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_Q 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 0.000 176.889 176.870 0.032 0.000 1.165 0 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 0 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 1 V N 2.465 122.417 119.914 0.062 0.000 2.775 1 V HA 0.144 4.265 4.120 0.000 0.000 0.299 1 V C 0.670 176.794 176.094 0.048 0.000 1.062 1 V CA 0.304 62.660 62.300 0.093 0.000 1.063 1 V CB 1.573 33.495 31.823 0.165 0.000 0.994 1 V HN 0.960 nan 8.190 nan 0.000 0.483 2 K N 2.776 123.210 120.400 0.056 0.000 2.511 2 K HA 0.259 4.579 4.320 0.000 0.000 0.206 2 K C 0.402 177.027 176.600 0.042 0.000 1.333 2 K CA -0.043 56.266 56.287 0.036 0.000 0.957 2 K CB 0.281 32.798 32.500 0.029 0.000 1.172 2 K HN 0.315 nan 8.250 nan 0.000 0.547 3 K N 1.617 122.054 120.400 0.061 0.000 2.464 3 K HA 0.402 4.722 4.320 0.000 0.000 0.252 3 K C -1.545 175.108 176.600 0.088 0.000 1.000 3 K CA -0.669 55.656 56.287 0.062 0.000 0.951 3 K CB 1.518 34.053 32.500 0.058 0.000 1.183 3 K HN 0.028 nan 8.250 nan 0.000 0.445 4 V N 5.136 125.100 119.914 0.083 0.000 2.483 4 V HA 0.442 4.562 4.120 0.000 0.000 0.295 4 V C -0.904 175.254 176.094 0.106 0.000 1.035 4 V CA -1.023 61.348 62.300 0.118 0.000 0.896 4 V CB 1.512 33.393 31.823 0.095 0.000 0.986 4 V HN 0.645 nan 8.190 nan 0.000 0.447 5 L N 6.010 127.307 121.223 0.124 0.000 2.298 5 L HA 0.606 4.946 4.340 0.000 0.000 0.284 5 L C -0.764 176.177 176.870 0.117 0.000 1.013 5 L CA -0.296 54.603 54.840 0.098 0.000 0.824 5 L CB 1.300 43.401 42.059 0.070 0.000 1.221 5 L HN 0.614 nan 8.230 nan 0.000 0.418 6 L N 6.655 127.941 121.223 0.105 0.000 2.265 6 L HA 0.565 4.905 4.340 0.000 0.000 0.288 6 L C -0.812 176.129 176.870 0.117 0.000 1.058 6 L CA 0.386 55.291 54.840 0.108 0.000 0.809 6 L CB 0.555 42.650 42.059 0.059 0.000 1.179 6 L HN 0.589 nan 8.230 nan 0.000 0.429 7 I N 4.944 125.592 120.570 0.131 0.000 2.509 7 I HA 0.400 4.570 4.170 0.000 0.000 0.293 7 I C -0.640 175.552 176.117 0.125 0.000 1.020 7 I CA -0.595 60.802 61.300 0.162 0.000 1.088 7 I CB 1.910 39.994 38.000 0.140 0.000 1.267 7 I HN 0.667 nan 8.210 nan 0.000 0.430 8 N N 2.701 121.457 118.700 0.094 0.000 2.352 8 N HA 0.523 5.263 4.740 0.000 0.000 0.291 8 N C -0.126 175.402 175.510 0.031 0.000 1.040 8 N CA -0.376 52.707 53.050 0.055 0.000 0.864 8 N CB 2.135 40.624 38.487 0.003 0.000 1.440 8 N HN 0.718 nan 8.380 nan 0.000 0.483 9 G N 1.258 110.071 108.800 0.022 0.000 2.509 9 G HA2 0.375 4.335 3.960 0.000 0.000 0.269 9 G HA3 0.375 4.335 3.960 0.000 0.000 0.269 9 G C -2.448 172.393 174.900 -0.100 0.000 1.416 9 G CA -0.928 44.165 45.100 -0.012 0.000 1.052 9 G HN 0.300 nan 8.290 nan 0.000 0.542 10 P HA 0.040 nan 4.420 nan 0.000 0.269 10 P C -0.113 177.098 177.300 -0.148 0.000 1.209 10 P CA 0.149 63.103 63.100 -0.243 0.000 0.776 10 P CB 0.764 32.176 31.700 -0.479 0.000 0.876 11 N N -0.242 118.399 118.700 -0.098 0.000 2.951 11 N HA -0.195 4.546 4.740 0.000 0.000 0.218 11 N C 1.209 176.699 175.510 -0.032 0.000 0.858 11 N CA 1.276 54.294 53.050 -0.054 0.000 1.050 11 N CB -1.881 36.580 38.487 -0.043 0.000 1.012 11 N HN 0.376 nan 8.380 nan 0.000 0.611 12 L N 1.894 123.098 121.223 -0.033 0.000 2.349 12 L HA -0.154 4.186 4.340 0.000 0.000 0.220 12 L C 1.981 178.839 176.870 -0.020 0.000 1.130 12 L CA 1.882 56.718 54.840 -0.007 0.000 0.791 12 L CB -0.610 41.455 42.059 0.012 0.000 0.918 12 L HN 0.466 nan 8.230 nan 0.000 0.444 13 N N -0.081 118.595 118.700 -0.039 0.000 2.585 13 N HA -0.171 4.569 4.740 0.000 0.000 0.188 13 N C 1.445 176.937 175.510 -0.029 0.000 1.102 13 N CA 0.824 53.848 53.050 -0.044 0.000 0.920 13 N CB -0.186 38.268 38.487 -0.054 0.000 0.963 13 N HN 0.376 nan 8.380 nan 0.000 0.447 14 L N 0.642 121.855 121.223 -0.018 0.000 2.585 14 L HA 0.254 4.594 4.340 0.000 0.000 0.226 14 L C 0.529 177.398 176.870 -0.002 0.000 1.113 14 L CA -0.436 54.399 54.840 -0.009 0.000 0.876 14 L CB -0.216 41.841 42.059 -0.003 0.000 1.072 14 L HN 0.317 nan 8.230 nan 0.000 0.468 15 L N -0.558 120.666 121.223 0.002 0.000 2.426 15 L HA 0.546 4.886 4.340 0.000 0.000 0.271 15 L C 0.138 177.002 176.870 -0.010 0.000 1.169 15 L CA 0.101 54.946 54.840 0.008 0.000 0.836 15 L CB 0.260 42.336 42.059 0.029 0.000 1.112 15 L HN 0.005 nan 8.230 nan 0.000 0.465 16 G N 1.191 109.978 108.800 -0.023 0.000 3.114 16 G HA2 0.434 4.394 3.960 0.000 0.000 0.320 16 G HA3 0.434 4.394 3.960 0.000 0.000 0.320 16 G C 0.458 175.333 174.900 -0.043 0.000 1.453 16 G CA -0.057 45.028 45.100 -0.026 0.000 1.084 16 G HN 0.844 nan 8.290 nan 0.000 0.516 17 T N -1.525 113.018 114.554 -0.019 0.000 3.129 17 T HA 0.340 4.690 4.350 0.000 0.000 0.267 17 T C 0.851 175.551 174.700 0.001 0.000 1.018 17 T CA -0.391 61.698 62.100 -0.018 0.000 0.903 17 T CB 0.695 69.556 68.868 -0.013 0.000 1.067 17 T HN 0.380 nan 8.240 nan 0.000 0.549 24 G N 0.837 109.496 108.800 -0.235 0.000 2.451 24 G HA2 0.349 4.309 3.960 0.000 0.000 0.303 24 G HA3 0.349 4.309 3.960 0.000 0.000 0.303 24 G C 0.626 175.410 174.900 -0.194 0.000 1.166 24 G CA -0.026 44.905 45.100 -0.282 0.000 0.884 24 G HN 0.541 nan 8.290 nan 0.000 0.514 25 T N -1.338 113.112 114.554 -0.174 0.000 3.888 25 T HA -0.040 4.310 4.350 0.000 0.000 0.266 25 T C 0.628 175.290 174.700 -0.063 0.000 1.185 25 T CA 0.479 62.513 62.100 -0.109 0.000 0.993 25 T CB -1.182 67.636 68.868 -0.084 0.000 1.014 25 T HN 0.241 nan 8.240 nan 0.000 0.593 26 T N 3.025 117.550 114.554 -0.048 0.000 2.728 26 T HA 0.460 4.810 4.350 0.000 0.000 0.296 26 T C 0.622 175.313 174.700 -0.015 0.000 0.940 26 T CA -0.508 61.581 62.100 -0.018 0.000 1.013 26 T CB 1.016 69.891 68.868 0.012 0.000 0.912 26 T HN 0.692 nan 8.240 nan 0.000 0.484 27 S N 3.386 119.073 115.700 -0.022 0.000 2.707 27 S HA 0.361 4.831 4.470 0.000 0.000 0.276 27 S C 1.373 175.952 174.600 -0.035 0.000 1.179 27 S CA -0.890 57.294 58.200 -0.026 0.000 0.992 27 S CB 0.596 63.777 63.200 -0.032 0.000 1.030 27 S HN 0.452 nan 8.310 nan 0.000 0.554 28 L N 1.489 122.687 121.223 -0.043 0.000 2.083 28 L HA 0.019 4.359 4.340 0.000 0.000 0.209 28 L C 2.525 179.342 176.870 -0.088 0.000 1.083 28 L CA 2.509 57.307 54.840 -0.071 0.000 0.752 28 L CB -1.182 40.837 42.059 -0.067 0.000 0.899 28 L HN 0.930 nan 8.230 nan 0.000 0.433 29 S N -1.574 114.088 115.700 -0.065 0.000 2.489 29 S HA -0.099 4.371 4.470 0.000 0.000 0.228 29 S C 1.582 176.149 174.600 -0.055 0.000 0.995 29 S CA 0.860 59.024 58.200 -0.060 0.000 0.934 29 S CB -0.447 62.726 63.200 -0.045 0.000 0.771 29 S HN 0.552 nan 8.310 nan 0.000 0.522 30 D N 1.577 121.946 120.400 -0.052 0.000 2.120 30 D HA 0.081 4.721 4.640 0.000 0.000 0.202 30 D C 1.856 178.123 176.300 -0.056 0.000 0.972 30 D CA 0.988 54.964 54.000 -0.041 0.000 0.837 30 D CB -0.295 40.490 40.800 -0.026 0.000 0.989 30 D HN 0.448 nan 8.370 nan 0.000 0.469 31 I N 0.877 121.390 120.570 -0.096 0.000 2.179 31 I HA -0.234 3.936 4.170 0.000 0.000 0.242 31 I C 2.342 178.354 176.117 -0.175 0.000 1.088 31 I CA 1.028 62.229 61.300 -0.165 0.000 1.357 31 I CB -0.191 37.609 38.000 -0.334 0.000 1.051 31 I HN -0.027 nan 8.210 nan 0.000 0.409 32 E N 0.448 120.552 120.200 -0.161 0.000 2.049 32 E HA -0.287 4.063 4.350 0.000 0.000 0.198 32 E C 2.301 178.862 176.600 -0.065 0.000 1.007 32 E CA 1.491 57.822 56.400 -0.114 0.000 0.809 32 E CB 0.039 29.683 29.700 -0.092 0.000 0.749 32 E HN 0.349 nan 8.360 nan 0.000 0.450 33 Q N -0.587 119.182 119.800 -0.050 0.000 2.124 33 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 33 Q C 2.066 178.056 176.000 -0.017 0.000 0.977 33 Q CA 1.363 57.150 55.803 -0.028 0.000 0.850 33 Q CB -0.263 28.461 28.738 -0.023 0.000 0.901 33 Q HN 0.321 nan 8.270 nan 0.000 0.429 34 A N 0.718 123.527 122.820 -0.018 0.000 1.898 34 A HA -0.033 4.288 4.320 0.000 0.000 0.216 34 A C 2.291 179.880 177.584 0.008 0.000 1.181 34 A CA 1.727 53.766 52.037 0.003 0.000 0.620 34 A CB -0.594 18.414 19.000 0.014 0.000 0.819 34 A HN 0.353 nan 8.150 nan 0.000 0.442 35 A N 0.296 123.110 122.820 -0.011 0.000 1.845 35 A HA -0.085 4.235 4.320 0.000 0.000 0.215 35 A C 2.091 179.679 177.584 0.007 0.000 1.195 35 A CA 1.479 53.516 52.037 0.001 0.000 0.616 35 A CB -0.761 18.225 19.000 -0.024 0.000 0.832 35 A HN 0.473 nan 8.150 nan 0.000 0.443 36 I N 0.040 120.609 120.570 -0.001 0.000 2.143 36 I HA -0.341 3.829 4.170 0.000 0.000 0.245 36 I C 2.519 178.641 176.117 0.008 0.000 1.068 36 I CA 1.800 63.102 61.300 0.005 0.000 1.326 36 I CB -0.544 37.456 38.000 0.001 0.000 1.028 36 I HN 0.364 nan 8.210 nan 0.000 0.412 37 E N 0.443 120.648 120.200 0.008 0.000 2.051 37 E HA -0.269 4.081 4.350 0.000 0.000 0.192 37 E C 2.014 178.623 176.600 0.015 0.000 0.991 37 E CA 1.046 57.453 56.400 0.011 0.000 0.799 37 E CB -0.559 29.148 29.700 0.012 0.000 0.748 37 E HN 0.559 nan 8.360 nan 0.000 0.449 38 Q N 0.347 120.159 119.800 0.021 0.000 2.103 38 Q HA -0.277 4.063 4.340 0.000 0.000 0.213 38 Q C 2.104 178.114 176.000 0.017 0.000 1.008 38 Q CA 2.345 58.163 55.803 0.025 0.000 0.879 38 Q CB -0.191 28.566 28.738 0.031 0.000 0.946 38 Q HN 0.298 nan 8.270 nan 0.000 0.413 39 A N 0.665 123.494 122.820 0.014 0.000 1.845 39 A HA -0.245 4.076 4.320 0.000 0.000 0.215 39 A C 1.928 179.518 177.584 0.010 0.000 1.195 39 A CA 1.891 53.935 52.037 0.011 0.000 0.616 39 A CB -0.533 18.475 19.000 0.013 0.000 0.832 39 A HN 0.332 nan 8.150 nan 0.000 0.443 40 K N -0.855 119.551 120.400 0.010 0.000 2.089 40 K HA -0.182 4.138 4.320 0.000 0.000 0.210 40 K C 1.705 178.310 176.600 0.008 0.000 1.048 40 K CA 1.707 58.000 56.287 0.009 0.000 0.926 40 K CB -0.420 32.085 32.500 0.008 0.000 0.714 40 K HN 0.372 nan 8.250 nan 0.000 0.448 41 L N 1.077 122.306 121.223 0.010 0.000 2.362 41 L HA -0.139 4.201 4.340 0.000 0.000 0.219 41 L C 1.587 178.462 176.870 0.008 0.000 1.134 41 L CA 1.217 56.063 54.840 0.010 0.000 0.807 41 L CB -0.058 42.010 42.059 0.014 0.000 0.927 41 L HN 0.026 nan 8.230 nan 0.000 0.447 42 K N -0.419 119.985 120.400 0.007 0.000 2.555 42 K HA -0.020 4.300 4.320 0.000 0.000 0.193 42 K C 0.617 177.218 176.600 0.002 0.000 1.032 42 K CA 0.255 56.544 56.287 0.003 0.000 1.004 42 K CB -0.299 32.200 32.500 -0.001 0.000 0.804 42 K HN 0.251 nan 8.250 nan 0.000 0.496 43 N N 1.075 119.777 118.700 0.004 0.000 2.922 43 N HA -0.198 4.542 4.740 0.000 0.000 0.231 43 N C 0.040 175.552 175.510 0.003 0.000 0.889 43 N CA 1.752 54.804 53.050 0.003 0.000 1.027 43 N CB -1.462 37.027 38.487 0.003 0.000 1.059 43 N HN 0.524 nan 8.380 nan 0.000 0.613 44 N N 0.550 119.251 118.700 0.002 0.000 2.380 44 N HA 0.130 4.870 4.740 0.000 0.000 0.255 44 N C -0.849 174.664 175.510 0.004 0.000 1.158 44 N CA 0.220 53.271 53.050 0.002 0.000 0.878 44 N CB -0.073 38.413 38.487 -0.001 0.000 1.138 44 N HN 0.134 nan 8.380 nan 0.000 0.509 45 D N -0.948 119.455 120.400 0.006 0.000 2.800 45 D HA -0.150 4.490 4.640 0.000 0.000 0.232 45 D C -0.770 175.537 176.300 0.011 0.000 1.137 45 D CA 0.672 54.677 54.000 0.009 0.000 0.718 45 D CB -1.432 39.373 40.800 0.009 0.000 1.084 45 D HN 0.362 nan 8.370 nan 0.000 0.432 46 S N -0.215 115.490 115.700 0.010 0.000 2.686 46 S HA 0.547 5.017 4.470 0.000 0.000 0.270 46 S C 0.207 174.816 174.600 0.015 0.000 1.194 46 S CA -0.444 57.764 58.200 0.013 0.000 0.990 46 S CB 2.633 65.837 63.200 0.007 0.000 1.029 46 S HN 0.396 nan 8.310 nan 0.000 0.560 47 E N -0.117 120.095 120.200 0.020 0.000 2.552 47 E HA 0.317 4.667 4.350 0.000 0.000 0.297 47 E C -2.318 174.300 176.600 0.030 0.000 1.038 47 E CA -0.368 56.046 56.400 0.022 0.000 0.856 47 E CB 0.803 30.517 29.700 0.023 0.000 1.222 47 E HN 0.324 nan 8.360 nan 0.000 0.422 48 V N 5.194 125.126 119.914 0.029 0.000 2.448 48 V HA 0.463 4.583 4.120 0.000 0.000 0.295 48 V C -0.041 176.075 176.094 0.037 0.000 1.025 48 V CA -0.602 61.721 62.300 0.038 0.000 0.859 48 V CB 1.331 33.174 31.823 0.033 0.000 0.988 48 V HN 0.561 nan 8.190 nan 0.000 0.431 49 L N 5.555 126.807 121.223 0.048 0.000 2.344 49 L HA 0.817 5.157 4.340 0.000 0.000 0.272 49 L C -0.326 176.582 176.870 0.064 0.000 1.035 49 L CA -0.965 53.905 54.840 0.050 0.000 0.807 49 L CB 1.805 43.893 42.059 0.049 0.000 1.237 49 L HN 0.539 nan 8.230 nan 0.000 0.442 50 V N -0.773 119.185 119.914 0.073 0.000 2.735 50 V HA 0.668 4.788 4.120 0.000 0.000 0.310 50 V C -1.115 175.079 176.094 0.167 0.000 1.061 50 V CA -0.711 61.639 62.300 0.084 0.000 0.913 50 V CB 1.931 33.766 31.823 0.021 0.000 1.005 50 V HN 0.619 nan 8.190 nan 0.000 0.428 51 F N 2.077 122.024 119.950 -0.006 0.000 2.613 51 F HA 0.807 5.334 4.527 0.000 0.000 0.310 51 F C -0.823 174.979 175.800 0.003 0.000 1.085 51 F CA -0.200 57.801 58.000 0.001 0.000 0.945 51 F CB 2.223 41.227 39.000 0.007 0.000 1.298 51 F HN 0.808 nan 8.300 nan 0.000 0.455 52 Q N 3.437 122.758 119.800 -0.798 0.000 2.352 52 Q HA 0.500 4.840 4.340 0.000 0.000 0.270 52 Q C -2.022 173.552 176.000 -0.710 0.000 1.006 52 Q CA -0.333 55.160 55.803 -0.515 0.000 0.880 52 Q CB 2.320 30.899 28.738 -0.266 0.000 1.392 52 Q HN 0.869 nan 8.270 nan 0.000 0.401 53 S N 2.318 117.829 115.700 -0.314 0.000 2.565 53 S HA 0.500 4.970 4.470 0.000 0.000 0.269 53 S C -0.570 174.032 174.600 0.005 0.000 1.153 53 S CA -0.463 57.670 58.200 -0.112 0.000 0.835 53 S CB 1.025 64.297 63.200 0.120 0.000 1.122 53 S HN 0.676 nan 8.310 nan 0.000 0.462 54 N N 1.133 119.845 118.700 0.019 0.000 2.299 54 N HA 0.112 4.852 4.740 0.000 0.000 0.187 54 N C -0.357 175.229 175.510 0.127 0.000 1.099 54 N CA 0.310 53.365 53.050 0.008 0.000 0.867 54 N CB 0.403 38.874 38.487 -0.027 0.000 0.974 54 N HN 0.492 nan 8.380 nan 0.000 0.477 55 T N 1.156 115.763 114.554 0.090 0.000 2.762 55 T HA 0.084 4.435 4.350 0.000 0.000 0.303 55 T C 1.272 175.983 174.700 0.018 0.000 0.977 55 T CA -0.339 61.718 62.100 -0.072 0.000 0.961 55 T CB 2.053 70.557 68.868 -0.607 0.000 0.944 55 T HN 0.154 nan 8.240 nan 0.000 0.481 56 E N 3.486 123.646 120.200 -0.066 0.000 2.113 56 E HA -0.270 4.080 4.350 0.000 0.000 0.210 56 E C 2.258 178.764 176.600 -0.155 0.000 1.040 56 E CA 1.971 58.167 56.400 -0.340 0.000 0.847 56 E CB -0.300 28.969 29.700 -0.719 0.000 0.755 56 E HN 0.837 nan 8.360 nan 0.000 0.459 57 G N -0.193 108.501 108.800 -0.178 0.000 2.418 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 57 G C 1.229 176.217 174.900 0.146 0.000 1.158 57 G CA 0.831 45.893 45.100 -0.064 0.000 0.771 57 G HN 0.228 nan 8.290 nan 0.000 0.545 58 F N 0.990 120.941 119.950 0.002 0.000 2.186 58 F HA 0.154 4.681 4.527 0.000 0.000 0.299 58 F C 2.654 178.467 175.800 0.021 0.000 1.090 58 F CA -0.370 57.658 58.000 0.047 0.000 1.307 58 F CB -0.864 38.240 39.000 0.173 0.000 1.019 58 F HN 0.106 nan 8.300 nan 0.000 0.489 59 I N -0.314 120.417 120.570 0.269 0.000 2.286 59 I HA -0.302 3.868 4.170 0.000 0.000 0.248 59 I C 2.353 178.415 176.117 -0.092 0.000 1.115 59 I CA 1.305 62.691 61.300 0.143 0.000 1.392 59 I CB -0.467 37.650 38.000 0.194 0.000 1.065 59 I HN 0.037 nan 8.210 nan 0.000 0.418 60 I N 0.519 121.014 120.570 -0.126 0.000 2.202 60 I HA -0.274 3.896 4.170 0.000 0.000 0.242 60 I C 2.100 177.889 176.117 -0.547 0.000 1.091 60 I CA 1.283 62.400 61.300 -0.304 0.000 1.368 60 I CB -0.438 37.403 38.000 -0.265 0.000 1.058 60 I HN 0.170 nan 8.210 nan 0.000 0.410 61 D N 0.539 120.729 120.400 -0.352 0.000 2.149 61 D HA -0.252 4.388 4.640 0.000 0.000 0.194 61 D C 2.218 178.332 176.300 -0.311 0.000 1.001 61 D CA 1.345 55.159 54.000 -0.310 0.000 0.849 61 D CB -0.182 40.541 40.800 -0.129 0.000 0.939 61 D HN 0.133 nan 8.370 nan 0.000 0.449 62 R N 0.288 120.566 120.500 -0.369 0.000 2.073 62 R HA 0.082 4.422 4.340 0.000 0.000 0.229 62 R C 2.304 178.437 176.300 -0.279 0.000 1.120 62 R CA 0.691 56.514 56.100 -0.461 0.000 0.967 62 R CB -0.602 29.129 30.300 -0.948 0.000 0.862 62 R HN 0.149 nan 8.270 nan 0.000 0.436 63 I N -0.042 120.389 120.570 -0.232 0.000 2.286 63 I HA -0.313 3.857 4.170 0.000 0.000 0.248 63 I C 1.889 178.024 176.117 0.030 0.000 1.115 63 I CA 1.667 62.907 61.300 -0.100 0.000 1.392 63 I CB -0.285 37.667 38.000 -0.081 0.000 1.065 63 I HN 0.384 nan 8.210 nan 0.000 0.418 64 H N -0.536 118.479 119.070 -0.092 0.000 2.270 64 H HA -0.224 4.333 4.556 0.000 0.000 0.299 64 H C 2.190 177.477 175.328 -0.069 0.000 1.077 64 H CA 1.206 57.213 56.048 -0.068 0.000 1.294 64 H CB -0.031 29.696 29.762 -0.058 0.000 1.371 64 H HN 0.187 nan 8.280 nan 0.000 0.491 65 E N 1.393 121.616 120.200 0.038 0.000 2.130 65 E HA -0.203 4.147 4.350 0.000 0.000 0.196 65 E C 2.282 178.869 176.600 -0.021 0.000 0.998 65 E CA 1.200 57.589 56.400 -0.019 0.000 0.806 65 E CB -0.290 29.365 29.700 -0.074 0.000 0.738 65 E HN 0.449 nan 8.360 nan 0.000 0.459 66 A N 0.628 123.428 122.820 -0.032 0.000 1.892 66 A HA -0.283 4.037 4.320 0.000 0.000 0.218 66 A C 2.154 179.742 177.584 0.007 0.000 1.188 66 A CA 2.306 54.334 52.037 -0.016 0.000 0.631 66 A CB -0.709 18.278 19.000 -0.020 0.000 0.822 66 A HN 0.221 nan 8.150 nan 0.000 0.447 67 K N 0.069 120.478 120.400 0.015 0.000 2.020 67 K HA -0.148 4.172 4.320 0.000 0.000 0.212 67 K C 2.100 178.705 176.600 0.008 0.000 1.050 67 K CA 1.987 58.282 56.287 0.013 0.000 0.929 67 K CB -0.431 32.072 32.500 0.006 0.000 0.714 67 K HN 0.480 nan 8.250 nan 0.000 0.443 68 R N 0.063 120.566 120.500 0.005 0.000 2.154 68 R HA -0.169 4.171 4.340 0.000 0.000 0.248 68 R C 2.166 178.468 176.300 0.004 0.000 1.155 68 R CA 1.961 58.061 56.100 0.001 0.000 0.979 68 R CB -0.211 30.087 30.300 -0.002 0.000 0.869 68 R HN 0.478 nan 8.270 nan 0.000 0.452 69 Q N -0.948 118.855 119.800 0.005 0.000 2.360 69 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 69 Q C 0.713 176.724 176.000 0.017 0.000 0.915 69 Q CA 0.419 56.227 55.803 0.008 0.000 0.943 69 Q CB 1.079 29.820 28.738 0.005 0.000 1.064 69 Q HN 0.524 nan 8.270 nan 0.000 0.511 70 G N 1.161 109.974 108.800 0.022 0.000 2.160 70 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 70 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 70 G C 0.173 175.100 174.900 0.045 0.000 1.022 70 G CA -0.038 45.081 45.100 0.032 0.000 0.741 70 G HN 0.223 nan 8.290 nan 0.000 0.508 71 V N 0.087 120.028 119.914 0.045 0.000 2.599 71 V HA 0.420 4.540 4.120 0.000 0.000 0.300 71 V C 1.784 177.929 176.094 0.084 0.000 1.034 71 V CA 1.453 63.791 62.300 0.063 0.000 1.115 71 V CB 1.346 33.201 31.823 0.054 0.000 0.934 71 V HN 0.628 nan 8.190 nan 0.000 0.485 72 G N 3.570 112.445 108.800 0.124 0.000 2.833 72 G HA2 0.209 4.169 3.960 0.000 0.000 0.210 72 G HA3 0.209 4.169 3.960 0.000 0.000 0.210 72 G C -0.209 174.838 174.900 0.245 0.000 1.139 72 G CA 0.198 45.398 45.100 0.167 0.000 0.771 72 G HN 0.488 nan 8.290 nan 0.000 0.535 73 F N -0.393 119.580 119.950 0.038 0.000 2.672 73 F HA 0.534 5.061 4.527 0.000 0.000 0.311 73 F C -1.414 174.411 175.800 0.042 0.000 1.113 73 F CA -0.881 57.125 58.000 0.010 0.000 0.996 73 F CB 1.893 40.876 39.000 -0.027 0.000 1.286 73 F HN -0.146 nan 8.300 nan 0.000 0.441 74 V N 4.921 124.902 119.914 0.111 0.000 2.555 74 V HA 0.622 4.742 4.120 0.000 0.000 0.302 74 V C -1.011 175.253 176.094 0.283 0.000 1.038 74 V CA -0.834 61.566 62.300 0.166 0.000 0.887 74 V CB 1.899 33.745 31.823 0.039 0.000 0.991 74 V HN 0.530 nan 8.190 nan 0.000 0.434 75 V N 6.249 126.323 119.914 0.268 0.000 2.357 75 V HA 0.558 4.678 4.120 0.000 0.000 0.284 75 V C -0.390 175.819 176.094 0.191 0.000 1.018 75 V CA -0.397 62.059 62.300 0.261 0.000 0.841 75 V CB 1.546 33.523 31.823 0.257 0.000 0.991 75 V HN 0.730 nan 8.190 nan 0.000 0.437 76 I N 4.721 125.381 120.570 0.150 0.000 2.533 76 I HA 0.579 4.749 4.170 0.000 0.000 0.290 76 I C -0.954 175.185 176.117 0.037 0.000 1.056 76 I CA -0.433 60.918 61.300 0.084 0.000 1.057 76 I CB 2.060 40.049 38.000 -0.019 0.000 1.240 76 I HN 0.615 nan 8.210 nan 0.000 0.423 77 N N 5.925 124.660 118.700 0.059 0.000 2.569 77 N HA 0.425 5.165 4.740 0.000 0.000 0.254 77 N C 0.096 175.593 175.510 -0.022 0.000 1.004 77 N CA -0.243 52.781 53.050 -0.043 0.000 0.904 77 N CB 1.867 40.392 38.487 0.063 0.000 1.165 77 N HN 0.725 nan 8.380 nan 0.000 0.513 78 A N 2.456 125.236 122.820 -0.066 0.000 2.206 78 A HA 0.367 4.687 4.320 0.000 0.000 0.211 78 A C 1.403 178.968 177.584 -0.033 0.000 1.158 78 A CA 0.831 52.864 52.037 -0.007 0.000 0.761 78 A CB -0.978 18.029 19.000 0.011 0.000 0.801 78 A HN 1.008 nan 8.150 nan 0.000 0.473 79 G N -0.728 108.047 108.800 -0.042 0.000 2.596 79 G HA2 -0.118 3.842 3.960 0.000 0.000 0.295 79 G HA3 -0.118 3.842 3.960 0.000 0.000 0.295 79 G C 1.385 176.261 174.900 -0.040 0.000 1.240 79 G CA 1.246 46.335 45.100 -0.019 0.000 0.985 79 G HN 1.467 nan 8.290 nan 0.000 0.555 80 A N -1.873 120.915 122.820 -0.053 0.000 2.024 80 A HA 0.070 4.390 4.320 0.000 0.000 0.220 80 A C 2.120 179.762 177.584 0.096 0.000 1.164 80 A CA 2.586 54.658 52.037 0.058 0.000 0.643 80 A CB -0.487 18.524 19.000 0.019 0.000 0.806 80 A HN 0.867 nan 8.150 nan 0.000 0.451 81 Y N 0.993 121.303 120.300 0.015 0.000 2.574 81 Y HA -0.069 4.481 4.550 0.000 0.000 0.294 81 Y C 2.567 178.465 175.900 -0.002 0.000 1.142 81 Y CA 0.848 58.958 58.100 0.017 0.000 1.314 81 Y CB -1.516 36.945 38.460 0.002 0.000 0.991 81 Y HN 0.326 nan 8.280 nan 0.000 0.555 82 T N -1.228 113.322 114.554 -0.007 0.000 2.881 82 T HA -0.159 4.191 4.350 0.000 0.000 0.270 82 T C 1.230 175.919 174.700 -0.019 0.000 1.068 82 T CA 1.723 63.767 62.100 -0.093 0.000 1.131 82 T CB -0.168 68.503 68.868 -0.328 0.000 0.871 82 T HN 0.488 nan 8.240 nan 0.000 0.479 83 H N 0.195 119.428 119.070 0.272 0.000 2.654 83 H HA 0.225 4.781 4.556 0.000 0.000 0.264 83 H C 2.297 177.820 175.328 0.326 0.000 0.954 83 H CA 1.383 57.575 56.048 0.240 0.000 1.199 83 H CB 0.192 30.116 29.762 0.270 0.000 1.446 83 H HN 0.543 nan 8.280 nan 0.000 0.516 84 T N -3.235 111.572 114.554 0.422 0.000 2.975 84 T HA 0.121 4.471 4.350 0.000 0.000 0.261 84 T C 0.891 175.693 174.700 0.171 0.000 0.984 84 T CA -0.195 62.110 62.100 0.342 0.000 0.911 84 T CB 0.083 69.094 68.868 0.239 0.000 1.127 84 T HN 0.024 nan 8.240 nan 0.000 0.514 85 S N 1.628 117.420 115.700 0.155 0.000 2.695 85 S HA 0.417 4.887 4.470 0.000 0.000 0.275 85 S C 1.234 175.710 174.600 -0.206 0.000 1.203 85 S CA -0.576 57.571 58.200 -0.088 0.000 1.061 85 S CB -0.036 63.098 63.200 -0.110 0.000 1.152 85 S HN 0.249 nan 8.310 nan 0.000 0.495 86 V N 4.729 124.354 119.914 -0.482 0.000 2.568 86 V HA -0.115 4.006 4.120 0.000 0.000 0.253 86 V C 2.597 178.568 176.094 -0.204 0.000 1.072 86 V CA 2.335 64.376 62.300 -0.431 0.000 1.084 86 V CB -1.091 30.445 31.823 -0.478 0.000 0.676 86 V HN 0.828 nan 8.190 nan 0.000 0.469 87 G N -0.226 108.462 108.800 -0.187 0.000 2.408 87 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 87 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 87 G C 1.556 176.390 174.900 -0.110 0.000 1.150 87 G CA 0.834 45.854 45.100 -0.134 0.000 0.776 87 G HN 0.506 nan 8.290 nan 0.000 0.542 88 I N 0.280 120.775 120.570 -0.126 0.000 2.353 88 I HA -0.087 4.083 4.170 0.000 0.000 0.248 88 I C 2.810 178.856 176.117 -0.118 0.000 1.119 88 I CA 0.980 62.209 61.300 -0.117 0.000 1.417 88 I CB -0.200 37.738 38.000 -0.104 0.000 1.078 88 I HN 0.142 nan 8.210 nan 0.000 0.421 89 R N 1.244 121.697 120.500 -0.078 0.000 2.083 89 R HA -0.237 4.103 4.340 0.000 0.000 0.237 89 R C 1.692 177.982 176.300 -0.017 0.000 1.137 89 R CA 2.372 58.455 56.100 -0.028 0.000 0.951 89 R CB -0.364 29.971 30.300 0.060 0.000 0.851 89 R HN 0.217 nan 8.270 nan 0.000 0.434 90 D N 0.237 120.622 120.400 -0.026 0.000 2.219 90 D HA -0.052 4.588 4.640 0.000 0.000 0.205 90 D C 1.721 178.029 176.300 0.014 0.000 0.970 90 D CA 1.373 55.370 54.000 -0.005 0.000 0.851 90 D CB -0.088 40.700 40.800 -0.021 0.000 0.943 90 D HN 0.455 nan 8.370 nan 0.000 0.488 91 A N 0.188 123.016 122.820 0.014 0.000 1.898 91 A HA -0.096 4.224 4.320 0.000 0.000 0.216 91 A C 2.279 179.883 177.584 0.033 0.000 1.181 91 A CA 0.824 52.909 52.037 0.081 0.000 0.620 91 A CB -0.689 18.348 19.000 0.063 0.000 0.819 91 A HN 0.209 nan 8.150 nan 0.000 0.442 92 L N -0.431 120.766 121.223 -0.044 0.000 2.017 92 L HA -0.198 4.142 4.340 0.000 0.000 0.208 92 L C 2.609 179.506 176.870 0.045 0.000 1.073 92 L CA 1.211 56.023 54.840 -0.048 0.000 0.745 92 L CB -0.662 41.260 42.059 -0.228 0.000 0.894 92 L HN 0.368 nan 8.230 nan 0.000 0.432 93 L N -0.438 120.822 121.223 0.061 0.000 1.989 93 L HA -0.174 4.167 4.340 0.000 0.000 0.211 93 L C 2.747 179.635 176.870 0.031 0.000 1.071 93 L CA 1.603 56.481 54.840 0.064 0.000 0.749 93 L CB -1.492 40.604 42.059 0.062 0.000 0.890 93 L HN 0.374 nan 8.230 nan 0.000 0.431 94 G N -0.003 108.806 108.800 0.015 0.000 2.476 94 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 94 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 94 G C 1.562 176.445 174.900 -0.028 0.000 1.164 94 G CA 1.541 46.632 45.100 -0.015 0.000 0.768 94 G HN 0.488 nan 8.290 nan 0.000 0.560 95 T N -2.258 112.288 114.554 -0.013 0.000 3.100 95 T HA 0.454 4.804 4.350 0.000 0.000 0.253 95 T C 1.592 176.297 174.700 0.007 0.000 1.118 95 T CA 1.014 63.106 62.100 -0.013 0.000 1.058 95 T CB 0.018 68.892 68.868 0.011 0.000 0.953 95 T HN 1.513 nan 8.240 nan 0.000 0.515 96 A N 0.687 123.519 122.820 0.020 0.000 2.905 96 A HA -0.118 4.202 4.320 0.000 0.000 0.260 96 A C 0.239 177.841 177.584 0.031 0.000 1.398 96 A CA 0.607 52.662 52.037 0.030 0.000 0.840 96 A CB -2.762 16.253 19.000 0.025 0.000 1.059 96 A HN 0.719 nan 8.150 nan 0.000 0.647 97 I N 1.817 122.404 120.570 0.029 0.000 2.325 97 I HA 0.318 4.489 4.170 0.000 0.000 0.291 97 I C -1.349 174.749 176.117 -0.030 0.000 1.019 97 I CA -2.141 59.160 61.300 0.002 0.000 1.302 97 I CB 1.053 39.053 38.000 -0.000 0.000 1.401 97 I HN 0.211 nan 8.210 nan 0.000 0.485 98 P HA 0.175 nan 4.420 nan 0.000 0.269 98 P C -1.071 175.725 177.300 -0.840 0.000 1.215 98 P CA 0.208 63.024 63.100 -0.473 0.000 0.780 98 P CB 0.700 32.061 31.700 -0.566 0.000 0.898 99 F N -0.282 119.166 119.950 -0.836 0.000 2.713 99 F HA 0.687 5.215 4.527 0.000 0.000 0.311 99 F C -1.599 174.038 175.800 -0.272 0.000 1.141 99 F CA -1.404 56.206 58.000 -0.650 0.000 0.939 99 F CB 0.907 39.730 39.000 -0.296 0.000 1.325 99 F HN 0.063 nan 8.300 nan 0.000 0.453 100 I N 1.553 122.227 120.570 0.175 0.000 2.474 100 I HA 0.334 4.504 4.170 0.000 0.000 0.294 100 I C -0.750 175.492 176.117 0.210 0.000 1.005 100 I CA -0.725 60.649 61.300 0.123 0.000 1.113 100 I CB 2.025 40.115 38.000 0.151 0.000 1.289 100 I HN 0.744 nan 8.210 nan 0.000 0.436 101 E N 5.632 125.908 120.200 0.128 0.000 2.200 101 E HA 0.472 4.822 4.350 0.000 0.000 0.283 101 E C -1.540 175.007 176.600 -0.088 0.000 1.015 101 E CA -0.489 55.949 56.400 0.063 0.000 0.819 101 E CB 1.491 31.253 29.700 0.104 0.000 1.081 101 E HN 0.334 nan 8.360 nan 0.000 0.397 102 V N 5.304 125.087 119.914 -0.218 0.000 2.628 102 V HA 0.346 4.466 4.120 0.000 0.000 0.306 102 V C -0.534 175.250 176.094 -0.517 0.000 1.045 102 V CA -0.765 61.342 62.300 -0.321 0.000 0.905 102 V CB 1.797 33.369 31.823 -0.418 0.000 0.997 102 V HN 0.693 nan 8.190 nan 0.000 0.436 103 H N 4.207 123.182 119.070 -0.158 0.000 2.689 103 H HA 0.463 5.019 4.556 0.000 0.000 0.346 103 H C 0.699 175.944 175.328 -0.138 0.000 1.037 103 H CA -0.512 55.465 56.048 -0.120 0.000 1.234 103 H CB 2.394 32.109 29.762 -0.077 0.000 1.572 103 H HN 0.492 nan 8.280 nan 0.000 0.524 104 I N 1.255 121.828 120.570 0.005 0.000 2.163 104 I HA -0.191 3.980 4.170 0.000 0.000 0.243 104 I C 1.432 177.574 176.117 0.041 0.000 1.085 104 I CA 1.382 62.688 61.300 0.011 0.000 1.347 104 I CB 0.055 38.101 38.000 0.077 0.000 1.044 104 I HN 0.511 nan 8.210 nan 0.000 0.408 105 T N -2.195 112.388 114.554 0.050 0.000 2.948 105 T HA 0.189 4.539 4.350 0.000 0.000 0.285 105 T C -0.087 174.603 174.700 -0.016 0.000 1.019 105 T CA -0.819 61.295 62.100 0.022 0.000 1.013 105 T CB 1.510 70.389 68.868 0.019 0.000 1.117 105 T HN 0.182 nan 8.240 nan 0.000 0.533 106 N N 1.342 120.020 118.700 -0.035 0.000 2.482 106 N HA 0.181 4.921 4.740 0.000 0.000 0.242 106 N C 1.688 177.091 175.510 -0.178 0.000 1.100 106 N CA -0.563 52.438 53.050 -0.082 0.000 0.946 106 N CB 0.674 39.143 38.487 -0.030 0.000 1.227 106 N HN 0.611 nan 8.380 nan 0.000 0.508 107 V N 1.576 121.291 119.914 -0.331 0.000 2.439 107 V HA -0.296 3.824 4.120 0.000 0.000 0.253 107 V C 1.619 177.435 176.094 -0.463 0.000 1.074 107 V CA 1.407 63.448 62.300 -0.432 0.000 1.076 107 V CB -0.960 30.476 31.823 -0.645 0.000 0.664 107 V HN 0.755 nan 8.190 nan 0.000 0.461 108 H N 0.059 118.971 119.070 -0.262 0.000 2.561 108 H HA -0.029 4.527 4.556 0.000 0.000 0.278 108 H C 2.147 177.318 175.328 -0.261 0.000 1.014 108 H CA 1.634 57.378 56.048 -0.507 0.000 1.211 108 H CB 0.009 29.497 29.762 -0.457 0.000 1.365 108 H HN 0.588 nan 8.280 nan 0.000 0.594 109 Q N 0.154 119.906 119.800 -0.080 0.000 2.392 109 Q HA 0.087 4.427 4.340 0.000 0.000 0.203 109 Q C 0.703 176.710 176.000 0.011 0.000 0.917 109 Q CA 0.060 55.853 55.803 -0.016 0.000 0.939 109 Q CB 0.611 29.329 28.738 -0.033 0.000 1.063 109 Q HN 0.335 nan 8.270 nan 0.000 0.516 110 R N -0.448 120.064 120.500 0.020 0.000 2.936 110 R HA 0.298 4.639 4.340 0.000 0.000 0.218 110 R C -0.550 175.662 176.300 -0.146 0.000 1.528 110 R CA -0.833 55.221 56.100 -0.076 0.000 1.005 110 R CB 0.430 30.631 30.300 -0.165 0.000 2.099 110 R HN -0.017 nan 8.270 nan 0.000 0.527 111 E N 1.671 121.651 120.200 -0.367 0.000 2.415 111 E HA -0.002 4.348 4.350 0.000 0.000 0.262 111 E C -1.900 174.230 176.600 -0.784 0.000 1.038 111 E CA -0.942 55.166 56.400 -0.486 0.000 0.921 111 E CB 0.246 29.614 29.700 -0.553 0.000 0.950 111 E HN 0.256 nan 8.360 nan 0.000 0.438 112 P HA -0.202 nan 4.420 nan 0.000 0.218 112 P C 0.743 177.695 177.300 -0.580 0.000 1.146 112 P CA 1.030 63.543 63.100 -0.977 0.000 0.813 112 P CB -0.054 31.406 31.700 -0.399 0.000 0.778 113 F N -0.822 118.921 119.950 -0.344 0.000 2.451 113 F HA 0.033 4.560 4.527 0.000 0.000 0.299 113 F C 1.597 177.166 175.800 -0.385 0.000 1.101 113 F CA 0.624 58.469 58.000 -0.259 0.000 1.436 113 F CB -1.069 37.823 39.000 -0.180 0.000 1.074 113 F HN -0.230 nan 8.300 nan 0.000 0.553 114 R N -0.225 119.761 120.500 -0.858 0.000 2.310 114 R HA 0.079 4.419 4.340 0.000 0.000 0.202 114 R C 1.304 177.446 176.300 -0.264 0.000 0.933 114 R CA 0.534 56.090 56.100 -0.908 0.000 1.054 114 R CB -0.602 29.227 30.300 -0.787 0.000 0.985 114 R HN 0.570 nan 8.270 nan 0.000 0.489 115 H N -0.579 118.336 119.070 -0.258 0.000 2.512 115 H HA 0.050 4.606 4.556 0.000 0.000 0.279 115 H C 0.312 175.660 175.328 0.034 0.000 0.999 115 H CA -0.024 55.989 56.048 -0.057 0.000 1.283 115 H CB 0.469 30.240 29.762 0.015 0.000 1.421 115 H HN -0.030 nan 8.280 nan 0.000 0.554 116 Q N 1.191 121.070 119.800 0.131 0.000 2.259 116 Q HA 0.232 4.572 4.340 0.000 0.000 0.249 116 Q C -0.596 175.500 176.000 0.159 0.000 0.914 116 Q CA -0.320 55.537 55.803 0.090 0.000 0.904 116 Q CB 1.835 30.579 28.738 0.011 0.000 1.213 116 Q HN 0.119 nan 8.270 nan 0.000 0.428 117 S N 1.867 117.601 115.700 0.056 0.000 2.571 117 S HA 0.376 4.846 4.470 0.000 0.000 0.284 117 S C -0.717 173.843 174.600 -0.068 0.000 1.128 117 S CA -0.576 57.667 58.200 0.073 0.000 0.970 117 S CB 0.462 63.761 63.200 0.165 0.000 1.039 117 S HN 0.627 nan 8.310 nan 0.000 0.485 118 Y N 3.828 124.209 120.300 0.135 0.000 2.578 118 Y HA 0.281 4.831 4.550 0.000 0.000 0.297 118 Y C 1.298 177.268 175.900 0.117 0.000 1.176 118 Y CA 0.404 58.568 58.100 0.105 0.000 1.315 118 Y CB -0.145 38.359 38.460 0.074 0.000 1.031 118 Y HN 0.565 nan 8.280 nan 0.000 0.524 119 L N -2.676 118.693 121.223 0.243 0.000 2.445 119 L HA -0.009 4.331 4.340 0.000 0.000 0.207 119 L C 2.226 179.264 176.870 0.281 0.000 1.053 119 L CA 0.355 55.378 54.840 0.304 0.000 0.841 119 L CB -0.517 41.708 42.059 0.276 0.000 1.074 119 L HN -0.107 nan 8.230 nan 0.000 0.479 120 S N 1.141 116.953 115.700 0.187 0.000 2.381 120 S HA -0.253 4.217 4.470 0.000 0.000 0.230 120 S C 1.498 176.132 174.600 0.057 0.000 1.052 120 S CA 2.105 60.373 58.200 0.113 0.000 1.068 120 S CB -0.575 62.691 63.200 0.109 0.000 0.918 120 S HN 0.635 nan 8.310 nan 0.000 0.448 121 D N 0.113 120.558 120.400 0.074 0.000 2.363 121 D HA -0.055 4.586 4.640 0.000 0.000 0.220 121 D C 1.255 177.567 176.300 0.020 0.000 0.994 121 D CA 0.633 54.657 54.000 0.041 0.000 0.890 121 D CB -0.029 40.802 40.800 0.051 0.000 0.906 121 D HN 0.266 nan 8.370 nan 0.000 0.530 122 K N 0.067 120.487 120.400 0.033 0.000 2.380 122 K HA 0.310 4.630 4.320 0.000 0.000 0.198 122 K C 0.812 177.216 176.600 -0.328 0.000 1.070 122 K CA -0.096 56.180 56.287 -0.018 0.000 1.040 122 K CB 1.209 33.803 32.500 0.158 0.000 0.903 122 K HN 0.141 nan 8.250 nan 0.000 0.549 123 A N 1.097 123.635 122.820 -0.472 0.000 2.448 123 A HA 0.124 4.445 4.320 0.000 0.000 0.239 123 A C 1.637 178.891 177.584 -0.551 0.000 1.080 123 A CA -0.072 51.401 52.037 -0.941 0.000 0.779 123 A CB 0.419 19.148 19.000 -0.451 0.000 1.026 123 A HN -0.073 nan 8.150 nan 0.000 0.499 124 V N 0.662 120.249 119.914 -0.544 0.000 2.346 124 V HA 0.207 4.327 4.120 0.000 0.000 0.244 124 V C 1.316 177.288 176.094 -0.204 0.000 1.037 124 V CA 2.224 64.375 62.300 -0.248 0.000 1.029 124 V CB -0.792 30.968 31.823 -0.105 0.000 0.663 124 V HN 1.141 nan 8.190 nan 0.000 0.454 125 A N -1.146 121.533 122.820 -0.234 0.000 2.569 125 A HA 0.752 5.072 4.320 0.000 0.000 0.290 125 A C -1.506 176.005 177.584 -0.122 0.000 1.136 125 A CA -0.402 51.519 52.037 -0.194 0.000 0.710 125 A CB 2.122 20.953 19.000 -0.281 0.000 1.303 125 A HN 0.007 nan 8.150 nan 0.000 0.413 126 V N 1.099 120.968 119.914 -0.074 0.000 2.482 126 V HA 0.417 4.537 4.120 0.000 0.000 0.295 126 V C -0.902 175.186 176.094 -0.010 0.000 1.026 126 V CA -0.013 62.282 62.300 -0.008 0.000 0.856 126 V CB 1.079 32.938 31.823 0.059 0.000 1.001 126 V HN 0.654 nan 8.190 nan 0.000 0.424 127 I N 5.116 125.670 120.570 -0.028 0.000 2.336 127 I HA 0.623 4.793 4.170 0.000 0.000 0.292 127 I C -0.113 176.011 176.117 0.011 0.000 0.991 127 I CA -0.218 61.061 61.300 -0.035 0.000 1.227 127 I CB 1.409 39.350 38.000 -0.098 0.000 1.366 127 I HN 0.825 nan 8.210 nan 0.000 0.466 128 C N 4.126 123.453 119.300 0.045 0.000 2.607 128 C HA 0.814 5.274 4.460 0.000 0.000 0.350 128 C C 0.583 175.596 174.990 0.039 0.000 1.101 128 C CA 0.158 59.223 59.018 0.079 0.000 1.282 128 C CB 0.537 28.366 27.740 0.148 0.000 1.825 128 C HN 1.191 nan 8.230 nan 0.000 0.460 129 G N 3.204 112.021 108.800 0.028 0.000 2.154 129 G HA2 -0.134 3.826 3.960 0.000 0.000 0.186 129 G HA3 -0.134 3.826 3.960 0.000 0.000 0.186 129 G C -0.253 174.670 174.900 0.039 0.000 1.000 129 G CA 0.267 45.381 45.100 0.024 0.000 0.664 129 G HN 1.417 nan 8.290 nan 0.000 0.513 130 L N 1.671 122.918 121.223 0.041 0.000 2.928 130 L HA 0.599 4.940 4.340 0.000 0.000 0.246 130 L C 1.639 178.580 176.870 0.119 0.000 1.239 130 L CA 1.266 56.159 54.840 0.087 0.000 1.035 130 L CB -0.289 41.818 42.059 0.081 0.000 1.360 130 L HN 1.344 nan 8.230 nan 0.000 0.529 131 G N -0.650 108.200 108.800 0.083 0.000 2.581 131 G HA2 -0.352 3.609 3.960 0.000 0.000 0.289 131 G HA3 -0.352 3.609 3.960 0.000 0.000 0.289 131 G C 0.950 175.914 174.900 0.107 0.000 1.303 131 G CA -0.048 45.110 45.100 0.096 0.000 0.931 131 G HN 0.027 nan 8.290 nan 0.000 0.555 132 V N -0.039 119.974 119.914 0.165 0.000 2.469 132 V HA -0.172 3.948 4.120 0.000 0.000 0.251 132 V C 2.300 178.573 176.094 0.298 0.000 1.064 132 V CA 2.878 65.335 62.300 0.261 0.000 1.066 132 V CB -0.881 31.077 31.823 0.225 0.000 0.667 132 V HN 0.662 nan 8.190 nan 0.000 0.461 133 Y N 1.862 122.220 120.300 0.097 0.000 2.365 133 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 133 Y C 2.115 178.047 175.900 0.054 0.000 1.162 133 Y CA 1.150 59.297 58.100 0.078 0.000 1.260 133 Y CB -0.898 37.592 38.460 0.048 0.000 0.976 133 Y HN 0.236 nan 8.280 nan 0.000 0.548 134 G N -0.440 108.315 108.800 -0.075 0.000 2.574 134 G HA2 -0.381 3.580 3.960 0.000 0.000 0.220 134 G HA3 -0.381 3.580 3.960 0.000 0.000 0.220 134 G C 1.412 176.171 174.900 -0.235 0.000 1.173 134 G CA 1.534 46.491 45.100 -0.238 0.000 0.772 134 G HN 0.507 nan 8.290 nan 0.000 0.585 135 Y N 1.165 121.432 120.300 -0.055 0.000 2.128 135 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 135 Y C 3.398 179.257 175.900 -0.068 0.000 1.154 135 Y CA 1.712 59.791 58.100 -0.036 0.000 1.149 135 Y CB -1.020 37.442 38.460 0.003 0.000 0.976 135 Y HN 0.153 nan 8.280 nan 0.000 0.505 136 T N -0.158 114.437 114.554 0.068 0.000 2.708 136 T HA -0.205 4.146 4.350 0.000 0.000 0.266 136 T C 2.232 176.857 174.700 -0.125 0.000 1.037 136 T CA 1.360 63.464 62.100 0.006 0.000 1.146 136 T CB -0.707 68.216 68.868 0.092 0.000 0.865 136 T HN 0.442 nan 8.240 nan 0.000 0.435 137 A N 1.700 124.294 122.820 -0.377 0.000 1.858 137 A HA 0.141 4.461 4.320 0.000 0.000 0.216 137 A C 2.705 180.226 177.584 -0.106 0.000 1.190 137 A CA 1.960 53.806 52.037 -0.319 0.000 0.617 137 A CB -1.350 17.342 19.000 -0.513 0.000 0.827 137 A HN 0.497 nan 8.150 nan 0.000 0.443 138 A N 0.081 122.848 122.820 -0.088 0.000 1.896 138 A HA -0.241 4.080 4.320 0.000 0.000 0.220 138 A C 2.148 179.750 177.584 0.031 0.000 1.206 138 A CA 1.998 54.038 52.037 0.006 0.000 0.647 138 A CB -0.810 18.213 19.000 0.038 0.000 0.828 138 A HN 0.543 nan 8.150 nan 0.000 0.455 139 I N -1.023 119.561 120.570 0.025 0.000 2.252 139 I HA -0.199 3.971 4.170 0.000 0.000 0.245 139 I C 2.552 178.649 176.117 -0.033 0.000 1.102 139 I CA 1.229 62.531 61.300 0.003 0.000 1.385 139 I CB -0.400 37.621 38.000 0.035 0.000 1.064 139 I HN 0.255 nan 8.210 nan 0.000 0.414 140 E N 0.408 120.600 120.200 -0.012 0.000 2.070 140 E HA -0.282 4.068 4.350 0.000 0.000 0.197 140 E C 2.000 178.577 176.600 -0.040 0.000 1.004 140 E CA 1.657 58.048 56.400 -0.016 0.000 0.805 140 E CB -0.522 29.185 29.700 0.011 0.000 0.744 140 E HN 0.542 nan 8.360 nan 0.000 0.451 141 Y N 0.843 121.070 120.300 -0.122 0.000 2.145 141 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 141 Y C 2.195 177.928 175.900 -0.278 0.000 1.145 141 Y CA 1.785 59.805 58.100 -0.133 0.000 1.148 141 Y CB -0.571 37.832 38.460 -0.096 0.000 0.981 141 Y HN 0.032 nan 8.280 nan 0.000 0.507 142 A N 0.729 123.331 122.820 -0.363 0.000 1.859 142 A HA -0.264 4.056 4.320 0.000 0.000 0.218 142 A C 2.186 179.488 177.584 -0.470 0.000 1.209 142 A CA 2.328 53.821 52.037 -0.907 0.000 0.639 142 A CB -1.458 17.124 19.000 -0.696 0.000 0.835 142 A HN 0.544 nan 8.150 nan 0.000 0.450 143 L N -0.760 120.316 121.223 -0.244 0.000 2.551 143 L HA -0.150 4.190 4.340 0.000 0.000 0.230 143 L C 0.968 177.765 176.870 -0.123 0.000 1.163 143 L CA 1.085 55.847 54.840 -0.131 0.000 0.826 143 L CB -0.589 41.425 42.059 -0.075 0.000 0.943 143 L HN 0.472 nan 8.230 nan 0.000 0.452 144 N N -1.919 116.667 118.700 -0.190 0.000 2.275 144 N HA 0.053 4.793 4.740 0.000 0.000 0.236 144 N C -0.536 174.862 175.510 -0.187 0.000 1.154 144 N CA -0.280 52.664 53.050 -0.177 0.000 0.866 144 N CB 0.501 38.866 38.487 -0.202 0.000 1.093 144 N HN 0.167 nan 8.380 nan 0.000 0.515 145 Y N 1.751 121.873 120.300 -0.296 0.000 2.330 145 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 145 Y C -0.184 175.669 175.900 -0.078 0.000 1.036 145 Y CA -1.073 56.883 58.100 -0.240 0.000 1.125 145 Y CB 0.743 39.054 38.460 -0.249 0.000 1.194 145 Y HN 0.025 nan 8.280 nan 0.000 0.469 146 Q N 6.203 125.662 119.800 -0.568 0.000 2.339 146 Q HA -0.041 4.299 4.340 0.000 0.000 0.308 146 Q C -0.039 175.802 176.000 -0.265 0.000 1.097 146 Q CA 0.636 56.186 55.803 -0.422 0.000 1.007 146 Q CB 0.472 28.912 28.738 -0.497 0.000 1.051 146 Q HN 0.798 nan 8.270 nan 0.000 0.381 147 L N 0.000 121.189 121.223 -0.056 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.867 54.840 0.045 0.000 0.813 147 L CB 0.000 42.092 42.059 0.056 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502