343 217 W C -0.231 176.202 176.519 -0.144 0.000 1.246 217 W CA -1.148 56.093 57.345 -0.172 0.000 1.178 217 W CB 1.022 30.360 29.460 -0.202 0.000 1.463 217 W HN 0.628 nan 8.180 nan 0.000 0.578 218 S N 1.496 117.261 115.700 0.109 0.000 2.506 218 S HA 0.400 4.869 4.470 -0.000 0.000 0.291 218 S C 1.133 175.734 174.600 0.001 0.000 1.230 218 S CA 1.583 59.792 58.200 0.015 0.000 1.107 218 S CB -0.688 62.547 63.200 0.058 0.000 0.942 218 S HN 2.076 nan 8.310 nan 0.000 0.502 219 G N 3.139 111.855 108.800 -0.141 0.000 2.132 219 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.234 219 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.234 219 G C 0.287 175.010 174.900 -0.295 0.000 0.989 219 G CA -0.023 45.004 45.100 -0.122 0.000 0.676 219 G HN 1.421 nan 8.290 nan 0.000 0.522 220 A N 0.462 122.768 122.820 -0.858 0.000 2.520 220 A HA 0.553 4.872 4.320 -0.000 0.000 0.235 220 A C -1.163 176.141 177.584 -0.466 0.000 1.065 220 A CA -0.180 51.013 52.037 -1.408 0.000 0.764 220 A CB -0.047 17.578 19.000 -2.291 0.000 1.002 220 A HN 0.223 nan 8.150 nan 0.000 0.502 221 P HA 0.032 nan 4.420 nan 0.000 0.258 221 P C -0.241 177.182 177.300 0.204 0.000 1.172 221 P CA 0.965 64.122 63.100 0.095 0.000 0.762 221 P CB 0.190 32.015 31.700 0.209 0.000 0.764 222 D N 1.378 121.860 120.400 0.136 0.000 2.978 222 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 222 D C 0.672 177.015 176.300 0.071 0.000 1.093 222 D CA 2.144 56.217 54.000 0.123 0.000 1.006 222 D CB -1.640 39.278 40.800 0.196 0.000 1.116 222 D HN 0.829 nan 8.370 nan 0.000 0.419 223 G N -0.654 108.159 108.800 0.021 0.000 2.712 223 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 223 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 223 G C 0.845 175.732 174.900 -0.022 0.000 1.181 223 G CA 0.257 45.327 45.100 -0.051 0.000 0.762 223 G HN 0.784 nan 8.290 nan 0.000 0.641 224 A N 1.136 123.862 122.820 -0.156 0.000 2.024 224 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 224 A C 2.102 179.602 177.584 -0.141 0.000 1.164 224 A CA 2.263 54.209 52.037 -0.152 0.000 0.643 224 A CB -0.431 18.453 19.000 -0.195 0.000 0.806 224 A HN 1.954 nan 8.150 nan 0.000 0.451 225 N N 0.070 118.575 118.700 -0.326 0.000 2.501 225 N HA -0.056 4.684 4.740 -0.000 0.000 0.195 225 N C 0.714 176.178 175.510 -0.077 0.000 1.213 225 N CA 1.412 54.038 53.050 -0.708 0.000 0.864 225 N CB -0.912 37.197 38.487 -0.631 0.000 0.999 225 N HN 0.434 nan 8.380 nan 0.000 0.454 226 T N -6.464 108.207 114.554 0.196 0.000 3.085 226 T HA 0.199 4.548 4.350 -0.000 0.000 0.264 226 T C -0.004 174.835 174.700 0.232 0.000 1.019 226 T CA -0.566 61.681 62.100 0.246 0.000 0.910 226 T CB -0.662 68.288 68.868 0.136 0.000 1.059 226 T HN 0.195 nan 8.240 nan 0.000 0.542 227 W N 2.372 123.908 121.300 0.394 0.000 3.015 227 W HA 0.644 5.304 4.660 0.001 0.000 0.429 227 W C 1.195 177.951 176.519 0.395 0.000 0.976 227 W CA -1.228 56.319 57.345 0.337 0.000 2.086 227 W CB 0.051 29.606 29.460 0.158 0.000 1.125 227 W HN 0.367 nan 8.180 nan 0.000 0.721 228 G N -0.832 108.270 108.800 0.502 0.000 2.614 228 G HA2 0.077 4.037 3.960 -0.000 0.000 0.239 228 G HA3 0.077 4.037 3.960 -0.000 0.000 0.239 228 G C -0.417 174.695 174.900 0.354 0.000 1.240 228 G CA 0.136 45.372 45.100 0.226 0.000 0.842 228 G HN 0.376 nan 8.290 nan 0.000 0.584 229 Y N -1.480 118.823 120.300 0.006 0.000 4.272 229 Y HA -0.223 4.328 4.550 0.001 0.000 0.232 229 Y C 2.043 178.080 175.900 0.228 0.000 1.149 229 Y CA 0.121 58.240 58.100 0.032 0.000 1.961 229 Y CB -1.881 36.526 38.460 -0.088 0.000 1.611 229 Y HN 0.595 nan 8.280 nan 0.000 0.682 230 c N -0.586 118.200 118.600 0.310 0.000 2.495 230 c HA 0.142 4.712 4.570 -0.000 0.000 0.275 230 c C 0.859 174.933 174.090 -0.027 0.000 1.392 230 c CA 0.534 56.985 56.329 0.202 0.000 1.766 230 c CB -0.678 41.995 42.510 0.272 0.000 1.933 230 c HN 0.348 nan 8.230 nan 0.000 0.519 231 Y N 0.201 120.648 120.300 0.245 0.000 2.485 231 Y HA 0.373 4.923 4.550 -0.000 0.000 0.345 231 Y C 0.949 176.963 175.900 0.190 0.000 0.998 231 Y CA -0.682 57.514 58.100 0.159 0.000 1.059 231 Y CB 1.131 39.609 38.460 0.030 0.000 1.234 231 Y HN 0.093 nan 8.280 nan 0.000 0.461 232 K N -0.028 120.521 120.400 0.249 0.000 2.360 232 K HA 0.267 4.587 4.320 -0.000 0.000 0.196 232 K C -0.515 176.123 176.600 0.064 0.000 1.049 232 K CA 0.202 56.586 56.287 0.163 0.000 1.049 232 K CB 0.788 33.036 32.500 -0.420 0.000 0.881 232 K HN 0.750 nan 8.250 nan 0.000 0.542 233 E N 0.590 120.818 120.200 0.047 0.000 2.445 233 E HA 0.190 4.540 4.350 -0.000 0.000 0.279 233 E C -1.503 175.051 176.600 -0.076 0.000 1.018 233 E CA -1.084 55.326 56.400 0.017 0.000 0.816 233 E CB 1.024 30.752 29.700 0.045 0.000 1.356 233 E HN 0.109 nan 8.360 nan 0.000 0.462 234 E N 0.701 120.832 120.200 -0.115 0.000 2.442 234 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 234 E C 0.462 176.853 176.600 -0.348 0.000 1.004 234 E CA 0.150 56.411 56.400 -0.231 0.000 0.928 234 E CB 0.570 30.156 29.700 -0.190 0.000 0.937 234 E HN 0.534 nan 8.360 nan 0.000 0.446 235 I N 2.075 122.434 120.570 -0.353 0.000 2.286 235 I HA -0.147 4.022 4.170 -0.000 0.000 0.245 235 I C 0.982 176.913 176.117 -0.309 0.000 1.104 235 I CA 0.612 61.708 61.300 -0.340 0.000 1.397 235 I CB -0.036 37.742 38.000 -0.370 0.000 1.072 235 I HN 0.537 nan 8.210 nan 0.000 0.417 236 D N 1.543 121.778 120.400 -0.274 0.000 2.339 236 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 236 D C 0.278 176.385 176.300 -0.322 0.000 1.183 236 D CA 0.182 54.044 54.000 -0.230 0.000 0.859 236 D CB 0.704 41.425 40.800 -0.132 0.000 1.067 236 D HN 0.085 nan 8.370 nan 0.000 0.484 237 K N 1.467 121.621 120.400 -0.410 0.000 2.399 237 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 237 K C 1.393 177.855 176.600 -0.230 0.000 1.023 237 K CA -0.013 55.897 56.287 -0.627 0.000 1.127 237 K CB 0.470 32.451 32.500 -0.864 0.000 0.856 237 K HN 0.331 nan 8.250 nan 0.000 0.514 238 S N -0.022 115.633 115.700 -0.074 0.000 2.496 238 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 238 S C 0.582 175.333 174.600 0.252 0.000 0.996 238 S CA 0.212 58.449 58.200 0.062 0.000 0.927 238 S CB -0.014 63.190 63.200 0.007 0.000 0.774 238 S HN 0.130 nan 8.310 nan 0.000 0.524 239 D N 2.329 122.874 120.400 0.241 0.000 2.274 239 D HA 0.407 5.046 4.640 -0.000 0.000 0.239 239 D C -2.126 174.366 176.300 0.320 0.000 1.104 239 D CA -2.570 51.517 54.000 0.144 0.000 0.840 239 D CB 1.844 42.575 40.800 -0.115 0.000 1.100 239 D HN -0.062 nan 8.370 nan 0.000 0.477 240 P HA -0.044 nan 4.420 nan 0.000 0.226 240 P C -0.616 176.640 177.300 -0.073 0.000 1.153 240 P CA 0.533 63.497 63.100 -0.228 0.000 0.777 240 P CB -0.083 31.317 31.700 -0.500 0.000 0.794 241 H N -2.951 115.879 119.070 -0.400 0.000 2.672 241 H HA -0.164 4.392 4.556 -0.000 0.000 0.325 241 H C -0.031 175.111 175.328 -0.311 0.000 1.158 241 H CA -0.015 55.464 56.048 -0.949 0.000 1.134 241 H CB -2.284 26.721 29.762 -1.262 0.000 1.553 241 H HN 0.275 nan 8.280 nan 0.000 0.419 242 c N 1.851 120.521 118.600 0.118 0.000 2.298 242 c HA 0.426 4.996 4.570 -0.000 0.000 0.323 242 c C 0.097 174.471 174.090 0.474 0.000 1.284 242 c CA -0.702 55.815 56.329 0.314 0.000 1.577 242 c CB 0.542 43.153 42.510 0.169 0.000 2.249 242 c HN 0.685 nan 8.230 nan 0.000 0.497 243 D N 3.072 123.783 120.400 0.519 0.000 2.485 243 D HA 0.211 4.851 4.640 -0.000 0.000 0.229 243 D C 1.190 177.642 176.300 0.254 0.000 1.101 243 D CA -0.003 54.230 54.000 0.388 0.000 0.906 243 D CB 1.154 42.208 40.800 0.424 0.000 1.019 243 D HN 0.720 nan 8.370 nan 0.000 0.516 244 S N 2.526 118.333 115.700 0.179 0.000 2.515 244 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 244 S C 1.364 176.018 174.600 0.089 0.000 0.987 244 S CA 0.392 58.665 58.200 0.122 0.000 0.936 244 S CB -0.290 62.964 63.200 0.090 0.000 0.766 244 S HN 0.440 nan 8.310 nan 0.000 0.528 245 N N 1.766 120.516 118.700 0.084 0.000 2.331 245 N HA 0.054 4.794 4.740 -0.000 0.000 0.180 245 N C 0.420 175.954 175.510 0.040 0.000 1.019 245 N CA 0.323 53.401 53.050 0.047 0.000 0.881 245 N CB -0.266 38.238 38.487 0.028 0.000 0.972 245 N HN 0.534 nan 8.380 nan 0.000 0.435 246 N N 0.175 118.924 118.700 0.081 0.000 2.497 246 N HA 0.050 4.790 4.740 -0.000 0.000 0.268 246 N C 0.215 175.751 175.510 0.044 0.000 1.171 246 N CA -0.201 52.900 53.050 0.085 0.000 0.948 246 N CB 0.588 39.206 38.487 0.219 0.000 1.069 246 N HN 0.003 nan 8.380 nan 0.000 0.460 247 L N 2.526 123.726 121.223 -0.037 0.000 2.515 247 L HA 0.187 4.527 4.340 -0.000 0.000 0.223 247 L C 1.921 178.674 176.870 -0.195 0.000 1.079 247 L CA 0.730 55.521 54.840 -0.083 0.000 0.857 247 L CB -0.263 41.749 42.059 -0.079 0.000 1.050 247 L HN 0.703 nan 8.230 nan 0.000 0.476 248 E N -0.870 119.093 120.200 -0.396 0.000 2.285 248 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 248 E C -0.128 175.945 176.600 -0.879 0.000 0.997 248 E CA 0.524 56.435 56.400 -0.816 0.000 0.845 248 E CB 0.180 29.116 29.700 -1.274 0.000 0.782 248 E HN 0.460 nan 8.360 nan 0.000 0.491 249 W N 2.286 123.606 121.300 0.033 0.000 2.148 249 W HA 0.337 4.997 4.660 0.000 0.000 0.288 249 W C -2.344 174.174 176.519 -0.002 0.000 0.920 249 W CA -2.375 54.978 57.345 0.013 0.000 1.904 249 W CB 0.744 30.217 29.460 0.022 0.000 2.083 249 W HN -0.094 nan 8.180 nan 0.000 0.398 250 P HA 0.009 nan 4.420 nan 0.000 0.268 250 P C 0.080 177.450 177.300 0.117 0.000 1.204 250 P CA 0.042 63.206 63.100 0.107 0.000 0.768 250 P CB 0.927 32.668 31.700 0.068 0.000 0.842 251 c N 3.081 121.754 118.600 0.122 0.000 2.627 251 c HA 0.415 4.985 4.570 -0.000 0.000 0.404 251 c C 1.374 175.555 174.090 0.152 0.000 1.340 251 c CA -0.370 56.075 56.329 0.194 0.000 1.758 251 c CB -0.831 41.802 42.510 0.205 0.000 2.501 251 c HN 0.599 nan 8.230 nan 0.000 0.588 252 A N 7.056 129.990 122.820 0.190 0.000 2.440 252 A HA 0.522 4.842 4.320 -0.000 0.000 0.251 252 A C -1.771 175.815 177.584 0.003 0.000 1.089 252 A CA -0.838 51.250 52.037 0.085 0.000 0.779 252 A CB -0.173 18.881 19.000 0.089 0.000 1.022 252 A HN 0.759 nan 8.150 nan 0.000 0.492 253 P HA 0.170 nan 4.420 nan 0.000 0.264 253 P C 0.882 178.143 177.300 -0.064 0.000 1.193 253 P CA 1.468 64.543 63.100 -0.041 0.000 0.763 253 P CB 0.650 32.340 31.700 -0.017 0.000 0.810 254 G N 1.793 110.526 108.800 -0.112 0.000 2.184 254 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 254 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 254 G C 0.125 174.977 174.900 -0.080 0.000 0.975 254 G CA 0.008 45.065 45.100 -0.072 0.000 0.642 254 G HN 0.551 nan 8.290 nan 0.000 0.536 255 K N -0.286 119.963 120.400 -0.251 0.000 2.110 255 K HA 0.738 5.058 4.320 -0.000 0.000 0.263 255 K C -0.503 175.649 176.600 -0.747 0.000 0.975 255 K CA -0.607 55.466 56.287 -0.357 0.000 0.895 255 K CB 1.138 33.396 32.500 -0.403 0.000 1.060 255 K HN 0.129 nan 8.250 nan 0.000 0.448 256 F N 0.894 120.328 119.950 -0.860 0.000 2.520 256 F HA 0.265 4.791 4.527 -0.000 0.000 0.322 256 F C 0.206 175.195 175.800 -1.351 0.000 1.103 256 F CA -0.810 56.663 58.000 -0.877 0.000 0.926 256 F CB 1.251 39.964 39.000 -0.479 0.000 1.154 256 F HN 0.399 nan 8.300 nan 0.000 0.453 257 Y N 2.308 122.279 120.300 -0.549 0.000 2.774 257 Y HA 0.176 4.726 4.550 -0.000 0.000 0.305 257 Y C -0.126 175.350 175.900 -0.706 0.000 1.067 257 Y CA -1.481 56.117 58.100 -0.836 0.000 1.304 257 Y CB -1.114 36.951 38.460 -0.658 0.000 1.209 257 Y HN 0.396 nan 8.280 nan 0.000 0.543 258 Y N -1.316 118.728 120.300 -0.427 0.000 2.335 258 Y HA 0.568 5.118 4.550 -0.000 0.000 0.348 258 Y C 1.110 176.813 175.900 -0.328 0.000 1.280 258 Y CA -1.926 55.768 58.100 -0.676 0.000 1.504 258 Y CB -0.035 38.234 38.460 -0.318 0.000 1.366 258 Y HN 0.202 nan 8.280 nan 0.000 0.621 259 G N 1.582 110.375 108.800 -0.011 0.000 2.340 259 G HA2 0.396 4.356 3.960 -0.000 0.000 0.245 259 G HA3 0.396 4.356 3.960 -0.000 0.000 0.245 259 G C -0.439 174.549 174.900 0.148 0.000 1.294 259 G CA -0.802 44.320 45.100 0.036 0.000 0.896 259 G HN 0.681 nan 8.290 nan 0.000 0.522 260 R N 1.172 121.739 120.500 0.112 0.000 2.725 260 R HA 0.685 5.025 4.340 -0.000 0.000 0.277 260 R C 0.275 176.604 176.300 0.048 0.000 0.987 260 R CA 0.014 56.179 56.100 0.108 0.000 0.901 260 R CB 2.172 32.569 30.300 0.161 0.000 1.207 260 R HN 1.292 nan 8.270 nan 0.000 0.463 261 G N 2.065 110.921 108.800 0.094 0.000 2.796 261 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.571 261 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.571 261 G C -2.179 172.691 174.900 -0.050 0.000 1.370 261 G CA -0.907 44.269 45.100 0.126 0.000 0.856 261 G HN 0.431 nan 8.290 nan 0.000 0.538 262 P HA -0.043 nan 4.420 nan 0.000 0.218 262 P C 1.780 178.841 177.300 -0.398 0.000 1.148 262 P CA 2.021 64.800 63.100 -0.535 0.000 0.822 262 P CB 0.058 31.489 31.700 -0.449 0.000 0.784 263 M N -2.247 117.201 119.600 -0.254 0.000 2.428 263 M HA 0.256 4.736 4.480 -0.000 0.000 0.239 263 M C 0.105 176.241 176.300 -0.274 0.000 1.121 263 M CA 0.075 55.197 55.300 -0.296 0.000 1.019 263 M CB -0.492 31.924 32.600 -0.307 0.000 1.485 263 M HN -0.252 nan 8.290 nan 0.000 0.484 264 M N 0.715 120.205 119.600 -0.183 0.000 2.253 264 M HA -0.222 4.258 4.480 -0.000 0.000 0.195 264 M C -0.535 175.697 176.300 -0.114 0.000 0.512 264 M CA 0.296 55.525 55.300 -0.120 0.000 0.442 264 M CB -2.634 29.896 32.600 -0.117 0.000 1.189 264 M HN 0.280 nan 8.290 nan 0.000 0.923 265 L N 1.001 122.145 121.223 -0.131 0.000 2.601 265 L HA 0.093 4.433 4.340 -0.000 0.000 0.277 265 L C 0.460 177.320 176.870 -0.017 0.000 1.219 265 L CA 1.099 55.852 54.840 -0.145 0.000 0.915 265 L CB 0.525 42.396 42.059 -0.313 0.000 1.160 265 L HN 0.416 nan 8.230 nan 0.000 0.494 266 S N 3.249 119.006 115.700 0.096 0.000 2.569 266 S HA 0.761 5.231 4.470 -0.000 0.000 0.280 266 S C -1.793 172.962 174.600 0.259 0.000 1.111 266 S CA -0.507 57.775 58.200 0.137 0.000 0.887 266 S CB 1.129 64.304 63.200 -0.043 0.000 1.095 266 S HN 0.683 nan 8.310 nan 0.000 0.476 267 W N 1.765 123.094 121.300 0.048 0.000 3.078 267 W HA -0.214 4.446 4.660 -0.000 0.000 0.403 267 W C 0.941 177.230 176.519 -0.383 0.000 1.276 267 W CA 0.051 57.242 57.345 -0.257 0.000 0.459 267 W CB -0.765 28.125 29.460 -0.949 0.000 2.859 267 W HN 0.919 nan 8.180 nan 0.000 0.416 268 N N 1.329 119.842 118.700 -0.311 0.000 2.192 268 N HA -0.281 4.459 4.740 -0.000 0.000 0.188 268 N C 1.248 176.635 175.510 -0.205 0.000 1.013 268 N CA 2.591 55.283 53.050 -0.598 0.000 0.863 268 N CB -0.819 37.425 38.487 -0.405 0.000 0.990 268 N HN 0.755 nan 8.380 nan 0.000 0.430 269 Y N -0.904 119.450 120.300 0.090 0.000 2.578 269 Y HA 0.344 4.894 4.550 -0.000 0.000 0.297 269 Y C 1.455 177.301 175.900 -0.090 0.000 1.176 269 Y CA -0.201 57.920 58.100 0.036 0.000 1.315 269 Y CB -0.497 38.072 38.460 0.181 0.000 1.031 269 Y HN -0.075 nan 8.280 nan 0.000 0.524 270 N N -0.724 117.956 118.700 -0.033 0.000 2.571 270 N HA -0.044 4.696 4.740 -0.000 0.000 0.195 270 N C 1.268 176.595 175.510 -0.306 0.000 1.040 270 N CA 0.711 53.763 53.050 0.004 0.000 0.890 270 N CB -0.670 37.918 38.487 0.168 0.000 1.233 270 N HN 0.331 nan 8.380 nan 0.000 0.435 271 Y N 1.918 122.007 120.300 -0.352 0.000 2.207 271 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 271 Y C 2.501 178.093 175.900 -0.514 0.000 1.156 271 Y CA 1.544 59.414 58.100 -0.384 0.000 1.182 271 Y CB -0.798 37.493 38.460 -0.282 0.000 0.979 271 Y HN 0.083 nan 8.280 nan 0.000 0.521 272 G N 0.464 108.951 108.800 -0.521 0.000 2.484 272 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 272 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 272 G C -0.501 173.647 174.900 -1.254 0.000 1.219 272 G CA 1.106 45.697 45.100 -0.847 0.000 0.791 272 G HN 0.286 nan 8.290 nan 0.000 0.550 273 P HA -0.062 nan 4.420 nan 0.000 0.219 273 P C 2.163 179.080 177.300 -0.639 0.000 1.150 273 P CA 0.984 63.593 63.100 -0.819 0.000 0.814 273 P CB -0.259 31.252 31.700 -0.316 0.000 0.787 274 C N 0.214 118.832 119.300 -1.136 0.000 2.432 274 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 274 C C 3.073 177.589 174.990 -0.789 0.000 1.249 274 C CA 1.808 59.825 59.018 -1.669 0.000 1.725 274 C CB -1.897 24.817 27.740 -1.709 0.000 2.028 274 C HN 0.275 nan 8.230 nan 0.000 0.477 275 G N 0.322 108.816 108.800 -0.510 0.000 2.446 275 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 275 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 275 G C 1.861 176.662 174.900 -0.165 0.000 1.168 275 G CA 0.944 45.893 45.100 -0.251 0.000 0.771 275 G HN 0.656 nan 8.290 nan 0.000 0.551 276 R N 0.763 121.173 120.500 -0.150 0.000 2.096 276 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 276 R C 1.929 178.222 176.300 -0.012 0.000 1.139 276 R CA 2.162 58.255 56.100 -0.013 0.000 0.952 276 R CB -0.656 29.701 30.300 0.095 0.000 0.854 276 R HN 0.235 nan 8.270 nan 0.000 0.436 277 D N 0.409 120.777 120.400 -0.053 0.000 2.183 277 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 277 D C 1.847 178.147 176.300 -0.000 0.000 0.969 277 D CA 0.911 54.934 54.000 0.040 0.000 0.842 277 D CB -0.025 40.908 40.800 0.221 0.000 0.957 277 D HN 0.315 nan 8.370 nan 0.000 0.484 278 L N -0.679 120.499 121.223 -0.075 0.000 2.567 278 L HA 0.225 4.565 4.340 -0.000 0.000 0.225 278 L C 1.127 177.974 176.870 -0.039 0.000 1.119 278 L CA 0.218 55.029 54.840 -0.049 0.000 0.871 278 L CB -0.076 41.950 42.059 -0.054 0.000 1.036 278 L HN 0.043 nan 8.230 nan 0.000 0.459 279 G N 1.492 110.272 108.800 -0.033 0.000 2.272 279 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 279 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 279 G C -0.278 174.615 174.900 -0.011 0.000 1.067 279 G CA 0.054 45.145 45.100 -0.014 0.000 0.902 279 G HN 0.242 nan 8.290 nan 0.000 0.500 280 L N -1.320 119.889 121.223 -0.022 0.000 2.370 280 L HA 0.516 4.855 4.340 -0.000 0.000 0.266 280 L C 0.443 177.313 176.870 -0.001 0.000 1.002 280 L CA -0.965 53.870 54.840 -0.010 0.000 0.818 280 L CB 2.026 44.075 42.059 -0.017 0.000 1.325 280 L HN 0.119 nan 8.230 nan 0.000 0.418 281 E N 2.280 122.493 120.200 0.021 0.000 2.110 281 E HA 0.154 4.503 4.350 -0.000 0.000 0.300 281 E C 0.751 177.383 176.600 0.054 0.000 1.278 281 E CA -0.100 56.323 56.400 0.037 0.000 1.365 281 E CB 0.297 30.022 29.700 0.042 0.000 1.283 281 E HN 0.501 nan 8.360 nan 0.000 0.490 282 L N 1.104 122.358 121.223 0.051 0.000 2.313 282 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 282 L C 1.820 178.802 176.870 0.187 0.000 1.119 282 L CA 0.154 55.067 54.840 0.121 0.000 0.809 282 L CB -0.094 42.026 42.059 0.100 0.000 0.933 282 L HN 0.442 nan 8.230 nan 0.000 0.449 283 L N 0.203 121.502 121.223 0.127 0.000 2.027 283 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 283 L C 2.365 179.356 176.870 0.201 0.000 1.074 283 L CA 1.860 56.795 54.840 0.157 0.000 0.745 283 L CB -0.483 41.638 42.059 0.103 0.000 0.898 283 L HN 0.083 nan 8.230 nan 0.000 0.433 284 K N -0.675 119.797 120.400 0.119 0.000 2.228 284 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 284 K C 0.059 176.686 176.600 0.045 0.000 1.051 284 K CA 0.647 56.981 56.287 0.079 0.000 0.960 284 K CB 0.189 32.726 32.500 0.061 0.000 0.743 284 K HN 0.279 nan 8.250 nan 0.000 0.458 285 N N 0.595 119.327 118.700 0.052 0.000 2.723 285 N HA 0.104 4.844 4.740 -0.000 0.000 0.290 285 N C -2.472 173.057 175.510 0.033 0.000 1.882 285 N CA -0.833 52.232 53.050 0.025 0.000 0.851 285 N CB 1.330 39.836 38.487 0.032 0.000 1.234 285 N HN 0.008 nan 8.380 nan 0.000 0.491 286 P HA -0.078 nan 4.420 nan 0.000 0.223 286 P C 0.683 177.999 177.300 0.027 0.000 1.151 286 P CA 0.995 64.099 63.100 0.007 0.000 0.787 286 P CB 0.520 31.987 31.700 -0.387 0.000 0.788 287 D N -0.106 120.270 120.400 -0.040 0.000 2.348 287 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 287 D C 1.863 178.186 176.300 0.039 0.000 0.970 287 D CA 0.394 54.383 54.000 -0.018 0.000 0.889 287 D CB -0.427 40.350 40.800 -0.038 0.000 0.912 287 D HN -0.015 nan 8.370 nan 0.000 0.524 288 V N -1.767 118.183 119.914 0.060 0.000 2.594 288 V HA -0.108 4.012 4.120 -0.000 0.000 0.253 288 V C 2.094 178.257 176.094 0.115 0.000 1.069 288 V CA 1.576 63.924 62.300 0.081 0.000 1.082 288 V CB -0.984 30.881 31.823 0.070 0.000 0.680 288 V HN 0.140 nan 8.190 nan 0.000 0.469 289 A N 1.132 124.028 122.820 0.126 0.000 2.172 289 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 289 A C 2.206 179.883 177.584 0.156 0.000 1.154 289 A CA 1.577 53.698 52.037 0.140 0.000 0.701 289 A CB -0.563 18.516 19.000 0.131 0.000 0.789 289 A HN 1.039 nan 8.150 nan 0.000 0.465 290 S N -1.590 114.171 115.700 0.102 0.000 2.701 290 S HA 0.149 4.619 4.470 -0.000 0.000 0.242 290 S C 1.054 175.616 174.600 -0.064 0.000 1.025 290 S CA 0.507 58.689 58.200 -0.029 0.000 1.016 290 S CB -0.137 63.009 63.200 -0.089 0.000 0.977 290 S HN 0.701 nan 8.310 nan 0.000 0.546 291 S N 0.045 115.835 115.700 0.150 0.000 2.549 291 S HA 0.244 4.714 4.470 -0.000 0.000 0.225 291 S C -0.082 174.720 174.600 0.337 0.000 1.039 291 S CA -0.198 58.129 58.200 0.212 0.000 0.942 291 S CB 0.133 63.394 63.200 0.100 0.000 0.881 291 S HN 0.342 nan 8.310 nan 0.000 0.503 292 D N 2.429 123.006 120.400 0.296 0.000 2.471 292 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 292 D C -2.082 174.259 176.300 0.070 0.000 1.116 292 D CA -2.168 51.919 54.000 0.145 0.000 0.853 292 D CB 2.375 43.238 40.800 0.105 0.000 1.123 292 D HN -0.028 nan 8.370 nan 0.000 0.540 293 P HA -0.104 nan 4.420 nan 0.000 0.221 293 P C 1.586 178.933 177.300 0.079 0.000 1.150 293 P CA 0.334 63.174 63.100 -0.434 0.000 0.800 293 P CB 0.718 32.017 31.700 -0.668 0.000 0.787 294 V N 0.597 120.572 119.914 0.101 0.000 2.307 294 V HA -0.214 3.905 4.120 -0.000 0.000 0.245 294 V C 2.702 178.913 176.094 0.195 0.000 1.045 294 V CA 1.555 63.961 62.300 0.177 0.000 1.024 294 V CB -1.020 30.857 31.823 0.090 0.000 0.651 294 V HN -0.010 nan 8.190 nan 0.000 0.449 295 I N 0.497 121.152 120.570 0.142 0.000 2.208 295 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 295 I C 2.715 178.935 176.117 0.171 0.000 1.097 295 I CA 1.504 62.887 61.300 0.137 0.000 1.363 295 I CB -0.699 37.363 38.000 0.103 0.000 1.051 295 I HN 0.300 nan 8.210 nan 0.000 0.413 296 A N 0.974 123.916 122.820 0.202 0.000 1.873 296 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 296 A C 2.195 179.902 177.584 0.205 0.000 1.193 296 A CA 1.750 53.919 52.037 0.221 0.000 0.629 296 A CB -1.208 18.012 19.000 0.367 0.000 0.826 296 A HN 0.366 nan 8.150 nan 0.000 0.447 297 F N -0.035 120.100 119.950 0.308 0.000 2.171 297 F HA -0.150 4.378 4.527 0.001 0.000 0.300 297 F C 2.430 178.317 175.800 0.145 0.000 1.090 297 F CA 1.692 59.858 58.000 0.278 0.000 1.293 297 F CB -0.055 39.123 39.000 0.297 0.000 1.013 297 F HN 0.143 nan 8.300 nan 0.000 0.486 298 K N -0.194 120.397 120.400 0.319 0.000 2.057 298 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 298 K C 2.148 178.881 176.600 0.221 0.000 1.049 298 K CA 1.945 58.401 56.287 0.281 0.000 0.931 298 K CB -0.613 32.062 32.500 0.291 0.000 0.714 298 K HN 0.365 nan 8.250 nan 0.000 0.440 299 T N -0.708 113.947 114.554 0.169 0.000 2.788 299 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 299 T C 2.104 176.947 174.700 0.239 0.000 1.044 299 T CA 1.188 63.367 62.100 0.132 0.000 1.139 299 T CB -0.264 68.593 68.868 -0.019 0.000 0.867 299 T HN 0.173 nan 8.240 nan 0.000 0.454 300 A N 1.518 124.462 122.820 0.206 0.000 1.897 300 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 300 A C 2.423 180.184 177.584 0.295 0.000 1.181 300 A CA 1.237 53.429 52.037 0.259 0.000 0.620 300 A CB -0.717 18.452 19.000 0.282 0.000 0.821 300 A HN 0.596 nan 8.150 nan 0.000 0.443 301 I N -2.444 118.108 120.570 -0.029 0.000 2.252 301 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 301 I C 2.401 178.108 176.117 -0.683 0.000 1.102 301 I CA 1.407 62.329 61.300 -0.630 0.000 1.385 301 I CB -0.401 36.863 38.000 -1.227 0.000 1.064 301 I HN 0.696 nan 8.210 nan 0.000 0.414 302 W N 1.935 122.802 121.300 -0.721 0.000 2.317 302 W HA -0.345 4.315 4.660 -0.001 0.000 0.318 302 W C 2.428 178.889 176.519 -0.097 0.000 1.227 302 W CA 1.859 59.004 57.345 -0.334 0.000 1.269 302 W CB -0.656 28.809 29.460 0.009 0.000 1.155 302 W HN 0.147 nan 8.180 nan 0.000 0.484 303 F N 0.074 120.028 119.950 0.007 0.000 2.126 303 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 303 F C 2.291 177.964 175.800 -0.213 0.000 1.096 303 F CA 2.541 60.426 58.000 -0.192 0.000 1.255 303 F CB -1.063 37.995 39.000 0.097 0.000 0.997 303 F HN 0.114 nan 8.300 nan 0.000 0.479 304 W N 0.555 121.822 121.300 -0.054 0.000 2.363 304 W HA -0.206 4.454 4.660 0.001 0.000 0.296 304 W C 1.511 177.888 176.519 -0.237 0.000 1.212 304 W CA 1.252 58.565 57.345 -0.054 0.000 1.260 304 W CB -0.117 29.400 29.460 0.096 0.000 1.131 304 W HN 0.065 nan 8.180 nan 0.000 0.530 305 M N 0.092 119.556 119.600 -0.226 0.000 2.502 305 M HA 0.078 4.558 4.480 -0.000 0.000 0.243 305 M C 0.065 176.135 176.300 -0.383 0.000 1.130 305 M CA 0.872 56.017 55.300 -0.259 0.000 1.055 305 M CB -0.827 31.644 32.600 -0.215 0.000 1.457 305 M HN -0.360 nan 8.290 nan 0.000 0.488 306 T N 3.145 117.317 114.554 -0.638 0.000 2.770 306 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 306 T C -2.436 171.892 174.700 -0.620 0.000 0.997 306 T CA -1.220 60.460 62.100 -0.699 0.000 0.949 306 T CB 1.590 69.721 68.868 -1.230 0.000 0.941 306 T HN -0.006 nan 8.240 nan 0.000 0.457 307 P HA 0.247 nan 4.420 nan 0.000 0.271 307 P C -0.675 176.423 177.300 -0.336 0.000 1.216 307 P CA -0.408 62.466 63.100 -0.376 0.000 0.776 307 P CB 0.513 32.070 31.700 -0.238 0.000 0.881 308 Q N 1.329 120.923 119.800 -0.344 0.000 2.490 308 Q HA 0.517 4.857 4.340 -0.000 0.000 0.255 308 Q C -0.607 175.263 176.000 -0.215 0.000 0.997 308 Q CA -0.784 54.875 55.803 -0.240 0.000 0.709 308 Q CB 1.716 30.315 28.738 -0.231 0.000 1.255 308 Q HN 0.516 nan 8.270 nan 0.000 0.486 309 A N 3.593 126.326 122.820 -0.144 0.000 2.598 309 A HA 0.052 4.372 4.320 -0.000 0.000 0.239 309 A C -1.047 176.474 177.584 -0.104 0.000 1.032 309 A CA -0.406 51.567 52.037 -0.107 0.000 0.760 309 A CB -0.100 18.869 19.000 -0.052 0.000 0.946 309 A HN 0.567 nan 8.150 nan 0.000 0.512 310 P HA 0.072 nan 4.420 nan 0.000 0.249 310 P C -0.149 177.039 177.300 -0.187 0.000 1.229 310 P CA 0.402 63.476 63.100 -0.044 0.000 0.788 310 P CB 0.180 31.932 31.700 0.087 0.000 1.072 311 K N 2.221 122.344 120.400 -0.461 0.000 2.249 311 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 311 K C -2.123 174.130 176.600 -0.579 0.000 1.033 311 K CA -1.796 53.970 56.287 -0.868 0.000 0.946 311 K CB 0.425 32.338 32.500 -0.977 0.000 1.005 311 K HN 0.145 nan 8.250 nan 0.000 0.469 312 P HA 0.018 nan 4.420 nan 0.000 0.282 312 P C -0.659 176.297 177.300 -0.574 0.000 1.287 312 P CA -0.598 62.187 63.100 -0.525 0.000 0.792 312 P CB 0.725 31.934 31.700 -0.817 0.000 1.163 313 S N -1.050 114.376 115.700 -0.457 0.000 2.592 313 S HA 0.081 4.551 4.470 -0.000 0.000 0.271 313 S C 1.429 175.674 174.600 -0.591 0.000 1.326 313 S CA -0.507 57.387 58.200 -0.509 0.000 1.024 313 S CB -0.452 62.533 63.200 -0.357 0.000 0.921 313 S HN 0.522 nan 8.310 nan 0.000 0.527 314 C N 1.485 120.321 119.300 -0.773 0.000 2.413 314 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 314 C C 2.532 176.969 174.990 -0.922 0.000 1.265 314 C CA 1.550 59.946 59.018 -1.037 0.000 1.752 314 C CB -2.062 24.630 27.740 -1.747 0.000 1.998 314 C HN 1.147 nan 8.230 nan 0.000 0.489 315 H N 1.380 119.920 119.070 -0.882 0.000 2.319 315 H HA -0.146 4.410 4.556 -0.001 0.000 0.297 315 H C 1.690 176.941 175.328 -0.128 0.000 1.097 315 H CA 2.284 58.160 56.048 -0.287 0.000 1.285 315 H CB -0.362 29.366 29.762 -0.057 0.000 1.368 315 H HN 0.369 nan 8.280 nan 0.000 0.495 316 D N -0.533 119.743 120.400 -0.207 0.000 2.144 316 D HA -0.121 4.518 4.640 -0.000 0.000 0.199 316 D C 2.475 178.730 176.300 -0.075 0.000 0.984 316 D CA 1.227 55.145 54.000 -0.136 0.000 0.834 316 D CB -0.304 40.474 40.800 -0.036 0.000 0.955 316 D HN 0.293 nan 8.370 nan 0.000 0.465 317 V N 0.861 120.683 119.914 -0.153 0.000 2.261 317 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 317 V C 2.382 178.485 176.094 0.015 0.000 1.047 317 V CA 1.051 63.328 62.300 -0.039 0.000 1.015 317 V CB -0.286 31.405 31.823 -0.220 0.000 0.642 317 V HN 0.126 nan 8.190 nan 0.000 0.446 318 I N 0.974 121.521 120.570 -0.039 0.000 2.676 318 I HA -0.131 4.039 4.170 -0.000 0.000 0.259 318 I C 2.094 178.247 176.117 0.059 0.000 1.194 318 I CA 1.834 63.185 61.300 0.085 0.000 1.473 318 I CB -0.225 37.916 38.000 0.235 0.000 1.096 318 I HN 0.522 nan 8.210 nan 0.000 0.443 319 T N -3.797 110.728 114.554 -0.049 0.000 3.186 319 T HA 0.183 4.533 4.350 -0.000 0.000 0.257 319 T C 0.378 175.069 174.700 -0.014 0.000 1.029 319 T CA 0.045 62.105 62.100 -0.067 0.000 0.916 319 T CB -0.297 68.431 68.868 -0.233 0.000 1.041 319 T HN 0.276 nan 8.240 nan 0.000 0.562 320 D N 1.307 121.727 120.400 0.034 0.000 2.870 320 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 320 D C 0.580 176.912 176.300 0.053 0.000 1.147 320 D CA 0.833 54.869 54.000 0.059 0.000 0.757 320 D CB -1.538 39.290 40.800 0.047 0.000 1.091 320 D HN 0.632 nan 8.370 nan 0.000 0.429 321 Q N -1.530 118.307 119.800 0.061 0.000 2.217 321 Q HA 0.101 4.441 4.340 -0.000 0.000 0.217 321 Q C 0.365 176.450 176.000 0.142 0.000 0.844 321 Q CA -0.352 55.491 55.803 0.067 0.000 0.957 321 Q CB 0.773 29.532 28.738 0.034 0.000 1.127 321 Q HN 0.428 nan 8.270 nan 0.000 0.503 322 W N 2.209 123.486 121.300 -0.039 0.000 2.361 322 W HA 0.333 4.993 4.660 -0.001 0.000 0.309 322 W C -0.651 175.861 176.519 -0.012 0.000 1.122 322 W CA -0.905 56.422 57.345 -0.030 0.000 1.208 322 W CB 1.080 30.517 29.460 -0.039 0.000 1.246 322 W HN -0.203 nan 8.180 nan 0.000 0.490 323 E N 7.846 127.789 120.200 -0.428 0.000 2.055 323 E HA 0.418 4.768 4.350 -0.000 0.000 0.274 323 E C -2.423 173.631 176.600 -0.910 0.000 0.949 323 E CA -2.819 53.256 56.400 -0.542 0.000 0.775 323 E CB 0.764 30.316 29.700 -0.247 0.000 1.097 323 E HN 0.102 nan 8.360 nan 0.000 0.404 324 P HA 0.047 nan 4.420 nan 0.000 0.266 324 P C -0.639 176.419 177.300 -0.403 0.000 1.195 324 P CA -0.108 62.378 63.100 -1.024 0.000 0.768 324 P CB 0.744 31.933 31.700 -0.853 0.000 0.838 325 S N 1.705 117.296 115.700 -0.181 0.000 2.624 325 S HA 0.368 4.838 4.470 -0.000 0.000 0.263 325 S C 1.479 176.035 174.600 -0.074 0.000 1.287 325 S CA -0.044 58.108 58.200 -0.080 0.000 0.990 325 S CB 0.552 63.757 63.200 0.008 0.000 0.950 325 S HN 0.465 nan 8.310 nan 0.000 0.561 326 A N 1.263 124.052 122.820 -0.052 0.000 1.940 326 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 326 A C 2.367 179.934 177.584 -0.028 0.000 1.176 326 A CA 1.817 53.827 52.037 -0.044 0.000 0.631 326 A CB -1.669 17.312 19.000 -0.033 0.000 0.814 326 A HN 1.326 nan 8.150 nan 0.000 0.446 327 A N -0.084 122.730 122.820 -0.010 0.000 1.930 327 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 327 A C 1.785 179.368 177.584 -0.002 0.000 1.175 327 A CA 1.707 53.744 52.037 -0.000 0.000 0.627 327 A CB -0.502 18.509 19.000 0.018 0.000 0.815 327 A HN 0.475 nan 8.150 nan 0.000 0.443 328 D N 0.193 120.604 120.400 0.019 0.000 2.123 328 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 328 D C 1.908 178.201 176.300 -0.012 0.000 0.992 328 D CA 1.112 55.133 54.000 0.035 0.000 0.833 328 D CB -0.243 40.644 40.800 0.146 0.000 0.954 328 D HN 0.329 nan 8.370 nan 0.000 0.455 329 I N 1.401 121.946 120.570 -0.041 0.000 2.226 329 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 329 I C 2.627 178.725 176.117 -0.032 0.000 1.100 329 I CA 1.021 62.294 61.300 -0.045 0.000 1.374 329 I CB -1.360 36.604 38.000 -0.061 0.000 1.057 329 I HN -0.003 nan 8.210 nan 0.000 0.413 330 S N 1.463 117.145 115.700 -0.030 0.000 2.419 330 S HA -0.053 4.417 4.470 -0.000 0.000 0.233 330 S C 1.978 176.559 174.600 -0.032 0.000 1.016 330 S CA 0.922 59.106 58.200 -0.026 0.000 0.974 330 S CB -0.406 62.781 63.200 -0.022 0.000 0.786 330 S HN 0.388 nan 8.310 nan 0.000 0.492 331 A N 0.469 123.263 122.820 -0.044 0.000 2.251 331 A HA 0.564 4.884 4.320 -0.000 0.000 0.209 331 A C 1.741 179.288 177.584 -0.062 0.000 1.187 331 A CA 0.536 52.533 52.037 -0.067 0.000 0.823 331 A CB -1.166 17.765 19.000 -0.116 0.000 0.846 331 A HN 1.568 nan 8.150 nan 0.000 0.486 332 G N -0.482 108.296 108.800 -0.037 0.000 2.148 332 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 332 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 332 G C 0.329 175.227 174.900 -0.003 0.000 0.981 332 G CA 0.230 45.319 45.100 -0.019 0.000 0.670 332 G HN 0.558 nan 8.290 nan 0.000 0.528 333 R N 0.303 120.804 120.500 0.001 0.000 3.266 333 R HA 0.417 4.757 4.340 -0.000 0.000 0.224 333 R C 0.510 176.929 176.300 0.199 0.000 1.525 333 R CA -0.190 55.956 56.100 0.076 0.000 1.364 333 R CB 0.062 30.378 30.300 0.026 0.000 1.276 333 R HN 0.347 nan 8.270 nan 0.000 0.660 334 L N 2.830 124.137 121.223 0.141 0.000 2.375 334 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 334 L C -1.965 175.055 176.870 0.251 0.000 1.107 334 L CA -2.401 52.518 54.840 0.131 0.000 0.806 334 L CB 0.785 42.885 42.059 0.070 0.000 1.146 334 L HN 0.084 nan 8.230 nan 0.000 0.447 335 P HA 0.194 nan 4.420 nan 0.000 0.264 335 P C -0.071 177.365 177.300 0.228 0.000 1.193 335 P CA 0.230 63.548 63.100 0.364 0.000 0.763 335 P CB 0.750 32.620 31.700 0.282 0.000 0.810 336 G N 1.621 110.543 108.800 0.204 0.000 2.327 336 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.291 336 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.291 336 G C -0.615 174.384 174.900 0.165 0.000 1.290 336 G CA -0.569 44.645 45.100 0.190 0.000 0.857 336 G HN 0.276 nan 8.290 nan 0.000 0.520 337 Y N 1.087 121.412 120.300 0.043 0.000 2.274 337 Y HA 0.032 4.582 4.550 -0.000 0.000 0.290 337 Y C 2.581 178.469 175.900 -0.019 0.000 1.145 337 Y CA 3.127 61.189 58.100 -0.063 0.000 1.203 337 Y CB -0.280 38.079 38.460 -0.168 0.000 0.984 337 Y HN 0.636 nan 8.280 nan 0.000 0.533 338 G N -0.839 108.024 108.800 0.106 0.000 2.446 338 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 338 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 338 G C 1.795 176.676 174.900 -0.031 0.000 1.168 338 G CA 1.196 46.315 45.100 0.033 0.000 0.771 338 G HN 0.390 nan 8.290 nan 0.000 0.551 339 V N 0.813 120.724 119.914 -0.005 0.000 2.759 339 V HA -0.013 4.107 4.120 -0.000 0.000 0.256 339 V C 2.668 178.705 176.094 -0.094 0.000 1.080 339 V CA 1.197 63.487 62.300 -0.016 0.000 1.101 339 V CB -0.266 31.562 31.823 0.008 0.000 0.698 339 V HN 0.458 nan 8.190 nan 0.000 0.477 340 I N -0.144 120.309 120.570 -0.195 0.000 2.202 340 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 340 I C 2.492 178.469 176.117 -0.234 0.000 1.091 340 I CA 2.014 63.144 61.300 -0.285 0.000 1.368 340 I CB -0.765 37.016 38.000 -0.366 0.000 1.058 340 I HN 0.274 nan 8.210 nan 0.000 0.410 341 T N 0.549 114.929 114.554 -0.289 0.000 2.720 341 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 341 T C 1.824 176.491 174.700 -0.054 0.000 1.037 341 T CA 1.582 63.568 62.100 -0.190 0.000 1.144 341 T CB -0.383 68.371 68.868 -0.190 0.000 0.864 341 T HN 0.288 nan 8.240 nan 0.000 0.444 342 N N 1.115 119.809 118.700 -0.010 0.000 2.120 342 N HA -0.011 4.728 4.740 -0.000 0.000 0.188 342 N C 1.811 177.429 175.510 0.179 0.000 1.024 342 N CA 1.081 54.190 53.050 0.098 0.000 0.852 342 N CB -0.410 38.138 38.487 0.102 0.000 1.003 342 N HN 0.400 nan 8.380 nan 0.000 0.424 343 I N 0.519 121.139 120.570 0.085 0.000 2.163 343 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 343 I C 2.052 178.201 176.117 0.052 0.000 1.085 343 I CA 0.953 62.202 61.300 -0.086 0.000 1.347 343 I CB -0.164 37.667 38.000 -0.282 0.000 1.044 343 I HN 0.116 nan 8.210 nan 0.000 0.408 344 I N 0.027 120.653 120.570 0.093 0.000 2.233 344 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 344 I C 1.171 177.349 176.117 0.103 0.000 1.093 344 I CA 1.382 62.770 61.300 0.146 0.000 1.380 344 I CB -0.059 37.979 38.000 0.064 0.000 1.067 344 I HN 0.280 nan 8.210 nan 0.000 0.413 345 N N -0.339 118.408 118.700 0.078 0.000 2.423 345 N HA 0.115 4.854 4.740 -0.000 0.000 0.262 345 N C 0.829 176.385 175.510 0.076 0.000 1.467 345 N CA 0.382 53.482 53.050 0.084 0.000 0.847 345 N CB 0.308 38.842 38.487 0.077 0.000 1.394 345 N HN 0.096 nan 8.380 nan 0.000 0.495 346 G N -0.332 108.520 108.800 0.087 0.000 2.442 346 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 346 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 346 G C 1.379 176.318 174.900 0.064 0.000 1.141 346 G CA 0.960 46.104 45.100 0.074 0.000 0.763 346 G HN 0.368 nan 8.290 nan 0.000 0.554 347 G N 0.459 109.306 108.800 0.078 0.000 2.448 347 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 347 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 347 G C 1.574 176.508 174.900 0.057 0.000 1.127 347 G CA 0.654 45.792 45.100 0.064 0.000 0.766 347 G HN 0.462 nan 8.290 nan 0.000 0.552 348 L N -1.173 120.089 121.223 0.065 0.000 2.638 348 L HA 0.344 4.683 4.340 -0.000 0.000 0.232 348 L C 2.091 178.992 176.870 0.052 0.000 1.099 348 L CA 0.268 55.145 54.840 0.062 0.000 0.883 348 L CB 0.419 42.525 42.059 0.078 0.000 1.136 348 L HN 0.171 nan 8.230 nan 0.000 0.492 349 E N -1.654 118.573 120.200 0.044 0.000 2.444 349 E HA 0.122 4.472 4.350 -0.000 0.000 0.209 349 E C 0.432 177.045 176.600 0.022 0.000 0.806 349 E CA -0.126 56.293 56.400 0.033 0.000 1.240 349 E CB 0.740 30.455 29.700 0.024 0.000 1.238 349 E HN 0.273 nan 8.360 nan 0.000 0.591 350 c N 0.817 119.429 118.600 0.020 0.000 2.480 350 c HA 0.570 5.140 4.570 -0.000 0.000 0.344 350 c C 1.308 175.403 174.090 0.008 0.000 1.380 350 c CA 0.308 56.644 56.329 0.010 0.000 2.386 350 c CB 0.667 43.178 42.510 0.002 0.000 2.210 350 c HN 0.601 nan 8.230 nan 0.000 0.640 351 A N -0.026 122.795 122.820 0.002 0.000 2.799 351 A HA 0.105 4.425 4.320 -0.000 0.000 0.287 351 A C 1.393 178.982 177.584 0.008 0.000 1.484 351 A CA 1.566 53.604 52.037 0.001 0.000 0.813 351 A CB -1.838 17.159 19.000 -0.004 0.000 1.009 351 A HN 2.926 nan 8.150 nan 0.000 0.545 352 G N -2.121 106.687 108.800 0.013 0.000 2.162 352 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 352 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 352 G C 0.774 175.685 174.900 0.019 0.000 0.976 352 G CA 1.285 46.395 45.100 0.016 0.000 0.655 352 G HN 1.046 nan 8.290 nan 0.000 0.533 353 R N -0.361 120.151 120.500 0.020 0.000 2.115 353 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 353 R C 0.401 176.718 176.300 0.029 0.000 1.100 353 R CA 1.283 57.398 56.100 0.025 0.000 0.980 353 R CB 0.153 30.469 30.300 0.027 0.000 0.875 353 R HN 0.303 nan 8.270 nan 0.000 0.445 354 D N -0.363 120.055 120.400 0.030 0.000 2.527 354 D HA 0.066 4.706 4.640 -0.000 0.000 0.242 354 D C 0.598 176.917 176.300 0.032 0.000 1.285 354 D CA -0.096 53.926 54.000 0.036 0.000 0.886 354 D CB 1.245 42.073 40.800 0.047 0.000 1.402 354 D HN -0.241 nan 8.370 nan 0.000 0.528 355 V N 1.862 121.793 119.914 0.029 0.000 2.332 355 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 355 V C 2.588 178.701 176.094 0.031 0.000 1.055 355 V CA 2.379 64.695 62.300 0.028 0.000 1.038 355 V CB -0.430 31.408 31.823 0.026 0.000 0.651 355 V HN 0.582 nan 8.190 nan 0.000 0.450 356 A N -0.304 122.539 122.820 0.039 0.000 1.908 356 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 356 A C 2.293 179.914 177.584 0.062 0.000 1.181 356 A CA 1.736 53.802 52.037 0.049 0.000 0.627 356 A CB -0.390 18.643 19.000 0.056 0.000 0.818 356 A HN 0.444 nan 8.150 nan 0.000 0.445 357 K N -0.294 120.144 120.400 0.064 0.000 2.057 357 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 357 K C 2.013 178.553 176.600 -0.101 0.000 1.050 357 K CA 1.315 57.634 56.287 0.053 0.000 0.935 357 K CB -0.943 31.608 32.500 0.086 0.000 0.715 357 K HN 0.364 nan 8.250 nan 0.000 0.439 358 V N 2.250 122.138 119.914 -0.044 0.000 2.343 358 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 358 V C 2.442 178.548 176.094 0.020 0.000 1.051 358 V CA 1.595 63.874 62.300 -0.034 0.000 1.036 358 V CB -0.442 31.384 31.823 0.006 0.000 0.654 358 V HN 0.286 nan 8.190 nan 0.000 0.451 359 Q N -0.268 119.552 119.800 0.032 0.000 2.170 359 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 359 Q C 1.982 178.012 176.000 0.051 0.000 0.976 359 Q CA 1.908 57.740 55.803 0.047 0.000 0.858 359 Q CB -0.585 28.172 28.738 0.032 0.000 0.907 359 Q HN 0.750 nan 8.270 nan 0.000 0.433 360 D N 0.509 120.944 120.400 0.058 0.000 2.117 360 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 360 D C 1.836 178.271 176.300 0.226 0.000 0.987 360 D CA 1.039 55.109 54.000 0.118 0.000 0.829 360 D CB 0.181 41.156 40.800 0.291 0.000 0.961 360 D HN 0.113 nan 8.370 nan 0.000 0.460 361 R N -0.171 120.416 120.500 0.144 0.000 2.081 361 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 361 R C 2.528 179.100 176.300 0.454 0.000 1.131 361 R CA 1.208 57.489 56.100 0.302 0.000 0.960 361 R CB -0.340 30.017 30.300 0.095 0.000 0.856 361 R HN 0.337 nan 8.270 nan 0.000 0.436 362 I N 0.742 121.508 120.570 0.326 0.000 2.252 362 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 362 I C 2.600 178.782 176.117 0.108 0.000 1.102 362 I CA 1.510 62.960 61.300 0.251 0.000 1.385 362 I CB -0.413 37.701 38.000 0.190 0.000 1.064 362 I HN 0.243 nan 8.210 nan 0.000 0.414 363 S N 1.038 116.757 115.700 0.033 0.000 2.382 363 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 363 S C 1.948 176.432 174.600 -0.193 0.000 1.027 363 S CA 1.036 59.170 58.200 -0.110 0.000 0.991 363 S CB -0.869 62.217 63.200 -0.190 0.000 0.823 363 S HN 0.301 nan 8.310 nan 0.000 0.469 364 F N 0.816 120.705 119.950 -0.102 0.000 2.113 364 F HA 0.085 4.611 4.527 -0.001 0.000 0.297 364 F C 2.514 178.006 175.800 -0.514 0.000 1.103 364 F CA 0.951 58.723 58.000 -0.381 0.000 1.248 364 F CB -1.073 37.826 39.000 -0.168 0.000 0.999 364 F HN 0.203 nan 8.300 nan 0.000 0.475 365 Y N 1.487 121.732 120.300 -0.092 0.000 2.128 365 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 365 Y C 2.841 178.661 175.900 -0.133 0.000 1.154 365 Y CA 2.115 60.125 58.100 -0.151 0.000 1.149 365 Y CB -1.193 36.887 38.460 -0.633 0.000 0.976 365 Y HN 0.189 nan 8.280 nan 0.000 0.505 366 T N -1.198 113.210 114.554 -0.242 0.000 2.746 366 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 366 T C 2.114 176.697 174.700 -0.195 0.000 1.039 366 T CA 1.587 63.517 62.100 -0.282 0.000 1.142 366 T CB -0.618 68.151 68.868 -0.166 0.000 0.866 366 T HN 0.444 nan 8.240 nan 0.000 0.444 367 R N -0.370 120.015 120.500 -0.191 0.000 2.083 367 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 367 R C 2.255 178.556 176.300 0.002 0.000 1.137 367 R CA 1.595 57.612 56.100 -0.138 0.000 0.951 367 R CB -0.477 29.697 30.300 -0.209 0.000 0.851 367 R HN 0.453 nan 8.270 nan 0.000 0.434 368 Y N 0.178 120.484 120.300 0.010 0.000 2.200 368 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 368 Y C 2.630 178.567 175.900 0.062 0.000 1.137 368 Y CA 0.234 58.353 58.100 0.032 0.000 1.163 368 Y CB -1.086 37.495 38.460 0.202 0.000 0.988 368 Y HN 0.179 nan 8.280 nan 0.000 0.518 369 C N -0.168 119.201 119.300 0.114 0.000 2.413 369 C HA -0.141 4.318 4.460 -0.000 0.000 0.276 369 C C 3.061 178.074 174.990 0.038 0.000 1.248 369 C CA 1.356 60.392 59.018 0.029 0.000 1.742 369 C CB -1.554 26.024 27.740 -0.271 0.000 2.017 369 C HN 0.729 nan 8.230 nan 0.000 0.481 370 G N 0.073 108.860 108.800 -0.022 0.000 2.422 370 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 370 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 370 G C 1.585 176.469 174.900 -0.027 0.000 1.146 370 G CA 0.780 45.864 45.100 -0.026 0.000 0.769 370 G HN 0.516 nan 8.290 nan 0.000 0.547 371 M N -0.450 119.114 119.600 -0.060 0.000 2.117 371 M HA 0.087 4.567 4.480 -0.000 0.000 0.262 371 M C 2.086 178.257 176.300 -0.216 0.000 1.065 371 M CA 1.166 56.359 55.300 -0.178 0.000 1.114 371 M CB -0.273 32.154 32.600 -0.288 0.000 1.361 371 M HN 0.180 nan 8.290 nan 0.000 0.408 372 F N 0.195 120.151 119.950 0.009 0.000 2.710 372 F HA 0.207 4.733 4.527 -0.002 0.000 0.298 372 F C 1.687 177.489 175.800 0.002 0.000 1.137 372 F CA 0.714 58.718 58.000 0.006 0.000 1.444 372 F CB -0.629 38.384 39.000 0.023 0.000 1.111 372 F HN 0.342 nan 8.300 nan 0.000 0.580 373 G N 1.311 110.198 108.800 0.145 0.000 2.289 373 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.280 373 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.280 373 G C -0.249 174.702 174.900 0.085 0.000 1.089 373 G CA 0.151 45.301 45.100 0.082 0.000 0.939 373 G HN 0.590 nan 8.290 nan 0.000 0.499 374 V N -3.210 116.756 119.914 0.088 0.000 2.914 374 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 374 V C 0.128 176.234 176.094 0.020 0.000 1.084 374 V CA -1.458 60.879 62.300 0.061 0.000 0.963 374 V CB 2.271 34.140 31.823 0.076 0.000 1.025 374 V HN 0.229 nan 8.190 nan 0.000 0.432 375 D N 4.220 124.635 120.400 0.025 0.000 2.383 375 D HA 0.275 4.915 4.640 -0.000 0.000 0.252 375 D C -1.407 174.901 176.300 0.013 0.000 1.166 375 D CA -1.434 52.575 54.000 0.014 0.000 0.879 375 D CB 2.116 42.937 40.800 0.034 0.000 1.164 375 D HN 0.565 nan 8.370 nan 0.000 0.462 376 P HA 0.071 nan 4.420 nan 0.000 0.237 376 P C 0.709 178.124 177.300 0.191 0.000 1.178 376 P CA 0.445 63.511 63.100 -0.057 0.000 0.766 376 P CB 0.189 31.743 31.700 -0.245 0.000 0.876 377 G N -0.344 108.536 108.800 0.133 0.000 2.725 377 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 377 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 377 G C -0.425 174.562 174.900 0.145 0.000 1.357 377 G CA -0.381 44.809 45.100 0.151 0.000 0.866 377 G HN 0.265 nan 8.290 nan 0.000 0.548 378 S N 0.570 116.352 115.700 0.136 0.000 2.730 378 S HA 0.636 5.106 4.470 -0.000 0.000 0.284 378 S C 0.651 175.338 174.600 0.144 0.000 1.153 378 S CA 0.120 58.391 58.200 0.119 0.000 0.995 378 S CB 0.929 64.183 63.200 0.091 0.000 1.058 378 S HN 1.374 nan 8.310 nan 0.000 0.552 379 N N 0.260 119.033 118.700 0.122 0.000 2.738 379 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 379 N C 0.136 175.745 175.510 0.166 0.000 1.047 379 N CA 0.312 53.437 53.050 0.125 0.000 0.707 379 N CB -1.253 37.307 38.487 0.121 0.000 0.937 379 N HN 0.614 nan 8.380 nan 0.000 0.545 380 I N -0.885 119.797 120.570 0.186 0.000 2.617 380 I HA -0.072 4.098 4.170 -0.000 0.000 0.256 380 I C 0.960 177.230 176.117 0.255 0.000 1.167 380 I CA 0.920 62.382 61.300 0.270 0.000 1.469 380 I CB 0.309 38.458 38.000 0.247 0.000 1.098 380 I HN 0.150 nan 8.210 nan 0.000 0.436 381 D N -1.058 119.438 120.400 0.161 0.000 2.385 381 D HA 0.223 4.863 4.640 -0.000 0.000 0.254 381 D C -0.137 176.210 176.300 0.078 0.000 1.053 381 D CA -0.386 53.685 54.000 0.118 0.000 0.992 381 D CB 1.937 42.791 40.800 0.089 0.000 1.145 381 D HN 0.282 nan 8.370 nan 0.000 0.523 382 c N 0.232 118.862 118.600 0.050 0.000 3.226 382 c HA 0.317 4.887 4.570 -0.000 0.000 0.258 382 c C 1.108 175.208 174.090 0.016 0.000 1.688 382 c CA -0.485 55.859 56.329 0.025 0.000 1.774 382 c CB -0.661 41.853 42.510 0.006 0.000 3.167 382 c HN 0.562 nan 8.230 nan 0.000 0.509 383 D N 1.483 121.898 120.400 0.024 0.000 2.310 383 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 383 D C 0.752 177.059 176.300 0.011 0.000 0.965 383 D CA 1.072 55.083 54.000 0.018 0.000 0.879 383 D CB -0.594 40.220 40.800 0.023 0.000 0.921 383 D HN 0.696 nan 8.370 nan 0.000 0.510 384 N N -0.488 118.218 118.700 0.010 0.000 2.275 384 N HA 0.094 4.834 4.740 -0.000 0.000 0.236 384 N C -0.407 175.099 175.510 -0.008 0.000 1.154 384 N CA -0.266 52.786 53.050 0.003 0.000 0.866 384 N CB 0.726 39.219 38.487 0.009 0.000 1.093 384 N HN 0.155 nan 8.380 nan 0.000 0.515 385 Q N 0.669 120.459 119.800 -0.017 0.000 2.274 385 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 385 Q C -0.286 175.678 176.000 -0.061 0.000 0.974 385 Q CA -0.772 55.003 55.803 -0.046 0.000 0.876 385 Q CB 1.837 30.541 28.738 -0.057 0.000 1.297 385 Q HN 0.056 nan 8.270 nan 0.000 0.446 386 R N 1.971 122.418 120.500 -0.089 0.000 2.441 386 R HA 0.339 4.679 4.340 -0.000 0.000 0.284 386 R C -2.354 173.861 176.300 -0.142 0.000 1.070 386 R CA -1.929 54.118 56.100 -0.088 0.000 1.047 386 R CB 0.094 30.346 30.300 -0.079 0.000 1.016 386 R HN 0.416 nan 8.270 nan 0.000 0.477 387 P HA -0.018 nan 4.420 nan 0.000 0.268 387 P C -0.286 176.969 177.300 -0.074 0.000 1.208 387 P CA 0.117 63.187 63.100 -0.050 0.000 0.777 387 P CB 0.270 31.983 31.700 0.022 0.000 0.875 388 F N 1.258 121.201 119.950 -0.011 0.000 2.545 388 F HA 0.068 4.595 4.527 -0.000 0.000 0.348 388 F C 1.571 177.363 175.800 -0.013 0.000 1.163 388 F CA 0.989 58.980 58.000 -0.014 0.000 1.331 388 F CB 0.159 39.137 39.000 -0.037 0.000 1.138 388 F HN 0.252 nan 8.300 nan 0.000 0.602 389 N N 0.000 118.814 118.700 0.190 0.000 1.763 389 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 389 N CA 0.000 53.107 53.050 0.095 0.000 0.885 389 N CB 0.000 38.519 38.487 0.054 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667