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 1us7_1_B DATA FIRST_RESID 148 DATA SEQUENCE HKTFVEKYEK QIKHFGMLRR WDDSQKYLSD NVHLVCEETA NYLVIWCIDL DATA SEQUENCE EVEEKCALME QVAHQTIVMQ FILELAKSLK VDPRACFRQF FTKIKTADRQ DATA SEQUENCE YMEGFNDELE AFKERVRGRA KLRIEKAMKE YEEEERKKRL GPGGLDPVEV DATA SEQUENCE YESLPEELQK CXXXXXXXML QDAISKMDPT DAKYHMQRCI DSGLWVPNSK DATA SEQUENCE A 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 148 H HA 0.000 nan 4.556 nan 0.000 0.296 148 H C 0.000 175.407 175.328 0.131 0.000 0.993 148 H CA 0.000 56.097 56.048 0.081 0.000 1.023 148 H CB 0.000 29.794 29.762 0.053 0.000 1.292 149 K N 1.998 122.552 120.400 0.257 0.000 2.023 149 K HA -0.211 4.109 4.320 -0.001 0.000 0.227 149 K C 1.978 178.651 176.600 0.121 0.000 1.054 149 K CA 3.088 59.450 56.287 0.125 0.000 0.977 149 K CB -0.900 31.630 32.500 0.050 0.000 0.733 149 K HN 0.469 nan 8.250 nan 0.000 0.451 150 T N -3.067 111.562 114.554 0.125 0.000 3.023 150 T HA 0.092 4.441 4.350 -0.001 0.000 0.253 150 T C 1.424 176.144 174.700 0.034 0.000 1.038 150 T CA -0.377 61.751 62.100 0.048 0.000 0.962 150 T CB -0.214 68.659 68.868 0.007 0.000 1.018 150 T HN 0.292 nan 8.240 nan 0.000 0.521 151 F N 2.567 122.522 119.950 0.009 0.000 2.063 151 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 151 F C 2.123 177.933 175.800 0.017 0.000 1.109 151 F CA 1.553 59.584 58.000 0.053 0.000 1.212 151 F CB -0.638 38.437 39.000 0.124 0.000 0.973 151 F HN 0.041 nan 8.300 nan 0.000 0.480 152 V N 0.173 120.143 119.914 0.093 0.000 2.287 152 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 152 V C 2.295 178.242 176.094 -0.245 0.000 1.053 152 V CA 2.404 64.617 62.300 -0.144 0.000 1.027 152 V CB -0.705 31.089 31.823 -0.049 0.000 0.646 152 V HN 0.312 nan 8.190 nan 0.000 0.447 153 E N -0.304 119.802 120.200 -0.156 0.000 2.097 153 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 153 E C 2.214 178.660 176.600 -0.257 0.000 1.000 153 E CA 1.667 57.968 56.400 -0.164 0.000 0.804 153 E CB -0.189 29.447 29.700 -0.106 0.000 0.740 153 E HN 0.492 nan 8.360 nan 0.000 0.454 154 K N -0.995 119.160 120.400 -0.410 0.000 2.057 154 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 154 K C 0.709 176.949 176.600 -0.600 0.000 1.050 154 K CA 1.207 57.096 56.287 -0.664 0.000 0.935 154 K CB 0.079 31.833 32.500 -1.242 0.000 0.715 154 K HN 0.154 nan 8.250 nan 0.000 0.439 155 Y N -0.009 120.080 120.300 -0.352 0.000 2.557 155 Y HA 0.237 4.787 4.550 -0.001 0.000 0.247 155 Y C 1.350 177.075 175.900 -0.291 0.000 1.164 155 Y CA -0.713 57.183 58.100 -0.339 0.000 1.218 155 Y CB 0.252 38.374 38.460 -0.564 0.000 1.210 155 Y HN 0.152 nan 8.280 nan 0.000 0.529 156 E N 0.878 120.953 120.200 -0.207 0.000 2.086 156 E HA -0.282 4.068 4.350 -0.001 0.000 0.205 156 E C 1.479 177.981 176.600 -0.164 0.000 1.027 156 E CA 1.755 57.976 56.400 -0.298 0.000 0.830 156 E CB 0.329 29.877 29.700 -0.253 0.000 0.751 156 E HN 0.108 nan 8.360 nan 0.000 0.456 157 K N 0.281 120.636 120.400 -0.074 0.000 2.097 157 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 157 K C 2.152 178.795 176.600 0.071 0.000 1.050 157 K CA 1.161 57.436 56.287 -0.020 0.000 0.938 157 K CB -0.290 32.209 32.500 -0.001 0.000 0.718 157 K HN 0.350 nan 8.250 nan 0.000 0.442 158 Q N -0.035 119.836 119.800 0.120 0.000 2.137 158 Q HA 0.051 4.391 4.340 -0.001 0.000 0.198 158 Q C 2.215 178.412 176.000 0.329 0.000 0.960 158 Q CA 0.773 56.739 55.803 0.272 0.000 0.847 158 Q CB -0.043 28.821 28.738 0.209 0.000 0.915 158 Q HN 0.247 nan 8.270 nan 0.000 0.448 159 I N 0.857 121.532 120.570 0.174 0.000 2.202 159 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 159 I C 2.211 178.505 176.117 0.296 0.000 1.091 159 I CA 1.252 62.692 61.300 0.233 0.000 1.368 159 I CB -0.170 37.894 38.000 0.107 0.000 1.058 159 I HN 0.080 nan 8.210 nan 0.000 0.410 160 K N -0.324 120.125 120.400 0.081 0.000 2.063 160 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 160 K C 2.211 178.919 176.600 0.180 0.000 1.048 160 K CA 1.864 58.103 56.287 -0.080 0.000 0.928 160 K CB -0.380 31.829 32.500 -0.485 0.000 0.713 160 K HN 0.339 nan 8.250 nan 0.000 0.442 161 H N 0.072 119.173 119.070 0.051 0.000 2.321 161 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 161 H C 1.855 177.121 175.328 -0.103 0.000 1.087 161 H CA 2.004 58.021 56.048 -0.051 0.000 1.319 161 H CB -0.312 29.349 29.762 -0.168 0.000 1.379 161 H HN 0.187 nan 8.280 nan 0.000 0.501 162 F N 0.864 120.782 119.950 -0.053 0.000 2.120 162 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 162 F C 2.507 178.338 175.800 0.051 0.000 1.095 162 F CA 1.878 59.869 58.000 -0.015 0.000 1.249 162 F CB -0.880 38.258 39.000 0.231 0.000 0.995 162 F HN 0.242 nan 8.300 nan 0.000 0.480 163 G N 0.032 108.890 108.800 0.097 0.000 2.462 163 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 163 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 163 G C 1.522 176.409 174.900 -0.022 0.000 1.121 163 G CA 0.967 46.157 45.100 0.149 0.000 0.758 163 G HN 0.459 nan 8.290 nan 0.000 0.559 164 M N -0.060 119.493 119.600 -0.079 0.000 2.441 164 M HA 0.342 4.822 4.480 -0.001 0.000 0.244 164 M C 0.573 176.706 176.300 -0.278 0.000 1.122 164 M CA -0.071 55.145 55.300 -0.139 0.000 1.041 164 M CB 0.252 32.823 32.600 -0.049 0.000 1.438 164 M HN 0.019 nan 8.290 nan 0.000 0.484 165 L N -0.527 120.457 121.223 -0.399 0.000 2.490 165 L HA 0.259 4.599 4.340 -0.001 0.000 0.245 165 L C 1.274 177.956 176.870 -0.314 0.000 1.185 165 L CA 0.010 54.624 54.840 -0.377 0.000 0.813 165 L CB 0.400 42.214 42.059 -0.409 0.000 1.233 165 L HN 0.087 nan 8.230 nan 0.000 0.489 166 R N -0.873 119.455 120.500 -0.287 0.000 3.359 166 R HA 0.173 4.513 4.340 -0.001 0.000 0.098 166 R C -0.064 176.000 176.300 -0.394 0.000 0.779 166 R CA -0.207 55.677 56.100 -0.360 0.000 1.967 166 R CB 0.225 30.279 30.300 -0.410 0.000 1.617 166 R HN 0.388 nan 8.270 nan 0.000 0.469 167 R N 0.419 120.736 120.500 -0.304 0.000 2.570 167 R HA 0.008 4.348 4.340 -0.001 0.000 0.277 167 R C 0.212 176.430 176.300 -0.136 0.000 1.039 167 R CA 0.642 56.567 56.100 -0.292 0.000 1.065 167 R CB 0.187 30.396 30.300 -0.152 0.000 0.964 167 R HN 0.282 nan 8.270 nan 0.000 0.428 168 W N 1.686 123.027 121.300 0.068 0.000 2.358 168 W HA -0.184 4.476 4.660 -0.001 0.000 0.303 168 W C 1.517 177.974 176.519 -0.103 0.000 1.208 168 W CA 0.298 57.701 57.345 0.096 0.000 1.274 168 W CB -0.138 29.443 29.460 0.201 0.000 1.138 168 W HN 0.591 nan 8.180 nan 0.000 0.515 169 D N 0.392 120.886 120.400 0.156 0.000 2.149 169 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 169 D C 1.473 177.777 176.300 0.006 0.000 0.990 169 D CA 1.572 55.599 54.000 0.045 0.000 0.839 169 D CB -0.566 40.269 40.800 0.058 0.000 0.948 169 D HN 0.216 nan 8.370 nan 0.000 0.460 170 D N -0.159 120.247 120.400 0.010 0.000 2.194 170 D HA -0.018 4.621 4.640 -0.001 0.000 0.204 170 D C 2.053 178.391 176.300 0.064 0.000 0.964 170 D CA 0.504 54.522 54.000 0.030 0.000 0.846 170 D CB -0.160 40.634 40.800 -0.009 0.000 0.962 170 D HN 0.009 nan 8.370 nan 0.000 0.490 171 S N 0.591 116.303 115.700 0.020 0.000 2.355 171 S HA -0.164 4.306 4.470 -0.001 0.000 0.222 171 S C 1.900 176.518 174.600 0.031 0.000 1.031 171 S CA 0.798 59.085 58.200 0.144 0.000 0.993 171 S CB -0.112 63.263 63.200 0.292 0.000 0.859 171 S HN 0.279 nan 8.310 nan 0.000 0.453 172 Q N 1.218 120.708 119.800 -0.518 0.000 2.045 172 Q HA -0.228 4.111 4.340 -0.001 0.000 0.206 172 Q C 2.208 178.254 176.000 0.075 0.000 0.991 172 Q CA 1.743 57.320 55.803 -0.376 0.000 0.851 172 Q CB -0.150 28.344 28.738 -0.406 0.000 0.911 172 Q HN 0.389 nan 8.270 nan 0.000 0.418 173 K N -0.802 119.642 120.400 0.073 0.000 2.057 173 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 173 K C 2.079 178.781 176.600 0.171 0.000 1.049 173 K CA 1.446 57.809 56.287 0.126 0.000 0.931 173 K CB -0.313 32.255 32.500 0.112 0.000 0.714 173 K HN 0.280 nan 8.250 nan 0.000 0.440 174 Y N 1.559 121.915 120.300 0.093 0.000 2.181 174 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 174 Y C 1.823 177.748 175.900 0.041 0.000 1.146 174 Y CA 1.397 59.566 58.100 0.115 0.000 1.164 174 Y CB -0.095 38.502 38.460 0.230 0.000 0.982 174 Y HN 0.012 nan 8.280 nan 0.000 0.515 175 L N -1.506 119.755 121.223 0.063 0.000 2.093 175 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 175 L C 2.527 179.230 176.870 -0.279 0.000 1.085 175 L CA 1.343 56.023 54.840 -0.267 0.000 0.755 175 L CB -0.800 41.029 42.059 -0.384 0.000 0.904 175 L HN 0.080 nan 8.230 nan 0.000 0.435 176 S N -0.025 115.704 115.700 0.048 0.000 2.365 176 S HA -0.207 4.263 4.470 -0.001 0.000 0.225 176 S C 1.383 175.989 174.600 0.010 0.000 1.039 176 S CA 1.672 59.982 58.200 0.183 0.000 1.033 176 S CB -0.282 63.052 63.200 0.222 0.000 0.887 176 S HN 0.450 nan 8.310 nan 0.000 0.447 177 D N 1.170 121.521 120.400 -0.082 0.000 2.371 177 D HA 0.056 4.696 4.640 -0.001 0.000 0.221 177 D C -0.208 175.956 176.300 -0.227 0.000 0.986 177 D CA 0.567 54.489 54.000 -0.129 0.000 0.899 177 D CB -0.237 40.481 40.800 -0.137 0.000 0.902 177 D HN 0.417 nan 8.370 nan 0.000 0.530 178 N N -1.007 117.477 118.700 -0.360 0.000 2.666 178 N HA 0.065 4.805 4.740 -0.001 0.000 0.253 178 N C 0.407 175.541 175.510 -0.627 0.000 1.621 178 N CA -0.045 52.691 53.050 -0.523 0.000 0.785 178 N CB 1.397 39.393 38.487 -0.819 0.000 1.332 178 N HN -0.234 nan 8.380 nan 0.000 0.514 179 V N 0.320 120.051 119.914 -0.306 0.000 3.078 179 V HA -0.212 3.907 4.120 -0.001 0.000 0.265 179 V C 2.194 178.122 176.094 -0.275 0.000 1.122 179 V CA 1.312 63.425 62.300 -0.310 0.000 1.141 179 V CB -1.127 30.643 31.823 -0.089 0.000 0.735 179 V HN 0.733 nan 8.190 nan 0.000 0.498 180 H N -0.109 118.835 119.070 -0.210 0.000 2.521 180 H HA -0.012 4.544 4.556 -0.001 0.000 0.286 180 H C 1.941 177.190 175.328 -0.131 0.000 1.034 180 H CA 0.995 56.948 56.048 -0.158 0.000 1.278 180 H CB -0.377 29.268 29.762 -0.195 0.000 1.386 180 H HN 0.420 nan 8.280 nan 0.000 0.567 181 L N 1.230 122.077 121.223 -0.627 0.000 2.275 181 L HA -0.034 4.305 4.340 -0.001 0.000 0.215 181 L C 0.719 177.423 176.870 -0.276 0.000 1.119 181 L CA 0.177 54.789 54.840 -0.380 0.000 0.790 181 L CB 0.051 41.812 42.059 -0.498 0.000 0.919 181 L HN 0.034 nan 8.230 nan 0.000 0.443 182 V N 0.948 120.660 119.914 -0.337 0.000 2.229 182 V HA 0.086 4.206 4.120 -0.001 0.000 0.245 182 V C 0.130 176.115 176.094 -0.182 0.000 1.243 182 V CA -0.469 61.646 62.300 -0.310 0.000 1.176 182 V CB -1.023 30.562 31.823 -0.396 0.000 1.323 182 V HN 0.521 nan 8.190 nan 0.000 0.499 183 C N 0.968 120.173 119.300 -0.158 0.000 3.292 183 C HA 0.428 4.887 4.460 -0.001 0.000 0.338 183 C C 1.281 176.196 174.990 -0.125 0.000 1.323 183 C CA -0.709 58.217 59.018 -0.154 0.000 1.232 183 C CB 1.804 29.394 27.740 -0.250 0.000 1.517 183 C HN 0.555 nan 8.230 nan 0.000 0.470 184 E N 0.459 120.590 120.200 -0.116 0.000 2.130 184 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 184 E C 1.565 178.141 176.600 -0.041 0.000 0.998 184 E CA 2.325 58.687 56.400 -0.064 0.000 0.806 184 E CB 0.098 29.764 29.700 -0.058 0.000 0.738 184 E HN 0.793 nan 8.360 nan 0.000 0.459 185 E N -0.639 119.483 120.200 -0.130 0.000 2.110 185 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 185 E C 2.154 178.849 176.600 0.157 0.000 0.988 185 E CA 1.792 58.166 56.400 -0.043 0.000 0.804 185 E CB -0.544 28.996 29.700 -0.267 0.000 0.745 185 E HN 0.420 nan 8.360 nan 0.000 0.458 186 T N -1.160 113.487 114.554 0.156 0.000 2.737 186 T HA -0.062 4.288 4.350 -0.001 0.000 0.265 186 T C 2.121 176.967 174.700 0.243 0.000 1.038 186 T CA 1.284 63.540 62.100 0.260 0.000 1.144 186 T CB -0.569 68.410 68.868 0.185 0.000 0.866 186 T HN 0.137 nan 8.240 nan 0.000 0.434 187 A N 3.353 126.255 122.820 0.136 0.000 1.884 187 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 187 A C 2.368 180.062 177.584 0.184 0.000 1.197 187 A CA 2.325 54.442 52.037 0.133 0.000 0.637 187 A CB -1.196 17.837 19.000 0.056 0.000 0.827 187 A HN 0.606 nan 8.150 nan 0.000 0.450 188 N N -1.618 117.185 118.700 0.172 0.000 2.104 188 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 188 N C 1.575 177.225 175.510 0.234 0.000 1.024 188 N CA 1.836 54.995 53.050 0.183 0.000 0.853 188 N CB -0.720 37.857 38.487 0.151 0.000 1.008 188 N HN 0.719 nan 8.380 nan 0.000 0.424 189 Y N 1.473 121.881 120.300 0.180 0.000 2.220 189 Y HA 0.023 4.572 4.550 -0.001 0.000 0.291 189 Y C 2.157 178.222 175.900 0.274 0.000 1.129 189 Y CA 1.052 59.274 58.100 0.203 0.000 1.161 189 Y CB -0.357 38.222 38.460 0.199 0.000 0.997 189 Y HN -0.056 nan 8.280 nan 0.000 0.522 190 L N -1.028 120.429 121.223 0.389 0.000 2.043 190 L HA -0.281 4.059 4.340 -0.001 0.000 0.212 190 L C 2.342 179.381 176.870 0.282 0.000 1.075 190 L CA 1.405 56.478 54.840 0.389 0.000 0.752 190 L CB -0.909 41.383 42.059 0.388 0.000 0.891 190 L HN 0.132 nan 8.230 nan 0.000 0.432 191 V N -0.116 119.952 119.914 0.258 0.000 2.287 191 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 191 V C 2.399 178.552 176.094 0.098 0.000 1.053 191 V CA 1.564 64.012 62.300 0.246 0.000 1.027 191 V CB -0.427 31.524 31.823 0.213 0.000 0.646 191 V HN 0.290 nan 8.190 nan 0.000 0.447 192 I N -1.310 119.289 120.570 0.048 0.000 2.252 192 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 192 I C 2.213 178.332 176.117 0.004 0.000 1.102 192 I CA 1.305 62.597 61.300 -0.014 0.000 1.385 192 I CB -1.282 36.683 38.000 -0.058 0.000 1.064 192 I HN 0.518 nan 8.210 nan 0.000 0.414 193 W N 1.676 122.805 121.300 -0.285 0.000 2.338 193 W HA -0.243 4.417 4.660 -0.001 0.000 0.304 193 W C 2.821 179.296 176.519 -0.073 0.000 1.212 193 W CA 1.046 58.261 57.345 -0.216 0.000 1.264 193 W CB -0.788 28.528 29.460 -0.241 0.000 1.142 193 W HN 0.149 nan 8.180 nan 0.000 0.512 194 C N 0.117 119.386 119.300 -0.052 0.000 2.413 194 C HA -0.234 4.226 4.460 -0.001 0.000 0.276 194 C C 2.765 177.673 174.990 -0.138 0.000 1.236 194 C CA 1.366 60.295 59.018 -0.148 0.000 1.735 194 C CB -1.502 26.244 27.740 0.010 0.000 2.031 194 C HN 0.301 nan 8.230 nan 0.000 0.474 195 I N 1.231 121.746 120.570 -0.092 0.000 2.163 195 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 195 I C 2.170 178.250 176.117 -0.062 0.000 1.085 195 I CA 1.726 62.975 61.300 -0.084 0.000 1.347 195 I CB -0.662 37.296 38.000 -0.069 0.000 1.044 195 I HN 0.338 nan 8.210 nan 0.000 0.408 196 D N 0.959 121.343 120.400 -0.026 0.000 2.104 196 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 196 D C 2.359 178.638 176.300 -0.035 0.000 0.994 196 D CA 1.379 55.383 54.000 0.008 0.000 0.830 196 D CB -0.453 40.413 40.800 0.110 0.000 0.959 196 D HN 0.315 nan 8.370 nan 0.000 0.452 197 L N 0.472 121.616 121.223 -0.131 0.000 2.012 197 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 197 L C 2.521 179.318 176.870 -0.121 0.000 1.073 197 L CA 1.208 55.942 54.840 -0.175 0.000 0.748 197 L CB -0.371 41.468 42.059 -0.367 0.000 0.891 197 L HN -0.029 nan 8.230 nan 0.000 0.431 198 E N 0.162 120.290 120.200 -0.120 0.000 2.077 198 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 198 E C 2.075 178.637 176.600 -0.065 0.000 0.989 198 E CA 1.330 57.675 56.400 -0.092 0.000 0.800 198 E CB -0.165 29.479 29.700 -0.094 0.000 0.746 198 E HN 0.196 nan 8.360 nan 0.000 0.452 199 V N 1.271 121.152 119.914 -0.055 0.000 2.332 199 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 199 V C 1.825 177.902 176.094 -0.029 0.000 1.055 199 V CA 2.328 64.606 62.300 -0.036 0.000 1.038 199 V CB -0.641 31.168 31.823 -0.024 0.000 0.651 199 V HN 0.344 nan 8.190 nan 0.000 0.450 200 E N -0.456 119.729 120.200 -0.025 0.000 2.516 200 E HA -0.094 4.255 4.350 -0.001 0.000 0.199 200 E C 0.593 177.178 176.600 -0.026 0.000 1.069 200 E CA 0.331 56.722 56.400 -0.015 0.000 0.876 200 E CB -0.129 29.572 29.700 0.001 0.000 0.843 200 E HN 0.654 nan 8.360 nan 0.000 0.530 201 E N -0.284 119.893 120.200 -0.038 0.000 3.070 201 E HA -0.225 4.124 4.350 -0.001 0.000 0.285 201 E C -0.499 176.074 176.600 -0.045 0.000 0.972 201 E CA 0.441 56.816 56.400 -0.040 0.000 0.915 201 E CB -1.114 28.567 29.700 -0.032 0.000 1.466 201 E HN 0.250 nan 8.360 nan 0.000 0.432 202 K N 0.351 120.717 120.400 -0.057 0.000 2.758 202 K HA 0.211 4.531 4.320 -0.001 0.000 0.250 202 K C 1.068 177.610 176.600 -0.096 0.000 1.268 202 K CA -0.241 56.003 56.287 -0.072 0.000 1.228 202 K CB 0.118 32.571 32.500 -0.078 0.000 1.715 202 K HN 0.205 nan 8.250 nan 0.000 0.334 203 C N 0.340 119.595 119.300 -0.075 0.000 2.432 203 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 203 C C 2.772 177.717 174.990 -0.075 0.000 1.249 203 C CA 1.274 60.248 59.018 -0.073 0.000 1.725 203 C CB -0.646 27.062 27.740 -0.053 0.000 2.028 203 C HN 0.785 nan 8.230 nan 0.000 0.477 204 A N 0.284 123.064 122.820 -0.067 0.000 1.877 204 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 204 A C 2.063 179.593 177.584 -0.090 0.000 1.186 204 A CA 1.809 53.807 52.037 -0.065 0.000 0.620 204 A CB -0.742 18.225 19.000 -0.055 0.000 0.822 204 A HN 0.487 nan 8.150 nan 0.000 0.443 205 L N -0.827 120.329 121.223 -0.111 0.000 2.083 205 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 205 L C 2.362 179.103 176.870 -0.216 0.000 1.083 205 L CA 2.114 56.858 54.840 -0.159 0.000 0.752 205 L CB -0.494 41.462 42.059 -0.171 0.000 0.899 205 L HN 0.491 nan 8.230 nan 0.000 0.433 206 M N -0.543 118.933 119.600 -0.205 0.000 2.149 206 M HA -0.244 4.235 4.480 -0.001 0.000 0.261 206 M C 1.947 178.182 176.300 -0.107 0.000 1.064 206 M CA 1.869 57.047 55.300 -0.203 0.000 1.102 206 M CB -0.516 31.992 32.600 -0.153 0.000 1.369 206 M HN 0.446 nan 8.290 nan 0.000 0.408 207 E N -0.502 119.654 120.200 -0.074 0.000 2.106 207 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 207 E C 1.915 178.500 176.600 -0.026 0.000 0.984 207 E CA 1.329 57.716 56.400 -0.022 0.000 0.806 207 E CB -0.229 29.460 29.700 -0.019 0.000 0.750 207 E HN 0.589 nan 8.360 nan 0.000 0.458 208 Q N 1.134 120.886 119.800 -0.080 0.000 2.050 208 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 208 Q C 2.138 178.093 176.000 -0.074 0.000 0.980 208 Q CA 1.497 57.240 55.803 -0.100 0.000 0.840 208 Q CB -0.105 28.553 28.738 -0.134 0.000 0.898 208 Q HN 0.088 nan 8.270 nan 0.000 0.424 209 V N 0.944 120.786 119.914 -0.121 0.000 2.358 209 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 209 V C 2.359 178.444 176.094 -0.015 0.000 1.047 209 V CA 1.637 63.880 62.300 -0.095 0.000 1.035 209 V CB -1.398 30.254 31.823 -0.285 0.000 0.658 209 V HN 0.541 nan 8.190 nan 0.000 0.452 210 A N -0.374 122.458 122.820 0.020 0.000 1.917 210 A HA -0.336 3.983 4.320 -0.001 0.000 0.219 210 A C 2.268 179.729 177.584 -0.205 0.000 1.182 210 A CA 2.227 54.276 52.037 0.019 0.000 0.633 210 A CB -0.977 18.169 19.000 0.244 0.000 0.819 210 A HN 0.716 nan 8.150 nan 0.000 0.448 211 H N -0.605 118.382 119.070 -0.138 0.000 2.352 211 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 211 H C 1.838 177.123 175.328 -0.072 0.000 1.097 211 H CA 1.995 57.992 56.048 -0.086 0.000 1.311 211 H CB -0.022 29.737 29.762 -0.004 0.000 1.377 211 H HN 0.438 nan 8.280 nan 0.000 0.504 212 Q N -0.150 119.680 119.800 0.049 0.000 2.230 212 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 212 Q C 2.288 178.325 176.000 0.061 0.000 0.963 212 Q CA 1.183 57.001 55.803 0.024 0.000 0.866 212 Q CB -0.297 28.332 28.738 -0.183 0.000 0.931 212 Q HN 0.509 nan 8.270 nan 0.000 0.452 213 T N 1.480 115.973 114.554 -0.102 0.000 2.674 213 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 213 T C 1.917 176.341 174.700 -0.461 0.000 1.039 213 T CA 0.912 62.879 62.100 -0.221 0.000 1.150 213 T CB -0.211 68.411 68.868 -0.410 0.000 0.864 213 T HN 0.067 nan 8.240 nan 0.000 0.427 214 I N 0.908 121.015 120.570 -0.772 0.000 2.264 214 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 214 I C 2.415 178.017 176.117 -0.857 0.000 1.111 214 I CA 0.785 61.483 61.300 -1.004 0.000 1.382 214 I CB -0.554 36.722 38.000 -1.207 0.000 1.060 214 I HN 0.054 nan 8.210 nan 0.000 0.418 215 V N -0.320 119.352 119.914 -0.403 0.000 2.255 215 V HA -0.355 3.764 4.120 -0.001 0.000 0.247 215 V C 2.460 178.396 176.094 -0.263 0.000 1.051 215 V CA 2.206 64.422 62.300 -0.140 0.000 1.018 215 V CB -0.598 31.400 31.823 0.291 0.000 0.641 215 V HN 0.441 nan 8.190 nan 0.000 0.445 216 M N -0.150 119.410 119.600 -0.067 0.000 2.086 216 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 216 M C 2.153 178.367 176.300 -0.143 0.000 1.067 216 M CA 1.811 57.066 55.300 -0.076 0.000 1.116 216 M CB -0.770 31.842 32.600 0.021 0.000 1.348 216 M HN 0.355 nan 8.290 nan 0.000 0.407 217 Q N -1.121 118.569 119.800 -0.183 0.000 2.096 217 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 217 Q C 1.932 177.949 176.000 0.028 0.000 0.982 217 Q CA 1.630 57.369 55.803 -0.107 0.000 0.850 217 Q CB -0.371 28.272 28.738 -0.159 0.000 0.901 217 Q HN 0.439 nan 8.270 nan 0.000 0.422 218 F N 0.457 120.254 119.950 -0.255 0.000 2.216 218 F HA -0.138 4.389 4.527 -0.001 0.000 0.300 218 F C 2.056 177.619 175.800 -0.396 0.000 1.085 218 F CA 0.507 58.335 58.000 -0.287 0.000 1.326 218 F CB -0.742 38.119 39.000 -0.232 0.000 1.027 218 F HN 0.064 nan 8.300 nan 0.000 0.497 219 I N -0.290 120.055 120.570 -0.375 0.000 2.179 219 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 219 I C 2.325 178.408 176.117 -0.056 0.000 1.088 219 I CA 1.260 62.414 61.300 -0.243 0.000 1.357 219 I CB -0.605 37.267 38.000 -0.213 0.000 1.051 219 I HN 0.044 nan 8.210 nan 0.000 0.409 220 L N -0.047 121.151 121.223 -0.041 0.000 2.093 220 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 220 L C 2.476 179.356 176.870 0.016 0.000 1.085 220 L CA 1.252 56.087 54.840 -0.009 0.000 0.755 220 L CB -0.582 41.469 42.059 -0.014 0.000 0.904 220 L HN 0.252 nan 8.230 nan 0.000 0.435 221 E N 0.375 120.598 120.200 0.039 0.000 2.028 221 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 221 E C 2.126 178.745 176.600 0.031 0.000 0.988 221 E CA 1.206 57.632 56.400 0.044 0.000 0.799 221 E CB -0.118 29.623 29.700 0.068 0.000 0.755 221 E HN 0.262 nan 8.360 nan 0.000 0.447 222 L N 0.702 121.951 121.223 0.042 0.000 2.127 222 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 222 L C 2.056 178.948 176.870 0.037 0.000 1.089 222 L CA 2.070 56.940 54.840 0.049 0.000 0.757 222 L CB -0.450 41.669 42.059 0.100 0.000 0.899 222 L HN 0.088 nan 8.230 nan 0.000 0.434 223 A N -0.377 122.464 122.820 0.035 0.000 1.873 223 A HA -0.198 4.121 4.320 -0.001 0.000 0.215 223 A C 2.302 179.898 177.584 0.020 0.000 1.186 223 A CA 1.841 53.897 52.037 0.031 0.000 0.616 223 A CB -0.523 18.496 19.000 0.033 0.000 0.823 223 A HN 0.505 nan 8.150 nan 0.000 0.442 224 K N 0.213 120.622 120.400 0.016 0.000 2.103 224 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 224 K C 2.347 178.953 176.600 0.010 0.000 1.048 224 K CA 1.497 57.791 56.287 0.011 0.000 0.930 224 K CB -0.287 32.219 32.500 0.011 0.000 0.716 224 K HN 0.455 nan 8.250 nan 0.000 0.444 225 S N 1.692 117.399 115.700 0.011 0.000 2.353 225 S HA -0.114 4.355 4.470 -0.001 0.000 0.222 225 S C 1.838 176.442 174.600 0.006 0.000 1.035 225 S CA 1.179 59.383 58.200 0.007 0.000 1.025 225 S CB -0.225 62.979 63.200 0.007 0.000 0.902 225 S HN 0.242 nan 8.310 nan 0.000 0.440 226 L N 0.643 121.871 121.223 0.008 0.000 2.610 226 L HA 0.098 4.437 4.340 -0.001 0.000 0.232 226 L C 1.015 177.888 176.870 0.005 0.000 1.149 226 L CA 0.518 55.361 54.840 0.006 0.000 0.872 226 L CB -0.303 41.761 42.059 0.008 0.000 0.992 226 L HN 0.336 nan 8.230 nan 0.000 0.447 227 K N -2.522 117.882 120.400 0.006 0.000 3.575 227 K HA -0.189 4.131 4.320 -0.001 0.000 0.272 227 K C 0.496 177.100 176.600 0.007 0.000 1.019 227 K CA 0.912 57.202 56.287 0.005 0.000 1.123 227 K CB -1.651 30.851 32.500 0.003 0.000 1.364 227 K HN 0.116 nan 8.250 nan 0.000 0.482 228 V N 1.696 121.616 119.914 0.011 0.000 3.319 228 V HA 0.031 4.151 4.120 -0.001 0.000 0.303 228 V C 0.664 176.770 176.094 0.020 0.000 1.094 228 V CA 0.046 62.355 62.300 0.015 0.000 1.106 228 V CB 0.903 32.737 31.823 0.017 0.000 1.099 228 V HN 0.172 nan 8.190 nan 0.000 0.476 229 D N 1.945 122.360 120.400 0.025 0.000 2.351 229 D HA 0.200 4.839 4.640 -0.001 0.000 0.251 229 D C -1.423 174.910 176.300 0.055 0.000 1.137 229 D CA -1.265 52.754 54.000 0.031 0.000 0.879 229 D CB 1.432 42.251 40.800 0.031 0.000 1.181 229 D HN 0.233 nan 8.370 nan 0.000 0.448 230 P HA -0.158 nan 4.420 nan 0.000 0.218 230 P C 0.883 178.290 177.300 0.180 0.000 1.148 230 P CA 1.028 64.179 63.100 0.084 0.000 0.822 230 P CB 0.180 31.896 31.700 0.027 0.000 0.784 231 R N -0.610 119.977 120.500 0.145 0.000 2.328 231 R HA 0.082 4.421 4.340 -0.001 0.000 0.207 231 R C 1.780 178.290 176.300 0.349 0.000 1.056 231 R CA 1.103 57.338 56.100 0.225 0.000 1.016 231 R CB -0.370 29.990 30.300 0.100 0.000 0.872 231 R HN 0.177 nan 8.270 nan 0.000 0.471 232 A N -1.191 121.756 122.820 0.211 0.000 2.508 232 A HA 0.087 4.407 4.320 -0.001 0.000 0.250 232 A C 1.382 178.981 177.584 0.026 0.000 1.208 232 A CA -0.003 52.096 52.037 0.103 0.000 0.960 232 A CB 0.158 19.195 19.000 0.062 0.000 1.099 232 A HN 0.490 nan 8.150 nan 0.000 0.542 233 C N -2.355 116.982 119.300 0.061 0.000 4.100 233 C HA 0.319 4.779 4.460 -0.001 0.000 0.393 233 C C 2.120 177.118 174.990 0.014 0.000 1.619 233 C CA 0.365 59.387 59.018 0.006 0.000 1.976 233 C CB -1.707 26.056 27.740 0.037 0.000 2.992 233 C HN 0.682 nan 8.230 nan 0.000 0.694 234 F N 2.939 122.939 119.950 0.084 0.000 2.184 234 F HA -0.031 4.496 4.527 -0.001 0.000 0.301 234 F C 2.271 178.225 175.800 0.257 0.000 1.076 234 F CA 1.799 59.881 58.000 0.136 0.000 1.295 234 F CB -0.864 38.221 39.000 0.141 0.000 1.026 234 F HN 0.089 nan 8.300 nan 0.000 0.494 235 R N 0.781 120.915 120.500 -0.609 0.000 2.189 235 R HA -0.151 4.188 4.340 -0.001 0.000 0.223 235 R C 2.282 178.573 176.300 -0.014 0.000 1.092 235 R CA 1.486 57.420 56.100 -0.277 0.000 0.989 235 R CB -0.390 29.647 30.300 -0.438 0.000 0.876 235 R HN 0.729 nan 8.270 nan 0.000 0.457 236 Q N -0.971 118.804 119.800 -0.042 0.000 2.424 236 Q HA -0.057 4.282 4.340 -0.001 0.000 0.204 236 Q C 1.605 177.578 176.000 -0.045 0.000 0.933 236 Q CA 0.459 56.239 55.803 -0.038 0.000 0.929 236 Q CB -0.198 28.508 28.738 -0.053 0.000 1.037 236 Q HN 0.226 nan 8.270 nan 0.000 0.511 237 F N 1.104 120.976 119.950 -0.130 0.000 2.102 237 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 237 F C 1.290 176.897 175.800 -0.321 0.000 1.105 237 F CA 1.476 59.329 58.000 -0.245 0.000 1.239 237 F CB -0.177 38.632 39.000 -0.319 0.000 0.991 237 F HN 0.037 nan 8.300 nan 0.000 0.474 238 F N -0.042 119.897 119.950 -0.018 0.000 2.186 238 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 238 F C 2.504 178.129 175.800 -0.291 0.000 1.090 238 F CA 1.637 59.547 58.000 -0.150 0.000 1.307 238 F CB -1.104 37.977 39.000 0.135 0.000 1.019 238 F HN -0.131 nan 8.300 nan 0.000 0.489 239 T N -0.053 114.473 114.554 -0.048 0.000 2.746 239 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 239 T C 2.033 176.586 174.700 -0.245 0.000 1.039 239 T CA 1.125 63.155 62.100 -0.116 0.000 1.142 239 T CB -0.106 68.715 68.868 -0.079 0.000 0.866 239 T HN 0.098 nan 8.240 nan 0.000 0.444 240 K N 0.517 120.702 120.400 -0.357 0.000 2.103 240 K HA 0.106 4.426 4.320 -0.001 0.000 0.204 240 K C 2.266 178.480 176.600 -0.643 0.000 1.052 240 K CA 0.740 56.748 56.287 -0.464 0.000 0.945 240 K CB -0.474 31.741 32.500 -0.476 0.000 0.722 240 K HN 0.289 nan 8.250 nan 0.000 0.443 241 I N 1.897 121.943 120.570 -0.873 0.000 2.315 241 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 241 I C 1.845 177.504 176.117 -0.763 0.000 1.117 241 I CA 1.443 62.136 61.300 -1.010 0.000 1.404 241 I CB 0.077 37.160 38.000 -1.528 0.000 1.071 241 I HN 0.020 nan 8.210 nan 0.000 0.419 242 K N -0.542 119.508 120.400 -0.584 0.000 2.209 242 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 242 K C 1.067 177.559 176.600 -0.180 0.000 1.048 242 K CA 1.688 57.792 56.287 -0.305 0.000 0.940 242 K CB -0.204 32.222 32.500 -0.124 0.000 0.729 242 K HN 0.478 nan 8.250 nan 0.000 0.451 243 T N -2.371 112.051 114.554 -0.220 0.000 3.331 243 T HA 0.493 4.842 4.350 -0.001 0.000 0.282 243 T C 0.144 174.735 174.700 -0.180 0.000 1.010 243 T CA -0.691 61.319 62.100 -0.151 0.000 0.928 243 T CB 0.480 69.280 68.868 -0.113 0.000 1.154 243 T HN 0.070 nan 8.240 nan 0.000 0.516 244 A N 1.587 124.257 122.820 -0.250 0.000 2.483 244 A HA 0.379 4.699 4.320 -0.001 0.000 0.238 244 A C 0.315 177.846 177.584 -0.088 0.000 1.070 244 A CA -0.354 51.524 52.037 -0.265 0.000 0.770 244 A CB -0.012 18.787 19.000 -0.335 0.000 1.008 244 A HN 0.544 nan 8.150 nan 0.000 0.497 245 D N 0.602 120.975 120.400 -0.045 0.000 2.419 245 D HA -0.022 4.617 4.640 -0.001 0.000 0.236 245 D C 1.420 177.769 176.300 0.082 0.000 1.165 245 D CA 0.094 54.109 54.000 0.025 0.000 0.882 245 D CB 0.392 41.215 40.800 0.039 0.000 1.201 245 D HN 0.671 nan 8.370 nan 0.000 0.443 246 R N 1.271 121.809 120.500 0.063 0.000 2.140 246 R HA -0.286 4.053 4.340 -0.001 0.000 0.250 246 R C 1.597 177.955 176.300 0.096 0.000 1.150 246 R CA 1.917 58.062 56.100 0.074 0.000 0.966 246 R CB 0.048 30.379 30.300 0.052 0.000 0.869 246 R HN 0.394 nan 8.270 nan 0.000 0.445 247 Q N -1.301 118.554 119.800 0.092 0.000 2.172 247 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 247 Q C 1.612 177.665 176.000 0.089 0.000 0.964 247 Q CA 1.550 57.400 55.803 0.078 0.000 0.855 247 Q CB -0.313 28.462 28.738 0.062 0.000 0.918 247 Q HN 0.463 nan 8.270 nan 0.000 0.444 248 Y N 0.174 120.489 120.300 0.024 0.000 2.114 248 Y HA -0.267 4.282 4.550 -0.001 0.000 0.284 248 Y C 1.820 177.786 175.900 0.110 0.000 1.143 248 Y CA 1.493 59.613 58.100 0.033 0.000 1.135 248 Y CB 0.042 38.488 38.460 -0.023 0.000 0.980 248 Y HN 0.073 nan 8.280 nan 0.000 0.499 249 M N 0.238 119.983 119.600 0.242 0.000 2.213 249 M HA -0.193 4.287 4.480 -0.001 0.000 0.263 249 M C 1.886 178.306 176.300 0.200 0.000 1.062 249 M CA 1.575 57.008 55.300 0.221 0.000 1.105 249 M CB -1.113 31.589 32.600 0.169 0.000 1.385 249 M HN 0.401 nan 8.290 nan 0.000 0.417 250 E N -0.210 120.066 120.200 0.126 0.000 2.077 250 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 250 E C 2.137 178.790 176.600 0.088 0.000 0.989 250 E CA 1.264 57.726 56.400 0.105 0.000 0.800 250 E CB -0.324 29.418 29.700 0.070 0.000 0.746 250 E HN 0.623 nan 8.360 nan 0.000 0.452 251 G N 0.346 109.158 108.800 0.020 0.000 2.408 251 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.215 251 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.215 251 G C 1.322 176.240 174.900 0.030 0.000 1.156 251 G CA 0.114 45.202 45.100 -0.021 0.000 0.793 251 G HN 0.216 nan 8.290 nan 0.000 0.535 252 F N 2.381 122.264 119.950 -0.111 0.000 2.063 252 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 252 F C 2.534 178.408 175.800 0.124 0.000 1.109 252 F CA 2.136 60.201 58.000 0.109 0.000 1.212 252 F CB -0.088 39.009 39.000 0.162 0.000 0.973 252 F HN 0.069 nan 8.300 nan 0.000 0.480 253 N N 0.604 119.547 118.700 0.404 0.000 2.149 253 N HA -0.193 4.547 4.740 -0.001 0.000 0.188 253 N C 1.426 176.998 175.510 0.103 0.000 1.019 253 N CA 1.707 54.910 53.050 0.254 0.000 0.857 253 N CB -0.671 37.972 38.487 0.261 0.000 0.997 253 N HN 0.420 nan 8.380 nan 0.000 0.426 254 D N 1.079 121.525 120.400 0.077 0.000 2.117 254 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 254 D C 1.734 178.051 176.300 0.028 0.000 0.987 254 D CA 0.893 54.921 54.000 0.047 0.000 0.829 254 D CB -0.156 40.666 40.800 0.037 0.000 0.961 254 D HN 0.453 nan 8.370 nan 0.000 0.460 255 E N 0.022 120.227 120.200 0.007 0.000 2.107 255 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 255 E C 2.064 178.623 176.600 -0.068 0.000 0.982 255 E CA 0.079 56.479 56.400 -0.001 0.000 0.809 255 E CB -0.036 29.710 29.700 0.077 0.000 0.756 255 E HN 0.076 nan 8.360 nan 0.000 0.459 256 L N 1.884 122.993 121.223 -0.189 0.000 1.990 256 L HA -0.224 4.116 4.340 -0.001 0.000 0.213 256 L C 2.020 178.917 176.870 0.046 0.000 1.072 256 L CA 1.920 56.665 54.840 -0.159 0.000 0.755 256 L CB -0.416 41.542 42.059 -0.167 0.000 0.889 256 L HN -0.028 nan 8.230 nan 0.000 0.432 257 E N 0.026 120.256 120.200 0.050 0.000 2.051 257 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 257 E C 2.230 178.867 176.600 0.061 0.000 0.991 257 E CA 1.433 57.871 56.400 0.062 0.000 0.799 257 E CB -0.654 29.075 29.700 0.049 0.000 0.748 257 E HN 0.633 nan 8.360 nan 0.000 0.449 258 A N 0.737 123.592 122.820 0.058 0.000 1.908 258 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 258 A C 2.159 179.781 177.584 0.064 0.000 1.181 258 A CA 1.484 53.549 52.037 0.048 0.000 0.627 258 A CB -0.929 18.099 19.000 0.047 0.000 0.818 258 A HN 0.328 nan 8.150 nan 0.000 0.445 259 F N 0.689 120.603 119.950 -0.061 0.000 2.126 259 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 259 F C 2.148 177.912 175.800 -0.060 0.000 1.096 259 F CA 2.206 60.164 58.000 -0.071 0.000 1.255 259 F CB -0.107 38.825 39.000 -0.114 0.000 0.997 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 K N -0.045 120.435 120.400 0.132 0.000 2.147 260 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 260 K C 1.974 178.520 176.600 -0.091 0.000 1.049 260 K CA 1.306 57.602 56.287 0.014 0.000 0.936 260 K CB -0.177 32.371 32.500 0.080 0.000 0.722 260 K HN 0.331 nan 8.250 nan 0.000 0.446 261 E N 0.749 120.910 120.200 -0.066 0.000 2.046 261 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 261 E C 2.009 178.538 176.600 -0.118 0.000 0.982 261 E CA 0.959 57.316 56.400 -0.072 0.000 0.800 261 E CB -0.058 29.620 29.700 -0.036 0.000 0.756 261 E HN 0.270 nan 8.360 nan 0.000 0.449 262 R N 0.516 120.921 120.500 -0.158 0.000 2.117 262 R HA -0.108 4.232 4.340 -0.001 0.000 0.243 262 R C 2.452 178.597 176.300 -0.257 0.000 1.143 262 R CA 1.203 57.186 56.100 -0.195 0.000 0.968 262 R CB -0.526 29.643 30.300 -0.218 0.000 0.863 262 R HN 0.040 nan 8.270 nan 0.000 0.444 263 V N 0.977 120.672 119.914 -0.365 0.000 2.358 263 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 263 V C 2.306 178.287 176.094 -0.188 0.000 1.047 263 V CA 1.656 63.757 62.300 -0.332 0.000 1.035 263 V CB -0.435 31.153 31.823 -0.392 0.000 0.658 263 V HN 0.294 nan 8.190 nan 0.000 0.452 264 R N 0.175 120.585 120.500 -0.149 0.000 2.096 264 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 264 R C 2.439 178.689 176.300 -0.085 0.000 1.127 264 R CA 1.429 57.470 56.100 -0.099 0.000 0.968 264 R CB -0.791 29.464 30.300 -0.073 0.000 0.861 264 R HN 0.588 nan 8.270 nan 0.000 0.440 265 G N 0.884 109.630 108.800 -0.090 0.000 2.418 265 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 265 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 265 G C 1.359 176.218 174.900 -0.069 0.000 1.158 265 G CA 0.349 45.407 45.100 -0.070 0.000 0.771 265 G HN 0.230 nan 8.290 nan 0.000 0.545 266 R N 0.489 120.935 120.500 -0.090 0.000 2.096 266 R HA 0.013 4.352 4.340 -0.001 0.000 0.235 266 R C 2.986 179.248 176.300 -0.063 0.000 1.127 266 R CA 1.121 57.175 56.100 -0.078 0.000 0.968 266 R CB -0.343 29.901 30.300 -0.094 0.000 0.861 266 R HN 0.362 nan 8.270 nan 0.000 0.440 267 A N 1.935 124.712 122.820 -0.071 0.000 1.898 267 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 267 A C 2.097 179.654 177.584 -0.044 0.000 1.181 267 A CA 1.481 53.484 52.037 -0.057 0.000 0.620 267 A CB -0.394 18.567 19.000 -0.064 0.000 0.819 267 A HN 0.282 nan 8.150 nan 0.000 0.442 268 K N 0.135 120.508 120.400 -0.045 0.000 2.103 268 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 268 K C 1.820 178.405 176.600 -0.026 0.000 1.048 268 K CA 1.547 57.813 56.287 -0.035 0.000 0.930 268 K CB -0.436 32.043 32.500 -0.035 0.000 0.716 268 K HN 0.456 nan 8.250 nan 0.000 0.444 269 L N 0.642 121.848 121.223 -0.028 0.000 2.043 269 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 269 L C 2.784 179.646 176.870 -0.014 0.000 1.075 269 L CA 1.628 56.456 54.840 -0.020 0.000 0.752 269 L CB -0.391 41.655 42.059 -0.022 0.000 0.891 269 L HN 0.269 nan 8.230 nan 0.000 0.432 270 R N -0.304 120.185 120.500 -0.018 0.000 2.093 270 R HA -0.043 4.297 4.340 -0.001 0.000 0.224 270 R C 2.274 178.569 176.300 -0.009 0.000 1.101 270 R CA 0.973 57.066 56.100 -0.011 0.000 0.979 270 R CB -0.206 30.086 30.300 -0.013 0.000 0.877 270 R HN 0.305 nan 8.270 nan 0.000 0.441 271 I N 1.067 121.627 120.570 -0.015 0.000 2.179 271 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 271 I C 1.979 178.090 176.117 -0.009 0.000 1.088 271 I CA 1.510 62.800 61.300 -0.017 0.000 1.357 271 I CB -0.206 37.779 38.000 -0.025 0.000 1.051 271 I HN 0.186 nan 8.210 nan 0.000 0.409 272 E N 0.566 120.762 120.200 -0.006 0.000 2.110 272 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 272 E C 2.151 178.759 176.600 0.014 0.000 0.988 272 E CA 0.835 57.237 56.400 0.004 0.000 0.804 272 E CB -0.062 29.639 29.700 0.001 0.000 0.745 272 E HN 0.321 nan 8.360 nan 0.000 0.458 273 K N 0.613 121.019 120.400 0.010 0.000 2.032 273 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 273 K C 2.163 178.780 176.600 0.028 0.000 1.048 273 K CA 1.264 57.560 56.287 0.016 0.000 0.927 273 K CB -0.138 32.368 32.500 0.011 0.000 0.712 273 K HN 0.082 nan 8.250 nan 0.000 0.441 274 A N 0.752 123.587 122.820 0.024 0.000 1.930 274 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 274 A C 2.098 179.720 177.584 0.063 0.000 1.175 274 A CA 1.380 53.438 52.037 0.036 0.000 0.627 274 A CB -0.335 18.674 19.000 0.014 0.000 0.815 274 A HN 0.284 nan 8.150 nan 0.000 0.443 275 M N -0.919 118.710 119.600 0.048 0.000 2.229 275 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 275 M C 2.207 178.593 176.300 0.144 0.000 1.063 275 M CA 1.653 57.002 55.300 0.082 0.000 1.114 275 M CB -0.089 32.536 32.600 0.043 0.000 1.387 275 M HN 0.431 nan 8.290 nan 0.000 0.420 276 K N 0.373 120.826 120.400 0.087 0.000 2.116 276 K HA -0.133 4.186 4.320 -0.001 0.000 0.203 276 K C 1.567 178.208 176.600 0.068 0.000 1.052 276 K CA 1.267 57.595 56.287 0.068 0.000 0.952 276 K CB 0.103 32.628 32.500 0.041 0.000 0.729 276 K HN 0.356 nan 8.250 nan 0.000 0.446 277 E N -0.306 119.939 120.200 0.075 0.000 2.051 277 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 277 E C 1.851 178.506 176.600 0.092 0.000 0.991 277 E CA 1.507 57.947 56.400 0.067 0.000 0.799 277 E CB -0.323 29.414 29.700 0.062 0.000 0.748 277 E HN 0.356 nan 8.360 nan 0.000 0.449 278 Y N 1.805 122.106 120.300 0.002 0.000 2.193 278 Y HA -0.260 4.289 4.550 -0.001 0.000 0.285 278 Y C 1.904 177.805 175.900 0.002 0.000 1.166 278 Y CA 1.740 59.840 58.100 0.001 0.000 1.181 278 Y CB 0.107 38.567 38.460 0.001 0.000 0.976 278 Y HN -0.011 nan 8.280 nan 0.000 0.520 279 E N -0.592 119.602 120.200 -0.010 0.000 2.299 279 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 279 E C 2.023 178.553 176.600 -0.116 0.000 0.998 279 E CA 0.315 56.642 56.400 -0.122 0.000 0.851 279 E CB 0.029 29.747 29.700 0.031 0.000 0.795 279 E HN 0.470 nan 8.360 nan 0.000 0.492 280 E N 1.265 121.428 120.200 -0.062 0.000 2.085 280 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 280 E C 1.726 178.276 176.600 -0.083 0.000 0.994 280 E CA 1.063 57.433 56.400 -0.050 0.000 0.801 280 E CB 0.165 29.854 29.700 -0.018 0.000 0.743 280 E HN 0.300 nan 8.360 nan 0.000 0.453 281 E N 0.122 120.251 120.200 -0.119 0.000 2.152 281 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 281 E C 1.891 178.378 176.600 -0.188 0.000 0.983 281 E CA 0.411 56.732 56.400 -0.131 0.000 0.818 281 E CB 0.081 29.722 29.700 -0.098 0.000 0.758 281 E HN 0.144 nan 8.360 nan 0.000 0.467 282 E N 0.911 120.925 120.200 -0.310 0.000 2.118 282 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 282 E C 1.934 178.449 176.600 -0.143 0.000 0.992 282 E CA 0.774 57.011 56.400 -0.271 0.000 0.804 282 E CB -0.265 29.230 29.700 -0.343 0.000 0.741 282 E HN 0.194 nan 8.360 nan 0.000 0.458 283 R N 1.065 121.497 120.500 -0.115 0.000 2.070 283 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 283 R C 2.134 178.402 176.300 -0.053 0.000 1.138 283 R CA 1.558 57.618 56.100 -0.066 0.000 0.936 283 R CB -0.039 30.231 30.300 -0.050 0.000 0.839 283 R HN 0.010 nan 8.270 nan 0.000 0.429 284 K N 0.563 120.931 120.400 -0.054 0.000 2.107 284 K HA -0.236 4.084 4.320 -0.001 0.000 0.211 284 K C 2.148 178.725 176.600 -0.040 0.000 1.049 284 K CA 2.071 58.334 56.287 -0.041 0.000 0.927 284 K CB -0.186 32.290 32.500 -0.039 0.000 0.714 284 K HN 0.234 nan 8.250 nan 0.000 0.452 285 K N 0.570 120.938 120.400 -0.053 0.000 2.288 285 K HA -0.116 4.204 4.320 -0.001 0.000 0.201 285 K C 1.891 178.468 176.600 -0.038 0.000 1.048 285 K CA 0.948 57.207 56.287 -0.047 0.000 0.956 285 K CB 0.103 32.566 32.500 -0.062 0.000 0.746 285 K HN 0.224 nan 8.250 nan 0.000 0.461 286 R N 0.249 120.726 120.500 -0.038 0.000 2.397 286 R HA 0.171 4.511 4.340 -0.001 0.000 0.241 286 R C -0.091 176.198 176.300 -0.018 0.000 0.914 286 R CA -0.225 55.858 56.100 -0.027 0.000 1.071 286 R CB -0.099 30.184 30.300 -0.029 0.000 1.116 286 R HN -0.051 nan 8.270 nan 0.000 0.524 287 L N 2.405 123.617 121.223 -0.018 0.000 2.525 287 L HA 0.091 4.431 4.340 -0.001 0.000 0.278 287 L C 1.111 177.976 176.870 -0.009 0.000 1.218 287 L CA 0.297 55.131 54.840 -0.011 0.000 0.878 287 L CB 0.275 42.326 42.059 -0.012 0.000 1.127 287 L HN 0.312 nan 8.230 nan 0.000 0.492 288 G N 3.204 112.002 108.800 -0.003 0.000 2.683 288 G HA2 0.130 4.090 3.960 -0.001 0.000 0.260 288 G HA3 0.130 4.090 3.960 -0.001 0.000 0.260 288 G C -1.437 173.460 174.900 -0.006 0.000 1.238 288 G CA -0.687 44.412 45.100 -0.002 0.000 0.934 288 G HN 0.593 nan 8.290 nan 0.000 0.534 289 P HA 0.010 nan 4.420 nan 0.000 0.223 289 P C 1.240 178.535 177.300 -0.008 0.000 1.151 289 P CA 1.381 64.475 63.100 -0.010 0.000 0.787 289 P CB 0.210 31.901 31.700 -0.015 0.000 0.788 290 G N -1.098 107.700 108.800 -0.005 0.000 3.434 290 G HA2 0.362 4.322 3.960 -0.001 0.000 0.258 290 G HA3 0.362 4.322 3.960 -0.001 0.000 0.258 290 G C 1.019 175.916 174.900 -0.005 0.000 1.128 290 G CA 0.188 45.285 45.100 -0.005 0.000 0.792 290 G HN 0.375 nan 8.290 nan 0.000 0.539 291 G N -0.221 108.576 108.800 -0.005 0.000 2.162 291 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 291 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 291 G C 0.314 175.212 174.900 -0.003 0.000 0.976 291 G CA 0.362 45.459 45.100 -0.005 0.000 0.655 291 G HN 0.502 nan 8.290 nan 0.000 0.533 292 L N 0.598 121.820 121.223 -0.002 0.000 2.325 292 L HA 0.461 4.801 4.340 -0.001 0.000 0.279 292 L C 0.048 176.922 176.870 0.008 0.000 1.054 292 L CA -1.032 53.809 54.840 0.002 0.000 0.804 292 L CB 1.295 43.353 42.059 -0.002 0.000 1.200 292 L HN 0.051 nan 8.230 nan 0.000 0.436 293 D N 4.629 125.036 120.400 0.011 0.000 2.343 293 D HA 0.105 4.744 4.640 -0.001 0.000 0.255 293 D C -1.600 174.720 176.300 0.033 0.000 1.187 293 D CA -1.806 52.204 54.000 0.016 0.000 0.875 293 D CB 1.663 42.472 40.800 0.015 0.000 1.136 293 D HN 0.242 nan 8.370 nan 0.000 0.469 294 P HA -0.082 nan 4.420 nan 0.000 0.229 294 P C 1.495 178.846 177.300 0.085 0.000 1.160 294 P CA 0.175 63.309 63.100 0.058 0.000 0.777 294 P CB 0.592 32.316 31.700 0.040 0.000 0.814 295 V N 1.737 121.689 119.914 0.063 0.000 2.270 295 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 295 V C 2.658 178.824 176.094 0.120 0.000 1.043 295 V CA 2.031 64.385 62.300 0.089 0.000 1.014 295 V CB -1.189 30.664 31.823 0.050 0.000 0.645 295 V HN 0.183 nan 8.190 nan 0.000 0.447 296 E N 0.151 120.397 120.200 0.077 0.000 2.058 296 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 296 E C 2.250 178.894 176.600 0.073 0.000 0.997 296 E CA 1.588 58.027 56.400 0.066 0.000 0.801 296 E CB -0.474 29.252 29.700 0.044 0.000 0.746 296 E HN 0.468 nan 8.360 nan 0.000 0.450 297 V N 1.204 121.166 119.914 0.079 0.000 2.343 297 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 297 V C 2.204 178.351 176.094 0.088 0.000 1.051 297 V CA 1.887 64.231 62.300 0.074 0.000 1.036 297 V CB -0.733 31.127 31.823 0.062 0.000 0.654 297 V HN 0.247 nan 8.190 nan 0.000 0.451 298 Y N 1.794 122.102 120.300 0.013 0.000 2.102 298 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 298 Y C 2.561 178.460 175.900 -0.002 0.000 1.178 298 Y CA 2.220 60.322 58.100 0.003 0.000 1.146 298 Y CB -0.214 38.248 38.460 0.004 0.000 0.968 298 Y HN 0.335 nan 8.280 nan 0.000 0.504 299 E N -0.612 119.530 120.200 -0.096 0.000 2.216 299 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 299 E C 2.305 178.820 176.600 -0.141 0.000 0.988 299 E CA 1.113 57.410 56.400 -0.171 0.000 0.834 299 E CB -0.472 29.225 29.700 -0.006 0.000 0.772 299 E HN 0.614 nan 8.360 nan 0.000 0.479 300 S N 0.312 115.975 115.700 -0.062 0.000 2.522 300 S HA 0.030 4.500 4.470 -0.001 0.000 0.227 300 S C 1.151 175.737 174.600 -0.023 0.000 0.986 300 S CA -0.118 58.087 58.200 0.007 0.000 0.929 300 S CB -0.299 62.954 63.200 0.088 0.000 0.769 300 S HN 0.040 nan 8.310 nan 0.000 0.529 301 L N 2.173 123.295 121.223 -0.169 0.000 2.417 301 L HA 0.366 4.706 4.340 -0.001 0.000 0.268 301 L C -2.107 174.562 176.870 -0.336 0.000 1.158 301 L CA -2.209 52.430 54.840 -0.335 0.000 0.819 301 L CB -0.113 41.761 42.059 -0.308 0.000 1.112 301 L HN 0.043 nan 8.230 nan 0.000 0.458 302 P HA -0.047 nan 4.420 nan 0.000 0.267 302 P C -0.932 176.246 177.300 -0.203 0.000 1.195 302 P CA -0.128 62.830 63.100 -0.237 0.000 0.773 302 P CB 0.268 31.838 31.700 -0.217 0.000 0.837 303 E N 1.694 121.808 120.200 -0.143 0.000 2.413 303 E HA 0.073 4.423 4.350 -0.001 0.000 0.263 303 E C 0.146 176.690 176.600 -0.092 0.000 1.015 303 E CA -0.082 56.248 56.400 -0.116 0.000 0.916 303 E CB 0.371 30.026 29.700 -0.076 0.000 0.947 303 E HN 0.477 nan 8.360 nan 0.000 0.440 304 E N -0.166 119.994 120.200 -0.067 0.000 3.329 304 E HA -0.087 4.263 4.350 -0.001 0.000 0.126 304 E C -0.282 176.312 176.600 -0.009 0.000 0.652 304 E CA 0.103 56.481 56.400 -0.037 0.000 3.052 304 E CB -0.765 28.905 29.700 -0.050 0.000 1.270 304 E HN 0.424 nan 8.360 nan 0.000 0.771 305 L N 2.640 123.843 121.223 -0.033 0.000 2.467 305 L HA 0.145 4.484 4.340 -0.001 0.000 0.270 305 L C 0.211 177.165 176.870 0.139 0.000 1.205 305 L CA 0.164 55.010 54.840 0.010 0.000 0.828 305 L CB 0.069 42.100 42.059 -0.047 0.000 1.101 305 L HN 0.179 nan 8.230 nan 0.000 0.479 306 Q N 1.668 121.535 119.800 0.111 0.000 2.431 306 Q HA 0.032 4.371 4.340 -0.001 0.000 0.234 306 Q C 0.524 176.573 176.000 0.082 0.000 1.203 306 Q CA 0.317 56.172 55.803 0.085 0.000 0.902 306 Q CB 0.354 29.119 28.738 0.045 0.000 1.455 306 Q HN 0.271 nan 8.270 nan 0.000 0.515 307 K N 0.769 121.218 120.400 0.081 0.000 2.442 307 K HA -0.088 4.231 4.320 -0.001 0.000 0.198 307 K C 0.743 177.347 176.600 0.008 0.000 1.044 307 K CA 0.586 56.877 56.287 0.007 0.000 0.948 307 K CB -0.574 31.937 32.500 0.018 0.000 0.762 307 K HN 0.869 nan 8.250 nan 0.000 0.472 317 L N 1.587 122.829 121.223 0.032 0.000 2.554 317 L HA 0.149 4.489 4.340 -0.001 0.000 0.226 317 L C 2.223 179.093 176.870 -0.000 0.000 1.137 317 L CA 1.724 56.575 54.840 0.018 0.000 0.863 317 L CB -0.518 41.556 42.059 0.024 0.000 0.985 317 L HN 0.577 nan 8.230 nan 0.000 0.451 318 Q N -0.241 119.558 119.800 -0.002 0.000 2.008 318 Q HA -0.172 4.167 4.340 -0.001 0.000 0.196 318 Q C 1.836 177.819 176.000 -0.028 0.000 0.973 318 Q CA 1.829 57.625 55.803 -0.011 0.000 0.826 318 Q CB -0.342 28.393 28.738 -0.005 0.000 0.894 318 Q HN 0.500 nan 8.270 nan 0.000 0.439 319 D N -0.379 119.998 120.400 -0.039 0.000 2.200 319 D HA -0.266 4.374 4.640 -0.001 0.000 0.192 319 D C 1.546 177.788 176.300 -0.096 0.000 1.008 319 D CA 2.018 55.973 54.000 -0.075 0.000 0.872 319 D CB -0.334 40.404 40.800 -0.104 0.000 0.923 319 D HN 0.346 nan 8.370 nan 0.000 0.447 320 A N 0.347 123.117 122.820 -0.083 0.000 1.883 320 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 320 A C 2.493 180.046 177.584 -0.052 0.000 1.186 320 A CA 1.434 53.425 52.037 -0.077 0.000 0.624 320 A CB -0.784 18.192 19.000 -0.039 0.000 0.822 320 A HN 0.411 nan 8.150 nan 0.000 0.444 321 I N 0.142 120.691 120.570 -0.034 0.000 2.423 321 I HA -0.152 4.018 4.170 -0.001 0.000 0.254 321 I C 2.084 178.184 176.117 -0.029 0.000 1.151 321 I CA 1.550 62.836 61.300 -0.024 0.000 1.421 321 I CB -0.642 37.349 38.000 -0.015 0.000 1.079 321 I HN 0.343 nan 8.210 nan 0.000 0.431 322 S N 1.094 116.770 115.700 -0.040 0.000 2.894 322 S HA -0.044 4.426 4.470 -0.001 0.000 0.231 322 S C 0.849 175.423 174.600 -0.044 0.000 0.971 322 S CA 0.080 58.255 58.200 -0.042 0.000 1.005 322 S CB -0.489 62.680 63.200 -0.051 0.000 0.799 322 S HN 0.089 nan 8.310 nan 0.000 0.527 323 K N 2.330 122.706 120.400 -0.040 0.000 2.278 323 K HA 0.223 4.543 4.320 -0.001 0.000 0.237 323 K C -0.471 176.117 176.600 -0.019 0.000 1.229 323 K CA 0.297 56.565 56.287 -0.032 0.000 1.155 323 K CB -0.178 32.304 32.500 -0.030 0.000 1.590 323 K HN 0.414 nan 8.250 nan 0.000 0.290 324 M N 3.203 122.794 119.600 -0.015 0.000 2.134 324 M HA 0.122 4.602 4.480 -0.001 0.000 0.249 324 M C -1.611 174.687 176.300 -0.003 0.000 0.955 324 M CA -0.549 54.746 55.300 -0.009 0.000 1.037 324 M CB 1.586 34.179 32.600 -0.011 0.000 2.110 324 M HN 0.424 nan 8.290 nan 0.000 0.449 325 D N 2.969 123.370 120.400 0.002 0.000 3.008 325 D HA 0.130 4.769 4.640 -0.001 0.000 0.264 325 D C -2.727 173.581 176.300 0.013 0.000 1.035 325 D CA -0.601 53.406 54.000 0.010 0.000 0.749 325 D CB 0.036 40.850 40.800 0.024 0.000 2.193 325 D HN 0.246 nan 8.370 nan 0.000 0.466 326 P HA -0.089 nan 4.420 nan 0.000 0.200 326 P C 1.021 178.326 177.300 0.009 0.000 1.007 326 P CA 2.952 66.054 63.100 0.004 0.000 0.916 326 P CB -0.367 31.331 31.700 -0.004 0.000 0.696 327 T N -6.127 108.432 114.554 0.007 0.000 2.975 327 T HA 0.123 4.472 4.350 -0.001 0.000 0.261 327 T C 1.348 176.065 174.700 0.028 0.000 0.984 327 T CA -0.164 61.945 62.100 0.016 0.000 0.911 327 T CB -0.443 68.430 68.868 0.008 0.000 1.127 327 T HN -0.133 nan 8.240 nan 0.000 0.514 328 D N 2.300 122.707 120.400 0.013 0.000 2.203 328 D HA -0.131 4.509 4.640 -0.001 0.000 0.199 328 D C 2.200 178.566 176.300 0.109 0.000 0.997 328 D CA 1.590 55.603 54.000 0.022 0.000 0.863 328 D CB -0.209 40.606 40.800 0.026 0.000 0.928 328 D HN 0.625 nan 8.370 nan 0.000 0.458 329 A N 1.070 123.946 122.820 0.094 0.000 1.877 329 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 329 A C 2.116 179.742 177.584 0.070 0.000 1.186 329 A CA 1.588 53.680 52.037 0.092 0.000 0.620 329 A CB -0.456 18.567 19.000 0.039 0.000 0.822 329 A HN 0.111 nan 8.150 nan 0.000 0.443 330 K N -1.484 118.949 120.400 0.054 0.000 2.074 330 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 330 K C 1.905 178.532 176.600 0.046 0.000 1.048 330 K CA 2.101 58.416 56.287 0.046 0.000 0.926 330 K CB -0.393 32.134 32.500 0.045 0.000 0.713 330 K HN 0.611 nan 8.250 nan 0.000 0.444 331 Y N 0.745 120.995 120.300 -0.083 0.000 2.163 331 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 331 Y C 2.299 178.093 175.900 -0.176 0.000 1.136 331 Y CA 1.841 59.847 58.100 -0.157 0.000 1.147 331 Y CB -0.198 38.114 38.460 -0.247 0.000 0.987 331 Y HN 0.221 nan 8.280 nan 0.000 0.509 332 H N -1.379 117.699 119.070 0.012 0.000 2.403 332 H HA -0.087 4.468 4.556 -0.001 0.000 0.298 332 H C 2.148 177.418 175.328 -0.097 0.000 1.059 332 H CA 1.487 57.480 56.048 -0.091 0.000 1.363 332 H CB -0.122 29.651 29.762 0.018 0.000 1.410 332 H HN 0.379 nan 8.280 nan 0.000 0.528 333 M N 1.027 120.655 119.600 0.048 0.000 2.086 333 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 333 M C 2.406 178.724 176.300 0.030 0.000 1.067 333 M CA 1.390 56.697 55.300 0.013 0.000 1.116 333 M CB -0.637 31.951 32.600 -0.020 0.000 1.348 333 M HN 0.107 nan 8.290 nan 0.000 0.407 334 Q N 0.069 119.861 119.800 -0.013 0.000 2.112 334 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 334 Q C 2.040 178.012 176.000 -0.047 0.000 0.987 334 Q CA 2.025 57.814 55.803 -0.023 0.000 0.858 334 Q CB -0.167 28.540 28.738 -0.053 0.000 0.905 334 Q HN 0.479 nan 8.270 nan 0.000 0.420 335 R N -1.461 118.964 120.500 -0.126 0.000 2.148 335 R HA -0.015 4.324 4.340 -0.001 0.000 0.223 335 R C 2.461 178.758 176.300 -0.005 0.000 1.088 335 R CA 1.065 57.100 56.100 -0.109 0.000 0.985 335 R CB -0.350 29.822 30.300 -0.212 0.000 0.880 335 R HN 0.328 nan 8.270 nan 0.000 0.451 336 C N 0.263 119.588 119.300 0.041 0.000 2.440 336 C HA -0.007 4.452 4.460 -0.001 0.000 0.278 336 C C 2.419 177.495 174.990 0.145 0.000 1.295 336 C CA 0.448 59.532 59.018 0.109 0.000 1.738 336 C CB -0.593 27.227 27.740 0.134 0.000 1.987 336 C HN 0.430 nan 8.230 nan 0.000 0.492 337 I N 0.779 121.434 120.570 0.142 0.000 2.233 337 I HA -0.158 4.012 4.170 -0.001 0.000 0.243 337 I C 2.102 178.253 176.117 0.057 0.000 1.093 337 I CA 1.466 62.842 61.300 0.127 0.000 1.380 337 I CB -0.530 37.553 38.000 0.138 0.000 1.067 337 I HN 0.304 nan 8.210 nan 0.000 0.413 338 D N 0.390 120.809 120.400 0.032 0.000 2.264 338 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 338 D C 2.144 178.452 176.300 0.013 0.000 0.966 338 D CA 1.645 55.651 54.000 0.011 0.000 0.864 338 D CB 0.005 40.800 40.800 -0.008 0.000 0.933 338 D HN 0.371 nan 8.370 nan 0.000 0.499 339 S N -1.258 114.458 115.700 0.026 0.000 2.556 339 S HA 0.306 4.776 4.470 -0.001 0.000 0.216 339 S C 1.712 176.332 174.600 0.032 0.000 0.970 339 S CA 0.568 58.785 58.200 0.028 0.000 0.912 339 S CB 0.754 63.977 63.200 0.037 0.000 0.790 339 S HN 0.245 nan 8.310 nan 0.000 0.504 340 G N 1.504 110.327 108.800 0.038 0.000 2.184 340 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.264 340 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.264 340 G C 0.656 175.590 174.900 0.057 0.000 0.975 340 G CA 0.466 45.584 45.100 0.029 0.000 0.642 340 G HN 0.511 nan 8.290 nan 0.000 0.536 341 L N -2.343 118.937 121.223 0.094 0.000 2.081 341 L HA 0.061 4.400 4.340 -0.001 0.000 0.212 341 L C 1.426 178.439 176.870 0.238 0.000 1.080 341 L CA 1.466 56.388 54.840 0.137 0.000 0.754 341 L CB -0.057 42.089 42.059 0.146 0.000 0.893 341 L HN 0.399 nan 8.230 nan 0.000 0.433 342 W N -0.812 120.493 121.300 0.008 0.000 2.781 342 W HA 0.469 5.129 4.660 -0.000 0.000 0.333 342 W C -1.167 175.353 176.519 0.001 0.000 1.047 342 W CA -0.988 56.361 57.345 0.006 0.000 1.236 342 W CB 1.268 30.735 29.460 0.011 0.000 1.394 342 W HN -0.496 nan 8.180 nan 0.000 0.466 343 V N 7.962 127.560 119.914 -0.527 0.000 2.333 343 V HA 0.292 4.411 4.120 -0.001 0.000 0.274 343 V C -1.929 173.606 176.094 -0.932 0.000 1.028 343 V CA -1.878 60.112 62.300 -0.516 0.000 0.851 343 V CB 0.845 32.486 31.823 -0.305 0.000 1.000 343 V HN 0.380 nan 8.190 nan 0.000 0.456 344 P HA 0.164 nan 4.420 nan 0.000 0.266 344 P C 0.568 177.600 177.300 -0.446 0.000 1.215 344 P CA 0.045 62.694 63.100 -0.752 0.000 0.763 344 P CB 0.509 32.031 31.700 -0.298 0.000 0.806 345 N N 1.389 119.843 118.700 -0.410 0.000 2.396 345 N HA -0.046 4.694 4.740 -0.001 0.000 0.180 345 N C -0.415 175.013 175.510 -0.137 0.000 1.028 345 N CA 0.834 53.743 53.050 -0.235 0.000 0.893 345 N CB 0.273 38.662 38.487 -0.163 0.000 0.967 345 N HN 0.158 nan 8.380 nan 0.000 0.440 346 S N -0.641 114.992 115.700 -0.113 0.000 2.383 346 S HA 0.345 4.815 4.470 -0.001 0.000 0.196 346 S C 0.900 175.472 174.600 -0.047 0.000 1.364 346 S CA -0.250 57.914 58.200 -0.060 0.000 1.212 346 S CB 1.293 64.478 63.200 -0.026 0.000 1.171 346 S HN 0.413 nan 8.310 nan 0.000 0.456 347 K N 1.655 122.021 120.400 -0.057 0.000 2.127 347 K HA -0.029 4.291 4.320 -0.001 0.000 0.222 347 K C 0.891 177.495 176.600 0.006 0.000 1.034 347 K CA 2.313 58.578 56.287 -0.037 0.000 0.955 347 K CB -1.026 31.456 32.500 -0.031 0.000 0.786 347 K HN 1.693 nan 8.250 nan 0.000 0.465 348 A N 0.000 122.829 122.820 0.016 0.000 2.254 348 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 348 A CA 0.000 nan 52.037 nan 0.000 0.836 348 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486