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 3kip_1_S DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.888 176.870 0.030 0.000 1.165 0 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 0 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 1 V N 5.533 125.489 119.914 0.070 0.000 2.673 1 V HA 0.021 4.141 4.120 0.000 0.000 0.303 1 V C 1.019 177.151 176.094 0.063 0.000 1.046 1 V CA 0.803 63.169 62.300 0.110 0.000 1.126 1 V CB 1.419 33.365 31.823 0.206 0.000 0.934 1 V HN 0.821 nan 8.190 nan 0.000 0.487 2 K N 2.274 122.714 120.400 0.067 0.000 2.485 2 K HA 0.261 4.581 4.320 0.000 0.000 0.200 2 K C 0.412 177.040 176.600 0.047 0.000 1.352 2 K CA -0.135 56.178 56.287 0.043 0.000 0.953 2 K CB 0.411 32.930 32.500 0.032 0.000 1.387 2 K HN 0.432 nan 8.250 nan 0.000 0.512 3 K N 1.334 121.771 120.400 0.062 0.000 2.227 3 K HA 0.372 4.692 4.320 0.000 0.000 0.280 3 K C -1.405 175.248 176.600 0.089 0.000 1.041 3 K CA -0.324 56.000 56.287 0.061 0.000 0.905 3 K CB 1.459 33.992 32.500 0.054 0.000 1.068 3 K HN -0.197 nan 8.250 nan 0.000 0.470 4 V N 5.102 125.066 119.914 0.083 0.000 2.656 4 V HA 0.434 4.554 4.120 0.000 0.000 0.307 4 V C -1.241 174.912 176.094 0.099 0.000 1.051 4 V CA -1.066 61.304 62.300 0.117 0.000 0.893 4 V CB 1.724 33.599 31.823 0.087 0.000 0.999 4 V HN 0.598 nan 8.190 nan 0.000 0.426 5 L N 5.201 126.495 121.223 0.119 0.000 2.313 5 L HA 0.697 5.037 4.340 0.000 0.000 0.283 5 L C -0.898 176.039 176.870 0.111 0.000 1.013 5 L CA -0.304 54.592 54.840 0.094 0.000 0.816 5 L CB 1.469 43.568 42.059 0.068 0.000 1.236 5 L HN 0.634 nan 8.230 nan 0.000 0.419 6 L N 6.530 127.807 121.223 0.090 0.000 2.289 6 L HA 0.614 4.954 4.340 0.000 0.000 0.285 6 L C -0.951 175.977 176.870 0.097 0.000 1.049 6 L CA 0.204 55.092 54.840 0.081 0.000 0.804 6 L CB 0.839 42.906 42.059 0.014 0.000 1.195 6 L HN 0.567 nan 8.230 nan 0.000 0.428 7 I N 4.810 125.447 120.570 0.112 0.000 2.499 7 I HA 0.373 4.543 4.170 0.000 0.000 0.288 7 I C -0.877 175.305 176.117 0.110 0.000 1.048 7 I CA -0.596 60.793 61.300 0.147 0.000 1.062 7 I CB 1.864 39.955 38.000 0.152 0.000 1.238 7 I HN 0.631 nan 8.210 nan 0.000 0.426 8 N N 3.167 121.907 118.700 0.068 0.000 2.321 8 N HA 0.595 5.335 4.740 0.000 0.000 0.299 8 N C 0.133 175.672 175.510 0.049 0.000 1.048 8 N CA -0.381 52.703 53.050 0.057 0.000 0.836 8 N CB 2.167 40.661 38.487 0.013 0.000 1.269 8 N HN 0.700 nan 8.380 nan 0.000 0.486 9 G N 0.940 109.777 108.800 0.062 0.000 2.531 9 G HA2 0.365 4.325 3.960 0.000 0.000 0.253 9 G HA3 0.365 4.325 3.960 0.000 0.000 0.253 9 G C -2.424 172.449 174.900 -0.046 0.000 1.439 9 G CA -1.018 44.113 45.100 0.051 0.000 1.056 9 G HN 0.340 nan 8.290 nan 0.000 0.555 10 P HA -0.025 nan 4.420 nan 0.000 0.265 10 P C -0.150 177.080 177.300 -0.117 0.000 1.187 10 P CA 0.481 63.465 63.100 -0.195 0.000 0.766 10 P CB 0.577 32.005 31.700 -0.454 0.000 0.820 11 N N -0.151 118.504 118.700 -0.075 0.000 2.951 11 N HA -0.192 4.548 4.740 0.000 0.000 0.213 11 N C 1.193 176.689 175.510 -0.023 0.000 0.877 11 N CA 1.202 54.226 53.050 -0.043 0.000 1.042 11 N CB -1.803 36.660 38.487 -0.039 0.000 1.005 11 N HN 0.357 nan 8.380 nan 0.000 0.604 12 L N 2.194 123.405 121.223 -0.021 0.000 2.131 12 L HA -0.129 4.211 4.340 0.000 0.000 0.210 12 L C 2.196 179.058 176.870 -0.013 0.000 1.092 12 L CA 1.780 56.621 54.840 0.001 0.000 0.759 12 L CB -0.444 41.626 42.059 0.017 0.000 0.903 12 L HN 0.383 nan 8.230 nan 0.000 0.435 13 N N 0.586 119.266 118.700 -0.034 0.000 2.430 13 N HA -0.222 4.518 4.740 0.000 0.000 0.186 13 N C 1.532 177.027 175.510 -0.026 0.000 1.032 13 N CA 1.348 54.375 53.050 -0.039 0.000 0.893 13 N CB -0.496 37.962 38.487 -0.049 0.000 0.957 13 N HN 0.415 nan 8.380 nan 0.000 0.442 14 L N 0.967 122.179 121.223 -0.019 0.000 2.599 14 L HA 0.195 4.535 4.340 0.000 0.000 0.230 14 L C 0.917 177.780 176.870 -0.011 0.000 1.141 14 L CA -0.213 54.618 54.840 -0.016 0.000 0.877 14 L CB -0.210 41.841 42.059 -0.014 0.000 1.009 14 L HN 0.197 nan 8.230 nan 0.000 0.447 15 L N -1.404 119.819 121.223 -0.001 0.000 2.417 15 L HA 0.573 4.913 4.340 0.000 0.000 0.268 15 L C 0.158 177.026 176.870 -0.005 0.000 1.158 15 L CA -0.148 54.695 54.840 0.006 0.000 0.819 15 L CB 0.410 42.489 42.059 0.033 0.000 1.112 15 L HN -0.052 nan 8.230 nan 0.000 0.458 16 G N 0.985 109.779 108.800 -0.011 0.000 2.533 16 G HA2 0.506 4.466 3.960 0.000 0.000 0.310 16 G HA3 0.506 4.466 3.960 0.000 0.000 0.310 16 G C 0.275 175.144 174.900 -0.052 0.000 1.266 16 G CA -0.221 44.866 45.100 -0.022 0.000 0.967 16 G HN 0.822 nan 8.290 nan 0.000 0.493 17 T N 0.491 115.010 114.554 -0.058 0.000 3.043 17 T HA 0.306 4.656 4.350 0.000 0.000 0.272 17 T C 0.973 175.621 174.700 -0.088 0.000 0.990 17 T CA -0.223 61.838 62.100 -0.065 0.000 0.897 17 T CB 0.767 69.609 68.868 -0.043 0.000 1.111 17 T HN 0.397 nan 8.240 nan 0.000 0.529 24 G N 0.696 109.621 108.800 0.208 0.000 2.502 24 G HA2 0.308 4.268 3.960 0.000 0.000 0.305 24 G HA3 0.308 4.268 3.960 0.000 0.000 0.305 24 G C 0.881 175.807 174.900 0.044 0.000 1.190 24 G CA 0.090 45.277 45.100 0.145 0.000 0.933 24 G HN 0.383 nan 8.290 nan 0.000 0.503 25 T N -1.982 112.588 114.554 0.027 0.000 3.320 25 T HA -0.033 4.317 4.350 0.000 0.000 0.262 25 T C 0.856 175.563 174.700 0.012 0.000 1.187 25 T CA 0.713 62.814 62.100 0.001 0.000 1.038 25 T CB -0.852 68.016 68.868 0.001 0.000 0.939 25 T HN 0.277 nan 8.240 nan 0.000 0.550 26 T N 3.497 118.071 114.554 0.032 0.000 2.751 26 T HA 0.382 4.732 4.350 0.000 0.000 0.290 26 T C 0.648 175.364 174.700 0.026 0.000 0.919 26 T CA -0.308 61.815 62.100 0.037 0.000 1.136 26 T CB 0.681 69.587 68.868 0.063 0.000 0.875 26 T HN 0.642 nan 8.240 nan 0.000 0.532 27 S N 3.301 119.007 115.700 0.011 0.000 2.645 27 S HA 0.312 4.782 4.470 0.000 0.000 0.266 27 S C 1.278 175.871 174.600 -0.011 0.000 1.258 27 S CA -0.929 57.270 58.200 -0.003 0.000 0.990 27 S CB 0.604 63.797 63.200 -0.012 0.000 0.967 27 S HN 0.521 nan 8.310 nan 0.000 0.556 28 L N 1.474 122.682 121.223 -0.026 0.000 2.156 28 L HA 0.106 4.446 4.340 0.000 0.000 0.208 28 L C 2.514 179.343 176.870 -0.070 0.000 1.095 28 L CA 2.263 57.071 54.840 -0.053 0.000 0.770 28 L CB -1.157 40.868 42.059 -0.057 0.000 0.914 28 L HN 0.938 nan 8.230 nan 0.000 0.439 29 S N -0.752 114.918 115.700 -0.050 0.000 2.399 29 S HA -0.191 4.279 4.470 0.000 0.000 0.231 29 S C 1.676 176.250 174.600 -0.043 0.000 1.022 29 S CA 1.367 59.538 58.200 -0.048 0.000 0.983 29 S CB -0.597 62.581 63.200 -0.036 0.000 0.803 29 S HN 0.593 nan 8.310 nan 0.000 0.480 30 D N 1.458 121.839 120.400 -0.031 0.000 2.117 30 D HA -0.039 4.601 4.640 0.000 0.000 0.197 30 D C 1.880 178.160 176.300 -0.033 0.000 0.987 30 D CA 1.300 55.289 54.000 -0.019 0.000 0.829 30 D CB -0.381 40.420 40.800 0.001 0.000 0.961 30 D HN 0.482 nan 8.370 nan 0.000 0.460 31 I N 0.964 121.494 120.570 -0.066 0.000 2.202 31 I HA -0.203 3.967 4.170 0.000 0.000 0.242 31 I C 2.310 178.332 176.117 -0.158 0.000 1.091 31 I CA 0.949 62.173 61.300 -0.126 0.000 1.368 31 I CB -0.132 37.721 38.000 -0.245 0.000 1.058 31 I HN -0.008 nan 8.210 nan 0.000 0.410 32 E N 0.379 120.490 120.200 -0.149 0.000 2.023 32 E HA -0.275 4.075 4.350 0.000 0.000 0.196 32 E C 2.254 178.814 176.600 -0.066 0.000 1.003 32 E CA 1.207 57.539 56.400 -0.114 0.000 0.809 32 E CB -0.124 29.522 29.700 -0.089 0.000 0.755 32 E HN 0.415 nan 8.360 nan 0.000 0.449 33 Q N 0.096 119.868 119.800 -0.046 0.000 2.061 33 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 33 Q C 2.240 178.231 176.000 -0.015 0.000 0.984 33 Q CA 1.502 57.291 55.803 -0.024 0.000 0.846 33 Q CB -0.612 28.117 28.738 -0.017 0.000 0.902 33 Q HN 0.282 nan 8.270 nan 0.000 0.421 34 A N 1.124 123.936 122.820 -0.014 0.000 1.892 34 A HA -0.216 4.104 4.320 0.000 0.000 0.218 34 A C 2.337 179.924 177.584 0.005 0.000 1.188 34 A CA 2.541 54.581 52.037 0.005 0.000 0.631 34 A CB -0.858 18.154 19.000 0.020 0.000 0.822 34 A HN 0.409 nan 8.150 nan 0.000 0.447 35 A N -0.509 122.302 122.820 -0.014 0.000 1.898 35 A HA -0.047 4.273 4.320 0.000 0.000 0.216 35 A C 2.111 179.693 177.584 -0.003 0.000 1.181 35 A CA 1.499 53.530 52.037 -0.010 0.000 0.620 35 A CB -0.605 18.376 19.000 -0.033 0.000 0.819 35 A HN 0.489 nan 8.150 nan 0.000 0.442 36 I N -0.123 120.442 120.570 -0.008 0.000 2.264 36 I HA -0.239 3.931 4.170 0.000 0.000 0.248 36 I C 2.351 178.470 176.117 0.004 0.000 1.111 36 I CA 1.382 62.682 61.300 -0.001 0.000 1.382 36 I CB -0.166 37.832 38.000 -0.003 0.000 1.060 36 I HN 0.303 nan 8.210 nan 0.000 0.418 37 E N 0.036 120.239 120.200 0.005 0.000 2.158 37 E HA -0.215 4.135 4.350 0.000 0.000 0.191 37 E C 2.026 178.633 176.600 0.011 0.000 0.982 37 E CA 0.620 57.025 56.400 0.008 0.000 0.823 37 E CB -0.208 29.498 29.700 0.010 0.000 0.766 37 E HN 0.572 nan 8.360 nan 0.000 0.468 38 Q N 0.599 120.407 119.800 0.013 0.000 2.077 38 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 38 Q C 2.092 178.098 176.000 0.009 0.000 0.989 38 Q CA 1.875 57.687 55.803 0.015 0.000 0.853 38 Q CB -0.080 28.668 28.738 0.016 0.000 0.907 38 Q HN 0.233 nan 8.270 nan 0.000 0.418 39 A N 0.890 123.714 122.820 0.007 0.000 1.877 39 A HA -0.198 4.122 4.320 0.000 0.000 0.216 39 A C 1.963 179.550 177.584 0.006 0.000 1.186 39 A CA 1.568 53.607 52.037 0.005 0.000 0.620 39 A CB -0.414 18.590 19.000 0.007 0.000 0.822 39 A HN 0.266 nan 8.150 nan 0.000 0.443 40 K N -0.619 119.786 120.400 0.007 0.000 2.032 40 K HA -0.124 4.196 4.320 0.000 0.000 0.209 40 K C 1.803 178.407 176.600 0.007 0.000 1.048 40 K CA 1.529 57.820 56.287 0.007 0.000 0.927 40 K CB -0.465 32.039 32.500 0.007 0.000 0.712 40 K HN 0.425 nan 8.250 nan 0.000 0.441 41 L N 1.322 122.550 121.223 0.008 0.000 2.265 41 L HA -0.184 4.156 4.340 0.000 0.000 0.215 41 L C 2.164 179.039 176.870 0.007 0.000 1.117 41 L CA 1.083 55.928 54.840 0.009 0.000 0.782 41 L CB -0.226 41.840 42.059 0.012 0.000 0.914 41 L HN 0.021 nan 8.230 nan 0.000 0.441 42 K N -0.365 120.038 120.400 0.005 0.000 2.103 42 K HA -0.188 4.132 4.320 0.000 0.000 0.207 42 K C 1.388 177.989 176.600 0.002 0.000 1.048 42 K CA 1.439 57.727 56.287 0.002 0.000 0.930 42 K CB -0.461 32.038 32.500 -0.001 0.000 0.716 42 K HN 0.363 nan 8.250 nan 0.000 0.444 43 N N -0.764 117.938 118.700 0.003 0.000 2.973 43 N HA -0.178 4.562 4.740 0.000 0.000 0.179 43 N C -0.235 175.277 175.510 0.003 0.000 1.359 43 N CA 0.972 54.023 53.050 0.003 0.000 1.332 43 N CB -1.509 36.979 38.487 0.003 0.000 0.985 43 N HN 0.341 nan 8.380 nan 0.000 0.570 44 N N 1.714 120.415 118.700 0.002 0.000 2.623 44 N HA 0.028 4.768 4.740 0.000 0.000 0.263 44 N C -1.172 174.340 175.510 0.004 0.000 1.218 44 N CA 1.020 54.072 53.050 0.002 0.000 0.949 44 N CB -0.681 37.806 38.487 0.000 0.000 1.270 44 N HN 0.395 nan 8.380 nan 0.000 0.507 45 D N 0.032 120.435 120.400 0.005 0.000 2.971 45 D HA -0.151 4.489 4.640 0.000 0.000 0.212 45 D C -0.628 175.678 176.300 0.009 0.000 1.243 45 D CA 0.713 54.717 54.000 0.007 0.000 0.781 45 D CB -1.160 39.645 40.800 0.008 0.000 0.894 45 D HN 0.412 nan 8.370 nan 0.000 0.392 46 S N 0.620 116.325 115.700 0.009 0.000 2.690 46 S HA 0.649 5.119 4.470 0.000 0.000 0.285 46 S C 0.293 174.902 174.600 0.014 0.000 1.135 46 S CA -0.809 57.398 58.200 0.012 0.000 1.020 46 S CB 2.695 65.900 63.200 0.007 0.000 1.159 46 S HN 0.515 nan 8.310 nan 0.000 0.534 47 E N -0.303 119.908 120.200 0.018 0.000 2.478 47 E HA 0.366 4.716 4.350 0.000 0.000 0.293 47 E C -2.297 174.318 176.600 0.024 0.000 1.011 47 E CA -0.313 56.099 56.400 0.019 0.000 0.834 47 E CB 1.436 31.148 29.700 0.021 0.000 1.226 47 E HN 0.313 nan 8.360 nan 0.000 0.419 48 V N 5.369 125.295 119.914 0.021 0.000 2.357 48 V HA 0.393 4.513 4.120 0.000 0.000 0.284 48 V C 0.056 176.166 176.094 0.028 0.000 1.018 48 V CA -0.539 61.777 62.300 0.027 0.000 0.841 48 V CB 1.174 33.009 31.823 0.019 0.000 0.991 48 V HN 0.584 nan 8.190 nan 0.000 0.437 49 L N 5.878 127.124 121.223 0.039 0.000 2.399 49 L HA 0.710 5.050 4.340 0.000 0.000 0.266 49 L C -0.210 176.693 176.870 0.055 0.000 1.114 49 L CA -0.677 54.188 54.840 0.043 0.000 0.804 49 L CB 1.743 43.828 42.059 0.044 0.000 1.146 49 L HN 0.559 nan 8.230 nan 0.000 0.451 50 V N -0.340 119.613 119.914 0.065 0.000 2.709 50 V HA 0.635 4.755 4.120 0.000 0.000 0.308 50 V C -1.247 174.941 176.094 0.157 0.000 1.062 50 V CA -0.699 61.645 62.300 0.072 0.000 0.901 50 V CB 1.939 33.766 31.823 0.007 0.000 1.003 50 V HN 0.560 nan 8.190 nan 0.000 0.425 51 F N 2.894 122.833 119.950 -0.018 0.000 2.578 51 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 51 F C -0.668 175.130 175.800 -0.003 0.000 1.094 51 F CA -0.176 57.819 58.000 -0.009 0.000 0.923 51 F CB 2.238 41.236 39.000 -0.003 0.000 1.230 51 F HN 0.810 nan 8.300 nan 0.000 0.450 52 Q N 3.722 123.036 119.800 -0.810 0.000 2.345 52 Q HA 0.585 4.925 4.340 0.000 0.000 0.275 52 Q C -1.902 173.677 176.000 -0.703 0.000 1.063 52 Q CA -0.353 55.130 55.803 -0.533 0.000 0.819 52 Q CB 2.445 31.025 28.738 -0.264 0.000 1.356 52 Q HN 0.794 nan 8.270 nan 0.000 0.418 53 S N 2.152 117.680 115.700 -0.286 0.000 2.547 53 S HA 0.461 4.931 4.470 0.000 0.000 0.270 53 S C -0.431 174.202 174.600 0.053 0.000 1.150 53 S CA -0.437 57.718 58.200 -0.074 0.000 0.850 53 S CB 1.010 64.318 63.200 0.181 0.000 1.118 53 S HN 0.688 nan 8.310 nan 0.000 0.461 54 N N 1.018 119.760 118.700 0.071 0.000 2.325 54 N HA 0.108 4.848 4.740 0.000 0.000 0.182 54 N C -0.258 175.346 175.510 0.157 0.000 1.088 54 N CA 0.456 53.541 53.050 0.058 0.000 0.879 54 N CB 0.418 38.912 38.487 0.011 0.000 0.983 54 N HN 0.477 nan 8.380 nan 0.000 0.471 55 T N 0.999 115.629 114.554 0.126 0.000 2.733 55 T HA 0.095 4.445 4.350 0.000 0.000 0.294 55 T C 1.257 175.972 174.700 0.026 0.000 0.956 55 T CA -0.367 61.703 62.100 -0.050 0.000 0.987 55 T CB 2.352 70.876 68.868 -0.573 0.000 0.920 55 T HN 0.118 nan 8.240 nan 0.000 0.470 56 E N 3.441 123.586 120.200 -0.092 0.000 2.065 56 E HA -0.203 4.147 4.350 0.000 0.000 0.201 56 E C 2.311 178.804 176.600 -0.178 0.000 1.016 56 E CA 1.664 57.842 56.400 -0.369 0.000 0.818 56 E CB -0.328 28.913 29.700 -0.764 0.000 0.749 56 E HN 0.855 nan 8.360 nan 0.000 0.453 57 G N -0.188 108.495 108.800 -0.196 0.000 2.462 57 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 57 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 57 G C 1.218 176.193 174.900 0.125 0.000 1.121 57 G CA 0.556 45.607 45.100 -0.082 0.000 0.758 57 G HN 0.212 nan 8.290 nan 0.000 0.559 58 F N 0.748 120.689 119.950 -0.015 0.000 2.234 58 F HA 0.234 4.761 4.527 0.000 0.000 0.296 58 F C 2.632 178.443 175.800 0.020 0.000 1.089 58 F CA -0.504 57.519 58.000 0.038 0.000 1.343 58 F CB -0.681 38.413 39.000 0.157 0.000 1.040 58 F HN 0.095 nan 8.300 nan 0.000 0.498 59 I N -0.487 120.252 120.570 0.282 0.000 2.361 59 I HA -0.289 3.881 4.170 0.000 0.000 0.251 59 I C 2.280 178.347 176.117 -0.084 0.000 1.133 59 I CA 1.291 62.682 61.300 0.151 0.000 1.413 59 I CB -0.395 37.717 38.000 0.187 0.000 1.073 59 I HN 0.045 nan 8.210 nan 0.000 0.424 60 I N 0.425 120.919 120.570 -0.127 0.000 2.333 60 I HA -0.228 3.942 4.170 0.000 0.000 0.246 60 I C 2.041 177.821 176.117 -0.561 0.000 1.106 60 I CA 1.122 62.248 61.300 -0.290 0.000 1.411 60 I CB -0.322 37.538 38.000 -0.233 0.000 1.082 60 I HN 0.147 nan 8.210 nan 0.000 0.420 61 D N 0.610 120.778 120.400 -0.386 0.000 2.133 61 D HA -0.241 4.399 4.640 0.000 0.000 0.195 61 D C 2.173 178.259 176.300 -0.356 0.000 0.997 61 D CA 1.238 55.013 54.000 -0.375 0.000 0.840 61 D CB -0.249 40.449 40.800 -0.171 0.000 0.947 61 D HN 0.154 nan 8.370 nan 0.000 0.452 62 R N 0.612 120.875 120.500 -0.394 0.000 2.073 62 R HA -0.034 4.306 4.340 0.000 0.000 0.234 62 R C 2.402 178.530 176.300 -0.287 0.000 1.134 62 R CA 0.832 56.635 56.100 -0.495 0.000 0.952 62 R CB -0.542 29.158 30.300 -1.000 0.000 0.850 62 R HN 0.145 nan 8.270 nan 0.000 0.433 63 I N -0.106 120.327 120.570 -0.229 0.000 2.185 63 I HA -0.385 3.785 4.170 0.000 0.000 0.246 63 I C 2.011 178.149 176.117 0.034 0.000 1.088 63 I CA 2.028 63.270 61.300 -0.097 0.000 1.347 63 I CB -0.501 37.452 38.000 -0.078 0.000 1.041 63 I HN 0.430 nan 8.210 nan 0.000 0.415 64 H N -0.473 118.542 119.070 -0.092 0.000 2.357 64 H HA -0.177 4.379 4.556 -0.000 0.000 0.301 64 H C 2.215 177.502 175.328 -0.069 0.000 1.082 64 H CA 0.931 56.937 56.048 -0.069 0.000 1.342 64 H CB 0.054 29.781 29.762 -0.059 0.000 1.389 64 H HN 0.211 nan 8.280 nan 0.000 0.511 65 E N 1.247 121.462 120.200 0.025 0.000 2.077 65 E HA -0.138 4.212 4.350 0.000 0.000 0.193 65 E C 2.345 178.929 176.600 -0.027 0.000 0.989 65 E CA 1.073 57.456 56.400 -0.029 0.000 0.800 65 E CB -0.256 29.386 29.700 -0.096 0.000 0.746 65 E HN 0.437 nan 8.360 nan 0.000 0.452 66 A N 0.718 123.514 122.820 -0.039 0.000 1.883 66 A HA -0.264 4.056 4.320 0.000 0.000 0.217 66 A C 2.137 179.725 177.584 0.006 0.000 1.186 66 A CA 2.291 54.316 52.037 -0.019 0.000 0.624 66 A CB -0.646 18.339 19.000 -0.025 0.000 0.822 66 A HN 0.197 nan 8.150 nan 0.000 0.444 67 K N 0.024 120.433 120.400 0.015 0.000 2.152 67 K HA -0.133 4.187 4.320 0.000 0.000 0.206 67 K C 2.096 178.702 176.600 0.010 0.000 1.048 67 K CA 1.822 58.118 56.287 0.015 0.000 0.933 67 K CB -0.297 32.208 32.500 0.009 0.000 0.721 67 K HN 0.473 nan 8.250 nan 0.000 0.447 68 R N -0.070 120.434 120.500 0.007 0.000 2.093 68 R HA -0.001 4.339 4.340 0.000 0.000 0.224 68 R C 1.517 177.818 176.300 0.003 0.000 1.101 68 R CA 1.344 57.446 56.100 0.002 0.000 0.979 68 R CB 0.055 30.356 30.300 0.001 0.000 0.877 68 R HN 0.315 nan 8.270 nan 0.000 0.441 69 Q N -0.763 119.039 119.800 0.002 0.000 2.365 69 Q HA 0.116 4.457 4.340 0.000 0.000 0.203 69 Q C 0.314 176.323 176.000 0.014 0.000 0.929 69 Q CA 0.391 56.197 55.803 0.005 0.000 0.948 69 Q CB 0.919 29.658 28.738 0.001 0.000 1.043 69 Q HN 0.591 nan 8.270 nan 0.000 0.505 70 G N 0.944 109.755 108.800 0.018 0.000 2.283 70 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 70 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 70 G C 0.152 175.077 174.900 0.042 0.000 1.029 70 G CA 0.032 45.149 45.100 0.028 0.000 0.840 70 G HN 0.250 nan 8.290 nan 0.000 0.505 71 V N -0.074 119.866 119.914 0.043 0.000 2.557 71 V HA 0.358 4.478 4.120 0.000 0.000 0.301 71 V C 1.782 177.929 176.094 0.087 0.000 1.026 71 V CA 1.482 63.820 62.300 0.064 0.000 1.137 71 V CB 1.248 33.104 31.823 0.055 0.000 0.917 71 V HN 0.661 nan 8.190 nan 0.000 0.484 72 G N 4.001 112.876 108.800 0.126 0.000 3.088 72 G HA2 0.258 4.218 3.960 0.000 0.000 0.217 72 G HA3 0.258 4.218 3.960 0.000 0.000 0.217 72 G C -0.268 174.786 174.900 0.257 0.000 1.159 72 G CA 0.162 45.362 45.100 0.166 0.000 0.760 72 G HN 0.498 nan 8.290 nan 0.000 0.550 73 F N -0.536 119.454 119.950 0.066 0.000 2.704 73 F HA 0.452 4.979 4.527 0.000 0.000 0.312 73 F C -1.532 174.305 175.800 0.061 0.000 1.108 73 F CA -0.934 57.096 58.000 0.050 0.000 1.005 73 F CB 1.519 40.530 39.000 0.018 0.000 1.277 73 F HN -0.150 nan 8.300 nan 0.000 0.445 74 V N 5.264 125.292 119.914 0.189 0.000 2.495 74 V HA 0.581 4.701 4.120 0.000 0.000 0.298 74 V C -0.952 175.355 176.094 0.354 0.000 1.031 74 V CA -0.848 61.584 62.300 0.221 0.000 0.871 74 V CB 1.868 33.730 31.823 0.065 0.000 0.988 74 V HN 0.536 nan 8.190 nan 0.000 0.432 75 V N 6.697 126.794 119.914 0.304 0.000 2.328 75 V HA 0.520 4.640 4.120 0.000 0.000 0.278 75 V C -0.256 175.956 176.094 0.197 0.000 1.021 75 V CA -0.320 62.139 62.300 0.267 0.000 0.838 75 V CB 1.357 33.321 31.823 0.235 0.000 0.999 75 V HN 0.723 nan 8.190 nan 0.000 0.447 76 I N 4.771 125.439 120.570 0.163 0.000 2.499 76 I HA 0.540 4.710 4.170 0.000 0.000 0.288 76 I C -0.738 175.422 176.117 0.072 0.000 1.048 76 I CA -0.520 60.843 61.300 0.104 0.000 1.062 76 I CB 1.906 39.909 38.000 0.005 0.000 1.238 76 I HN 0.572 nan 8.210 nan 0.000 0.426 77 N N 6.245 125.013 118.700 0.113 0.000 2.609 77 N HA 0.365 5.105 4.740 0.000 0.000 0.234 77 N C 0.379 175.917 175.510 0.047 0.000 1.001 77 N CA -0.150 52.922 53.050 0.036 0.000 0.926 77 N CB 1.634 40.207 38.487 0.144 0.000 1.130 77 N HN 0.745 nan 8.380 nan 0.000 0.510 78 A N 2.510 125.339 122.820 0.015 0.000 2.239 78 A HA 0.298 4.618 4.320 0.000 0.000 0.209 78 A C 1.477 179.091 177.584 0.051 0.000 1.171 78 A CA 0.718 52.795 52.037 0.068 0.000 0.768 78 A CB -1.033 18.011 19.000 0.072 0.000 0.790 78 A HN 0.922 nan 8.150 nan 0.000 0.478 79 G N -0.568 108.260 108.800 0.048 0.000 2.634 79 G HA2 -0.175 3.785 3.960 0.000 0.000 0.309 79 G HA3 -0.175 3.785 3.960 0.000 0.000 0.309 79 G C 1.442 176.352 174.900 0.016 0.000 1.265 79 G CA 1.404 46.529 45.100 0.041 0.000 0.998 79 G HN 1.480 nan 8.290 nan 0.000 0.551 80 A N -1.862 120.930 122.820 -0.046 0.000 2.019 80 A HA 0.142 4.462 4.320 0.000 0.000 0.219 80 A C 2.145 179.793 177.584 0.107 0.000 1.164 80 A CA 2.450 54.521 52.037 0.057 0.000 0.644 80 A CB -0.459 18.529 19.000 -0.021 0.000 0.805 80 A HN 0.807 nan 8.150 nan 0.000 0.449 81 Y N 0.778 121.116 120.300 0.062 0.000 2.497 81 Y HA -0.094 4.456 4.550 -0.000 0.000 0.292 81 Y C 2.673 178.591 175.900 0.030 0.000 1.137 81 Y CA 0.805 58.934 58.100 0.049 0.000 1.285 81 Y CB -1.586 36.890 38.460 0.026 0.000 0.991 81 Y HN 0.283 nan 8.280 nan 0.000 0.556 82 T N -0.950 113.639 114.554 0.059 0.000 2.721 82 T HA -0.253 4.097 4.350 0.000 0.000 0.268 82 T C 1.181 175.883 174.700 0.003 0.000 1.038 82 T CA 2.268 64.328 62.100 -0.067 0.000 1.145 82 T CB -0.349 68.308 68.868 -0.352 0.000 0.858 82 T HN 0.596 nan 8.240 nan 0.000 0.459 83 H N -0.505 118.739 119.070 0.291 0.000 2.575 83 H HA 0.203 4.759 4.556 0.000 0.000 0.267 83 H C 2.276 177.826 175.328 0.369 0.000 0.966 83 H CA 1.118 57.329 56.048 0.272 0.000 1.165 83 H CB 0.461 30.391 29.762 0.280 0.000 1.433 83 H HN 0.420 nan 8.280 nan 0.000 0.544 84 T N -3.870 110.958 114.554 0.456 0.000 2.966 84 T HA 0.092 4.442 4.350 0.000 0.000 0.254 84 T C 0.884 175.676 174.700 0.153 0.000 0.961 84 T CA -0.199 62.114 62.100 0.355 0.000 0.915 84 T CB 0.187 69.217 68.868 0.269 0.000 1.186 84 T HN 0.053 nan 8.240 nan 0.000 0.505 85 S N 1.461 117.229 115.700 0.112 0.000 2.415 85 S HA 0.451 4.921 4.470 0.000 0.000 0.313 85 S C 1.029 175.482 174.600 -0.246 0.000 1.067 85 S CA -0.620 57.512 58.200 -0.115 0.000 1.099 85 S CB 0.517 63.627 63.200 -0.150 0.000 0.991 85 S HN 0.233 nan 8.310 nan 0.000 0.491 86 V N 5.425 125.068 119.914 -0.450 0.000 2.871 86 V HA 0.033 4.153 4.120 0.000 0.000 0.256 86 V C 2.492 178.455 176.094 -0.218 0.000 1.082 86 V CA 1.923 63.949 62.300 -0.458 0.000 1.105 86 V CB -0.941 30.571 31.823 -0.519 0.000 0.713 86 V HN 0.880 nan 8.190 nan 0.000 0.473 87 G N 0.290 108.976 108.800 -0.191 0.000 2.418 87 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 87 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 87 G C 1.550 176.385 174.900 -0.109 0.000 1.158 87 G CA 0.885 45.905 45.100 -0.134 0.000 0.771 87 G HN 0.479 nan 8.290 nan 0.000 0.545 88 I N 0.494 120.985 120.570 -0.132 0.000 2.127 88 I HA -0.212 3.958 4.170 0.000 0.000 0.241 88 I C 2.852 178.899 176.117 -0.115 0.000 1.075 88 I CA 1.541 62.770 61.300 -0.119 0.000 1.334 88 I CB -0.288 37.648 38.000 -0.106 0.000 1.040 88 I HN 0.153 nan 8.210 nan 0.000 0.405 89 R N 1.303 121.756 120.500 -0.078 0.000 2.094 89 R HA -0.241 4.099 4.340 0.000 0.000 0.239 89 R C 1.731 178.023 176.300 -0.014 0.000 1.137 89 R CA 2.459 58.543 56.100 -0.026 0.000 0.943 89 R CB -0.526 29.813 30.300 0.064 0.000 0.850 89 R HN 0.303 nan 8.270 nan 0.000 0.433 90 D N 0.380 120.767 120.400 -0.021 0.000 2.263 90 D HA -0.114 4.526 4.640 0.000 0.000 0.208 90 D C 1.681 177.987 176.300 0.010 0.000 0.971 90 D CA 1.346 55.343 54.000 -0.004 0.000 0.867 90 D CB -0.123 40.666 40.800 -0.018 0.000 0.929 90 D HN 0.481 nan 8.370 nan 0.000 0.492 91 A N 0.304 123.131 122.820 0.012 0.000 1.897 91 A HA -0.037 4.283 4.320 0.000 0.000 0.215 91 A C 2.326 179.923 177.584 0.021 0.000 1.181 91 A CA 0.594 52.676 52.037 0.075 0.000 0.620 91 A CB -0.538 18.508 19.000 0.077 0.000 0.821 91 A HN 0.168 nan 8.150 nan 0.000 0.443 92 L N -0.601 120.591 121.223 -0.053 0.000 2.044 92 L HA -0.116 4.224 4.340 0.000 0.000 0.205 92 L C 2.530 179.428 176.870 0.046 0.000 1.075 92 L CA 0.914 55.713 54.840 -0.068 0.000 0.747 92 L CB -0.552 41.308 42.059 -0.331 0.000 0.903 92 L HN 0.338 nan 8.230 nan 0.000 0.435 93 L N -0.345 120.919 121.223 0.069 0.000 2.042 93 L HA -0.188 4.152 4.340 0.000 0.000 0.210 93 L C 2.577 179.468 176.870 0.035 0.000 1.076 93 L CA 1.552 56.437 54.840 0.074 0.000 0.749 93 L CB -1.097 41.003 42.059 0.070 0.000 0.893 93 L HN 0.362 nan 8.230 nan 0.000 0.432 94 G N -1.078 107.730 108.800 0.012 0.000 2.448 94 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 94 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 94 G C 1.583 176.461 174.900 -0.036 0.000 1.135 94 G CA 1.074 46.162 45.100 -0.020 0.000 0.784 94 G HN 0.463 nan 8.290 nan 0.000 0.543 95 T N -2.877 111.666 114.554 -0.018 0.000 3.081 95 T HA 0.467 4.817 4.350 0.000 0.000 0.250 95 T C 1.664 176.369 174.700 0.007 0.000 1.100 95 T CA 1.016 63.106 62.100 -0.016 0.000 1.038 95 T CB 0.101 68.972 68.868 0.005 0.000 0.962 95 T HN 1.314 nan 8.240 nan 0.000 0.516 96 A N 0.682 123.515 122.820 0.022 0.000 2.826 96 A HA -0.143 4.177 4.320 0.000 0.000 0.274 96 A C 0.287 177.893 177.584 0.037 0.000 1.443 96 A CA 0.734 52.792 52.037 0.035 0.000 0.833 96 A CB -2.774 16.243 19.000 0.028 0.000 1.023 96 A HN 0.722 nan 8.150 nan 0.000 0.600 97 I N 1.509 122.101 120.570 0.036 0.000 2.416 97 I HA 0.307 4.477 4.170 0.000 0.000 0.288 97 I C -1.528 174.582 176.117 -0.011 0.000 1.051 97 I CA -1.923 59.384 61.300 0.013 0.000 1.375 97 I CB 0.841 38.847 38.000 0.011 0.000 1.407 97 I HN 0.159 nan 8.210 nan 0.000 0.516 98 P HA 0.323 nan 4.420 nan 0.000 0.276 98 P C -1.052 175.789 177.300 -0.765 0.000 1.244 98 P CA -0.109 62.730 63.100 -0.436 0.000 0.801 98 P CB 0.637 31.998 31.700 -0.564 0.000 1.006 99 F N -0.916 118.592 119.950 -0.738 0.000 2.662 99 F HA 0.740 5.267 4.527 -0.000 0.000 0.312 99 F C -1.432 174.240 175.800 -0.212 0.000 1.113 99 F CA -1.442 56.228 58.000 -0.551 0.000 0.951 99 F CB 0.837 39.691 39.000 -0.244 0.000 1.344 99 F HN 0.047 nan 8.300 nan 0.000 0.462 100 I N 1.165 121.870 120.570 0.226 0.000 2.603 100 I HA 0.363 4.533 4.170 0.000 0.000 0.300 100 I C -0.885 175.357 176.117 0.208 0.000 1.017 100 I CA -0.731 60.650 61.300 0.135 0.000 1.098 100 I CB 2.144 40.240 38.000 0.159 0.000 1.279 100 I HN 0.791 nan 8.210 nan 0.000 0.437 101 E N 5.180 125.436 120.200 0.094 0.000 2.166 101 E HA 0.575 4.925 4.350 0.000 0.000 0.275 101 E C -1.750 174.756 176.600 -0.158 0.000 0.941 101 E CA -0.554 55.855 56.400 0.015 0.000 0.784 101 E CB 1.777 31.499 29.700 0.036 0.000 1.115 101 E HN 0.333 nan 8.360 nan 0.000 0.399 102 V N 5.017 124.767 119.914 -0.274 0.000 2.604 102 V HA 0.331 4.451 4.120 0.000 0.000 0.305 102 V C -0.726 175.018 176.094 -0.582 0.000 1.043 102 V CA -0.805 61.270 62.300 -0.376 0.000 0.888 102 V CB 1.826 33.404 31.823 -0.410 0.000 0.995 102 V HN 0.709 nan 8.190 nan 0.000 0.429 103 H N 4.593 123.574 119.070 -0.148 0.000 2.547 103 H HA 0.470 5.026 4.556 0.000 0.000 0.342 103 H C 0.819 176.056 175.328 -0.152 0.000 1.048 103 H CA -0.528 55.446 56.048 -0.124 0.000 1.204 103 H CB 2.309 32.018 29.762 -0.088 0.000 1.493 103 H HN 0.506 nan 8.280 nan 0.000 0.511 104 I N 1.310 121.869 120.570 -0.019 0.000 2.264 104 I HA -0.193 3.977 4.170 0.000 0.000 0.248 104 I C 1.210 177.337 176.117 0.018 0.000 1.111 104 I CA 1.339 62.626 61.300 -0.022 0.000 1.382 104 I CB 0.034 38.062 38.000 0.048 0.000 1.060 104 I HN 0.505 nan 8.210 nan 0.000 0.418 105 T N -2.218 112.355 114.554 0.032 0.000 2.942 105 T HA 0.276 4.626 4.350 0.000 0.000 0.289 105 T C -0.058 174.626 174.700 -0.028 0.000 1.044 105 T CA -0.883 61.220 62.100 0.006 0.000 1.023 105 T CB 1.712 70.580 68.868 0.000 0.000 1.123 105 T HN -0.050 nan 8.240 nan 0.000 0.512 106 N N 1.561 120.237 118.700 -0.040 0.000 2.466 106 N HA 0.043 4.783 4.740 0.000 0.000 0.263 106 N C 1.247 176.651 175.510 -0.177 0.000 1.178 106 N CA -0.124 52.885 53.050 -0.069 0.000 0.983 106 N CB -0.158 38.317 38.487 -0.020 0.000 1.331 106 N HN 0.523 nan 8.380 nan 0.000 0.500 107 V N 3.678 123.402 119.914 -0.318 0.000 2.363 107 V HA -0.290 3.830 4.120 0.000 0.000 0.254 107 V C 1.710 177.433 176.094 -0.619 0.000 1.074 107 V CA 1.760 63.754 62.300 -0.511 0.000 1.069 107 V CB -0.731 30.641 31.823 -0.752 0.000 0.659 107 V HN 0.754 nan 8.190 nan 0.000 0.455 108 H N -1.090 117.757 119.070 -0.373 0.000 2.545 108 H HA -0.084 4.472 4.556 -0.000 0.000 0.282 108 H C 2.235 177.368 175.328 -0.325 0.000 1.020 108 H CA 1.151 56.860 56.048 -0.564 0.000 1.243 108 H CB 0.039 29.575 29.762 -0.377 0.000 1.377 108 H HN 0.543 nan 8.280 nan 0.000 0.581 109 Q N 0.249 119.976 119.800 -0.122 0.000 2.432 109 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 109 Q C 0.671 176.642 176.000 -0.049 0.000 0.945 109 Q CA 0.294 56.066 55.803 -0.052 0.000 0.924 109 Q CB 0.512 29.220 28.738 -0.050 0.000 1.016 109 Q HN 0.345 nan 8.270 nan 0.000 0.503 110 R N -0.168 120.271 120.500 -0.102 0.000 2.740 110 R HA 0.250 4.590 4.340 0.000 0.000 0.223 110 R C -0.513 175.746 176.300 -0.068 0.000 1.362 110 R CA -0.840 55.194 56.100 -0.110 0.000 1.069 110 R CB 0.454 30.636 30.300 -0.196 0.000 1.739 110 R HN -0.019 nan 8.270 nan 0.000 0.533 111 E N 2.013 122.078 120.200 -0.226 0.000 2.529 111 E HA -0.062 4.288 4.350 0.000 0.000 0.259 111 E C -1.854 174.538 176.600 -0.347 0.000 0.966 111 E CA -0.600 55.627 56.400 -0.288 0.000 0.937 111 E CB -0.008 29.456 29.700 -0.394 0.000 0.923 111 E HN 0.257 nan 8.360 nan 0.000 0.468 112 P HA -0.279 nan 4.420 nan 0.000 0.222 112 P C 1.014 178.132 177.300 -0.303 0.000 1.157 112 P CA 1.495 64.262 63.100 -0.555 0.000 0.905 112 P CB -0.156 31.375 31.700 -0.282 0.000 0.792 113 F N -0.868 118.994 119.950 -0.147 0.000 2.373 113 F HA -0.092 4.435 4.527 0.000 0.000 0.300 113 F C 1.594 177.260 175.800 -0.224 0.000 1.080 113 F CA 0.971 58.889 58.000 -0.138 0.000 1.417 113 F CB -1.047 37.885 39.000 -0.113 0.000 1.070 113 F HN -0.174 nan 8.300 nan 0.000 0.546 114 R N -0.149 119.958 120.500 -0.655 0.000 2.334 114 R HA 0.104 4.444 4.340 0.000 0.000 0.216 114 R C 1.352 177.491 176.300 -0.268 0.000 0.905 114 R CA 0.364 55.940 56.100 -0.875 0.000 1.064 114 R CB -0.616 29.166 30.300 -0.863 0.000 1.046 114 R HN 0.571 nan 8.270 nan 0.000 0.508 115 H N 0.368 119.289 119.070 -0.249 0.000 2.524 115 H HA 0.048 4.604 4.556 0.000 0.000 0.282 115 H C 0.203 175.556 175.328 0.042 0.000 1.016 115 H CA 0.319 56.332 56.048 -0.059 0.000 1.270 115 H CB 0.506 30.289 29.762 0.035 0.000 1.394 115 H HN 0.030 nan 8.280 nan 0.000 0.568 116 Q N 1.311 121.210 119.800 0.164 0.000 2.235 116 Q HA 0.315 4.655 4.340 0.000 0.000 0.250 116 Q C -0.257 175.848 176.000 0.176 0.000 0.909 116 Q CA -0.266 55.600 55.803 0.105 0.000 0.910 116 Q CB 2.436 31.185 28.738 0.018 0.000 1.223 116 Q HN 0.058 nan 8.270 nan 0.000 0.432 117 S N 1.268 117.001 115.700 0.055 0.000 2.571 117 S HA 0.410 4.880 4.470 0.000 0.000 0.284 117 S C -0.726 173.852 174.600 -0.037 0.000 1.128 117 S CA -0.529 57.712 58.200 0.069 0.000 0.970 117 S CB 0.486 63.767 63.200 0.135 0.000 1.039 117 S HN 0.510 nan 8.310 nan 0.000 0.485 118 Y N 4.384 124.758 120.300 0.123 0.000 2.465 118 Y HA 0.298 4.848 4.550 -0.000 0.000 0.311 118 Y C 1.142 177.111 175.900 0.115 0.000 1.204 118 Y CA 0.301 58.463 58.100 0.104 0.000 1.272 118 Y CB -0.157 38.351 38.460 0.079 0.000 1.083 118 Y HN 0.555 nan 8.280 nan 0.000 0.508 119 L N -3.189 118.183 121.223 0.248 0.000 2.624 119 L HA 0.037 4.377 4.340 0.000 0.000 0.222 119 L C 2.147 179.167 176.870 0.249 0.000 1.046 119 L CA 0.265 55.287 54.840 0.304 0.000 0.872 119 L CB -0.468 41.772 42.059 0.301 0.000 1.190 119 L HN -0.114 nan 8.230 nan 0.000 0.487 120 S N 1.343 117.141 115.700 0.164 0.000 2.381 120 S HA -0.264 4.206 4.470 0.000 0.000 0.230 120 S C 1.594 176.225 174.600 0.051 0.000 1.052 120 S CA 2.183 60.441 58.200 0.098 0.000 1.068 120 S CB -0.587 62.672 63.200 0.099 0.000 0.918 120 S HN 0.660 nan 8.310 nan 0.000 0.448 121 D N 0.298 120.738 120.400 0.068 0.000 2.312 121 D HA -0.111 4.529 4.640 0.000 0.000 0.211 121 D C 1.225 177.537 176.300 0.021 0.000 0.964 121 D CA 0.792 54.817 54.000 0.041 0.000 0.877 121 D CB -0.062 40.769 40.800 0.052 0.000 0.924 121 D HN 0.225 nan 8.370 nan 0.000 0.515 122 K N 0.267 120.692 120.400 0.042 0.000 2.358 122 K HA 0.341 4.661 4.320 0.000 0.000 0.197 122 K C 0.597 176.989 176.600 -0.347 0.000 1.025 122 K CA -0.163 56.113 56.287 -0.018 0.000 1.104 122 K CB 1.110 33.709 32.500 0.164 0.000 0.855 122 K HN 0.191 nan 8.250 nan 0.000 0.531 123 A N 0.545 123.108 122.820 -0.429 0.000 2.287 123 A HA 0.295 4.615 4.320 0.000 0.000 0.273 123 A C 1.580 178.863 177.584 -0.501 0.000 1.091 123 A CA -0.416 51.093 52.037 -0.880 0.000 0.817 123 A CB 0.636 19.321 19.000 -0.524 0.000 1.069 123 A HN -0.094 nan 8.150 nan 0.000 0.492 124 V N 0.389 119.995 119.914 -0.513 0.000 2.307 124 V HA 0.158 4.278 4.120 0.000 0.000 0.245 124 V C 1.298 177.270 176.094 -0.203 0.000 1.045 124 V CA 2.247 64.403 62.300 -0.240 0.000 1.024 124 V CB -1.065 30.676 31.823 -0.138 0.000 0.651 124 V HN 1.123 nan 8.190 nan 0.000 0.449 125 A N -1.207 121.473 122.820 -0.233 0.000 2.593 125 A HA 0.748 5.068 4.320 0.000 0.000 0.290 125 A C -1.481 176.026 177.584 -0.128 0.000 1.126 125 A CA -0.406 51.515 52.037 -0.194 0.000 0.695 125 A CB 2.084 20.914 19.000 -0.284 0.000 1.290 125 A HN 0.027 nan 8.150 nan 0.000 0.414 126 V N 1.183 121.046 119.914 -0.086 0.000 2.482 126 V HA 0.416 4.536 4.120 0.000 0.000 0.295 126 V C -0.797 175.275 176.094 -0.038 0.000 1.026 126 V CA -0.044 62.234 62.300 -0.038 0.000 0.856 126 V CB 1.194 33.035 31.823 0.030 0.000 1.001 126 V HN 0.657 nan 8.190 nan 0.000 0.424 127 I N 5.083 125.614 120.570 -0.064 0.000 2.312 127 I HA 0.550 4.720 4.170 0.000 0.000 0.290 127 I C -0.140 175.955 176.117 -0.036 0.000 1.008 127 I CA -0.283 60.980 61.300 -0.063 0.000 1.226 127 I CB 1.266 39.196 38.000 -0.117 0.000 1.371 127 I HN 0.794 nan 8.210 nan 0.000 0.468 128 C N 4.322 123.636 119.300 0.025 0.000 2.505 128 C HA 0.815 5.275 4.460 0.000 0.000 0.342 128 C C 0.765 175.781 174.990 0.043 0.000 1.121 128 C CA 0.260 59.321 59.018 0.072 0.000 1.306 128 C CB 0.378 28.224 27.740 0.177 0.000 1.897 128 C HN 1.150 nan 8.230 nan 0.000 0.446 129 G N 3.679 112.493 108.800 0.024 0.000 2.179 129 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 129 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 129 G C 0.082 174.998 174.900 0.028 0.000 0.990 129 G CA 0.261 45.372 45.100 0.019 0.000 0.646 129 G HN 1.098 nan 8.290 nan 0.000 0.517 130 L N 1.561 122.802 121.223 0.030 0.000 2.627 130 L HA 0.511 4.851 4.340 0.000 0.000 0.233 130 L C 1.907 178.840 176.870 0.104 0.000 1.144 130 L CA 1.838 56.728 54.840 0.083 0.000 0.892 130 L CB -0.837 41.281 42.059 0.097 0.000 1.039 130 L HN 1.529 nan 8.230 nan 0.000 0.442 131 G N -1.082 107.749 108.800 0.052 0.000 2.562 131 G HA2 -0.328 3.632 3.960 0.000 0.000 0.250 131 G HA3 -0.328 3.632 3.960 0.000 0.000 0.250 131 G C 0.854 175.789 174.900 0.059 0.000 1.269 131 G CA -0.205 44.934 45.100 0.064 0.000 0.919 131 G HN -0.086 nan 8.290 nan 0.000 0.574 132 V N 0.393 120.386 119.914 0.131 0.000 2.759 132 V HA -0.070 4.050 4.120 0.000 0.000 0.256 132 V C 2.198 178.431 176.094 0.231 0.000 1.080 132 V CA 2.730 65.156 62.300 0.211 0.000 1.101 132 V CB -0.752 31.203 31.823 0.220 0.000 0.698 132 V HN 0.651 nan 8.190 nan 0.000 0.477 133 Y N 1.548 121.885 120.300 0.062 0.000 2.497 133 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 133 Y C 2.129 178.043 175.900 0.024 0.000 1.137 133 Y CA 1.089 59.221 58.100 0.054 0.000 1.285 133 Y CB -0.607 37.872 38.460 0.032 0.000 0.991 133 Y HN 0.214 nan 8.280 nan 0.000 0.556 134 G N -0.528 108.201 108.800 -0.120 0.000 2.442 134 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 134 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 134 G C 1.231 175.957 174.900 -0.291 0.000 1.141 134 G CA 1.250 46.191 45.100 -0.264 0.000 0.763 134 G HN 0.518 nan 8.290 nan 0.000 0.554 135 Y N 1.042 121.284 120.300 -0.096 0.000 2.200 135 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 135 Y C 3.287 179.109 175.900 -0.130 0.000 1.137 135 Y CA 1.496 59.549 58.100 -0.079 0.000 1.163 135 Y CB -0.845 37.597 38.460 -0.030 0.000 0.988 135 Y HN 0.098 nan 8.280 nan 0.000 0.518 136 T N -0.136 114.399 114.554 -0.032 0.000 2.788 136 T HA -0.208 4.142 4.350 0.000 0.000 0.268 136 T C 2.163 176.736 174.700 -0.211 0.000 1.044 136 T CA 1.351 63.391 62.100 -0.100 0.000 1.139 136 T CB -0.518 68.293 68.868 -0.095 0.000 0.867 136 T HN 0.452 nan 8.240 nan 0.000 0.454 137 A N 1.358 123.922 122.820 -0.426 0.000 1.855 137 A HA 0.373 4.693 4.320 0.000 0.000 0.213 137 A C 2.691 180.188 177.584 -0.145 0.000 1.195 137 A CA 1.484 53.307 52.037 -0.357 0.000 0.610 137 A CB -1.274 17.418 19.000 -0.513 0.000 0.837 137 A HN 0.454 nan 8.150 nan 0.000 0.444 138 A N 0.260 123.003 122.820 -0.127 0.000 1.929 138 A HA -0.257 4.063 4.320 0.000 0.000 0.221 138 A C 2.114 179.687 177.584 -0.019 0.000 1.211 138 A CA 2.064 54.075 52.037 -0.044 0.000 0.657 138 A CB -0.794 18.205 19.000 -0.002 0.000 0.827 138 A HN 0.530 nan 8.150 nan 0.000 0.462 139 I N -1.571 118.987 120.570 -0.022 0.000 2.406 139 I HA -0.152 4.018 4.170 0.000 0.000 0.249 139 I C 2.499 178.578 176.117 -0.063 0.000 1.122 139 I CA 1.376 62.655 61.300 -0.035 0.000 1.431 139 I CB -0.326 37.675 38.000 0.001 0.000 1.087 139 I HN 0.323 nan 8.210 nan 0.000 0.424 140 E N 0.836 121.013 120.200 -0.038 0.000 2.085 140 E HA -0.286 4.064 4.350 0.000 0.000 0.194 140 E C 1.998 178.575 176.600 -0.039 0.000 0.994 140 E CA 1.681 58.064 56.400 -0.028 0.000 0.801 140 E CB -0.405 29.293 29.700 -0.004 0.000 0.743 140 E HN 0.505 nan 8.360 nan 0.000 0.453 141 Y N 0.148 120.362 120.300 -0.143 0.000 2.163 141 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 141 Y C 2.015 177.749 175.900 -0.277 0.000 1.136 141 Y CA 1.745 59.758 58.100 -0.145 0.000 1.147 141 Y CB -0.750 37.640 38.460 -0.117 0.000 0.987 141 Y HN 0.081 nan 8.280 nan 0.000 0.509 142 A N 0.970 123.570 122.820 -0.366 0.000 1.852 142 A HA -0.271 4.049 4.320 0.000 0.000 0.217 142 A C 2.210 179.521 177.584 -0.455 0.000 1.215 142 A CA 2.302 53.778 52.037 -0.936 0.000 0.641 142 A CB -1.475 17.026 19.000 -0.833 0.000 0.838 142 A HN 0.549 nan 8.150 nan 0.000 0.450 143 L N -0.813 120.264 121.223 -0.243 0.000 2.551 143 L HA -0.156 4.184 4.340 0.000 0.000 0.230 143 L C 0.736 177.543 176.870 -0.105 0.000 1.163 143 L CA 0.957 55.725 54.840 -0.121 0.000 0.826 143 L CB -0.607 41.407 42.059 -0.075 0.000 0.943 143 L HN 0.430 nan 8.230 nan 0.000 0.452 144 N N -1.667 116.937 118.700 -0.160 0.000 2.275 144 N HA 0.058 4.798 4.740 0.000 0.000 0.236 144 N C -0.786 174.631 175.510 -0.154 0.000 1.154 144 N CA -0.194 52.765 53.050 -0.151 0.000 0.866 144 N CB 0.388 38.766 38.487 -0.181 0.000 1.093 144 N HN 0.116 nan 8.380 nan 0.000 0.515 145 Y N 1.758 121.905 120.300 -0.256 0.000 2.331 145 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 145 Y C -0.313 175.553 175.900 -0.057 0.000 0.976 145 Y CA -0.904 57.074 58.100 -0.203 0.000 1.137 145 Y CB 0.610 38.965 38.460 -0.174 0.000 1.172 145 Y HN 0.052 nan 8.280 nan 0.000 0.478 146 Q N 5.597 125.094 119.800 -0.506 0.000 2.926 146 Q HA -0.212 4.128 4.340 0.000 0.000 0.109 146 Q C -1.301 174.546 176.000 -0.254 0.000 1.525 146 Q CA 1.297 56.794 55.803 -0.510 0.000 0.447 146 Q CB -0.520 27.707 28.738 -0.851 0.000 0.672 146 Q HN 0.863 nan 8.270 nan 0.000 0.340 147 L N 0.000 121.150 121.223 -0.122 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 147 L CB 0.000 42.068 42.059 0.015 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502