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_H 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 0.000 175.504 175.510 -0.010 0.000 1.280 150 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 150 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 151 K N 1.336 121.719 120.400 -0.028 0.000 2.249 151 K HA 0.875 5.198 4.320 0.004 0.000 0.280 151 K C 0.540 177.057 176.600 -0.140 0.000 1.033 151 K CA 0.334 56.625 56.287 0.006 0.000 0.946 151 K CB 0.247 32.782 32.500 0.058 0.000 1.005 151 K HN 1.244 nan 8.250 nan 0.000 0.469 152 R N -0.196 120.308 120.500 0.006 0.000 2.716 152 R HA 0.742 5.085 4.340 0.004 0.000 0.271 152 R C -0.450 175.948 176.300 0.164 0.000 1.028 152 R CA -0.508 55.563 56.100 -0.048 0.000 0.883 152 R CB 1.130 31.377 30.300 -0.088 0.000 1.250 152 R HN 0.727 nan 8.270 nan 0.000 0.465 153 A N 1.597 124.478 122.820 0.102 0.000 2.386 153 A HA 0.456 4.779 4.320 0.004 0.000 0.246 153 A C -2.130 175.503 177.584 0.081 0.000 1.089 153 A CA -1.135 50.976 52.037 0.123 0.000 0.790 153 A CB -0.488 18.541 19.000 0.047 0.000 1.042 153 A HN 0.563 nan 8.150 nan 0.000 0.497 154 P HA 0.371 nan 4.420 nan 0.000 0.269 154 P C -1.167 176.026 177.300 -0.177 0.000 1.209 154 P CA 0.622 63.640 63.100 -0.136 0.000 0.776 154 P CB 0.188 31.727 31.700 -0.268 0.000 0.876 155 Y N -1.597 118.437 120.300 -0.444 0.000 2.552 155 Y HA 0.568 5.121 4.550 0.005 0.000 0.337 155 Y C -1.559 174.091 175.900 -0.417 0.000 1.094 155 Y CA -1.898 55.915 58.100 -0.479 0.000 1.028 155 Y CB 0.466 38.779 38.460 -0.246 0.000 1.321 155 Y HN 0.344 nan 8.280 nan 0.000 0.456 156 W N 2.729 123.938 121.300 -0.152 0.000 2.304 156 W HA 0.363 5.026 4.660 0.005 0.000 0.313 156 W C 0.978 177.372 176.519 -0.208 0.000 1.323 156 W CA 0.080 57.277 57.345 -0.247 0.000 1.223 156 W CB 1.577 30.942 29.460 -0.158 0.000 1.237 156 W HN 0.839 nan 8.180 nan 0.000 0.535 157 T N -1.269 113.248 114.554 -0.062 0.000 3.081 157 T HA -0.020 4.333 4.350 0.004 0.000 0.255 157 T C 0.405 175.137 174.700 0.054 0.000 1.113 157 T CA 0.265 62.339 62.100 -0.043 0.000 1.082 157 T CB -0.072 68.710 68.868 -0.143 0.000 0.939 157 T HN 0.517 nan 8.240 nan 0.000 0.506 158 N N 0.871 119.603 118.700 0.054 0.000 2.751 158 N HA 0.131 4.874 4.740 0.004 0.000 0.238 158 N C 0.779 176.292 175.510 0.005 0.000 1.351 158 N CA 0.136 53.212 53.050 0.043 0.000 0.751 158 N CB 1.003 39.515 38.487 0.042 0.000 1.342 158 N HN 0.200 nan 8.380 nan 0.000 0.540 159 T N -1.706 112.859 114.554 0.018 0.000 3.007 159 T HA -0.072 4.281 4.350 0.004 0.000 0.270 159 T C 1.818 176.497 174.700 -0.036 0.000 1.107 159 T CA 1.623 63.696 62.100 -0.045 0.000 1.118 159 T CB -0.181 68.695 68.868 0.012 0.000 0.889 159 T HN 0.500 nan 8.240 nan 0.000 0.506 160 E N 2.637 122.839 120.200 0.004 0.000 2.051 160 E HA -0.131 4.221 4.350 0.004 0.000 0.192 160 E C 2.007 178.623 176.600 0.027 0.000 0.991 160 E CA 1.436 57.847 56.400 0.018 0.000 0.799 160 E CB -0.897 28.819 29.700 0.026 0.000 0.748 160 E HN 0.792 nan 8.360 nan 0.000 0.449 161 K N -0.899 119.517 120.400 0.027 0.000 2.515 161 K HA 0.128 4.450 4.320 0.004 0.000 0.196 161 K C 1.821 178.481 176.600 0.100 0.000 1.038 161 K CA 1.124 57.446 56.287 0.058 0.000 0.967 161 K CB 0.028 32.563 32.500 0.058 0.000 0.780 161 K HN 0.380 nan 8.250 nan 0.000 0.483 162 M N -0.666 118.950 119.600 0.027 0.000 2.308 162 M HA 0.059 4.541 4.480 0.004 0.000 0.269 162 M C 1.002 177.372 176.300 0.118 0.000 1.040 162 M CA 0.278 55.594 55.300 0.026 0.000 1.024 162 M CB 0.557 32.832 32.600 -0.541 0.000 1.465 162 M HN 0.038 nan 8.290 nan 0.000 0.517 163 E N 1.429 121.683 120.200 0.090 0.000 2.153 163 E HA -0.133 4.219 4.350 0.004 0.000 0.194 163 E C 0.906 177.610 176.600 0.175 0.000 0.988 163 E CA 0.848 57.312 56.400 0.107 0.000 0.811 163 E CB 0.077 29.815 29.700 0.063 0.000 0.746 163 E HN 0.272 nan 8.360 nan 0.000 0.466 164 K N 1.607 122.133 120.400 0.210 0.000 2.278 164 K HA 0.047 4.369 4.320 0.004 0.000 0.289 164 K C 0.620 177.469 176.600 0.415 0.000 1.080 164 K CA -0.038 56.357 56.287 0.180 0.000 0.934 164 K CB 0.341 32.842 32.500 0.003 0.000 1.093 164 K HN -0.016 nan 8.250 nan 0.000 0.459 165 R N 2.158 122.863 120.500 0.341 0.000 2.080 165 R HA -0.011 4.332 4.340 0.004 0.000 0.222 165 R C 0.502 177.107 176.300 0.508 0.000 1.107 165 R CA 0.476 56.826 56.100 0.417 0.000 0.980 165 R CB -0.018 30.429 30.300 0.245 0.000 0.879 165 R HN 0.380 nan 8.270 nan 0.000 0.439 166 L N 1.870 123.302 121.223 0.349 0.000 2.257 166 L HA 0.234 4.577 4.340 0.004 0.000 0.290 166 L C -1.326 175.680 176.870 0.227 0.000 1.044 166 L CA -0.368 54.668 54.840 0.326 0.000 0.810 166 L CB 0.837 43.006 42.059 0.183 0.000 1.193 166 L HN 0.028 nan 8.230 nan 0.000 0.425 167 H N 4.696 123.896 119.070 0.217 0.000 2.623 167 H HA 0.688 5.247 4.556 0.004 0.000 0.299 167 H C -0.307 175.091 175.328 0.117 0.000 1.052 167 H CA -0.059 56.083 56.048 0.156 0.000 1.231 167 H CB 1.248 31.131 29.762 0.200 0.000 1.389 167 H HN 0.756 nan 8.280 nan 0.000 0.469 168 A N 3.743 126.635 122.820 0.120 0.000 2.258 168 A HA 0.626 4.948 4.320 0.004 0.000 0.316 168 A C -0.385 177.232 177.584 0.054 0.000 1.279 168 A CA -0.618 51.473 52.037 0.090 0.000 0.876 168 A CB 0.127 19.163 19.000 0.060 0.000 1.170 168 A HN 0.543 nan 8.150 nan 0.000 0.520 169 V N 0.130 120.074 119.914 0.051 0.000 2.962 169 V HA 0.816 4.939 4.120 0.004 0.000 0.313 169 V C -3.199 172.905 176.094 0.017 0.000 1.099 169 V CA -2.799 59.513 62.300 0.021 0.000 0.971 169 V CB 1.828 33.651 31.823 0.001 0.000 1.028 169 V HN 0.571 nan 8.190 nan 0.000 0.430 170 P HA 0.398 nan 4.420 nan 0.000 0.275 170 P C -0.099 177.206 177.300 0.008 0.000 1.227 170 P CA 0.251 63.358 63.100 0.011 0.000 0.781 170 P CB 0.654 32.357 31.700 0.005 0.000 0.906 171 A N 3.162 125.992 122.820 0.016 0.000 2.520 171 A HA 0.363 4.686 4.320 0.004 0.000 0.235 171 A C 1.324 178.912 177.584 0.007 0.000 1.065 171 A CA 0.824 52.870 52.037 0.015 0.000 0.764 171 A CB -1.281 17.733 19.000 0.024 0.000 1.002 171 A HN 0.807 nan 8.150 nan 0.000 0.502 172 A N 1.566 124.387 122.820 0.002 0.000 3.526 172 A HA -0.149 4.174 4.320 0.004 0.000 0.254 172 A C 0.503 178.077 177.584 -0.017 0.000 1.109 172 A CA 0.950 52.984 52.037 -0.004 0.000 1.395 172 A CB -2.626 16.375 19.000 0.001 0.000 1.057 172 A HN 0.910 nan 8.150 nan 0.000 0.901 173 N N 0.623 119.309 118.700 -0.024 0.000 2.463 173 N HA 0.565 5.308 4.740 0.004 0.000 0.270 173 N C 0.120 175.592 175.510 -0.063 0.000 1.205 173 N CA 0.752 53.778 53.050 -0.040 0.000 0.974 173 N CB 0.570 39.032 38.487 -0.041 0.000 1.197 173 N HN 0.322 nan 8.380 nan 0.000 0.504 174 T N 0.270 114.776 114.554 -0.080 0.000 2.889 174 T HA 0.450 4.803 4.350 0.004 0.000 0.291 174 T C -0.211 174.384 174.700 -0.175 0.000 0.995 174 T CA -0.409 61.622 62.100 -0.115 0.000 1.092 174 T CB 0.747 69.554 68.868 -0.102 0.000 0.954 174 T HN 0.020 nan 8.240 nan 0.000 0.506 175 V N 3.381 123.134 119.914 -0.269 0.000 2.604 175 V HA 0.562 4.685 4.120 0.004 0.000 0.305 175 V C -0.130 175.603 176.094 -0.602 0.000 1.043 175 V CA -0.801 61.225 62.300 -0.458 0.000 0.888 175 V CB 1.924 33.397 31.823 -0.583 0.000 0.995 175 V HN 0.734 nan 8.190 nan 0.000 0.429 176 K N 3.805 123.803 120.400 -0.669 0.000 2.507 176 K HA 0.615 4.937 4.320 0.004 0.000 0.252 176 K C -1.936 174.238 176.600 -0.711 0.000 0.943 176 K CA -0.463 55.480 56.287 -0.573 0.000 0.808 176 K CB 1.216 33.546 32.500 -0.283 0.000 1.142 176 K HN 0.432 nan 8.250 nan 0.000 0.426 177 F N 2.963 122.655 119.950 -0.429 0.000 2.443 177 F HA 0.543 5.073 4.527 0.005 0.000 0.335 177 F C 0.309 176.081 175.800 -0.046 0.000 1.104 177 F CA -0.654 57.065 58.000 -0.469 0.000 1.013 177 F CB 1.618 40.334 39.000 -0.472 0.000 1.136 177 F HN 0.288 nan 8.300 nan 0.000 0.470 178 R N 1.673 122.369 120.500 0.326 0.000 2.686 178 R HA 0.699 5.042 4.340 0.004 0.000 0.283 178 R C -1.641 174.918 176.300 0.432 0.000 0.978 178 R CA -0.660 55.693 56.100 0.421 0.000 0.897 178 R CB 1.974 32.419 30.300 0.242 0.000 1.192 178 R HN 0.646 nan 8.270 nan 0.000 0.457 179 C N 2.619 122.145 119.300 0.376 0.000 3.517 179 C HA 0.257 4.720 4.460 0.004 0.000 0.202 179 C C -2.512 172.519 174.990 0.070 0.000 1.370 179 C CA -1.645 57.363 59.018 -0.018 0.000 1.308 179 C CB 0.368 28.013 27.740 -0.159 0.000 1.840 179 C HN 0.536 nan 8.230 nan 0.000 0.525 180 P HA 0.230 nan 4.420 nan 0.000 0.258 180 P C -0.034 177.023 177.300 -0.405 0.000 1.187 180 P CA 1.212 64.234 63.100 -0.130 0.000 0.767 180 P CB 0.501 32.226 31.700 0.041 0.000 0.770 181 A N 3.538 125.595 122.820 -1.272 0.000 2.435 181 A HA 0.920 5.242 4.320 0.004 0.000 0.296 181 A C -0.109 176.845 177.584 -1.049 0.000 1.147 181 A CA -0.387 50.987 52.037 -1.104 0.000 0.775 181 A CB 1.804 20.088 19.000 -1.194 0.000 1.340 181 A HN 0.518 nan 8.150 nan 0.000 0.427 182 G N -1.810 106.396 108.800 -0.990 0.000 2.694 182 G HA2 0.859 4.822 3.960 0.004 0.000 0.290 182 G HA3 0.859 4.822 3.960 0.004 0.000 0.290 182 G C -0.367 174.322 174.900 -0.353 0.000 1.386 182 G CA -0.249 44.437 45.100 -0.690 0.000 0.872 182 G HN 2.120 nan 8.290 nan 0.000 0.475 183 G N -0.855 107.990 108.800 0.076 0.000 2.347 183 G HA2 0.447 4.409 3.960 0.004 0.000 0.303 183 G HA3 0.447 4.409 3.960 0.004 0.000 0.303 183 G C -2.050 172.950 174.900 0.167 0.000 1.481 183 G CA -0.649 44.562 45.100 0.185 0.000 0.914 183 G HN 1.121 nan 8.290 nan 0.000 0.638 184 N N 1.084 119.891 118.700 0.178 0.000 2.500 184 N HA 0.655 5.398 4.740 0.004 0.000 0.291 184 N C -2.457 173.186 175.510 0.221 0.000 1.092 184 N CA -1.319 51.829 53.050 0.164 0.000 0.890 184 N CB 3.120 41.688 38.487 0.136 0.000 1.466 184 N HN 0.410 nan 8.380 nan 0.000 0.507 185 P HA 0.038 nan 4.420 nan 0.000 0.271 185 P C -0.134 177.226 177.300 0.100 0.000 1.233 185 P CA -0.451 62.704 63.100 0.092 0.000 0.789 185 P CB 0.530 32.254 31.700 0.040 0.000 0.951 186 M N 3.337 123.003 119.600 0.110 0.000 2.501 186 M HA 0.089 4.572 4.480 0.004 0.000 0.363 186 M C -2.026 174.371 176.300 0.161 0.000 1.708 186 M CA -1.588 53.807 55.300 0.158 0.000 1.078 186 M CB -0.985 31.709 32.600 0.157 0.000 2.107 186 M HN 0.187 nan 8.290 nan 0.000 0.466 187 P HA 0.175 nan 4.420 nan 0.000 0.272 187 P C -0.857 176.591 177.300 0.247 0.000 1.230 187 P CA -0.275 62.911 63.100 0.144 0.000 0.788 187 P CB 0.062 31.788 31.700 0.042 0.000 0.949 188 T N -1.393 113.257 114.554 0.161 0.000 2.902 188 T HA 0.640 4.993 4.350 0.004 0.000 0.280 188 T C 0.026 174.853 174.700 0.213 0.000 0.992 188 T CA -0.819 61.380 62.100 0.165 0.000 1.015 188 T CB 1.006 69.926 68.868 0.088 0.000 1.044 188 T HN 0.501 nan 8.240 nan 0.000 0.520 189 M N 1.399 121.126 119.600 0.212 0.000 2.393 189 M HA 0.544 5.026 4.480 0.004 0.000 0.299 189 M C -1.374 174.999 176.300 0.122 0.000 1.103 189 M CA -0.699 54.717 55.300 0.193 0.000 0.910 189 M CB 1.797 34.612 32.600 0.358 0.000 1.659 189 M HN 0.703 nan 8.290 nan 0.000 0.445 190 R N 3.105 123.608 120.500 0.005 0.000 2.744 190 R HA 0.519 4.862 4.340 0.004 0.000 0.279 190 R C -2.142 174.110 176.300 -0.081 0.000 0.977 190 R CA -0.623 55.516 56.100 0.066 0.000 0.906 190 R CB 1.989 32.332 30.300 0.073 0.000 1.197 190 R HN 0.686 nan 8.270 nan 0.000 0.463 191 W N 2.741 124.144 121.300 0.170 0.000 2.632 191 W HA 0.531 5.195 4.660 0.006 0.000 0.328 191 W C -0.460 176.154 176.519 0.157 0.000 1.044 191 W CA -0.485 56.961 57.345 0.170 0.000 1.225 191 W CB 1.277 30.856 29.460 0.199 0.000 1.396 191 W HN 0.182 nan 8.180 nan 0.000 0.499 192 L N 2.758 124.149 121.223 0.279 0.000 2.333 192 L HA 0.614 4.957 4.340 0.004 0.000 0.269 192 L C -0.282 176.535 176.870 -0.088 0.000 1.010 192 L CA -1.391 53.522 54.840 0.122 0.000 0.818 192 L CB 1.952 44.025 42.059 0.024 0.000 1.306 192 L HN 0.286 nan 8.230 nan 0.000 0.430 193 K N 2.368 122.616 120.400 -0.253 0.000 2.413 193 K HA 0.297 4.620 4.320 0.004 0.000 0.257 193 K C -0.546 175.805 176.600 -0.415 0.000 0.946 193 K CA -0.465 55.406 56.287 -0.693 0.000 0.823 193 K CB 0.736 32.663 32.500 -0.954 0.000 1.109 193 K HN 0.655 nan 8.250 nan 0.000 0.427 194 N N 3.303 121.750 118.700 -0.420 0.000 2.725 194 N HA -0.203 4.539 4.740 0.004 0.000 0.251 194 N C 0.497 175.917 175.510 -0.150 0.000 1.031 194 N CA 1.392 54.295 53.050 -0.244 0.000 0.720 194 N CB -1.286 37.073 38.487 -0.214 0.000 0.930 194 N HN 1.124 nan 8.380 nan 0.000 0.543 195 G N -2.709 106.011 108.800 -0.134 0.000 2.189 195 G HA2 -0.255 3.708 3.960 0.004 0.000 0.267 195 G HA3 -0.255 3.708 3.960 0.004 0.000 0.267 195 G C 0.204 175.082 174.900 -0.036 0.000 0.975 195 G CA 1.832 46.887 45.100 -0.075 0.000 0.644 195 G HN 1.065 nan 8.290 nan 0.000 0.537 196 K N 0.198 120.580 120.400 -0.030 0.000 2.340 196 K HA 0.852 5.175 4.320 0.004 0.000 0.244 196 K C 0.193 176.859 176.600 0.110 0.000 0.973 196 K CA 0.128 56.436 56.287 0.035 0.000 0.828 196 K CB 0.936 33.455 32.500 0.032 0.000 1.226 196 K HN 0.717 nan 8.250 nan 0.000 0.437 197 E N 0.703 121.001 120.200 0.164 0.000 2.568 197 E HA 0.010 4.363 4.350 0.004 0.000 0.262 197 E C -1.076 175.776 176.600 0.420 0.000 0.961 197 E CA 0.125 56.671 56.400 0.244 0.000 0.945 197 E CB 0.070 29.891 29.700 0.200 0.000 0.924 197 E HN 0.496 nan 8.360 nan 0.000 0.467 198 F N 4.992 125.081 119.950 0.232 0.000 2.371 198 F HA 0.292 4.822 4.527 0.004 0.000 0.363 198 F C -0.038 175.926 175.800 0.273 0.000 1.122 198 F CA -0.967 57.220 58.000 0.312 0.000 1.129 198 F CB 0.459 39.538 39.000 0.132 0.000 1.173 198 F HN 0.285 nan 8.300 nan 0.000 0.489 199 K N 4.349 124.718 120.400 -0.052 0.000 2.095 199 K HA 0.184 4.507 4.320 0.004 0.000 0.252 199 K C 0.770 177.186 176.600 -0.306 0.000 0.977 199 K CA -0.933 55.153 56.287 -0.336 0.000 0.900 199 K CB 1.459 33.558 32.500 -0.668 0.000 1.060 199 K HN 0.608 nan 8.250 nan 0.000 0.449 200 Q N 1.450 121.040 119.800 -0.349 0.000 2.135 200 Q HA -0.212 4.131 4.340 0.004 0.000 0.204 200 Q C 1.594 177.461 176.000 -0.221 0.000 0.981 200 Q CA 1.662 57.191 55.803 -0.456 0.000 0.856 200 Q CB 0.033 28.511 28.738 -0.433 0.000 0.902 200 Q HN 0.714 nan 8.270 nan 0.000 0.425 201 E N -0.373 119.725 120.200 -0.170 0.000 2.478 201 E HA -0.171 4.182 4.350 0.004 0.000 0.198 201 E C 0.855 177.531 176.600 0.127 0.000 1.046 201 E CA 0.502 56.881 56.400 -0.035 0.000 0.870 201 E CB -0.149 29.537 29.700 -0.024 0.000 0.818 201 E HN 0.377 nan 8.360 nan 0.000 0.527 202 H N 1.774 120.910 119.070 0.109 0.000 2.545 202 H HA 0.066 4.625 4.556 0.004 0.000 0.282 202 H C 0.751 176.222 175.328 0.237 0.000 1.020 202 H CA 1.279 57.460 56.048 0.221 0.000 1.243 202 H CB -0.046 29.972 29.762 0.426 0.000 1.377 202 H HN 0.358 nan 8.280 nan 0.000 0.581 203 R N -0.704 119.972 120.500 0.294 0.000 2.739 203 R HA 0.345 4.687 4.340 0.004 0.000 0.271 203 R C -1.300 175.074 176.300 0.124 0.000 1.010 203 R CA -1.003 55.234 56.100 0.229 0.000 0.897 203 R CB 0.908 31.390 30.300 0.305 0.000 1.236 203 R HN -0.224 nan 8.270 nan 0.000 0.466 204 I N 1.955 122.583 120.570 0.095 0.000 2.668 204 I HA 0.222 4.394 4.170 0.004 0.000 0.285 204 I C 1.524 177.661 176.117 0.033 0.000 1.168 204 I CA 1.553 62.884 61.300 0.052 0.000 1.424 204 I CB 0.716 38.743 38.000 0.044 0.000 1.377 204 I HN 1.016 nan 8.210 nan 0.000 0.560 205 G N 3.389 112.189 108.800 0.001 0.000 2.176 205 G HA2 -0.020 3.943 3.960 0.004 0.000 0.253 205 G HA3 -0.020 3.943 3.960 0.004 0.000 0.253 205 G C 0.866 175.733 174.900 -0.055 0.000 0.979 205 G CA 0.112 45.199 45.100 -0.023 0.000 0.641 205 G HN 1.586 nan 8.290 nan 0.000 0.530 206 G N -0.629 108.140 108.800 -0.053 0.000 2.578 206 G HA2 0.240 4.202 3.960 0.004 0.000 0.275 206 G HA3 0.240 4.202 3.960 0.004 0.000 0.275 206 G C 0.076 174.933 174.900 -0.071 0.000 1.271 206 G CA 1.156 46.166 45.100 -0.150 0.000 0.941 206 G HN 2.291 nan 8.290 nan 0.000 0.564 207 Y N -2.407 117.783 120.300 -0.183 0.000 2.677 207 Y HA 0.871 5.424 4.550 0.004 0.000 0.334 207 Y C -0.286 175.528 175.900 -0.142 0.000 1.154 207 Y CA -1.351 56.654 58.100 -0.159 0.000 1.070 207 Y CB 1.131 39.472 38.460 -0.199 0.000 1.294 207 Y HN 0.634 nan 8.280 nan 0.000 0.475 208 K N 1.145 121.610 120.400 0.110 0.000 2.371 208 K HA 0.758 5.081 4.320 0.004 0.000 0.251 208 K C -1.838 174.809 176.600 0.077 0.000 0.934 208 K CA -1.115 55.190 56.287 0.029 0.000 0.798 208 K CB 3.014 35.499 32.500 -0.024 0.000 1.204 208 K HN 0.531 nan 8.250 nan 0.000 0.427 209 V N 2.477 122.429 119.914 0.064 0.000 2.588 209 V HA 0.392 4.514 4.120 0.004 0.000 0.304 209 V C -0.653 175.458 176.094 0.028 0.000 1.042 209 V CA -0.820 61.521 62.300 0.068 0.000 0.877 209 V CB 1.793 33.712 31.823 0.160 0.000 0.996 209 V HN 0.589 nan 8.190 nan 0.000 0.425 210 R N 3.666 124.181 120.500 0.025 0.000 2.312 210 R HA 0.374 4.716 4.340 0.004 0.000 0.310 210 R C 0.856 177.088 176.300 -0.114 0.000 1.064 210 R CA -0.252 55.822 56.100 -0.043 0.000 0.983 210 R CB 0.790 31.097 30.300 0.011 0.000 1.139 210 R HN 0.745 nan 8.270 nan 0.000 0.536 211 N N 1.681 120.270 118.700 -0.186 0.000 2.137 211 N HA -0.215 4.527 4.740 0.004 0.000 0.190 211 N C 0.871 175.987 175.510 -0.656 0.000 1.017 211 N CA 1.502 54.327 53.050 -0.376 0.000 0.859 211 N CB 0.361 38.661 38.487 -0.312 0.000 1.002 211 N HN 0.447 nan 8.380 nan 0.000 0.428 212 Q N 0.105 119.604 119.800 -0.501 0.000 2.226 212 Q HA -0.072 4.271 4.340 0.004 0.000 0.204 212 Q C 0.925 176.679 176.000 -0.410 0.000 0.975 212 Q CA 1.151 56.652 55.803 -0.504 0.000 0.866 212 Q CB -0.138 28.300 28.738 -0.501 0.000 0.915 212 Q HN 0.541 nan 8.270 nan 0.000 0.440 213 H N -2.972 116.015 119.070 -0.139 0.000 2.594 213 H HA 0.088 4.647 4.556 0.004 0.000 0.279 213 H C -0.490 174.984 175.328 0.243 0.000 1.042 213 H CA -0.472 55.619 56.048 0.071 0.000 1.177 213 H CB -0.244 29.561 29.762 0.073 0.000 1.524 213 H HN 0.269 nan 8.280 nan 0.000 0.537 214 W N 2.305 123.754 121.300 0.247 0.000 6.170 214 W HA -0.228 4.434 4.660 0.004 0.000 0.394 214 W C 0.137 176.915 176.519 0.432 0.000 1.480 214 W CA 0.742 58.275 57.345 0.312 0.000 1.027 214 W CB -2.494 27.124 29.460 0.263 0.000 2.638 214 W HN 0.176 nan 8.180 nan 0.000 1.547 215 S N -0.581 115.389 115.700 0.450 0.000 2.566 215 S HA 0.850 5.323 4.470 0.004 0.000 0.298 215 S C -0.963 173.642 174.600 0.009 0.000 1.083 215 S CA -1.309 57.071 58.200 0.299 0.000 0.978 215 S CB 2.671 65.972 63.200 0.168 0.000 1.073 215 S HN 0.412 nan 8.310 nan 0.000 0.491 216 L N 1.996 122.981 121.223 -0.398 0.000 2.325 216 L HA 0.761 5.103 4.340 0.004 0.000 0.281 216 L C -1.815 174.797 176.870 -0.429 0.000 1.004 216 L CA -0.655 53.754 54.840 -0.718 0.000 0.823 216 L CB 0.966 42.041 42.059 -1.640 0.000 1.236 216 L HN 0.762 nan 8.230 nan 0.000 0.415 217 I N 5.787 126.209 120.570 -0.247 0.000 2.465 217 I HA 0.514 4.687 4.170 0.004 0.000 0.291 217 I C -0.446 175.592 176.117 -0.130 0.000 1.014 217 I CA -0.232 60.940 61.300 -0.213 0.000 1.093 217 I CB 1.920 39.842 38.000 -0.131 0.000 1.267 217 I HN 0.584 nan 8.210 nan 0.000 0.431 218 M N 5.426 124.913 119.600 -0.188 0.000 2.134 218 M HA 0.429 4.911 4.480 0.004 0.000 0.310 218 M C -0.614 175.626 176.300 -0.100 0.000 0.966 218 M CA -0.563 54.684 55.300 -0.089 0.000 0.922 218 M CB 1.662 34.205 32.600 -0.094 0.000 1.537 218 M HN 0.483 nan 8.290 nan 0.000 0.424 219 E N 0.950 121.120 120.200 -0.051 0.000 2.283 219 E HA 0.365 4.717 4.350 0.004 0.000 0.271 219 E C -0.122 176.460 176.600 -0.029 0.000 1.031 219 E CA -0.490 55.881 56.400 -0.049 0.000 0.868 219 E CB 0.978 30.655 29.700 -0.039 0.000 1.094 219 E HN 0.683 nan 8.360 nan 0.000 0.401 220 S N 0.070 115.752 115.700 -0.030 0.000 3.405 220 S HA -0.158 4.314 4.470 0.004 0.000 0.373 220 S C 0.241 174.839 174.600 -0.003 0.000 0.939 220 S CA 0.304 58.495 58.200 -0.015 0.000 1.295 220 S CB -2.063 61.133 63.200 -0.006 0.000 0.919 220 S HN 0.497 nan 8.310 nan 0.000 0.535 221 V N -0.540 119.366 119.914 -0.014 0.000 2.999 221 V HA 0.668 4.791 4.120 0.004 0.000 0.307 221 V C 0.726 176.833 176.094 0.021 0.000 1.084 221 V CA -0.066 62.235 62.300 0.002 0.000 1.155 221 V CB 1.100 32.910 31.823 -0.022 0.000 0.975 221 V HN 0.884 nan 8.190 nan 0.000 0.490 222 V N -0.656 119.283 119.914 0.041 0.000 3.130 222 V HA 0.596 4.719 4.120 0.004 0.000 0.310 222 V C -2.042 174.086 176.094 0.057 0.000 1.158 222 V CA -2.053 60.274 62.300 0.045 0.000 1.029 222 V CB 1.181 33.032 31.823 0.047 0.000 1.057 222 V HN 0.551 nan 8.190 nan 0.000 0.436 223 P HA -0.196 nan 4.420 nan 0.000 0.218 223 P C 1.748 179.088 177.300 0.067 0.000 1.154 223 P CA 2.642 65.775 63.100 0.056 0.000 0.872 223 P CB 0.003 31.729 31.700 0.044 0.000 0.790 224 S N -2.000 113.742 115.700 0.069 0.000 2.547 224 S HA -0.106 4.367 4.470 0.004 0.000 0.235 224 S C 1.399 176.065 174.600 0.110 0.000 0.980 224 S CA 0.924 59.171 58.200 0.078 0.000 0.941 224 S CB -0.898 62.346 63.200 0.073 0.000 0.763 224 S HN 0.146 nan 8.310 nan 0.000 0.532 225 D N 1.523 122.002 120.400 0.130 0.000 2.347 225 D HA 0.058 4.701 4.640 0.004 0.000 0.213 225 D C 0.699 177.140 176.300 0.235 0.000 0.985 225 D CA 0.345 54.462 54.000 0.195 0.000 0.879 225 D CB -0.091 40.799 40.800 0.150 0.000 0.919 225 D HN 0.571 nan 8.370 nan 0.000 0.526 226 K N 0.690 121.187 120.400 0.162 0.000 2.527 226 K HA 0.211 4.533 4.320 0.004 0.000 0.278 226 K C 0.416 177.106 176.600 0.150 0.000 0.981 226 K CA 0.530 56.914 56.287 0.162 0.000 1.009 226 K CB 0.353 32.915 32.500 0.103 0.000 0.895 226 K HN 0.136 nan 8.250 nan 0.000 0.493 227 G N 2.102 111.005 108.800 0.172 0.000 2.356 227 G HA2 -0.026 3.937 3.960 0.004 0.000 0.288 227 G HA3 -0.026 3.937 3.960 0.004 0.000 0.288 227 G C -1.757 173.151 174.900 0.013 0.000 1.302 227 G CA -0.953 44.159 45.100 0.020 0.000 0.887 227 G HN 0.604 nan 8.290 nan 0.000 0.521 228 N N -0.232 118.331 118.700 -0.228 0.000 2.430 228 N HA 0.624 5.367 4.740 0.004 0.000 0.292 228 N C -1.603 173.562 175.510 -0.574 0.000 1.051 228 N CA -0.055 52.840 53.050 -0.258 0.000 0.917 228 N CB 1.560 39.929 38.487 -0.196 0.000 1.164 228 N HN 0.404 nan 8.380 nan 0.000 0.484 229 Y N 0.038 120.153 120.300 -0.308 0.000 2.338 229 Y HA 0.307 4.860 4.550 0.005 0.000 0.333 229 Y C 0.193 176.002 175.900 -0.152 0.000 0.968 229 Y CA -0.579 57.386 58.100 -0.226 0.000 1.123 229 Y CB 1.796 40.071 38.460 -0.309 0.000 1.165 229 Y HN 0.234 nan 8.280 nan 0.000 0.452 230 T N 3.173 117.740 114.554 0.022 0.000 2.807 230 T HA 0.445 4.798 4.350 0.004 0.000 0.279 230 T C -0.579 174.017 174.700 -0.172 0.000 0.993 230 T CA -0.662 61.378 62.100 -0.099 0.000 0.970 230 T CB 0.278 69.067 68.868 -0.133 0.000 0.950 230 T HN 0.761 nan 8.240 nan 0.000 0.441 231 C N 2.082 121.112 119.300 -0.450 0.000 2.319 231 C HA 0.881 5.344 4.460 0.004 0.000 0.335 231 C C -0.149 174.651 174.990 -0.316 0.000 1.274 231 C CA -0.874 57.620 59.018 -0.873 0.000 1.806 231 C CB -0.569 26.446 27.740 -1.208 0.000 2.329 231 C HN 0.622 nan 8.230 nan 0.000 0.524 232 V N 4.862 124.626 119.914 -0.249 0.000 2.376 232 V HA 0.497 4.619 4.120 0.004 0.000 0.287 232 V C -0.072 175.998 176.094 -0.040 0.000 1.015 232 V CA -0.223 62.031 62.300 -0.077 0.000 0.834 232 V CB 1.234 33.024 31.823 -0.054 0.000 1.001 232 V HN 0.870 nan 8.190 nan 0.000 0.428 233 V N 5.666 125.572 119.914 -0.014 0.000 2.513 233 V HA 0.727 4.849 4.120 0.004 0.000 0.299 233 V C -0.174 175.873 176.094 -0.079 0.000 1.035 233 V CA -0.368 61.915 62.300 -0.029 0.000 0.889 233 V CB 1.763 33.518 31.823 -0.115 0.000 0.988 233 V HN 1.096 nan 8.190 nan 0.000 0.440 234 E N 3.652 123.833 120.200 -0.030 0.000 2.401 234 E HA 0.668 5.020 4.350 0.004 0.000 0.280 234 E C -1.571 175.017 176.600 -0.020 0.000 1.039 234 E CA -1.057 55.318 56.400 -0.042 0.000 0.814 234 E CB 2.314 31.994 29.700 -0.034 0.000 1.275 234 E HN 0.655 nan 8.360 nan 0.000 0.448 235 N N -0.810 117.864 118.700 -0.042 0.000 3.204 235 N HA 0.090 4.833 4.740 0.004 0.000 0.285 235 N C 0.229 175.655 175.510 -0.139 0.000 1.536 235 N CA -0.455 52.553 53.050 -0.070 0.000 0.832 235 N CB 0.273 38.735 38.487 -0.043 0.000 1.645 235 N HN 0.710 nan 8.380 nan 0.000 0.586 236 E N -1.044 118.986 120.200 -0.282 0.000 2.333 236 E HA -0.197 4.156 4.350 0.004 0.000 0.198 236 E C 0.136 176.529 176.600 -0.346 0.000 1.007 236 E CA 1.212 57.394 56.400 -0.364 0.000 0.845 236 E CB -0.575 28.828 29.700 -0.494 0.000 0.766 236 E HN 0.680 nan 8.360 nan 0.000 0.507 237 Y N 0.760 121.050 120.300 -0.018 0.000 2.457 237 Y HA 0.379 4.932 4.550 0.004 0.000 0.263 237 Y C 1.022 176.898 175.900 -0.039 0.000 1.164 237 Y CA -0.220 57.865 58.100 -0.026 0.000 1.274 237 Y CB 1.310 39.755 38.460 -0.025 0.000 1.097 237 Y HN 0.173 nan 8.280 nan 0.000 0.523 238 G N -0.598 108.232 108.800 0.050 0.000 2.328 238 G HA2 0.328 4.290 3.960 0.004 0.000 0.299 238 G HA3 0.328 4.290 3.960 0.004 0.000 0.299 238 G C -1.837 173.037 174.900 -0.043 0.000 1.435 238 G CA -0.731 44.370 45.100 0.002 0.000 0.865 238 G HN -0.123 nan 8.290 nan 0.000 0.601 239 S N -0.563 115.101 115.700 -0.061 0.000 2.619 239 S HA 0.762 5.234 4.470 0.004 0.000 0.280 239 S C -0.490 174.050 174.600 -0.099 0.000 1.150 239 S CA -0.470 57.684 58.200 -0.077 0.000 0.978 239 S CB 0.514 63.687 63.200 -0.046 0.000 1.041 239 S HN 1.479 nan 8.310 nan 0.000 0.485 240 I N 2.565 123.044 120.570 -0.152 0.000 2.934 240 I HA 0.724 4.896 4.170 0.004 0.000 0.306 240 I C -1.024 175.093 176.117 0.000 0.000 1.110 240 I CA -0.946 60.269 61.300 -0.142 0.000 1.019 240 I CB 2.454 40.223 38.000 -0.384 0.000 1.227 240 I HN 0.727 nan 8.210 nan 0.000 0.434 241 N N 1.657 120.450 118.700 0.154 0.000 2.525 241 N HA 0.492 5.235 4.740 0.004 0.000 0.270 241 N C -1.737 173.950 175.510 0.294 0.000 1.321 241 N CA -0.641 52.534 53.050 0.209 0.000 0.797 241 N CB 2.500 41.009 38.487 0.037 0.000 1.529 241 N HN 0.904 nan 8.380 nan 0.000 0.491 242 H N -0.983 118.057 119.070 -0.050 0.000 2.974 242 H HA 0.501 5.060 4.556 0.004 0.000 0.366 242 H C -1.616 173.458 175.328 -0.424 0.000 1.155 242 H CA -0.028 55.850 56.048 -0.283 0.000 1.186 242 H CB 2.116 31.527 29.762 -0.584 0.000 1.799 242 H HN 0.567 nan 8.280 nan 0.000 0.541 243 T N 4.596 118.544 114.554 -1.010 0.000 2.824 243 T HA 0.358 4.710 4.350 0.004 0.000 0.282 243 T C -1.126 172.932 174.700 -1.069 0.000 0.993 243 T CA -0.433 61.168 62.100 -0.831 0.000 0.967 243 T CB 0.347 68.910 68.868 -0.508 0.000 0.960 243 T HN 0.386 nan 8.240 nan 0.000 0.441 244 Y N 1.633 121.526 120.300 -0.679 0.000 2.446 244 Y HA 0.447 5.000 4.550 0.005 0.000 0.338 244 Y C 0.823 176.320 175.900 -0.672 0.000 1.055 244 Y CA -1.164 56.552 58.100 -0.641 0.000 1.101 244 Y CB 1.374 39.292 38.460 -0.903 0.000 1.221 244 Y HN 0.554 nan 8.280 nan 0.000 0.460 245 H N 3.224 122.373 119.070 0.131 0.000 2.481 245 H HA 0.334 4.892 4.556 0.004 0.000 0.333 245 H C -1.292 174.181 175.328 0.241 0.000 1.066 245 H CA -0.795 55.335 56.048 0.137 0.000 1.209 245 H CB 2.312 32.130 29.762 0.094 0.000 1.445 245 H HN 0.420 nan 8.280 nan 0.000 0.488 246 L N 3.166 124.607 121.223 0.363 0.000 2.317 246 L HA 0.420 4.763 4.340 0.004 0.000 0.281 246 L C -0.621 176.400 176.870 0.250 0.000 1.024 246 L CA -0.161 54.891 54.840 0.353 0.000 0.810 246 L CB 1.411 43.689 42.059 0.365 0.000 1.240 246 L HN 0.520 nan 8.230 nan 0.000 0.427 247 D N 3.127 123.644 120.400 0.195 0.000 2.896 247 D HA 0.498 5.140 4.640 0.004 0.000 0.241 247 D C -1.448 174.912 176.300 0.100 0.000 1.188 247 D CA -0.037 54.043 54.000 0.133 0.000 0.879 247 D CB 2.685 43.554 40.800 0.114 0.000 1.553 247 D HN 0.332 nan 8.370 nan 0.000 0.515 248 V N 2.392 122.354 119.914 0.080 0.000 2.495 248 V HA 0.528 4.651 4.120 0.004 0.000 0.298 248 V C -0.042 176.081 176.094 0.049 0.000 1.031 248 V CA -0.756 61.578 62.300 0.058 0.000 0.871 248 V CB 2.008 33.864 31.823 0.054 0.000 0.988 248 V HN 0.316 nan 8.190 nan 0.000 0.432 249 V N 3.928 123.867 119.914 0.041 0.000 2.487 249 V HA 0.390 4.513 4.120 0.004 0.000 0.298 249 V C -0.077 176.039 176.094 0.036 0.000 1.028 249 V CA -0.736 61.587 62.300 0.039 0.000 0.860 249 V CB 1.841 33.685 31.823 0.035 0.000 0.991 249 V HN 0.913 nan 8.190 nan 0.000 0.427 250 E N 4.793 125.017 120.200 0.041 0.000 2.259 250 E HA 0.420 4.773 4.350 0.004 0.000 0.281 250 E C -0.594 176.036 176.600 0.050 0.000 1.037 250 E CA -0.643 55.783 56.400 0.043 0.000 0.854 250 E CB 1.098 30.825 29.700 0.045 0.000 1.051 250 E HN 0.380 nan 8.360 nan 0.000 0.409 251 R N 1.199 121.725 120.500 0.044 0.000 2.668 251 R HA 0.429 4.772 4.340 0.004 0.000 0.279 251 R C -0.451 175.881 176.300 0.054 0.000 0.976 251 R CA -0.791 55.335 56.100 0.042 0.000 0.978 251 R CB 1.775 32.090 30.300 0.025 0.000 1.133 251 R HN 0.403 nan 8.270 nan 0.000 0.484 252 S N 1.201 116.931 115.700 0.051 0.000 2.605 252 S HA 0.379 4.852 4.470 0.004 0.000 0.308 252 S C -0.432 174.191 174.600 0.039 0.000 1.113 252 S CA -0.919 57.320 58.200 0.065 0.000 1.049 252 S CB 0.561 63.814 63.200 0.088 0.000 1.001 252 S HN 0.526 nan 8.310 nan 0.000 0.480 253 R N 3.483 124.016 120.500 0.056 0.000 4.048 253 R HA 0.309 4.652 4.340 0.004 0.000 0.290 253 R C -0.440 175.888 176.300 0.047 0.000 1.519 253 R CA -0.485 55.633 56.100 0.030 0.000 1.446 253 R CB -0.257 30.053 30.300 0.015 0.000 1.455 253 R HN 0.632 nan 8.270 nan 0.000 0.706 254 H N 0.789 119.833 119.070 -0.042 0.000 2.679 254 H HA 0.316 4.872 4.556 -0.001 0.000 0.367 254 H C -0.001 175.288 175.328 -0.066 0.000 1.162 254 H CA -0.930 55.094 56.048 -0.040 0.000 1.181 254 H CB 1.352 31.102 29.762 -0.020 0.000 1.693 254 H HN 0.259 nan 8.280 nan 0.000 0.538 255 R N 2.716 123.050 120.500 -0.276 0.000 2.726 255 R HA 0.292 4.634 4.340 0.004 0.000 0.272 255 R C -2.504 173.833 176.300 0.060 0.000 1.097 255 R CA -1.635 54.407 56.100 -0.097 0.000 1.198 255 R CB -0.458 29.760 30.300 -0.136 0.000 1.114 255 R HN 0.343 nan 8.270 nan 0.000 0.550 256 P HA -0.029 nan 4.420 nan 0.000 0.264 256 P C -0.622 176.683 177.300 0.009 0.000 1.183 256 P CA 0.321 63.398 63.100 -0.038 0.000 0.763 256 P CB 0.402 32.060 31.700 -0.069 0.000 0.807 257 I N 3.584 124.157 120.570 0.005 0.000 2.406 257 I HA 0.316 4.489 4.170 0.004 0.000 0.290 257 I C -0.956 175.148 176.117 -0.021 0.000 0.999 257 I CA -0.933 60.383 61.300 0.026 0.000 1.124 257 I CB 0.682 38.731 38.000 0.083 0.000 1.289 257 I HN 0.104 nan 8.210 nan 0.000 0.441 258 L N 6.135 127.275 121.223 -0.139 0.000 2.375 258 L HA 0.428 4.770 4.340 0.004 0.000 0.268 258 L C 0.032 176.888 176.870 -0.023 0.000 1.058 258 L CA -0.770 53.936 54.840 -0.224 0.000 0.803 258 L CB 1.463 43.085 42.059 -0.729 0.000 1.212 258 L HN 0.632 nan 8.230 nan 0.000 0.451 259 Q N 1.329 121.154 119.800 0.042 0.000 2.304 259 Q HA 0.363 4.706 4.340 0.004 0.000 0.260 259 Q C -0.280 175.862 176.000 0.237 0.000 0.965 259 Q CA -0.572 55.301 55.803 0.118 0.000 0.898 259 Q CB 1.461 30.248 28.738 0.083 0.000 1.196 259 Q HN 0.714 nan 8.270 nan 0.000 0.402 260 A N 2.975 125.905 122.820 0.183 0.000 2.531 260 A HA 0.406 4.729 4.320 0.004 0.000 0.236 260 A C 1.171 178.805 177.584 0.084 0.000 1.062 260 A CA 0.720 52.823 52.037 0.109 0.000 0.760 260 A CB -0.393 18.632 19.000 0.041 0.000 0.995 260 A HN 1.303 nan 8.150 nan 0.000 0.501 261 G N 0.599 109.423 108.800 0.041 0.000 2.241 261 G HA2 -0.193 3.770 3.960 0.004 0.000 0.244 261 G HA3 -0.193 3.770 3.960 0.004 0.000 0.244 261 G C 0.024 175.001 174.900 0.129 0.000 0.998 261 G CA 0.376 45.517 45.100 0.069 0.000 0.621 261 G HN 0.914 nan 8.290 nan 0.000 0.519 262 L N 2.519 123.859 121.223 0.195 0.000 2.346 262 L HA 0.519 4.862 4.340 0.004 0.000 0.276 262 L C -1.900 175.144 176.870 0.289 0.000 1.006 262 L CA -2.398 52.578 54.840 0.226 0.000 0.817 262 L CB 2.361 44.529 42.059 0.182 0.000 1.272 262 L HN -0.052 nan 8.230 nan 0.000 0.421 263 P HA 0.190 nan 4.420 nan 0.000 0.274 263 P C -1.034 176.446 177.300 0.300 0.000 1.237 263 P CA -0.386 62.925 63.100 0.351 0.000 0.793 263 P CB 1.366 33.363 31.700 0.494 0.000 0.977 264 A N 2.238 125.246 122.820 0.312 0.000 2.295 264 A HA 0.371 4.693 4.320 0.004 0.000 0.318 264 A C 0.391 178.178 177.584 0.338 0.000 1.134 264 A CA -0.718 51.467 52.037 0.246 0.000 0.827 264 A CB -0.018 19.075 19.000 0.155 0.000 1.136 264 A HN 0.522 nan 8.150 nan 0.000 0.493 265 N N 0.045 118.914 118.700 0.282 0.000 2.381 265 N HA 0.431 5.174 4.740 0.004 0.000 0.241 265 N C -0.147 175.506 175.510 0.239 0.000 1.279 265 N CA 0.931 54.181 53.050 0.334 0.000 0.896 265 N CB 1.005 39.654 38.487 0.269 0.000 1.118 265 N HN 0.880 nan 8.380 nan 0.000 0.438 266 A N -0.098 122.865 122.820 0.239 0.000 2.539 266 A HA 0.630 4.953 4.320 0.004 0.000 0.296 266 A C -0.779 176.858 177.584 0.088 0.000 1.073 266 A CA -0.586 51.483 52.037 0.053 0.000 0.700 266 A CB 1.673 20.540 19.000 -0.221 0.000 1.296 266 A HN 0.473 nan 8.150 nan 0.000 0.405 267 S N -0.353 115.367 115.700 0.034 0.000 2.549 267 S HA 0.892 5.365 4.470 0.004 0.000 0.280 267 S C -0.734 173.874 174.600 0.013 0.000 1.109 267 S CA 0.211 58.442 58.200 0.053 0.000 0.905 267 S CB 1.900 65.136 63.200 0.060 0.000 1.081 267 S HN 1.731 nan 8.310 nan 0.000 0.477 268 T N 1.158 115.727 114.554 0.025 0.000 2.786 268 T HA 0.618 4.970 4.350 0.004 0.000 0.316 268 T C -1.039 173.665 174.700 0.006 0.000 1.503 268 T CA 0.105 62.203 62.100 -0.002 0.000 1.019 268 T CB 0.658 69.506 68.868 -0.034 0.000 1.415 268 T HN 1.196 nan 8.240 nan 0.000 0.496 269 V N 3.371 123.277 119.914 -0.014 0.000 2.644 269 V HA 0.755 4.877 4.120 0.004 0.000 0.295 269 V C 1.133 177.175 176.094 -0.087 0.000 1.053 269 V CA -0.400 61.886 62.300 -0.023 0.000 0.987 269 V CB 0.802 32.617 31.823 -0.013 0.000 1.006 269 V HN 1.176 nan 8.190 nan 0.000 0.472 270 V N 3.134 122.942 119.914 -0.178 0.000 2.872 270 V HA 0.433 4.555 4.120 0.004 0.000 0.302 270 V C 1.438 177.432 176.094 -0.167 0.000 1.166 270 V CA 0.690 62.814 62.300 -0.293 0.000 1.298 270 V CB -0.171 31.347 31.823 -0.509 0.000 0.894 270 V HN 2.890 nan 8.190 nan 0.000 0.509 271 G N 2.050 110.761 108.800 -0.147 0.000 2.225 271 G HA2 -0.095 3.868 3.960 0.004 0.000 0.254 271 G HA3 -0.095 3.868 3.960 0.004 0.000 0.254 271 G C 0.761 175.617 174.900 -0.073 0.000 0.988 271 G CA 0.172 45.215 45.100 -0.095 0.000 0.625 271 G HN 1.928 nan 8.290 nan 0.000 0.527 272 G N -0.648 108.107 108.800 -0.075 0.000 2.588 272 G HA2 0.504 4.467 3.960 0.004 0.000 0.278 272 G HA3 0.504 4.467 3.960 0.004 0.000 0.278 272 G C -0.797 174.065 174.900 -0.063 0.000 1.307 272 G CA 0.301 45.364 45.100 -0.062 0.000 1.016 272 G HN 0.211 nan 8.290 nan 0.000 0.503 273 D N -1.715 118.646 120.400 -0.064 0.000 2.433 273 D HA 0.643 5.285 4.640 0.004 0.000 0.236 273 D C -0.730 175.512 176.300 -0.096 0.000 1.026 273 D CA -0.183 53.776 54.000 -0.069 0.000 0.884 273 D CB 2.340 43.105 40.800 -0.058 0.000 1.384 273 D HN 0.251 nan 8.370 nan 0.000 0.477 274 V N 0.532 120.368 119.914 -0.131 0.000 3.204 274 V HA 0.506 4.628 4.120 0.004 0.000 0.298 274 V C -1.676 174.220 176.094 -0.330 0.000 1.328 274 V CA -0.639 61.513 62.300 -0.246 0.000 1.035 274 V CB 2.350 33.969 31.823 -0.340 0.000 1.095 274 V HN 0.715 nan 8.190 nan 0.000 0.442 275 E N 3.105 123.024 120.200 -0.469 0.000 2.359 275 E HA 0.717 5.069 4.350 0.004 0.000 0.266 275 E C -2.040 174.076 176.600 -0.807 0.000 0.920 275 E CA -0.736 55.335 56.400 -0.548 0.000 0.788 275 E CB 2.648 32.127 29.700 -0.369 0.000 1.279 275 E HN 0.349 nan 8.360 nan 0.000 0.438 276 F N 0.551 120.238 119.950 -0.438 0.000 2.539 276 F HA 0.389 4.919 4.527 0.005 0.000 0.318 276 F C -0.756 174.926 175.800 -0.198 0.000 1.135 276 F CA -0.802 57.013 58.000 -0.309 0.000 0.915 276 F CB 2.271 40.992 39.000 -0.466 0.000 1.176 276 F HN 0.269 nan 8.300 nan 0.000 0.440 277 V N 2.287 122.355 119.914 0.256 0.000 2.667 277 V HA 0.576 4.698 4.120 0.004 0.000 0.308 277 V C -0.783 175.550 176.094 0.398 0.000 1.048 277 V CA -0.851 61.611 62.300 0.271 0.000 0.928 277 V CB 2.010 33.904 31.823 0.117 0.000 1.004 277 V HN 0.912 nan 8.190 nan 0.000 0.444 278 C N 5.338 124.840 119.300 0.335 0.000 2.446 278 C HA 0.630 5.092 4.460 0.004 0.000 0.329 278 C C -0.799 174.229 174.990 0.062 0.000 1.166 278 C CA -0.849 58.252 59.018 0.138 0.000 1.341 278 C CB 0.915 28.591 27.740 -0.106 0.000 1.970 278 C HN 0.846 nan 8.230 nan 0.000 0.452 279 K N 4.871 125.294 120.400 0.037 0.000 2.265 279 K HA 0.669 4.991 4.320 0.004 0.000 0.267 279 K C -0.793 175.806 176.600 -0.001 0.000 0.994 279 K CA -0.320 55.985 56.287 0.030 0.000 0.860 279 K CB 1.843 34.372 32.500 0.049 0.000 1.099 279 K HN 0.581 nan 8.250 nan 0.000 0.448 280 V N 3.558 123.474 119.914 0.004 0.000 2.628 280 V HA 0.344 4.467 4.120 0.004 0.000 0.306 280 V C -1.082 175.064 176.094 0.087 0.000 1.045 280 V CA -1.023 61.276 62.300 -0.001 0.000 0.905 280 V CB 1.682 33.469 31.823 -0.058 0.000 0.997 280 V HN 0.619 nan 8.190 nan 0.000 0.436 281 Y N 3.070 123.346 120.300 -0.040 0.000 2.350 281 Y HA 0.767 5.319 4.550 0.002 0.000 0.338 281 Y C -0.227 175.665 175.900 -0.013 0.000 0.961 281 Y CA -0.722 57.363 58.100 -0.024 0.000 1.100 281 Y CB 1.837 40.281 38.460 -0.026 0.000 1.179 281 Y HN 0.656 nan 8.280 nan 0.000 0.454 282 S N 4.861 120.124 115.700 -0.729 0.000 2.560 282 S HA 0.191 4.664 4.470 0.004 0.000 0.283 282 S C -0.485 173.848 174.600 -0.445 0.000 1.141 282 S CA -0.604 57.228 58.200 -0.614 0.000 0.902 282 S CB 1.025 64.070 63.200 -0.259 0.000 1.104 282 S HN 0.885 nan 8.310 nan 0.000 0.454 283 D N 3.317 123.495 120.400 -0.369 0.000 2.154 283 D HA 0.222 4.864 4.640 0.004 0.000 0.211 283 D C 0.986 177.228 176.300 -0.097 0.000 0.977 283 D CA 1.156 55.060 54.000 -0.160 0.000 0.869 283 D CB -0.275 40.468 40.800 -0.094 0.000 1.022 283 D HN 0.817 nan 8.370 nan 0.000 0.461 284 A N 1.886 124.652 122.820 -0.089 0.000 2.546 284 A HA 0.034 4.356 4.320 0.004 0.000 0.243 284 A C 0.319 177.869 177.584 -0.057 0.000 1.063 284 A CA -0.081 51.922 52.037 -0.057 0.000 0.757 284 A CB 0.067 19.036 19.000 -0.051 0.000 0.991 284 A HN 0.262 nan 8.150 nan 0.000 0.503 285 Q N 2.333 122.113 119.800 -0.032 0.000 2.262 285 Q HA 0.093 4.436 4.340 0.004 0.000 0.298 285 Q C -2.012 173.979 176.000 -0.014 0.000 1.083 285 Q CA -0.409 55.382 55.803 -0.020 0.000 0.962 285 Q CB 0.197 28.934 28.738 -0.001 0.000 1.104 285 Q HN 0.586 nan 8.270 nan 0.000 0.376 286 P HA 0.185 nan 4.420 nan 0.000 0.287 286 P C -0.937 176.378 177.300 0.025 0.000 1.270 286 P CA -0.390 62.700 63.100 -0.017 0.000 0.844 286 P CB 1.358 33.023 31.700 -0.059 0.000 1.068 287 H N 3.024 122.063 119.070 -0.053 0.000 2.551 287 H HA 0.439 4.997 4.556 0.004 0.000 0.321 287 H C -0.859 174.429 175.328 -0.067 0.000 1.028 287 H CA -0.676 55.344 56.048 -0.047 0.000 1.215 287 H CB 0.613 30.351 29.762 -0.040 0.000 1.414 287 H HN 0.302 nan 8.280 nan 0.000 0.480 288 I N 5.324 125.545 120.570 -0.582 0.000 2.412 288 I HA 0.220 4.393 4.170 0.004 0.000 0.296 288 I C -0.403 175.398 176.117 -0.526 0.000 0.987 288 I CA -0.543 60.475 61.300 -0.469 0.000 1.180 288 I CB 1.823 39.639 38.000 -0.307 0.000 1.340 288 I HN 0.601 nan 8.210 nan 0.000 0.455 289 Q N 4.203 123.756 119.800 -0.411 0.000 2.418 289 Q HA 0.475 4.818 4.340 0.004 0.000 0.282 289 Q C -2.188 173.641 176.000 -0.284 0.000 1.044 289 Q CA -1.036 54.623 55.803 -0.239 0.000 0.813 289 Q CB 1.860 30.534 28.738 -0.107 0.000 1.428 289 Q HN 0.498 nan 8.270 nan 0.000 0.402 290 W N 1.691 122.968 121.300 -0.038 0.000 2.520 290 W HA 0.698 5.362 4.660 0.007 0.000 0.323 290 W C -0.567 175.938 176.519 -0.024 0.000 1.062 290 W CA -0.425 56.912 57.345 -0.013 0.000 1.215 290 W CB 1.415 30.890 29.460 0.025 0.000 1.340 290 W HN 0.459 nan 8.180 nan 0.000 0.516 291 I N 2.904 123.580 120.570 0.178 0.000 2.647 291 I HA 0.344 4.517 4.170 0.004 0.000 0.295 291 I C -0.514 175.586 176.117 -0.027 0.000 1.078 291 I CA -1.431 59.882 61.300 0.022 0.000 1.048 291 I CB 2.240 40.170 38.000 -0.117 0.000 1.239 291 I HN 0.132 nan 8.210 nan 0.000 0.421 292 K N 4.329 124.651 120.400 -0.130 0.000 2.221 292 K HA 0.413 4.735 4.320 0.004 0.000 0.258 292 K C -0.895 175.588 176.600 -0.196 0.000 0.944 292 K CA -0.408 55.702 56.287 -0.296 0.000 0.823 292 K CB 0.881 33.161 32.500 -0.366 0.000 1.113 292 K HN 0.479 nan 8.250 nan 0.000 0.431 293 H N 3.226 122.083 119.070 -0.356 0.000 2.668 293 H HA 0.277 4.835 4.556 0.004 0.000 0.303 293 H C -0.062 175.152 175.328 -0.192 0.000 1.074 293 H CA -0.694 55.195 56.048 -0.265 0.000 1.406 293 H CB 0.779 30.355 29.762 -0.309 0.000 1.442 293 H HN 0.425 nan 8.280 nan 0.000 0.482 294 V N -0.669 119.228 119.914 -0.028 0.000 3.103 294 V HA 0.724 4.847 4.120 0.004 0.000 0.318 294 V C 0.063 176.179 176.094 0.037 0.000 1.114 294 V CA -1.228 61.066 62.300 -0.009 0.000 1.020 294 V CB 1.489 33.293 31.823 -0.031 0.000 1.085 294 V HN 0.826 nan 8.190 nan 0.000 0.446 295 E N -0.068 120.135 120.200 0.005 0.000 2.113 295 E HA 0.662 5.014 4.350 0.004 0.000 0.273 295 E C 0.115 176.634 176.600 -0.136 0.000 0.924 295 E CA -0.464 55.935 56.400 -0.002 0.000 0.764 295 E CB 1.323 31.034 29.700 0.017 0.000 1.104 295 E HN 1.465 nan 8.360 nan 0.000 0.406 296 K N 2.435 122.626 120.400 -0.349 0.000 2.981 296 K HA 0.496 4.819 4.320 0.004 0.000 0.213 296 K C 0.298 176.661 176.600 -0.396 0.000 1.154 296 K CA 0.155 56.086 56.287 -0.594 0.000 1.111 296 K CB -0.392 31.266 32.500 -1.404 0.000 0.975 296 K HN 0.607 nan 8.250 nan 0.000 0.462 297 N N -2.133 116.468 118.700 -0.165 0.000 2.899 297 N HA -0.127 4.616 4.740 0.004 0.000 0.292 297 N C 1.280 176.792 175.510 0.002 0.000 1.181 297 N CA 0.591 53.605 53.050 -0.060 0.000 0.741 297 N CB -0.736 37.733 38.487 -0.030 0.000 1.730 297 N HN 0.282 nan 8.380 nan 0.000 0.278 298 G N 0.524 109.347 108.800 0.039 0.000 2.396 298 G HA2 -0.035 3.928 3.960 0.004 0.000 0.214 298 G HA3 -0.035 3.928 3.960 0.004 0.000 0.214 298 G C 0.528 175.491 174.900 0.106 0.000 1.166 298 G CA 1.308 46.444 45.100 0.061 0.000 0.793 298 G HN 0.504 nan 8.290 nan 0.000 0.533 299 S N 0.332 116.121 115.700 0.149 0.000 2.629 299 S HA 0.102 4.575 4.470 0.004 0.000 0.302 299 S C 1.412 176.190 174.600 0.297 0.000 1.244 299 S CA 0.095 58.435 58.200 0.233 0.000 1.098 299 S CB 0.551 63.939 63.200 0.313 0.000 0.858 299 S HN 0.409 nan 8.310 nan 0.000 0.502 300 K N 3.918 124.455 120.400 0.228 0.000 2.054 300 K HA 0.059 4.382 4.320 0.004 0.000 0.207 300 K C -0.226 176.393 176.600 0.032 0.000 1.031 300 K CA 0.765 57.136 56.287 0.141 0.000 0.952 300 K CB -0.101 32.445 32.500 0.077 0.000 0.775 300 K HN 0.649 nan 8.250 nan 0.000 0.447 301 Y N 1.697 122.019 120.300 0.037 0.000 2.480 301 Y HA 0.134 4.686 4.550 0.004 0.000 0.341 301 Y C 1.136 176.934 175.900 -0.170 0.000 1.031 301 Y CA -0.435 57.625 58.100 -0.067 0.000 1.295 301 Y CB 0.207 38.653 38.460 -0.023 0.000 1.162 301 Y HN 0.172 nan 8.280 nan 0.000 0.523 302 G N 4.506 113.100 108.800 -0.344 0.000 2.794 302 G HA2 -0.004 3.959 3.960 0.004 0.000 0.249 302 G HA3 -0.004 3.959 3.960 0.004 0.000 0.249 302 G C -1.496 173.291 174.900 -0.188 0.000 1.236 302 G CA -0.939 43.821 45.100 -0.568 0.000 0.880 302 G HN 0.468 nan 8.290 nan 0.000 0.586 303 P HA -0.134 nan 4.420 nan 0.000 0.215 303 P C 1.356 178.640 177.300 -0.028 0.000 1.157 303 P CA 1.835 64.926 63.100 -0.016 0.000 0.874 303 P CB 0.069 31.784 31.700 0.025 0.000 0.790 304 D N -2.092 118.276 120.400 -0.054 0.000 2.097 304 D HA -0.025 4.618 4.640 0.004 0.000 0.197 304 D C 1.733 178.012 176.300 -0.036 0.000 0.984 304 D CA 2.031 56.006 54.000 -0.041 0.000 0.826 304 D CB -1.043 39.727 40.800 -0.050 0.000 0.973 304 D HN 0.323 nan 8.370 nan 0.000 0.460 305 G N -1.223 107.548 108.800 -0.048 0.000 3.465 305 G HA2 -0.050 3.912 3.960 0.004 0.000 0.219 305 G HA3 -0.050 3.912 3.960 0.004 0.000 0.219 305 G C -0.310 174.584 174.900 -0.010 0.000 0.984 305 G CA -0.203 44.888 45.100 -0.015 0.000 0.864 305 G HN 0.156 nan 8.290 nan 0.000 0.485 306 L N 3.738 124.914 121.223 -0.078 0.000 2.500 306 L HA 0.302 4.645 4.340 0.004 0.000 0.272 306 L C -1.783 174.933 176.870 -0.257 0.000 1.149 306 L CA -1.235 53.529 54.840 -0.127 0.000 0.897 306 L CB -0.034 41.943 42.059 -0.137 0.000 1.178 306 L HN 0.129 nan 8.230 nan 0.000 0.473 307 P HA -0.032 nan 4.420 nan 0.000 0.267 307 P C -0.772 176.317 177.300 -0.352 0.000 1.209 307 P CA -0.215 62.683 63.100 -0.336 0.000 0.763 307 P CB 0.094 31.558 31.700 -0.394 0.000 0.816 308 Y N 3.207 123.421 120.300 -0.143 0.000 2.770 308 Y HA 0.022 4.576 4.550 0.006 0.000 0.342 308 Y C 1.192 176.975 175.900 -0.195 0.000 1.221 308 Y CA 0.245 58.265 58.100 -0.132 0.000 1.560 308 Y CB -0.442 37.967 38.460 -0.086 0.000 1.213 308 Y HN 0.170 nan 8.280 nan 0.000 0.525 309 L N 4.153 125.326 121.223 -0.084 0.000 2.313 309 L HA 0.631 4.973 4.340 0.004 0.000 0.268 309 L C -0.382 176.430 176.870 -0.096 0.000 1.010 309 L CA -1.276 53.454 54.840 -0.184 0.000 0.814 309 L CB 2.164 44.055 42.059 -0.280 0.000 1.304 309 L HN 0.433 nan 8.230 nan 0.000 0.441 310 K N 0.868 121.204 120.400 -0.108 0.000 2.565 310 K HA 0.441 4.763 4.320 0.004 0.000 0.249 310 K C -1.634 174.944 176.600 -0.037 0.000 0.958 310 K CA -0.572 55.682 56.287 -0.055 0.000 0.806 310 K CB 2.092 34.566 32.500 -0.043 0.000 1.194 310 K HN 0.335 nan 8.250 nan 0.000 0.434 311 V N 6.806 126.714 119.914 -0.011 0.000 2.439 311 V HA 0.079 4.202 4.120 0.004 0.000 0.271 311 V C 1.168 177.297 176.094 0.058 0.000 1.040 311 V CA -0.052 62.264 62.300 0.025 0.000 1.002 311 V CB 0.727 32.567 31.823 0.029 0.000 1.000 311 V HN 0.813 nan 8.190 nan 0.000 0.477 312 L N 3.370 124.655 121.223 0.103 0.000 2.354 312 L HA 0.333 4.676 4.340 0.004 0.000 0.212 312 L C 0.954 177.900 176.870 0.127 0.000 1.091 312 L CA 0.693 55.602 54.840 0.116 0.000 0.828 312 L CB 0.045 42.197 42.059 0.155 0.000 0.973 312 L HN 0.556 nan 8.230 nan 0.000 0.461 313 K N 0.066 120.570 120.400 0.174 0.000 2.557 313 K HA 0.671 4.994 4.320 0.004 0.000 0.257 313 K C -1.979 174.723 176.600 0.169 0.000 0.933 313 K CA -0.423 55.972 56.287 0.179 0.000 0.820 313 K CB 2.401 35.042 32.500 0.236 0.000 1.330 313 K HN -0.094 nan 8.250 nan 0.000 0.432 314 A N 2.138 125.031 122.820 0.121 0.000 2.427 314 A HA 0.763 5.085 4.320 0.004 0.000 0.298 314 A C -0.901 176.733 177.584 0.084 0.000 1.036 314 A CA -0.475 51.612 52.037 0.084 0.000 0.701 314 A CB 1.469 20.557 19.000 0.147 0.000 1.250 314 A HN 0.801 nan 8.150 nan 0.000 0.412 315 A N 1.071 123.873 122.820 -0.030 0.000 2.507 315 A HA 0.691 5.014 4.320 0.004 0.000 0.235 315 A C 0.893 178.578 177.584 0.168 0.000 1.070 315 A CA 0.906 52.958 52.037 0.024 0.000 0.768 315 A CB 0.103 19.045 19.000 -0.098 0.000 1.011 315 A HN 2.700 nan 8.150 nan 0.000 0.502 316 G N -1.513 107.357 108.800 0.116 0.000 2.315 316 G HA2 0.483 4.445 3.960 0.004 0.000 0.294 316 G HA3 0.483 4.445 3.960 0.004 0.000 0.294 316 G C 0.492 175.432 174.900 0.067 0.000 1.300 316 G CA 0.450 45.612 45.100 0.104 0.000 0.843 316 G HN 1.848 nan 8.290 nan 0.000 0.527 317 V N -1.475 118.469 119.914 0.050 0.000 2.380 317 V HA -0.172 3.951 4.120 0.004 0.000 0.251 317 V C 1.802 177.919 176.094 0.037 0.000 1.063 317 V CA 2.749 65.072 62.300 0.037 0.000 1.055 317 V CB -0.923 30.916 31.823 0.027 0.000 0.657 317 V HN 0.616 nan 8.190 nan 0.000 0.455 318 N N -0.225 118.500 118.700 0.041 0.000 2.405 318 N HA 0.050 4.792 4.740 0.004 0.000 0.175 318 N C 0.274 175.813 175.510 0.047 0.000 1.051 318 N CA 0.913 53.986 53.050 0.039 0.000 0.899 318 N CB 0.238 38.747 38.487 0.037 0.000 1.000 318 N HN 0.494 nan 8.380 nan 0.000 0.451 319 T N 1.034 115.622 114.554 0.057 0.000 3.390 319 T HA 0.192 4.545 4.350 0.004 0.000 0.351 319 T C -0.217 174.520 174.700 0.062 0.000 1.759 319 T CA -0.438 61.701 62.100 0.064 0.000 1.561 319 T CB 0.571 69.484 68.868 0.076 0.000 1.011 319 T HN -0.037 nan 8.240 nan 0.000 0.689 320 T N 2.452 117.038 114.554 0.054 0.000 2.906 320 T HA -0.053 4.300 4.350 0.004 0.000 0.329 320 T C 1.232 175.962 174.700 0.051 0.000 1.091 320 T CA -0.070 62.060 62.100 0.049 0.000 1.127 320 T CB 0.451 69.345 68.868 0.044 0.000 1.035 320 T HN 0.384 nan 8.240 nan 0.000 0.547 321 D N 2.047 122.472 120.400 0.042 0.000 2.263 321 D HA -0.077 4.566 4.640 0.004 0.000 0.208 321 D C 2.384 178.714 176.300 0.050 0.000 0.971 321 D CA 1.364 55.387 54.000 0.037 0.000 0.867 321 D CB -0.319 40.495 40.800 0.024 0.000 0.929 321 D HN 0.700 nan 8.370 nan 0.000 0.492 322 K N 1.641 122.070 120.400 0.049 0.000 2.107 322 K HA -0.199 4.123 4.320 0.004 0.000 0.211 322 K C 1.701 178.341 176.600 0.067 0.000 1.049 322 K CA 1.934 58.252 56.287 0.053 0.000 0.927 322 K CB -0.692 31.836 32.500 0.047 0.000 0.714 322 K HN 0.413 nan 8.250 nan 0.000 0.452 323 E N -0.805 119.442 120.200 0.078 0.000 2.693 323 E HA 0.107 4.459 4.350 0.004 0.000 0.214 323 E C 1.058 177.730 176.600 0.119 0.000 0.990 323 E CA -0.228 56.231 56.400 0.099 0.000 1.047 323 E CB 0.303 30.066 29.700 0.105 0.000 1.039 323 E HN 0.327 nan 8.360 nan 0.000 0.475 324 I N 1.348 121.991 120.570 0.123 0.000 2.876 324 I HA 0.014 4.187 4.170 0.004 0.000 0.264 324 I C 1.459 177.763 176.117 0.313 0.000 1.204 324 I CA 0.722 62.133 61.300 0.185 0.000 1.485 324 I CB -0.158 37.905 38.000 0.104 0.000 1.103 324 I HN 0.140 nan 8.210 nan 0.000 0.446 325 E N -0.239 120.087 120.200 0.210 0.000 2.409 325 E HA -0.067 4.285 4.350 0.004 0.000 0.198 325 E C 0.525 177.318 176.600 0.322 0.000 1.024 325 E CA 0.188 56.739 56.400 0.252 0.000 0.861 325 E CB 0.414 30.191 29.700 0.129 0.000 0.788 325 E HN 0.113 nan 8.360 nan 0.000 0.521 326 V N 1.490 121.478 119.914 0.123 0.000 2.487 326 V HA 0.335 4.457 4.120 0.004 0.000 0.298 326 V C -1.428 174.344 176.094 -0.537 0.000 1.028 326 V CA -0.899 61.275 62.300 -0.210 0.000 0.860 326 V CB 1.598 33.201 31.823 -0.367 0.000 0.991 326 V HN -0.001 nan 8.190 nan 0.000 0.427 327 L N 8.152 128.845 121.223 -0.883 0.000 2.305 327 L HA 0.639 4.981 4.340 0.004 0.000 0.284 327 L C -1.360 175.080 176.870 -0.717 0.000 1.013 327 L CA -0.012 54.252 54.840 -0.960 0.000 0.819 327 L CB 1.350 42.439 42.059 -1.617 0.000 1.227 327 L HN 0.645 nan 8.230 nan 0.000 0.417 328 Y N 5.575 125.714 120.300 -0.268 0.000 2.341 328 Y HA 0.607 5.160 4.550 0.005 0.000 0.337 328 Y C -0.103 175.697 175.900 -0.167 0.000 1.014 328 Y CA -0.606 57.370 58.100 -0.206 0.000 1.111 328 Y CB 1.457 39.832 38.460 -0.142 0.000 1.194 328 Y HN 0.384 nan 8.280 nan 0.000 0.462 329 I N 4.675 125.231 120.570 -0.022 0.000 2.420 329 I HA 0.435 4.608 4.170 0.004 0.000 0.282 329 I C -0.546 175.555 176.117 -0.026 0.000 1.019 329 I CA -0.635 60.649 61.300 -0.026 0.000 1.130 329 I CB 1.231 39.194 38.000 -0.062 0.000 1.262 329 I HN 0.537 nan 8.210 nan 0.000 0.454 330 R N 3.667 124.160 120.500 -0.012 0.000 2.598 330 R HA 0.447 4.790 4.340 0.004 0.000 0.279 330 R C -0.031 176.252 176.300 -0.029 0.000 0.984 330 R CA -0.754 55.328 56.100 -0.030 0.000 0.999 330 R CB 0.678 30.955 30.300 -0.039 0.000 1.114 330 R HN 0.563 nan 8.270 nan 0.000 0.493 331 N N -0.700 117.976 118.700 -0.041 0.000 2.705 331 N HA -0.182 4.561 4.740 0.004 0.000 0.255 331 N C -0.314 175.168 175.510 -0.047 0.000 1.008 331 N CA 0.663 53.685 53.050 -0.046 0.000 0.742 331 N CB -1.412 37.053 38.487 -0.037 0.000 0.906 331 N HN 0.389 nan 8.380 nan 0.000 0.541 332 V N -1.667 118.217 119.914 -0.051 0.000 2.720 332 V HA 0.305 4.428 4.120 0.004 0.000 0.307 332 V C 1.195 177.232 176.094 -0.094 0.000 1.071 332 V CA 0.430 62.704 62.300 -0.042 0.000 1.199 332 V CB 0.876 32.679 31.823 -0.034 0.000 0.900 332 V HN 0.386 nan 8.190 nan 0.000 0.494 333 T N 1.431 115.947 114.554 -0.063 0.000 2.938 333 T HA 0.572 4.925 4.350 0.004 0.000 0.285 333 T C 0.436 175.094 174.700 -0.070 0.000 1.028 333 T CA -0.439 61.592 62.100 -0.115 0.000 1.005 333 T CB 1.295 70.153 68.868 -0.017 0.000 1.157 333 T HN 0.421 nan 8.240 nan 0.000 0.550 334 F N 0.413 120.396 119.950 0.055 0.000 2.365 334 F HA 0.117 4.647 4.527 0.004 0.000 0.300 334 F C 3.028 178.872 175.800 0.072 0.000 1.090 334 F CA 1.009 59.047 58.000 0.063 0.000 1.408 334 F CB -0.408 38.621 39.000 0.049 0.000 1.060 334 F HN 0.870 nan 8.300 nan 0.000 0.534 335 E N -0.024 120.308 120.200 0.220 0.000 2.208 335 E HA -0.174 4.179 4.350 0.004 0.000 0.193 335 E C 1.478 178.165 176.600 0.145 0.000 0.988 335 E CA 1.510 58.002 56.400 0.152 0.000 0.828 335 E CB -0.649 29.113 29.700 0.104 0.000 0.763 335 E HN 0.355 nan 8.360 nan 0.000 0.478 336 D N 0.007 120.506 120.400 0.166 0.000 2.317 336 D HA 0.157 4.800 4.640 0.004 0.000 0.211 336 D C 1.045 177.530 176.300 0.308 0.000 0.966 336 D CA 0.798 54.934 54.000 0.226 0.000 0.876 336 D CB -0.138 40.784 40.800 0.205 0.000 0.927 336 D HN 0.525 nan 8.370 nan 0.000 0.519 337 A N 0.389 123.372 122.820 0.271 0.000 2.483 337 A HA 0.492 4.814 4.320 0.004 0.000 0.238 337 A C 1.033 178.773 177.584 0.260 0.000 1.070 337 A CA 0.856 53.079 52.037 0.309 0.000 0.770 337 A CB 0.305 19.480 19.000 0.293 0.000 1.008 337 A HN 0.310 nan 8.150 nan 0.000 0.497 338 G N 0.135 109.129 108.800 0.324 0.000 2.325 338 G HA2 0.277 4.239 3.960 0.004 0.000 0.285 338 G HA3 0.277 4.239 3.960 0.004 0.000 0.285 338 G C -0.830 173.964 174.900 -0.176 0.000 1.303 338 G CA -0.209 44.987 45.100 0.161 0.000 0.970 338 G HN 1.002 nan 8.290 nan 0.000 0.490 339 E N -0.336 119.470 120.200 -0.657 0.000 2.200 339 E HA 0.592 4.945 4.350 0.004 0.000 0.283 339 E C -1.193 174.975 176.600 -0.721 0.000 1.015 339 E CA -0.553 55.157 56.400 -1.150 0.000 0.819 339 E CB 0.620 29.288 29.700 -1.720 0.000 1.081 339 E HN 0.388 nan 8.360 nan 0.000 0.397 340 Y N 2.031 121.997 120.300 -0.556 0.000 2.377 340 Y HA 0.348 4.900 4.550 0.004 0.000 0.339 340 Y C -0.021 175.746 175.900 -0.222 0.000 1.011 340 Y CA -0.574 57.310 58.100 -0.360 0.000 1.093 340 Y CB 2.424 40.472 38.460 -0.686 0.000 1.201 340 Y HN 0.348 nan 8.280 nan 0.000 0.455 341 T N 2.188 116.802 114.554 0.099 0.000 2.861 341 T HA 0.265 4.618 4.350 0.004 0.000 0.287 341 T C -1.282 173.392 174.700 -0.044 0.000 1.003 341 T CA -0.588 61.548 62.100 0.061 0.000 0.977 341 T CB 1.067 69.965 68.868 0.051 0.000 0.996 341 T HN 0.758 nan 8.240 nan 0.000 0.448 342 C N 5.296 124.452 119.300 -0.239 0.000 2.255 342 C HA 0.788 5.250 4.460 0.004 0.000 0.326 342 C C -0.299 174.497 174.990 -0.322 0.000 1.258 342 C CA -0.755 57.848 59.018 -0.692 0.000 1.676 342 C CB -1.628 25.540 27.740 -0.955 0.000 2.314 342 C HN 0.845 nan 8.230 nan 0.000 0.509 343 L N 6.831 127.869 121.223 -0.308 0.000 2.305 343 L HA 0.774 5.117 4.340 0.004 0.000 0.284 343 L C 0.005 176.770 176.870 -0.175 0.000 1.013 343 L CA 0.150 54.905 54.840 -0.141 0.000 0.819 343 L CB 1.335 43.318 42.059 -0.128 0.000 1.227 343 L HN 0.851 nan 8.230 nan 0.000 0.417 344 A N 3.651 126.402 122.820 -0.114 0.000 2.318 344 A HA 0.892 5.215 4.320 0.004 0.000 0.317 344 A C -0.219 177.340 177.584 -0.042 0.000 1.159 344 A CA 0.031 51.999 52.037 -0.115 0.000 0.799 344 A CB 1.127 20.042 19.000 -0.141 0.000 1.194 344 A HN 0.858 nan 8.150 nan 0.000 0.479 345 G N 1.577 110.370 108.800 -0.011 0.000 2.571 345 G HA2 0.600 4.562 3.960 0.004 0.000 0.304 345 G HA3 0.600 4.562 3.960 0.004 0.000 0.304 345 G C -0.985 173.923 174.900 0.013 0.000 1.314 345 G CA -0.675 44.432 45.100 0.011 0.000 0.975 345 G HN 1.056 nan 8.290 nan 0.000 0.485 346 N N -1.870 116.823 118.700 -0.010 0.000 3.102 346 N HA 0.384 5.127 4.740 0.004 0.000 0.299 346 N C 1.230 176.724 175.510 -0.026 0.000 1.482 346 N CA -0.082 52.957 53.050 -0.018 0.000 0.785 346 N CB 0.892 39.355 38.487 -0.040 0.000 1.680 346 N HN 0.432 nan 8.380 nan 0.000 0.594 347 S N -0.757 114.925 115.700 -0.030 0.000 2.440 347 S HA -0.111 4.361 4.470 0.004 0.000 0.238 347 S C 1.425 176.002 174.600 -0.039 0.000 1.010 347 S CA 0.891 59.071 58.200 -0.032 0.000 0.972 347 S CB -0.797 62.385 63.200 -0.030 0.000 0.774 347 S HN 0.515 nan 8.310 nan 0.000 0.501 348 I N 1.374 121.914 120.570 -0.049 0.000 2.400 348 I HA 0.343 4.515 4.170 0.004 0.000 0.248 348 I C 1.560 177.634 176.117 -0.071 0.000 1.109 348 I CA 1.043 62.304 61.300 -0.065 0.000 1.425 348 I CB -0.389 37.558 38.000 -0.088 0.000 1.094 348 I HN 0.561 nan 8.210 nan 0.000 0.425 349 G N -0.323 108.439 108.800 -0.064 0.000 2.490 349 G HA2 0.587 4.549 3.960 0.004 0.000 0.308 349 G HA3 0.587 4.549 3.960 0.004 0.000 0.308 349 G C -1.645 173.240 174.900 -0.026 0.000 1.286 349 G CA -0.628 44.441 45.100 -0.052 0.000 0.825 349 G HN -0.091 nan 8.290 nan 0.000 0.479 350 I N 0.762 121.331 120.570 -0.002 0.000 2.509 350 I HA 0.579 4.751 4.170 0.004 0.000 0.293 350 I C -0.402 175.753 176.117 0.063 0.000 1.020 350 I CA -0.651 60.671 61.300 0.037 0.000 1.088 350 I CB 2.282 40.323 38.000 0.069 0.000 1.267 350 I HN 0.360 nan 8.210 nan 0.000 0.430 351 S N 5.408 121.143 115.700 0.059 0.000 2.570 351 S HA 0.835 5.308 4.470 0.004 0.000 0.286 351 S C -0.978 173.681 174.600 0.099 0.000 1.099 351 S CA -0.632 57.578 58.200 0.017 0.000 0.913 351 S CB 2.179 65.345 63.200 -0.057 0.000 1.085 351 S HN 0.523 nan 8.310 nan 0.000 0.480 352 F N -0.823 119.099 119.950 -0.047 0.000 2.665 352 F HA 0.640 5.171 4.527 0.007 0.000 0.308 352 F C -1.178 174.692 175.800 0.116 0.000 1.112 352 F CA -0.818 57.149 58.000 -0.055 0.000 0.972 352 F CB 0.957 39.934 39.000 -0.038 0.000 1.295 352 F HN 0.627 nan 8.300 nan 0.000 0.440 353 H N 0.743 119.884 119.070 0.119 0.000 2.637 353 H HA 0.738 5.295 4.556 0.003 0.000 0.363 353 H C -1.098 174.299 175.328 0.115 0.000 1.131 353 H CA -1.278 54.806 56.048 0.060 0.000 1.183 353 H CB 2.421 32.190 29.762 0.010 0.000 1.637 353 H HN 0.783 nan 8.280 nan 0.000 0.531 354 S N 0.978 116.804 115.700 0.209 0.000 2.566 354 S HA 0.794 5.267 4.470 0.004 0.000 0.298 354 S C -0.846 173.770 174.600 0.026 0.000 1.083 354 S CA -0.731 57.505 58.200 0.060 0.000 0.978 354 S CB 2.072 65.242 63.200 -0.050 0.000 1.073 354 S HN 0.748 nan 8.310 nan 0.000 0.491 355 A N 1.340 124.117 122.820 -0.072 0.000 2.556 355 A HA 0.784 5.106 4.320 0.004 0.000 0.294 355 A C -1.997 175.567 177.584 -0.033 0.000 1.091 355 A CA -0.656 51.412 52.037 0.052 0.000 0.704 355 A CB 1.173 20.262 19.000 0.148 0.000 1.300 355 A HN 0.744 nan 8.150 nan 0.000 0.406 356 W N 1.042 122.433 121.300 0.152 0.000 2.573 356 W HA 0.552 5.214 4.660 0.003 0.000 0.326 356 W C -1.335 175.368 176.519 0.306 0.000 1.049 356 W CA -0.560 56.895 57.345 0.184 0.000 1.220 356 W CB 1.957 31.486 29.460 0.116 0.000 1.373 356 W HN 0.601 nan 8.180 nan 0.000 0.507 357 L N 3.903 125.485 121.223 0.597 0.000 2.287 357 L HA 0.467 4.810 4.340 0.004 0.000 0.287 357 L C -0.115 176.999 176.870 0.407 0.000 1.022 357 L CA 0.277 55.427 54.840 0.516 0.000 0.814 357 L CB 1.352 43.751 42.059 0.566 0.000 1.217 357 L HN 0.159 nan 8.230 nan 0.000 0.420 358 T N 4.786 119.512 114.554 0.288 0.000 2.767 358 T HA 0.595 4.948 4.350 0.004 0.000 0.284 358 T C -0.572 174.242 174.700 0.189 0.000 0.973 358 T CA -0.376 61.858 62.100 0.222 0.000 0.996 358 T CB 1.281 70.243 68.868 0.156 0.000 0.927 358 T HN 0.358 nan 8.240 nan 0.000 0.456 359 V N 5.341 125.393 119.914 0.229 0.000 2.409 359 V HA 0.495 4.617 4.120 0.004 0.000 0.291 359 V C -0.206 176.082 176.094 0.324 0.000 1.020 359 V CA -0.866 61.570 62.300 0.227 0.000 0.848 359 V CB 1.145 33.123 31.823 0.258 0.000 0.990 359 V HN 0.721 nan 8.190 nan 0.000 0.430 360 L N 5.996 127.349 121.223 0.217 0.000 2.334 360 L HA 0.592 4.935 4.340 0.004 0.000 0.272 360 L C -2.338 174.681 176.870 0.249 0.000 1.020 360 L CA -1.972 53.011 54.840 0.238 0.000 0.812 360 L CB 1.895 44.028 42.059 0.124 0.000 1.264 360 L HN 0.382 nan 8.230 nan 0.000 0.439 361 P HA 0.072 nan 4.420 nan 0.000 0.272 361 P C -0.577 176.795 177.300 0.120 0.000 1.248 361 P CA -0.075 63.199 63.100 0.289 0.000 0.799 361 P CB 0.538 32.379 31.700 0.234 0.000 0.997 362 A N 0.859 123.732 122.820 0.089 0.000 3.033 362 A HA 0.481 4.804 4.320 0.004 0.000 0.223 362 A C -1.118 176.490 177.584 0.040 0.000 1.797 362 A CA -0.324 51.738 52.037 0.041 0.000 0.856 362 A CB -1.929 17.086 19.000 0.025 0.000 1.798 362 A HN 0.523 nan 8.150 nan 0.000 0.629 363 P HA 0.259 nan 4.420 nan 0.000 0.213 363 P C 0.508 177.824 177.300 0.027 0.000 1.149 363 P CA 1.217 64.331 63.100 0.023 0.000 0.829 363 P CB -0.576 31.134 31.700 0.016 0.000 0.548 364 G N 0.000 108.814 108.800 0.023 0.000 5.446 364 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 364 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 364 G CA 0.000 45.114 45.100 0.023 0.000 0.502 364 G HN 0.000 nan 8.290 nan 0.000 0.925