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 1iil_1_G DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV DATA SEQUENCE ERSRHRPILQ AGLPANASTV VGGDVEFVCK VYSDAQPHIQ WIKHVEKNGS DATA SEQUENCE KYGPDGLPYL KVLKAAGVNT TDKEIEVLYI RNVTFEDAGE YTCLAGNSIG DATA SEQUENCE ISFHSAWLTV LPAPG 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.494 175.510 -0.027 0.000 1.280 150 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 150 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 151 K N 1.782 122.152 120.400 -0.050 0.000 2.249 151 K HA 0.607 4.921 4.320 -0.010 0.000 0.280 151 K C 0.229 176.698 176.600 -0.219 0.000 1.033 151 K CA 0.028 56.294 56.287 -0.036 0.000 0.946 151 K CB 0.498 33.006 32.500 0.014 0.000 1.005 151 K HN 0.619 nan 8.250 nan 0.000 0.469 152 R N -0.200 120.251 120.500 -0.081 0.000 2.716 152 R HA 0.742 5.076 4.340 -0.010 0.000 0.271 152 R C -0.443 175.926 176.300 0.116 0.000 1.028 152 R CA -0.500 55.522 56.100 -0.130 0.000 0.883 152 R CB 1.123 31.343 30.300 -0.134 0.000 1.250 152 R HN 0.729 nan 8.270 nan 0.000 0.465 153 A N 1.580 124.440 122.820 0.068 0.000 2.386 153 A HA 0.458 4.772 4.320 -0.010 0.000 0.246 153 A C -2.135 175.499 177.584 0.083 0.000 1.089 153 A CA -1.138 50.970 52.037 0.118 0.000 0.790 153 A CB -0.489 18.536 19.000 0.042 0.000 1.042 153 A HN 0.565 nan 8.150 nan 0.000 0.497 154 P HA 0.379 nan 4.420 nan 0.000 0.271 154 P C -1.184 176.023 177.300 -0.154 0.000 1.218 154 P CA 0.597 63.629 63.100 -0.113 0.000 0.780 154 P CB 0.208 31.759 31.700 -0.249 0.000 0.901 155 Y N -1.547 118.493 120.300 -0.433 0.000 2.552 155 Y HA 0.569 5.113 4.550 -0.010 0.000 0.337 155 Y C -1.555 174.103 175.900 -0.404 0.000 1.094 155 Y CA -1.980 55.840 58.100 -0.467 0.000 1.028 155 Y CB 0.443 38.759 38.460 -0.240 0.000 1.321 155 Y HN 0.346 nan 8.280 nan 0.000 0.456 156 W N 2.686 123.890 121.300 -0.161 0.000 2.304 156 W HA 0.366 5.020 4.660 -0.010 0.000 0.313 156 W C 1.000 177.380 176.519 -0.231 0.000 1.323 156 W CA 0.087 57.279 57.345 -0.255 0.000 1.223 156 W CB 1.562 30.929 29.460 -0.156 0.000 1.237 156 W HN 0.841 nan 8.180 nan 0.000 0.535 157 T N -1.289 113.215 114.554 -0.084 0.000 3.067 157 T HA -0.026 4.318 4.350 -0.010 0.000 0.257 157 T C 0.418 175.141 174.700 0.039 0.000 1.105 157 T CA 0.290 62.350 62.100 -0.068 0.000 1.104 157 T CB -0.069 68.702 68.868 -0.162 0.000 0.925 157 T HN 0.522 nan 8.240 nan 0.000 0.498 158 N N 0.874 119.599 118.700 0.043 0.000 2.751 158 N HA 0.124 4.857 4.740 -0.010 0.000 0.238 158 N C 0.785 176.293 175.510 -0.004 0.000 1.351 158 N CA 0.159 53.229 53.050 0.034 0.000 0.751 158 N CB 1.031 39.538 38.487 0.033 0.000 1.342 158 N HN 0.212 nan 8.380 nan 0.000 0.540 159 T N -1.685 112.874 114.554 0.009 0.000 3.007 159 T HA -0.080 4.264 4.350 -0.010 0.000 0.270 159 T C 1.824 176.496 174.700 -0.046 0.000 1.107 159 T CA 1.654 63.720 62.100 -0.056 0.000 1.118 159 T CB -0.179 68.692 68.868 0.005 0.000 0.889 159 T HN 0.499 nan 8.240 nan 0.000 0.506 160 E N 2.586 122.784 120.200 -0.004 0.000 2.051 160 E HA -0.131 4.213 4.350 -0.010 0.000 0.192 160 E C 2.015 178.626 176.600 0.019 0.000 0.991 160 E CA 1.447 57.853 56.400 0.011 0.000 0.799 160 E CB -0.899 28.814 29.700 0.021 0.000 0.748 160 E HN 0.788 nan 8.360 nan 0.000 0.449 161 K N -0.921 119.491 120.400 0.019 0.000 2.515 161 K HA 0.119 4.433 4.320 -0.010 0.000 0.196 161 K C 1.839 178.494 176.600 0.092 0.000 1.038 161 K CA 1.142 57.459 56.287 0.051 0.000 0.967 161 K CB 0.016 32.547 32.500 0.052 0.000 0.780 161 K HN 0.388 nan 8.250 nan 0.000 0.483 162 M N -0.723 118.882 119.600 0.009 0.000 2.308 162 M HA 0.057 4.531 4.480 -0.010 0.000 0.269 162 M C 1.002 177.341 176.300 0.064 0.000 1.040 162 M CA 0.280 55.567 55.300 -0.021 0.000 1.024 162 M CB 0.544 32.794 32.600 -0.584 0.000 1.465 162 M HN 0.035 nan 8.290 nan 0.000 0.517 163 E N 1.466 121.706 120.200 0.066 0.000 2.160 163 E HA -0.135 4.209 4.350 -0.010 0.000 0.195 163 E C 0.916 177.616 176.600 0.167 0.000 0.991 163 E CA 0.859 57.313 56.400 0.091 0.000 0.810 163 E CB 0.072 29.805 29.700 0.056 0.000 0.742 163 E HN 0.273 nan 8.360 nan 0.000 0.466 164 K N 1.519 122.048 120.400 0.214 0.000 2.278 164 K HA 0.049 4.363 4.320 -0.010 0.000 0.289 164 K C 0.604 177.477 176.600 0.456 0.000 1.080 164 K CA -0.006 56.404 56.287 0.205 0.000 0.934 164 K CB 0.348 32.869 32.500 0.036 0.000 1.093 164 K HN -0.032 nan 8.250 nan 0.000 0.459 165 R N 2.188 122.902 120.500 0.358 0.000 2.080 165 R HA 0.006 4.340 4.340 -0.010 0.000 0.222 165 R C 0.425 177.035 176.300 0.518 0.000 1.107 165 R CA 0.471 56.819 56.100 0.413 0.000 0.980 165 R CB 0.064 30.499 30.300 0.225 0.000 0.879 165 R HN 0.393 nan 8.270 nan 0.000 0.439 166 L N 1.747 123.197 121.223 0.378 0.000 2.257 166 L HA 0.247 4.581 4.340 -0.010 0.000 0.290 166 L C -1.394 175.644 176.870 0.280 0.000 1.044 166 L CA -0.381 54.674 54.840 0.358 0.000 0.810 166 L CB 0.903 43.086 42.059 0.207 0.000 1.193 166 L HN 0.041 nan 8.230 nan 0.000 0.425 167 H N 4.714 123.923 119.070 0.232 0.000 2.623 167 H HA 0.695 5.245 4.556 -0.010 0.000 0.299 167 H C -0.309 175.094 175.328 0.124 0.000 1.052 167 H CA -0.082 56.067 56.048 0.168 0.000 1.231 167 H CB 1.246 31.137 29.762 0.214 0.000 1.389 167 H HN 0.760 nan 8.280 nan 0.000 0.469 168 A N 3.700 126.595 122.820 0.125 0.000 2.258 168 A HA 0.632 4.946 4.320 -0.010 0.000 0.316 168 A C -0.383 177.233 177.584 0.054 0.000 1.279 168 A CA -0.619 51.473 52.037 0.092 0.000 0.876 168 A CB 0.149 19.186 19.000 0.062 0.000 1.170 168 A HN 0.544 nan 8.150 nan 0.000 0.520 169 V N 0.240 120.184 119.914 0.050 0.000 2.962 169 V HA 0.840 4.954 4.120 -0.010 0.000 0.313 169 V C -2.984 173.120 176.094 0.016 0.000 1.099 169 V CA -2.581 59.731 62.300 0.019 0.000 0.971 169 V CB 2.112 33.934 31.823 -0.001 0.000 1.028 169 V HN 0.668 nan 8.190 nan 0.000 0.430 170 P HA 0.311 nan 4.420 nan 0.000 0.275 170 P C -0.001 177.303 177.300 0.007 0.000 1.227 170 P CA 0.266 63.372 63.100 0.010 0.000 0.781 170 P CB 1.112 32.814 31.700 0.004 0.000 0.906 171 A N 2.919 125.749 122.820 0.016 0.000 2.520 171 A HA 0.351 4.665 4.320 -0.010 0.000 0.235 171 A C 1.366 178.955 177.584 0.007 0.000 1.065 171 A CA 0.876 52.922 52.037 0.015 0.000 0.764 171 A CB -1.178 17.837 19.000 0.024 0.000 1.002 171 A HN 0.882 nan 8.150 nan 0.000 0.502 172 A N 1.590 124.412 122.820 0.003 0.000 3.526 172 A HA -0.150 4.164 4.320 -0.010 0.000 0.254 172 A C 0.507 178.082 177.584 -0.016 0.000 1.109 172 A CA 0.957 52.992 52.037 -0.003 0.000 1.395 172 A CB -2.617 16.384 19.000 0.002 0.000 1.057 172 A HN 0.914 nan 8.150 nan 0.000 0.901 173 N N 0.609 119.295 118.700 -0.023 0.000 2.463 173 N HA 0.567 5.301 4.740 -0.010 0.000 0.270 173 N C 0.130 175.603 175.510 -0.062 0.000 1.205 173 N CA 0.739 53.765 53.050 -0.040 0.000 0.974 173 N CB 0.572 39.035 38.487 -0.041 0.000 1.197 173 N HN 0.323 nan 8.380 nan 0.000 0.504 174 T N 0.260 114.767 114.554 -0.079 0.000 2.889 174 T HA 0.452 4.796 4.350 -0.010 0.000 0.291 174 T C -0.211 174.385 174.700 -0.174 0.000 0.995 174 T CA -0.403 61.629 62.100 -0.113 0.000 1.092 174 T CB 0.720 69.527 68.868 -0.101 0.000 0.954 174 T HN 0.025 nan 8.240 nan 0.000 0.506 175 V N 3.344 123.099 119.914 -0.265 0.000 2.604 175 V HA 0.563 4.676 4.120 -0.010 0.000 0.305 175 V C -0.136 175.598 176.094 -0.600 0.000 1.043 175 V CA -0.818 61.209 62.300 -0.454 0.000 0.888 175 V CB 1.937 33.416 31.823 -0.573 0.000 0.995 175 V HN 0.732 nan 8.190 nan 0.000 0.429 176 K N 3.694 123.691 120.400 -0.672 0.000 2.507 176 K HA 0.625 4.939 4.320 -0.010 0.000 0.252 176 K C -1.945 174.214 176.600 -0.734 0.000 0.943 176 K CA -0.468 55.471 56.287 -0.580 0.000 0.808 176 K CB 1.264 33.592 32.500 -0.287 0.000 1.142 176 K HN 0.441 nan 8.250 nan 0.000 0.426 177 F N 2.941 122.626 119.950 -0.440 0.000 2.469 177 F HA 0.541 5.062 4.527 -0.010 0.000 0.332 177 F C 0.304 176.051 175.800 -0.088 0.000 1.103 177 F CA -0.649 57.045 58.000 -0.509 0.000 0.979 177 F CB 1.625 40.288 39.000 -0.563 0.000 1.137 177 F HN 0.282 nan 8.300 nan 0.000 0.463 178 R N 1.653 122.328 120.500 0.290 0.000 2.686 178 R HA 0.701 5.035 4.340 -0.010 0.000 0.283 178 R C -1.639 174.917 176.300 0.427 0.000 0.978 178 R CA -0.664 55.676 56.100 0.401 0.000 0.897 178 R CB 1.975 32.414 30.300 0.231 0.000 1.192 178 R HN 0.645 nan 8.270 nan 0.000 0.457 179 c N 2.646 121.479 118.600 0.387 0.000 3.517 179 c HA 0.255 4.819 4.570 -0.010 0.000 0.202 179 c C -2.508 171.642 174.090 0.100 0.000 1.370 179 c CA -1.620 54.718 56.329 0.016 0.000 1.308 179 c CB 0.392 42.847 42.510 -0.091 0.000 1.840 179 c HN 0.540 nan 8.230 nan 0.000 0.525 180 P HA 0.216 nan 4.420 nan 0.000 0.258 180 P C -0.040 177.024 177.300 -0.394 0.000 1.187 180 P CA 1.215 64.243 63.100 -0.121 0.000 0.767 180 P CB 0.482 32.202 31.700 0.034 0.000 0.770 181 A N 3.574 125.643 122.820 -1.253 0.000 2.387 181 A HA 0.917 5.231 4.320 -0.010 0.000 0.303 181 A C -0.082 176.874 177.584 -1.047 0.000 1.145 181 A CA -0.383 50.993 52.037 -1.102 0.000 0.801 181 A CB 1.800 20.083 19.000 -1.196 0.000 1.342 181 A HN 0.515 nan 8.150 nan 0.000 0.440 182 G N -1.790 106.425 108.800 -0.975 0.000 2.694 182 G HA2 0.856 4.810 3.960 -0.010 0.000 0.290 182 G HA3 0.856 4.810 3.960 -0.010 0.000 0.290 182 G C -0.369 174.352 174.900 -0.297 0.000 1.386 182 G CA -0.259 44.445 45.100 -0.660 0.000 0.872 182 G HN 2.105 nan 8.290 nan 0.000 0.475 183 G N -0.827 108.043 108.800 0.118 0.000 2.347 183 G HA2 0.445 4.399 3.960 -0.010 0.000 0.303 183 G HA3 0.445 4.399 3.960 -0.010 0.000 0.303 183 G C -2.079 172.928 174.900 0.179 0.000 1.481 183 G CA -0.678 44.547 45.100 0.208 0.000 0.914 183 G HN 1.104 nan 8.290 nan 0.000 0.638 184 N N 1.097 119.908 118.700 0.185 0.000 2.533 184 N HA 0.647 5.380 4.740 -0.010 0.000 0.289 184 N C -2.470 173.186 175.510 0.245 0.000 1.103 184 N CA -1.341 51.813 53.050 0.172 0.000 0.877 184 N CB 3.119 41.686 38.487 0.134 0.000 1.419 184 N HN 0.406 nan 8.380 nan 0.000 0.517 185 P HA 0.025 nan 4.420 nan 0.000 0.271 185 P C -0.050 177.319 177.300 0.114 0.000 1.233 185 P CA -0.329 62.836 63.100 0.107 0.000 0.789 185 P CB 0.582 32.315 31.700 0.054 0.000 0.951 186 M N 2.459 122.132 119.600 0.121 0.000 2.501 186 M HA 0.053 4.527 4.480 -0.010 0.000 0.363 186 M C -1.713 174.691 176.300 0.172 0.000 1.708 186 M CA -0.907 54.494 55.300 0.169 0.000 1.078 186 M CB -0.905 31.795 32.600 0.166 0.000 2.107 186 M HN 0.256 nan 8.290 nan 0.000 0.466 187 P HA 0.137 nan 4.420 nan 0.000 0.272 187 P C -0.377 177.078 177.300 0.259 0.000 1.230 187 P CA -0.184 63.010 63.100 0.157 0.000 0.788 187 P CB 0.145 31.879 31.700 0.057 0.000 0.949 188 T N -1.412 113.244 114.554 0.170 0.000 2.902 188 T HA 0.634 4.978 4.350 -0.010 0.000 0.280 188 T C 0.018 174.850 174.700 0.219 0.000 0.992 188 T CA -0.815 61.387 62.100 0.169 0.000 1.015 188 T CB 0.980 69.902 68.868 0.091 0.000 1.044 188 T HN 0.503 nan 8.240 nan 0.000 0.520 189 M N 1.441 121.169 119.600 0.213 0.000 2.393 189 M HA 0.545 5.019 4.480 -0.010 0.000 0.299 189 M C -1.396 174.979 176.300 0.126 0.000 1.103 189 M CA -0.704 54.716 55.300 0.200 0.000 0.910 189 M CB 1.793 34.612 32.600 0.366 0.000 1.659 189 M HN 0.718 nan 8.290 nan 0.000 0.445 190 R N 3.156 123.662 120.500 0.010 0.000 2.744 190 R HA 0.519 4.853 4.340 -0.010 0.000 0.279 190 R C -2.143 174.104 176.300 -0.088 0.000 0.977 190 R CA -0.628 55.511 56.100 0.065 0.000 0.906 190 R CB 1.969 32.311 30.300 0.071 0.000 1.197 190 R HN 0.689 nan 8.270 nan 0.000 0.463 191 W N 2.674 124.082 121.300 0.180 0.000 2.632 191 W HA 0.531 5.185 4.660 -0.010 0.000 0.328 191 W C -0.452 176.168 176.519 0.169 0.000 1.044 191 W CA -0.480 56.975 57.345 0.183 0.000 1.225 191 W CB 1.316 30.906 29.460 0.216 0.000 1.396 191 W HN 0.173 nan 8.180 nan 0.000 0.499 192 L N 2.803 124.203 121.223 0.294 0.000 2.333 192 L HA 0.602 4.935 4.340 -0.010 0.000 0.269 192 L C -0.288 176.541 176.870 -0.069 0.000 1.010 192 L CA -1.390 53.530 54.840 0.134 0.000 0.818 192 L CB 2.013 44.090 42.059 0.030 0.000 1.306 192 L HN 0.285 nan 8.230 nan 0.000 0.430 193 K N 2.430 122.681 120.400 -0.248 0.000 2.394 193 K HA 0.294 4.608 4.320 -0.010 0.000 0.260 193 K C -0.549 175.797 176.600 -0.422 0.000 0.967 193 K CA -0.459 55.412 56.287 -0.693 0.000 0.855 193 K CB 0.729 32.641 32.500 -0.979 0.000 1.101 193 K HN 0.638 nan 8.250 nan 0.000 0.433 194 N N 3.318 121.767 118.700 -0.420 0.000 2.725 194 N HA -0.201 4.533 4.740 -0.010 0.000 0.251 194 N C 0.501 175.920 175.510 -0.152 0.000 1.031 194 N CA 1.427 54.330 53.050 -0.246 0.000 0.720 194 N CB -1.315 37.039 38.487 -0.222 0.000 0.930 194 N HN 1.121 nan 8.380 nan 0.000 0.543 195 G N -1.427 107.293 108.800 -0.133 0.000 2.189 195 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.267 195 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.267 195 G C 0.084 174.962 174.900 -0.037 0.000 0.975 195 G CA 1.306 46.362 45.100 -0.075 0.000 0.644 195 G HN 0.601 nan 8.290 nan 0.000 0.537 196 K N 0.093 120.473 120.400 -0.033 0.000 2.340 196 K HA 0.512 4.826 4.320 -0.010 0.000 0.244 196 K C 0.061 176.724 176.600 0.105 0.000 0.973 196 K CA -0.913 55.393 56.287 0.032 0.000 0.828 196 K CB 1.897 34.414 32.500 0.029 0.000 1.226 196 K HN 0.217 nan 8.250 nan 0.000 0.437 197 E N 1.968 122.262 120.200 0.158 0.000 2.568 197 E HA -0.126 4.218 4.350 -0.010 0.000 0.262 197 E C -1.284 175.558 176.600 0.403 0.000 0.961 197 E CA 0.283 56.824 56.400 0.235 0.000 0.945 197 E CB 0.404 30.220 29.700 0.193 0.000 0.924 197 E HN 0.414 nan 8.360 nan 0.000 0.467 198 F N 5.041 125.124 119.950 0.220 0.000 2.361 198 F HA 0.296 4.817 4.527 -0.010 0.000 0.364 198 F C -0.042 175.930 175.800 0.286 0.000 1.120 198 F CA -0.984 57.189 58.000 0.290 0.000 1.102 198 F CB 0.467 39.529 39.000 0.104 0.000 1.183 198 F HN 0.285 nan 8.300 nan 0.000 0.476 199 K N 4.374 124.840 120.400 0.109 0.000 2.095 199 K HA 0.180 4.494 4.320 -0.010 0.000 0.252 199 K C 0.776 177.269 176.600 -0.179 0.000 0.977 199 K CA -0.921 55.240 56.287 -0.210 0.000 0.900 199 K CB 1.496 33.657 32.500 -0.565 0.000 1.060 199 K HN 0.617 nan 8.250 nan 0.000 0.449 200 Q N 1.423 121.068 119.800 -0.259 0.000 2.135 200 Q HA -0.213 4.120 4.340 -0.010 0.000 0.204 200 Q C 1.571 177.476 176.000 -0.158 0.000 0.981 200 Q CA 1.683 57.264 55.803 -0.370 0.000 0.856 200 Q CB 0.028 28.531 28.738 -0.391 0.000 0.902 200 Q HN 0.714 nan 8.270 nan 0.000 0.425 201 E N -0.451 119.672 120.200 -0.129 0.000 2.478 201 E HA -0.171 4.173 4.350 -0.010 0.000 0.198 201 E C 0.911 177.596 176.600 0.142 0.000 1.046 201 E CA 0.529 56.919 56.400 -0.016 0.000 0.870 201 E CB -0.178 29.509 29.700 -0.022 0.000 0.818 201 E HN 0.381 nan 8.360 nan 0.000 0.527 202 H N 1.790 120.952 119.070 0.153 0.000 2.545 202 H HA 0.072 4.622 4.556 -0.010 0.000 0.282 202 H C 0.722 176.209 175.328 0.266 0.000 1.020 202 H CA 1.231 57.433 56.048 0.257 0.000 1.243 202 H CB -0.038 30.006 29.762 0.471 0.000 1.377 202 H HN 0.353 nan 8.280 nan 0.000 0.581 203 R N -0.674 120.024 120.500 0.330 0.000 2.710 203 R HA 0.289 4.623 4.340 -0.010 0.000 0.270 203 R C -1.106 175.281 176.300 0.146 0.000 1.021 203 R CA -0.870 55.381 56.100 0.251 0.000 0.889 203 R CB 1.209 31.706 30.300 0.328 0.000 1.243 203 R HN -0.239 nan 8.270 nan 0.000 0.464 204 I N 1.932 122.567 120.570 0.110 0.000 2.668 204 I HA 0.130 4.294 4.170 -0.010 0.000 0.285 204 I C 1.465 177.610 176.117 0.048 0.000 1.168 204 I CA 1.538 62.877 61.300 0.064 0.000 1.424 204 I CB -0.125 37.906 38.000 0.052 0.000 1.377 204 I HN 1.110 nan 8.210 nan 0.000 0.560 205 G N 4.172 112.982 108.800 0.015 0.000 2.179 205 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.260 205 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.260 205 G C 0.840 175.719 174.900 -0.036 0.000 0.977 205 G CA 0.418 45.513 45.100 -0.009 0.000 0.641 205 G HN 1.553 nan 8.290 nan 0.000 0.533 206 G N -0.644 108.142 108.800 -0.024 0.000 2.578 206 G HA2 0.245 4.199 3.960 -0.010 0.000 0.275 206 G HA3 0.245 4.199 3.960 -0.010 0.000 0.275 206 G C 0.067 174.950 174.900 -0.028 0.000 1.271 206 G CA 1.143 46.182 45.100 -0.102 0.000 0.941 206 G HN 2.288 nan 8.290 nan 0.000 0.564 207 Y N -2.371 117.822 120.300 -0.178 0.000 2.677 207 Y HA 0.873 5.417 4.550 -0.010 0.000 0.334 207 Y C -0.290 175.523 175.900 -0.144 0.000 1.154 207 Y CA -1.364 56.640 58.100 -0.159 0.000 1.070 207 Y CB 1.116 39.448 38.460 -0.212 0.000 1.294 207 Y HN 0.642 nan 8.280 nan 0.000 0.475 208 K N 1.165 121.616 120.400 0.086 0.000 2.371 208 K HA 0.767 5.081 4.320 -0.010 0.000 0.251 208 K C -1.827 174.814 176.600 0.069 0.000 0.934 208 K CA -1.107 55.185 56.287 0.008 0.000 0.798 208 K CB 3.001 35.483 32.500 -0.032 0.000 1.204 208 K HN 0.534 nan 8.250 nan 0.000 0.427 209 V N 2.389 122.335 119.914 0.052 0.000 2.638 209 V HA 0.404 4.518 4.120 -0.010 0.000 0.306 209 V C -0.626 175.480 176.094 0.021 0.000 1.052 209 V CA -0.858 61.482 62.300 0.066 0.000 0.885 209 V CB 1.787 33.706 31.823 0.159 0.000 0.999 209 V HN 0.595 nan 8.190 nan 0.000 0.424 210 R N 3.146 123.657 120.500 0.018 0.000 2.312 210 R HA 0.329 4.663 4.340 -0.010 0.000 0.310 210 R C 0.980 177.207 176.300 -0.122 0.000 1.064 210 R CA -0.074 55.994 56.100 -0.053 0.000 0.983 210 R CB 0.558 30.853 30.300 -0.009 0.000 1.139 210 R HN 0.913 nan 8.270 nan 0.000 0.536 211 N N 1.512 120.095 118.700 -0.194 0.000 2.094 211 N HA -0.248 4.486 4.740 -0.010 0.000 0.191 211 N C 0.570 175.690 175.510 -0.650 0.000 1.023 211 N CA 1.412 54.233 53.050 -0.381 0.000 0.857 211 N CB 0.409 38.703 38.487 -0.321 0.000 1.013 211 N HN 0.405 nan 8.380 nan 0.000 0.426 212 Q N -0.334 119.172 119.800 -0.490 0.000 2.234 212 Q HA -0.101 4.233 4.340 -0.010 0.000 0.206 212 Q C 0.816 176.601 176.000 -0.358 0.000 0.980 212 Q CA 1.230 56.749 55.803 -0.475 0.000 0.869 212 Q CB -0.026 28.424 28.738 -0.480 0.000 0.912 212 Q HN 0.528 nan 8.270 nan 0.000 0.436 213 H N -3.019 115.976 119.070 -0.126 0.000 2.594 213 H HA 0.087 4.637 4.556 -0.010 0.000 0.279 213 H C -0.484 174.996 175.328 0.252 0.000 1.042 213 H CA -0.473 55.624 56.048 0.081 0.000 1.177 213 H CB -0.244 29.563 29.762 0.074 0.000 1.524 213 H HN 0.267 nan 8.280 nan 0.000 0.537 214 W N 2.271 123.720 121.300 0.248 0.000 6.170 214 W HA -0.228 4.425 4.660 -0.010 0.000 0.394 214 W C 0.149 176.920 176.519 0.419 0.000 1.480 214 W CA 0.749 58.280 57.345 0.311 0.000 1.027 214 W CB -2.480 27.140 29.460 0.267 0.000 2.638 214 W HN 0.179 nan 8.180 nan 0.000 1.547 215 S N -0.571 115.391 115.700 0.436 0.000 2.566 215 S HA 0.848 5.312 4.470 -0.010 0.000 0.298 215 S C -0.962 173.647 174.600 0.017 0.000 1.083 215 S CA -1.303 57.068 58.200 0.286 0.000 0.978 215 S CB 2.660 65.958 63.200 0.163 0.000 1.073 215 S HN 0.405 nan 8.310 nan 0.000 0.491 216 L N 2.024 123.026 121.223 -0.368 0.000 2.325 216 L HA 0.756 5.090 4.340 -0.010 0.000 0.281 216 L C -1.796 174.833 176.870 -0.401 0.000 1.004 216 L CA -0.672 53.766 54.840 -0.670 0.000 0.823 216 L CB 0.941 42.058 42.059 -1.570 0.000 1.236 216 L HN 0.768 nan 8.230 nan 0.000 0.415 217 I N 5.809 126.244 120.570 -0.225 0.000 2.436 217 I HA 0.512 4.676 4.170 -0.010 0.000 0.289 217 I C -0.437 175.609 176.117 -0.118 0.000 1.010 217 I CA -0.189 60.992 61.300 -0.198 0.000 1.098 217 I CB 1.902 39.829 38.000 -0.121 0.000 1.266 217 I HN 0.578 nan 8.210 nan 0.000 0.434 218 M N 5.357 124.853 119.600 -0.174 0.000 2.134 218 M HA 0.429 4.903 4.480 -0.010 0.000 0.310 218 M C -0.618 175.627 176.300 -0.091 0.000 0.966 218 M CA -0.560 54.694 55.300 -0.077 0.000 0.922 218 M CB 1.704 34.258 32.600 -0.076 0.000 1.537 218 M HN 0.479 nan 8.290 nan 0.000 0.424 219 E N 0.966 121.140 120.200 -0.044 0.000 2.283 219 E HA 0.359 4.703 4.350 -0.010 0.000 0.271 219 E C -0.149 176.437 176.600 -0.024 0.000 1.031 219 E CA -0.436 55.938 56.400 -0.044 0.000 0.868 219 E CB 0.995 30.674 29.700 -0.034 0.000 1.094 219 E HN 0.691 nan 8.360 nan 0.000 0.401 220 S N 0.068 115.752 115.700 -0.026 0.000 3.405 220 S HA -0.159 4.304 4.470 -0.010 0.000 0.373 220 S C 0.246 174.846 174.600 0.000 0.000 0.939 220 S CA 0.307 58.500 58.200 -0.012 0.000 1.295 220 S CB -2.094 61.105 63.200 -0.003 0.000 0.919 220 S HN 0.502 nan 8.310 nan 0.000 0.535 221 V N -0.531 119.376 119.914 -0.011 0.000 2.999 221 V HA 0.677 4.791 4.120 -0.010 0.000 0.307 221 V C 0.700 176.808 176.094 0.023 0.000 1.084 221 V CA -0.068 62.234 62.300 0.005 0.000 1.155 221 V CB 1.130 32.942 31.823 -0.018 0.000 0.975 221 V HN 0.909 nan 8.190 nan 0.000 0.490 222 V N -0.725 119.214 119.914 0.042 0.000 3.130 222 V HA 0.591 4.704 4.120 -0.010 0.000 0.310 222 V C -2.032 174.095 176.094 0.056 0.000 1.158 222 V CA -2.041 60.286 62.300 0.045 0.000 1.029 222 V CB 1.158 33.009 31.823 0.047 0.000 1.057 222 V HN 0.548 nan 8.190 nan 0.000 0.436 223 P HA -0.204 nan 4.420 nan 0.000 0.218 223 P C 1.730 179.068 177.300 0.064 0.000 1.154 223 P CA 2.669 65.801 63.100 0.054 0.000 0.872 223 P CB 0.003 31.729 31.700 0.043 0.000 0.790 224 S N -2.076 113.663 115.700 0.065 0.000 2.547 224 S HA -0.099 4.365 4.470 -0.010 0.000 0.235 224 S C 1.384 176.044 174.600 0.100 0.000 0.980 224 S CA 0.888 59.131 58.200 0.071 0.000 0.941 224 S CB -0.863 62.377 63.200 0.068 0.000 0.763 224 S HN 0.151 nan 8.310 nan 0.000 0.532 225 D N 1.509 121.982 120.400 0.122 0.000 2.355 225 D HA 0.063 4.696 4.640 -0.010 0.000 0.218 225 D C 0.685 177.119 176.300 0.223 0.000 1.004 225 D CA 0.332 54.441 54.000 0.182 0.000 0.880 225 D CB -0.070 40.817 40.800 0.145 0.000 0.911 225 D HN 0.560 nan 8.370 nan 0.000 0.528 226 K N 0.683 121.175 120.400 0.153 0.000 2.527 226 K HA 0.218 4.532 4.320 -0.010 0.000 0.278 226 K C 0.414 177.098 176.600 0.141 0.000 0.981 226 K CA 0.514 56.894 56.287 0.156 0.000 1.009 226 K CB 0.365 32.923 32.500 0.097 0.000 0.895 226 K HN 0.138 nan 8.250 nan 0.000 0.493 227 G N 2.088 110.988 108.800 0.167 0.000 2.356 227 G HA2 -0.030 3.924 3.960 -0.010 0.000 0.288 227 G HA3 -0.030 3.924 3.960 -0.010 0.000 0.288 227 G C -1.764 173.151 174.900 0.024 0.000 1.302 227 G CA -0.956 44.155 45.100 0.020 0.000 0.887 227 G HN 0.602 nan 8.290 nan 0.000 0.521 228 N N -0.221 118.355 118.700 -0.206 0.000 2.430 228 N HA 0.622 5.356 4.740 -0.010 0.000 0.292 228 N C -1.587 173.601 175.510 -0.535 0.000 1.051 228 N CA -0.051 52.864 53.050 -0.225 0.000 0.917 228 N CB 1.520 39.907 38.487 -0.166 0.000 1.164 228 N HN 0.404 nan 8.380 nan 0.000 0.484 229 Y N 0.045 120.173 120.300 -0.287 0.000 2.338 229 Y HA 0.314 4.857 4.550 -0.010 0.000 0.333 229 Y C 0.194 176.027 175.900 -0.111 0.000 0.968 229 Y CA -0.579 57.402 58.100 -0.198 0.000 1.123 229 Y CB 1.781 40.060 38.460 -0.302 0.000 1.165 229 Y HN 0.238 nan 8.280 nan 0.000 0.452 230 T N 3.070 117.659 114.554 0.059 0.000 2.807 230 T HA 0.447 4.791 4.350 -0.010 0.000 0.279 230 T C -0.586 174.007 174.700 -0.179 0.000 0.993 230 T CA -0.680 61.373 62.100 -0.077 0.000 0.970 230 T CB 0.299 69.094 68.868 -0.122 0.000 0.950 230 T HN 0.760 nan 8.240 nan 0.000 0.441 231 c N 1.980 120.297 118.600 -0.472 0.000 2.319 231 c HA 0.879 5.443 4.570 -0.010 0.000 0.335 231 c C -0.137 173.761 174.090 -0.319 0.000 1.274 231 c CA -0.870 54.908 56.329 -0.918 0.000 1.806 231 c CB -0.566 41.215 42.510 -1.215 0.000 2.329 231 c HN 0.629 nan 8.230 nan 0.000 0.524 232 V N 4.898 124.660 119.914 -0.253 0.000 2.376 232 V HA 0.490 4.604 4.120 -0.010 0.000 0.287 232 V C -0.070 176.001 176.094 -0.038 0.000 1.015 232 V CA -0.212 62.041 62.300 -0.078 0.000 0.834 232 V CB 1.241 33.031 31.823 -0.056 0.000 1.001 232 V HN 0.872 nan 8.190 nan 0.000 0.428 233 V N 5.691 125.597 119.914 -0.013 0.000 2.513 233 V HA 0.729 4.843 4.120 -0.010 0.000 0.299 233 V C -0.178 175.872 176.094 -0.073 0.000 1.035 233 V CA -0.365 61.921 62.300 -0.024 0.000 0.889 233 V CB 1.780 33.537 31.823 -0.111 0.000 0.988 233 V HN 1.096 nan 8.190 nan 0.000 0.440 234 E N 3.649 123.836 120.200 -0.022 0.000 2.401 234 E HA 0.669 5.013 4.350 -0.010 0.000 0.280 234 E C -1.554 175.040 176.600 -0.010 0.000 1.039 234 E CA -1.056 55.324 56.400 -0.034 0.000 0.814 234 E CB 2.279 31.962 29.700 -0.029 0.000 1.275 234 E HN 0.653 nan 8.360 nan 0.000 0.448 235 N N -0.771 117.911 118.700 -0.030 0.000 3.204 235 N HA 0.085 4.818 4.740 -0.010 0.000 0.285 235 N C 0.250 175.685 175.510 -0.126 0.000 1.536 235 N CA -0.420 52.596 53.050 -0.055 0.000 0.832 235 N CB 0.343 38.819 38.487 -0.020 0.000 1.645 235 N HN 0.740 nan 8.380 nan 0.000 0.586 236 E N -0.966 119.073 120.200 -0.270 0.000 2.333 236 E HA -0.198 4.146 4.350 -0.010 0.000 0.198 236 E C 0.042 176.439 176.600 -0.338 0.000 1.007 236 E CA 1.136 57.325 56.400 -0.352 0.000 0.845 236 E CB -0.532 28.884 29.700 -0.474 0.000 0.766 236 E HN 0.689 nan 8.360 nan 0.000 0.507 237 Y N 0.593 120.883 120.300 -0.017 0.000 2.457 237 Y HA 0.395 4.939 4.550 -0.010 0.000 0.263 237 Y C 1.004 176.881 175.900 -0.038 0.000 1.164 237 Y CA -0.175 57.910 58.100 -0.026 0.000 1.274 237 Y CB 1.312 39.757 38.460 -0.026 0.000 1.097 237 Y HN 0.191 nan 8.280 nan 0.000 0.523 238 G N -0.611 108.223 108.800 0.057 0.000 2.328 238 G HA2 0.331 4.285 3.960 -0.010 0.000 0.299 238 G HA3 0.331 4.285 3.960 -0.010 0.000 0.299 238 G C -1.832 173.045 174.900 -0.038 0.000 1.435 238 G CA -0.735 44.369 45.100 0.007 0.000 0.865 238 G HN -0.113 nan 8.290 nan 0.000 0.601 239 S N -0.527 115.139 115.700 -0.057 0.000 2.619 239 S HA 0.765 5.229 4.470 -0.010 0.000 0.280 239 S C -0.474 174.068 174.600 -0.097 0.000 1.150 239 S CA -0.466 57.690 58.200 -0.073 0.000 0.978 239 S CB 0.535 63.709 63.200 -0.043 0.000 1.041 239 S HN 1.501 nan 8.310 nan 0.000 0.485 240 I N 2.546 123.027 120.570 -0.149 0.000 2.934 240 I HA 0.721 4.885 4.170 -0.010 0.000 0.306 240 I C -1.069 175.045 176.117 -0.005 0.000 1.110 240 I CA -0.944 60.271 61.300 -0.141 0.000 1.019 240 I CB 2.455 40.228 38.000 -0.378 0.000 1.227 240 I HN 0.741 nan 8.210 nan 0.000 0.434 241 N N 1.699 120.490 118.700 0.152 0.000 2.525 241 N HA 0.489 5.223 4.740 -0.010 0.000 0.270 241 N C -1.742 173.949 175.510 0.301 0.000 1.321 241 N CA -0.645 52.532 53.050 0.212 0.000 0.797 241 N CB 2.529 41.038 38.487 0.037 0.000 1.529 241 N HN 0.899 nan 8.380 nan 0.000 0.491 242 H N -0.962 118.090 119.070 -0.029 0.000 2.974 242 H HA 0.493 5.043 4.556 -0.010 0.000 0.366 242 H C -1.617 173.474 175.328 -0.396 0.000 1.155 242 H CA -0.029 55.862 56.048 -0.261 0.000 1.186 242 H CB 2.154 31.581 29.762 -0.559 0.000 1.799 242 H HN 0.562 nan 8.280 nan 0.000 0.541 243 T N 4.596 118.523 114.554 -1.046 0.000 2.824 243 T HA 0.354 4.698 4.350 -0.010 0.000 0.282 243 T C -1.147 172.920 174.700 -1.054 0.000 0.993 243 T CA -0.421 61.183 62.100 -0.826 0.000 0.967 243 T CB 0.310 68.869 68.868 -0.516 0.000 0.960 243 T HN 0.381 nan 8.240 nan 0.000 0.441 244 Y N 1.689 121.600 120.300 -0.649 0.000 2.446 244 Y HA 0.446 4.990 4.550 -0.010 0.000 0.338 244 Y C 0.811 176.327 175.900 -0.640 0.000 1.055 244 Y CA -1.130 56.598 58.100 -0.620 0.000 1.101 244 Y CB 1.344 39.270 38.460 -0.889 0.000 1.221 244 Y HN 0.552 nan 8.280 nan 0.000 0.460 245 H N 3.214 122.360 119.070 0.126 0.000 2.481 245 H HA 0.336 4.886 4.556 -0.010 0.000 0.333 245 H C -1.284 174.184 175.328 0.233 0.000 1.066 245 H CA -0.779 55.349 56.048 0.132 0.000 1.209 245 H CB 2.258 32.077 29.762 0.095 0.000 1.445 245 H HN 0.422 nan 8.280 nan 0.000 0.488 246 L N 3.144 124.583 121.223 0.360 0.000 2.317 246 L HA 0.411 4.744 4.340 -0.010 0.000 0.281 246 L C -0.615 176.405 176.870 0.249 0.000 1.024 246 L CA -0.172 54.878 54.840 0.350 0.000 0.810 246 L CB 1.412 43.687 42.059 0.359 0.000 1.240 246 L HN 0.531 nan 8.230 nan 0.000 0.427 247 D N 2.980 123.497 120.400 0.195 0.000 2.879 247 D HA 0.509 5.143 4.640 -0.010 0.000 0.236 247 D C -1.542 174.818 176.300 0.100 0.000 1.171 247 D CA -0.061 54.019 54.000 0.133 0.000 0.868 247 D CB 2.579 43.446 40.800 0.113 0.000 1.598 247 D HN 0.314 nan 8.370 nan 0.000 0.497 248 V N 2.560 122.521 119.914 0.079 0.000 2.495 248 V HA 0.556 4.670 4.120 -0.010 0.000 0.298 248 V C -0.043 176.080 176.094 0.048 0.000 1.031 248 V CA -0.790 61.544 62.300 0.057 0.000 0.871 248 V CB 1.905 33.761 31.823 0.054 0.000 0.988 248 V HN 0.357 nan 8.190 nan 0.000 0.432 249 V N 3.865 123.803 119.914 0.040 0.000 2.487 249 V HA 0.384 4.498 4.120 -0.010 0.000 0.298 249 V C -0.058 176.057 176.094 0.034 0.000 1.028 249 V CA -0.703 61.619 62.300 0.037 0.000 0.860 249 V CB 1.831 33.674 31.823 0.033 0.000 0.991 249 V HN 0.924 nan 8.190 nan 0.000 0.427 250 E N 4.778 125.002 120.200 0.039 0.000 2.259 250 E HA 0.416 4.760 4.350 -0.010 0.000 0.281 250 E C -0.570 176.058 176.600 0.046 0.000 1.037 250 E CA -0.635 55.790 56.400 0.042 0.000 0.854 250 E CB 1.043 30.770 29.700 0.046 0.000 1.051 250 E HN 0.376 nan 8.360 nan 0.000 0.409 251 R N 1.217 121.741 120.500 0.040 0.000 2.668 251 R HA 0.432 4.766 4.340 -0.010 0.000 0.279 251 R C -0.476 175.851 176.300 0.045 0.000 0.976 251 R CA -0.789 55.333 56.100 0.036 0.000 0.978 251 R CB 1.780 32.092 30.300 0.020 0.000 1.133 251 R HN 0.398 nan 8.270 nan 0.000 0.484 252 S N 1.159 116.881 115.700 0.037 0.000 2.552 252 S HA 0.382 4.846 4.470 -0.010 0.000 0.314 252 S C -0.417 174.197 174.600 0.024 0.000 1.099 252 S CA -0.911 57.317 58.200 0.046 0.000 1.070 252 S CB 0.561 63.790 63.200 0.048 0.000 0.998 252 S HN 0.525 nan 8.310 nan 0.000 0.474 253 R N 3.460 123.987 120.500 0.046 0.000 4.048 253 R HA 0.308 4.642 4.340 -0.010 0.000 0.290 253 R C -0.355 175.971 176.300 0.043 0.000 1.519 253 R CA -0.461 55.653 56.100 0.024 0.000 1.446 253 R CB -0.252 30.055 30.300 0.011 0.000 1.455 253 R HN 0.640 nan 8.270 nan 0.000 0.706 254 H N 0.691 119.730 119.070 -0.051 0.000 2.731 254 H HA 0.339 4.889 4.556 -0.010 0.000 0.368 254 H C -0.005 175.281 175.328 -0.069 0.000 1.168 254 H CA -0.959 55.061 56.048 -0.046 0.000 1.181 254 H CB 1.368 31.112 29.762 -0.029 0.000 1.743 254 H HN 0.255 nan 8.280 nan 0.000 0.547 255 R N 2.768 123.162 120.500 -0.177 0.000 2.726 255 R HA 0.286 4.620 4.340 -0.010 0.000 0.272 255 R C -2.424 173.936 176.300 0.099 0.000 1.097 255 R CA -1.680 54.395 56.100 -0.043 0.000 1.198 255 R CB -0.435 29.811 30.300 -0.091 0.000 1.114 255 R HN 0.368 nan 8.270 nan 0.000 0.550 256 P HA -0.000 nan 4.420 nan 0.000 0.266 256 P C -0.575 176.730 177.300 0.009 0.000 1.195 256 P CA 0.422 63.504 63.100 -0.029 0.000 0.768 256 P CB 0.510 32.172 31.700 -0.063 0.000 0.838 257 I N 3.220 123.788 120.570 -0.003 0.000 2.378 257 I HA 0.300 4.464 4.170 -0.010 0.000 0.291 257 I C 0.485 176.585 176.117 -0.028 0.000 0.992 257 I CA -0.900 60.409 61.300 0.014 0.000 1.154 257 I CB 1.272 39.312 38.000 0.067 0.000 1.315 257 I HN 0.079 nan 8.210 nan 0.000 0.448 258 L N 5.102 126.237 121.223 -0.147 0.000 2.352 258 L HA 0.449 4.783 4.340 -0.010 0.000 0.269 258 L C 0.093 176.940 176.870 -0.039 0.000 1.034 258 L CA -0.801 53.896 54.840 -0.238 0.000 0.806 258 L CB 1.285 42.903 42.059 -0.735 0.000 1.244 258 L HN 0.598 nan 8.230 nan 0.000 0.447 259 Q N 1.336 121.152 119.800 0.026 0.000 2.304 259 Q HA 0.368 4.702 4.340 -0.010 0.000 0.260 259 Q C -0.260 175.876 176.000 0.227 0.000 0.965 259 Q CA -0.548 55.319 55.803 0.107 0.000 0.898 259 Q CB 1.455 30.237 28.738 0.074 0.000 1.196 259 Q HN 0.717 nan 8.270 nan 0.000 0.402 260 A N 3.025 125.954 122.820 0.181 0.000 2.531 260 A HA 0.403 4.717 4.320 -0.010 0.000 0.236 260 A C 1.180 178.818 177.584 0.091 0.000 1.062 260 A CA 0.720 52.826 52.037 0.115 0.000 0.760 260 A CB -0.396 18.629 19.000 0.043 0.000 0.995 260 A HN 1.314 nan 8.150 nan 0.000 0.501 261 G N 0.560 109.392 108.800 0.054 0.000 2.241 261 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.244 261 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.244 261 G C 0.021 175.001 174.900 0.134 0.000 0.998 261 G CA 0.380 45.526 45.100 0.076 0.000 0.621 261 G HN 0.925 nan 8.290 nan 0.000 0.519 262 L N 2.463 123.804 121.223 0.197 0.000 2.346 262 L HA 0.519 4.853 4.340 -0.010 0.000 0.276 262 L C -1.927 175.111 176.870 0.281 0.000 1.006 262 L CA -2.400 52.574 54.840 0.223 0.000 0.817 262 L CB 2.381 44.547 42.059 0.178 0.000 1.272 262 L HN -0.057 nan 8.230 nan 0.000 0.421 263 P HA 0.187 nan 4.420 nan 0.000 0.274 263 P C -1.018 176.460 177.300 0.298 0.000 1.237 263 P CA -0.377 62.932 63.100 0.347 0.000 0.793 263 P CB 1.363 33.352 31.700 0.483 0.000 0.977 264 A N 2.306 125.315 122.820 0.315 0.000 2.295 264 A HA 0.378 4.692 4.320 -0.010 0.000 0.318 264 A C 0.374 178.165 177.584 0.346 0.000 1.134 264 A CA -0.702 51.486 52.037 0.251 0.000 0.827 264 A CB -0.027 19.070 19.000 0.162 0.000 1.136 264 A HN 0.519 nan 8.150 nan 0.000 0.493 265 N N 0.049 118.921 118.700 0.287 0.000 2.381 265 N HA 0.445 5.179 4.740 -0.010 0.000 0.241 265 N C -0.152 175.508 175.510 0.252 0.000 1.279 265 N CA 0.901 54.156 53.050 0.341 0.000 0.896 265 N CB 0.976 39.626 38.487 0.271 0.000 1.118 265 N HN 0.884 nan 8.380 nan 0.000 0.438 266 A N -0.175 122.796 122.820 0.251 0.000 2.539 266 A HA 0.644 4.958 4.320 -0.010 0.000 0.296 266 A C -0.769 176.865 177.584 0.083 0.000 1.073 266 A CA -0.588 51.482 52.037 0.056 0.000 0.700 266 A CB 1.648 20.515 19.000 -0.223 0.000 1.296 266 A HN 0.474 nan 8.150 nan 0.000 0.405 267 S N -0.360 115.355 115.700 0.026 0.000 2.549 267 S HA 0.892 5.356 4.470 -0.010 0.000 0.280 267 S C -0.738 173.860 174.600 -0.003 0.000 1.109 267 S CA 0.194 58.418 58.200 0.040 0.000 0.905 267 S CB 1.906 65.136 63.200 0.051 0.000 1.081 267 S HN 1.698 nan 8.310 nan 0.000 0.477 268 T N 1.182 115.736 114.554 -0.000 0.000 2.786 268 T HA 0.616 4.960 4.350 -0.010 0.000 0.316 268 T C -1.037 173.644 174.700 -0.032 0.000 1.503 268 T CA 0.109 62.192 62.100 -0.029 0.000 1.019 268 T CB 0.673 69.505 68.868 -0.060 0.000 1.415 268 T HN 1.191 nan 8.240 nan 0.000 0.496 269 V N 3.320 123.206 119.914 -0.046 0.000 2.644 269 V HA 0.754 4.867 4.120 -0.010 0.000 0.295 269 V C 1.113 177.131 176.094 -0.127 0.000 1.053 269 V CA -0.425 61.838 62.300 -0.062 0.000 0.987 269 V CB 0.793 32.595 31.823 -0.034 0.000 1.006 269 V HN 1.148 nan 8.190 nan 0.000 0.472 270 V N 3.132 122.907 119.914 -0.230 0.000 2.872 270 V HA 0.432 4.545 4.120 -0.010 0.000 0.302 270 V C 1.450 177.442 176.094 -0.170 0.000 1.166 270 V CA 0.684 62.793 62.300 -0.319 0.000 1.298 270 V CB -0.196 31.338 31.823 -0.482 0.000 0.894 270 V HN 2.879 nan 8.190 nan 0.000 0.509 271 G N 2.042 110.754 108.800 -0.146 0.000 2.225 271 G HA2 -0.094 3.859 3.960 -0.010 0.000 0.254 271 G HA3 -0.094 3.859 3.960 -0.010 0.000 0.254 271 G C 0.749 175.604 174.900 -0.076 0.000 0.988 271 G CA 0.170 45.216 45.100 -0.091 0.000 0.625 271 G HN 1.910 nan 8.290 nan 0.000 0.527 272 G N -0.641 108.109 108.800 -0.084 0.000 2.588 272 G HA2 0.506 4.460 3.960 -0.010 0.000 0.278 272 G HA3 0.506 4.460 3.960 -0.010 0.000 0.278 272 G C -0.798 174.058 174.900 -0.074 0.000 1.307 272 G CA 0.299 45.356 45.100 -0.072 0.000 1.016 272 G HN 0.213 nan 8.290 nan 0.000 0.503 273 D N -1.162 119.193 120.400 -0.075 0.000 2.433 273 D HA 0.585 5.219 4.640 -0.010 0.000 0.236 273 D C -0.049 176.185 176.300 -0.109 0.000 1.026 273 D CA -0.050 53.903 54.000 -0.079 0.000 0.884 273 D CB 2.096 42.857 40.800 -0.066 0.000 1.384 273 D HN 0.502 nan 8.370 nan 0.000 0.477 274 V N -1.691 118.136 119.914 -0.146 0.000 3.178 274 V HA 0.798 4.912 4.120 -0.010 0.000 0.302 274 V C -1.158 174.730 176.094 -0.342 0.000 1.262 274 V CA -1.086 61.056 62.300 -0.264 0.000 1.030 274 V CB 2.142 33.734 31.823 -0.384 0.000 1.074 274 V HN 0.654 nan 8.190 nan 0.000 0.438 275 E N 1.606 121.519 120.200 -0.479 0.000 2.392 275 E HA 0.805 5.149 4.350 -0.010 0.000 0.269 275 E C -2.062 174.060 176.600 -0.796 0.000 0.924 275 E CA -0.858 55.214 56.400 -0.546 0.000 0.784 275 E CB 2.860 32.347 29.700 -0.354 0.000 1.292 275 E HN 0.523 nan 8.360 nan 0.000 0.447 276 F N 0.571 120.259 119.950 -0.437 0.000 2.539 276 F HA 0.396 4.918 4.527 -0.009 0.000 0.318 276 F C -0.765 174.920 175.800 -0.192 0.000 1.135 276 F CA -0.811 57.006 58.000 -0.305 0.000 0.915 276 F CB 2.275 41.005 39.000 -0.450 0.000 1.176 276 F HN 0.274 nan 8.300 nan 0.000 0.440 277 V N 2.290 122.363 119.914 0.265 0.000 2.667 277 V HA 0.573 4.687 4.120 -0.010 0.000 0.308 277 V C -0.787 175.548 176.094 0.402 0.000 1.048 277 V CA -0.849 61.619 62.300 0.280 0.000 0.928 277 V CB 2.015 33.911 31.823 0.121 0.000 1.004 277 V HN 0.915 nan 8.190 nan 0.000 0.444 278 C N 4.836 124.337 119.300 0.335 0.000 2.446 278 C HA 0.737 5.191 4.460 -0.010 0.000 0.329 278 C C -0.656 174.367 174.990 0.054 0.000 1.166 278 C CA -0.862 58.233 59.018 0.128 0.000 1.341 278 C CB 0.945 28.609 27.740 -0.127 0.000 1.970 278 C HN 0.895 nan 8.230 nan 0.000 0.452 279 K N 3.964 124.381 120.400 0.030 0.000 2.265 279 K HA 0.773 5.087 4.320 -0.010 0.000 0.267 279 K C -0.943 175.652 176.600 -0.009 0.000 0.994 279 K CA -0.279 56.022 56.287 0.023 0.000 0.860 279 K CB 1.464 33.990 32.500 0.043 0.000 1.099 279 K HN 0.577 nan 8.250 nan 0.000 0.448 280 V N 4.472 124.384 119.914 -0.002 0.000 2.628 280 V HA 0.421 4.535 4.120 -0.010 0.000 0.306 280 V C -1.226 174.921 176.094 0.088 0.000 1.045 280 V CA -0.995 61.303 62.300 -0.004 0.000 0.905 280 V CB 1.517 33.304 31.823 -0.059 0.000 0.997 280 V HN 0.649 nan 8.190 nan 0.000 0.436 281 Y N 3.049 123.320 120.300 -0.048 0.000 2.341 281 Y HA 0.766 5.310 4.550 -0.011 0.000 0.338 281 Y C -0.215 175.672 175.900 -0.021 0.000 0.965 281 Y CA -0.751 57.330 58.100 -0.031 0.000 1.108 281 Y CB 1.818 40.257 38.460 -0.035 0.000 1.180 281 Y HN 0.665 nan 8.280 nan 0.000 0.458 282 S N 4.887 120.211 115.700 -0.628 0.000 2.570 282 S HA 0.192 4.656 4.470 -0.010 0.000 0.286 282 S C -0.490 173.864 174.600 -0.409 0.000 1.143 282 S CA -0.609 57.255 58.200 -0.559 0.000 0.921 282 S CB 1.009 64.067 63.200 -0.236 0.000 1.108 282 S HN 0.878 nan 8.310 nan 0.000 0.456 283 D N 3.328 123.515 120.400 -0.356 0.000 2.165 283 D HA 0.224 4.858 4.640 -0.010 0.000 0.213 283 D C 1.000 177.241 176.300 -0.097 0.000 0.983 283 D CA 1.191 55.093 54.000 -0.163 0.000 0.881 283 D CB -0.291 40.444 40.800 -0.108 0.000 1.028 283 D HN 0.828 nan 8.370 nan 0.000 0.457 284 A N 1.014 123.781 122.820 -0.089 0.000 2.546 284 A HA 0.058 4.372 4.320 -0.010 0.000 0.243 284 A C 0.235 177.786 177.584 -0.054 0.000 1.063 284 A CA 0.004 52.008 52.037 -0.056 0.000 0.757 284 A CB -0.005 18.966 19.000 -0.049 0.000 0.991 284 A HN 0.296 nan 8.150 nan 0.000 0.503 285 Q N 2.196 121.978 119.800 -0.031 0.000 2.262 285 Q HA 0.154 4.488 4.340 -0.010 0.000 0.298 285 Q C -2.021 173.972 176.000 -0.012 0.000 1.083 285 Q CA -0.255 55.537 55.803 -0.018 0.000 0.962 285 Q CB 0.290 29.028 28.738 -0.001 0.000 1.104 285 Q HN 0.582 nan 8.270 nan 0.000 0.376 286 P HA 0.147 nan 4.420 nan 0.000 0.287 286 P C -1.350 175.963 177.300 0.022 0.000 1.270 286 P CA -0.392 62.700 63.100 -0.014 0.000 0.844 286 P CB 1.095 32.762 31.700 -0.055 0.000 1.068 287 H N 2.982 122.022 119.070 -0.051 0.000 2.587 287 H HA 0.442 4.992 4.556 -0.010 0.000 0.325 287 H C -0.886 174.402 175.328 -0.066 0.000 1.012 287 H CA -0.667 55.354 56.048 -0.046 0.000 1.213 287 H CB 0.612 30.351 29.762 -0.039 0.000 1.431 287 H HN 0.299 nan 8.280 nan 0.000 0.492 288 I N 5.257 125.470 120.570 -0.595 0.000 2.412 288 I HA 0.227 4.391 4.170 -0.010 0.000 0.296 288 I C -0.417 175.388 176.117 -0.521 0.000 0.987 288 I CA -0.536 60.484 61.300 -0.467 0.000 1.180 288 I CB 1.829 39.640 38.000 -0.314 0.000 1.340 288 I HN 0.599 nan 8.210 nan 0.000 0.455 289 Q N 4.115 123.680 119.800 -0.392 0.000 2.418 289 Q HA 0.474 4.808 4.340 -0.010 0.000 0.282 289 Q C -2.188 173.651 176.000 -0.268 0.000 1.044 289 Q CA -1.038 54.632 55.803 -0.221 0.000 0.813 289 Q CB 1.808 30.500 28.738 -0.077 0.000 1.428 289 Q HN 0.495 nan 8.270 nan 0.000 0.402 290 W N 1.692 122.971 121.300 -0.034 0.000 2.520 290 W HA 0.701 5.356 4.660 -0.008 0.000 0.323 290 W C -0.558 175.943 176.519 -0.030 0.000 1.062 290 W CA -0.424 56.913 57.345 -0.013 0.000 1.215 290 W CB 1.399 30.877 29.460 0.029 0.000 1.340 290 W HN 0.461 nan 8.180 nan 0.000 0.516 291 I N 2.975 123.644 120.570 0.165 0.000 2.647 291 I HA 0.333 4.496 4.170 -0.010 0.000 0.295 291 I C -0.496 175.577 176.117 -0.073 0.000 1.078 291 I CA -1.431 59.865 61.300 -0.007 0.000 1.048 291 I CB 2.213 40.122 38.000 -0.152 0.000 1.239 291 I HN 0.104 nan 8.210 nan 0.000 0.421 292 K N 3.675 123.969 120.400 -0.177 0.000 2.244 292 K HA 0.457 4.771 4.320 -0.010 0.000 0.260 292 K C -1.094 175.356 176.600 -0.249 0.000 0.951 292 K CA -0.488 55.598 56.287 -0.335 0.000 0.826 292 K CB 0.755 33.021 32.500 -0.390 0.000 1.108 292 K HN 0.378 nan 8.250 nan 0.000 0.433 293 H N 1.827 120.682 119.070 -0.358 0.000 2.668 293 H HA 0.319 4.869 4.556 -0.011 0.000 0.303 293 H C -0.140 175.072 175.328 -0.194 0.000 1.074 293 H CA -0.296 55.591 56.048 -0.268 0.000 1.406 293 H CB 0.578 30.152 29.762 -0.313 0.000 1.442 293 H HN 0.397 nan 8.280 nan 0.000 0.482 294 V N -0.841 119.055 119.914 -0.031 0.000 3.113 294 V HA 0.895 5.009 4.120 -0.010 0.000 0.316 294 V C 0.134 176.251 176.094 0.038 0.000 1.125 294 V CA -1.237 61.057 62.300 -0.010 0.000 1.026 294 V CB 1.424 33.227 31.823 -0.033 0.000 1.080 294 V HN 0.781 nan 8.190 nan 0.000 0.444 295 E N -0.164 120.039 120.200 0.004 0.000 2.113 295 E HA 0.662 5.006 4.350 -0.010 0.000 0.273 295 E C 0.130 176.643 176.600 -0.144 0.000 0.924 295 E CA -0.460 55.935 56.400 -0.008 0.000 0.764 295 E CB 1.322 31.031 29.700 0.014 0.000 1.104 295 E HN 1.466 nan 8.360 nan 0.000 0.406 296 K N 2.309 122.489 120.400 -0.367 0.000 2.832 296 K HA 0.478 4.792 4.320 -0.010 0.000 0.211 296 K C 0.309 176.667 176.600 -0.405 0.000 1.112 296 K CA 0.189 56.117 56.287 -0.598 0.000 1.108 296 K CB -0.324 31.345 32.500 -1.385 0.000 0.899 296 K HN 0.594 nan 8.250 nan 0.000 0.464 297 N N -2.327 116.267 118.700 -0.177 0.000 2.908 297 N HA -0.112 4.622 4.740 -0.010 0.000 0.304 297 N C 1.260 176.768 175.510 -0.004 0.000 1.193 297 N CA 0.542 53.551 53.050 -0.068 0.000 0.761 297 N CB -0.683 37.781 38.487 -0.038 0.000 1.760 297 N HN 0.242 nan 8.380 nan 0.000 0.290 298 G N 0.491 109.312 108.800 0.036 0.000 2.408 298 G HA2 -0.038 3.915 3.960 -0.010 0.000 0.215 298 G HA3 -0.038 3.915 3.960 -0.010 0.000 0.215 298 G C 0.514 175.477 174.900 0.106 0.000 1.156 298 G CA 1.269 46.404 45.100 0.060 0.000 0.793 298 G HN 0.482 nan 8.290 nan 0.000 0.535 299 S N 0.378 116.167 115.700 0.148 0.000 2.670 299 S HA 0.099 4.563 4.470 -0.010 0.000 0.308 299 S C 1.431 176.214 174.600 0.305 0.000 1.232 299 S CA 0.087 58.430 58.200 0.239 0.000 1.126 299 S CB 0.483 63.879 63.200 0.326 0.000 0.897 299 S HN 0.411 nan 8.310 nan 0.000 0.508 300 K N 3.953 124.496 120.400 0.238 0.000 2.017 300 K HA 0.054 4.368 4.320 -0.010 0.000 0.207 300 K C -0.197 176.439 176.600 0.061 0.000 1.035 300 K CA 0.791 57.171 56.287 0.154 0.000 0.947 300 K CB -0.129 32.424 32.500 0.089 0.000 0.749 300 K HN 0.641 nan 8.250 nan 0.000 0.443 301 Y N 1.629 121.959 120.300 0.050 0.000 2.496 301 Y HA 0.118 4.662 4.550 -0.010 0.000 0.334 301 Y C 1.146 176.954 175.900 -0.154 0.000 1.080 301 Y CA -0.368 57.701 58.100 -0.052 0.000 1.355 301 Y CB 0.142 38.593 38.460 -0.015 0.000 1.193 301 Y HN 0.184 nan 8.280 nan 0.000 0.523 302 G N 4.368 112.979 108.800 -0.316 0.000 2.794 302 G HA2 0.022 3.976 3.960 -0.010 0.000 0.249 302 G HA3 0.022 3.976 3.960 -0.010 0.000 0.249 302 G C -1.509 173.282 174.900 -0.180 0.000 1.236 302 G CA -0.970 43.800 45.100 -0.551 0.000 0.880 302 G HN 0.481 nan 8.290 nan 0.000 0.586 303 P HA -0.130 nan 4.420 nan 0.000 0.216 303 P C 1.347 178.633 177.300 -0.024 0.000 1.153 303 P CA 1.797 64.891 63.100 -0.012 0.000 0.858 303 P CB 0.100 31.817 31.700 0.029 0.000 0.789 304 D N -1.761 118.608 120.400 -0.052 0.000 2.103 304 D HA 0.008 4.642 4.640 -0.010 0.000 0.199 304 D C 1.528 177.808 176.300 -0.033 0.000 0.978 304 D CA 1.771 55.748 54.000 -0.039 0.000 0.829 304 D CB -1.058 39.712 40.800 -0.049 0.000 0.981 304 D HN 0.295 nan 8.370 nan 0.000 0.464 305 G N -0.894 107.880 108.800 -0.043 0.000 2.731 305 G HA2 0.039 3.993 3.960 -0.010 0.000 0.219 305 G HA3 0.039 3.993 3.960 -0.010 0.000 0.219 305 G C -0.722 174.173 174.900 -0.009 0.000 0.989 305 G CA -0.389 44.703 45.100 -0.013 0.000 0.871 305 G HN 0.159 nan 8.290 nan 0.000 0.591 306 L N 2.277 123.455 121.223 -0.075 0.000 2.345 306 L HA 0.435 4.769 4.340 -0.010 0.000 0.274 306 L C -2.120 174.603 176.870 -0.245 0.000 0.999 306 L CA -2.034 52.736 54.840 -0.118 0.000 0.849 306 L CB 1.239 43.221 42.059 -0.127 0.000 1.220 306 L HN -0.013 nan 8.230 nan 0.000 0.422 307 P HA -0.050 nan 4.420 nan 0.000 0.263 307 P C -0.660 176.440 177.300 -0.333 0.000 1.195 307 P CA -0.016 62.901 63.100 -0.305 0.000 0.762 307 P CB 0.062 31.555 31.700 -0.345 0.000 0.799 308 Y N 3.219 123.442 120.300 -0.129 0.000 2.770 308 Y HA 0.025 4.569 4.550 -0.010 0.000 0.342 308 Y C 1.222 177.008 175.900 -0.189 0.000 1.221 308 Y CA 0.247 58.273 58.100 -0.124 0.000 1.560 308 Y CB -0.438 37.973 38.460 -0.081 0.000 1.213 308 Y HN 0.177 nan 8.280 nan 0.000 0.525 309 L N 4.114 125.286 121.223 -0.086 0.000 2.313 309 L HA 0.629 4.963 4.340 -0.010 0.000 0.268 309 L C -0.348 176.458 176.870 -0.106 0.000 1.010 309 L CA -1.264 53.460 54.840 -0.193 0.000 0.814 309 L CB 2.147 44.033 42.059 -0.289 0.000 1.304 309 L HN 0.426 nan 8.230 nan 0.000 0.441 310 K N 0.922 121.247 120.400 -0.124 0.000 2.565 310 K HA 0.427 4.741 4.320 -0.010 0.000 0.249 310 K C -1.597 174.972 176.600 -0.052 0.000 0.958 310 K CA -0.567 55.679 56.287 -0.068 0.000 0.806 310 K CB 2.123 34.591 32.500 -0.054 0.000 1.194 310 K HN 0.336 nan 8.250 nan 0.000 0.434 311 V N 6.809 126.710 119.914 -0.021 0.000 2.439 311 V HA 0.072 4.186 4.120 -0.010 0.000 0.271 311 V C 1.206 177.330 176.094 0.050 0.000 1.040 311 V CA -0.007 62.303 62.300 0.017 0.000 1.002 311 V CB 0.707 32.544 31.823 0.022 0.000 1.000 311 V HN 0.801 nan 8.190 nan 0.000 0.477 312 L N 3.352 124.632 121.223 0.095 0.000 2.354 312 L HA 0.333 4.667 4.340 -0.010 0.000 0.212 312 L C 0.953 177.897 176.870 0.124 0.000 1.091 312 L CA 0.679 55.585 54.840 0.110 0.000 0.828 312 L CB 0.029 42.176 42.059 0.146 0.000 0.973 312 L HN 0.557 nan 8.230 nan 0.000 0.461 313 K N 0.115 120.618 120.400 0.172 0.000 2.557 313 K HA 0.671 4.985 4.320 -0.010 0.000 0.257 313 K C -1.985 174.716 176.600 0.169 0.000 0.933 313 K CA -0.420 55.975 56.287 0.179 0.000 0.820 313 K CB 2.406 35.049 32.500 0.239 0.000 1.330 313 K HN -0.092 nan 8.250 nan 0.000 0.432 314 A N 2.159 125.051 122.820 0.121 0.000 2.427 314 A HA 0.762 5.076 4.320 -0.010 0.000 0.298 314 A C -0.904 176.725 177.584 0.075 0.000 1.036 314 A CA -0.472 51.616 52.037 0.085 0.000 0.701 314 A CB 1.471 20.563 19.000 0.153 0.000 1.250 314 A HN 0.803 nan 8.150 nan 0.000 0.412 315 A N 1.070 123.857 122.820 -0.056 0.000 2.507 315 A HA 0.690 5.004 4.320 -0.010 0.000 0.235 315 A C 0.892 178.562 177.584 0.144 0.000 1.070 315 A CA 0.908 52.940 52.037 -0.009 0.000 0.768 315 A CB 0.102 19.012 19.000 -0.149 0.000 1.011 315 A HN 2.697 nan 8.150 nan 0.000 0.502 316 G N -1.483 107.379 108.800 0.104 0.000 2.315 316 G HA2 0.484 4.438 3.960 -0.010 0.000 0.294 316 G HA3 0.484 4.438 3.960 -0.010 0.000 0.294 316 G C 0.497 175.436 174.900 0.064 0.000 1.300 316 G CA 0.451 45.612 45.100 0.101 0.000 0.843 316 G HN 1.847 nan 8.290 nan 0.000 0.527 317 V N -1.423 118.521 119.914 0.050 0.000 2.380 317 V HA -0.177 3.937 4.120 -0.010 0.000 0.251 317 V C 1.827 177.943 176.094 0.037 0.000 1.063 317 V CA 2.758 65.080 62.300 0.037 0.000 1.055 317 V CB -0.954 30.886 31.823 0.028 0.000 0.657 317 V HN 0.624 nan 8.190 nan 0.000 0.455 318 N N -0.212 118.512 118.700 0.040 0.000 2.395 318 N HA 0.038 4.772 4.740 -0.010 0.000 0.175 318 N C 0.310 175.847 175.510 0.045 0.000 1.029 318 N CA 0.966 54.039 53.050 0.038 0.000 0.897 318 N CB 0.189 38.698 38.487 0.036 0.000 0.991 318 N HN 0.482 nan 8.380 nan 0.000 0.441 319 T N 1.272 115.859 114.554 0.054 0.000 3.390 319 T HA 0.125 4.468 4.350 -0.010 0.000 0.351 319 T C 0.073 174.807 174.700 0.056 0.000 1.759 319 T CA -0.562 61.574 62.100 0.060 0.000 1.561 319 T CB 0.278 69.188 68.868 0.071 0.000 1.011 319 T HN 0.183 nan 8.240 nan 0.000 0.689 320 T N -0.372 114.212 114.554 0.050 0.000 2.856 320 T HA -0.007 4.337 4.350 -0.010 0.000 0.329 320 T C 1.010 175.736 174.700 0.044 0.000 1.094 320 T CA -0.276 61.851 62.100 0.044 0.000 1.112 320 T CB 0.619 69.510 68.868 0.039 0.000 1.009 320 T HN 0.188 nan 8.240 nan 0.000 0.550 321 D N 1.930 122.351 120.400 0.034 0.000 2.263 321 D HA -0.062 4.572 4.640 -0.010 0.000 0.208 321 D C 2.440 178.767 176.300 0.044 0.000 0.971 321 D CA 1.724 55.742 54.000 0.029 0.000 0.867 321 D CB -0.703 40.108 40.800 0.017 0.000 0.929 321 D HN 0.858 nan 8.370 nan 0.000 0.492 322 K N 1.681 122.108 120.400 0.045 0.000 2.107 322 K HA -0.207 4.107 4.320 -0.010 0.000 0.211 322 K C 1.670 178.309 176.600 0.064 0.000 1.049 322 K CA 1.917 58.233 56.287 0.049 0.000 0.927 322 K CB -0.830 31.697 32.500 0.044 0.000 0.714 322 K HN 0.553 nan 8.250 nan 0.000 0.452 323 E N -1.118 119.127 120.200 0.075 0.000 2.693 323 E HA 0.135 4.479 4.350 -0.010 0.000 0.214 323 E C 1.226 177.895 176.600 0.116 0.000 0.990 323 E CA -0.044 56.414 56.400 0.097 0.000 1.047 323 E CB 0.193 29.955 29.700 0.103 0.000 1.039 323 E HN 0.356 nan 8.360 nan 0.000 0.475 324 I N 1.699 122.340 120.570 0.118 0.000 2.876 324 I HA -0.037 4.127 4.170 -0.010 0.000 0.264 324 I C 1.775 178.076 176.117 0.308 0.000 1.204 324 I CA 0.973 62.381 61.300 0.179 0.000 1.485 324 I CB 0.125 38.181 38.000 0.093 0.000 1.103 324 I HN 0.007 nan 8.210 nan 0.000 0.446 325 E N -0.569 119.754 120.200 0.205 0.000 2.409 325 E HA -0.032 4.312 4.350 -0.010 0.000 0.198 325 E C 0.226 177.020 176.600 0.324 0.000 1.024 325 E CA 0.210 56.759 56.400 0.248 0.000 0.861 325 E CB 0.347 30.122 29.700 0.124 0.000 0.788 325 E HN 0.206 nan 8.360 nan 0.000 0.521 326 V N 1.495 121.485 119.914 0.128 0.000 2.487 326 V HA 0.333 4.447 4.120 -0.010 0.000 0.298 326 V C -1.441 174.326 176.094 -0.546 0.000 1.028 326 V CA -0.908 61.266 62.300 -0.209 0.000 0.860 326 V CB 1.605 33.211 31.823 -0.361 0.000 0.991 326 V HN 0.001 nan 8.190 nan 0.000 0.427 327 L N 8.170 128.857 121.223 -0.894 0.000 2.305 327 L HA 0.642 4.976 4.340 -0.010 0.000 0.284 327 L C -1.373 175.060 176.870 -0.728 0.000 1.013 327 L CA -0.008 54.248 54.840 -0.975 0.000 0.819 327 L CB 1.346 42.428 42.059 -1.628 0.000 1.227 327 L HN 0.642 nan 8.230 nan 0.000 0.417 328 Y N 5.573 125.710 120.300 -0.271 0.000 2.341 328 Y HA 0.609 5.156 4.550 -0.005 0.000 0.337 328 Y C -0.099 175.699 175.900 -0.170 0.000 1.014 328 Y CA -0.625 57.349 58.100 -0.211 0.000 1.111 328 Y CB 1.481 39.854 38.460 -0.145 0.000 1.194 328 Y HN 0.384 nan 8.280 nan 0.000 0.462 329 I N 4.728 125.281 120.570 -0.028 0.000 2.420 329 I HA 0.434 4.598 4.170 -0.010 0.000 0.282 329 I C -0.603 175.493 176.117 -0.034 0.000 1.019 329 I CA -0.669 60.612 61.300 -0.032 0.000 1.130 329 I CB 1.229 39.190 38.000 -0.066 0.000 1.262 329 I HN 0.544 nan 8.210 nan 0.000 0.454 330 R N 3.716 124.205 120.500 -0.017 0.000 2.598 330 R HA 0.457 4.791 4.340 -0.010 0.000 0.279 330 R C -0.050 176.231 176.300 -0.033 0.000 0.984 330 R CA -0.786 55.294 56.100 -0.035 0.000 0.999 330 R CB 0.573 30.847 30.300 -0.043 0.000 1.114 330 R HN 0.573 nan 8.270 nan 0.000 0.493 331 N N -0.972 117.701 118.700 -0.044 0.000 2.714 331 N HA -0.180 4.554 4.740 -0.010 0.000 0.253 331 N C -0.339 175.142 175.510 -0.048 0.000 1.024 331 N CA 0.775 53.798 53.050 -0.046 0.000 0.726 331 N CB -1.591 36.876 38.487 -0.034 0.000 0.908 331 N HN 0.409 nan 8.380 nan 0.000 0.542 332 V N -1.812 118.066 119.914 -0.059 0.000 2.720 332 V HA 0.342 4.456 4.120 -0.010 0.000 0.307 332 V C 1.185 177.217 176.094 -0.104 0.000 1.071 332 V CA 0.390 62.656 62.300 -0.056 0.000 1.199 332 V CB 0.800 32.587 31.823 -0.059 0.000 0.900 332 V HN 0.423 nan 8.190 nan 0.000 0.494 333 T N 1.482 115.995 114.554 -0.068 0.000 2.938 333 T HA 0.579 4.923 4.350 -0.010 0.000 0.285 333 T C 0.414 175.061 174.700 -0.087 0.000 1.028 333 T CA -0.418 61.622 62.100 -0.099 0.000 1.005 333 T CB 1.276 70.149 68.868 0.008 0.000 1.157 333 T HN 0.414 nan 8.240 nan 0.000 0.550 334 F N 0.482 120.465 119.950 0.055 0.000 2.451 334 F HA 0.126 4.648 4.527 -0.008 0.000 0.299 334 F C 3.017 178.862 175.800 0.074 0.000 1.101 334 F CA 1.214 59.252 58.000 0.064 0.000 1.436 334 F CB -0.525 38.505 39.000 0.050 0.000 1.074 334 F HN 0.872 nan 8.300 nan 0.000 0.553 335 E N -0.050 120.279 120.200 0.216 0.000 2.208 335 E HA -0.172 4.172 4.350 -0.010 0.000 0.193 335 E C 1.521 178.205 176.600 0.141 0.000 0.988 335 E CA 1.536 58.027 56.400 0.151 0.000 0.828 335 E CB -0.670 29.093 29.700 0.106 0.000 0.763 335 E HN 0.349 nan 8.360 nan 0.000 0.478 336 D N 0.007 120.500 120.400 0.155 0.000 2.317 336 D HA 0.156 4.790 4.640 -0.010 0.000 0.211 336 D C 1.050 177.529 176.300 0.298 0.000 0.966 336 D CA 0.807 54.936 54.000 0.214 0.000 0.876 336 D CB -0.173 40.740 40.800 0.189 0.000 0.927 336 D HN 0.530 nan 8.370 nan 0.000 0.519 337 A N 0.335 123.309 122.820 0.258 0.000 2.483 337 A HA 0.491 4.805 4.320 -0.010 0.000 0.238 337 A C 1.041 178.786 177.584 0.268 0.000 1.070 337 A CA 0.862 53.081 52.037 0.303 0.000 0.770 337 A CB 0.284 19.459 19.000 0.291 0.000 1.008 337 A HN 0.312 nan 8.150 nan 0.000 0.497 338 G N 0.131 109.131 108.800 0.333 0.000 2.325 338 G HA2 0.273 4.227 3.960 -0.010 0.000 0.285 338 G HA3 0.273 4.227 3.960 -0.010 0.000 0.285 338 G C -0.823 173.962 174.900 -0.191 0.000 1.303 338 G CA -0.205 44.992 45.100 0.162 0.000 0.970 338 G HN 1.002 nan 8.290 nan 0.000 0.490 339 E N -0.347 119.458 120.200 -0.658 0.000 2.200 339 E HA 0.594 4.938 4.350 -0.010 0.000 0.283 339 E C -1.192 175.023 176.600 -0.642 0.000 1.015 339 E CA -0.553 55.185 56.400 -1.103 0.000 0.819 339 E CB 0.618 29.324 29.700 -1.657 0.000 1.081 339 E HN 0.388 nan 8.360 nan 0.000 0.397 340 Y N 2.029 122.022 120.300 -0.512 0.000 2.377 340 Y HA 0.352 4.896 4.550 -0.009 0.000 0.339 340 Y C -0.034 175.755 175.900 -0.185 0.000 1.011 340 Y CA -0.572 57.332 58.100 -0.326 0.000 1.093 340 Y CB 2.414 40.474 38.460 -0.665 0.000 1.201 340 Y HN 0.349 nan 8.280 nan 0.000 0.455 341 T N 2.156 116.781 114.554 0.118 0.000 2.861 341 T HA 0.269 4.613 4.350 -0.010 0.000 0.287 341 T C -1.280 173.402 174.700 -0.030 0.000 1.003 341 T CA -0.598 61.549 62.100 0.080 0.000 0.977 341 T CB 1.092 69.997 68.868 0.063 0.000 0.996 341 T HN 0.759 nan 8.240 nan 0.000 0.448 342 C N 5.246 124.413 119.300 -0.223 0.000 2.255 342 C HA 0.790 5.243 4.460 -0.010 0.000 0.326 342 C C -0.327 174.478 174.990 -0.308 0.000 1.258 342 C CA -0.752 57.862 59.018 -0.672 0.000 1.676 342 C CB -1.587 25.587 27.740 -0.944 0.000 2.314 342 C HN 0.833 nan 8.230 nan 0.000 0.509 343 L N 6.873 127.919 121.223 -0.296 0.000 2.305 343 L HA 0.778 5.112 4.340 -0.010 0.000 0.284 343 L C -0.019 176.755 176.870 -0.161 0.000 1.013 343 L CA 0.102 54.864 54.840 -0.130 0.000 0.819 343 L CB 1.300 43.286 42.059 -0.121 0.000 1.227 343 L HN 0.858 nan 8.230 nan 0.000 0.417 344 A N 3.655 126.414 122.820 -0.102 0.000 2.318 344 A HA 0.893 5.207 4.320 -0.010 0.000 0.317 344 A C -0.221 177.344 177.584 -0.031 0.000 1.159 344 A CA 0.040 52.015 52.037 -0.103 0.000 0.799 344 A CB 1.114 20.033 19.000 -0.135 0.000 1.194 344 A HN 0.877 nan 8.150 nan 0.000 0.479 345 G N 1.601 110.402 108.800 0.001 0.000 2.571 345 G HA2 0.600 4.554 3.960 -0.010 0.000 0.304 345 G HA3 0.600 4.554 3.960 -0.010 0.000 0.304 345 G C -0.969 173.942 174.900 0.018 0.000 1.314 345 G CA -0.677 44.434 45.100 0.018 0.000 0.975 345 G HN 1.050 nan 8.290 nan 0.000 0.485 346 N N -1.845 116.852 118.700 -0.005 0.000 3.102 346 N HA 0.381 5.115 4.740 -0.010 0.000 0.299 346 N C 1.235 176.732 175.510 -0.022 0.000 1.482 346 N CA -0.088 52.953 53.050 -0.014 0.000 0.785 346 N CB 0.906 39.373 38.487 -0.034 0.000 1.680 346 N HN 0.425 nan 8.380 nan 0.000 0.594 347 S N -0.760 114.924 115.700 -0.027 0.000 2.440 347 S HA -0.122 4.342 4.470 -0.010 0.000 0.238 347 S C 1.416 175.995 174.600 -0.036 0.000 1.010 347 S CA 0.924 59.106 58.200 -0.030 0.000 0.972 347 S CB -0.786 62.397 63.200 -0.028 0.000 0.774 347 S HN 0.511 nan 8.310 nan 0.000 0.501 348 I N 1.411 121.955 120.570 -0.045 0.000 2.400 348 I HA 0.350 4.514 4.170 -0.010 0.000 0.248 348 I C 1.562 177.640 176.117 -0.065 0.000 1.109 348 I CA 1.062 62.325 61.300 -0.060 0.000 1.425 348 I CB -0.477 37.474 38.000 -0.081 0.000 1.094 348 I HN 0.560 nan 8.210 nan 0.000 0.425 349 G N -0.382 108.384 108.800 -0.055 0.000 2.490 349 G HA2 0.601 4.554 3.960 -0.010 0.000 0.308 349 G HA3 0.601 4.554 3.960 -0.010 0.000 0.308 349 G C -1.651 173.239 174.900 -0.017 0.000 1.286 349 G CA -0.615 44.459 45.100 -0.043 0.000 0.825 349 G HN -0.090 nan 8.290 nan 0.000 0.479 350 I N 0.733 121.307 120.570 0.007 0.000 2.545 350 I HA 0.578 4.741 4.170 -0.010 0.000 0.292 350 I C -0.418 175.743 176.117 0.074 0.000 1.040 350 I CA -0.643 60.684 61.300 0.045 0.000 1.068 350 I CB 2.309 40.352 38.000 0.071 0.000 1.251 350 I HN 0.359 nan 8.210 nan 0.000 0.424 351 S N 5.419 121.161 115.700 0.071 0.000 2.548 351 S HA 0.828 5.292 4.470 -0.010 0.000 0.286 351 S C -0.996 173.673 174.600 0.116 0.000 1.098 351 S CA -0.622 57.600 58.200 0.037 0.000 0.930 351 S CB 2.158 65.335 63.200 -0.039 0.000 1.070 351 S HN 0.517 nan 8.310 nan 0.000 0.480 352 F N -0.740 119.194 119.950 -0.027 0.000 2.665 352 F HA 0.642 5.162 4.527 -0.011 0.000 0.308 352 F C -1.171 174.717 175.800 0.146 0.000 1.112 352 F CA -0.806 57.173 58.000 -0.035 0.000 0.972 352 F CB 0.975 39.959 39.000 -0.026 0.000 1.295 352 F HN 0.624 nan 8.300 nan 0.000 0.440 353 H N 0.789 119.933 119.070 0.122 0.000 2.637 353 H HA 0.731 5.281 4.556 -0.010 0.000 0.363 353 H C -1.101 174.302 175.328 0.125 0.000 1.131 353 H CA -1.283 54.801 56.048 0.061 0.000 1.183 353 H CB 2.429 32.197 29.762 0.009 0.000 1.637 353 H HN 0.783 nan 8.280 nan 0.000 0.531 354 S N 0.983 116.814 115.700 0.218 0.000 2.566 354 S HA 0.790 5.253 4.470 -0.010 0.000 0.298 354 S C -0.823 173.803 174.600 0.043 0.000 1.083 354 S CA -0.737 57.513 58.200 0.083 0.000 0.978 354 S CB 2.078 65.271 63.200 -0.012 0.000 1.073 354 S HN 0.748 nan 8.310 nan 0.000 0.491 355 A N 1.350 124.137 122.820 -0.055 0.000 2.515 355 A HA 0.785 5.099 4.320 -0.010 0.000 0.296 355 A C -1.986 175.578 177.584 -0.034 0.000 1.094 355 A CA -0.655 51.412 52.037 0.051 0.000 0.718 355 A CB 1.176 20.244 19.000 0.113 0.000 1.307 355 A HN 0.747 nan 8.150 nan 0.000 0.408 356 W N 1.077 122.463 121.300 0.143 0.000 2.573 356 W HA 0.551 5.204 4.660 -0.011 0.000 0.326 356 W C -1.370 175.328 176.519 0.299 0.000 1.049 356 W CA -0.563 56.890 57.345 0.181 0.000 1.220 356 W CB 1.958 31.490 29.460 0.119 0.000 1.373 356 W HN 0.594 nan 8.180 nan 0.000 0.507 357 L N 3.997 125.574 121.223 0.589 0.000 2.287 357 L HA 0.465 4.799 4.340 -0.010 0.000 0.287 357 L C -0.127 176.986 176.870 0.404 0.000 1.022 357 L CA 0.258 55.402 54.840 0.507 0.000 0.814 357 L CB 1.343 43.725 42.059 0.538 0.000 1.217 357 L HN 0.160 nan 8.230 nan 0.000 0.420 358 T N 4.799 119.522 114.554 0.281 0.000 2.767 358 T HA 0.596 4.940 4.350 -0.010 0.000 0.284 358 T C -0.568 174.228 174.700 0.161 0.000 0.973 358 T CA -0.365 61.863 62.100 0.214 0.000 0.996 358 T CB 1.269 70.229 68.868 0.153 0.000 0.927 358 T HN 0.358 nan 8.240 nan 0.000 0.456 359 V N 5.404 125.429 119.914 0.185 0.000 2.409 359 V HA 0.490 4.604 4.120 -0.010 0.000 0.291 359 V C -0.203 176.018 176.094 0.212 0.000 1.020 359 V CA -0.856 61.515 62.300 0.119 0.000 0.848 359 V CB 1.174 33.028 31.823 0.053 0.000 0.990 359 V HN 0.721 nan 8.190 nan 0.000 0.430 360 L N 5.980 127.273 121.223 0.117 0.000 2.334 360 L HA 0.590 4.924 4.340 -0.010 0.000 0.272 360 L C -2.347 174.628 176.870 0.174 0.000 1.020 360 L CA -1.981 52.969 54.840 0.183 0.000 0.812 360 L CB 1.908 44.028 42.059 0.101 0.000 1.264 360 L HN 0.375 nan 8.230 nan 0.000 0.439 361 P HA 0.043 nan 4.420 nan 0.000 0.272 361 P C -0.342 177.028 177.300 0.118 0.000 1.248 361 P CA 0.073 63.348 63.100 0.292 0.000 0.799 361 P CB 0.675 32.518 31.700 0.238 0.000 0.997 362 A N 1.063 123.938 122.820 0.092 0.000 2.901 362 A HA 0.247 4.561 4.320 -0.010 0.000 0.212 362 A C -0.779 176.827 177.584 0.037 0.000 2.026 362 A CA 0.783 52.845 52.037 0.042 0.000 0.806 362 A CB -2.240 16.775 19.000 0.026 0.000 1.353 362 A HN 0.603 nan 8.150 nan 0.000 0.496 363 P HA 0.540 nan 4.420 nan 0.000 0.187 363 P C 0.339 177.656 177.300 0.028 0.000 1.106 363 P CA 0.974 64.090 63.100 0.026 0.000 0.793 363 P CB 0.066 31.777 31.700 0.018 0.000 0.787 364 G N 0.000 108.814 108.800 0.024 0.000 5.446 364 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 364 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 364 G CA 0.000 45.113 45.100 0.022 0.000 0.502 364 G HN 0.000 nan 8.290 nan 0.000 0.925