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 1v8d_1_A DATA FIRST_RESID 40 DATA SEQUENCE MEGIRRAAQR AAEEFLQAFP MAPGSLFVLG GSTSEVLGXX XXTRPSLEAA DATA SEQUENCE HAVLEGLLPP LLERGVHVAV QACEHLNRAL VVERETARAF GKEEVAVFPH DATA SEQUENCE PKAGGAKATA AFLRFRDPVM VESLKAQAHG GMDIGGVLIG MHLRPVAVPL DATA SEQUENCE RLSVRKIGEA VLLAAKTRPK LVGGARAVYT REEMLKKLEE FLP 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.321 176.300 0.035 0.000 1.140 40 M CA 0.000 55.321 55.300 0.035 0.000 0.988 40 M CB 0.000 32.627 32.600 0.046 0.000 1.302 41 E N 0.519 120.738 120.200 0.032 0.000 2.209 41 E HA -0.100 4.247 4.350 -0.004 0.000 0.196 41 E C 1.514 178.126 176.600 0.021 0.000 0.993 41 E CA 1.797 58.214 56.400 0.028 0.000 0.819 41 E CB -0.201 29.514 29.700 0.025 0.000 0.745 41 E HN 0.618 nan 8.360 nan 0.000 0.477 42 G N 1.076 109.887 108.800 0.019 0.000 2.422 42 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.218 42 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.218 42 G C 1.811 176.720 174.900 0.016 0.000 1.146 42 G CA 0.788 45.898 45.100 0.016 0.000 0.769 42 G HN 0.299 nan 8.290 nan 0.000 0.547 43 I N -0.059 120.522 120.570 0.018 0.000 2.286 43 I HA -0.079 4.089 4.170 -0.004 0.000 0.245 43 I C 2.793 178.916 176.117 0.011 0.000 1.104 43 I CA 1.013 62.324 61.300 0.017 0.000 1.397 43 I CB -0.220 37.793 38.000 0.021 0.000 1.072 43 I HN 0.109 nan 8.210 nan 0.000 0.417 44 R N 1.346 121.852 120.500 0.011 0.000 2.092 44 R HA -0.190 4.148 4.340 -0.004 0.000 0.231 44 R C 2.490 178.788 176.300 -0.003 0.000 1.119 44 R CA 1.386 57.483 56.100 -0.004 0.000 0.970 44 R CB -0.186 30.111 30.300 -0.006 0.000 0.864 44 R HN 0.235 nan 8.270 nan 0.000 0.440 45 R N 0.131 120.634 120.500 0.005 0.000 2.073 45 R HA -0.093 4.245 4.340 -0.004 0.000 0.234 45 R C 2.091 178.396 176.300 0.008 0.000 1.134 45 R CA 1.575 57.678 56.100 0.006 0.000 0.952 45 R CB -0.366 29.939 30.300 0.010 0.000 0.850 45 R HN 0.286 nan 8.270 nan 0.000 0.433 46 A N 0.730 123.557 122.820 0.012 0.000 1.940 46 A HA -0.106 4.211 4.320 -0.004 0.000 0.219 46 A C 2.343 179.936 177.584 0.015 0.000 1.176 46 A CA 1.691 53.738 52.037 0.016 0.000 0.631 46 A CB -0.711 18.300 19.000 0.018 0.000 0.814 46 A HN 0.577 nan 8.150 nan 0.000 0.446 47 A N -0.745 122.079 122.820 0.006 0.000 1.898 47 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 47 A C 2.118 179.697 177.584 -0.009 0.000 1.181 47 A CA 1.552 53.587 52.037 -0.003 0.000 0.620 47 A CB -0.541 18.449 19.000 -0.016 0.000 0.819 47 A HN 0.640 nan 8.150 nan 0.000 0.442 48 Q N -0.729 119.065 119.800 -0.011 0.000 2.124 48 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 48 Q C 2.341 178.345 176.000 0.007 0.000 0.977 48 Q CA 1.525 57.322 55.803 -0.011 0.000 0.850 48 Q CB -0.163 28.569 28.738 -0.011 0.000 0.901 48 Q HN 0.612 nan 8.270 nan 0.000 0.429 49 R N 0.184 120.694 120.500 0.018 0.000 2.092 49 R HA -0.082 4.256 4.340 -0.004 0.000 0.231 49 R C 2.298 178.631 176.300 0.054 0.000 1.119 49 R CA 1.075 57.194 56.100 0.032 0.000 0.970 49 R CB -0.321 29.997 30.300 0.031 0.000 0.864 49 R HN 0.203 nan 8.270 nan 0.000 0.440 50 A N 1.268 124.120 122.820 0.055 0.000 1.883 50 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 50 A C 2.359 180.019 177.584 0.126 0.000 1.186 50 A CA 1.808 53.898 52.037 0.088 0.000 0.624 50 A CB -0.811 18.227 19.000 0.064 0.000 0.822 50 A HN 0.403 nan 8.150 nan 0.000 0.444 51 A N -0.402 122.454 122.820 0.059 0.000 1.851 51 A HA -0.184 4.133 4.320 -0.004 0.000 0.216 51 A C 1.975 179.631 177.584 0.120 0.000 1.195 51 A CA 1.795 53.858 52.037 0.043 0.000 0.622 51 A CB -0.593 18.376 19.000 -0.050 0.000 0.831 51 A HN 0.474 nan 8.150 nan 0.000 0.444 52 E N -0.431 119.813 120.200 0.074 0.000 2.058 52 E HA -0.232 4.115 4.350 -0.004 0.000 0.194 52 E C 1.984 178.645 176.600 0.102 0.000 0.997 52 E CA 1.508 57.950 56.400 0.070 0.000 0.801 52 E CB -0.442 29.282 29.700 0.040 0.000 0.746 52 E HN 0.811 nan 8.360 nan 0.000 0.450 53 E N -0.241 120.026 120.200 0.113 0.000 2.051 53 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 53 E C 2.010 178.705 176.600 0.157 0.000 0.991 53 E CA 0.708 57.175 56.400 0.113 0.000 0.799 53 E CB -0.204 29.558 29.700 0.104 0.000 0.748 53 E HN 0.145 nan 8.360 nan 0.000 0.449 54 F N 1.131 121.132 119.950 0.084 0.000 2.065 54 F HA -0.214 4.310 4.527 -0.004 0.000 0.298 54 F C 1.898 177.796 175.800 0.163 0.000 1.112 54 F CA 1.537 59.620 58.000 0.140 0.000 1.212 54 F CB -0.137 38.968 39.000 0.175 0.000 0.975 54 F HN -0.007 nan 8.300 nan 0.000 0.476 55 L N -0.023 121.396 121.223 0.328 0.000 2.549 55 L HA -0.146 4.192 4.340 -0.004 0.000 0.229 55 L C 2.326 179.235 176.870 0.065 0.000 1.158 55 L CA 0.517 55.469 54.840 0.187 0.000 0.842 55 L CB -0.562 41.593 42.059 0.160 0.000 0.952 55 L HN 0.337 nan 8.230 nan 0.000 0.452 56 Q N -0.023 119.814 119.800 0.061 0.000 2.165 56 Q HA -0.022 4.316 4.340 -0.004 0.000 0.197 56 Q C 2.293 178.305 176.000 0.019 0.000 0.952 56 Q CA 1.424 57.247 55.803 0.033 0.000 0.848 56 Q CB 0.189 28.949 28.738 0.037 0.000 0.931 56 Q HN 0.468 nan 8.270 nan 0.000 0.470 57 A N -0.347 122.477 122.820 0.006 0.000 1.968 57 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 57 A C 0.595 178.203 177.584 0.040 0.000 1.169 57 A CA 0.620 52.652 52.037 -0.008 0.000 0.638 57 A CB -0.026 18.941 19.000 -0.054 0.000 0.812 57 A HN 0.301 nan 8.150 nan 0.000 0.446 58 F N 1.053 120.861 119.950 -0.237 0.000 2.809 58 F HA 0.389 4.912 4.527 -0.005 0.000 0.369 58 F C -2.651 173.081 175.800 -0.112 0.000 1.225 58 F CA -3.324 54.539 58.000 -0.229 0.000 1.201 58 F CB 1.755 40.477 39.000 -0.463 0.000 1.527 58 F HN -0.064 nan 8.300 nan 0.000 0.565 59 P HA 0.001 nan 4.420 nan 0.000 0.245 59 P C -0.108 177.005 177.300 -0.312 0.000 1.670 59 P CA 0.252 63.253 63.100 -0.164 0.000 1.146 59 P CB -0.275 31.370 31.700 -0.093 0.000 1.954 60 M N 1.641 121.021 119.600 -0.365 0.000 2.251 60 M HA 0.157 4.635 4.480 -0.004 0.000 0.343 60 M C 1.040 177.209 176.300 -0.218 0.000 1.245 60 M CA 0.282 55.341 55.300 -0.402 0.000 1.061 60 M CB 0.304 32.792 32.600 -0.186 0.000 1.723 60 M HN 0.216 nan 8.290 nan 0.000 0.449 61 A N 5.307 127.993 122.820 -0.223 0.000 2.287 61 A HA 0.608 4.925 4.320 -0.004 0.000 0.273 61 A C -2.397 175.144 177.584 -0.072 0.000 1.091 61 A CA -1.463 50.495 52.037 -0.132 0.000 0.817 61 A CB -0.329 18.593 19.000 -0.130 0.000 1.069 61 A HN 0.464 nan 8.150 nan 0.000 0.492 62 P HA 0.278 nan 4.420 nan 0.000 0.267 62 P C 1.003 178.330 177.300 0.045 0.000 1.200 62 P CA 1.802 64.897 63.100 -0.008 0.000 0.772 62 P CB 0.634 32.324 31.700 -0.017 0.000 0.855 63 G N 1.028 109.916 108.800 0.146 0.000 2.234 63 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.260 63 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.260 63 G C 0.494 175.625 174.900 0.384 0.000 0.987 63 G CA 0.440 45.707 45.100 0.277 0.000 0.625 63 G HN 0.814 nan 8.290 nan 0.000 0.532 64 S N -0.423 115.411 115.700 0.223 0.000 2.634 64 S HA 0.734 5.201 4.470 -0.004 0.000 0.261 64 S C -0.186 174.680 174.600 0.443 0.000 1.271 64 S CA 0.128 58.431 58.200 0.172 0.000 0.985 64 S CB 2.155 65.251 63.200 -0.174 0.000 0.968 64 S HN 1.494 nan 8.310 nan 0.000 0.568 65 L N 0.988 122.539 121.223 0.547 0.000 2.409 65 L HA 0.740 5.077 4.340 -0.004 0.000 0.272 65 L C -1.409 175.620 176.870 0.266 0.000 0.980 65 L CA -0.796 54.175 54.840 0.219 0.000 0.826 65 L CB 1.589 43.420 42.059 -0.379 0.000 1.268 65 L HN 0.796 nan 8.230 nan 0.000 0.407 66 F N 5.568 125.570 119.950 0.087 0.000 2.495 66 F HA 0.732 5.258 4.527 -0.003 0.000 0.327 66 F C -1.388 174.417 175.800 0.009 0.000 1.103 66 F CA -0.849 57.200 58.000 0.081 0.000 0.949 66 F CB 1.829 40.872 39.000 0.072 0.000 1.142 66 F HN 0.328 nan 8.300 nan 0.000 0.457 67 V N 8.086 127.689 119.914 -0.519 0.000 2.417 67 V HA 0.613 4.731 4.120 -0.004 0.000 0.291 67 V C -1.718 174.132 176.094 -0.406 0.000 1.024 67 V CA -0.710 61.402 62.300 -0.314 0.000 0.861 67 V CB 1.412 33.098 31.823 -0.229 0.000 0.985 67 V HN 0.805 nan 8.190 nan 0.000 0.436 68 L N 7.107 128.305 121.223 -0.041 0.000 2.296 68 L HA 0.977 5.314 4.340 -0.004 0.000 0.286 68 L C 0.184 177.055 176.870 0.002 0.000 1.023 68 L CA 0.429 55.304 54.840 0.059 0.000 0.812 68 L CB 1.325 43.526 42.059 0.235 0.000 1.223 68 L HN 0.749 nan 8.230 nan 0.000 0.421 69 G N 2.336 111.134 108.800 -0.004 0.000 2.571 69 G HA2 0.788 4.746 3.960 -0.004 0.000 0.304 69 G HA3 0.788 4.746 3.960 -0.004 0.000 0.304 69 G C -0.956 173.952 174.900 0.014 0.000 1.314 69 G CA -0.295 44.809 45.100 0.006 0.000 0.975 69 G HN 1.018 nan 8.290 nan 0.000 0.485 70 G N -1.205 107.603 108.800 0.013 0.000 2.489 70 G HA2 0.554 4.512 3.960 -0.004 0.000 0.291 70 G HA3 0.554 4.512 3.960 -0.004 0.000 0.291 70 G C -1.306 173.599 174.900 0.009 0.000 1.487 70 G CA 0.128 45.236 45.100 0.013 0.000 0.795 70 G HN 1.307 nan 8.290 nan 0.000 0.513 71 S N -0.656 115.049 115.700 0.009 0.000 2.530 71 S HA 0.510 4.977 4.470 -0.004 0.000 0.322 71 S C 1.543 176.148 174.600 0.008 0.000 1.085 71 S CA 0.596 58.800 58.200 0.006 0.000 1.096 71 S CB 1.070 64.272 63.200 0.004 0.000 0.988 71 S HN 1.467 nan 8.310 nan 0.000 0.466 72 T N 1.975 116.534 114.554 0.008 0.000 2.867 72 T HA -0.132 4.215 4.350 -0.004 0.000 0.268 72 T C 2.089 176.795 174.700 0.010 0.000 1.057 72 T CA 1.640 63.747 62.100 0.012 0.000 1.136 72 T CB -0.695 68.182 68.868 0.015 0.000 0.874 72 T HN 0.726 nan 8.240 nan 0.000 0.466 73 S N 1.360 117.064 115.700 0.006 0.000 2.382 73 S HA -0.160 4.307 4.470 -0.004 0.000 0.228 73 S C 2.094 176.697 174.600 0.006 0.000 1.027 73 S CA 0.956 59.159 58.200 0.005 0.000 0.991 73 S CB -0.505 62.696 63.200 0.001 0.000 0.823 73 S HN 0.458 nan 8.310 nan 0.000 0.469 74 E N 0.665 120.869 120.200 0.006 0.000 2.152 74 E HA -0.008 4.339 4.350 -0.004 0.000 0.192 74 E C 2.244 178.850 176.600 0.009 0.000 0.983 74 E CA 0.889 57.294 56.400 0.007 0.000 0.818 74 E CB -0.394 29.311 29.700 0.007 0.000 0.758 74 E HN 0.497 nan 8.360 nan 0.000 0.467 75 V N 0.980 120.900 119.914 0.011 0.000 2.379 75 V HA -0.216 3.901 4.120 -0.004 0.000 0.245 75 V C 2.325 178.426 176.094 0.013 0.000 1.044 75 V CA 1.030 63.338 62.300 0.013 0.000 1.036 75 V CB -0.333 31.500 31.823 0.016 0.000 0.664 75 V HN 0.161 nan 8.190 nan 0.000 0.453 76 L N -0.060 121.170 121.223 0.012 0.000 2.141 76 L HA 0.237 4.575 4.340 -0.004 0.000 0.209 76 L C 1.254 178.130 176.870 0.009 0.000 1.094 76 L CA 1.900 56.746 54.840 0.011 0.000 0.763 76 L CB -1.121 40.944 42.059 0.010 0.000 0.908 76 L HN 0.566 nan 8.230 nan 0.000 0.437 83 R N 0.926 121.424 120.500 -0.003 0.000 2.643 83 R HA 0.765 5.103 4.340 -0.004 0.000 0.272 83 R C -2.637 173.662 176.300 -0.001 0.000 0.995 83 R CA -1.661 54.437 56.100 -0.004 0.000 1.032 83 R CB 0.963 31.262 30.300 -0.002 0.000 1.126 83 R HN 0.523 nan 8.270 nan 0.000 0.505 84 P HA 0.066 nan 4.420 nan 0.000 0.276 84 P C -1.117 176.188 177.300 0.009 0.000 1.252 84 P CA -0.456 62.646 63.100 0.003 0.000 0.802 84 P CB 1.366 33.065 31.700 -0.002 0.000 1.035 85 S N 0.778 116.486 115.700 0.014 0.000 2.779 85 S HA 0.255 4.723 4.470 -0.004 0.000 0.293 85 S C 1.052 175.669 174.600 0.029 0.000 1.150 85 S CA -0.791 57.421 58.200 0.019 0.000 1.057 85 S CB 0.074 63.286 63.200 0.019 0.000 1.021 85 S HN 0.320 nan 8.310 nan 0.000 0.485 86 L N 3.370 124.611 121.223 0.030 0.000 2.191 86 L HA -0.086 4.252 4.340 -0.004 0.000 0.212 86 L C 2.143 179.054 176.870 0.067 0.000 1.103 86 L CA 1.278 56.145 54.840 0.044 0.000 0.769 86 L CB -0.308 41.772 42.059 0.036 0.000 0.908 86 L HN 0.611 nan 8.230 nan 0.000 0.438 87 E N 0.393 120.621 120.200 0.047 0.000 2.047 87 E HA -0.161 4.186 4.350 -0.004 0.000 0.191 87 E C 2.313 178.971 176.600 0.097 0.000 0.987 87 E CA 1.330 57.765 56.400 0.058 0.000 0.799 87 E CB -0.387 29.328 29.700 0.025 0.000 0.752 87 E HN 0.418 nan 8.360 nan 0.000 0.449 88 A N 1.061 123.920 122.820 0.064 0.000 1.972 88 A HA -0.055 4.263 4.320 -0.004 0.000 0.219 88 A C 2.343 179.963 177.584 0.060 0.000 1.169 88 A CA 1.736 53.806 52.037 0.056 0.000 0.635 88 A CB -0.801 18.220 19.000 0.036 0.000 0.810 88 A HN 0.273 nan 8.150 nan 0.000 0.446 89 A N -0.691 122.169 122.820 0.066 0.000 1.877 89 A HA -0.186 4.131 4.320 -0.004 0.000 0.216 89 A C 2.008 179.635 177.584 0.072 0.000 1.186 89 A CA 2.069 54.141 52.037 0.058 0.000 0.620 89 A CB -0.959 18.075 19.000 0.056 0.000 0.822 89 A HN 0.780 nan 8.150 nan 0.000 0.443 90 H N -0.056 119.024 119.070 0.016 0.000 2.352 90 H HA -0.023 4.530 4.556 -0.004 0.000 0.299 90 H C 2.100 177.438 175.328 0.016 0.000 1.097 90 H CA 2.096 58.155 56.048 0.018 0.000 1.311 90 H CB -0.200 29.573 29.762 0.018 0.000 1.377 90 H HN 0.398 nan 8.280 nan 0.000 0.504 91 A N -0.112 122.740 122.820 0.053 0.000 1.898 91 A HA -0.090 4.228 4.320 -0.004 0.000 0.216 91 A C 2.697 180.248 177.584 -0.055 0.000 1.181 91 A CA 1.530 53.564 52.037 -0.005 0.000 0.620 91 A CB -0.886 18.148 19.000 0.057 0.000 0.819 91 A HN 0.337 nan 8.150 nan 0.000 0.442 92 V N 0.272 120.171 119.914 -0.025 0.000 2.295 92 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 92 V C 2.584 178.647 176.094 -0.052 0.000 1.049 92 V CA 2.027 64.312 62.300 -0.024 0.000 1.024 92 V CB -0.750 31.074 31.823 0.001 0.000 0.648 92 V HN 0.571 nan 8.190 nan 0.000 0.447 93 L N -0.586 120.598 121.223 -0.066 0.000 2.083 93 L HA -0.128 4.210 4.340 -0.004 0.000 0.209 93 L C 2.710 179.510 176.870 -0.116 0.000 1.083 93 L CA 1.271 56.071 54.840 -0.067 0.000 0.752 93 L CB -0.675 41.363 42.059 -0.036 0.000 0.899 93 L HN 0.320 nan 8.230 nan 0.000 0.433 94 E N 0.338 120.414 120.200 -0.207 0.000 2.110 94 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 94 E C 2.158 178.688 176.600 -0.117 0.000 0.988 94 E CA 1.327 57.606 56.400 -0.202 0.000 0.804 94 E CB -0.222 29.301 29.700 -0.295 0.000 0.745 94 E HN 0.523 nan 8.360 nan 0.000 0.458 95 G N 0.515 109.257 108.800 -0.096 0.000 2.396 95 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.214 95 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.214 95 G C 1.693 176.545 174.900 -0.081 0.000 1.166 95 G CA 0.206 45.265 45.100 -0.068 0.000 0.793 95 G HN 0.150 nan 8.290 nan 0.000 0.533 96 L N -0.467 120.697 121.223 -0.098 0.000 2.202 96 L HA 0.179 4.517 4.340 -0.004 0.000 0.205 96 L C 2.527 179.277 176.870 -0.200 0.000 1.083 96 L CA -0.053 54.694 54.840 -0.156 0.000 0.790 96 L CB -0.231 41.731 42.059 -0.161 0.000 0.942 96 L HN 0.064 nan 8.230 nan 0.000 0.452 97 L N 0.050 121.188 121.223 -0.141 0.000 2.109 97 L HA -0.012 4.326 4.340 -0.004 0.000 0.207 97 L C -0.202 176.590 176.870 -0.131 0.000 1.086 97 L CA 1.726 56.483 54.840 -0.139 0.000 0.760 97 L CB -1.960 40.062 42.059 -0.062 0.000 0.910 97 L HN 0.053 nan 8.230 nan 0.000 0.437 98 P HA -0.124 nan 4.420 nan 0.000 0.215 98 P C -1.287 175.956 177.300 -0.094 0.000 1.153 98 P CA 1.691 64.738 63.100 -0.089 0.000 0.853 98 P CB -0.995 30.664 31.700 -0.068 0.000 0.788 99 P HA -0.093 nan 4.420 nan 0.000 0.218 99 P C 1.509 178.745 177.300 -0.107 0.000 1.149 99 P CA 1.288 64.336 63.100 -0.087 0.000 0.817 99 P CB -0.350 31.306 31.700 -0.073 0.000 0.785 100 L N -1.163 119.961 121.223 -0.164 0.000 2.068 100 L HA -0.039 4.298 4.340 -0.004 0.000 0.204 100 L C 2.767 179.554 176.870 -0.139 0.000 1.076 100 L CA 0.968 55.700 54.840 -0.180 0.000 0.753 100 L CB -0.943 40.925 42.059 -0.319 0.000 0.910 100 L HN -0.157 nan 8.230 nan 0.000 0.439 101 L N -0.462 120.673 121.223 -0.147 0.000 2.141 101 L HA -0.169 4.169 4.340 -0.004 0.000 0.209 101 L C 2.336 179.136 176.870 -0.116 0.000 1.094 101 L CA 1.108 55.860 54.840 -0.146 0.000 0.763 101 L CB -0.478 41.487 42.059 -0.156 0.000 0.908 101 L HN 0.308 nan 8.230 nan 0.000 0.437 102 E N 0.105 120.248 120.200 -0.094 0.000 2.347 102 E HA -0.125 4.223 4.350 -0.004 0.000 0.196 102 E C 1.695 178.255 176.600 -0.067 0.000 1.008 102 E CA 0.452 56.808 56.400 -0.074 0.000 0.852 102 E CB 0.125 29.788 29.700 -0.060 0.000 0.783 102 E HN 0.440 nan 8.360 nan 0.000 0.505 103 R N -0.379 120.078 120.500 -0.071 0.000 2.359 103 R HA 0.089 4.427 4.340 -0.004 0.000 0.231 103 R C 0.815 177.078 176.300 -0.062 0.000 0.913 103 R CA 0.399 56.464 56.100 -0.060 0.000 1.075 103 R CB 0.669 30.936 30.300 -0.054 0.000 1.087 103 R HN 0.132 nan 8.270 nan 0.000 0.515 104 G N 1.377 110.128 108.800 -0.082 0.000 2.225 104 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.267 104 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.267 104 G C 0.126 174.976 174.900 -0.083 0.000 1.024 104 G CA 0.163 45.206 45.100 -0.096 0.000 0.784 104 G HN 0.155 nan 8.290 nan 0.000 0.507 105 V N 1.727 121.598 119.914 -0.071 0.000 2.546 105 V HA 0.291 4.409 4.120 -0.004 0.000 0.284 105 V C 0.915 176.972 176.094 -0.061 0.000 1.050 105 V CA -0.893 61.411 62.300 0.007 0.000 0.981 105 V CB 1.199 33.038 31.823 0.027 0.000 0.990 105 V HN 0.378 nan 8.190 nan 0.000 0.474 106 H N 2.853 121.981 119.070 0.097 0.000 2.646 106 H HA 0.370 4.924 4.556 -0.003 0.000 0.325 106 H C -0.550 174.815 175.328 0.062 0.000 1.075 106 H CA -0.130 55.960 56.048 0.070 0.000 1.421 106 H CB 1.732 31.587 29.762 0.154 0.000 1.461 106 H HN 0.352 nan 8.280 nan 0.000 0.525 107 V N 2.518 122.483 119.914 0.084 0.000 2.459 107 V HA 0.489 4.607 4.120 -0.004 0.000 0.295 107 V C 0.084 176.322 176.094 0.240 0.000 1.029 107 V CA -0.757 61.650 62.300 0.180 0.000 0.874 107 V CB 1.514 33.407 31.823 0.117 0.000 0.985 107 V HN 0.883 nan 8.190 nan 0.000 0.438 108 A N 4.390 127.333 122.820 0.205 0.000 2.342 108 A HA 0.874 5.191 4.320 -0.004 0.000 0.323 108 A C -0.968 176.673 177.584 0.094 0.000 1.125 108 A CA -0.561 51.554 52.037 0.129 0.000 0.785 108 A CB 1.732 20.709 19.000 -0.039 0.000 1.221 108 A HN 0.664 nan 8.150 nan 0.000 0.463 109 V N 3.013 122.957 119.914 0.051 0.000 2.376 109 V HA 0.287 4.405 4.120 -0.004 0.000 0.287 109 V C 0.195 176.253 176.094 -0.060 0.000 1.015 109 V CA -0.498 61.800 62.300 -0.003 0.000 0.834 109 V CB 1.292 33.099 31.823 -0.027 0.000 1.001 109 V HN 0.997 nan 8.190 nan 0.000 0.428 110 Q N 3.363 123.114 119.800 -0.082 0.000 2.289 110 Q HA 0.499 4.836 4.340 -0.004 0.000 0.273 110 Q C 0.294 176.273 176.000 -0.034 0.000 1.029 110 Q CA -0.157 55.594 55.803 -0.085 0.000 0.896 110 Q CB 1.097 29.794 28.738 -0.068 0.000 1.182 110 Q HN 0.919 nan 8.270 nan 0.000 0.385 111 A N 3.157 125.960 122.820 -0.029 0.000 2.296 111 A HA 0.338 4.656 4.320 -0.004 0.000 0.264 111 A C 0.303 177.886 177.584 -0.002 0.000 1.097 111 A CA -0.369 51.655 52.037 -0.021 0.000 0.811 111 A CB 0.018 19.000 19.000 -0.029 0.000 1.072 111 A HN 1.046 nan 8.150 nan 0.000 0.495 112 C N -0.299 119.000 119.300 -0.002 0.000 2.640 112 C HA 0.482 4.939 4.460 -0.004 0.000 0.330 112 C C 1.474 176.480 174.990 0.027 0.000 1.416 112 C CA 0.290 59.316 59.018 0.013 0.000 2.396 112 C CB -0.447 27.298 27.740 0.008 0.000 2.330 112 C HN 0.926 nan 8.230 nan 0.000 0.704 113 E N -0.897 119.322 120.200 0.032 0.000 2.401 113 E HA -0.197 4.151 4.350 -0.004 0.000 0.199 113 E C 1.499 178.115 176.600 0.027 0.000 1.023 113 E CA 1.917 58.332 56.400 0.025 0.000 0.859 113 E CB -0.911 28.799 29.700 0.018 0.000 0.780 113 E HN 0.917 nan 8.360 nan 0.000 0.523 114 H N 0.321 119.373 119.070 -0.030 0.000 2.462 114 H HA 0.148 4.708 4.556 0.006 0.000 0.292 114 H C 0.944 176.252 175.328 -0.034 0.000 1.049 114 H CA 1.035 57.063 56.048 -0.033 0.000 1.334 114 H CB 0.225 29.959 29.762 -0.048 0.000 1.404 114 H HN 0.153 nan 8.280 nan 0.000 0.544 115 L N 0.366 121.596 121.223 0.013 0.000 2.872 115 L HA 0.117 4.455 4.340 -0.004 0.000 0.245 115 L C 0.039 176.889 176.870 -0.032 0.000 1.211 115 L CA 0.002 54.826 54.840 -0.027 0.000 1.013 115 L CB -0.021 42.029 42.059 -0.015 0.000 1.326 115 L HN 0.343 nan 8.230 nan 0.000 0.525 116 N N 1.693 120.371 118.700 -0.038 0.000 2.708 116 N HA -0.242 4.496 4.740 -0.004 0.000 0.251 116 N C 0.239 175.754 175.510 0.010 0.000 1.123 116 N CA 0.864 53.902 53.050 -0.021 0.000 0.739 116 N CB -0.960 37.511 38.487 -0.028 0.000 1.113 116 N HN 0.477 nan 8.380 nan 0.000 0.561 117 R N -3.146 117.366 120.500 0.020 0.000 3.651 117 R HA -0.200 4.138 4.340 -0.004 0.000 0.292 117 R C 0.545 176.870 176.300 0.042 0.000 1.161 117 R CA 1.038 57.169 56.100 0.052 0.000 0.787 117 R CB -2.225 28.141 30.300 0.109 0.000 1.249 117 R HN 0.518 nan 8.270 nan 0.000 0.476 118 A N 0.539 123.365 122.820 0.009 0.000 2.429 118 A HA 0.490 4.808 4.320 -0.004 0.000 0.242 118 A C 0.301 177.866 177.584 -0.031 0.000 1.088 118 A CA 0.178 52.212 52.037 -0.006 0.000 0.784 118 A CB 0.321 19.312 19.000 -0.015 0.000 1.038 118 A HN 0.222 nan 8.150 nan 0.000 0.501 119 L N 0.280 121.477 121.223 -0.044 0.000 2.370 119 L HA 0.479 4.816 4.340 -0.004 0.000 0.266 119 L C -0.355 176.506 176.870 -0.015 0.000 1.002 119 L CA -0.623 54.179 54.840 -0.065 0.000 0.818 119 L CB 1.882 43.854 42.059 -0.145 0.000 1.325 119 L HN 0.404 nan 8.230 nan 0.000 0.418 120 V N 2.813 122.718 119.914 -0.014 0.000 2.530 120 V HA 0.635 4.753 4.120 -0.004 0.000 0.282 120 V C 0.020 176.167 176.094 0.088 0.000 1.048 120 V CA -0.424 61.874 62.300 -0.004 0.000 0.997 120 V CB 1.233 32.950 31.823 -0.178 0.000 0.987 120 V HN 0.596 nan 8.190 nan 0.000 0.477 121 V N 1.211 121.236 119.914 0.185 0.000 3.147 121 V HA 0.653 4.771 4.120 -0.004 0.000 0.306 121 V C -0.491 175.798 176.094 0.326 0.000 1.209 121 V CA -1.072 61.426 62.300 0.330 0.000 1.023 121 V CB 2.087 34.011 31.823 0.168 0.000 1.059 121 V HN 0.654 nan 8.190 nan 0.000 0.435 122 E N 1.177 121.526 120.200 0.248 0.000 2.418 122 E HA 0.172 4.520 4.350 -0.004 0.000 0.261 122 E C 0.862 177.521 176.600 0.099 0.000 1.070 122 E CA 0.039 56.502 56.400 0.104 0.000 0.931 122 E CB 1.079 30.738 29.700 -0.068 0.000 0.954 122 E HN 0.757 nan 8.360 nan 0.000 0.439 123 R N 1.582 122.118 120.500 0.061 0.000 2.096 123 R HA -0.194 4.144 4.340 -0.004 0.000 0.235 123 R C 1.689 178.031 176.300 0.070 0.000 1.127 123 R CA 1.536 57.669 56.100 0.055 0.000 0.968 123 R CB 0.075 30.395 30.300 0.034 0.000 0.861 123 R HN 0.345 nan 8.270 nan 0.000 0.440 124 E N -0.188 120.057 120.200 0.075 0.000 2.110 124 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 124 E C 1.509 178.202 176.600 0.154 0.000 0.988 124 E CA 1.951 58.410 56.400 0.098 0.000 0.804 124 E CB -0.225 29.531 29.700 0.094 0.000 0.745 124 E HN 0.255 nan 8.360 nan 0.000 0.458 125 T N 0.026 114.715 114.554 0.225 0.000 2.821 125 T HA -0.050 4.298 4.350 -0.004 0.000 0.267 125 T C 1.776 176.588 174.700 0.187 0.000 1.046 125 T CA 1.330 63.588 62.100 0.263 0.000 1.139 125 T CB -0.402 68.697 68.868 0.385 0.000 0.871 125 T HN 0.334 nan 8.240 nan 0.000 0.454 126 A N 1.813 124.712 122.820 0.133 0.000 1.902 126 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 126 A C 2.310 179.944 177.584 0.085 0.000 1.181 126 A CA 1.618 53.717 52.037 0.103 0.000 0.623 126 A CB -0.549 18.494 19.000 0.073 0.000 0.818 126 A HN 0.395 nan 8.150 nan 0.000 0.443 127 R N -0.334 120.202 120.500 0.060 0.000 2.066 127 R HA -0.076 4.262 4.340 -0.004 0.000 0.232 127 R C 2.308 178.598 176.300 -0.017 0.000 1.131 127 R CA 1.466 57.581 56.100 0.025 0.000 0.955 127 R CB -0.464 29.849 30.300 0.021 0.000 0.851 127 R HN 0.404 nan 8.270 nan 0.000 0.432 128 A N 0.072 122.859 122.820 -0.055 0.000 1.978 128 A HA -0.128 4.190 4.320 -0.004 0.000 0.220 128 A C 1.457 178.815 177.584 -0.376 0.000 1.170 128 A CA 1.165 53.060 52.037 -0.236 0.000 0.636 128 A CB -0.383 18.387 19.000 -0.384 0.000 0.810 128 A HN 0.415 nan 8.150 nan 0.000 0.448 129 F N -0.537 119.351 119.950 -0.103 0.000 2.641 129 F HA 0.382 4.905 4.527 -0.006 0.000 0.302 129 F C 1.584 177.362 175.800 -0.037 0.000 1.098 129 F CA 0.226 58.182 58.000 -0.072 0.000 1.318 129 F CB 0.051 39.003 39.000 -0.080 0.000 1.035 129 F HN 0.286 nan 8.300 nan 0.000 0.551 130 G N 1.823 110.662 108.800 0.065 0.000 2.366 130 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.299 130 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.299 130 G C 0.169 175.107 174.900 0.063 0.000 1.020 130 G CA -0.071 45.056 45.100 0.045 0.000 1.026 130 G HN 0.311 nan 8.290 nan 0.000 0.512 131 K N -0.171 120.274 120.400 0.076 0.000 2.118 131 K HA 0.387 4.704 4.320 -0.004 0.000 0.264 131 K C 0.196 176.820 176.600 0.041 0.000 1.000 131 K CA -0.674 55.650 56.287 0.061 0.000 0.929 131 K CB 1.653 34.192 32.500 0.065 0.000 1.021 131 K HN 0.418 nan 8.250 nan 0.000 0.463 132 E N 2.336 122.555 120.200 0.031 0.000 2.081 132 E HA -0.003 4.345 4.350 -0.004 0.000 0.281 132 E C -0.786 175.825 176.600 0.018 0.000 0.986 132 E CA -0.285 56.128 56.400 0.022 0.000 0.796 132 E CB 0.788 30.498 29.700 0.018 0.000 1.085 132 E HN 0.434 nan 8.360 nan 0.000 0.398 133 E N 3.721 123.931 120.200 0.017 0.000 2.384 133 E HA 0.115 4.462 4.350 -0.004 0.000 0.266 133 E C -0.544 176.056 176.600 0.001 0.000 1.012 133 E CA -0.516 55.891 56.400 0.010 0.000 0.901 133 E CB 0.810 30.517 29.700 0.012 0.000 0.967 133 E HN 0.357 nan 8.360 nan 0.000 0.435 134 V N 0.930 120.838 119.914 -0.010 0.000 2.881 134 V HA 0.807 4.925 4.120 -0.004 0.000 0.316 134 V C -0.283 175.786 176.094 -0.042 0.000 1.070 134 V CA -0.737 61.552 62.300 -0.018 0.000 0.976 134 V CB 1.555 33.367 31.823 -0.018 0.000 1.038 134 V HN 0.740 nan 8.190 nan 0.000 0.446 135 A N 2.675 125.473 122.820 -0.036 0.000 2.280 135 A HA 0.850 5.168 4.320 -0.004 0.000 0.320 135 A C -0.443 177.108 177.584 -0.055 0.000 1.366 135 A CA -0.383 51.624 52.037 -0.050 0.000 0.938 135 A CB 0.452 19.453 19.000 0.002 0.000 1.157 135 A HN 1.953 nan 8.150 nan 0.000 0.536 136 V N 2.798 122.616 119.914 -0.159 0.000 3.265 136 V HA 0.572 4.690 4.120 -0.004 0.000 0.275 136 V C -2.253 173.622 176.094 -0.364 0.000 1.684 136 V CA -0.764 61.472 62.300 -0.106 0.000 1.032 136 V CB 1.930 33.723 31.823 -0.050 0.000 1.250 136 V HN 0.758 nan 8.190 nan 0.000 0.468 137 F N 5.148 125.013 119.950 -0.142 0.000 2.536 137 F HA 0.675 5.204 4.527 0.004 0.000 0.322 137 F C -2.057 173.594 175.800 -0.248 0.000 1.144 137 F CA -1.554 56.241 58.000 -0.340 0.000 0.924 137 F CB 2.233 41.061 39.000 -0.285 0.000 1.181 137 F HN 0.390 nan 8.300 nan 0.000 0.438 138 P HA 0.241 nan 4.420 nan 0.000 0.276 138 P C -1.262 176.009 177.300 -0.048 0.000 1.244 138 P CA -0.012 63.002 63.100 -0.143 0.000 0.801 138 P CB 1.355 32.967 31.700 -0.148 0.000 1.006 139 H N -1.111 117.928 119.070 -0.051 0.000 3.008 139 H HA 0.327 4.881 4.556 -0.003 0.000 0.354 139 H C -2.722 172.587 175.328 -0.031 0.000 1.252 139 H CA -2.079 53.944 56.048 -0.041 0.000 1.117 139 H CB 0.704 30.442 29.762 -0.040 0.000 1.857 139 H HN -0.006 nan 8.280 nan 0.000 0.547 140 P HA -0.176 nan 4.420 nan 0.000 0.215 140 P C 1.356 178.611 177.300 -0.076 0.000 1.157 140 P CA 1.558 64.649 63.100 -0.016 0.000 0.874 140 P CB 0.234 31.955 31.700 0.036 0.000 0.790 141 K N -1.044 119.353 120.400 -0.004 0.000 2.362 141 K HA 0.096 4.414 4.320 -0.004 0.000 0.200 141 K C 0.830 177.270 176.600 -0.267 0.000 1.046 141 K CA 0.677 56.934 56.287 -0.051 0.000 0.952 141 K CB -0.164 32.407 32.500 0.119 0.000 0.753 141 K HN 0.087 nan 8.250 nan 0.000 0.466 142 A N -0.256 122.185 122.820 -0.630 0.000 2.815 142 A HA 0.575 4.892 4.320 -0.004 0.000 0.318 142 A C 0.589 177.944 177.584 -0.381 0.000 1.186 142 A CA 0.123 51.843 52.037 -0.530 0.000 0.754 142 A CB 0.655 19.340 19.000 -0.525 0.000 1.151 142 A HN 0.238 nan 8.150 nan 0.000 0.452 143 G N 0.300 108.989 108.800 -0.184 0.000 2.797 143 G HA2 0.495 4.452 3.960 -0.004 0.000 0.195 143 G HA3 0.495 4.452 3.960 -0.004 0.000 0.195 143 G C 1.284 176.135 174.900 -0.082 0.000 1.026 143 G CA 0.927 45.957 45.100 -0.116 0.000 0.759 143 G HN 2.825 nan 8.290 nan 0.000 0.475 144 G N -0.755 107.987 108.800 -0.097 0.000 2.662 144 G HA2 0.417 4.375 3.960 -0.004 0.000 0.686 144 G HA3 0.417 4.375 3.960 -0.004 0.000 0.686 144 G C 0.809 175.687 174.900 -0.037 0.000 1.271 144 G CA 0.844 45.912 45.100 -0.054 0.000 0.816 144 G HN 1.797 nan 8.290 nan 0.000 0.608 145 A N 0.378 123.189 122.820 -0.015 0.000 1.968 145 A HA 0.160 4.477 4.320 -0.004 0.000 0.217 145 A C 2.207 179.796 177.584 0.008 0.000 1.169 145 A CA 2.349 54.389 52.037 0.004 0.000 0.638 145 A CB -0.297 18.712 19.000 0.015 0.000 0.812 145 A HN 1.150 nan 8.150 nan 0.000 0.446 146 K N -0.006 120.395 120.400 0.002 0.000 2.026 146 K HA -0.062 4.256 4.320 -0.004 0.000 0.208 146 K C 2.095 178.683 176.600 -0.020 0.000 1.048 146 K CA 1.396 57.682 56.287 -0.000 0.000 0.929 146 K CB -0.344 32.157 32.500 0.002 0.000 0.713 146 K HN 0.322 nan 8.250 nan 0.000 0.439 147 A N 0.185 122.988 122.820 -0.027 0.000 1.898 147 A HA -0.103 4.214 4.320 -0.004 0.000 0.216 147 A C 2.192 179.768 177.584 -0.013 0.000 1.181 147 A CA 2.040 54.052 52.037 -0.041 0.000 0.620 147 A CB -1.019 17.960 19.000 -0.036 0.000 0.819 147 A HN 0.445 nan 8.150 nan 0.000 0.442 148 T N 0.466 115.020 114.554 -0.000 0.000 2.720 148 T HA -0.056 4.292 4.350 -0.004 0.000 0.268 148 T C 2.168 176.910 174.700 0.071 0.000 1.037 148 T CA 1.618 63.742 62.100 0.039 0.000 1.144 148 T CB -0.413 68.472 68.868 0.029 0.000 0.864 148 T HN 0.582 nan 8.240 nan 0.000 0.444 149 A N 1.222 124.064 122.820 0.036 0.000 1.969 149 A HA 0.261 4.578 4.320 -0.004 0.000 0.218 149 A C 2.614 180.191 177.584 -0.011 0.000 1.169 149 A CA 1.606 53.670 52.037 0.045 0.000 0.635 149 A CB -0.934 18.100 19.000 0.056 0.000 0.810 149 A HN 0.500 nan 8.150 nan 0.000 0.445 150 A N -1.233 121.514 122.820 -0.122 0.000 1.898 150 A HA -0.027 4.291 4.320 -0.004 0.000 0.216 150 A C 2.035 179.279 177.584 -0.566 0.000 1.181 150 A CA 1.452 53.229 52.037 -0.434 0.000 0.620 150 A CB -0.682 17.959 19.000 -0.599 0.000 0.819 150 A HN 0.587 nan 8.150 nan 0.000 0.442 151 F N 0.555 120.283 119.950 -0.370 0.000 2.102 151 F HA -0.135 4.387 4.527 -0.008 0.000 0.298 151 F C 1.993 177.757 175.800 -0.060 0.000 1.105 151 F CA 1.695 59.566 58.000 -0.214 0.000 1.239 151 F CB -0.144 38.802 39.000 -0.089 0.000 0.991 151 F HN 0.131 nan 8.300 nan 0.000 0.474 152 L N -0.273 121.083 121.223 0.222 0.000 2.042 152 L HA -0.227 4.110 4.340 -0.004 0.000 0.210 152 L C 2.417 179.349 176.870 0.104 0.000 1.076 152 L CA 1.601 56.546 54.840 0.176 0.000 0.749 152 L CB -0.576 41.571 42.059 0.146 0.000 0.893 152 L HN 0.089 nan 8.230 nan 0.000 0.432 153 R N -1.258 119.293 120.500 0.085 0.000 2.140 153 R HA 0.098 4.435 4.340 -0.004 0.000 0.213 153 R C 0.803 177.257 176.300 0.257 0.000 1.059 153 R CA 0.004 56.195 56.100 0.152 0.000 1.000 153 R CB -0.121 30.285 30.300 0.176 0.000 0.910 153 R HN 0.092 nan 8.270 nan 0.000 0.455 154 F N 0.982 120.896 119.950 -0.061 0.000 2.586 154 F HA -0.066 4.458 4.527 -0.005 0.000 0.335 154 F C 2.224 177.966 175.800 -0.095 0.000 1.210 154 F CA -0.301 57.644 58.000 -0.092 0.000 1.359 154 F CB 0.466 39.381 39.000 -0.141 0.000 1.142 154 F HN 0.000 nan 8.300 nan 0.000 0.606 155 R N 0.578 121.129 120.500 0.086 0.000 2.062 155 R HA -0.099 4.239 4.340 -0.004 0.000 0.226 155 R C -0.079 176.226 176.300 0.008 0.000 1.125 155 R CA 1.481 57.594 56.100 0.022 0.000 0.966 155 R CB 0.066 30.354 30.300 -0.020 0.000 0.861 155 R HN 0.616 nan 8.270 nan 0.000 0.433 156 D N 0.918 121.318 120.400 -0.000 0.000 2.552 156 D HA 0.253 4.891 4.640 -0.004 0.000 0.285 156 D C -2.632 173.639 176.300 -0.048 0.000 1.206 156 D CA -2.093 51.895 54.000 -0.020 0.000 0.826 156 D CB 1.415 42.215 40.800 -0.001 0.000 1.179 156 D HN 0.131 nan 8.370 nan 0.000 0.508 157 P HA 0.251 nan 4.420 nan 0.000 0.274 157 P C -0.391 176.762 177.300 -0.246 0.000 1.237 157 P CA -0.425 62.500 63.100 -0.292 0.000 0.793 157 P CB 1.704 32.878 31.700 -0.877 0.000 0.977 158 V N -1.264 118.601 119.914 -0.082 0.000 3.087 158 V HA 0.570 4.688 4.120 -0.004 0.000 0.306 158 V C -0.418 175.715 176.094 0.065 0.000 1.187 158 V CA -1.092 61.218 62.300 0.017 0.000 0.999 158 V CB 2.123 33.959 31.823 0.022 0.000 1.049 158 V HN 0.305 nan 8.190 nan 0.000 0.431 159 M N 3.626 123.261 119.600 0.059 0.000 2.318 159 M HA 0.776 5.254 4.480 -0.004 0.000 0.347 159 M C -0.289 176.017 176.300 0.010 0.000 1.175 159 M CA -0.585 54.736 55.300 0.035 0.000 1.075 159 M CB 1.426 34.020 32.600 -0.010 0.000 1.614 159 M HN 1.008 nan 8.290 nan 0.000 0.456 160 V N -0.288 119.631 119.914 0.009 0.000 2.914 160 V HA 0.496 4.614 4.120 -0.004 0.000 0.314 160 V C 0.857 176.952 176.094 0.002 0.000 1.084 160 V CA -0.750 61.555 62.300 0.008 0.000 0.963 160 V CB 2.240 34.072 31.823 0.016 0.000 1.025 160 V HN 0.945 nan 8.190 nan 0.000 0.432 161 E N 2.162 122.368 120.200 0.009 0.000 2.106 161 E HA -0.043 4.305 4.350 -0.004 0.000 0.192 161 E C 0.731 177.352 176.600 0.034 0.000 0.984 161 E CA 1.864 58.272 56.400 0.015 0.000 0.806 161 E CB 0.320 30.028 29.700 0.013 0.000 0.750 161 E HN 1.186 nan 8.360 nan 0.000 0.458 162 S N -2.080 113.642 115.700 0.036 0.000 2.694 162 S HA 0.323 4.790 4.470 -0.004 0.000 0.273 162 S C 0.128 174.750 174.600 0.038 0.000 1.180 162 S CA -0.682 57.565 58.200 0.078 0.000 0.864 162 S CB 0.121 63.379 63.200 0.096 0.000 1.198 162 S HN 0.082 nan 8.310 nan 0.000 0.499 163 L N 0.498 121.762 121.223 0.068 0.000 2.728 163 L HA 0.465 4.803 4.340 -0.004 0.000 0.238 163 L C 0.120 177.002 176.870 0.020 0.000 1.143 163 L CA -0.268 54.569 54.840 -0.006 0.000 0.937 163 L CB -0.554 41.464 42.059 -0.069 0.000 1.225 163 L HN 0.883 nan 8.230 nan 0.000 0.507 164 K N 0.675 121.102 120.400 0.045 0.000 3.035 164 K HA -0.256 4.061 4.320 -0.004 0.000 0.262 164 K C 0.800 177.410 176.600 0.016 0.000 1.024 164 K CA 0.437 56.743 56.287 0.032 0.000 0.748 164 K CB -1.551 30.971 32.500 0.037 0.000 1.247 164 K HN 0.475 nan 8.250 nan 0.000 0.482 165 A N -0.116 122.715 122.820 0.019 0.000 2.783 165 A HA -0.326 3.991 4.320 -0.004 0.000 0.292 165 A C 1.085 178.644 177.584 -0.042 0.000 1.495 165 A CA 1.892 53.923 52.037 -0.011 0.000 0.787 165 A CB -1.382 17.602 19.000 -0.026 0.000 1.017 165 A HN 0.661 nan 8.150 nan 0.000 0.516 166 Q N -0.890 118.871 119.800 -0.065 0.000 2.319 166 Q HA 0.410 4.748 4.340 -0.004 0.000 0.202 166 Q C 1.033 176.846 176.000 -0.310 0.000 0.896 166 Q CA 0.408 56.135 55.803 -0.127 0.000 0.942 166 Q CB 0.348 29.072 28.738 -0.023 0.000 1.083 166 Q HN 1.154 nan 8.270 nan 0.000 0.510 167 A N 0.198 122.880 122.820 -0.229 0.000 2.498 167 A HA 0.020 4.337 4.320 -0.004 0.000 0.239 167 A C -0.255 177.220 177.584 -0.181 0.000 1.068 167 A CA -0.018 51.891 52.037 -0.215 0.000 0.766 167 A CB 0.177 19.108 19.000 -0.115 0.000 1.003 167 A HN 0.350 nan 8.150 nan 0.000 0.497 168 H N 0.708 119.855 119.070 0.127 0.000 2.563 168 H HA 0.407 4.962 4.556 -0.001 0.000 0.264 168 H C 1.042 176.585 175.328 0.359 0.000 0.957 168 H CA 0.942 57.150 56.048 0.266 0.000 1.173 168 H CB 0.508 30.477 29.762 0.345 0.000 1.420 168 H HN 0.903 nan 8.280 nan 0.000 0.551 169 G N -1.680 107.334 108.800 0.357 0.000 2.506 169 G HA2 0.526 4.483 3.960 -0.004 0.000 0.292 169 G HA3 0.526 4.483 3.960 -0.004 0.000 0.292 169 G C -0.822 173.960 174.900 -0.196 0.000 1.425 169 G CA -0.221 45.055 45.100 0.293 0.000 0.788 169 G HN 0.445 nan 8.290 nan 0.000 0.490 170 G N -1.338 107.226 108.800 -0.394 0.000 2.428 170 G HA2 0.626 4.584 3.960 -0.004 0.000 0.304 170 G HA3 0.626 4.584 3.960 -0.004 0.000 0.304 170 G C -1.472 173.084 174.900 -0.574 0.000 1.303 170 G CA -0.729 43.682 45.100 -1.148 0.000 0.825 170 G HN 0.719 nan 8.290 nan 0.000 0.484 171 M N 0.638 119.968 119.600 -0.450 0.000 2.446 171 M HA 0.422 4.900 4.480 -0.004 0.000 0.294 171 M C -1.949 174.312 176.300 -0.065 0.000 1.158 171 M CA -0.757 54.475 55.300 -0.114 0.000 0.899 171 M CB 2.770 35.391 32.600 0.034 0.000 1.687 171 M HN 0.538 nan 8.290 nan 0.000 0.455 172 D N 3.215 123.601 120.400 -0.023 0.000 2.425 172 D HA 0.493 5.131 4.640 -0.004 0.000 0.240 172 D C -1.479 174.827 176.300 0.009 0.000 1.080 172 D CA -0.255 53.741 54.000 -0.007 0.000 0.836 172 D CB 0.972 41.767 40.800 -0.009 0.000 1.125 172 D HN 0.524 nan 8.370 nan 0.000 0.525 173 I N 3.610 124.189 120.570 0.014 0.000 2.306 173 I HA 0.440 4.607 4.170 -0.004 0.000 0.288 173 I C 1.255 177.380 176.117 0.013 0.000 1.036 173 I CA -0.223 61.088 61.300 0.017 0.000 1.221 173 I CB 1.482 39.495 38.000 0.022 0.000 1.385 173 I HN 0.751 nan 8.210 nan 0.000 0.472 174 G N 4.049 112.856 108.800 0.012 0.000 2.163 174 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.213 174 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.213 174 G C 0.781 175.684 174.900 0.006 0.000 0.991 174 G CA -0.196 44.910 45.100 0.009 0.000 0.653 174 G HN 1.334 nan 8.290 nan 0.000 0.518 175 G N -1.480 107.323 108.800 0.005 0.000 2.256 175 G HA2 0.023 3.981 3.960 -0.004 0.000 0.272 175 G HA3 0.023 3.981 3.960 -0.004 0.000 0.272 175 G C 1.303 176.204 174.900 0.001 0.000 1.076 175 G CA 1.384 46.484 45.100 0.001 0.000 0.882 175 G HN 2.152 nan 8.290 nan 0.000 0.497 176 V N -2.796 117.120 119.914 0.003 0.000 3.506 176 V HA 0.650 4.768 4.120 -0.004 0.000 0.263 176 V C 0.996 177.093 176.094 0.004 0.000 1.203 176 V CA 0.751 63.054 62.300 0.006 0.000 1.133 176 V CB -0.447 31.383 31.823 0.011 0.000 0.802 176 V HN 1.356 nan 8.190 nan 0.000 0.459 177 L N -0.152 121.069 121.223 -0.002 0.000 0.716 177 L HA -0.136 4.202 4.340 -0.004 0.000 0.364 177 L C 0.277 177.147 176.870 -0.001 0.000 1.004 177 L CA 1.149 55.980 54.840 -0.014 0.000 1.221 177 L CB -0.769 41.272 42.059 -0.029 0.000 0.360 177 L HN 0.524 nan 8.230 nan 0.000 0.217 178 I N -1.860 118.702 120.570 -0.012 0.000 4.541 178 I HA 0.380 4.548 4.170 -0.004 0.000 0.337 178 I C 1.551 177.633 176.117 -0.059 0.000 1.338 178 I CA 0.441 61.763 61.300 0.037 0.000 1.244 178 I CB 0.799 38.822 38.000 0.038 0.000 1.417 178 I HN 0.672 nan 8.210 nan 0.000 0.501 179 G N 3.234 111.977 108.800 -0.094 0.000 2.462 179 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.220 179 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.220 179 G C 1.621 176.422 174.900 -0.165 0.000 1.121 179 G CA 1.267 46.304 45.100 -0.105 0.000 0.758 179 G HN 0.487 nan 8.290 nan 0.000 0.559 180 M N 0.230 119.655 119.600 -0.293 0.000 2.460 180 M HA 0.018 4.496 4.480 -0.004 0.000 0.263 180 M C 1.410 177.471 176.300 -0.398 0.000 1.071 180 M CA 1.283 56.364 55.300 -0.365 0.000 1.096 180 M CB -1.238 31.097 32.600 -0.441 0.000 1.408 180 M HN 0.208 nan 8.290 nan 0.000 0.463 181 H N 0.673 119.702 119.070 -0.067 0.000 2.539 181 H HA 0.469 5.017 4.556 -0.013 0.000 0.269 181 H C 0.324 175.593 175.328 -0.099 0.000 0.980 181 H CA -0.104 55.894 56.048 -0.083 0.000 1.152 181 H CB 0.328 30.034 29.762 -0.094 0.000 1.407 181 H HN 0.362 nan 8.280 nan 0.000 0.564 182 L N 2.909 124.119 121.223 -0.021 0.000 2.307 182 L HA 0.267 4.605 4.340 -0.004 0.000 0.282 182 L C 0.986 177.827 176.870 -0.048 0.000 1.051 182 L CA -0.759 54.057 54.840 -0.040 0.000 0.804 182 L CB 1.461 43.493 42.059 -0.045 0.000 1.197 182 L HN 0.114 nan 8.230 nan 0.000 0.431 183 R N 2.647 123.112 120.500 -0.057 0.000 2.641 183 R HA 0.385 4.723 4.340 -0.004 0.000 0.269 183 R C -2.644 173.644 176.300 -0.020 0.000 1.074 183 R CA -1.627 54.448 56.100 -0.041 0.000 1.133 183 R CB -0.123 30.142 30.300 -0.057 0.000 1.029 183 R HN 0.232 nan 8.270 nan 0.000 0.488 184 P HA -0.027 nan 4.420 nan 0.000 0.266 184 P C -0.951 176.353 177.300 0.007 0.000 1.195 184 P CA -0.143 62.952 63.100 -0.009 0.000 0.768 184 P CB 0.768 32.465 31.700 -0.004 0.000 0.838 185 V N 3.204 123.117 119.914 -0.002 0.000 2.417 185 V HA 0.506 4.624 4.120 -0.004 0.000 0.291 185 V C 0.402 176.470 176.094 -0.044 0.000 1.024 185 V CA -0.832 61.454 62.300 -0.024 0.000 0.861 185 V CB 1.224 33.031 31.823 -0.026 0.000 0.985 185 V HN 0.641 nan 8.190 nan 0.000 0.436 186 A N 5.134 127.923 122.820 -0.051 0.000 2.440 186 A HA 0.614 4.932 4.320 -0.004 0.000 0.251 186 A C -0.352 177.182 177.584 -0.083 0.000 1.089 186 A CA -0.110 51.885 52.037 -0.070 0.000 0.779 186 A CB 0.400 19.365 19.000 -0.058 0.000 1.022 186 A HN 0.767 nan 8.150 nan 0.000 0.492 187 V N 5.251 125.094 119.914 -0.117 0.000 2.482 187 V HA 0.329 4.447 4.120 -0.004 0.000 0.295 187 V C -2.544 173.483 176.094 -0.112 0.000 1.026 187 V CA -1.538 60.692 62.300 -0.117 0.000 0.856 187 V CB 1.707 33.441 31.823 -0.149 0.000 1.001 187 V HN 0.799 nan 8.190 nan 0.000 0.424 188 P HA 0.301 nan 4.420 nan 0.000 0.271 188 P C -0.763 176.511 177.300 -0.043 0.000 1.216 188 P CA -0.035 63.043 63.100 -0.038 0.000 0.771 188 P CB 0.644 32.329 31.700 -0.025 0.000 0.864 189 L N 3.957 125.171 121.223 -0.014 0.000 2.307 189 L HA 0.444 4.782 4.340 -0.004 0.000 0.284 189 L C 0.688 177.572 176.870 0.023 0.000 1.023 189 L CA -0.915 53.914 54.840 -0.017 0.000 0.810 189 L CB 1.259 43.305 42.059 -0.021 0.000 1.231 189 L HN 0.162 nan 8.230 nan 0.000 0.423 190 R N 4.481 124.987 120.500 0.011 0.000 2.196 190 R HA 0.489 4.827 4.340 -0.004 0.000 0.340 190 R C -0.489 175.834 176.300 0.038 0.000 1.043 190 R CA -0.328 55.786 56.100 0.024 0.000 0.883 190 R CB 0.385 30.692 30.300 0.012 0.000 1.078 190 R HN 0.528 nan 8.270 nan 0.000 0.462 191 L N 0.761 122.021 121.223 0.061 0.000 2.431 191 L HA 0.243 4.581 4.340 -0.004 0.000 0.260 191 L C 1.786 178.686 176.870 0.051 0.000 1.098 191 L CA -0.344 54.539 54.840 0.071 0.000 0.800 191 L CB 1.072 43.196 42.059 0.108 0.000 1.210 191 L HN 0.613 nan 8.230 nan 0.000 0.465 192 S N -0.457 115.271 115.700 0.046 0.000 2.406 192 S HA -0.020 4.448 4.470 -0.004 0.000 0.228 192 S C 0.656 175.277 174.600 0.035 0.000 1.020 192 S CA -0.058 58.163 58.200 0.035 0.000 0.965 192 S CB -0.273 62.945 63.200 0.031 0.000 0.798 192 S HN 0.294 nan 8.310 nan 0.000 0.488 193 V N 3.515 123.455 119.914 0.044 0.000 2.415 193 V HA 0.297 4.414 4.120 -0.004 0.000 0.267 193 V C 1.037 177.157 176.094 0.043 0.000 1.042 193 V CA -0.349 61.977 62.300 0.042 0.000 1.000 193 V CB 0.593 32.446 31.823 0.050 0.000 1.015 193 V HN 0.351 nan 8.190 nan 0.000 0.478 194 R N 2.893 123.413 120.500 0.033 0.000 2.254 194 R HA 0.341 4.679 4.340 -0.004 0.000 0.193 194 R C 0.382 176.698 176.300 0.027 0.000 0.929 194 R CA 0.377 56.495 56.100 0.030 0.000 1.038 194 R CB 0.294 30.608 30.300 0.023 0.000 1.009 194 R HN 0.550 nan 8.270 nan 0.000 0.512 195 K N 0.228 120.644 120.400 0.026 0.000 2.480 195 K HA 0.536 4.854 4.320 -0.004 0.000 0.258 195 K C -0.763 175.851 176.600 0.023 0.000 0.990 195 K CA -0.732 55.569 56.287 0.022 0.000 0.857 195 K CB 2.697 35.208 32.500 0.018 0.000 1.384 195 K HN -0.183 nan 8.250 nan 0.000 0.446 196 I N 2.140 122.722 120.570 0.021 0.000 2.448 196 I HA 0.220 4.388 4.170 -0.004 0.000 0.281 196 I C 0.632 176.759 176.117 0.017 0.000 1.027 196 I CA -0.034 61.278 61.300 0.020 0.000 1.111 196 I CB 1.018 39.030 38.000 0.021 0.000 1.236 196 I HN 1.011 nan 8.210 nan 0.000 0.452 197 G N 6.358 115.168 108.800 0.016 0.000 2.556 197 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.283 197 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.283 197 G C 0.601 175.510 174.900 0.014 0.000 1.177 197 G CA 0.033 45.142 45.100 0.015 0.000 0.978 197 G HN 0.588 nan 8.290 nan 0.000 0.554 198 E N 1.307 121.514 120.200 0.013 0.000 2.478 198 E HA 0.371 4.718 4.350 -0.004 0.000 0.194 198 E C 1.479 178.085 176.600 0.011 0.000 1.045 198 E CA 0.728 57.135 56.400 0.011 0.000 0.868 198 E CB 0.165 29.871 29.700 0.009 0.000 0.885 198 E HN 0.922 nan 8.360 nan 0.000 0.505 199 A N 1.567 124.394 122.820 0.013 0.000 2.409 199 A HA 0.286 4.603 4.320 -0.004 0.000 0.267 199 A C 0.524 178.117 177.584 0.014 0.000 1.127 199 A CA -0.347 51.697 52.037 0.013 0.000 0.795 199 A CB 0.479 19.487 19.000 0.014 0.000 1.061 199 A HN -0.052 nan 8.150 nan 0.000 0.502 200 V N 2.914 122.836 119.914 0.013 0.000 2.763 200 V HA 0.086 4.204 4.120 -0.004 0.000 0.306 200 V C 0.285 176.390 176.094 0.019 0.000 1.059 200 V CA 0.156 62.465 62.300 0.015 0.000 1.138 200 V CB 0.846 32.676 31.823 0.012 0.000 0.940 200 V HN 0.765 nan 8.190 nan 0.000 0.489 201 L N 6.809 128.047 121.223 0.024 0.000 2.313 201 L HA 0.605 4.943 4.340 -0.004 0.000 0.283 201 L C -0.575 176.316 176.870 0.036 0.000 1.013 201 L CA -0.004 54.855 54.840 0.032 0.000 0.816 201 L CB 1.271 43.354 42.059 0.041 0.000 1.236 201 L HN 0.572 nan 8.230 nan 0.000 0.419 202 L N 3.816 125.059 121.223 0.033 0.000 2.349 202 L HA 0.973 5.311 4.340 -0.004 0.000 0.278 202 L C -0.508 176.392 176.870 0.050 0.000 0.996 202 L CA -0.866 53.995 54.840 0.035 0.000 0.825 202 L CB 1.304 43.372 42.059 0.015 0.000 1.243 202 L HN 0.720 nan 8.230 nan 0.000 0.412 203 A N 2.874 125.750 122.820 0.094 0.000 2.350 203 A HA 0.978 5.295 4.320 -0.004 0.000 0.324 203 A C -0.424 177.269 177.584 0.183 0.000 1.118 203 A CA -0.319 51.828 52.037 0.183 0.000 0.783 203 A CB 1.795 21.002 19.000 0.344 0.000 1.236 203 A HN 1.057 nan 8.150 nan 0.000 0.457 204 A N 2.160 125.115 122.820 0.225 0.000 2.486 204 A HA 0.733 5.050 4.320 -0.004 0.000 0.300 204 A C -0.315 177.304 177.584 0.058 0.000 1.048 204 A CA -0.600 51.485 52.037 0.079 0.000 0.696 204 A CB 1.165 20.160 19.000 -0.007 0.000 1.278 204 A HN 1.081 nan 8.150 nan 0.000 0.405 205 K N -0.139 120.102 120.400 -0.264 0.000 2.393 205 K HA 0.882 5.200 4.320 -0.004 0.000 0.241 205 K C -0.259 176.066 176.600 -0.458 0.000 1.055 205 K CA -0.235 55.615 56.287 -0.729 0.000 0.951 205 K CB 1.445 32.960 32.500 -1.643 0.000 1.285 205 K HN 0.736 nan 8.250 nan 0.000 0.500 206 T N -1.911 112.352 114.554 -0.484 0.000 2.906 206 T HA 0.660 5.008 4.350 -0.004 0.000 0.295 206 T C -0.889 173.771 174.700 -0.066 0.000 1.075 206 T CA -1.152 60.862 62.100 -0.143 0.000 1.005 206 T CB 1.621 70.510 68.868 0.034 0.000 1.136 206 T HN 0.924 nan 8.240 nan 0.000 0.498 207 R N -0.474 120.023 120.500 -0.005 0.000 2.734 207 R HA 0.690 5.028 4.340 -0.004 0.000 0.271 207 R C -3.440 172.890 176.300 0.050 0.000 1.021 207 R CA -2.106 54.023 56.100 0.048 0.000 0.893 207 R CB 0.169 30.474 30.300 0.009 0.000 1.244 207 R HN 0.341 nan 8.270 nan 0.000 0.464 208 P HA 0.007 nan 4.420 nan 0.000 0.267 208 P C -0.900 176.424 177.300 0.040 0.000 1.200 208 P CA -0.102 63.034 63.100 0.060 0.000 0.772 208 P CB 0.508 32.252 31.700 0.072 0.000 0.855 209 K N 2.021 122.443 120.400 0.036 0.000 2.448 209 K HA 0.110 4.427 4.320 -0.004 0.000 0.278 209 K C -0.119 176.507 176.600 0.043 0.000 1.009 209 K CA -0.037 56.265 56.287 0.025 0.000 0.995 209 K CB 0.005 32.520 32.500 0.026 0.000 0.917 209 K HN 0.398 nan 8.250 nan 0.000 0.481 210 L N 4.380 125.614 121.223 0.018 0.000 2.278 210 L HA 0.220 4.557 4.340 -0.004 0.000 0.287 210 L C -0.112 176.813 176.870 0.092 0.000 1.072 210 L CA -0.577 54.284 54.840 0.035 0.000 0.819 210 L CB 0.764 42.732 42.059 -0.153 0.000 1.176 210 L HN 0.377 nan 8.230 nan 0.000 0.435 211 V N 0.411 120.456 119.914 0.219 0.000 3.001 211 V HA 1.092 5.210 4.120 -0.004 0.000 0.314 211 V C 0.029 176.253 176.094 0.216 0.000 1.099 211 V CA -0.303 62.095 62.300 0.163 0.000 0.989 211 V CB 1.552 33.429 31.823 0.091 0.000 1.040 211 V HN 0.938 nan 8.190 nan 0.000 0.434 212 G N 0.353 109.232 108.800 0.132 0.000 2.576 212 G HA2 0.485 4.443 3.960 -0.004 0.000 0.686 212 G HA3 0.485 4.443 3.960 -0.004 0.000 0.686 212 G C -0.110 174.858 174.900 0.113 0.000 1.242 212 G CA -0.063 45.093 45.100 0.094 0.000 0.819 212 G HN 1.786 nan 8.290 nan 0.000 0.655 213 G N -0.387 108.450 108.800 0.062 0.000 2.531 213 G HA2 0.698 4.656 3.960 -0.004 0.000 0.253 213 G HA3 0.698 4.656 3.960 -0.004 0.000 0.253 213 G C 1.667 176.609 174.900 0.071 0.000 1.439 213 G CA 1.032 46.167 45.100 0.058 0.000 1.056 213 G HN 2.042 nan 8.290 nan 0.000 0.555 214 A N -0.855 121.995 122.820 0.050 0.000 2.024 214 A HA -0.069 4.249 4.320 -0.004 0.000 0.220 214 A C 2.333 179.943 177.584 0.043 0.000 1.164 214 A CA 1.561 53.627 52.037 0.049 0.000 0.643 214 A CB -0.285 18.735 19.000 0.033 0.000 0.806 214 A HN 0.524 nan 8.150 nan 0.000 0.451 215 R N -0.767 119.745 120.500 0.020 0.000 2.276 215 R HA 0.277 4.615 4.340 -0.004 0.000 0.196 215 R C 0.942 177.223 176.300 -0.032 0.000 0.961 215 R CA 0.291 56.390 56.100 -0.001 0.000 1.024 215 R CB -0.162 30.129 30.300 -0.014 0.000 0.940 215 R HN 0.489 nan 8.270 nan 0.000 0.480 216 A N 1.184 123.980 122.820 -0.039 0.000 2.406 216 A HA 0.364 4.682 4.320 -0.004 0.000 0.243 216 A C 0.268 177.690 177.584 -0.270 0.000 1.082 216 A CA -0.313 51.618 52.037 -0.176 0.000 0.786 216 A CB 0.492 19.369 19.000 -0.204 0.000 1.029 216 A HN 0.091 nan 8.150 nan 0.000 0.495 217 V N -2.059 117.550 119.914 -0.508 0.000 3.040 217 V HA 0.710 4.827 4.120 -0.004 0.000 0.312 217 V C -0.688 174.911 176.094 -0.825 0.000 1.115 217 V CA -0.613 61.422 62.300 -0.441 0.000 0.998 217 V CB 1.514 33.243 31.823 -0.158 0.000 1.042 217 V HN 0.816 nan 8.190 nan 0.000 0.433 218 Y N 0.829 121.126 120.300 -0.004 0.000 2.641 218 Y HA 0.504 5.052 4.550 -0.004 0.000 0.248 218 Y C 1.008 176.908 175.900 0.000 0.000 1.170 218 Y CA 0.244 58.344 58.100 -0.002 0.000 1.201 218 Y CB 0.772 39.232 38.460 -0.001 0.000 1.232 218 Y HN 0.948 nan 8.280 nan 0.000 0.537 219 T N -3.858 110.735 114.554 0.065 0.000 2.903 219 T HA 0.326 4.674 4.350 -0.004 0.000 0.299 219 T C 0.559 175.265 174.700 0.010 0.000 1.093 219 T CA -0.981 61.148 62.100 0.048 0.000 1.002 219 T CB 2.497 71.397 68.868 0.053 0.000 1.127 219 T HN 0.130 nan 8.240 nan 0.000 0.488 220 R N 0.332 120.838 120.500 0.010 0.000 2.152 220 R HA -0.093 4.245 4.340 -0.004 0.000 0.232 220 R C 1.498 177.798 176.300 -0.001 0.000 1.117 220 R CA 1.827 57.926 56.100 -0.002 0.000 0.981 220 R CB -0.245 30.057 30.300 0.003 0.000 0.870 220 R HN 0.788 nan 8.270 nan 0.000 0.451 221 E N 0.452 120.656 120.200 0.008 0.000 2.031 221 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 221 E C 1.866 178.470 176.600 0.006 0.000 0.994 221 E CA 1.201 57.606 56.400 0.009 0.000 0.800 221 E CB -0.178 29.531 29.700 0.015 0.000 0.752 221 E HN 0.235 nan 8.360 nan 0.000 0.447 222 E N 0.244 120.448 120.200 0.007 0.000 2.160 222 E HA -0.182 4.165 4.350 -0.004 0.000 0.195 222 E C 1.976 178.566 176.600 -0.016 0.000 0.991 222 E CA 0.803 57.204 56.400 0.002 0.000 0.810 222 E CB -0.231 29.473 29.700 0.008 0.000 0.742 222 E HN 0.321 nan 8.360 nan 0.000 0.466 223 M N -0.109 119.475 119.600 -0.028 0.000 2.067 223 M HA -0.188 4.290 4.480 -0.004 0.000 0.260 223 M C 1.767 178.053 176.300 -0.023 0.000 1.069 223 M CA 1.190 56.464 55.300 -0.042 0.000 1.117 223 M CB 0.023 32.594 32.600 -0.048 0.000 1.334 223 M HN 0.077 nan 8.290 nan 0.000 0.407 224 L N 0.878 122.095 121.223 -0.010 0.000 2.046 224 L HA -0.199 4.139 4.340 -0.004 0.000 0.208 224 L C 2.387 179.263 176.870 0.010 0.000 1.077 224 L CA 1.868 56.709 54.840 0.001 0.000 0.747 224 L CB -1.450 40.612 42.059 0.004 0.000 0.896 224 L HN 0.389 nan 8.230 nan 0.000 0.432 225 K N -0.085 120.320 120.400 0.009 0.000 2.032 225 K HA -0.255 4.062 4.320 -0.004 0.000 0.209 225 K C 2.207 178.821 176.600 0.024 0.000 1.048 225 K CA 1.641 57.938 56.287 0.017 0.000 0.927 225 K CB -0.011 32.498 32.500 0.014 0.000 0.712 225 K HN -0.047 nan 8.250 nan 0.000 0.441 226 K N 0.763 121.170 120.400 0.012 0.000 2.152 226 K HA -0.053 4.265 4.320 -0.004 0.000 0.206 226 K C 1.920 178.548 176.600 0.046 0.000 1.048 226 K CA 1.158 57.455 56.287 0.017 0.000 0.933 226 K CB -0.096 32.391 32.500 -0.021 0.000 0.721 226 K HN 0.197 nan 8.250 nan 0.000 0.447 227 L N 0.074 121.317 121.223 0.034 0.000 2.217 227 L HA -0.150 4.187 4.340 -0.004 0.000 0.211 227 L C 1.931 178.868 176.870 0.111 0.000 1.107 227 L CA 1.042 55.924 54.840 0.070 0.000 0.783 227 L CB -0.194 41.886 42.059 0.035 0.000 0.919 227 L HN 0.246 nan 8.230 nan 0.000 0.442 228 E N 0.323 120.566 120.200 0.072 0.000 2.012 228 E HA -0.259 4.089 4.350 -0.004 0.000 0.197 228 E C 1.796 178.440 176.600 0.074 0.000 1.007 228 E CA 1.546 57.981 56.400 0.059 0.000 0.816 228 E CB -0.148 29.574 29.700 0.037 0.000 0.762 228 E HN 0.477 nan 8.360 nan 0.000 0.451 229 E N -0.563 119.685 120.200 0.081 0.000 2.444 229 E HA -0.208 4.140 4.350 -0.004 0.000 0.204 229 E C 1.269 177.942 176.600 0.121 0.000 1.049 229 E CA 0.588 57.038 56.400 0.082 0.000 0.872 229 E CB -0.057 29.693 29.700 0.083 0.000 0.791 229 E HN 0.237 nan 8.360 nan 0.000 0.548 230 F N 0.155 120.102 119.950 -0.006 0.000 2.537 230 F HA 0.205 4.729 4.527 -0.003 0.000 0.275 230 F C 0.863 176.659 175.800 -0.005 0.000 0.947 230 F CA -0.152 57.845 58.000 -0.006 0.000 1.238 230 F CB 0.347 39.342 39.000 -0.008 0.000 1.071 230 F HN -0.217 nan 8.300 nan 0.000 0.749 231 L N 1.579 122.878 121.223 0.127 0.000 2.473 231 L HA 0.136 4.474 4.340 -0.004 0.000 0.265 231 L C -1.745 175.114 176.870 -0.018 0.000 1.243 231 L CA -1.776 53.097 54.840 0.054 0.000 0.822 231 L CB -0.408 41.700 42.059 0.083 0.000 1.101 231 L HN 0.010 nan 8.230 nan 0.000 0.507 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 232 P CB 0.000 31.685 31.700 -0.025 0.000 0.726