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 2at6_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 c N 1.789 120.379 118.600 -0.016 0.000 2.341 2 c HA 0.757 5.328 4.570 0.001 0.000 0.338 2 c C 1.639 175.756 174.090 0.046 0.000 1.257 2 c CA 0.424 56.760 56.329 0.011 0.000 1.883 2 c CB 0.588 43.120 42.510 0.036 0.000 2.334 2 c HN 1.124 nan 8.230 nan 0.000 0.524 3 T N -1.882 112.706 114.554 0.057 0.000 3.041 3 T HA 0.193 4.544 4.350 0.001 0.000 0.276 3 T C 0.089 174.814 174.700 0.041 0.000 0.948 3 T CA -0.055 62.074 62.100 0.048 0.000 0.885 3 T CB 0.110 69.004 68.868 0.043 0.000 1.175 3 T HN 0.515 nan 8.240 nan 0.000 0.529 4 K N 2.830 123.251 120.400 0.035 0.000 2.244 4 K HA 0.464 4.785 4.320 0.001 0.000 0.260 4 K C -1.104 175.407 176.600 -0.148 0.000 0.951 4 K CA -0.620 55.640 56.287 -0.044 0.000 0.826 4 K CB 1.642 34.118 32.500 -0.041 0.000 1.108 4 K HN 0.094 nan 8.250 nan 0.000 0.433 5 N N 1.902 120.537 118.700 -0.107 0.000 2.645 5 N HA 0.160 4.901 4.740 0.001 0.000 0.233 5 N C -0.969 174.447 175.510 -0.157 0.000 1.058 5 N CA -0.258 52.722 53.050 -0.118 0.000 0.942 5 N CB 0.451 38.907 38.487 -0.051 0.000 1.210 5 N HN 0.600 nan 8.380 nan 0.000 0.512 6 A N 3.833 126.475 122.820 -0.297 0.000 2.425 6 A HA 0.340 4.661 4.320 0.001 0.000 0.249 6 A C 0.199 177.717 177.584 -0.109 0.000 1.084 6 A CA -0.298 51.609 52.037 -0.218 0.000 0.781 6 A CB 0.137 18.932 19.000 -0.341 0.000 1.019 6 A HN 0.599 nan 8.150 nan 0.000 0.490 7 I N 1.937 122.473 120.570 -0.057 0.000 2.342 7 I HA 0.357 4.527 4.170 0.001 0.000 0.291 7 I C 1.027 177.113 176.117 -0.053 0.000 1.010 7 I CA -0.281 60.992 61.300 -0.045 0.000 1.308 7 I CB 0.528 38.516 38.000 -0.021 0.000 1.400 7 I HN 0.733 nan 8.210 nan 0.000 0.488 8 A N 6.228 129.002 122.820 -0.077 0.000 2.386 8 A HA 0.130 4.450 4.320 0.001 0.000 0.248 8 A C 0.496 178.048 177.584 -0.053 0.000 1.082 8 A CA -0.306 51.659 52.037 -0.120 0.000 0.789 8 A CB 0.147 19.052 19.000 -0.157 0.000 1.025 8 A HN 0.788 nan 8.150 nan 0.000 0.490 9 Q N 0.838 120.604 119.800 -0.056 0.000 2.283 9 Q HA 0.047 4.388 4.340 0.001 0.000 0.301 9 Q C -0.367 175.690 176.000 0.096 0.000 1.063 9 Q CA 0.418 56.252 55.803 0.052 0.000 0.952 9 Q CB 0.204 29.003 28.738 0.101 0.000 1.166 9 Q HN 0.712 nan 8.270 nan 0.000 0.381 10 T N 3.520 118.127 114.554 0.089 0.000 2.867 10 T HA 0.233 4.584 4.350 0.001 0.000 0.297 10 T C 0.859 175.627 174.700 0.114 0.000 0.989 10 T CA 0.773 62.925 62.100 0.086 0.000 1.159 10 T CB 0.335 69.242 68.868 0.065 0.000 0.928 10 T HN 0.936 nan 8.240 nan 0.000 0.538 11 G N 3.149 112.019 108.800 0.116 0.000 2.160 11 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 11 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 11 G C 0.079 175.067 174.900 0.148 0.000 1.008 11 G CA -0.272 44.895 45.100 0.111 0.000 0.724 11 G HN 0.784 nan 8.290 nan 0.000 0.514 12 F N 1.356 121.330 119.950 0.039 0.000 2.623 12 F HA 0.305 4.833 4.527 0.002 0.000 0.386 12 F C 0.516 176.366 175.800 0.084 0.000 1.068 12 F CA -0.584 57.444 58.000 0.045 0.000 1.265 12 F CB 0.560 39.583 39.000 0.039 0.000 1.026 12 F HN 0.134 nan 8.300 nan 0.000 0.568 13 N N 6.342 124.698 118.700 -0.573 0.000 2.678 13 N HA 0.053 4.794 4.740 0.001 0.000 0.231 13 N C 0.862 175.929 175.510 -0.738 0.000 1.038 13 N CA -0.208 52.566 53.050 -0.460 0.000 0.932 13 N CB 0.590 38.969 38.487 -0.180 0.000 1.176 13 N HN 0.833 nan 8.380 nan 0.000 0.511 14 K N 1.893 121.912 120.400 -0.635 0.000 2.057 14 K HA -0.122 4.199 4.320 0.001 0.000 0.207 14 K C 0.239 176.935 176.600 0.160 0.000 1.049 14 K CA 1.227 57.393 56.287 -0.201 0.000 0.931 14 K CB 0.111 32.733 32.500 0.203 0.000 0.714 14 K HN 0.147 nan 8.250 nan 0.000 0.440 15 D N 1.156 121.595 120.400 0.066 0.000 2.178 15 D HA -0.066 4.574 4.640 0.001 0.000 0.202 15 D C 1.726 178.087 176.300 0.102 0.000 0.974 15 D CA 1.047 55.113 54.000 0.110 0.000 0.841 15 D CB 0.042 40.874 40.800 0.054 0.000 0.953 15 D HN 0.325 nan 8.370 nan 0.000 0.478 16 K N -0.499 119.931 120.400 0.051 0.000 2.057 16 K HA -0.135 4.186 4.320 0.001 0.000 0.206 16 K C 2.106 178.779 176.600 0.120 0.000 1.050 16 K CA 0.620 56.940 56.287 0.055 0.000 0.935 16 K CB -0.163 32.356 32.500 0.032 0.000 0.715 16 K HN 0.191 nan 8.250 nan 0.000 0.439 17 Y N 0.334 120.669 120.300 0.059 0.000 2.184 17 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 17 Y C 0.707 176.650 175.900 0.071 0.000 1.129 17 Y CA 1.262 59.455 58.100 0.155 0.000 1.144 17 Y CB 0.114 38.648 38.460 0.122 0.000 0.995 17 Y HN -0.141 nan 8.280 nan 0.000 0.513 18 F N 2.114 122.253 119.950 0.315 0.000 2.752 18 F HA 0.148 4.675 4.527 0.001 0.000 0.332 18 F C 0.817 176.653 175.800 0.060 0.000 1.188 18 F CA -0.394 57.715 58.000 0.181 0.000 1.296 18 F CB -0.617 38.502 39.000 0.199 0.000 1.526 18 F HN 0.238 nan 8.300 nan 0.000 0.576 19 N N -0.137 118.620 118.700 0.095 0.000 2.230 19 N HA 0.160 4.901 4.740 0.001 0.000 0.202 19 N C 1.461 176.962 175.510 -0.014 0.000 1.119 19 N CA 0.596 53.661 53.050 0.026 0.000 0.851 19 N CB 0.426 38.892 38.487 -0.034 0.000 0.990 19 N HN 0.432 nan 8.380 nan 0.000 0.497 20 G N -0.349 108.447 108.800 -0.006 0.000 2.175 20 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 20 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 20 G C -0.345 174.497 174.900 -0.096 0.000 0.982 20 G CA 0.313 45.396 45.100 -0.028 0.000 0.641 20 G HN 0.612 nan 8.290 nan 0.000 0.527 21 D N -0.477 119.812 120.400 -0.184 0.000 2.466 21 D HA 0.607 5.248 4.640 0.001 0.000 0.262 21 D C 0.661 176.744 176.300 -0.361 0.000 1.177 21 D CA -0.354 53.480 54.000 -0.276 0.000 1.035 21 D CB 1.525 42.115 40.800 -0.349 0.000 1.105 21 D HN 0.187 nan 8.370 nan 0.000 0.551 22 V N 1.237 120.896 119.914 -0.424 0.000 2.539 22 V HA 0.348 4.469 4.120 0.001 0.000 0.292 22 V C -0.570 175.116 176.094 -0.679 0.000 1.045 22 V CA -0.428 61.579 62.300 -0.489 0.000 0.945 22 V CB 1.149 32.660 31.823 -0.520 0.000 0.993 22 V HN 0.464 nan 8.190 nan 0.000 0.464 23 W N 2.985 123.990 121.300 -0.491 0.000 2.587 23 W HA 0.629 5.290 4.660 0.002 0.000 0.324 23 W C -0.945 175.272 176.519 -0.502 0.000 1.040 23 W CA -0.539 56.572 57.345 -0.390 0.000 1.222 23 W CB 1.420 30.757 29.460 -0.205 0.000 1.381 23 W HN 0.448 nan 8.180 nan 0.000 0.483 24 Y N 1.787 122.164 120.300 0.128 0.000 2.342 24 Y HA 0.447 4.998 4.550 0.001 0.000 0.334 24 Y C 0.344 176.314 175.900 0.116 0.000 1.067 24 Y CA -1.244 56.839 58.100 -0.028 0.000 1.128 24 Y CB 0.801 39.146 38.460 -0.192 0.000 1.200 24 Y HN -0.032 nan 8.280 nan 0.000 0.464 25 V N 3.075 123.147 119.914 0.262 0.000 2.439 25 V HA 0.028 4.149 4.120 0.001 0.000 0.271 25 V C 0.876 177.156 176.094 0.309 0.000 1.040 25 V CA 0.598 63.058 62.300 0.268 0.000 1.002 25 V CB 0.568 32.525 31.823 0.223 0.000 1.000 25 V HN 1.086 nan 8.190 nan 0.000 0.477 26 T N 0.310 115.044 114.554 0.299 0.000 3.015 26 T HA 0.216 4.566 4.350 0.001 0.000 0.250 26 T C 0.159 175.034 174.700 0.291 0.000 1.057 26 T CA 0.103 62.368 62.100 0.275 0.000 1.066 26 T CB 0.165 69.173 68.868 0.234 0.000 0.959 26 T HN 0.643 nan 8.240 nan 0.000 0.488 27 D N -0.011 120.598 120.400 0.349 0.000 2.736 27 D HA 0.547 5.188 4.640 0.001 0.000 0.223 27 D C -1.604 174.994 176.300 0.497 0.000 1.231 27 D CA -0.843 53.360 54.000 0.338 0.000 0.818 27 D CB 1.564 42.575 40.800 0.351 0.000 1.587 27 D HN 0.469 nan 8.370 nan 0.000 0.463 28 Y N -0.200 120.275 120.300 0.291 0.000 2.588 28 Y HA 0.824 5.374 4.550 0.001 0.000 0.343 28 Y C -2.045 173.717 175.900 -0.230 0.000 1.065 28 Y CA -1.511 56.666 58.100 0.130 0.000 1.038 28 Y CB 1.235 39.732 38.460 0.062 0.000 1.297 28 Y HN 0.388 nan 8.280 nan 0.000 0.467 29 L N 2.925 123.951 121.223 -0.328 0.000 2.441 29 L HA 0.521 4.862 4.340 0.001 0.000 0.270 29 L C -1.820 174.980 176.870 -0.116 0.000 0.973 29 L CA -0.298 54.231 54.840 -0.519 0.000 0.842 29 L CB 1.719 43.010 42.059 -1.280 0.000 1.239 29 L HN 0.842 nan 8.230 nan 0.000 0.406 30 D N 4.531 124.903 120.400 -0.047 0.000 2.414 30 D HA 0.274 4.915 4.640 0.001 0.000 0.232 30 D C 0.864 177.146 176.300 -0.029 0.000 1.070 30 D CA -0.264 53.722 54.000 -0.022 0.000 0.839 30 D CB 1.262 42.066 40.800 0.007 0.000 1.079 30 D HN 0.649 nan 8.370 nan 0.000 0.521 31 L N 2.277 123.497 121.223 -0.005 0.000 2.362 31 L HA 0.004 4.345 4.340 0.001 0.000 0.219 31 L C 0.666 177.530 176.870 -0.011 0.000 1.134 31 L CA 0.859 55.706 54.840 0.012 0.000 0.807 31 L CB -0.028 42.068 42.059 0.061 0.000 0.927 31 L HN 0.370 nan 8.230 nan 0.000 0.447 32 E N 0.642 120.825 120.200 -0.030 0.000 2.561 32 E HA 0.115 4.466 4.350 0.001 0.000 0.225 32 E C -1.572 175.005 176.600 -0.038 0.000 1.035 32 E CA -1.596 54.783 56.400 -0.035 0.000 0.904 32 E CB 0.877 30.550 29.700 -0.046 0.000 1.291 32 E HN 0.097 nan 8.360 nan 0.000 0.444 33 P HA -0.169 nan 4.420 nan 0.000 0.219 33 P C 0.374 177.662 177.300 -0.020 0.000 1.146 33 P CA 0.999 64.084 63.100 -0.024 0.000 0.808 33 P CB 0.400 32.083 31.700 -0.028 0.000 0.779 34 D N -0.211 120.173 120.400 -0.027 0.000 2.378 34 D HA -0.081 4.560 4.640 0.001 0.000 0.227 34 D C 1.191 177.464 176.300 -0.046 0.000 1.012 34 D CA 0.650 54.633 54.000 -0.029 0.000 0.905 34 D CB -0.495 40.289 40.800 -0.026 0.000 0.895 34 D HN 0.145 nan 8.370 nan 0.000 0.532 35 D N -0.184 120.179 120.400 -0.062 0.000 2.224 35 D HA -0.053 4.587 4.640 0.001 0.000 0.205 35 D C 0.876 177.098 176.300 -0.130 0.000 0.965 35 D CA 0.513 54.457 54.000 -0.093 0.000 0.852 35 D CB 0.513 41.249 40.800 -0.105 0.000 0.947 35 D HN 0.168 nan 8.370 nan 0.000 0.494 36 V N -2.660 117.181 119.914 -0.122 0.000 2.823 36 V HA 0.623 4.743 4.120 0.001 0.000 0.312 36 V C -2.792 173.252 176.094 -0.083 0.000 1.072 36 V CA -2.357 59.821 62.300 -0.203 0.000 0.937 36 V CB 2.015 33.642 31.823 -0.326 0.000 1.013 36 V HN -0.301 nan 8.190 nan 0.000 0.430 37 P HA 0.293 nan 4.420 nan 0.000 0.270 37 P C 0.037 177.433 177.300 0.160 0.000 1.227 37 P CA -0.197 62.944 63.100 0.069 0.000 0.788 37 P CB 0.551 32.354 31.700 0.171 0.000 0.926 38 K N 0.160 120.640 120.400 0.133 0.000 2.365 38 K HA -0.014 4.307 4.320 0.001 0.000 0.199 38 K C 0.329 177.044 176.600 0.191 0.000 1.045 38 K CA 1.090 57.460 56.287 0.138 0.000 0.962 38 K CB -0.002 32.534 32.500 0.060 0.000 0.759 38 K HN 0.319 nan 8.250 nan 0.000 0.469 39 R N -0.198 120.422 120.500 0.200 0.000 2.388 39 R HA 0.350 4.691 4.340 0.001 0.000 0.314 39 R C -1.467 174.974 176.300 0.234 0.000 0.959 39 R CA -0.574 55.638 56.100 0.187 0.000 0.851 39 R CB 1.055 31.404 30.300 0.082 0.000 1.168 39 R HN -0.043 nan 8.270 nan 0.000 0.472 40 Y N 0.748 121.124 120.300 0.126 0.000 2.597 40 Y HA 0.527 5.078 4.550 0.002 0.000 0.340 40 Y C -1.090 174.826 175.900 0.027 0.000 1.097 40 Y CA -0.638 57.454 58.100 -0.013 0.000 1.037 40 Y CB 1.773 40.131 38.460 -0.170 0.000 1.305 40 Y HN 0.589 nan 8.280 nan 0.000 0.463 41 c N 2.384 120.826 118.600 -0.264 0.000 2.898 41 c HA 1.027 5.597 4.570 0.001 0.000 0.304 41 c C -0.816 173.234 174.090 -0.066 0.000 1.237 41 c CA -0.502 55.819 56.329 -0.014 0.000 1.529 41 c CB 1.152 43.678 42.510 0.027 0.000 2.021 41 c HN 0.935 nan 8.230 nan 0.000 0.474 42 A N 0.915 123.812 122.820 0.129 0.000 2.599 42 A HA 0.983 5.304 4.320 0.001 0.000 0.294 42 A C -1.263 176.435 177.584 0.189 0.000 1.055 42 A CA 0.250 52.278 52.037 -0.015 0.000 0.683 42 A CB 0.924 19.753 19.000 -0.285 0.000 1.278 42 A HN 2.186 nan 8.150 nan 0.000 0.412 43 A N 0.169 123.075 122.820 0.142 0.000 2.602 43 A HA 0.971 5.292 4.320 0.001 0.000 0.290 43 A C -1.117 176.488 177.584 0.036 0.000 1.114 43 A CA 0.031 52.106 52.037 0.065 0.000 0.683 43 A CB 0.996 19.990 19.000 -0.011 0.000 1.281 43 A HN 2.435 nan 8.150 nan 0.000 0.416 44 L N -2.949 118.270 121.223 -0.007 0.000 2.600 44 L HA 1.037 5.378 4.340 0.001 0.000 0.257 44 L C -0.473 176.397 176.870 -0.001 0.000 1.048 44 L CA -0.925 53.938 54.840 0.039 0.000 0.869 44 L CB 1.683 43.785 42.059 0.072 0.000 1.482 44 L HN 1.448 nan 8.230 nan 0.000 0.408 45 A N 0.549 123.387 122.820 0.029 0.000 2.374 45 A HA 1.008 5.329 4.320 0.001 0.000 0.317 45 A C -0.701 176.919 177.584 0.061 0.000 1.094 45 A CA -0.133 51.904 52.037 -0.000 0.000 0.765 45 A CB 1.733 20.722 19.000 -0.018 0.000 1.268 45 A HN 1.498 nan 8.150 nan 0.000 0.438 46 A N 0.603 123.458 122.820 0.058 0.000 2.408 46 A HA 0.895 5.216 4.320 0.001 0.000 0.295 46 A C -0.141 177.573 177.584 0.218 0.000 1.040 46 A CA 0.133 52.270 52.037 0.166 0.000 0.707 46 A CB 1.287 20.309 19.000 0.038 0.000 1.235 46 A HN 2.421 nan 8.150 nan 0.000 0.418 47 G N -0.093 108.893 108.800 0.311 0.000 2.506 47 G HA2 0.571 4.532 3.960 0.001 0.000 0.292 47 G HA3 0.571 4.532 3.960 0.001 0.000 0.292 47 G C -1.018 173.963 174.900 0.134 0.000 1.425 47 G CA -0.353 44.880 45.100 0.221 0.000 0.788 47 G HN 0.718 nan 8.290 nan 0.000 0.490 48 T N 0.599 115.200 114.554 0.079 0.000 2.799 48 T HA 0.658 5.008 4.350 0.001 0.000 0.286 48 T C 0.085 174.796 174.700 0.019 0.000 0.973 48 T CA 0.338 62.449 62.100 0.018 0.000 1.035 48 T CB 1.377 70.249 68.868 0.006 0.000 0.932 48 T HN 1.282 nan 8.240 nan 0.000 0.469 49 A N 2.332 125.157 122.820 0.009 0.000 2.340 49 A HA 0.636 4.956 4.320 0.001 0.000 0.297 49 A C 0.613 178.199 177.584 0.003 0.000 1.195 49 A CA -0.735 51.307 52.037 0.009 0.000 0.769 49 A CB 0.539 19.547 19.000 0.013 0.000 1.163 49 A HN 0.826 nan 8.150 nan 0.000 0.472 50 S N 1.263 116.965 115.700 0.003 0.000 3.682 50 S HA -0.122 4.349 4.470 0.001 0.000 0.354 50 S C 1.479 176.078 174.600 -0.001 0.000 1.034 50 S CA 1.730 59.931 58.200 0.001 0.000 1.084 50 S CB -1.418 61.783 63.200 0.002 0.000 0.903 50 S HN 2.814 nan 8.310 nan 0.000 0.470 51 G N -0.469 108.330 108.800 -0.003 0.000 2.184 51 G HA2 -0.318 3.643 3.960 0.001 0.000 0.264 51 G HA3 -0.318 3.643 3.960 0.001 0.000 0.264 51 G C -0.164 174.727 174.900 -0.014 0.000 0.975 51 G CA 0.742 45.838 45.100 -0.006 0.000 0.642 51 G HN 0.562 nan 8.290 nan 0.000 0.536 52 K N 0.028 120.418 120.400 -0.017 0.000 2.206 52 K HA 0.617 4.938 4.320 0.001 0.000 0.264 52 K C -0.238 176.332 176.600 -0.049 0.000 0.967 52 K CA -1.170 55.101 56.287 -0.026 0.000 0.844 52 K CB 2.253 34.744 32.500 -0.014 0.000 1.099 52 K HN 0.174 nan 8.250 nan 0.000 0.441 53 L N 3.592 124.759 121.223 -0.092 0.000 2.361 53 L HA 0.169 4.509 4.340 0.001 0.000 0.278 53 L C -0.380 176.413 176.870 -0.128 0.000 1.113 53 L CA 0.740 55.467 54.840 -0.189 0.000 0.849 53 L CB 0.144 42.006 42.059 -0.328 0.000 1.155 53 L HN 0.343 nan 8.230 nan 0.000 0.452 54 K N 4.332 124.697 120.400 -0.060 0.000 2.443 54 K HA 0.536 4.857 4.320 0.001 0.000 0.251 54 K C -1.320 175.335 176.600 0.092 0.000 0.972 54 K CA -0.713 55.585 56.287 0.020 0.000 0.833 54 K CB 2.292 34.816 32.500 0.040 0.000 1.317 54 K HN 0.571 nan 8.250 nan 0.000 0.441 55 E N 0.472 120.730 120.200 0.096 0.000 2.291 55 E HA 0.545 4.896 4.350 0.001 0.000 0.276 55 E C -1.755 174.932 176.600 0.144 0.000 0.896 55 E CA -0.598 55.873 56.400 0.118 0.000 0.774 55 E CB 1.800 31.544 29.700 0.074 0.000 1.227 55 E HN 0.665 nan 8.360 nan 0.000 0.413 56 A N 5.082 127.983 122.820 0.135 0.000 2.317 56 A HA 0.725 5.045 4.320 0.001 0.000 0.327 56 A C -1.033 176.659 177.584 0.180 0.000 1.178 56 A CA -0.582 51.557 52.037 0.171 0.000 0.817 56 A CB 0.530 19.620 19.000 0.151 0.000 1.189 56 A HN 0.599 nan 8.150 nan 0.000 0.489 57 L N 1.378 122.738 121.223 0.228 0.000 2.333 57 L HA 0.606 4.947 4.340 0.001 0.000 0.269 57 L C -0.969 176.047 176.870 0.244 0.000 1.010 57 L CA -0.840 54.113 54.840 0.188 0.000 0.818 57 L CB 1.930 44.088 42.059 0.165 0.000 1.306 57 L HN 0.786 nan 8.230 nan 0.000 0.430 58 Y N 0.721 120.978 120.300 -0.071 0.000 2.421 58 Y HA 0.551 5.102 4.550 0.001 0.000 0.339 58 Y C -1.221 174.476 175.900 -0.338 0.000 0.996 58 Y CA -0.633 57.275 58.100 -0.320 0.000 1.046 58 Y CB 1.368 39.640 38.460 -0.312 0.000 1.226 58 Y HN 0.526 nan 8.280 nan 0.000 0.445 59 H N 4.746 123.093 119.070 -1.205 0.000 2.637 59 H HA 0.511 5.067 4.556 0.001 0.000 0.363 59 H C -1.972 172.551 175.328 -1.342 0.000 1.131 59 H CA -0.772 54.595 56.048 -1.136 0.000 1.183 59 H CB 1.913 30.900 29.762 -1.290 0.000 1.637 59 H HN 0.623 nan 8.280 nan 0.000 0.531 60 Y N 1.627 121.264 120.300 -1.105 0.000 2.401 60 Y HA 0.208 4.758 4.550 0.001 0.000 0.330 60 Y C -1.556 173.770 175.900 -0.956 0.000 1.071 60 Y CA -0.976 56.599 58.100 -0.875 0.000 1.049 60 Y CB 1.576 39.625 38.460 -0.686 0.000 1.239 60 Y HN 0.645 nan 8.280 nan 0.000 0.437 61 D N 8.362 128.059 120.400 -1.172 0.000 2.347 61 D HA 0.263 4.904 4.640 0.001 0.000 0.235 61 D C -1.980 173.712 176.300 -1.014 0.000 1.149 61 D CA -2.204 51.228 54.000 -0.947 0.000 0.850 61 D CB 2.156 42.717 40.800 -0.399 0.000 1.061 61 D HN 0.381 nan 8.370 nan 0.000 0.487 62 P HA -0.068 nan 4.420 nan 0.000 0.233 62 P C 0.834 177.992 177.300 -0.237 0.000 1.167 62 P CA 0.499 63.355 63.100 -0.405 0.000 0.770 62 P CB 0.743 32.383 31.700 -0.099 0.000 0.837 63 K N -0.270 120.001 120.400 -0.215 0.000 2.121 63 K HA 0.040 4.361 4.320 0.001 0.000 0.203 63 K C 2.149 178.675 176.600 -0.123 0.000 1.041 63 K CA 1.861 58.079 56.287 -0.116 0.000 0.969 63 K CB -1.280 31.181 32.500 -0.066 0.000 0.799 63 K HN 0.222 nan 8.250 nan 0.000 0.456 64 T N -1.020 113.441 114.554 -0.156 0.000 3.043 64 T HA -0.017 4.334 4.350 0.001 0.000 0.263 64 T C 0.724 175.343 174.700 -0.135 0.000 1.094 64 T CA 0.436 62.469 62.100 -0.111 0.000 1.127 64 T CB 0.036 68.859 68.868 -0.074 0.000 0.905 64 T HN 0.289 nan 8.240 nan 0.000 0.490 65 Q N 0.078 119.708 119.800 -0.283 0.000 2.424 65 Q HA -0.174 4.166 4.340 0.001 0.000 0.234 65 Q C -0.503 175.402 176.000 -0.157 0.000 0.748 65 Q CA 0.864 56.511 55.803 -0.261 0.000 1.286 65 Q CB -2.256 26.487 28.738 0.009 0.000 1.494 65 Q HN 0.689 nan 8.270 nan 0.000 0.683 66 D N 0.551 120.850 120.400 -0.169 0.000 2.455 66 D HA 0.285 4.925 4.640 0.001 0.000 0.241 66 D C -0.381 175.905 176.300 -0.024 0.000 1.138 66 D CA 1.279 55.268 54.000 -0.019 0.000 0.877 66 D CB 0.835 41.663 40.800 0.046 0.000 1.187 66 D HN 0.090 nan 8.370 nan 0.000 0.451 67 T N 2.756 117.388 114.554 0.130 0.000 3.159 67 T HA 0.558 4.908 4.350 0.001 0.000 0.343 67 T C -1.727 173.067 174.700 0.156 0.000 1.364 67 T CA -0.725 61.387 62.100 0.020 0.000 1.102 67 T CB -0.017 68.952 68.868 0.169 0.000 1.263 67 T HN 0.313 nan 8.240 nan 0.000 0.477 68 F N 2.016 121.915 119.950 -0.085 0.000 2.654 68 F HA 0.828 5.355 4.527 0.001 0.000 0.308 68 F C -2.063 173.713 175.800 -0.040 0.000 1.108 68 F CA -1.463 56.542 58.000 0.010 0.000 0.957 68 F CB 0.849 39.844 39.000 -0.008 0.000 1.309 68 F HN 0.479 nan 8.300 nan 0.000 0.446 69 Y N 0.129 120.615 120.300 0.311 0.000 2.509 69 Y HA 0.645 5.196 4.550 0.001 0.000 0.341 69 Y C -0.948 175.120 175.900 0.280 0.000 1.038 69 Y CA -0.607 57.657 58.100 0.274 0.000 1.089 69 Y CB 2.216 40.815 38.460 0.232 0.000 1.241 69 Y HN 0.650 nan 8.280 nan 0.000 0.468 70 D N 0.377 121.032 120.400 0.424 0.000 2.756 70 D HA 0.517 5.158 4.640 0.001 0.000 0.226 70 D C -1.646 174.837 176.300 0.304 0.000 1.186 70 D CA -0.554 53.654 54.000 0.345 0.000 0.845 70 D CB 2.779 43.764 40.800 0.308 0.000 1.610 70 D HN 0.279 nan 8.370 nan 0.000 0.465 71 V N 0.940 121.016 119.914 0.269 0.000 2.769 71 V HA 0.797 4.917 4.120 0.001 0.000 0.312 71 V C -1.143 175.093 176.094 0.237 0.000 1.061 71 V CA -0.101 62.331 62.300 0.220 0.000 0.931 71 V CB 1.886 33.802 31.823 0.154 0.000 1.010 71 V HN 0.623 nan 8.190 nan 0.000 0.433 72 S N 4.301 120.126 115.700 0.209 0.000 2.538 72 S HA 0.571 5.042 4.470 0.001 0.000 0.288 72 S C -1.131 173.525 174.600 0.093 0.000 1.108 72 S CA -0.680 57.640 58.200 0.201 0.000 0.971 72 S CB 1.721 65.096 63.200 0.291 0.000 1.041 72 S HN 0.834 nan 8.310 nan 0.000 0.483 73 E N 1.671 121.902 120.200 0.051 0.000 2.151 73 E HA 0.439 4.789 4.350 0.001 0.000 0.275 73 E C -1.289 175.296 176.600 -0.025 0.000 0.936 73 E CA -0.693 55.711 56.400 0.007 0.000 0.777 73 E CB 1.091 30.796 29.700 0.007 0.000 1.108 73 E HN 0.204 nan 8.360 nan 0.000 0.401 74 L N 3.318 124.506 121.223 -0.058 0.000 2.309 74 L HA 0.232 4.573 4.340 0.001 0.000 0.282 74 L C -0.137 176.749 176.870 0.027 0.000 1.036 74 L CA -0.450 54.357 54.840 -0.055 0.000 0.806 74 L CB 1.211 43.145 42.059 -0.207 0.000 1.220 74 L HN 0.389 nan 8.230 nan 0.000 0.429 75 Q N 2.054 121.907 119.800 0.089 0.000 2.274 75 Q HA 0.516 4.856 4.340 0.001 0.000 0.260 75 Q C -0.869 175.250 176.000 0.199 0.000 0.974 75 Q CA -0.739 55.124 55.803 0.100 0.000 0.876 75 Q CB 2.430 31.182 28.738 0.024 0.000 1.297 75 Q HN 0.310 nan 8.270 nan 0.000 0.446 76 V N 3.283 123.277 119.914 0.133 0.000 2.461 76 V HA 0.082 4.202 4.120 0.001 0.000 0.275 76 V C 1.011 177.063 176.094 -0.070 0.000 1.047 76 V CA -0.170 62.131 62.300 0.001 0.000 0.955 76 V CB 1.073 32.898 31.823 0.004 0.000 0.988 76 V HN 0.685 nan 8.190 nan 0.000 0.471 77 E N 2.541 122.652 120.200 -0.147 0.000 2.132 77 E HA 0.140 4.491 4.350 0.001 0.000 0.193 77 E C 0.759 177.289 176.600 -0.116 0.000 0.951 77 E CA 0.905 57.243 56.400 -0.103 0.000 0.843 77 E CB 0.558 30.213 29.700 -0.075 0.000 0.807 77 E HN 0.832 nan 8.360 nan 0.000 0.467 78 S N -0.711 114.880 115.700 -0.181 0.000 2.683 78 S HA 0.309 4.780 4.470 0.001 0.000 0.269 78 S C -0.900 173.598 174.600 -0.170 0.000 1.165 78 S CA -0.983 57.140 58.200 -0.128 0.000 0.840 78 S CB 0.874 64.024 63.200 -0.085 0.000 1.169 78 S HN 0.030 nan 8.310 nan 0.000 0.490 79 L N 2.333 123.514 121.223 -0.070 0.000 2.628 79 L HA 0.469 4.810 4.340 0.001 0.000 0.274 79 L C 1.422 178.246 176.870 -0.076 0.000 1.209 79 L CA 2.359 57.204 54.840 0.009 0.000 0.930 79 L CB -0.687 41.425 42.059 0.090 0.000 1.183 79 L HN 1.698 nan 8.230 nan 0.000 0.492 80 G N 3.167 111.904 108.800 -0.105 0.000 2.153 80 G HA2 -0.290 3.671 3.960 0.001 0.000 0.252 80 G HA3 -0.290 3.671 3.960 0.001 0.000 0.252 80 G C 0.356 175.062 174.900 -0.324 0.000 0.994 80 G CA 0.483 45.317 45.100 -0.444 0.000 0.698 80 G HN 0.613 nan 8.290 nan 0.000 0.521 81 K N -0.639 119.480 120.400 -0.469 0.000 2.507 81 K HA 0.626 4.947 4.320 0.001 0.000 0.251 81 K C -1.308 175.021 176.600 -0.451 0.000 0.943 81 K CA -0.660 55.461 56.287 -0.277 0.000 0.794 81 K CB 1.730 34.124 32.500 -0.176 0.000 1.188 81 K HN 0.157 nan 8.250 nan 0.000 0.428 82 Y N -0.411 119.975 120.300 0.143 0.000 2.581 82 Y HA 0.378 4.929 4.550 0.002 0.000 0.345 82 Y C -0.133 175.835 175.900 0.113 0.000 1.036 82 Y CA -0.830 57.350 58.100 0.133 0.000 1.042 82 Y CB 2.663 41.242 38.460 0.198 0.000 1.289 82 Y HN 0.318 nan 8.280 nan 0.000 0.471 83 T N 1.836 116.516 114.554 0.210 0.000 2.809 83 T HA 0.735 5.086 4.350 0.001 0.000 0.284 83 T C -0.881 173.821 174.700 0.003 0.000 0.992 83 T CA -0.690 61.471 62.100 0.103 0.000 0.957 83 T CB 0.882 69.754 68.868 0.007 0.000 0.942 83 T HN 0.715 nan 8.240 nan 0.000 0.439 84 A N 4.060 126.786 122.820 -0.157 0.000 2.303 84 A HA 0.687 5.007 4.320 0.001 0.000 0.320 84 A C 0.326 177.843 177.584 -0.112 0.000 1.192 84 A CA -0.990 50.848 52.037 -0.331 0.000 0.821 84 A CB 0.330 18.648 19.000 -1.136 0.000 1.188 84 A HN 0.839 nan 8.150 nan 0.000 0.492 85 N N 0.547 119.241 118.700 -0.010 0.000 2.424 85 N HA 0.601 5.342 4.740 0.001 0.000 0.257 85 N C -0.721 174.907 175.510 0.198 0.000 1.250 85 N CA -0.256 52.814 53.050 0.033 0.000 0.946 85 N CB 0.226 38.699 38.487 -0.025 0.000 1.175 85 N HN 0.556 nan 8.380 nan 0.000 0.477 86 F N -3.336 116.710 119.950 0.161 0.000 2.581 86 F HA 0.594 5.122 4.527 0.001 0.000 0.311 86 F C -0.786 175.096 175.800 0.137 0.000 1.113 86 F CA -1.235 56.882 58.000 0.195 0.000 0.935 86 F CB 1.576 40.751 39.000 0.291 0.000 1.232 86 F HN 0.597 nan 8.300 nan 0.000 0.445 87 K N 2.203 122.786 120.400 0.304 0.000 2.270 87 K HA 0.491 4.812 4.320 0.001 0.000 0.255 87 K C -1.258 175.515 176.600 0.288 0.000 0.936 87 K CA -1.014 55.408 56.287 0.226 0.000 0.809 87 K CB 2.717 35.295 32.500 0.131 0.000 1.131 87 K HN 0.801 nan 8.250 nan 0.000 0.427 88 K N 2.660 123.216 120.400 0.260 0.000 2.276 88 K HA 0.205 4.526 4.320 0.001 0.000 0.283 88 K C -0.494 176.224 176.600 0.197 0.000 1.044 88 K CA -0.642 55.790 56.287 0.242 0.000 0.944 88 K CB 0.936 33.545 32.500 0.180 0.000 1.012 88 K HN 0.637 nan 8.250 nan 0.000 0.472 89 V N 0.357 120.407 119.914 0.226 0.000 3.078 89 V HA 0.427 4.547 4.120 0.001 0.000 0.311 89 V C -0.682 175.528 176.094 0.193 0.000 1.138 89 V CA -1.162 61.241 62.300 0.172 0.000 1.007 89 V CB 1.608 33.514 31.823 0.138 0.000 1.045 89 V HN 0.941 nan 8.190 nan 0.000 0.432 90 D N 1.608 122.078 120.400 0.116 0.000 2.393 90 D HA 0.146 4.787 4.640 0.001 0.000 0.246 90 D C 1.064 177.310 176.300 -0.090 0.000 1.275 90 D CA 0.059 54.111 54.000 0.086 0.000 0.979 90 D CB 0.584 41.420 40.800 0.060 0.000 1.101 90 D HN 0.848 nan 8.370 nan 0.000 0.505 91 K N -0.568 119.685 120.400 -0.245 0.000 2.362 91 K HA -0.099 4.222 4.320 0.001 0.000 0.200 91 K C 0.572 176.962 176.600 -0.350 0.000 1.046 91 K CA 1.060 56.950 56.287 -0.662 0.000 0.952 91 K CB -0.510 31.668 32.500 -0.537 0.000 0.753 91 K HN 0.371 nan 8.250 nan 0.000 0.466 92 N N 0.174 118.773 118.700 -0.168 0.000 2.322 92 N HA 0.092 4.832 4.740 0.001 0.000 0.194 92 N C 0.290 175.764 175.510 -0.059 0.000 1.126 92 N CA 0.208 53.199 53.050 -0.097 0.000 0.845 92 N CB 0.926 39.380 38.487 -0.056 0.000 0.976 92 N HN 0.474 nan 8.380 nan 0.000 0.475 93 G N 0.700 109.468 108.800 -0.052 0.000 2.157 93 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 93 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 93 G C -0.412 174.500 174.900 0.020 0.000 0.979 93 G CA -0.525 44.572 45.100 -0.005 0.000 0.650 93 G HN 0.288 nan 8.290 nan 0.000 0.529 94 N N 0.591 119.302 118.700 0.017 0.000 2.497 94 N HA 0.329 5.070 4.740 0.001 0.000 0.268 94 N C 0.549 176.088 175.510 0.049 0.000 1.171 94 N CA 0.030 53.098 53.050 0.029 0.000 0.948 94 N CB 1.826 40.327 38.487 0.024 0.000 1.069 94 N HN 0.114 nan 8.380 nan 0.000 0.460 95 V N 3.215 123.158 119.914 0.049 0.000 2.572 95 V HA 0.019 4.140 4.120 0.001 0.000 0.291 95 V C 1.396 177.527 176.094 0.062 0.000 1.039 95 V CA 0.338 62.675 62.300 0.062 0.000 1.055 95 V CB 0.849 32.703 31.823 0.052 0.000 0.969 95 V HN 0.666 nan 8.190 nan 0.000 0.482 96 K N 3.052 123.499 120.400 0.078 0.000 2.329 96 K HA 0.315 4.636 4.320 0.001 0.000 0.198 96 K C -0.422 176.216 176.600 0.062 0.000 1.085 96 K CA 0.371 56.701 56.287 0.071 0.000 0.961 96 K CB 0.916 33.468 32.500 0.088 0.000 0.971 96 K HN 0.481 nan 8.250 nan 0.000 0.502 97 V N 1.651 121.610 119.914 0.076 0.000 2.524 97 V HA 0.428 4.548 4.120 0.001 0.000 0.297 97 V C -0.584 175.547 176.094 0.063 0.000 1.035 97 V CA -1.290 61.047 62.300 0.062 0.000 0.867 97 V CB 1.348 33.212 31.823 0.068 0.000 1.004 97 V HN 0.232 nan 8.190 nan 0.000 0.426 98 A N 4.142 126.983 122.820 0.035 0.000 2.346 98 A HA 0.611 4.932 4.320 0.001 0.000 0.252 98 A C 0.313 177.894 177.584 -0.005 0.000 1.089 98 A CA -0.228 51.822 52.037 0.022 0.000 0.797 98 A CB 0.415 19.421 19.000 0.010 0.000 1.047 98 A HN 0.821 nan 8.150 nan 0.000 0.494 99 V N 1.404 121.308 119.914 -0.016 0.000 2.720 99 V HA 0.334 4.455 4.120 0.001 0.000 0.307 99 V C 0.965 177.013 176.094 -0.076 0.000 1.071 99 V CA 1.336 63.597 62.300 -0.066 0.000 1.199 99 V CB 0.270 32.068 31.823 -0.041 0.000 0.900 99 V HN 1.192 nan 8.190 nan 0.000 0.494 100 T N 2.465 116.945 114.554 -0.123 0.000 3.032 100 T HA 0.696 5.047 4.350 0.001 0.000 0.312 100 T C -0.382 174.267 174.700 -0.086 0.000 1.078 100 T CA -0.185 61.862 62.100 -0.087 0.000 1.028 100 T CB 1.462 70.287 68.868 -0.071 0.000 1.091 100 T HN 1.276 nan 8.240 nan 0.000 0.457 101 A N 1.642 124.432 122.820 -0.050 0.000 2.603 101 A HA 0.485 4.806 4.320 0.001 0.000 0.235 101 A C 1.735 179.324 177.584 0.009 0.000 1.035 101 A CA 0.944 52.965 52.037 -0.027 0.000 0.755 101 A CB -1.257 17.727 19.000 -0.025 0.000 0.954 101 A HN 2.630 nan 8.150 nan 0.000 0.511 102 G N 1.830 110.680 108.800 0.082 0.000 2.241 102 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 102 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 102 G C 0.094 175.068 174.900 0.123 0.000 0.998 102 G CA 0.333 45.517 45.100 0.139 0.000 0.621 102 G HN 0.899 nan 8.290 nan 0.000 0.519 103 N N 0.815 119.506 118.700 -0.015 0.000 2.609 103 N HA 0.628 5.369 4.740 0.001 0.000 0.234 103 N C -0.625 174.674 175.510 -0.352 0.000 1.001 103 N CA -0.169 52.706 53.050 -0.291 0.000 0.926 103 N CB 0.560 38.621 38.487 -0.709 0.000 1.130 103 N HN 0.738 nan 8.380 nan 0.000 0.510 104 Y N -0.049 120.306 120.300 0.091 0.000 2.624 104 Y HA 0.641 5.191 4.550 0.000 0.000 0.334 104 Y C -1.644 174.614 175.900 0.597 0.000 1.155 104 Y CA -1.640 56.609 58.100 0.247 0.000 1.046 104 Y CB 0.666 39.144 38.460 0.031 0.000 1.316 104 Y HN 0.272 nan 8.280 nan 0.000 0.457 105 Y N -0.539 120.055 120.300 0.490 0.000 2.536 105 Y HA 0.822 5.372 4.550 0.001 0.000 0.347 105 Y C -0.316 175.855 175.900 0.453 0.000 1.000 105 Y CA -1.036 57.266 58.100 0.338 0.000 1.051 105 Y CB 1.430 40.029 38.460 0.232 0.000 1.259 105 Y HN 0.875 nan 8.280 nan 0.000 0.468 106 T N -0.045 114.808 114.554 0.499 0.000 2.918 106 T HA 0.632 4.983 4.350 0.001 0.000 0.283 106 T C -1.302 173.716 174.700 0.530 0.000 1.001 106 T CA -0.411 61.945 62.100 0.426 0.000 1.041 106 T CB 1.258 70.351 68.868 0.375 0.000 1.028 106 T HN 0.703 nan 8.240 nan 0.000 0.511 107 F N 0.968 121.095 119.950 0.295 0.000 2.607 107 F HA 0.506 5.034 4.527 0.001 0.000 0.322 107 F C -0.933 175.001 175.800 0.223 0.000 1.176 107 F CA -0.338 57.842 58.000 0.299 0.000 0.977 107 F CB 2.006 41.234 39.000 0.380 0.000 1.242 107 F HN 0.786 nan 8.300 nan 0.000 0.465 108 T N 5.567 120.007 114.554 -0.189 0.000 2.841 108 T HA 0.441 4.791 4.350 0.001 0.000 0.285 108 T C -1.007 173.430 174.700 -0.438 0.000 0.991 108 T CA -0.588 61.395 62.100 -0.195 0.000 0.966 108 T CB 1.694 70.511 68.868 -0.086 0.000 0.962 108 T HN 0.281 nan 8.240 nan 0.000 0.438 109 V N 5.537 125.138 119.914 -0.521 0.000 2.353 109 V HA 0.168 4.288 4.120 0.001 0.000 0.264 109 V C 1.254 177.100 176.094 -0.413 0.000 1.049 109 V CA -0.124 61.793 62.300 -0.638 0.000 0.896 109 V CB 0.317 31.481 31.823 -1.097 0.000 1.025 109 V HN 0.966 nan 8.190 nan 0.000 0.475 110 M N 3.894 123.375 119.600 -0.198 0.000 2.349 110 M HA 0.123 4.604 4.480 0.001 0.000 0.266 110 M C 0.234 176.569 176.300 0.058 0.000 1.076 110 M CA 1.379 56.654 55.300 -0.041 0.000 1.126 110 M CB 0.197 32.832 32.600 0.058 0.000 1.392 110 M HN 0.681 nan 8.290 nan 0.000 0.440 111 Y N -0.398 119.854 120.300 -0.080 0.000 2.474 111 Y HA 0.579 5.129 4.550 0.001 0.000 0.326 111 Y C -2.123 173.785 175.900 0.014 0.000 1.160 111 Y CA -1.383 56.711 58.100 -0.009 0.000 1.056 111 Y CB 0.952 39.406 38.460 -0.010 0.000 1.330 111 Y HN -0.057 nan 8.280 nan 0.000 0.447 112 A N 4.623 126.827 122.820 -1.027 0.000 2.604 112 A HA 0.720 5.040 4.320 0.001 0.000 0.295 112 A C -1.792 175.455 177.584 -0.562 0.000 1.067 112 A CA 0.010 51.594 52.037 -0.754 0.000 0.683 112 A CB 1.654 20.643 19.000 -0.017 0.000 1.281 112 A HN 0.985 nan 8.150 nan 0.000 0.407 113 D N -0.746 119.517 120.400 -0.228 0.000 2.958 113 D HA 0.253 4.894 4.640 0.001 0.000 0.306 113 D C -0.554 175.849 176.300 0.172 0.000 1.226 113 D CA -0.229 53.794 54.000 0.039 0.000 1.032 113 D CB -0.055 40.811 40.800 0.111 0.000 1.400 113 D HN 0.221 nan 8.370 nan 0.000 0.587 114 D N -0.945 119.529 120.400 0.124 0.000 2.348 114 D HA -0.022 4.619 4.640 0.001 0.000 0.216 114 D C 1.136 177.472 176.300 0.059 0.000 0.970 114 D CA 1.304 55.351 54.000 0.078 0.000 0.889 114 D CB 0.336 41.156 40.800 0.034 0.000 0.912 114 D HN 0.411 nan 8.370 nan 0.000 0.524 115 S N -1.176 114.615 115.700 0.151 0.000 2.593 115 S HA 0.109 4.580 4.470 0.001 0.000 0.235 115 S C 0.736 175.557 174.600 0.369 0.000 1.059 115 S CA -0.360 57.931 58.200 0.150 0.000 0.953 115 S CB 0.763 64.032 63.200 0.116 0.000 0.897 115 S HN 0.106 nan 8.310 nan 0.000 0.507 116 S N 0.278 116.262 115.700 0.474 0.000 2.588 116 S HA 0.927 5.398 4.470 0.001 0.000 0.275 116 S C -0.839 173.889 174.600 0.214 0.000 1.130 116 S CA -0.378 58.088 58.200 0.444 0.000 0.855 116 S CB 1.596 65.008 63.200 0.354 0.000 1.116 116 S HN 1.303 nan 8.310 nan 0.000 0.472 117 A N 0.336 123.199 122.820 0.072 0.000 2.610 117 A HA 0.806 5.127 4.320 0.001 0.000 0.291 117 A C -2.068 175.567 177.584 0.084 0.000 1.086 117 A CA -0.702 51.256 52.037 -0.131 0.000 0.677 117 A CB 1.448 20.135 19.000 -0.522 0.000 1.278 117 A HN 1.542 nan 8.150 nan 0.000 0.414 118 L N 1.602 122.904 121.223 0.132 0.000 2.381 118 L HA 0.882 5.222 4.340 0.001 0.000 0.274 118 L C -0.890 175.985 176.870 0.008 0.000 0.988 118 L CA -0.438 54.484 54.840 0.137 0.000 0.824 118 L CB 1.321 43.503 42.059 0.205 0.000 1.263 118 L HN 0.795 nan 8.230 nan 0.000 0.410 119 I N 0.943 121.509 120.570 -0.006 0.000 2.785 119 I HA 0.577 4.748 4.170 0.001 0.000 0.302 119 I C -1.141 174.960 176.117 -0.027 0.000 1.069 119 I CA -0.628 60.554 61.300 -0.197 0.000 1.045 119 I CB 2.049 39.749 38.000 -0.500 0.000 1.236 119 I HN 0.688 nan 8.210 nan 0.000 0.429 120 H N 3.199 122.126 119.070 -0.238 0.000 2.492 120 H HA 0.668 5.225 4.556 0.002 0.000 0.345 120 H C -1.617 173.547 175.328 -0.272 0.000 1.136 120 H CA -0.339 55.525 56.048 -0.306 0.000 1.202 120 H CB 2.092 31.668 29.762 -0.311 0.000 1.524 120 H HN 0.867 nan 8.280 nan 0.000 0.506 121 T N 3.775 117.865 114.554 -0.772 0.000 2.971 121 T HA 0.221 4.572 4.350 0.001 0.000 0.304 121 T C -0.961 173.419 174.700 -0.533 0.000 1.038 121 T CA -0.532 61.347 62.100 -0.368 0.000 1.007 121 T CB 0.764 69.621 68.868 -0.018 0.000 1.055 121 T HN 0.616 nan 8.240 nan 0.000 0.451 122 c N 4.210 122.694 118.600 -0.194 0.000 2.301 122 c HA 0.724 5.295 4.570 0.001 0.000 0.323 122 c C -0.061 173.988 174.090 -0.068 0.000 1.265 122 c CA -0.812 55.423 56.329 -0.155 0.000 1.503 122 c CB -0.807 41.656 42.510 -0.078 0.000 2.195 122 c HN 0.919 nan 8.230 nan 0.000 0.477 123 L N 7.330 128.453 121.223 -0.168 0.000 2.349 123 L HA 0.513 4.854 4.340 0.001 0.000 0.275 123 L C -0.209 176.446 176.870 -0.358 0.000 1.115 123 L CA 0.765 55.531 54.840 -0.122 0.000 0.820 123 L CB 0.298 42.271 42.059 -0.144 0.000 1.135 123 L HN 0.646 nan 8.230 nan 0.000 0.445 124 H N 5.283 124.240 119.070 -0.188 0.000 2.529 124 H HA 0.418 4.974 4.556 0.001 0.000 0.348 124 H C -0.868 174.438 175.328 -0.036 0.000 1.079 124 H CA -0.828 55.078 56.048 -0.237 0.000 1.198 124 H CB 1.653 31.038 29.762 -0.627 0.000 1.521 124 H HN 0.486 nan 8.280 nan 0.000 0.514 125 K N 2.538 123.001 120.400 0.103 0.000 2.579 125 K HA 0.292 4.613 4.320 0.001 0.000 0.225 125 K C 0.762 177.409 176.600 0.078 0.000 0.992 125 K CA -0.163 56.204 56.287 0.133 0.000 1.018 125 K CB 2.196 34.761 32.500 0.110 0.000 1.249 125 K HN 0.987 nan 8.250 nan 0.000 0.489 126 G N 3.858 112.706 108.800 0.079 0.000 2.634 126 G HA2 -0.454 3.507 3.960 0.001 0.000 0.318 126 G HA3 -0.454 3.507 3.960 0.001 0.000 0.318 126 G C 0.600 175.551 174.900 0.085 0.000 1.207 126 G CA 0.876 46.018 45.100 0.069 0.000 0.987 126 G HN 0.715 nan 8.290 nan 0.000 0.547 127 N N 0.730 119.466 118.700 0.059 0.000 2.422 127 N HA 0.237 4.977 4.740 0.001 0.000 0.181 127 N C 0.556 176.096 175.510 0.049 0.000 1.080 127 N CA 0.404 53.490 53.050 0.060 0.000 0.893 127 N CB 0.240 38.749 38.487 0.038 0.000 0.973 127 N HN 0.257 nan 8.380 nan 0.000 0.456 128 K N 1.365 121.782 120.400 0.029 0.000 2.118 128 K HA 0.200 4.520 4.320 0.001 0.000 0.267 128 K C -0.907 175.664 176.600 -0.048 0.000 0.991 128 K CA -0.483 55.798 56.287 -0.010 0.000 0.916 128 K CB 1.057 33.544 32.500 -0.022 0.000 1.041 128 K HN 0.133 nan 8.250 nan 0.000 0.455 129 D N 0.456 120.794 120.400 -0.104 0.000 2.523 129 D HA 0.287 4.927 4.640 0.001 0.000 0.236 129 D C -0.603 175.590 176.300 -0.178 0.000 1.094 129 D CA -0.721 53.150 54.000 -0.215 0.000 0.942 129 D CB 0.786 41.365 40.800 -0.369 0.000 1.447 129 D HN 0.189 nan 8.370 nan 0.000 0.479 130 L N 0.736 121.833 121.223 -0.210 0.000 2.928 130 L HA 0.554 4.894 4.340 0.001 0.000 0.246 130 L C 0.731 177.496 176.870 -0.173 0.000 1.239 130 L CA 0.768 55.502 54.840 -0.178 0.000 1.035 130 L CB -0.242 41.703 42.059 -0.190 0.000 1.360 130 L HN 0.926 nan 8.230 nan 0.000 0.529 131 G N -0.240 108.461 108.800 -0.165 0.000 2.829 131 G HA2 -0.243 3.718 3.960 0.001 0.000 0.628 131 G HA3 -0.243 3.718 3.960 0.001 0.000 0.628 131 G C -0.622 174.180 174.900 -0.163 0.000 1.412 131 G CA -0.546 44.476 45.100 -0.131 0.000 0.864 131 G HN 0.315 nan 8.290 nan 0.000 0.544 132 D N -0.565 119.764 120.400 -0.117 0.000 2.390 132 D HA 0.459 5.100 4.640 0.001 0.000 0.249 132 D C 0.544 176.663 176.300 -0.301 0.000 1.144 132 D CA 0.316 54.190 54.000 -0.209 0.000 0.880 132 D CB 1.314 42.100 40.800 -0.023 0.000 1.182 132 D HN 0.591 nan 8.370 nan 0.000 0.451 133 L N 3.127 124.045 121.223 -0.508 0.000 2.385 133 L HA 0.465 4.806 4.340 0.001 0.000 0.273 133 L C -1.647 174.954 176.870 -0.448 0.000 0.990 133 L CA -0.680 53.956 54.840 -0.339 0.000 0.821 133 L CB 0.786 42.693 42.059 -0.253 0.000 1.279 133 L HN 0.369 nan 8.230 nan 0.000 0.412 134 Y N 3.444 123.697 120.300 -0.078 0.000 2.446 134 Y HA 0.805 5.356 4.550 0.000 0.000 0.338 134 Y C 0.158 176.149 175.900 0.151 0.000 1.055 134 Y CA -0.569 57.561 58.100 0.049 0.000 1.101 134 Y CB 2.211 40.746 38.460 0.126 0.000 1.221 134 Y HN 0.631 nan 8.280 nan 0.000 0.460 135 A N 1.897 124.937 122.820 0.367 0.000 2.398 135 A HA 0.716 5.036 4.320 0.001 0.000 0.301 135 A C -1.653 176.134 177.584 0.339 0.000 1.041 135 A CA -0.710 51.545 52.037 0.362 0.000 0.711 135 A CB 0.958 20.083 19.000 0.208 0.000 1.240 135 A HN 0.497 nan 8.150 nan 0.000 0.420 136 V N 3.574 123.715 119.914 0.378 0.000 2.432 136 V HA 0.391 4.512 4.120 0.001 0.000 0.275 136 V C -0.052 176.179 176.094 0.228 0.000 1.043 136 V CA -0.000 62.448 62.300 0.247 0.000 0.925 136 V CB 0.826 32.782 31.823 0.221 0.000 0.985 136 V HN 0.719 nan 8.190 nan 0.000 0.466 137 L N 4.854 126.178 121.223 0.169 0.000 2.330 137 L HA 0.685 5.026 4.340 0.001 0.000 0.271 137 L C -0.092 176.982 176.870 0.340 0.000 1.013 137 L CA -0.536 54.432 54.840 0.213 0.000 0.816 137 L CB 1.841 43.905 42.059 0.008 0.000 1.287 137 L HN 0.579 nan 8.230 nan 0.000 0.435 138 N N 0.356 119.336 118.700 0.465 0.000 2.329 138 N HA 0.313 5.054 4.740 0.001 0.000 0.282 138 N C 0.040 175.807 175.510 0.428 0.000 1.198 138 N CA -0.631 52.692 53.050 0.456 0.000 0.790 138 N CB 2.583 41.235 38.487 0.275 0.000 1.579 138 N HN 0.511 nan 8.380 nan 0.000 0.475 139 R N 0.439 121.042 120.500 0.173 0.000 2.235 139 R HA 0.038 4.379 4.340 0.001 0.000 0.213 139 R C 0.181 176.568 176.300 0.146 0.000 1.059 139 R CA 0.532 56.595 56.100 -0.062 0.000 0.997 139 R CB -0.774 29.368 30.300 -0.263 0.000 0.884 139 R HN 0.470 nan 8.270 nan 0.000 0.462 140 N N 1.474 120.262 118.700 0.147 0.000 2.417 140 N HA 0.022 4.763 4.740 0.001 0.000 0.274 140 N C 0.720 176.217 175.510 -0.022 0.000 0.987 140 N CA -0.129 52.952 53.050 0.050 0.000 0.912 140 N CB 1.587 40.087 38.487 0.022 0.000 1.177 140 N HN 0.039 nan 8.380 nan 0.000 0.490 141 K N 1.939 122.113 120.400 -0.376 0.000 2.280 141 K HA -0.037 4.284 4.320 0.001 0.000 0.202 141 K C -0.237 176.281 176.600 -0.137 0.000 1.047 141 K CA 1.152 57.116 56.287 -0.537 0.000 0.942 141 K CB 0.299 32.193 32.500 -1.010 0.000 0.739 141 K HN 0.351 nan 8.250 nan 0.000 0.457 142 D N 1.079 121.431 120.400 -0.081 0.000 2.349 142 D HA 0.119 4.760 4.640 0.001 0.000 0.214 142 D C -0.111 176.204 176.300 0.025 0.000 1.063 142 D CA 0.103 54.097 54.000 -0.010 0.000 0.847 142 D CB 0.619 41.409 40.800 -0.018 0.000 0.933 142 D HN 0.342 nan 8.370 nan 0.000 0.513 143 A N 1.139 123.982 122.820 0.039 0.000 2.454 143 A HA 0.497 4.818 4.320 0.001 0.000 0.260 143 A C 0.637 178.263 177.584 0.070 0.000 1.106 143 A CA -0.298 51.771 52.037 0.054 0.000 0.780 143 A CB 0.340 19.382 19.000 0.069 0.000 1.044 143 A HN 0.155 nan 8.150 nan 0.000 0.498 144 A N 2.451 125.303 122.820 0.054 0.000 2.445 144 A HA 0.536 4.856 4.320 0.001 0.000 0.242 144 A C 0.939 178.540 177.584 0.029 0.000 1.075 144 A CA 0.212 52.283 52.037 0.058 0.000 0.777 144 A CB -0.123 18.903 19.000 0.043 0.000 1.013 144 A HN 2.184 nan 8.150 nan 0.000 0.493 145 A N 2.105 124.927 122.820 0.004 0.000 2.522 145 A HA 0.498 4.818 4.320 0.001 0.000 0.256 145 A C 0.971 178.449 177.584 -0.176 0.000 1.086 145 A CA 0.390 52.349 52.037 -0.130 0.000 0.763 145 A CB -0.564 18.203 19.000 -0.389 0.000 1.024 145 A HN 1.595 nan 8.150 nan 0.000 0.502 146 G N 0.771 109.494 108.800 -0.128 0.000 2.557 146 G HA2 0.355 4.316 3.960 0.001 0.000 0.292 146 G HA3 0.355 4.316 3.960 0.001 0.000 0.292 146 G C 0.321 175.114 174.900 -0.178 0.000 1.237 146 G CA -0.205 44.828 45.100 -0.111 0.000 0.978 146 G HN 0.656 nan 8.290 nan 0.000 0.498 147 D N -0.501 119.819 120.400 -0.134 0.000 2.178 147 D HA -0.071 4.569 4.640 0.001 0.000 0.202 147 D C 2.310 178.494 176.300 -0.194 0.000 0.974 147 D CA 0.874 54.780 54.000 -0.157 0.000 0.841 147 D CB 0.208 40.946 40.800 -0.103 0.000 0.953 147 D HN 0.393 nan 8.370 nan 0.000 0.478 148 K N 0.522 120.823 120.400 -0.165 0.000 2.002 148 K HA -0.089 4.232 4.320 0.001 0.000 0.209 148 K C 2.151 178.426 176.600 -0.541 0.000 1.048 148 K CA 0.613 56.751 56.287 -0.248 0.000 0.930 148 K CB -0.299 32.162 32.500 -0.065 0.000 0.714 148 K HN -0.048 nan 8.250 nan 0.000 0.438 149 V N 1.842 121.489 119.914 -0.445 0.000 2.453 149 V HA -0.206 3.915 4.120 0.001 0.000 0.247 149 V C 1.824 177.632 176.094 -0.476 0.000 1.048 149 V CA 1.668 63.658 62.300 -0.518 0.000 1.049 149 V CB -0.183 31.563 31.823 -0.128 0.000 0.672 149 V HN 0.260 nan 8.190 nan 0.000 0.457 150 K N -0.304 119.810 120.400 -0.476 0.000 2.097 150 K HA -0.110 4.211 4.320 0.001 0.000 0.205 150 K C 2.320 178.721 176.600 -0.333 0.000 1.050 150 K CA 1.607 57.586 56.287 -0.513 0.000 0.938 150 K CB -0.263 31.921 32.500 -0.527 0.000 0.718 150 K HN 0.439 nan 8.250 nan 0.000 0.442 151 S N 1.020 116.542 115.700 -0.296 0.000 2.368 151 S HA -0.152 4.318 4.470 0.001 0.000 0.225 151 S C 2.122 176.584 174.600 -0.229 0.000 1.030 151 S CA 1.245 59.311 58.200 -0.223 0.000 0.999 151 S CB -0.199 62.885 63.200 -0.193 0.000 0.844 151 S HN 0.431 nan 8.310 nan 0.000 0.459 152 A N 1.120 123.737 122.820 -0.338 0.000 1.933 152 A HA -0.050 4.270 4.320 0.001 0.000 0.218 152 A C 2.315 179.802 177.584 -0.162 0.000 1.175 152 A CA 1.414 53.289 52.037 -0.270 0.000 0.628 152 A CB -0.866 17.870 19.000 -0.439 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.322 119.475 119.914 -0.195 0.000 2.295 153 V HA -0.243 3.877 4.120 0.001 0.000 0.246 153 V C 2.802 178.843 176.094 -0.088 0.000 1.049 153 V CA 2.364 64.582 62.300 -0.138 0.000 1.024 153 V CB -0.885 30.807 31.823 -0.220 0.000 0.648 153 V HN 0.565 nan 8.190 nan 0.000 0.447 154 S N 0.091 115.731 115.700 -0.099 0.000 2.359 154 S HA -0.212 4.258 4.470 0.001 0.000 0.224 154 S C 2.126 176.693 174.600 -0.055 0.000 1.035 154 S CA 1.563 59.724 58.200 -0.065 0.000 1.018 154 S CB -0.501 62.654 63.200 -0.074 0.000 0.876 154 S HN 0.669 nan 8.310 nan 0.000 0.448 155 A N 0.692 123.472 122.820 -0.066 0.000 2.121 155 A HA 0.306 4.626 4.320 0.001 0.000 0.218 155 A C 1.975 179.540 177.584 -0.032 0.000 1.154 155 A CA 1.263 53.273 52.037 -0.045 0.000 0.679 155 A CB -0.522 18.450 19.000 -0.047 0.000 0.795 155 A HN 0.487 nan 8.150 nan 0.000 0.458 156 A N -1.401 121.396 122.820 -0.040 0.000 2.278 156 A HA 0.364 4.684 4.320 0.001 0.000 0.212 156 A C 1.028 178.584 177.584 -0.046 0.000 1.213 156 A CA 1.012 53.028 52.037 -0.036 0.000 0.840 156 A CB -0.852 18.116 19.000 -0.054 0.000 0.866 156 A HN 0.816 nan 8.150 nan 0.000 0.489 157 T N -0.636 113.896 114.554 -0.037 0.000 4.131 157 T HA -0.154 4.197 4.350 0.001 0.000 0.347 157 T C -0.092 174.587 174.700 -0.034 0.000 0.755 157 T CA 1.203 63.287 62.100 -0.027 0.000 1.936 157 T CB -2.243 66.616 68.868 -0.015 0.000 1.861 157 T HN 0.437 nan 8.240 nan 0.000 0.863 158 L N -0.048 121.153 121.223 -0.037 0.000 2.301 158 L HA 0.665 5.006 4.340 0.001 0.000 0.264 158 L C 0.205 177.107 176.870 0.053 0.000 1.016 158 L CA -1.163 53.674 54.840 -0.005 0.000 0.821 158 L CB 1.416 43.462 42.059 -0.020 0.000 1.346 158 L HN -0.024 nan 8.230 nan 0.000 0.429 159 E N 0.852 121.113 120.200 0.101 0.000 2.129 159 E HA 0.117 4.468 4.350 0.001 0.000 0.268 159 E C 0.157 176.875 176.600 0.197 0.000 0.900 159 E CA -0.369 56.096 56.400 0.108 0.000 0.755 159 E CB 1.531 31.267 29.700 0.060 0.000 1.117 159 E HN 0.424 nan 8.360 nan 0.000 0.410 160 F N 3.377 123.316 119.950 -0.019 0.000 2.202 160 F HA -0.253 4.275 4.527 0.001 0.000 0.301 160 F C 2.177 178.000 175.800 0.038 0.000 1.082 160 F CA 1.868 59.796 58.000 -0.120 0.000 1.313 160 F CB -0.002 38.843 39.000 -0.258 0.000 1.024 160 F HN 0.422 nan 8.300 nan 0.000 0.495 161 S N -0.338 115.338 115.700 -0.039 0.000 2.440 161 S HA -0.208 4.263 4.470 0.001 0.000 0.238 161 S C 1.826 176.361 174.600 -0.108 0.000 1.010 161 S CA 1.091 59.235 58.200 -0.093 0.000 0.972 161 S CB -0.554 62.639 63.200 -0.013 0.000 0.774 161 S HN 0.412 nan 8.310 nan 0.000 0.501 162 K N 0.147 120.528 120.400 -0.032 0.000 2.361 162 K HA 0.232 4.553 4.320 0.001 0.000 0.196 162 K C -0.199 176.342 176.600 -0.098 0.000 1.039 162 K CA -0.088 56.168 56.287 -0.050 0.000 1.001 162 K CB -0.271 32.212 32.500 -0.028 0.000 0.795 162 K HN 0.413 nan 8.250 nan 0.000 0.495 163 F N 1.566 121.291 119.950 -0.375 0.000 2.518 163 F HA 0.124 4.652 4.527 0.001 0.000 0.359 163 F C 1.154 176.687 175.800 -0.445 0.000 1.118 163 F CA -0.537 57.221 58.000 -0.405 0.000 1.287 163 F CB 0.196 38.904 39.000 -0.487 0.000 1.132 163 F HN -0.198 nan 8.300 nan 0.000 0.587 164 I N 2.206 122.547 120.570 -0.382 0.000 2.365 164 I HA 0.124 4.295 4.170 0.001 0.000 0.291 164 I C 0.353 176.251 176.117 -0.365 0.000 1.004 164 I CA -0.406 60.620 61.300 -0.458 0.000 1.311 164 I CB 1.321 38.870 38.000 -0.751 0.000 1.401 164 I HN 0.486 nan 8.210 nan 0.000 0.491 165 S N 3.110 118.716 115.700 -0.156 0.000 2.584 165 S HA 0.149 4.620 4.470 0.001 0.000 0.273 165 S C 1.107 175.751 174.600 0.074 0.000 1.311 165 S CA -0.419 57.779 58.200 -0.004 0.000 1.034 165 S CB 0.842 64.057 63.200 0.025 0.000 0.939 165 S HN 0.775 nan 8.310 nan 0.000 0.513 166 T N 1.135 115.798 114.554 0.182 0.000 3.086 166 T HA 0.144 4.495 4.350 0.001 0.000 0.250 166 T C 1.300 176.096 174.700 0.160 0.000 1.074 166 T CA 0.093 62.331 62.100 0.229 0.000 0.988 166 T CB -0.173 68.879 68.868 0.307 0.000 0.988 166 T HN 0.780 nan 8.240 nan 0.000 0.530 167 K N 1.578 122.052 120.400 0.123 0.000 2.296 167 K HA 0.053 4.374 4.320 0.001 0.000 0.200 167 K C 1.197 177.839 176.600 0.069 0.000 1.048 167 K CA 0.832 57.177 56.287 0.098 0.000 0.966 167 K CB -0.070 32.481 32.500 0.084 0.000 0.754 167 K HN 0.379 nan 8.250 nan 0.000 0.466 168 E N 0.938 121.175 120.200 0.061 0.000 2.394 168 E HA 0.075 4.426 4.350 0.001 0.000 0.191 168 E C -0.171 176.454 176.600 0.041 0.000 1.044 168 E CA -0.135 56.291 56.400 0.043 0.000 0.939 168 E CB 0.153 29.872 29.700 0.033 0.000 1.089 168 E HN 0.479 nan 8.360 nan 0.000 0.456 169 N N 1.139 119.869 118.700 0.050 0.000 2.230 169 N HA 0.030 4.771 4.740 0.001 0.000 0.202 169 N C -0.304 175.224 175.510 0.030 0.000 1.119 169 N CA -0.213 52.863 53.050 0.042 0.000 0.851 169 N CB 0.439 38.959 38.487 0.055 0.000 0.990 169 N HN 0.003 nan 8.380 nan 0.000 0.497 170 N N -0.107 118.602 118.700 0.016 0.000 2.714 170 N HA -0.164 4.576 4.740 0.001 0.000 0.250 170 N C -0.951 174.525 175.510 -0.057 0.000 1.117 170 N CA 0.560 53.605 53.050 -0.009 0.000 0.719 170 N CB -2.156 36.331 38.487 -0.001 0.000 1.081 170 N HN 0.297 nan 8.380 nan 0.000 0.557 171 c N 1.082 119.632 118.600 -0.083 0.000 2.632 171 c HA 0.622 5.193 4.570 0.001 0.000 0.415 171 c C 1.313 175.112 174.090 -0.486 0.000 1.332 171 c CA -0.499 55.670 56.329 -0.265 0.000 1.874 171 c CB 0.041 42.390 42.510 -0.268 0.000 2.596 171 c HN 0.488 nan 8.230 nan 0.000 0.590 172 A N 3.446 125.932 122.820 -0.557 0.000 2.355 172 A HA 0.827 5.148 4.320 0.001 0.000 0.317 172 A C -1.327 175.919 177.584 -0.563 0.000 1.094 172 A CA -0.385 51.388 52.037 -0.441 0.000 0.764 172 A CB 0.630 19.488 19.000 -0.237 0.000 1.230 172 A HN 0.810 nan 8.150 nan 0.000 0.448 173 Y N 0.243 120.478 120.300 -0.109 0.000 2.468 173 Y HA 0.461 5.012 4.550 0.001 0.000 0.342 173 Y C -0.027 175.773 175.900 -0.168 0.000 1.021 173 Y CA -0.831 57.161 58.100 -0.179 0.000 1.079 173 Y CB 1.824 40.315 38.460 0.052 0.000 1.226 173 Y HN 0.630 nan 8.280 nan 0.000 0.460 174 D N 1.668 122.006 120.400 -0.102 0.000 2.499 174 D HA 0.133 4.774 4.640 0.001 0.000 0.225 174 D C 0.212 176.510 176.300 -0.004 0.000 1.124 174 D CA 0.004 53.977 54.000 -0.045 0.000 0.938 174 D CB 0.092 40.861 40.800 -0.050 0.000 1.014 174 D HN 0.524 nan 8.370 nan 0.000 0.517 175 N N 2.281 120.998 118.700 0.029 0.000 2.223 175 N HA -0.139 4.601 4.740 0.001 0.000 0.185 175 N C 0.900 176.399 175.510 -0.019 0.000 1.016 175 N CA 0.772 53.827 53.050 0.007 0.000 0.863 175 N CB 0.188 38.689 38.487 0.024 0.000 0.983 175 N HN 0.535 nan 8.380 nan 0.000 0.429 176 D N 0.211 120.600 120.400 -0.019 0.000 2.097 176 D HA -0.108 4.532 4.640 0.001 0.000 0.195 176 D C 1.857 178.132 176.300 -0.041 0.000 0.989 176 D CA 0.780 54.762 54.000 -0.030 0.000 0.827 176 D CB -0.350 40.432 40.800 -0.029 0.000 0.966 176 D HN 0.114 nan 8.370 nan 0.000 0.456 177 S N 0.458 116.126 115.700 -0.054 0.000 2.359 177 S HA -0.160 4.311 4.470 0.001 0.000 0.222 177 S C 2.239 176.808 174.600 -0.052 0.000 1.038 177 S CA 0.918 59.057 58.200 -0.102 0.000 1.051 177 S CB -0.438 62.657 63.200 -0.175 0.000 0.944 177 S HN 0.180 nan 8.310 nan 0.000 0.433 178 L N 0.765 122.001 121.223 0.021 0.000 2.042 178 L HA -0.152 4.189 4.340 0.001 0.000 0.210 178 L C 2.748 179.626 176.870 0.014 0.000 1.076 178 L CA 1.660 56.536 54.840 0.059 0.000 0.749 178 L CB -0.451 41.635 42.059 0.045 0.000 0.893 178 L HN 0.328 nan 8.230 nan 0.000 0.432 179 K N -0.781 119.608 120.400 -0.018 0.000 2.057 179 K HA -0.163 4.157 4.320 0.001 0.000 0.206 179 K C 2.367 178.958 176.600 -0.015 0.000 1.050 179 K CA 1.621 57.894 56.287 -0.024 0.000 0.935 179 K CB -0.216 32.260 32.500 -0.040 0.000 0.715 179 K HN 0.174 nan 8.250 nan 0.000 0.439 180 S N 1.026 116.712 115.700 -0.023 0.000 2.428 180 S HA -0.022 4.448 4.470 0.001 0.000 0.230 180 S C 1.885 176.477 174.600 -0.014 0.000 1.014 180 S CA 0.540 58.726 58.200 -0.023 0.000 0.957 180 S CB -0.137 63.041 63.200 -0.036 0.000 0.784 180 S HN 0.207 nan 8.310 nan 0.000 0.499 181 L N 1.061 122.278 121.223 -0.010 0.000 2.265 181 L HA -0.008 4.332 4.340 0.001 0.000 0.215 181 L C 2.212 179.105 176.870 0.039 0.000 1.117 181 L CA 0.651 55.499 54.840 0.014 0.000 0.782 181 L CB -0.484 41.597 42.059 0.036 0.000 0.914 181 L HN 0.373 nan 8.230 nan 0.000 0.441 182 L N -0.288 120.957 121.223 0.036 0.000 2.187 182 L HA -0.213 4.127 4.340 0.001 0.000 0.213 182 L C 2.576 179.465 176.870 0.032 0.000 1.100 182 L CA 1.864 56.729 54.840 0.042 0.000 0.765 182 L CB -0.852 41.229 42.059 0.036 0.000 0.904 182 L HN 0.468 nan 8.230 nan 0.000 0.437 183 T N -4.132 110.434 114.554 0.020 0.000 3.129 183 T HA 0.062 4.412 4.350 0.001 0.000 0.251 183 T C 0.937 175.647 174.700 0.017 0.000 1.117 183 T CA -0.066 62.043 62.100 0.015 0.000 1.034 183 T CB 0.181 69.053 68.868 0.006 0.000 0.968 183 T HN -0.020 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.303 56.287 0.027 0.000 0.838 184 K CB 0.000 32.514 32.500 0.024 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543