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 1dt1_1_A DATA FIRST_RESID 3 DATA SEQUENCE DGAKIYAQCA GCHQQNGQGI PGAFPPLAGH VAEILAKEGG REYLILVLLY DATA SEQUENCE GLQGQIEVKG MKYNGVMSSF AQLKDEEIAA VLNHIATAWG DAKKVKGFKP DATA SEQUENCE FTAEEVKKLR AKKLTPQQVL AERKKLGLK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.264 176.300 -0.060 0.000 2.045 3 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 3 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 4 G N -0.206 108.560 108.800 -0.057 0.000 2.422 4 G HA2 -0.016 3.946 3.960 0.002 0.000 0.218 4 G HA3 -0.016 3.946 3.960 0.002 0.000 0.218 4 G C 1.380 176.104 174.900 -0.293 0.000 1.146 4 G CA 1.848 46.895 45.100 -0.088 0.000 0.769 4 G HN 0.826 nan 8.290 nan 0.000 0.547 5 A N 0.419 123.009 122.820 -0.384 0.000 1.933 5 A HA -0.001 4.320 4.320 0.002 0.000 0.218 5 A C 2.273 179.688 177.584 -0.282 0.000 1.175 5 A CA 2.050 53.688 52.037 -0.664 0.000 0.628 5 A CB -0.339 18.486 19.000 -0.291 0.000 0.814 5 A HN 0.275 nan 8.150 nan 0.000 0.444 6 K N -0.009 120.302 120.400 -0.148 0.000 2.057 6 K HA -0.093 4.228 4.320 0.002 0.000 0.206 6 K C 1.784 178.345 176.600 -0.066 0.000 1.050 6 K CA 1.236 57.477 56.287 -0.076 0.000 0.935 6 K CB -0.373 32.097 32.500 -0.049 0.000 0.715 6 K HN 0.398 nan 8.250 nan 0.000 0.439 7 I N 0.704 121.229 120.570 -0.074 0.000 2.264 7 I HA -0.273 3.898 4.170 0.002 0.000 0.248 7 I C 2.291 178.373 176.117 -0.060 0.000 1.111 7 I CA 1.071 62.338 61.300 -0.056 0.000 1.382 7 I CB -1.505 36.463 38.000 -0.053 0.000 1.060 7 I HN 0.159 nan 8.210 nan 0.000 0.418 8 Y N 2.214 122.392 120.300 -0.204 0.000 2.483 8 Y HA -0.125 4.426 4.550 0.002 0.000 0.291 8 Y C 2.461 178.318 175.900 -0.071 0.000 1.143 8 Y CA 0.916 58.927 58.100 -0.149 0.000 1.289 8 Y CB -0.233 38.093 38.460 -0.222 0.000 0.983 8 Y HN 0.147 nan 8.280 nan 0.000 0.556 9 A N 0.054 122.811 122.820 -0.105 0.000 1.978 9 A HA -0.272 4.050 4.320 0.002 0.000 0.220 9 A C 2.025 179.508 177.584 -0.170 0.000 1.170 9 A CA 1.929 53.896 52.037 -0.117 0.000 0.636 9 A CB -0.603 18.370 19.000 -0.045 0.000 0.810 9 A HN 0.668 nan 8.150 nan 0.000 0.448 10 Q N -1.443 118.268 119.800 -0.147 0.000 2.488 10 Q HA -0.070 4.271 4.340 0.002 0.000 0.211 10 Q C 1.474 177.376 176.000 -0.163 0.000 0.967 10 Q CA 0.987 56.747 55.803 -0.073 0.000 0.926 10 Q CB -0.257 28.513 28.738 0.053 0.000 0.992 10 Q HN 0.833 nan 8.270 nan 0.000 0.506 11 C N -1.521 117.529 119.300 -0.416 0.000 3.097 11 C HA 0.342 4.804 4.460 0.002 0.000 0.335 11 C C 2.449 177.134 174.990 -0.509 0.000 1.283 11 C CA -0.017 58.704 59.018 -0.495 0.000 1.778 11 C CB -0.320 27.019 27.740 -0.669 0.000 2.365 11 C HN 0.522 nan 8.230 nan 0.000 0.627 12 A N 1.677 124.148 122.820 -0.580 0.000 2.015 12 A HA 0.156 4.477 4.320 0.002 0.000 0.219 12 A C 2.311 179.780 177.584 -0.191 0.000 1.163 12 A CA 1.878 53.709 52.037 -0.343 0.000 0.646 12 A CB -1.079 17.818 19.000 -0.171 0.000 0.806 12 A HN 0.537 nan 8.150 nan 0.000 0.448 13 G N -1.076 107.596 108.800 -0.213 0.000 2.450 13 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 13 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 13 G C 1.427 176.126 174.900 -0.335 0.000 1.130 13 G CA 1.504 46.487 45.100 -0.194 0.000 0.760 13 G HN 0.538 nan 8.290 nan 0.000 0.557 14 C N -1.391 117.579 119.300 -0.550 0.000 2.519 14 C HA 0.272 4.733 4.460 0.002 0.000 0.297 14 C C 2.238 176.837 174.990 -0.653 0.000 1.414 14 C CA 0.173 58.497 59.018 -1.157 0.000 1.893 14 C CB -0.685 26.134 27.740 -1.535 0.000 2.134 14 C HN 0.485 nan 8.230 nan 0.000 0.580 15 H N 0.714 119.635 119.070 -0.248 0.000 2.555 15 H HA 0.093 4.651 4.556 0.002 0.000 0.269 15 H C 0.069 175.408 175.328 0.019 0.000 0.988 15 H CA 0.972 56.996 56.048 -0.040 0.000 1.178 15 H CB -0.012 29.770 29.762 0.034 0.000 1.373 15 H HN 0.539 nan 8.280 nan 0.000 0.588 16 Q N -0.822 119.023 119.800 0.075 0.000 3.117 16 Q HA -0.184 4.158 4.340 0.002 0.000 0.025 16 Q C 0.873 177.017 176.000 0.240 0.000 1.677 16 Q CA 0.235 56.095 55.803 0.096 0.000 0.231 16 Q CB -0.508 28.267 28.738 0.062 0.000 1.698 16 Q HN 0.337 nan 8.270 nan 0.000 0.319 17 Q N 1.063 120.990 119.800 0.212 0.000 2.170 17 Q HA -0.121 4.221 4.340 0.002 0.000 0.203 17 Q C 1.315 177.521 176.000 0.343 0.000 0.976 17 Q CA 2.216 58.215 55.803 0.327 0.000 0.858 17 Q CB 0.019 28.880 28.738 0.205 0.000 0.907 17 Q HN 0.615 nan 8.270 nan 0.000 0.433 18 N N -1.746 117.027 118.700 0.122 0.000 2.270 18 N HA 0.107 4.849 4.740 0.002 0.000 0.198 18 N C 0.679 175.735 175.510 -0.756 0.000 1.117 18 N CA 0.721 53.736 53.050 -0.058 0.000 0.845 18 N CB 0.211 38.656 38.487 -0.071 0.000 0.980 18 N HN 0.194 nan 8.380 nan 0.000 0.486 19 G N 0.393 108.812 108.800 -0.635 0.000 2.180 19 G HA2 -0.375 3.586 3.960 0.002 0.000 0.263 19 G HA3 -0.375 3.586 3.960 0.002 0.000 0.263 19 G C 0.623 175.124 174.900 -0.665 0.000 0.989 19 G CA 0.729 45.170 45.100 -1.098 0.000 0.692 19 G HN 0.517 nan 8.290 nan 0.000 0.526 20 Q N -0.508 119.065 119.800 -0.377 0.000 2.360 20 Q HA 0.427 4.769 4.340 0.002 0.000 0.202 20 Q C 1.687 177.658 176.000 -0.047 0.000 0.915 20 Q CA 0.586 56.266 55.803 -0.206 0.000 0.943 20 Q CB 0.392 29.038 28.738 -0.153 0.000 1.064 20 Q HN 1.611 nan 8.270 nan 0.000 0.511 21 G N 1.043 109.856 108.800 0.022 0.000 2.741 21 G HA2 -0.220 3.741 3.960 0.002 0.000 0.222 21 G HA3 -0.220 3.741 3.960 0.002 0.000 0.222 21 G C -0.802 174.192 174.900 0.157 0.000 1.364 21 G CA -0.707 44.477 45.100 0.141 0.000 0.866 21 G HN 0.135 nan 8.290 nan 0.000 0.555 22 I N 1.238 121.947 120.570 0.233 0.000 2.466 22 I HA 0.371 4.542 4.170 0.002 0.000 0.289 22 I C -2.227 173.974 176.117 0.140 0.000 1.026 22 I CA -2.174 59.221 61.300 0.159 0.000 1.078 22 I CB 1.797 39.892 38.000 0.158 0.000 1.249 22 I HN 0.205 nan 8.210 nan 0.000 0.429 23 P HA 0.167 nan 4.420 nan 0.000 0.264 23 P C 0.970 178.205 177.300 -0.108 0.000 1.193 23 P CA 0.805 63.920 63.100 0.026 0.000 0.763 23 P CB 0.603 32.290 31.700 -0.021 0.000 0.810 24 G N 2.699 111.286 108.800 -0.356 0.000 2.347 24 G HA2 -0.355 3.607 3.960 0.002 0.000 0.247 24 G HA3 -0.355 3.607 3.960 0.002 0.000 0.247 24 G C 0.965 175.692 174.900 -0.288 0.000 1.037 24 G CA 0.602 45.405 45.100 -0.495 0.000 0.622 24 G HN 0.710 nan 8.290 nan 0.000 0.521 25 A N -0.855 121.879 122.820 -0.144 0.000 1.983 25 A HA 0.756 5.078 4.320 0.002 0.000 0.207 25 A C 0.380 177.763 177.584 -0.336 0.000 1.412 25 A CA 1.161 52.942 52.037 -0.428 0.000 0.750 25 A CB 0.386 18.845 19.000 -0.902 0.000 1.047 25 A HN 0.673 nan 8.150 nan 0.000 0.504 26 F N 0.883 120.959 119.950 0.209 0.000 2.499 26 F HA 0.480 5.008 4.527 0.002 0.000 0.333 26 F C -2.678 173.100 175.800 -0.038 0.000 1.138 26 F CA -3.527 54.471 58.000 -0.004 0.000 0.945 26 F CB 1.383 40.275 39.000 -0.181 0.000 1.181 26 F HN -0.044 nan 8.300 nan 0.000 0.435 27 P HA 0.115 nan 4.420 nan 0.000 0.269 27 P C -2.581 174.723 177.300 0.006 0.000 1.209 27 P CA -1.209 61.575 63.100 -0.526 0.000 0.776 27 P CB 0.027 31.373 31.700 -0.590 0.000 0.876 28 P HA 0.119 nan 4.420 nan 0.000 0.271 28 P C 0.431 177.754 177.300 0.038 0.000 1.218 28 P CA 0.133 63.234 63.100 0.001 0.000 0.780 28 P CB 0.961 32.641 31.700 -0.034 0.000 0.901 29 L N 1.299 122.488 121.223 -0.057 0.000 2.349 29 L HA 0.188 4.530 4.340 0.002 0.000 0.200 29 L C 1.431 178.290 176.870 -0.019 0.000 1.064 29 L CA 0.253 55.074 54.840 -0.032 0.000 0.821 29 L CB -0.813 41.224 42.059 -0.037 0.000 1.027 29 L HN 0.319 nan 8.230 nan 0.000 0.476 30 A N 0.627 123.273 122.820 -0.290 0.000 2.548 30 A HA 0.350 4.672 4.320 0.002 0.000 0.247 30 A C 1.388 178.962 177.584 -0.018 0.000 1.067 30 A CA 0.813 52.752 52.037 -0.164 0.000 0.757 30 A CB -0.457 18.220 19.000 -0.539 0.000 0.996 30 A HN 0.670 nan 8.150 nan 0.000 0.504 31 G N 1.186 110.025 108.800 0.064 0.000 2.245 31 G HA2 -0.347 3.614 3.960 0.002 0.000 0.264 31 G HA3 -0.347 3.614 3.960 0.002 0.000 0.264 31 G C 0.820 175.788 174.900 0.113 0.000 0.985 31 G CA 1.500 46.639 45.100 0.065 0.000 0.625 31 G HN 1.570 nan 8.290 nan 0.000 0.536 32 H N -0.216 118.854 119.070 -0.000 0.000 2.681 32 H HA 0.466 5.023 4.556 0.001 0.000 0.268 32 H C 2.384 177.725 175.328 0.023 0.000 0.967 32 H CA 1.362 57.414 56.048 0.006 0.000 1.233 32 H CB 0.066 29.822 29.762 -0.010 0.000 1.445 32 H HN 0.204 nan 8.280 nan 0.000 0.494 33 V N 1.058 120.921 119.914 -0.084 0.000 2.392 33 V HA -0.268 3.853 4.120 0.002 0.000 0.249 33 V C 2.693 178.737 176.094 -0.084 0.000 1.059 33 V CA 1.767 63.994 62.300 -0.121 0.000 1.051 33 V CB -1.283 30.521 31.823 -0.032 0.000 0.658 33 V HN 0.642 nan 8.190 nan 0.000 0.455 34 A N -0.386 122.406 122.820 -0.048 0.000 1.908 34 A HA -0.290 4.031 4.320 0.002 0.000 0.218 34 A C 2.165 179.738 177.584 -0.018 0.000 1.181 34 A CA 2.081 54.095 52.037 -0.037 0.000 0.627 34 A CB -0.514 18.472 19.000 -0.023 0.000 0.818 34 A HN 0.639 nan 8.150 nan 0.000 0.445 35 E N -0.511 119.683 120.200 -0.010 0.000 2.118 35 E HA -0.172 4.180 4.350 0.002 0.000 0.195 35 E C 1.856 178.447 176.600 -0.014 0.000 0.992 35 E CA 1.346 57.757 56.400 0.019 0.000 0.804 35 E CB -0.266 29.503 29.700 0.116 0.000 0.741 35 E HN 0.738 nan 8.360 nan 0.000 0.458 36 I N 0.612 121.133 120.570 -0.082 0.000 2.277 36 I HA -0.224 3.947 4.170 0.002 0.000 0.243 36 I C 2.220 178.356 176.117 0.031 0.000 1.094 36 I CA 0.723 62.000 61.300 -0.038 0.000 1.393 36 I CB -0.100 37.867 38.000 -0.055 0.000 1.078 36 I HN 0.091 nan 8.210 nan 0.000 0.417 37 L N 0.712 121.957 121.223 0.037 0.000 2.191 37 L HA -0.189 4.153 4.340 0.002 0.000 0.212 37 L C 2.721 179.619 176.870 0.048 0.000 1.103 37 L CA 1.067 55.949 54.840 0.070 0.000 0.769 37 L CB -0.648 41.448 42.059 0.063 0.000 0.908 37 L HN 0.247 nan 8.230 nan 0.000 0.438 38 A N -0.887 121.949 122.820 0.027 0.000 2.067 38 A HA -0.069 4.252 4.320 0.002 0.000 0.219 38 A C 1.042 178.639 177.584 0.022 0.000 1.158 38 A CA 0.972 53.023 52.037 0.023 0.000 0.661 38 A CB -0.169 18.841 19.000 0.017 0.000 0.801 38 A HN 0.086 nan 8.150 nan 0.000 0.452 39 K N 1.009 121.423 120.400 0.023 0.000 2.174 39 K HA 0.235 4.556 4.320 0.002 0.000 0.275 39 K C -0.204 176.412 176.600 0.027 0.000 1.015 39 K CA -0.433 55.865 56.287 0.018 0.000 0.933 39 K CB 0.800 33.302 32.500 0.003 0.000 1.025 39 K HN 0.445 nan 8.250 nan 0.000 0.463 40 E N 0.282 120.495 120.200 0.021 0.000 2.406 40 E HA 0.109 4.460 4.350 0.002 0.000 0.258 40 E C 0.610 177.231 176.600 0.035 0.000 1.043 40 E CA 0.873 57.288 56.400 0.025 0.000 0.929 40 E CB -0.168 29.542 29.700 0.017 0.000 0.969 40 E HN 0.754 nan 8.360 nan 0.000 0.462 41 G N 2.903 111.734 108.800 0.052 0.000 2.176 41 G HA2 -0.286 3.676 3.960 0.002 0.000 0.232 41 G HA3 -0.286 3.676 3.960 0.002 0.000 0.232 41 G C 0.886 175.861 174.900 0.125 0.000 0.986 41 G CA 0.206 45.354 45.100 0.079 0.000 0.643 41 G HN 0.780 nan 8.290 nan 0.000 0.522 42 G N 0.987 109.854 108.800 0.112 0.000 2.418 42 G HA2 -0.061 3.900 3.960 0.002 0.000 0.217 42 G HA3 -0.061 3.900 3.960 0.002 0.000 0.217 42 G C 1.685 176.727 174.900 0.237 0.000 1.158 42 G CA 1.740 46.938 45.100 0.163 0.000 0.771 42 G HN 0.966 nan 8.290 nan 0.000 0.545 43 R N 0.396 121.014 120.500 0.197 0.000 2.090 43 R HA 0.071 4.412 4.340 0.002 0.000 0.228 43 R C 2.055 178.544 176.300 0.315 0.000 1.110 43 R CA 1.581 57.856 56.100 0.292 0.000 0.973 43 R CB -0.416 29.934 30.300 0.083 0.000 0.869 43 R HN 0.207 nan 8.270 nan 0.000 0.440 44 E N 0.829 121.156 120.200 0.211 0.000 2.085 44 E HA -0.220 4.131 4.350 0.002 0.000 0.194 44 E C 1.674 178.389 176.600 0.191 0.000 0.994 44 E CA 1.592 58.103 56.400 0.186 0.000 0.801 44 E CB -0.611 29.177 29.700 0.147 0.000 0.743 44 E HN 0.501 nan 8.360 nan 0.000 0.453 45 Y N 0.985 121.349 120.300 0.107 0.000 2.165 45 Y HA -0.188 4.363 4.550 0.003 0.000 0.286 45 Y C 1.786 177.731 175.900 0.075 0.000 1.155 45 Y CA 1.456 59.609 58.100 0.089 0.000 1.164 45 Y CB -0.302 38.200 38.460 0.070 0.000 0.978 45 Y HN -0.011 nan 8.280 nan 0.000 0.513 46 L N -0.278 120.910 121.223 -0.059 0.000 2.079 46 L HA -0.257 4.084 4.340 0.002 0.000 0.210 46 L C 2.451 179.179 176.870 -0.236 0.000 1.081 46 L CA 1.630 56.347 54.840 -0.205 0.000 0.752 46 L CB -0.579 41.461 42.059 -0.031 0.000 0.896 46 L HN 0.299 nan 8.230 nan 0.000 0.433 47 I N -0.441 120.064 120.570 -0.108 0.000 2.252 47 I HA -0.299 3.872 4.170 0.002 0.000 0.245 47 I C 2.383 178.411 176.117 -0.148 0.000 1.102 47 I CA 1.217 62.445 61.300 -0.119 0.000 1.385 47 I CB -0.223 37.778 38.000 0.001 0.000 1.064 47 I HN 0.205 nan 8.210 nan 0.000 0.414 48 L N -0.150 121.018 121.223 -0.092 0.000 2.083 48 L HA -0.194 4.148 4.340 0.002 0.000 0.209 48 L C 2.589 179.405 176.870 -0.090 0.000 1.083 48 L CA 0.912 55.747 54.840 -0.008 0.000 0.752 48 L CB -0.693 41.450 42.059 0.139 0.000 0.899 48 L HN 0.095 nan 8.230 nan 0.000 0.433 49 V N -0.176 119.580 119.914 -0.264 0.000 2.343 49 V HA -0.283 3.838 4.120 0.002 0.000 0.247 49 V C 2.381 178.415 176.094 -0.099 0.000 1.051 49 V CA 1.598 63.772 62.300 -0.211 0.000 1.036 49 V CB -0.342 31.278 31.823 -0.339 0.000 0.654 49 V HN 0.261 nan 8.190 nan 0.000 0.451 50 L N -1.054 120.074 121.223 -0.158 0.000 2.109 50 L HA -0.058 4.284 4.340 0.002 0.000 0.207 50 L C 2.154 178.967 176.870 -0.096 0.000 1.086 50 L CA 1.641 56.420 54.840 -0.101 0.000 0.760 50 L CB -0.540 41.415 42.059 -0.173 0.000 0.910 50 L HN 0.222 nan 8.230 nan 0.000 0.437 51 L N -2.423 118.621 121.223 -0.298 0.000 2.109 51 L HA -0.176 4.165 4.340 0.002 0.000 0.207 51 L C 1.340 177.861 176.870 -0.582 0.000 1.086 51 L CA 1.074 55.553 54.840 -0.603 0.000 0.760 51 L CB -0.159 41.170 42.059 -1.216 0.000 0.910 51 L HN 0.291 nan 8.230 nan 0.000 0.437 52 Y N -1.236 119.082 120.300 0.030 0.000 2.563 52 Y HA 0.457 5.008 4.550 0.002 0.000 0.250 52 Y C 1.148 177.072 175.900 0.041 0.000 1.126 52 Y CA -0.118 58.000 58.100 0.030 0.000 1.231 52 Y CB 0.157 38.632 38.460 0.025 0.000 1.288 52 Y HN 0.103 nan 8.280 nan 0.000 0.537 53 G N 1.165 110.058 108.800 0.154 0.000 2.728 53 G HA2 0.002 3.963 3.960 0.002 0.000 0.294 53 G HA3 0.002 3.963 3.960 0.002 0.000 0.294 53 G C -1.681 173.300 174.900 0.135 0.000 1.342 53 G CA -0.384 44.802 45.100 0.143 0.000 0.866 53 G HN 0.270 nan 8.290 nan 0.000 0.534 54 L N -0.135 121.169 121.223 0.135 0.000 2.556 54 L HA 0.832 5.174 4.340 0.002 0.000 0.257 54 L C -0.407 176.544 176.870 0.136 0.000 0.955 54 L CA 0.025 54.952 54.840 0.145 0.000 0.850 54 L CB 1.943 44.096 42.059 0.158 0.000 1.398 54 L HN 1.441 nan 8.230 nan 0.000 0.412 55 Q N 3.158 123.036 119.800 0.129 0.000 2.565 55 Q HA 0.886 5.227 4.340 0.002 0.000 0.294 55 Q C -0.474 175.592 176.000 0.110 0.000 1.005 55 Q CA -0.598 55.272 55.803 0.112 0.000 0.771 55 Q CB 2.372 31.163 28.738 0.088 0.000 1.486 55 Q HN 1.465 nan 8.270 nan 0.000 0.422 56 G N 0.516 109.374 108.800 0.096 0.000 2.619 56 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 56 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 56 G C -1.352 173.605 174.900 0.095 0.000 1.256 56 G CA -0.354 44.797 45.100 0.085 0.000 0.826 56 G HN 0.818 nan 8.290 nan 0.000 0.619 57 Q N -0.228 119.618 119.800 0.077 0.000 2.296 57 Q HA 0.586 4.927 4.340 0.002 0.000 0.262 57 Q C 0.717 176.773 176.000 0.093 0.000 0.981 57 Q CA -0.142 55.709 55.803 0.080 0.000 0.905 57 Q CB 0.331 29.099 28.738 0.051 0.000 1.186 57 Q HN 1.009 nan 8.270 nan 0.000 0.399 58 I N -0.592 120.055 120.570 0.129 0.000 3.174 58 I HA 0.658 4.830 4.170 0.002 0.000 0.313 58 I C -1.249 174.966 176.117 0.163 0.000 1.155 58 I CA -1.137 60.242 61.300 0.133 0.000 0.977 58 I CB 2.403 40.492 38.000 0.148 0.000 1.248 58 I HN 0.567 nan 8.210 nan 0.000 0.453 59 E N 2.106 122.384 120.200 0.130 0.000 2.222 59 E HA 0.695 5.046 4.350 0.002 0.000 0.267 59 E C -1.904 174.750 176.600 0.090 0.000 0.884 59 E CA -0.805 55.672 56.400 0.128 0.000 0.764 59 E CB 2.675 32.415 29.700 0.066 0.000 1.169 59 E HN 0.568 nan 8.360 nan 0.000 0.413 60 V N 5.669 125.648 119.914 0.109 0.000 2.524 60 V HA 0.243 4.364 4.120 0.002 0.000 0.297 60 V C -0.477 175.595 176.094 -0.036 0.000 1.035 60 V CA -0.926 61.297 62.300 -0.128 0.000 0.867 60 V CB 1.707 33.272 31.823 -0.429 0.000 1.004 60 V HN 0.806 nan 8.190 nan 0.000 0.426 61 K N 3.550 123.909 120.400 -0.067 0.000 3.148 61 K HA -0.241 4.080 4.320 0.002 0.000 0.267 61 K C 1.117 177.723 176.600 0.010 0.000 0.996 61 K CA 0.864 57.143 56.287 -0.014 0.000 0.737 61 K CB -1.599 30.893 32.500 -0.015 0.000 1.308 61 K HN 1.794 nan 8.250 nan 0.000 0.470 62 G N -0.554 108.254 108.800 0.013 0.000 2.189 62 G HA2 -0.343 3.619 3.960 0.002 0.000 0.267 62 G HA3 -0.343 3.619 3.960 0.002 0.000 0.267 62 G C 0.203 175.103 174.900 -0.000 0.000 0.975 62 G CA 0.922 46.027 45.100 0.008 0.000 0.644 62 G HN 0.363 nan 8.290 nan 0.000 0.537 63 M N -0.624 118.986 119.600 0.016 0.000 2.472 63 M HA 0.568 5.050 4.480 0.002 0.000 0.331 63 M C -0.044 176.206 176.300 -0.084 0.000 1.170 63 M CA -0.878 54.387 55.300 -0.059 0.000 1.009 63 M CB 1.853 34.396 32.600 -0.095 0.000 1.672 63 M HN -0.109 nan 8.290 nan 0.000 0.453 64 K N 1.658 121.938 120.400 -0.199 0.000 2.172 64 K HA 0.517 4.839 4.320 0.002 0.000 0.276 64 K C -1.414 174.946 176.600 -0.399 0.000 1.013 64 K CA -0.037 56.162 56.287 -0.147 0.000 0.913 64 K CB 0.640 33.087 32.500 -0.089 0.000 1.055 64 K HN 0.345 nan 8.250 nan 0.000 0.461 65 Y N 0.541 120.835 120.300 -0.010 0.000 2.468 65 Y HA 0.385 4.935 4.550 0.001 0.000 0.342 65 Y C 0.376 176.281 175.900 0.009 0.000 1.021 65 Y CA -0.723 57.374 58.100 -0.005 0.000 1.079 65 Y CB 1.891 40.365 38.460 0.022 0.000 1.226 65 Y HN 0.623 nan 8.280 nan 0.000 0.460 66 N N 0.573 119.350 118.700 0.128 0.000 2.636 66 N HA 0.374 5.115 4.740 0.002 0.000 0.287 66 N C -0.459 175.098 175.510 0.078 0.000 1.817 66 N CA -0.173 52.927 53.050 0.083 0.000 0.842 66 N CB 0.216 38.720 38.487 0.029 0.000 1.353 66 N HN 0.894 nan 8.380 nan 0.000 0.500 67 G N -0.463 108.408 108.800 0.118 0.000 3.119 67 G HA2 0.681 4.642 3.960 0.002 0.000 0.206 67 G HA3 0.681 4.642 3.960 0.002 0.000 0.206 67 G C -1.196 173.775 174.900 0.119 0.000 1.313 67 G CA -0.338 44.826 45.100 0.106 0.000 1.010 67 G HN 0.055 nan 8.290 nan 0.000 0.578 68 V N 0.419 120.410 119.914 0.129 0.000 2.686 68 V HA 0.555 4.676 4.120 0.002 0.000 0.306 68 V C -0.522 175.660 176.094 0.146 0.000 1.065 68 V CA -0.455 61.918 62.300 0.122 0.000 0.894 68 V CB 1.731 33.609 31.823 0.091 0.000 1.004 68 V HN 0.790 nan 8.190 nan 0.000 0.424 69 M N 3.874 123.564 119.600 0.150 0.000 2.294 69 M HA 0.601 5.082 4.480 0.002 0.000 0.335 69 M C 0.281 176.668 176.300 0.145 0.000 1.079 69 M CA -0.153 55.251 55.300 0.173 0.000 0.982 69 M CB 1.831 34.557 32.600 0.210 0.000 1.651 69 M HN 0.833 nan 8.290 nan 0.000 0.437 70 S N 3.203 118.973 115.700 0.117 0.000 2.608 70 S HA 0.276 4.748 4.470 0.002 0.000 0.261 70 S C 0.038 174.667 174.600 0.047 0.000 1.314 70 S CA -0.346 57.864 58.200 0.017 0.000 0.992 70 S CB 1.021 64.142 63.200 -0.132 0.000 0.935 70 S HN 0.841 nan 8.310 nan 0.000 0.564 71 S N 0.972 116.663 115.700 -0.016 0.000 2.576 71 S HA 0.354 4.825 4.470 0.002 0.000 0.276 71 S C -0.433 174.083 174.600 -0.140 0.000 1.339 71 S CA -0.402 57.807 58.200 0.016 0.000 1.039 71 S CB -0.348 62.866 63.200 0.024 0.000 0.902 71 S HN 0.633 nan 8.310 nan 0.000 0.516 72 F N 2.446 122.356 119.950 -0.068 0.000 2.855 72 F HA 0.449 4.978 4.527 0.003 0.000 0.317 72 F C 1.589 177.336 175.800 -0.087 0.000 1.169 72 F CA -0.256 57.701 58.000 -0.071 0.000 1.299 72 F CB -0.249 38.706 39.000 -0.075 0.000 0.962 72 F HN 0.773 nan 8.300 nan 0.000 0.506 73 A N 0.166 122.984 122.820 -0.004 0.000 2.178 73 A HA -0.167 4.155 4.320 0.002 0.000 0.218 73 A C 2.343 179.916 177.584 -0.018 0.000 1.157 73 A CA 1.335 53.347 52.037 -0.040 0.000 0.689 73 A CB -0.348 18.623 19.000 -0.048 0.000 0.787 73 A HN 0.477 nan 8.150 nan 0.000 0.465 74 Q N 0.148 119.938 119.800 -0.016 0.000 2.436 74 Q HA 0.046 4.388 4.340 0.002 0.000 0.209 74 Q C 0.431 176.436 176.000 0.008 0.000 0.965 74 Q CA 0.371 56.167 55.803 -0.012 0.000 0.910 74 Q CB -0.694 28.024 28.738 -0.032 0.000 0.980 74 Q HN 0.576 nan 8.270 nan 0.000 0.491 75 L N 2.249 123.492 121.223 0.035 0.000 2.439 75 L HA 0.154 4.496 4.340 0.002 0.000 0.269 75 L C 0.678 177.550 176.870 0.003 0.000 1.179 75 L CA -0.200 54.658 54.840 0.030 0.000 0.828 75 L CB 0.471 42.558 42.059 0.047 0.000 1.106 75 L HN -0.019 nan 8.230 nan 0.000 0.467 76 K N 1.316 121.716 120.400 -0.001 0.000 2.180 76 K HA 0.018 4.339 4.320 0.002 0.000 0.251 76 K C 0.465 177.057 176.600 -0.012 0.000 1.014 76 K CA -0.749 55.535 56.287 -0.006 0.000 0.913 76 K CB 0.587 33.084 32.500 -0.004 0.000 1.008 76 K HN 0.492 nan 8.250 nan 0.000 0.490 77 D N 1.725 122.118 120.400 -0.010 0.000 2.133 77 D HA -0.175 4.466 4.640 0.002 0.000 0.195 77 D C 1.454 177.750 176.300 -0.007 0.000 0.997 77 D CA 1.662 55.656 54.000 -0.010 0.000 0.840 77 D CB 0.113 40.913 40.800 -0.001 0.000 0.947 77 D HN 0.531 nan 8.370 nan 0.000 0.452 78 E N 0.309 120.507 120.200 -0.003 0.000 2.152 78 E HA -0.108 4.243 4.350 0.002 0.000 0.192 78 E C 1.984 178.580 176.600 -0.007 0.000 0.983 78 E CA 0.586 56.986 56.400 0.000 0.000 0.818 78 E CB 0.115 29.815 29.700 0.001 0.000 0.758 78 E HN 0.376 nan 8.360 nan 0.000 0.467 79 E N 0.305 120.497 120.200 -0.014 0.000 2.072 79 E HA -0.158 4.194 4.350 0.002 0.000 0.191 79 E C 2.069 178.644 176.600 -0.041 0.000 0.985 79 E CA 0.797 57.184 56.400 -0.021 0.000 0.801 79 E CB -0.019 29.673 29.700 -0.013 0.000 0.750 79 E HN 0.286 nan 8.360 nan 0.000 0.452 80 I N 1.215 121.755 120.570 -0.050 0.000 2.226 80 I HA -0.267 3.904 4.170 0.002 0.000 0.245 80 I C 2.584 178.631 176.117 -0.117 0.000 1.100 80 I CA 0.884 62.127 61.300 -0.095 0.000 1.374 80 I CB -0.334 37.608 38.000 -0.096 0.000 1.057 80 I HN 0.084 nan 8.210 nan 0.000 0.413 81 A N 0.846 123.634 122.820 -0.053 0.000 1.883 81 A HA -0.228 4.094 4.320 0.002 0.000 0.217 81 A C 2.536 180.119 177.584 -0.002 0.000 1.186 81 A CA 2.127 54.164 52.037 0.000 0.000 0.624 81 A CB -0.887 18.151 19.000 0.064 0.000 0.822 81 A HN 0.449 nan 8.150 nan 0.000 0.444 82 A N -1.025 121.791 122.820 -0.007 0.000 1.898 82 A HA 0.014 4.335 4.320 0.002 0.000 0.216 82 A C 2.322 179.902 177.584 -0.008 0.000 1.181 82 A CA 1.724 53.764 52.037 0.006 0.000 0.620 82 A CB -1.001 17.996 19.000 -0.006 0.000 0.819 82 A HN 0.786 nan 8.150 nan 0.000 0.442 83 V N -0.095 119.791 119.914 -0.047 0.000 2.548 83 V HA -0.122 4.000 4.120 0.002 0.000 0.249 83 V C 2.279 178.336 176.094 -0.062 0.000 1.055 83 V CA 1.670 63.953 62.300 -0.028 0.000 1.065 83 V CB -0.377 31.416 31.823 -0.049 0.000 0.681 83 V HN 0.570 nan 8.190 nan 0.000 0.462 84 L N 0.142 121.242 121.223 -0.205 0.000 2.093 84 L HA -0.110 4.232 4.340 0.002 0.000 0.208 84 L C 2.441 179.225 176.870 -0.144 0.000 1.085 84 L CA 1.491 56.092 54.840 -0.399 0.000 0.755 84 L CB -0.753 40.653 42.059 -1.089 0.000 0.904 84 L HN 0.353 nan 8.230 nan 0.000 0.435 85 N N -0.608 118.129 118.700 0.063 0.000 2.166 85 N HA -0.229 4.512 4.740 0.002 0.000 0.186 85 N C 1.782 177.307 175.510 0.026 0.000 1.019 85 N CA 1.290 54.475 53.050 0.226 0.000 0.856 85 N CB -0.311 38.312 38.487 0.225 0.000 0.993 85 N HN 0.422 nan 8.380 nan 0.000 0.426 86 H N 1.587 120.574 119.070 -0.137 0.000 2.293 86 H HA -0.026 4.532 4.556 0.003 0.000 0.300 86 H C 2.158 177.186 175.328 -0.500 0.000 1.082 86 H CA 2.030 57.896 56.048 -0.304 0.000 1.308 86 H CB -0.338 29.259 29.762 -0.275 0.000 1.375 86 H HN 0.307 nan 8.280 nan 0.000 0.495 87 I N -1.769 118.594 120.570 -0.346 0.000 2.614 87 I HA 0.024 4.196 4.170 0.002 0.000 0.258 87 I C 2.230 178.192 176.117 -0.259 0.000 1.189 87 I CA 1.339 62.425 61.300 -0.356 0.000 1.462 87 I CB -0.379 37.637 38.000 0.028 0.000 1.092 87 I HN 0.295 nan 8.210 nan 0.000 0.442 88 A N 1.553 124.245 122.820 -0.213 0.000 2.067 88 A HA -0.049 4.273 4.320 0.002 0.000 0.217 88 A C 2.331 179.695 177.584 -0.368 0.000 1.156 88 A CA 1.736 53.625 52.037 -0.247 0.000 0.683 88 A CB -0.768 18.088 19.000 -0.240 0.000 0.808 88 A HN 0.640 nan 8.150 nan 0.000 0.455 89 T N -4.728 109.583 114.554 -0.404 0.000 2.978 89 T HA 0.421 4.773 4.350 0.002 0.000 0.248 89 T C 1.881 176.270 174.700 -0.517 0.000 1.018 89 T CA 0.924 62.800 62.100 -0.374 0.000 1.026 89 T CB -0.172 68.552 68.868 -0.240 0.000 1.032 89 T HN 0.389 nan 8.240 nan 0.000 0.485 90 A N 0.972 123.221 122.820 -0.952 0.000 2.019 90 A HA 0.070 4.391 4.320 0.002 0.000 0.219 90 A C 1.651 178.615 177.584 -1.034 0.000 1.164 90 A CA 0.730 52.014 52.037 -1.255 0.000 0.644 90 A CB -0.831 16.824 19.000 -2.242 0.000 0.805 90 A HN 0.758 nan 8.150 nan 0.000 0.449 91 W N -1.718 119.439 121.300 -0.239 0.000 2.818 91 W HA 0.426 5.087 4.660 0.002 0.000 0.403 91 W C 1.197 177.641 176.519 -0.125 0.000 0.991 91 W CA 0.060 57.311 57.345 -0.157 0.000 1.925 91 W CB -0.648 28.727 29.460 -0.142 0.000 1.166 91 W HN 0.590 nan 8.180 nan 0.000 0.605 92 G N 1.190 109.962 108.800 -0.046 0.000 2.159 92 G HA2 -0.372 3.590 3.960 0.002 0.000 0.256 92 G HA3 -0.372 3.590 3.960 0.002 0.000 0.256 92 G C 0.639 175.502 174.900 -0.062 0.000 0.977 92 G CA 0.742 45.810 45.100 -0.054 0.000 0.652 92 G HN 0.235 nan 8.290 nan 0.000 0.531 93 D N 0.575 120.935 120.400 -0.067 0.000 2.123 93 D HA 0.169 4.810 4.640 0.002 0.000 0.196 93 D C 2.654 178.853 176.300 -0.167 0.000 0.992 93 D CA 1.888 55.838 54.000 -0.083 0.000 0.833 93 D CB -0.196 40.565 40.800 -0.066 0.000 0.954 93 D HN 0.702 nan 8.370 nan 0.000 0.455 94 A N 0.612 123.253 122.820 -0.297 0.000 2.121 94 A HA -0.163 4.158 4.320 0.002 0.000 0.218 94 A C 1.847 179.329 177.584 -0.171 0.000 1.154 94 A CA 0.930 52.720 52.037 -0.412 0.000 0.679 94 A CB -0.218 18.326 19.000 -0.760 0.000 0.795 94 A HN 0.062 nan 8.150 nan 0.000 0.458 95 K N 0.343 120.675 120.400 -0.113 0.000 2.057 95 K HA -0.147 4.174 4.320 0.002 0.000 0.207 95 K C 1.627 178.206 176.600 -0.034 0.000 1.049 95 K CA 1.583 57.839 56.287 -0.052 0.000 0.931 95 K CB -0.263 32.214 32.500 -0.039 0.000 0.714 95 K HN 0.455 nan 8.250 nan 0.000 0.440 96 K N 1.152 121.528 120.400 -0.041 0.000 2.360 96 K HA -0.061 4.260 4.320 0.002 0.000 0.201 96 K C 0.780 177.371 176.600 -0.014 0.000 1.046 96 K CA 0.486 56.760 56.287 -0.022 0.000 0.945 96 K CB -0.010 32.479 32.500 -0.018 0.000 0.750 96 K HN 0.081 nan 8.250 nan 0.000 0.464 97 V N 0.133 120.034 119.914 -0.021 0.000 2.384 97 V HA 0.256 4.378 4.120 0.002 0.000 0.287 97 V C -0.740 175.379 176.094 0.042 0.000 1.020 97 V CA -1.352 60.954 62.300 0.010 0.000 0.850 97 V CB 1.199 33.026 31.823 0.006 0.000 0.987 97 V HN 0.127 nan 8.190 nan 0.000 0.436 98 K N 4.027 124.449 120.400 0.037 0.000 2.336 98 K HA 0.591 4.913 4.320 0.002 0.000 0.290 98 K C 0.825 177.450 176.600 0.043 0.000 1.067 98 K CA 0.295 56.602 56.287 0.034 0.000 0.962 98 K CB 0.273 32.784 32.500 0.019 0.000 1.008 98 K HN 1.809 nan 8.250 nan 0.000 0.467 99 G N 3.187 112.016 108.800 0.049 0.000 2.212 99 G HA2 -0.303 3.659 3.960 0.002 0.000 0.255 99 G HA3 -0.303 3.659 3.960 0.002 0.000 0.255 99 G C -0.403 174.522 174.900 0.041 0.000 1.062 99 G CA -0.330 44.788 45.100 0.030 0.000 0.815 99 G HN 0.725 nan 8.290 nan 0.000 0.497 100 F N 1.711 121.625 119.950 -0.061 0.000 2.557 100 F HA 0.462 4.991 4.527 0.003 0.000 0.384 100 F C 0.790 176.529 175.800 -0.102 0.000 1.057 100 F CA -0.209 57.738 58.000 -0.088 0.000 1.169 100 F CB 0.391 39.346 39.000 -0.076 0.000 1.070 100 F HN 0.177 nan 8.300 nan 0.000 0.554 101 K N 8.225 128.186 120.400 -0.730 0.000 2.201 101 K HA 0.346 4.667 4.320 0.002 0.000 0.278 101 K C -2.389 173.427 176.600 -1.307 0.000 1.027 101 K CA -1.727 54.110 56.287 -0.750 0.000 0.909 101 K CB 0.800 33.047 32.500 -0.421 0.000 1.062 101 K HN 0.393 nan 8.250 nan 0.000 0.465 102 P HA -0.073 nan 4.420 nan 0.000 0.267 102 P C -0.651 176.401 177.300 -0.414 0.000 1.200 102 P CA 0.089 62.822 63.100 -0.612 0.000 0.772 102 P CB 0.302 31.890 31.700 -0.187 0.000 0.855 103 F N 1.169 121.024 119.950 -0.159 0.000 2.572 103 F HA 0.184 4.712 4.527 0.002 0.000 0.370 103 F C 1.490 177.253 175.800 -0.062 0.000 1.103 103 F CA 0.970 58.929 58.000 -0.068 0.000 1.286 103 F CB -0.020 38.991 39.000 0.018 0.000 1.105 103 F HN 0.224 nan 8.300 nan 0.000 0.583 104 T N -0.371 114.249 114.554 0.110 0.000 2.916 104 T HA 0.643 4.995 4.350 0.002 0.000 0.292 104 T C 0.695 175.432 174.700 0.061 0.000 1.055 104 T CA -0.469 61.663 62.100 0.054 0.000 1.009 104 T CB 1.717 70.583 68.868 -0.003 0.000 1.118 104 T HN 0.601 nan 8.240 nan 0.000 0.497 105 A N 0.783 123.625 122.820 0.036 0.000 1.948 105 A HA -0.108 4.214 4.320 0.002 0.000 0.220 105 A C 2.136 179.734 177.584 0.025 0.000 1.177 105 A CA 1.462 53.515 52.037 0.026 0.000 0.636 105 A CB -0.848 18.160 19.000 0.014 0.000 0.815 105 A HN 0.877 nan 8.150 nan 0.000 0.449 106 E N -0.136 120.076 120.200 0.019 0.000 2.204 106 E HA -0.157 4.194 4.350 0.002 0.000 0.194 106 E C 1.839 178.455 176.600 0.027 0.000 0.989 106 E CA 1.068 57.478 56.400 0.017 0.000 0.824 106 E CB -0.283 29.422 29.700 0.008 0.000 0.756 106 E HN 0.784 nan 8.360 nan 0.000 0.477 107 E N 0.289 120.512 120.200 0.038 0.000 2.110 107 E HA -0.118 4.233 4.350 0.002 0.000 0.193 107 E C 2.154 178.793 176.600 0.064 0.000 0.988 107 E CA 0.972 57.406 56.400 0.057 0.000 0.804 107 E CB 0.149 29.903 29.700 0.091 0.000 0.745 107 E HN 0.048 nan 8.360 nan 0.000 0.458 108 V N 1.340 121.286 119.914 0.054 0.000 2.379 108 V HA -0.230 3.891 4.120 0.002 0.000 0.245 108 V C 2.328 178.434 176.094 0.019 0.000 1.044 108 V CA 1.746 64.062 62.300 0.025 0.000 1.036 108 V CB -0.415 31.409 31.823 0.001 0.000 0.664 108 V HN 0.165 nan 8.190 nan 0.000 0.453 109 K N 1.122 121.535 120.400 0.022 0.000 2.044 109 K HA -0.302 4.019 4.320 0.002 0.000 0.210 109 K C 2.237 178.859 176.600 0.037 0.000 1.049 109 K CA 2.353 58.654 56.287 0.024 0.000 0.927 109 K CB -0.305 32.207 32.500 0.020 0.000 0.713 109 K HN 0.430 nan 8.250 nan 0.000 0.443 110 K N 0.408 120.831 120.400 0.040 0.000 2.103 110 K HA -0.144 4.177 4.320 0.002 0.000 0.207 110 K C 1.858 178.499 176.600 0.068 0.000 1.048 110 K CA 1.588 57.904 56.287 0.047 0.000 0.930 110 K CB -0.055 32.470 32.500 0.042 0.000 0.716 110 K HN 0.241 nan 8.250 nan 0.000 0.444 111 L N 0.076 121.346 121.223 0.078 0.000 2.446 111 L HA 0.083 4.424 4.340 0.002 0.000 0.219 111 L C 2.557 179.535 176.870 0.179 0.000 1.116 111 L CA 0.172 55.086 54.840 0.124 0.000 0.844 111 L CB -0.156 41.974 42.059 0.118 0.000 0.970 111 L HN 0.164 nan 8.230 nan 0.000 0.457 112 R N 0.554 121.122 120.500 0.112 0.000 2.189 112 R HA -0.089 4.252 4.340 0.002 0.000 0.223 112 R C 2.106 178.506 176.300 0.166 0.000 1.092 112 R CA 0.996 57.181 56.100 0.142 0.000 0.989 112 R CB -0.025 30.305 30.300 0.049 0.000 0.876 112 R HN 0.320 nan 8.270 nan 0.000 0.457 113 A N 0.501 123.390 122.820 0.115 0.000 2.168 113 A HA -0.077 4.244 4.320 0.002 0.000 0.215 113 A C 0.858 178.487 177.584 0.075 0.000 1.152 113 A CA 0.693 52.778 52.037 0.080 0.000 0.716 113 A CB 0.042 19.077 19.000 0.057 0.000 0.794 113 A HN 0.135 nan 8.150 nan 0.000 0.465 114 K N 0.461 120.921 120.400 0.100 0.000 2.621 114 K HA 0.259 4.580 4.320 0.002 0.000 0.233 114 K C -0.664 175.913 176.600 -0.037 0.000 0.972 114 K CA -0.507 55.802 56.287 0.037 0.000 0.988 114 K CB 0.524 33.039 32.500 0.026 0.000 1.187 114 K HN 0.182 nan 8.250 nan 0.000 0.471 115 K N 5.080 125.423 120.400 -0.095 0.000 2.412 115 K HA 0.163 4.484 4.320 0.002 0.000 0.281 115 K C -0.815 175.443 176.600 -0.571 0.000 1.027 115 K CA -0.083 55.982 56.287 -0.369 0.000 0.989 115 K CB 0.463 32.893 32.500 -0.118 0.000 0.935 115 K HN 0.499 nan 8.250 nan 0.000 0.475 116 L N 3.062 123.615 121.223 -1.117 0.000 2.319 116 L HA 0.415 4.756 4.340 0.002 0.000 0.267 116 L C 0.414 177.045 176.870 -0.398 0.000 1.011 116 L CA -1.239 53.238 54.840 -0.604 0.000 0.818 116 L CB 1.897 43.694 42.059 -0.437 0.000 1.316 116 L HN 0.790 nan 8.230 nan 0.000 0.432 117 T N -2.826 111.635 114.554 -0.154 0.000 2.874 117 T HA 0.290 4.641 4.350 0.002 0.000 0.281 117 T C -2.036 172.681 174.700 0.028 0.000 0.994 117 T CA -1.713 60.364 62.100 -0.039 0.000 1.015 117 T CB 1.367 70.225 68.868 -0.017 0.000 1.028 117 T HN 0.349 nan 8.240 nan 0.000 0.523 118 P HA -0.066 nan 4.420 nan 0.000 0.220 118 P C 1.559 178.913 177.300 0.090 0.000 1.148 118 P CA 0.763 63.923 63.100 0.101 0.000 0.803 118 P CB 0.089 31.848 31.700 0.098 0.000 0.782 119 Q N 0.394 120.231 119.800 0.063 0.000 2.119 119 Q HA -0.171 4.170 4.340 0.002 0.000 0.201 119 Q C 2.251 178.287 176.000 0.060 0.000 0.972 119 Q CA 1.726 57.564 55.803 0.059 0.000 0.847 119 Q CB -0.828 27.934 28.738 0.040 0.000 0.903 119 Q HN 0.267 nan 8.270 nan 0.000 0.433 120 Q N -1.090 118.736 119.800 0.044 0.000 2.224 120 Q HA -0.081 4.260 4.340 0.002 0.000 0.203 120 Q C 1.980 178.033 176.000 0.088 0.000 0.970 120 Q CA 1.310 57.139 55.803 0.042 0.000 0.865 120 Q CB 0.174 28.912 28.738 -0.001 0.000 0.922 120 Q HN 0.259 nan 8.270 nan 0.000 0.445 121 V N 0.861 120.848 119.914 0.122 0.000 2.358 121 V HA -0.240 3.881 4.120 0.002 0.000 0.246 121 V C 2.115 178.368 176.094 0.264 0.000 1.047 121 V CA 1.329 63.755 62.300 0.210 0.000 1.035 121 V CB -0.463 31.484 31.823 0.206 0.000 0.658 121 V HN 0.332 nan 8.190 nan 0.000 0.452 122 L N 1.124 122.461 121.223 0.189 0.000 2.042 122 L HA -0.129 4.213 4.340 0.002 0.000 0.210 122 L C 2.440 179.369 176.870 0.100 0.000 1.076 122 L CA 2.372 57.306 54.840 0.157 0.000 0.749 122 L CB -0.826 41.302 42.059 0.115 0.000 0.893 122 L HN 0.219 nan 8.230 nan 0.000 0.432 123 A N -0.918 121.953 122.820 0.084 0.000 1.933 123 A HA -0.174 4.147 4.320 0.002 0.000 0.218 123 A C 2.139 179.751 177.584 0.047 0.000 1.175 123 A CA 1.662 53.731 52.037 0.053 0.000 0.628 123 A CB -0.536 18.491 19.000 0.046 0.000 0.814 123 A HN 0.546 nan 8.150 nan 0.000 0.444 124 E N -0.388 119.867 120.200 0.092 0.000 2.106 124 E HA -0.167 4.185 4.350 0.002 0.000 0.192 124 E C 2.130 178.712 176.600 -0.031 0.000 0.984 124 E CA 0.929 57.386 56.400 0.095 0.000 0.806 124 E CB -0.376 29.457 29.700 0.221 0.000 0.750 124 E HN 0.689 nan 8.360 nan 0.000 0.458 125 R N 1.303 121.727 120.500 -0.126 0.000 2.081 125 R HA -0.118 4.224 4.340 0.002 0.000 0.235 125 R C 2.120 178.281 176.300 -0.232 0.000 1.131 125 R CA 1.460 57.264 56.100 -0.493 0.000 0.960 125 R CB 0.053 30.113 30.300 -0.400 0.000 0.856 125 R HN 0.017 nan 8.270 nan 0.000 0.436 126 K N 0.301 120.645 120.400 -0.093 0.000 2.097 126 K HA -0.127 4.194 4.320 0.002 0.000 0.206 126 K C 2.009 178.583 176.600 -0.043 0.000 1.049 126 K CA 1.457 57.715 56.287 -0.049 0.000 0.933 126 K CB 0.002 32.495 32.500 -0.011 0.000 0.717 126 K HN 0.176 nan 8.250 nan 0.000 0.442 127 K N 0.755 121.133 120.400 -0.036 0.000 2.360 127 K HA -0.069 4.252 4.320 0.002 0.000 0.201 127 K C 1.748 178.329 176.600 -0.031 0.000 1.046 127 K CA 0.742 57.018 56.287 -0.019 0.000 0.945 127 K CB -0.015 32.486 32.500 0.001 0.000 0.750 127 K HN 0.175 nan 8.250 nan 0.000 0.464 128 L N -0.542 120.640 121.223 -0.068 0.000 2.478 128 L HA 0.012 4.353 4.340 0.002 0.000 0.223 128 L C 1.287 178.131 176.870 -0.044 0.000 1.140 128 L CA 0.717 55.517 54.840 -0.066 0.000 0.842 128 L CB -0.184 41.796 42.059 -0.132 0.000 0.953 128 L HN 0.449 nan 8.230 nan 0.000 0.452 129 G N 0.192 108.968 108.800 -0.040 0.000 2.159 129 G HA2 -0.219 3.742 3.960 0.002 0.000 0.227 129 G HA3 -0.219 3.742 3.960 0.002 0.000 0.227 129 G C 0.088 174.976 174.900 -0.019 0.000 0.986 129 G CA -0.452 44.636 45.100 -0.021 0.000 0.651 129 G HN 0.166 nan 8.290 nan 0.000 0.523 130 L N 0.198 121.397 121.223 -0.039 0.000 2.312 130 L HA 0.647 4.989 4.340 0.002 0.000 0.281 130 L C 0.627 177.493 176.870 -0.008 0.000 1.070 130 L CA -0.851 53.977 54.840 -0.022 0.000 0.805 130 L CB 1.293 43.324 42.059 -0.047 0.000 1.174 130 L HN -0.082 nan 8.230 nan 0.000 0.434 131 K N 0.000 120.409 120.400 0.015 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.299 56.287 0.021 0.000 0.838 131 K CB 0.000 32.512 32.500 0.020 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543