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 2in5_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSQQSXVDTF RASLFDNQXX XVADQQIQAL PYSTXYLRLN EGQRIFVVLG DATA SEQUENCE YIEQEQSKWL SQDNAXLVTH NGRLLKTVKL NNNLLEVTNS GQDPLRNALA DATA SEQUENCE IKDGSRWTRD ILWSEDNHFR SATLSSTFSF AGLETLNIAG RNVLCNVWQE DATA SEQUENCE EVTSTRPEKQ WQNTFWVDSA TGQVRQSRQX LGAGVIPVEX TFLKPAPL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.334 175.328 0.009 0.000 0.993 3 H CA 0.000 56.053 56.048 0.008 0.000 1.023 3 H CB 0.000 29.766 29.762 0.007 0.000 1.292 4 S N 1.180 116.975 115.700 0.158 0.000 2.540 4 S HA 0.600 5.070 4.470 0.000 0.000 0.275 4 S C -1.083 173.587 174.600 0.116 0.000 1.123 4 S CA -1.100 57.161 58.200 0.102 0.000 0.907 4 S CB 2.438 65.662 63.200 0.041 0.000 1.081 4 S HN 0.803 nan 8.310 nan 0.000 0.476 5 Q N 0.675 120.536 119.800 0.100 0.000 2.240 5 Q HA 0.637 4.977 4.340 0.000 0.000 0.260 5 Q C -1.208 174.825 176.000 0.055 0.000 1.018 5 Q CA -1.034 54.813 55.803 0.073 0.000 0.898 5 Q CB 1.087 29.867 28.738 0.070 0.000 1.301 5 Q HN 0.642 nan 8.270 nan 0.000 0.469 6 Q N 1.247 121.076 119.800 0.047 0.000 2.363 6 Q HA 0.274 4.614 4.340 0.000 0.000 0.265 6 Q C -1.125 174.908 176.000 0.055 0.000 1.032 6 Q CA -0.277 55.554 55.803 0.046 0.000 0.746 6 Q CB 1.481 30.240 28.738 0.036 0.000 1.237 6 Q HN 0.735 nan 8.270 nan 0.000 0.475 10 D N 0.874 121.358 120.400 0.141 0.000 2.117 10 D HA -0.130 4.510 4.640 0.000 0.000 0.197 10 D C 1.893 178.259 176.300 0.109 0.000 0.987 10 D CA 2.217 56.289 54.000 0.121 0.000 0.829 10 D CB 0.001 40.856 40.800 0.092 0.000 0.961 10 D HN 0.463 nan 8.370 nan 0.000 0.460 11 T N 0.474 115.083 114.554 0.093 0.000 2.674 11 T HA -0.131 4.219 4.350 0.000 0.000 0.265 11 T C 1.821 176.458 174.700 -0.104 0.000 1.039 11 T CA 0.899 62.985 62.100 -0.024 0.000 1.150 11 T CB -0.421 68.395 68.868 -0.086 0.000 0.864 11 T HN 0.096 nan 8.240 nan 0.000 0.427 12 F N 0.813 120.789 119.950 0.043 0.000 2.456 12 F HA 0.174 4.701 4.527 0.000 0.000 0.298 12 F C 2.518 178.341 175.800 0.038 0.000 1.104 12 F CA 0.455 58.479 58.000 0.040 0.000 1.435 12 F CB -0.171 38.844 39.000 0.026 0.000 1.078 12 F HN -0.033 nan 8.300 nan 0.000 0.546 13 R N 0.531 121.148 120.500 0.195 0.000 2.073 13 R HA -0.061 4.279 4.340 0.000 0.000 0.229 13 R C 2.363 178.818 176.300 0.258 0.000 1.120 13 R CA 1.180 57.389 56.100 0.181 0.000 0.967 13 R CB -0.384 30.044 30.300 0.214 0.000 0.862 13 R HN 0.199 nan 8.270 nan 0.000 0.436 14 A N 0.075 123.021 122.820 0.210 0.000 1.877 14 A HA -0.174 4.146 4.320 0.000 0.000 0.216 14 A C 2.176 179.855 177.584 0.159 0.000 1.186 14 A CA 1.865 54.029 52.037 0.212 0.000 0.620 14 A CB -0.961 18.105 19.000 0.109 0.000 0.822 14 A HN 0.464 nan 8.150 nan 0.000 0.443 15 S N -0.604 115.133 115.700 0.061 0.000 2.374 15 S HA -0.197 4.273 4.470 0.000 0.000 0.227 15 S C 1.964 176.592 174.600 0.048 0.000 1.037 15 S CA 1.741 59.954 58.200 0.022 0.000 1.024 15 S CB -0.540 62.624 63.200 -0.060 0.000 0.861 15 S HN 0.576 nan 8.310 nan 0.000 0.456 16 L N 0.521 121.765 121.223 0.035 0.000 2.012 16 L HA 0.044 4.384 4.340 0.000 0.000 0.210 16 L C 1.759 178.554 176.870 -0.125 0.000 1.073 16 L CA 2.049 56.849 54.840 -0.067 0.000 0.748 16 L CB -1.000 40.958 42.059 -0.169 0.000 0.891 16 L HN 0.382 nan 8.230 nan 0.000 0.431 17 F N -0.421 119.599 119.950 0.115 0.000 2.661 17 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 17 F C 1.846 177.680 175.800 0.055 0.000 1.137 17 F CA 0.611 58.667 58.000 0.093 0.000 1.454 17 F CB -0.465 38.595 39.000 0.101 0.000 1.103 17 F HN 0.182 nan 8.300 nan 0.000 0.577 18 D N -0.902 119.611 120.400 0.188 0.000 2.354 18 D HA 0.008 4.648 4.640 0.000 0.000 0.209 18 D C 0.654 176.994 176.300 0.067 0.000 1.015 18 D CA 0.670 54.737 54.000 0.112 0.000 0.867 18 D CB -0.290 40.558 40.800 0.080 0.000 0.933 18 D HN 0.349 nan 8.370 nan 0.000 0.520 19 N N 0.098 118.829 118.700 0.052 0.000 2.282 19 N HA 0.081 4.821 4.740 0.000 0.000 0.240 19 N C 0.136 175.653 175.510 0.011 0.000 1.182 19 N CA -0.136 52.930 53.050 0.025 0.000 0.874 19 N CB 1.322 39.820 38.487 0.017 0.000 1.126 19 N HN 0.076 nan 8.380 nan 0.000 0.516 25 A N 1.268 124.051 122.820 -0.061 0.000 2.548 25 A HA 0.192 4.512 4.320 0.000 0.000 0.247 25 A C 1.183 178.753 177.584 -0.023 0.000 1.067 25 A CA 0.847 52.861 52.037 -0.038 0.000 0.757 25 A CB -0.007 18.966 19.000 -0.045 0.000 0.996 25 A HN 1.019 nan 8.150 nan 0.000 0.504 26 D N 1.124 121.522 120.400 -0.004 0.000 2.219 26 D HA -0.139 4.501 4.640 0.000 0.000 0.205 26 D C 1.606 177.907 176.300 0.001 0.000 0.970 26 D CA 1.433 55.439 54.000 0.011 0.000 0.851 26 D CB 0.271 41.080 40.800 0.015 0.000 0.943 26 D HN 0.722 nan 8.370 nan 0.000 0.488 27 Q N 0.164 119.958 119.800 -0.010 0.000 2.250 27 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 27 Q C 1.812 177.798 176.000 -0.024 0.000 0.941 27 Q CA 1.067 56.862 55.803 -0.014 0.000 0.872 27 Q CB -0.033 28.697 28.738 -0.013 0.000 0.965 27 Q HN 0.052 nan 8.270 nan 0.000 0.480 28 Q N -0.435 119.344 119.800 -0.035 0.000 2.172 28 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 28 Q C 1.648 177.615 176.000 -0.055 0.000 0.964 28 Q CA 0.869 56.641 55.803 -0.051 0.000 0.855 28 Q CB -0.046 28.652 28.738 -0.067 0.000 0.918 28 Q HN 0.364 nan 8.270 nan 0.000 0.444 29 I N 0.496 121.041 120.570 -0.041 0.000 2.142 29 I HA -0.275 3.895 4.170 0.000 0.000 0.240 29 I C 1.833 177.944 176.117 -0.012 0.000 1.078 29 I CA 1.616 62.909 61.300 -0.012 0.000 1.343 29 I CB -1.198 36.811 38.000 0.016 0.000 1.046 29 I HN 0.357 nan 8.210 nan 0.000 0.405 30 Q N 0.254 120.047 119.800 -0.011 0.000 2.437 30 Q HA -0.044 4.296 4.340 0.000 0.000 0.210 30 Q C 2.071 178.050 176.000 -0.036 0.000 0.972 30 Q CA 1.196 56.991 55.803 -0.014 0.000 0.903 30 Q CB -0.118 28.617 28.738 -0.005 0.000 0.967 30 Q HN 0.535 nan 8.270 nan 0.000 0.486 31 A N 0.335 123.125 122.820 -0.050 0.000 2.132 31 A HA 0.110 4.430 4.320 0.000 0.000 0.213 31 A C 0.828 178.340 177.584 -0.120 0.000 1.154 31 A CA -0.112 51.885 52.037 -0.067 0.000 0.753 31 A CB 0.112 19.080 19.000 -0.054 0.000 0.826 31 A HN 0.203 nan 8.150 nan 0.000 0.469 32 L N 1.406 122.535 121.223 -0.157 0.000 2.462 32 L HA 0.108 4.448 4.340 0.000 0.000 0.272 32 L C -0.922 175.718 176.870 -0.383 0.000 1.166 32 L CA -1.271 53.365 54.840 -0.340 0.000 0.880 32 L CB 0.792 42.655 42.059 -0.327 0.000 1.142 32 L HN 0.215 nan 8.230 nan 0.000 0.473 33 P HA -0.135 nan 4.420 nan 0.000 0.223 33 P C -0.397 176.786 177.300 -0.195 0.000 1.151 33 P CA 1.211 64.147 63.100 -0.273 0.000 0.787 33 P CB 0.042 31.636 31.700 -0.177 0.000 0.788 34 Y N -1.725 118.576 120.300 0.002 0.000 2.567 34 Y HA 0.650 5.200 4.550 -0.000 0.000 0.333 34 Y C 0.525 176.433 175.900 0.014 0.000 1.106 34 Y CA -2.072 56.021 58.100 -0.012 0.000 1.157 34 Y CB -0.163 38.274 38.460 -0.039 0.000 1.277 34 Y HN -0.351 nan 8.280 nan 0.000 0.490 35 S N 1.085 116.921 115.700 0.226 0.000 2.562 35 S HA 0.455 4.926 4.470 0.000 0.000 0.281 35 S C 0.107 174.899 174.600 0.319 0.000 1.333 35 S CA 0.090 58.424 58.200 0.224 0.000 1.052 35 S CB 0.191 63.492 63.200 0.168 0.000 0.884 35 S HN 0.896 nan 8.310 nan 0.000 0.506 39 L N 4.686 125.913 121.223 0.007 0.000 2.317 39 L HA 0.772 5.112 4.340 0.000 0.000 0.281 39 L C -0.814 176.037 176.870 -0.032 0.000 1.024 39 L CA -0.572 54.223 54.840 -0.075 0.000 0.810 39 L CB 1.545 43.552 42.059 -0.087 0.000 1.240 39 L HN 0.681 nan 8.230 nan 0.000 0.427 40 R N 4.577 125.046 120.500 -0.051 0.000 2.502 40 R HA 0.674 5.014 4.340 0.000 0.000 0.298 40 R C -2.078 174.197 176.300 -0.041 0.000 1.018 40 R CA -0.367 55.707 56.100 -0.043 0.000 0.899 40 R CB 0.950 31.221 30.300 -0.049 0.000 1.181 40 R HN 0.770 nan 8.270 nan 0.000 0.444 41 L N 4.170 125.371 121.223 -0.035 0.000 2.322 41 L HA 0.456 4.796 4.340 0.000 0.000 0.281 41 L C -0.033 176.815 176.870 -0.037 0.000 1.014 41 L CA -1.004 53.815 54.840 -0.035 0.000 0.815 41 L CB 1.786 43.828 42.059 -0.028 0.000 1.247 41 L HN 0.846 nan 8.230 nan 0.000 0.421 42 N N 3.247 121.921 118.700 -0.043 0.000 2.725 42 N HA -0.202 4.538 4.740 0.000 0.000 0.251 42 N C -0.129 175.358 175.510 -0.039 0.000 1.031 42 N CA 1.015 54.039 53.050 -0.044 0.000 0.720 42 N CB -0.599 37.864 38.487 -0.040 0.000 0.930 42 N HN 0.783 nan 8.380 nan 0.000 0.543 43 E N -3.767 116.410 120.200 -0.039 0.000 2.805 43 E HA -0.244 4.106 4.350 0.000 0.000 0.266 43 E C 1.189 177.767 176.600 -0.037 0.000 1.092 43 E CA 1.400 57.778 56.400 -0.036 0.000 0.781 43 E CB -1.699 27.981 29.700 -0.033 0.000 1.379 43 E HN 0.729 nan 8.360 nan 0.000 0.433 44 G N 0.397 109.175 108.800 -0.036 0.000 2.580 44 G HA2 0.167 4.127 3.960 0.000 0.000 0.225 44 G HA3 0.167 4.127 3.960 0.000 0.000 0.225 44 G C 0.179 175.057 174.900 -0.038 0.000 1.521 44 G CA -0.043 45.036 45.100 -0.034 0.000 1.068 44 G HN 0.119 nan 8.290 nan 0.000 0.564 45 Q N -0.427 119.352 119.800 -0.034 0.000 2.243 45 Q HA 0.325 4.665 4.340 0.000 0.000 0.252 45 Q C 0.451 176.429 176.000 -0.036 0.000 0.909 45 Q CA -0.592 55.188 55.803 -0.038 0.000 0.922 45 Q CB 0.925 29.645 28.738 -0.030 0.000 1.215 45 Q HN 0.476 nan 8.270 nan 0.000 0.427 46 R N 4.630 125.095 120.500 -0.059 0.000 2.489 46 R HA 0.251 4.591 4.340 0.000 0.000 0.287 46 R C -0.606 175.702 176.300 0.013 0.000 1.053 46 R CA 0.053 56.118 56.100 -0.059 0.000 1.036 46 R CB -0.182 30.010 30.300 -0.181 0.000 0.966 46 R HN 0.806 nan 8.270 nan 0.000 0.432 47 I N 0.943 121.567 120.570 0.090 0.000 2.785 47 I HA 0.474 4.645 4.170 0.000 0.000 0.302 47 I C -1.232 175.091 176.117 0.343 0.000 1.069 47 I CA -1.193 60.213 61.300 0.176 0.000 1.045 47 I CB 1.731 39.791 38.000 0.099 0.000 1.236 47 I HN 0.434 nan 8.210 nan 0.000 0.429 48 F N 5.339 125.451 119.950 0.271 0.000 2.411 48 F HA 0.676 5.203 4.527 0.000 0.000 0.350 48 F C -0.581 175.404 175.800 0.308 0.000 1.114 48 F CA -0.246 57.945 58.000 0.319 0.000 1.135 48 F CB 1.297 40.518 39.000 0.368 0.000 1.120 48 F HN 0.260 nan 8.300 nan 0.000 0.495 49 V N 6.748 126.471 119.914 -0.317 0.000 2.823 49 V HA 0.575 4.695 4.120 0.000 0.000 0.312 49 V C -0.858 175.093 176.094 -0.239 0.000 1.072 49 V CA -0.979 61.252 62.300 -0.115 0.000 0.937 49 V CB 1.841 33.634 31.823 -0.051 0.000 1.013 49 V HN 0.603 nan 8.190 nan 0.000 0.430 50 V N 4.683 124.613 119.914 0.026 0.000 2.815 50 V HA 0.635 4.755 4.120 0.000 0.000 0.314 50 V C -0.858 175.257 176.094 0.035 0.000 1.064 50 V CA -0.868 61.445 62.300 0.022 0.000 0.952 50 V CB 1.976 33.770 31.823 -0.048 0.000 1.020 50 V HN 0.769 nan 8.190 nan 0.000 0.439 51 L N 5.958 127.079 121.223 -0.171 0.000 2.295 51 L HA 0.586 4.926 4.340 0.000 0.000 0.288 51 L C 1.066 177.654 176.870 -0.469 0.000 1.079 51 L CA 1.191 55.638 54.840 -0.655 0.000 0.830 51 L CB 0.687 42.149 42.059 -0.996 0.000 1.200 51 L HN 0.753 nan 8.230 nan 0.000 0.438 52 G N 4.807 113.320 108.800 -0.479 0.000 2.395 52 G HA2 -0.001 3.959 3.960 0.000 0.000 0.214 52 G HA3 -0.001 3.959 3.960 0.000 0.000 0.214 52 G C -0.305 174.475 174.900 -0.200 0.000 1.177 52 G CA 1.168 46.063 45.100 -0.342 0.000 0.794 52 G HN 0.691 nan 8.290 nan 0.000 0.532 53 Y N -2.414 117.758 120.300 -0.212 0.000 2.741 53 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 53 Y C -1.328 174.474 175.900 -0.163 0.000 1.226 53 Y CA -2.187 55.815 58.100 -0.163 0.000 1.072 53 Y CB 0.674 39.074 38.460 -0.101 0.000 1.331 53 Y HN -0.051 nan 8.280 nan 0.000 0.453 54 I N 1.600 122.228 120.570 0.098 0.000 2.465 54 I HA 0.493 4.663 4.170 0.000 0.000 0.291 54 I C -1.144 175.033 176.117 0.100 0.000 1.014 54 I CA -0.716 60.608 61.300 0.040 0.000 1.093 54 I CB 2.187 40.173 38.000 -0.023 0.000 1.267 54 I HN 0.639 nan 8.210 nan 0.000 0.431 55 E N 5.019 125.283 120.200 0.107 0.000 2.246 55 E HA 0.375 4.725 4.350 0.000 0.000 0.266 55 E C -1.234 175.409 176.600 0.072 0.000 0.880 55 E CA -0.784 55.669 56.400 0.089 0.000 0.762 55 E CB 1.753 31.521 29.700 0.113 0.000 1.180 55 E HN 0.402 nan 8.360 nan 0.000 0.416 56 Q N 2.107 121.938 119.800 0.051 0.000 2.439 56 Q HA -0.258 4.083 4.340 0.000 0.000 0.325 56 Q C -0.728 175.306 176.000 0.057 0.000 1.372 56 Q CA 1.224 57.052 55.803 0.042 0.000 0.909 56 Q CB -1.643 27.118 28.738 0.038 0.000 1.167 56 Q HN 0.746 nan 8.270 nan 0.000 0.418 57 E N -2.049 118.194 120.200 0.071 0.000 2.722 57 E HA -0.328 4.022 4.350 0.000 0.000 0.265 57 E C -0.377 176.343 176.600 0.201 0.000 1.081 57 E CA 0.866 57.344 56.400 0.130 0.000 0.781 57 E CB -0.633 29.138 29.700 0.118 0.000 1.372 57 E HN 0.648 nan 8.360 nan 0.000 0.423 58 Q N 0.281 120.159 119.800 0.130 0.000 2.333 58 Q HA 0.351 4.691 4.340 0.000 0.000 0.268 58 Q C -0.958 175.084 176.000 0.070 0.000 1.007 58 Q CA -0.339 55.547 55.803 0.139 0.000 0.810 58 Q CB 1.867 30.680 28.738 0.125 0.000 1.264 58 Q HN -0.049 nan 8.270 nan 0.000 0.452 59 S N 2.747 118.485 115.700 0.063 0.000 2.465 59 S HA 0.255 4.725 4.470 0.000 0.000 0.279 59 S C -0.546 173.953 174.600 -0.168 0.000 1.201 59 S CA -0.434 57.697 58.200 -0.116 0.000 1.053 59 S CB 0.379 63.552 63.200 -0.045 0.000 0.953 59 S HN 0.294 nan 8.310 nan 0.000 0.488 60 K N 2.976 123.136 120.400 -0.400 0.000 2.334 60 K HA 0.346 4.666 4.320 0.000 0.000 0.265 60 K C -1.296 174.987 176.600 -0.528 0.000 1.039 60 K CA -0.144 55.918 56.287 -0.376 0.000 0.920 60 K CB 0.566 32.736 32.500 -0.550 0.000 1.160 60 K HN 0.502 nan 8.250 nan 0.000 0.451 61 W N 4.456 125.660 121.300 -0.159 0.000 2.417 61 W HA 0.467 5.126 4.660 -0.000 0.000 0.317 61 W C -0.356 176.097 176.519 -0.111 0.000 1.121 61 W CA -0.651 56.614 57.345 -0.132 0.000 1.208 61 W CB 0.538 29.953 29.460 -0.074 0.000 1.253 61 W HN 0.204 nan 8.180 nan 0.000 0.533 62 L N 3.581 124.864 121.223 0.100 0.000 2.329 62 L HA 0.516 4.856 4.340 0.000 0.000 0.279 62 L C 0.702 177.665 176.870 0.155 0.000 1.014 62 L CA -0.794 54.102 54.840 0.092 0.000 0.814 62 L CB 1.494 43.587 42.059 0.056 0.000 1.257 62 L HN 0.570 nan 8.230 nan 0.000 0.424 63 S N 1.018 116.784 115.700 0.109 0.000 2.666 63 S HA 0.192 4.662 4.470 0.000 0.000 0.279 63 S C 0.641 175.196 174.600 -0.076 0.000 1.149 63 S CA -0.431 57.813 58.200 0.073 0.000 1.020 63 S CB 1.313 64.516 63.200 0.005 0.000 1.127 63 S HN 0.737 nan 8.310 nan 0.000 0.537 64 Q N -0.229 119.270 119.800 -0.501 0.000 2.123 64 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 64 Q C 0.886 176.678 176.000 -0.346 0.000 0.966 64 Q CA 1.598 56.836 55.803 -0.943 0.000 0.845 64 Q CB -0.305 27.610 28.738 -1.372 0.000 0.907 64 Q HN 0.849 nan 8.270 nan 0.000 0.439 65 D N 0.083 120.358 120.400 -0.209 0.000 2.336 65 D HA -0.090 4.550 4.640 0.000 0.000 0.229 65 D C -0.188 176.085 176.300 -0.045 0.000 1.061 65 D CA 0.226 54.165 54.000 -0.101 0.000 0.875 65 D CB -0.330 40.425 40.800 -0.074 0.000 0.904 65 D HN 0.283 nan 8.370 nan 0.000 0.525 66 N N -1.285 117.396 118.700 -0.032 0.000 2.754 66 N HA -0.219 4.521 4.740 0.000 0.000 0.248 66 N C -0.726 174.803 175.510 0.031 0.000 1.093 66 N CA 0.755 53.818 53.050 0.021 0.000 0.699 66 N CB -1.364 37.142 38.487 0.032 0.000 1.016 66 N HN 0.310 nan 8.380 nan 0.000 0.552 70 V N 1.698 121.750 119.914 0.230 0.000 2.448 70 V HA 0.929 5.049 4.120 0.000 0.000 0.295 70 V C 0.029 176.290 176.094 0.277 0.000 1.025 70 V CA -0.163 62.286 62.300 0.247 0.000 0.859 70 V CB 1.875 33.805 31.823 0.178 0.000 0.988 70 V HN 0.874 nan 8.190 nan 0.000 0.431 71 T N 0.278 115.039 114.554 0.346 0.000 2.812 71 T HA 0.576 4.926 4.350 0.000 0.000 0.294 71 T C -1.215 173.665 174.700 0.300 0.000 1.159 71 T CA -0.676 61.620 62.100 0.327 0.000 1.008 71 T CB 2.291 71.385 68.868 0.376 0.000 1.289 71 T HN 0.747 nan 8.240 nan 0.000 0.514 72 H N 1.312 120.477 119.070 0.159 0.000 3.181 72 H HA 0.336 4.893 4.556 0.000 0.000 0.331 72 H C -0.254 175.085 175.328 0.019 0.000 0.988 72 H CA -0.165 55.929 56.048 0.078 0.000 1.449 72 H CB 0.807 30.585 29.762 0.027 0.000 1.749 72 H HN 0.895 nan 8.280 nan 0.000 0.501 73 N N 3.359 121.793 118.700 -0.444 0.000 2.688 73 N HA -0.214 4.526 4.740 0.000 0.000 0.258 73 N C 1.191 176.601 175.510 -0.166 0.000 1.016 73 N CA 2.136 54.990 53.050 -0.327 0.000 0.747 73 N CB -1.171 37.134 38.487 -0.304 0.000 0.895 73 N HN 1.150 nan 8.380 nan 0.000 0.543 74 G N -0.841 107.874 108.800 -0.140 0.000 2.267 74 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 74 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 74 G C 0.217 175.313 174.900 0.328 0.000 0.998 74 G CA 0.687 45.859 45.100 0.121 0.000 0.620 74 G HN 0.777 nan 8.290 nan 0.000 0.529 75 R N 0.392 121.018 120.500 0.211 0.000 2.298 75 R HA 0.633 4.974 4.340 0.000 0.000 0.310 75 R C 0.047 176.513 176.300 0.277 0.000 1.068 75 R CA -0.802 55.458 56.100 0.265 0.000 0.957 75 R CB 0.474 30.872 30.300 0.163 0.000 1.003 75 R HN 0.334 nan 8.270 nan 0.000 0.454 76 L N 5.961 127.356 121.223 0.288 0.000 2.313 76 L HA 0.246 4.586 4.340 0.000 0.000 0.282 76 L C -0.185 176.822 176.870 0.229 0.000 1.092 76 L CA 0.523 55.502 54.840 0.230 0.000 0.831 76 L CB 0.769 42.939 42.059 0.184 0.000 1.159 76 L HN 0.892 nan 8.230 nan 0.000 0.442 77 L N 3.883 125.236 121.223 0.216 0.000 2.609 77 L HA 0.375 4.715 4.340 0.000 0.000 0.230 77 L C 0.444 177.422 176.870 0.179 0.000 1.064 77 L CA -0.052 54.912 54.840 0.206 0.000 0.873 77 L CB 0.045 42.226 42.059 0.203 0.000 1.139 77 L HN 0.601 nan 8.230 nan 0.000 0.490 78 K N 0.253 120.754 120.400 0.170 0.000 2.622 78 K HA 0.327 4.647 4.320 0.000 0.000 0.273 78 K C -1.444 175.241 176.600 0.142 0.000 0.957 78 K CA -0.319 56.060 56.287 0.154 0.000 0.861 78 K CB 1.959 34.547 32.500 0.147 0.000 1.405 78 K HN -0.041 nan 8.250 nan 0.000 0.406 79 T N -1.038 113.594 114.554 0.129 0.000 2.906 79 T HA 0.753 5.103 4.350 0.000 0.000 0.295 79 T C -0.977 173.785 174.700 0.103 0.000 1.061 79 T CA -0.710 61.456 62.100 0.110 0.000 1.000 79 T CB 1.759 70.683 68.868 0.092 0.000 1.103 79 T HN 0.189 nan 8.240 nan 0.000 0.486 80 V N 2.382 122.350 119.914 0.089 0.000 2.808 80 V HA 0.606 4.726 4.120 0.000 0.000 0.308 80 V C -0.644 175.487 176.094 0.063 0.000 1.099 80 V CA -1.292 61.057 62.300 0.081 0.000 0.920 80 V CB 1.762 33.636 31.823 0.086 0.000 1.014 80 V HN 1.027 nan 8.190 nan 0.000 0.425 81 K N 2.155 122.587 120.400 0.054 0.000 3.167 81 K HA -0.146 4.174 4.320 0.000 0.000 0.272 81 K C -0.730 175.885 176.600 0.026 0.000 1.137 81 K CA 0.534 56.843 56.287 0.037 0.000 0.800 81 K CB -1.521 31.000 32.500 0.035 0.000 1.253 81 K HN 0.602 nan 8.250 nan 0.000 0.497 82 L N -0.755 120.485 121.223 0.028 0.000 2.286 82 L HA 0.318 4.658 4.340 0.000 0.000 0.265 82 L C 1.784 178.660 176.870 0.009 0.000 1.012 82 L CA -1.052 53.798 54.840 0.018 0.000 0.818 82 L CB 0.905 42.980 42.059 0.025 0.000 1.337 82 L HN -0.171 nan 8.230 nan 0.000 0.438 83 N N 0.113 118.812 118.700 -0.002 0.000 2.036 83 N HA -0.127 4.613 4.740 0.000 0.000 0.195 83 N C -0.209 175.293 175.510 -0.013 0.000 1.037 83 N CA 1.480 54.522 53.050 -0.014 0.000 0.855 83 N CB -0.053 38.423 38.487 -0.019 0.000 1.033 83 N HN 0.446 nan 8.380 nan 0.000 0.423 84 N N 0.563 119.269 118.700 0.010 0.000 2.284 84 N HA 0.294 5.034 4.740 0.000 0.000 0.300 84 N C -1.427 174.127 175.510 0.073 0.000 1.047 84 N CA -0.455 52.618 53.050 0.038 0.000 0.821 84 N CB 1.298 39.826 38.487 0.068 0.000 1.337 84 N HN 0.084 nan 8.380 nan 0.000 0.482 85 N N 0.948 119.710 118.700 0.103 0.000 2.272 85 N HA 0.323 5.063 4.740 0.000 0.000 0.305 85 N C -0.903 174.729 175.510 0.204 0.000 1.103 85 N CA -0.600 52.527 53.050 0.128 0.000 0.791 85 N CB 2.419 40.972 38.487 0.109 0.000 1.356 85 N HN 0.353 nan 8.380 nan 0.000 0.486 86 L N 2.069 123.403 121.223 0.184 0.000 2.290 86 L HA 0.320 4.660 4.340 0.000 0.000 0.284 86 L C 0.501 177.498 176.870 0.212 0.000 1.078 86 L CA 0.209 55.185 54.840 0.225 0.000 0.815 86 L CB 0.282 42.436 42.059 0.158 0.000 1.162 86 L HN 0.585 nan 8.230 nan 0.000 0.435 87 L N 3.085 124.454 121.223 0.244 0.000 2.357 87 L HA 0.386 4.726 4.340 0.000 0.000 0.211 87 L C 0.619 177.590 176.870 0.169 0.000 1.075 87 L CA 0.196 55.156 54.840 0.200 0.000 0.830 87 L CB 0.140 42.331 42.059 0.221 0.000 0.996 87 L HN 0.721 nan 8.230 nan 0.000 0.467 88 E N -0.540 119.769 120.200 0.182 0.000 2.388 88 E HA 0.433 4.783 4.350 0.000 0.000 0.280 88 E C -1.895 174.802 176.600 0.162 0.000 1.019 88 E CA -0.416 56.075 56.400 0.153 0.000 0.806 88 E CB 2.894 32.667 29.700 0.122 0.000 1.246 88 E HN -0.262 nan 8.360 nan 0.000 0.443 89 V N 2.208 122.213 119.914 0.151 0.000 2.623 89 V HA 0.401 4.521 4.120 0.000 0.000 0.304 89 V C 0.153 176.335 176.094 0.147 0.000 1.054 89 V CA -0.584 61.808 62.300 0.154 0.000 0.882 89 V CB 1.615 33.562 31.823 0.206 0.000 1.002 89 V HN 0.859 nan 8.190 nan 0.000 0.424 90 T N 0.615 115.236 114.554 0.113 0.000 2.897 90 T HA 0.439 4.789 4.350 0.000 0.000 0.278 90 T C 0.601 175.408 174.700 0.178 0.000 0.981 90 T CA -0.149 62.018 62.100 0.112 0.000 0.973 90 T CB 0.769 69.677 68.868 0.067 0.000 1.092 90 T HN 0.879 nan 8.240 nan 0.000 0.543 91 N N 0.038 118.841 118.700 0.172 0.000 2.708 91 N HA -0.233 4.507 4.740 0.000 0.000 0.251 91 N C 0.974 176.749 175.510 0.442 0.000 1.017 91 N CA 0.879 54.079 53.050 0.250 0.000 0.742 91 N CB -1.262 37.370 38.487 0.242 0.000 0.943 91 N HN 0.797 nan 8.380 nan 0.000 0.539 92 S N -2.880 113.005 115.700 0.309 0.000 2.522 92 S HA 0.087 4.557 4.470 0.000 0.000 0.227 92 S C 1.993 176.549 174.600 -0.075 0.000 0.986 92 S CA 0.656 59.008 58.200 0.252 0.000 0.929 92 S CB -0.015 63.297 63.200 0.186 0.000 0.769 92 S HN 0.500 nan 8.310 nan 0.000 0.529 93 G N 0.349 109.116 108.800 -0.054 0.000 2.650 93 G HA2 0.003 3.963 3.960 0.000 0.000 0.214 93 G HA3 0.003 3.963 3.960 0.000 0.000 0.214 93 G C 1.319 176.086 174.900 -0.222 0.000 1.136 93 G CA 0.119 45.128 45.100 -0.153 0.000 0.789 93 G HN 0.490 nan 8.290 nan 0.000 0.536 94 Q N 0.348 120.010 119.800 -0.230 0.000 2.220 94 Q HA 0.166 4.506 4.340 0.000 0.000 0.205 94 Q C -0.235 175.249 176.000 -0.860 0.000 0.865 94 Q CA -0.356 55.250 55.803 -0.329 0.000 0.960 94 Q CB 0.252 28.969 28.738 -0.036 0.000 1.097 94 Q HN 0.380 nan 8.270 nan 0.000 0.493 95 D N 0.183 119.871 120.400 -1.187 0.000 2.383 95 D HA 0.025 4.665 4.640 0.000 0.000 0.252 95 D C -1.482 174.266 176.300 -0.920 0.000 1.166 95 D CA -1.832 51.177 54.000 -1.652 0.000 0.879 95 D CB 1.258 41.116 40.800 -1.569 0.000 1.164 95 D HN 0.016 nan 8.370 nan 0.000 0.462 96 P HA -0.162 nan 4.420 nan 0.000 0.218 96 P C 1.549 178.470 177.300 -0.632 0.000 1.146 96 P CA 0.855 63.467 63.100 -0.813 0.000 0.813 96 P CB 0.189 31.131 31.700 -1.264 0.000 0.778 97 L N -0.909 119.982 121.223 -0.555 0.000 2.549 97 L HA -0.042 4.298 4.340 0.000 0.000 0.229 97 L C 2.730 179.480 176.870 -0.199 0.000 1.158 97 L CA 0.788 55.423 54.840 -0.341 0.000 0.842 97 L CB -0.630 41.237 42.059 -0.321 0.000 0.952 97 L HN -0.078 nan 8.230 nan 0.000 0.452 98 R N -0.145 120.209 120.500 -0.243 0.000 2.189 98 R HA -0.044 4.296 4.340 0.000 0.000 0.223 98 R C 0.707 176.952 176.300 -0.092 0.000 1.092 98 R CA 0.584 56.618 56.100 -0.110 0.000 0.989 98 R CB -0.059 30.082 30.300 -0.265 0.000 0.876 98 R HN 0.187 nan 8.270 nan 0.000 0.457 99 N N -0.283 118.315 118.700 -0.171 0.000 2.711 99 N HA 0.151 4.891 4.740 0.000 0.000 0.263 99 N C -0.027 175.384 175.510 -0.164 0.000 1.667 99 N CA 0.011 52.978 53.050 -0.138 0.000 0.785 99 N CB 1.087 39.486 38.487 -0.146 0.000 1.231 99 N HN 0.033 nan 8.380 nan 0.000 0.503 100 A N 1.202 123.943 122.820 -0.131 0.000 1.986 100 A HA -0.111 4.209 4.320 0.000 0.000 0.220 100 A C 1.947 179.520 177.584 -0.019 0.000 1.171 100 A CA 1.060 53.031 52.037 -0.111 0.000 0.640 100 A CB -0.210 18.773 19.000 -0.027 0.000 0.811 100 A HN 0.567 nan 8.150 nan 0.000 0.451 101 L N -1.499 119.728 121.223 0.006 0.000 2.240 101 L HA -0.041 4.299 4.340 0.000 0.000 0.211 101 L C 2.508 179.393 176.870 0.025 0.000 1.106 101 L CA 0.779 55.652 54.840 0.056 0.000 0.793 101 L CB -0.268 41.814 42.059 0.038 0.000 0.927 101 L HN 0.416 nan 8.230 nan 0.000 0.446 102 A N -0.203 122.589 122.820 -0.048 0.000 2.370 102 A HA 0.246 4.566 4.320 0.000 0.000 0.238 102 A C 0.822 178.328 177.584 -0.131 0.000 1.289 102 A CA -0.289 51.704 52.037 -0.073 0.000 0.885 102 A CB -0.523 18.423 19.000 -0.091 0.000 0.961 102 A HN 0.225 nan 8.150 nan 0.000 0.499 103 I N 1.141 121.601 120.570 -0.184 0.000 2.452 103 I HA 0.069 4.239 4.170 0.000 0.000 0.287 103 I C 0.198 176.219 176.117 -0.161 0.000 1.079 103 I CA 0.205 61.264 61.300 -0.401 0.000 1.387 103 I CB 0.791 38.230 38.000 -0.936 0.000 1.404 103 I HN 0.169 nan 8.210 nan 0.000 0.522 104 K N 4.298 124.618 120.400 -0.134 0.000 2.110 104 K HA 0.206 4.527 4.320 0.000 0.000 0.263 104 K C -0.582 176.124 176.600 0.178 0.000 0.975 104 K CA -0.895 55.430 56.287 0.062 0.000 0.895 104 K CB 1.057 33.559 32.500 0.004 0.000 1.060 104 K HN 0.419 nan 8.250 nan 0.000 0.448 105 D N 0.649 121.266 120.400 0.362 0.000 2.451 105 D HA 0.089 4.729 4.640 0.000 0.000 0.254 105 D C 0.834 177.274 176.300 0.234 0.000 1.204 105 D CA 1.745 56.003 54.000 0.431 0.000 0.896 105 D CB 0.193 41.170 40.800 0.295 0.000 1.136 105 D HN 0.712 nan 8.370 nan 0.000 0.499 106 G N 2.242 111.186 108.800 0.241 0.000 2.168 106 G HA2 -0.209 3.751 3.960 0.000 0.000 0.197 106 G HA3 -0.209 3.751 3.960 0.000 0.000 0.197 106 G C 0.427 175.376 174.900 0.081 0.000 0.997 106 G CA 0.028 45.214 45.100 0.143 0.000 0.658 106 G HN 0.584 nan 8.290 nan 0.000 0.513 107 S N 1.029 116.745 115.700 0.027 0.000 2.558 107 S HA 0.513 4.983 4.470 0.000 0.000 0.288 107 S C 0.784 175.369 174.600 -0.025 0.000 1.318 107 S CA 0.151 58.281 58.200 -0.116 0.000 1.056 107 S CB 0.714 63.662 63.200 -0.420 0.000 0.853 107 S HN 0.546 nan 8.310 nan 0.000 0.505 108 R N 0.653 121.137 120.500 -0.026 0.000 2.892 108 R HA 0.614 4.954 4.340 0.000 0.000 0.265 108 R C -1.431 174.956 176.300 0.145 0.000 1.025 108 R CA -0.793 55.353 56.100 0.077 0.000 0.982 108 R CB 1.723 32.060 30.300 0.062 0.000 1.185 108 R HN 0.642 nan 8.270 nan 0.000 0.484 109 W N 0.437 121.714 121.300 -0.039 0.000 3.707 109 W HA 0.327 4.985 4.660 -0.002 0.000 0.294 109 W C -1.790 174.723 176.519 -0.010 0.000 1.248 109 W CA -0.153 57.165 57.345 -0.044 0.000 1.217 109 W CB 1.771 31.197 29.460 -0.056 0.000 1.306 109 W HN 0.391 nan 8.180 nan 0.000 0.532 110 T N 7.374 121.833 114.554 -0.158 0.000 2.848 110 T HA 0.795 5.145 4.350 0.000 0.000 0.285 110 T C -0.603 173.801 174.700 -0.493 0.000 0.995 110 T CA -0.702 61.210 62.100 -0.313 0.000 0.970 110 T CB 1.536 70.348 68.868 -0.094 0.000 0.976 110 T HN 0.470 nan 8.240 nan 0.000 0.441 111 R N 1.715 121.895 120.500 -0.532 0.000 2.728 111 R HA 0.527 4.867 4.340 0.000 0.000 0.274 111 R C -2.130 174.039 176.300 -0.218 0.000 1.030 111 R CA -0.783 55.084 56.100 -0.389 0.000 0.876 111 R CB 0.782 30.699 30.300 -0.638 0.000 1.259 111 R HN 0.425 nan 8.270 nan 0.000 0.468 112 D N 1.140 121.486 120.400 -0.090 0.000 2.340 112 D HA 0.626 5.266 4.640 0.000 0.000 0.240 112 D C 0.072 176.402 176.300 0.050 0.000 1.001 112 D CA -0.399 53.600 54.000 -0.002 0.000 0.888 112 D CB 2.283 43.101 40.800 0.031 0.000 1.310 112 D HN 0.510 nan 8.370 nan 0.000 0.474 113 I N -1.874 118.777 120.570 0.134 0.000 2.785 113 I HA 0.662 4.832 4.170 0.000 0.000 0.302 113 I C -1.530 174.784 176.117 0.328 0.000 1.069 113 I CA -1.173 60.252 61.300 0.209 0.000 1.045 113 I CB 2.337 40.453 38.000 0.194 0.000 1.236 113 I HN 0.077 nan 8.210 nan 0.000 0.429 114 L N 5.515 126.940 121.223 0.336 0.000 2.406 114 L HA 0.693 5.033 4.340 0.000 0.000 0.272 114 L C -1.496 175.628 176.870 0.424 0.000 0.980 114 L CA -0.037 54.990 54.840 0.312 0.000 0.831 114 L CB 1.584 43.751 42.059 0.179 0.000 1.253 114 L HN 0.911 nan 8.230 nan 0.000 0.406 115 W N 3.453 124.821 121.300 0.115 0.000 3.083 115 W HA 0.825 5.485 4.660 -0.001 0.000 0.333 115 W C -1.226 175.336 176.519 0.071 0.000 1.217 115 W CA -0.769 56.631 57.345 0.091 0.000 1.170 115 W CB 0.850 30.337 29.460 0.046 0.000 1.437 115 W HN 0.733 nan 8.180 nan 0.000 0.557 116 S N 0.946 116.665 115.700 0.030 0.000 2.541 116 S HA 0.594 5.064 4.470 0.000 0.000 0.283 116 S C -0.859 173.663 174.600 -0.130 0.000 1.196 116 S CA -0.666 57.391 58.200 -0.239 0.000 1.062 116 S CB 1.831 64.856 63.200 -0.292 0.000 1.009 116 S HN 0.669 nan 8.310 nan 0.000 0.502 117 E N 1.106 121.164 120.200 -0.237 0.000 2.316 117 E HA 0.290 4.640 4.350 0.000 0.000 0.254 117 E C -1.416 175.049 176.600 -0.225 0.000 0.902 117 E CA -0.399 55.936 56.400 -0.109 0.000 0.801 117 E CB 0.387 30.075 29.700 -0.021 0.000 1.270 117 E HN 0.684 nan 8.360 nan 0.000 0.414 118 D N 3.692 123.955 120.400 -0.228 0.000 2.746 118 D HA -0.207 4.433 4.640 0.000 0.000 0.236 118 D C -0.415 175.586 176.300 -0.500 0.000 1.129 118 D CA 1.414 55.210 54.000 -0.340 0.000 0.691 118 D CB -1.605 38.958 40.800 -0.395 0.000 1.077 118 D HN 0.885 nan 8.370 nan 0.000 0.432 119 N N -1.546 116.939 118.700 -0.358 0.000 2.753 119 N HA -0.262 4.478 4.740 0.000 0.000 0.251 119 N C -0.484 174.801 175.510 -0.376 0.000 1.097 119 N CA 1.521 54.359 53.050 -0.354 0.000 0.786 119 N CB -1.230 37.132 38.487 -0.208 0.000 1.137 119 N HN 0.684 nan 8.380 nan 0.000 0.566 120 H N -0.943 117.854 119.070 -0.456 0.000 2.469 120 H HA 0.379 4.935 4.556 -0.000 0.000 0.342 120 H C -0.396 174.589 175.328 -0.572 0.000 1.115 120 H CA -1.020 54.777 56.048 -0.419 0.000 1.204 120 H CB 0.737 30.370 29.762 -0.215 0.000 1.492 120 H HN -0.075 nan 8.280 nan 0.000 0.499 121 F N 2.761 122.676 119.950 -0.059 0.000 2.410 121 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 121 F C 0.705 176.311 175.800 -0.323 0.000 1.106 121 F CA -0.484 57.404 58.000 -0.188 0.000 1.163 121 F CB 0.504 39.432 39.000 -0.119 0.000 1.129 121 F HN 0.303 nan 8.300 nan 0.000 0.516 122 R N 1.321 121.533 120.500 -0.480 0.000 2.854 122 R HA 0.771 5.111 4.340 0.000 0.000 0.271 122 R C -0.851 175.006 176.300 -0.739 0.000 0.994 122 R CA -0.961 54.672 56.100 -0.778 0.000 0.945 122 R CB 2.087 31.544 30.300 -1.405 0.000 1.194 122 R HN 0.780 nan 8.270 nan 0.000 0.476 123 S N -0.859 114.611 115.700 -0.385 0.000 2.567 123 S HA 0.886 5.356 4.470 0.000 0.000 0.270 123 S C -1.518 173.223 174.600 0.235 0.000 1.152 123 S CA -0.510 57.726 58.200 0.060 0.000 0.835 123 S CB 2.293 65.524 63.200 0.052 0.000 1.115 123 S HN 0.847 nan 8.310 nan 0.000 0.459 124 A N 0.684 123.697 122.820 0.321 0.000 2.601 124 A HA 0.786 5.106 4.320 0.000 0.000 0.291 124 A C -0.796 176.881 177.584 0.155 0.000 1.075 124 A CA -0.770 51.411 52.037 0.240 0.000 0.671 124 A CB 1.155 20.348 19.000 0.321 0.000 1.277 124 A HN 0.963 nan 8.150 nan 0.000 0.417 125 T N 1.716 116.330 114.554 0.100 0.000 2.743 125 T HA 0.548 4.898 4.350 0.000 0.000 0.292 125 T C -0.689 174.021 174.700 0.017 0.000 0.972 125 T CA 0.056 62.178 62.100 0.037 0.000 0.967 125 T CB -0.073 68.806 68.868 0.018 0.000 0.926 125 T HN 0.372 nan 8.240 nan 0.000 0.459 126 L N 3.682 124.877 121.223 -0.045 0.000 2.317 126 L HA 0.625 4.965 4.340 0.000 0.000 0.281 126 L C 0.398 177.154 176.870 -0.189 0.000 1.024 126 L CA -0.310 54.473 54.840 -0.095 0.000 0.810 126 L CB 1.739 43.744 42.059 -0.090 0.000 1.240 126 L HN 0.704 nan 8.230 nan 0.000 0.427 127 S N 0.479 116.083 115.700 -0.160 0.000 2.594 127 S HA 0.929 5.399 4.470 0.000 0.000 0.296 127 S C -0.522 174.005 174.600 -0.121 0.000 1.124 127 S CA -0.649 57.472 58.200 -0.131 0.000 1.011 127 S CB 1.686 64.841 63.200 -0.075 0.000 1.016 127 S HN 0.631 nan 8.310 nan 0.000 0.485 128 S N 0.747 116.423 115.700 -0.040 0.000 2.627 128 S HA 0.922 5.392 4.470 0.000 0.000 0.283 128 S C -0.657 174.027 174.600 0.141 0.000 1.127 128 S CA -0.671 57.534 58.200 0.010 0.000 0.863 128 S CB 1.533 64.752 63.200 0.032 0.000 1.121 128 S HN 1.426 nan 8.310 nan 0.000 0.479 129 T N -0.862 113.782 114.554 0.150 0.000 2.916 129 T HA 0.655 5.005 4.350 0.000 0.000 0.298 129 T C -1.008 173.887 174.700 0.326 0.000 1.031 129 T CA -0.654 61.582 62.100 0.226 0.000 0.993 129 T CB 0.455 69.397 68.868 0.124 0.000 1.045 129 T HN 0.522 nan 8.240 nan 0.000 0.454 130 F N 1.816 121.800 119.950 0.058 0.000 2.396 130 F HA 0.544 5.071 4.527 0.001 0.000 0.343 130 F C 1.139 177.122 175.800 0.304 0.000 1.104 130 F CA -0.516 57.565 58.000 0.134 0.000 1.161 130 F CB 1.547 40.488 39.000 -0.098 0.000 1.146 130 F HN 0.620 nan 8.300 nan 0.000 0.522 131 S N 4.822 120.812 115.700 0.484 0.000 2.605 131 S HA 0.334 4.804 4.470 0.000 0.000 0.308 131 S C -0.914 173.886 174.600 0.332 0.000 1.113 131 S CA -0.622 57.808 58.200 0.383 0.000 1.049 131 S CB 0.305 63.599 63.200 0.156 0.000 1.001 131 S HN 0.427 nan 8.310 nan 0.000 0.480 132 F N 5.178 125.133 119.950 0.007 0.000 2.533 132 F HA 0.432 4.959 4.527 0.000 0.000 0.378 132 F C 0.946 176.558 175.800 -0.313 0.000 1.070 132 F CA -0.248 57.404 58.000 -0.580 0.000 1.172 132 F CB 0.593 39.172 39.000 -0.702 0.000 1.085 132 F HN 0.697 nan 8.300 nan 0.000 0.552 133 A N 4.546 126.833 122.820 -0.888 0.000 2.308 133 A HA 0.588 4.908 4.320 0.000 0.000 0.217 133 A C 1.124 178.212 177.584 -0.827 0.000 1.216 133 A CA 0.559 52.209 52.037 -0.645 0.000 0.864 133 A CB -0.996 17.743 19.000 -0.436 0.000 0.902 133 A HN 1.561 nan 8.150 nan 0.000 0.499 134 G N -1.213 106.583 108.800 -1.672 0.000 2.409 134 G HA2 0.189 4.150 3.960 0.000 0.000 0.421 134 G HA3 0.189 4.150 3.960 0.000 0.000 0.421 134 G C -0.721 173.787 174.900 -0.652 0.000 1.259 134 G CA -0.312 44.118 45.100 -1.117 0.000 1.011 134 G HN 1.230 nan 8.290 nan 0.000 0.497 135 L N 0.339 121.441 121.223 -0.201 0.000 2.379 135 L HA 0.951 5.291 4.340 0.000 0.000 0.269 135 L C 0.164 177.026 176.870 -0.013 0.000 1.084 135 L CA -0.165 54.656 54.840 -0.030 0.000 0.802 135 L CB 1.580 43.669 42.059 0.049 0.000 1.175 135 L HN 0.958 nan 8.230 nan 0.000 0.448 136 E N 1.338 121.575 120.200 0.063 0.000 2.381 136 E HA 0.321 4.671 4.350 0.000 0.000 0.286 136 E C -1.691 174.982 176.600 0.121 0.000 0.960 136 E CA -0.566 55.898 56.400 0.106 0.000 0.793 136 E CB 1.803 31.625 29.700 0.204 0.000 1.225 136 E HN 0.703 nan 8.360 nan 0.000 0.420 137 T N 3.820 118.420 114.554 0.077 0.000 2.771 137 T HA 0.503 4.853 4.350 0.000 0.000 0.281 137 T C -0.307 174.405 174.700 0.020 0.000 0.982 137 T CA -0.428 61.705 62.100 0.055 0.000 0.978 137 T CB 0.381 69.272 68.868 0.038 0.000 0.930 137 T HN 0.247 nan 8.240 nan 0.000 0.447 138 L N 3.322 124.546 121.223 0.001 0.000 2.334 138 L HA 0.566 4.906 4.340 0.000 0.000 0.273 138 L C 0.385 177.237 176.870 -0.030 0.000 1.013 138 L CA -1.026 53.776 54.840 -0.063 0.000 0.816 138 L CB 1.517 43.490 42.059 -0.142 0.000 1.278 138 L HN 0.523 nan 8.230 nan 0.000 0.431 139 N N 3.340 122.017 118.700 -0.040 0.000 2.444 139 N HA 0.499 5.239 4.740 0.000 0.000 0.262 139 N C -1.469 174.036 175.510 -0.008 0.000 0.974 139 N CA -0.301 52.741 53.050 -0.014 0.000 0.933 139 N CB 1.151 39.630 38.487 -0.013 0.000 1.137 139 N HN 0.502 nan 8.380 nan 0.000 0.498 140 I N 2.596 123.175 120.570 0.014 0.000 2.478 140 I HA 0.292 4.462 4.170 0.000 0.000 0.287 140 I C 0.596 176.742 176.117 0.049 0.000 1.042 140 I CA -0.624 60.698 61.300 0.037 0.000 1.067 140 I CB 1.814 39.839 38.000 0.041 0.000 1.233 140 I HN 0.659 nan 8.210 nan 0.000 0.431 141 A N 4.599 127.461 122.820 0.070 0.000 2.822 141 A HA -0.066 4.254 4.320 0.000 0.000 0.287 141 A C 1.293 178.901 177.584 0.039 0.000 1.479 141 A CA 0.925 53.000 52.037 0.063 0.000 0.779 141 A CB -1.963 17.067 19.000 0.050 0.000 1.022 141 A HN 2.028 nan 8.150 nan 0.000 0.532 142 G N -2.302 106.518 108.800 0.033 0.000 2.176 142 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 142 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 142 G C 0.029 174.940 174.900 0.018 0.000 1.024 142 G CA 1.103 46.215 45.100 0.020 0.000 0.755 142 G HN 1.322 nan 8.290 nan 0.000 0.507 143 R N -0.807 119.706 120.500 0.022 0.000 2.795 143 R HA 0.424 4.764 4.340 0.000 0.000 0.275 143 R C -0.816 175.497 176.300 0.022 0.000 0.981 143 R CA -1.050 55.063 56.100 0.022 0.000 0.917 143 R CB 0.944 31.260 30.300 0.026 0.000 1.202 143 R HN 0.117 nan 8.270 nan 0.000 0.469 144 N N 0.686 119.399 118.700 0.022 0.000 2.498 144 N HA 0.354 5.094 4.740 0.000 0.000 0.287 144 N C -1.325 174.205 175.510 0.035 0.000 1.097 144 N CA -0.277 52.788 53.050 0.024 0.000 0.973 144 N CB 2.027 40.527 38.487 0.022 0.000 1.153 144 N HN 0.204 nan 8.380 nan 0.000 0.472 145 V N 3.527 123.466 119.914 0.042 0.000 2.612 145 V HA 0.382 4.502 4.120 0.000 0.000 0.301 145 V C -1.025 175.114 176.094 0.075 0.000 1.059 145 V CA -0.771 61.565 62.300 0.060 0.000 0.886 145 V CB 1.316 33.181 31.823 0.071 0.000 1.007 145 V HN 0.487 nan 8.190 nan 0.000 0.426 146 L N 6.509 127.780 121.223 0.080 0.000 2.319 146 L HA 0.494 4.834 4.340 0.000 0.000 0.280 146 L C -0.412 176.535 176.870 0.128 0.000 1.099 146 L CA -0.067 54.829 54.840 0.093 0.000 0.828 146 L CB 0.876 42.981 42.059 0.078 0.000 1.150 146 L HN 0.649 nan 8.230 nan 0.000 0.442 147 C N 2.242 121.639 119.300 0.162 0.000 2.634 147 C HA 0.413 4.873 4.460 0.000 0.000 0.313 147 C C -0.026 175.075 174.990 0.185 0.000 1.198 147 C CA -1.240 57.908 59.018 0.216 0.000 1.605 147 C CB 1.648 29.592 27.740 0.341 0.000 2.196 147 C HN 0.641 nan 8.230 nan 0.000 0.486 148 N N 1.216 120.036 118.700 0.200 0.000 2.434 148 N HA 0.348 5.088 4.740 0.000 0.000 0.272 148 N C -0.683 174.814 175.510 -0.021 0.000 1.040 148 N CA -0.145 53.002 53.050 0.162 0.000 0.956 148 N CB 1.431 40.091 38.487 0.289 0.000 1.108 148 N HN 0.440 nan 8.380 nan 0.000 0.481 149 V N 3.110 122.826 119.914 -0.330 0.000 2.385 149 V HA 0.238 4.358 4.120 0.000 0.000 0.269 149 V C -0.349 175.424 176.094 -0.534 0.000 1.043 149 V CA -0.569 61.450 62.300 -0.467 0.000 0.906 149 V CB -0.070 31.452 31.823 -0.502 0.000 0.995 149 V HN 0.527 nan 8.190 nan 0.000 0.467 150 W N 3.420 124.599 121.300 -0.202 0.000 2.429 150 W HA 0.522 5.182 4.660 -0.000 0.000 0.314 150 W C 0.160 176.535 176.519 -0.240 0.000 1.062 150 W CA -0.591 56.706 57.345 -0.080 0.000 1.211 150 W CB 1.389 30.933 29.460 0.139 0.000 1.305 150 W HN 0.373 nan 8.180 nan 0.000 0.476 151 Q N 3.021 122.839 119.800 0.030 0.000 2.372 151 Q HA 0.123 4.463 4.340 0.000 0.000 0.259 151 Q C -0.652 175.260 176.000 -0.146 0.000 0.993 151 Q CA -0.519 55.211 55.803 -0.122 0.000 0.854 151 Q CB 1.984 30.648 28.738 -0.124 0.000 1.231 151 Q HN 0.569 nan 8.270 nan 0.000 0.462 152 E N 3.269 123.302 120.200 -0.278 0.000 2.089 152 E HA 0.082 4.432 4.350 0.000 0.000 0.284 152 E C -0.729 175.744 176.600 -0.212 0.000 1.023 152 E CA -0.352 55.838 56.400 -0.351 0.000 0.819 152 E CB 0.670 30.108 29.700 -0.437 0.000 1.076 152 E HN 0.244 nan 8.360 nan 0.000 0.396 153 E N 3.660 123.773 120.200 -0.145 0.000 2.105 153 E HA 0.172 4.522 4.350 0.000 0.000 0.285 153 E C -0.612 175.833 176.600 -0.259 0.000 1.055 153 E CA -0.323 55.971 56.400 -0.175 0.000 0.843 153 E CB 1.342 30.989 29.700 -0.088 0.000 1.067 153 E HN 0.262 nan 8.360 nan 0.000 0.398 154 V N 2.819 122.421 119.914 -0.519 0.000 2.547 154 V HA 0.546 4.666 4.120 0.000 0.000 0.299 154 V C 0.355 176.018 176.094 -0.718 0.000 1.040 154 V CA -0.778 61.086 62.300 -0.727 0.000 0.913 154 V CB 1.851 32.902 31.823 -1.286 0.000 0.992 154 V HN 0.748 nan 8.190 nan 0.000 0.449 155 T N 0.109 114.394 114.554 -0.450 0.000 2.921 155 T HA 0.738 5.088 4.350 0.000 0.000 0.297 155 T C -0.413 174.224 174.700 -0.104 0.000 1.013 155 T CA -0.525 61.444 62.100 -0.217 0.000 0.990 155 T CB 1.706 70.515 68.868 -0.097 0.000 1.023 155 T HN 0.865 nan 8.240 nan 0.000 0.447 156 S N 1.711 117.459 115.700 0.080 0.000 2.689 156 S HA 0.881 5.351 4.470 0.000 0.000 0.306 156 S C -0.322 174.352 174.600 0.123 0.000 1.104 156 S CA -0.826 57.464 58.200 0.151 0.000 0.973 156 S CB 1.920 65.317 63.200 0.328 0.000 1.121 156 S HN 0.999 nan 8.310 nan 0.000 0.523 157 T N -0.136 114.483 114.554 0.108 0.000 2.916 157 T HA 0.563 4.913 4.350 0.000 0.000 0.292 157 T C -1.112 173.644 174.700 0.092 0.000 1.064 157 T CA -0.668 61.483 62.100 0.084 0.000 1.011 157 T CB 0.523 69.424 68.868 0.054 0.000 1.152 157 T HN 0.801 nan 8.240 nan 0.000 0.510 158 R N 1.391 121.935 120.500 0.074 0.000 2.992 158 R HA -0.093 4.247 4.340 0.000 0.000 0.263 158 R C -2.223 174.127 176.300 0.084 0.000 0.902 158 R CA 0.086 56.226 56.100 0.067 0.000 0.667 158 R CB -1.641 28.692 30.300 0.055 0.000 1.504 158 R HN 0.544 nan 8.270 nan 0.000 0.489 159 P HA 0.093 nan 4.420 nan 0.000 0.278 159 P C -0.469 176.885 177.300 0.090 0.000 1.258 159 P CA -0.488 62.657 63.100 0.075 0.000 0.811 159 P CB 0.736 32.477 31.700 0.067 0.000 1.063 160 E N 1.253 121.499 120.200 0.076 0.000 2.265 160 E HA 0.090 4.440 4.350 0.000 0.000 0.272 160 E C -0.583 176.079 176.600 0.103 0.000 1.067 160 E CA 0.060 56.509 56.400 0.082 0.000 0.900 160 E CB 0.151 29.886 29.700 0.058 0.000 1.017 160 E HN 0.238 nan 8.360 nan 0.000 0.431 161 K N 3.360 123.850 120.400 0.151 0.000 2.482 161 K HA 0.340 4.660 4.320 0.000 0.000 0.257 161 K C -1.202 175.559 176.600 0.270 0.000 0.969 161 K CA -0.935 55.477 56.287 0.207 0.000 0.842 161 K CB 2.041 34.680 32.500 0.232 0.000 1.359 161 K HN 0.490 nan 8.250 nan 0.000 0.441 162 Q N 0.830 120.811 119.800 0.301 0.000 2.295 162 Q HA 0.605 4.945 4.340 0.000 0.000 0.268 162 Q C -1.624 174.580 176.000 0.340 0.000 1.010 162 Q CA -1.096 54.834 55.803 0.212 0.000 0.856 162 Q CB 1.478 30.240 28.738 0.040 0.000 1.349 162 Q HN 0.750 nan 8.270 nan 0.000 0.412 163 W N 0.634 121.921 121.300 -0.023 0.000 3.039 163 W HA 0.604 5.265 4.660 0.002 0.000 0.354 163 W C -1.765 174.732 176.519 -0.037 0.000 1.206 163 W CA -0.966 56.359 57.345 -0.033 0.000 1.134 163 W CB 1.427 30.860 29.460 -0.045 0.000 1.493 163 W HN 0.837 nan 8.180 nan 0.000 0.591 164 Q N 2.141 121.993 119.800 0.088 0.000 2.340 164 Q HA 0.416 4.756 4.340 0.000 0.000 0.268 164 Q C -1.240 174.759 176.000 -0.001 0.000 1.031 164 Q CA -0.675 55.088 55.803 -0.067 0.000 0.804 164 Q CB 1.542 30.248 28.738 -0.053 0.000 1.286 164 Q HN 0.543 nan 8.270 nan 0.000 0.448 165 N N 1.693 120.325 118.700 -0.113 0.000 2.443 165 N HA 0.531 5.271 4.740 0.000 0.000 0.293 165 N C -1.254 174.008 175.510 -0.413 0.000 1.159 165 N CA -0.264 52.668 53.050 -0.197 0.000 0.904 165 N CB 2.198 40.595 38.487 -0.149 0.000 1.214 165 N HN 0.538 nan 8.380 nan 0.000 0.513 166 T N 0.920 115.079 114.554 -0.658 0.000 2.886 166 T HA 0.590 4.940 4.350 0.000 0.000 0.292 166 T C -1.044 173.049 174.700 -1.013 0.000 1.012 166 T CA -0.381 61.271 62.100 -0.746 0.000 0.982 166 T CB 0.587 69.016 68.868 -0.731 0.000 1.018 166 T HN 0.205 nan 8.240 nan 0.000 0.451 167 F N 1.375 121.110 119.950 -0.358 0.000 2.536 167 F HA 0.433 4.960 4.527 0.000 0.000 0.322 167 F C -0.512 175.228 175.800 -0.099 0.000 1.144 167 F CA -1.138 56.822 58.000 -0.067 0.000 0.924 167 F CB 1.510 40.549 39.000 0.065 0.000 1.181 167 F HN 0.448 nan 8.300 nan 0.000 0.438 168 W N 4.869 126.332 121.300 0.272 0.000 2.311 168 W HA 0.539 5.200 4.660 0.002 0.000 0.317 168 W C -0.986 175.670 176.519 0.227 0.000 1.065 168 W CA -0.715 56.753 57.345 0.205 0.000 1.364 168 W CB 1.477 31.017 29.460 0.133 0.000 1.233 168 W HN 0.078 nan 8.180 nan 0.000 0.409 169 V N 3.219 123.372 119.914 0.400 0.000 2.472 169 V HA 0.038 4.159 4.120 0.000 0.000 0.290 169 V C 0.441 176.687 176.094 0.253 0.000 1.037 169 V CA -0.714 61.778 62.300 0.321 0.000 0.908 169 V CB 1.732 33.782 31.823 0.378 0.000 0.985 169 V HN 0.329 nan 8.190 nan 0.000 0.454 170 D N 3.365 123.878 120.400 0.187 0.000 2.363 170 D HA -0.026 4.614 4.640 0.000 0.000 0.263 170 D C 1.411 177.794 176.300 0.137 0.000 1.258 170 D CA 0.381 54.468 54.000 0.145 0.000 0.907 170 D CB 1.297 42.160 40.800 0.105 0.000 1.107 170 D HN 0.733 nan 8.370 nan 0.000 0.495 171 S N 2.681 118.464 115.700 0.138 0.000 2.571 171 S HA -0.103 4.367 4.470 0.000 0.000 0.245 171 S C 1.365 176.017 174.600 0.088 0.000 0.976 171 S CA 0.747 59.022 58.200 0.124 0.000 0.954 171 S CB 0.146 63.415 63.200 0.115 0.000 0.756 171 S HN 0.482 nan 8.310 nan 0.000 0.535 172 A N 1.298 124.163 122.820 0.075 0.000 2.070 172 A HA 0.262 4.583 4.320 0.000 0.000 0.202 172 A C 2.224 179.835 177.584 0.045 0.000 1.277 172 A CA 0.793 52.862 52.037 0.053 0.000 0.872 172 A CB -0.428 18.600 19.000 0.047 0.000 0.933 172 A HN 0.650 nan 8.150 nan 0.000 0.475 173 T N -5.539 109.044 114.554 0.049 0.000 3.018 173 T HA 0.426 4.776 4.350 0.000 0.000 0.246 173 T C 1.533 176.252 174.700 0.032 0.000 1.026 173 T CA 1.282 63.402 62.100 0.035 0.000 1.081 173 T CB 0.422 69.309 68.868 0.031 0.000 0.970 173 T HN 1.660 nan 8.240 nan 0.000 0.475 174 G N 1.196 110.027 108.800 0.053 0.000 2.194 174 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 174 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 174 G C -0.044 174.874 174.900 0.030 0.000 0.987 174 G CA 0.172 45.303 45.100 0.050 0.000 0.635 174 G HN 0.917 nan 8.290 nan 0.000 0.520 175 Q N 1.022 120.834 119.800 0.019 0.000 2.311 175 Q HA 0.462 4.803 4.340 0.000 0.000 0.272 175 Q C 0.266 176.268 176.000 0.005 0.000 1.012 175 Q CA -0.300 55.489 55.803 -0.023 0.000 0.891 175 Q CB 0.895 29.621 28.738 -0.019 0.000 1.201 175 Q HN 0.234 nan 8.270 nan 0.000 0.391 176 V N 5.877 125.751 119.914 -0.067 0.000 2.508 176 V HA 0.072 4.192 4.120 0.000 0.000 0.281 176 V C 0.989 177.060 176.094 -0.038 0.000 1.041 176 V CA -0.069 62.241 62.300 0.016 0.000 1.016 176 V CB 1.008 32.831 31.823 -0.001 0.000 0.984 176 V HN 0.827 nan 8.190 nan 0.000 0.478 177 R N 2.715 123.342 120.500 0.212 0.000 2.308 177 R HA 0.266 4.607 4.340 0.000 0.000 0.202 177 R C 0.398 176.988 176.300 0.483 0.000 0.898 177 R CA 0.195 56.480 56.100 0.307 0.000 1.046 177 R CB 0.399 30.829 30.300 0.217 0.000 1.026 177 R HN 0.813 nan 8.270 nan 0.000 0.512 178 Q N 0.161 120.267 119.800 0.510 0.000 2.426 178 Q HA 0.335 4.675 4.340 0.000 0.000 0.278 178 Q C -1.684 174.713 176.000 0.663 0.000 1.007 178 Q CA -0.403 55.668 55.803 0.447 0.000 0.850 178 Q CB 2.185 30.939 28.738 0.026 0.000 1.427 178 Q HN 0.092 nan 8.270 nan 0.000 0.391 179 S N 2.631 118.633 115.700 0.503 0.000 2.541 179 S HA 0.740 5.210 4.470 0.000 0.000 0.271 179 S C -1.350 173.350 174.600 0.167 0.000 1.133 179 S CA -1.024 57.386 58.200 0.351 0.000 0.876 179 S CB 1.860 65.322 63.200 0.436 0.000 1.105 179 S HN 0.647 nan 8.310 nan 0.000 0.470 180 R N 1.910 122.375 120.500 -0.057 0.000 2.502 180 R HA 0.556 4.896 4.340 0.000 0.000 0.300 180 R C -0.740 175.462 176.300 -0.163 0.000 0.984 180 R CA -0.507 55.572 56.100 -0.035 0.000 0.882 180 R CB 1.946 32.279 30.300 0.055 0.000 1.180 180 R HN 0.956 nan 8.270 nan 0.000 0.444 184 G N 0.113 108.438 108.800 -0.791 0.000 3.251 184 G HA2 0.624 4.584 3.960 0.000 0.000 0.248 184 G HA3 0.624 4.584 3.960 0.000 0.000 0.248 184 G C -0.751 173.405 174.900 -1.241 0.000 1.320 184 G CA -0.172 43.952 45.100 -1.626 0.000 0.982 184 G HN 0.225 nan 8.290 nan 0.000 0.575 185 A N -0.464 121.493 122.820 -1.439 0.000 2.475 185 A HA 0.509 4.829 4.320 0.000 0.000 0.293 185 A C 1.470 178.414 177.584 -1.067 0.000 1.252 185 A CA 0.961 52.523 52.037 -0.793 0.000 0.920 185 A CB -1.050 17.843 19.000 -0.179 0.000 1.125 185 A HN 2.496 nan 8.150 nan 0.000 0.528 186 G N 1.157 108.640 108.800 -2.195 0.000 2.233 186 G HA2 -0.047 3.913 3.960 0.000 0.000 0.270 186 G HA3 -0.047 3.913 3.960 0.000 0.000 0.270 186 G C 0.311 174.712 174.900 -0.832 0.000 1.011 186 G CA 1.060 45.100 45.100 -1.766 0.000 0.762 186 G HN 2.284 nan 8.290 nan 0.000 0.511 187 V N -3.624 115.847 119.914 -0.738 0.000 3.007 187 V HA 0.804 4.924 4.120 0.000 0.000 0.311 187 V C 0.811 176.681 176.094 -0.374 0.000 1.120 187 V CA -0.986 61.062 62.300 -0.420 0.000 0.980 187 V CB 1.941 33.609 31.823 -0.259 0.000 1.033 187 V HN 1.168 nan 8.190 nan 0.000 0.429 188 I N 1.351 121.786 120.570 -0.225 0.000 7.141 188 I HA -0.097 4.073 4.170 0.000 0.000 0.126 188 I C -2.210 173.812 176.117 -0.159 0.000 1.833 188 I CA 0.005 61.208 61.300 -0.161 0.000 2.047 188 I CB -0.991 36.926 38.000 -0.138 0.000 3.597 188 I HN 0.686 nan 8.210 nan 0.000 0.172 189 P HA 0.222 nan 4.420 nan 0.000 0.268 189 P C -0.383 176.878 177.300 -0.065 0.000 1.204 189 P CA 0.180 63.221 63.100 -0.099 0.000 0.768 189 P CB 1.358 33.011 31.700 -0.077 0.000 0.842 190 V N 3.826 123.713 119.914 -0.045 0.000 2.588 190 V HA 0.370 4.490 4.120 0.000 0.000 0.304 190 V C 0.377 176.463 176.094 -0.015 0.000 1.042 190 V CA -0.466 61.817 62.300 -0.028 0.000 0.877 190 V CB 1.896 33.712 31.823 -0.012 0.000 0.996 190 V HN 0.552 nan 8.190 nan 0.000 0.425 194 F N 4.013 123.918 119.950 -0.074 0.000 2.390 194 F HA 0.343 4.870 4.527 0.000 0.000 0.361 194 F C 1.380 177.163 175.800 -0.027 0.000 1.124 194 F CA -1.282 56.672 58.000 -0.077 0.000 1.149 194 F CB 0.584 39.576 39.000 -0.012 0.000 1.160 194 F HN 0.370 nan 8.300 nan 0.000 0.501 195 L N 1.633 122.872 121.223 0.028 0.000 2.072 195 L HA -0.054 4.286 4.340 0.000 0.000 0.205 195 L C 1.282 178.201 176.870 0.082 0.000 1.079 195 L CA 1.261 56.115 54.840 0.024 0.000 0.752 195 L CB -0.737 41.286 42.059 -0.061 0.000 0.906 195 L HN 0.472 nan 8.230 nan 0.000 0.436 196 K N 2.739 123.211 120.400 0.121 0.000 2.316 196 K HA 0.169 4.489 4.320 0.000 0.000 0.289 196 K C -2.240 174.429 176.600 0.114 0.000 1.070 196 K CA -1.496 54.854 56.287 0.105 0.000 0.928 196 K CB 0.983 33.548 32.500 0.108 0.000 1.039 196 K HN -0.041 nan 8.250 nan 0.000 0.480 197 P HA 0.125 nan 4.420 nan 0.000 0.280 197 P C -1.283 176.052 177.300 0.058 0.000 1.244 197 P CA -0.496 62.648 63.100 0.074 0.000 0.784 197 P CB 1.541 33.276 31.700 0.059 0.000 0.913 198 A N 5.356 128.208 122.820 0.052 0.000 2.301 198 A HA 0.648 4.968 4.320 0.000 0.000 0.312 198 A C -1.754 175.848 177.584 0.030 0.000 1.182 198 A CA -1.345 50.713 52.037 0.036 0.000 0.826 198 A CB -0.303 18.713 19.000 0.028 0.000 1.134 198 A HN 0.473 nan 8.150 nan 0.000 0.501 199 P HA 0.525 nan 4.420 nan 0.000 0.279 199 P C -0.686 176.624 177.300 0.017 0.000 1.282 199 P CA -0.411 62.700 63.100 0.020 0.000 0.788 199 P CB 0.518 32.227 31.700 0.015 0.000 1.139 200 L N 0.000 121.232 121.223 0.016 0.000 2.949 200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 200 L CA 0.000 54.848 54.840 0.013 0.000 0.813 200 L CB 0.000 42.068 42.059 0.015 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502