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 1y0a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKA R 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.761 125.005 121.223 0.035 0.000 2.360 2 L HA 0.633 4.977 4.340 0.007 0.000 0.276 2 L C 1.303 178.189 176.870 0.027 0.000 1.121 2 L CA -0.471 54.396 54.840 0.045 0.000 0.845 2 L CB 1.185 43.291 42.059 0.078 0.000 1.143 2 L HN 1.041 nan 8.230 nan 0.000 0.452 3 S N 2.901 118.614 115.700 0.021 0.000 2.645 3 S HA 0.352 4.826 4.470 0.007 0.000 0.266 3 S C -1.851 172.754 174.600 0.009 0.000 1.258 3 S CA -1.176 57.030 58.200 0.011 0.000 0.990 3 S CB 1.189 64.393 63.200 0.007 0.000 0.967 3 S HN 0.392 nan 8.310 nan 0.000 0.556 4 P HA -0.045 nan 4.420 nan 0.000 0.215 4 P C 1.558 178.857 177.300 -0.003 0.000 1.153 4 P CA 1.936 65.036 63.100 0.000 0.000 0.853 4 P CB -0.261 31.439 31.700 -0.001 0.000 0.788 5 A N -0.277 122.542 122.820 -0.002 0.000 1.933 5 A HA -0.219 4.105 4.320 0.007 0.000 0.218 5 A C 2.034 179.615 177.584 -0.005 0.000 1.175 5 A CA 1.981 54.015 52.037 -0.004 0.000 0.628 5 A CB -1.387 17.610 19.000 -0.004 0.000 0.814 5 A HN 0.088 nan 8.150 nan 0.000 0.444 6 D N 0.034 120.434 120.400 0.000 0.000 2.084 6 D HA -0.139 4.505 4.640 0.007 0.000 0.194 6 D C 1.928 178.218 176.300 -0.017 0.000 0.990 6 D CA 1.591 55.593 54.000 0.004 0.000 0.826 6 D CB -0.309 40.506 40.800 0.026 0.000 0.971 6 D HN 0.517 nan 8.370 nan 0.000 0.453 7 K N 0.081 120.472 120.400 -0.017 0.000 2.152 7 K HA -0.078 4.246 4.320 0.007 0.000 0.206 7 K C 2.188 178.755 176.600 -0.055 0.000 1.048 7 K CA 1.116 57.377 56.287 -0.043 0.000 0.933 7 K CB -0.203 32.284 32.500 -0.020 0.000 0.721 7 K HN 0.027 nan 8.250 nan 0.000 0.447 8 T N 1.387 115.923 114.554 -0.030 0.000 2.674 8 T HA -0.098 4.256 4.350 0.007 0.000 0.265 8 T C 1.592 176.280 174.700 -0.020 0.000 1.039 8 T CA 1.382 63.469 62.100 -0.022 0.000 1.150 8 T CB -0.275 68.586 68.868 -0.011 0.000 0.864 8 T HN 0.200 nan 8.240 nan 0.000 0.427 9 N N 0.963 119.652 118.700 -0.018 0.000 2.061 9 N HA -0.087 4.657 4.740 0.007 0.000 0.193 9 N C 1.951 177.454 175.510 -0.010 0.000 1.030 9 N CA 0.850 53.896 53.050 -0.007 0.000 0.856 9 N CB -0.856 37.629 38.487 -0.003 0.000 1.023 9 N HN 0.193 nan 8.380 nan 0.000 0.424 10 V N 1.529 121.402 119.914 -0.068 0.000 2.307 10 V HA -0.182 3.942 4.120 0.007 0.000 0.245 10 V C 2.221 178.259 176.094 -0.094 0.000 1.045 10 V CA 1.459 63.664 62.300 -0.160 0.000 1.024 10 V CB -0.348 31.207 31.823 -0.447 0.000 0.651 10 V HN 0.309 nan 8.190 nan 0.000 0.449 11 K N 0.026 120.376 120.400 -0.083 0.000 2.097 11 K HA -0.138 4.186 4.320 0.007 0.000 0.206 11 K C 2.294 178.922 176.600 0.046 0.000 1.049 11 K CA 1.432 57.711 56.287 -0.014 0.000 0.933 11 K CB -0.379 32.104 32.500 -0.029 0.000 0.717 11 K HN 0.486 nan 8.250 nan 0.000 0.442 12 A N 1.644 124.483 122.820 0.033 0.000 1.845 12 A HA -0.136 4.188 4.320 0.007 0.000 0.215 12 A C 2.415 180.043 177.584 0.073 0.000 1.195 12 A CA 1.948 54.011 52.037 0.043 0.000 0.616 12 A CB -0.933 18.085 19.000 0.030 0.000 0.832 12 A HN 0.325 nan 8.150 nan 0.000 0.443 13 A N -1.672 121.207 122.820 0.098 0.000 1.892 13 A HA -0.240 4.084 4.320 0.007 0.000 0.218 13 A C 2.178 179.861 177.584 0.164 0.000 1.188 13 A CA 1.543 53.665 52.037 0.142 0.000 0.631 13 A CB -1.032 18.081 19.000 0.188 0.000 0.822 13 A HN 0.829 nan 8.150 nan 0.000 0.447 14 W N 0.629 121.931 121.300 0.003 0.000 2.402 14 W HA -0.116 4.548 4.660 0.008 0.000 0.286 14 W C 2.159 178.684 176.519 0.011 0.000 1.221 14 W CA 1.291 58.641 57.345 0.008 0.000 1.257 14 W CB -0.398 29.037 29.460 -0.041 0.000 1.120 14 W HN 0.426 nan 8.180 nan 0.000 0.551 15 G N 0.924 109.783 108.800 0.098 0.000 2.446 15 G HA2 -0.298 3.666 3.960 0.007 0.000 0.217 15 G HA3 -0.298 3.666 3.960 0.007 0.000 0.217 15 G C 1.619 176.494 174.900 -0.040 0.000 1.168 15 G CA 0.852 45.968 45.100 0.027 0.000 0.771 15 G HN 0.054 nan 8.290 nan 0.000 0.551 16 K N 0.246 120.627 120.400 -0.031 0.000 2.148 16 K HA 0.037 4.361 4.320 0.007 0.000 0.204 16 K C 2.651 179.205 176.600 -0.077 0.000 1.050 16 K CA 0.509 56.780 56.287 -0.027 0.000 0.942 16 K CB -0.596 31.914 32.500 0.017 0.000 0.724 16 K HN 0.290 nan 8.250 nan 0.000 0.446 17 V N 0.730 120.510 119.914 -0.223 0.000 2.255 17 V HA -0.245 3.879 4.120 0.007 0.000 0.247 17 V C 1.899 177.777 176.094 -0.361 0.000 1.051 17 V CA 1.934 63.995 62.300 -0.398 0.000 1.018 17 V CB -1.255 29.999 31.823 -0.948 0.000 0.641 17 V HN 0.601 nan 8.190 nan 0.000 0.445 18 G N 0.137 108.725 108.800 -0.353 0.000 2.672 18 G HA2 -0.381 3.583 3.960 0.007 0.000 0.324 18 G HA3 -0.381 3.583 3.960 0.007 0.000 0.324 18 G C 1.187 175.892 174.900 -0.326 0.000 1.286 18 G CA 1.012 45.959 45.100 -0.256 0.000 1.004 18 G HN 1.252 nan 8.290 nan 0.000 0.548 19 A N -1.052 121.547 122.820 -0.368 0.000 2.186 19 A HA 0.005 4.329 4.320 0.007 0.000 0.219 19 A C 1.785 179.002 177.584 -0.611 0.000 1.159 19 A CA 2.190 53.955 52.037 -0.453 0.000 0.680 19 A CB -0.576 18.142 19.000 -0.469 0.000 0.787 19 A HN 0.744 nan 8.150 nan 0.000 0.467 20 H N -1.233 117.563 119.070 -0.457 0.000 2.539 20 H HA 0.292 4.852 4.556 0.007 0.000 0.269 20 H C 2.310 177.087 175.328 -0.917 0.000 0.980 20 H CA 0.601 56.220 56.048 -0.715 0.000 1.152 20 H CB -0.196 28.928 29.762 -1.063 0.000 1.407 20 H HN 0.546 nan 8.280 nan 0.000 0.564 21 A N 1.348 123.808 122.820 -0.599 0.000 1.903 21 A HA -0.206 4.118 4.320 0.007 0.000 0.219 21 A C 2.773 180.255 177.584 -0.171 0.000 1.191 21 A CA 1.927 53.710 52.037 -0.424 0.000 0.638 21 A CB -1.239 17.634 19.000 -0.211 0.000 0.823 21 A HN 0.468 nan 8.150 nan 0.000 0.451 22 G N -0.538 108.183 108.800 -0.132 0.000 2.446 22 G HA2 -0.224 3.740 3.960 0.007 0.000 0.217 22 G HA3 -0.224 3.740 3.960 0.007 0.000 0.217 22 G C 1.404 176.289 174.900 -0.025 0.000 1.168 22 G CA 1.023 46.095 45.100 -0.046 0.000 0.771 22 G HN 0.713 nan 8.290 nan 0.000 0.551 23 E N -0.319 119.839 120.200 -0.070 0.000 2.077 23 E HA -0.131 4.223 4.350 0.007 0.000 0.193 23 E C 2.274 178.959 176.600 0.140 0.000 0.989 23 E CA 0.962 57.373 56.400 0.018 0.000 0.800 23 E CB -0.229 29.486 29.700 0.024 0.000 0.746 23 E HN 0.506 nan 8.360 nan 0.000 0.452 24 Y N 0.824 121.056 120.300 -0.113 0.000 2.220 24 Y HA -0.008 4.546 4.550 0.007 0.000 0.291 24 Y C 2.607 178.491 175.900 -0.027 0.000 1.129 24 Y CA 0.780 58.802 58.100 -0.130 0.000 1.161 24 Y CB -1.356 36.992 38.460 -0.188 0.000 0.997 24 Y HN 0.060 nan 8.280 nan 0.000 0.522 25 G N 0.175 109.074 108.800 0.164 0.000 2.514 25 G HA2 -0.280 3.683 3.960 0.007 0.000 0.217 25 G HA3 -0.280 3.683 3.960 0.007 0.000 0.217 25 G C 2.025 176.967 174.900 0.070 0.000 1.198 25 G CA 1.833 47.002 45.100 0.115 0.000 0.780 25 G HN 0.455 nan 8.290 nan 0.000 0.565 26 A N 0.668 123.528 122.820 0.068 0.000 1.892 26 A HA -0.154 4.170 4.320 0.007 0.000 0.218 26 A C 2.224 179.843 177.584 0.057 0.000 1.188 26 A CA 2.277 54.351 52.037 0.062 0.000 0.631 26 A CB -0.635 18.397 19.000 0.053 0.000 0.822 26 A HN 0.537 nan 8.150 nan 0.000 0.447 27 E N -0.321 119.923 120.200 0.072 0.000 2.110 27 E HA -0.092 4.262 4.350 0.007 0.000 0.193 27 E C 2.091 178.701 176.600 0.017 0.000 0.988 27 E CA 0.944 57.382 56.400 0.064 0.000 0.804 27 E CB -0.255 29.494 29.700 0.083 0.000 0.745 27 E HN 0.546 nan 8.360 nan 0.000 0.458 28 A N 0.985 123.808 122.820 0.006 0.000 1.933 28 A HA -0.133 4.191 4.320 0.007 0.000 0.218 28 A C 2.166 179.685 177.584 -0.109 0.000 1.175 28 A CA 1.025 53.043 52.037 -0.032 0.000 0.628 28 A CB -0.544 18.460 19.000 0.007 0.000 0.814 28 A HN 0.300 nan 8.150 nan 0.000 0.444 29 L N -0.933 120.206 121.223 -0.141 0.000 2.056 29 L HA -0.178 4.165 4.340 0.007 0.000 0.207 29 L C 2.665 179.271 176.870 -0.439 0.000 1.078 29 L CA 1.745 56.352 54.840 -0.389 0.000 0.749 29 L CB -0.486 41.425 42.059 -0.246 0.000 0.901 29 L HN 0.577 nan 8.230 nan 0.000 0.433 30 E N 0.518 120.660 120.200 -0.097 0.000 2.085 30 E HA -0.254 4.100 4.350 0.007 0.000 0.194 30 E C 2.344 178.946 176.600 0.002 0.000 0.994 30 E CA 1.274 57.707 56.400 0.055 0.000 0.801 30 E CB 0.098 29.877 29.700 0.131 0.000 0.743 30 E HN 0.378 nan 8.360 nan 0.000 0.453 31 R N -0.122 120.348 120.500 -0.049 0.000 2.092 31 R HA -0.088 4.256 4.340 0.007 0.000 0.231 31 R C 2.515 178.765 176.300 -0.082 0.000 1.119 31 R CA 1.507 57.571 56.100 -0.060 0.000 0.970 31 R CB -0.274 29.987 30.300 -0.066 0.000 0.864 31 R HN 0.330 nan 8.270 nan 0.000 0.440 32 M N 0.015 119.539 119.600 -0.126 0.000 2.099 32 M HA -0.144 4.339 4.480 0.007 0.000 0.262 32 M C 1.308 177.601 176.300 -0.013 0.000 1.067 32 M CA 1.749 57.014 55.300 -0.058 0.000 1.124 32 M CB 0.006 32.488 32.600 -0.197 0.000 1.353 32 M HN 0.018 nan 8.290 nan 0.000 0.410 33 F N 0.551 120.528 119.950 0.045 0.000 2.171 33 F HA -0.176 4.354 4.527 0.006 0.000 0.300 33 F C 2.143 177.952 175.800 0.014 0.000 1.090 33 F CA 1.158 59.177 58.000 0.030 0.000 1.293 33 F CB -1.051 37.944 39.000 -0.009 0.000 1.013 33 F HN 0.154 nan 8.300 nan 0.000 0.486 34 L N -1.369 119.937 121.223 0.138 0.000 2.068 34 L HA -0.149 4.195 4.340 0.007 0.000 0.204 34 L C 2.403 179.232 176.870 -0.068 0.000 1.076 34 L CA 1.238 56.101 54.840 0.038 0.000 0.753 34 L CB -0.616 41.452 42.059 0.014 0.000 0.910 34 L HN 0.049 nan 8.230 nan 0.000 0.439 35 S N -0.949 114.623 115.700 -0.214 0.000 2.395 35 S HA 0.039 4.513 4.470 0.007 0.000 0.225 35 S C 0.486 174.695 174.600 -0.653 0.000 1.027 35 S CA 0.727 58.598 58.200 -0.548 0.000 0.965 35 S CB 0.045 62.675 63.200 -0.951 0.000 0.812 35 S HN 0.211 nan 8.310 nan 0.000 0.482 36 F N 1.546 121.544 119.950 0.080 0.000 2.550 36 F HA 0.349 4.880 4.527 0.007 0.000 0.348 36 F C -1.977 173.899 175.800 0.127 0.000 1.219 36 F CA -2.141 55.912 58.000 0.088 0.000 1.203 36 F CB 1.313 40.359 39.000 0.076 0.000 1.436 36 F HN -0.006 nan 8.300 nan 0.000 0.541 37 P HA -0.202 nan 4.420 nan 0.000 0.221 37 P C 1.691 179.109 177.300 0.197 0.000 1.145 37 P CA 1.615 64.829 63.100 0.189 0.000 0.795 37 P CB -0.219 31.549 31.700 0.113 0.000 0.775 38 T N -2.642 112.034 114.554 0.203 0.000 2.881 38 T HA -0.148 4.206 4.350 0.007 0.000 0.270 38 T C 1.766 176.605 174.700 0.233 0.000 1.068 38 T CA 2.046 64.248 62.100 0.170 0.000 1.131 38 T CB -1.834 67.120 68.868 0.144 0.000 0.871 38 T HN 0.271 nan 8.240 nan 0.000 0.479 39 T N 0.096 114.850 114.554 0.334 0.000 2.962 39 T HA 0.018 4.372 4.350 0.007 0.000 0.270 39 T C 1.773 176.827 174.700 0.590 0.000 1.088 39 T CA 0.733 63.114 62.100 0.469 0.000 1.127 39 T CB -0.515 68.589 68.868 0.393 0.000 0.883 39 T HN 0.487 nan 8.240 nan 0.000 0.493 40 K N 1.328 121.972 120.400 0.406 0.000 2.362 40 K HA -0.046 4.278 4.320 0.007 0.000 0.200 40 K C 2.594 179.276 176.600 0.136 0.000 1.046 40 K CA 1.441 57.846 56.287 0.198 0.000 0.952 40 K CB -0.462 32.039 32.500 0.001 0.000 0.753 40 K HN 0.697 nan 8.250 nan 0.000 0.466 41 T N -1.626 112.969 114.554 0.068 0.000 2.929 41 T HA -0.175 4.179 4.350 0.007 0.000 0.271 41 T C 1.448 175.975 174.700 -0.288 0.000 1.085 41 T CA 0.986 62.992 62.100 -0.156 0.000 1.125 41 T CB -0.309 68.397 68.868 -0.270 0.000 0.874 41 T HN 0.214 nan 8.240 nan 0.000 0.494 42 Y N -0.108 120.193 120.300 0.002 0.000 2.466 42 Y HA 0.442 4.996 4.550 0.007 0.000 0.272 42 Y C 0.376 175.948 175.900 -0.547 0.000 1.169 42 Y CA -0.961 56.979 58.100 -0.267 0.000 1.285 42 Y CB 0.186 38.413 38.460 -0.388 0.000 1.078 42 Y HN 0.242 nan 8.280 nan 0.000 0.523 43 F N 0.038 119.937 119.950 -0.086 0.000 2.688 43 F HA 0.340 4.871 4.527 0.006 0.000 0.376 43 F C -1.784 173.880 175.800 -0.227 0.000 1.428 43 F CA -2.191 55.588 58.000 -0.367 0.000 1.156 43 F CB 0.521 39.086 39.000 -0.726 0.000 1.141 43 F HN -0.128 nan 8.300 nan 0.000 0.521 44 P HA -0.195 nan 4.420 nan 0.000 0.220 44 P C 1.134 178.525 177.300 0.152 0.000 1.148 44 P CA 1.654 64.808 63.100 0.090 0.000 0.803 44 P CB -0.130 31.605 31.700 0.059 0.000 0.782 45 H N -2.654 116.465 119.070 0.081 0.000 2.539 45 H HA 0.259 4.819 4.556 0.006 0.000 0.267 45 H C 0.336 175.855 175.328 0.318 0.000 0.982 45 H CA -0.588 55.553 56.048 0.155 0.000 1.146 45 H CB -1.119 28.732 29.762 0.148 0.000 1.382 45 H HN 0.144 nan 8.280 nan 0.000 0.577 46 F N 1.157 120.927 119.950 -0.299 0.000 2.483 46 F HA 0.224 4.754 4.527 0.005 0.000 0.329 46 F C 0.264 175.973 175.800 -0.151 0.000 1.064 46 F CA -1.432 56.414 58.000 -0.257 0.000 0.986 46 F CB 1.699 40.529 39.000 -0.282 0.000 1.218 46 F HN -0.018 nan 8.300 nan 0.000 0.484 47 D N 2.424 122.836 120.400 0.020 0.000 2.313 47 D HA 0.220 4.864 4.640 0.007 0.000 0.239 47 D C 0.051 176.339 176.300 -0.019 0.000 1.142 47 D CA 0.030 54.019 54.000 -0.019 0.000 0.847 47 D CB 0.938 41.712 40.800 -0.045 0.000 1.082 47 D HN 0.427 nan 8.370 nan 0.000 0.480 48 L N 2.578 123.772 121.223 -0.048 0.000 2.628 48 L HA 0.108 4.452 4.340 0.007 0.000 0.229 48 L C 0.936 177.798 176.870 -0.014 0.000 1.137 48 L CA -0.274 54.506 54.840 -0.099 0.000 0.909 48 L CB -0.282 41.607 42.059 -0.282 0.000 1.137 48 L HN 0.340 nan 8.230 nan 0.000 0.470 49 S N -1.616 114.084 115.700 0.000 0.000 2.573 49 S HA -0.021 4.453 4.470 0.007 0.000 0.277 49 S C 0.096 174.728 174.600 0.053 0.000 1.346 49 S CA -0.446 57.775 58.200 0.035 0.000 1.034 49 S CB 0.444 63.656 63.200 0.021 0.000 0.879 49 S HN 0.318 nan 8.310 nan 0.000 0.528 50 H N 1.274 120.360 119.070 0.026 0.000 3.070 50 H HA 0.356 4.916 4.556 0.007 0.000 0.313 50 H C 1.602 176.946 175.328 0.026 0.000 0.997 50 H CA 1.491 57.559 56.048 0.033 0.000 1.438 50 H CB -0.406 29.371 29.762 0.025 0.000 1.455 50 H HN 1.252 nan 8.280 nan 0.000 0.575 51 G N 3.661 112.019 108.800 -0.736 0.000 2.179 51 G HA2 -0.319 3.645 3.960 0.007 0.000 0.257 51 G HA3 -0.319 3.645 3.960 0.007 0.000 0.257 51 G C 0.348 175.128 174.900 -0.200 0.000 1.010 51 G CA 0.548 45.345 45.100 -0.505 0.000 0.736 51 G HN 1.085 nan 8.290 nan 0.000 0.513 52 S N -0.500 115.121 115.700 -0.133 0.000 2.549 52 S HA 0.604 5.078 4.470 0.007 0.000 0.286 52 S C 1.788 176.332 174.600 -0.092 0.000 1.314 52 S CA 0.561 58.708 58.200 -0.088 0.000 1.062 52 S CB 1.640 64.801 63.200 -0.065 0.000 0.865 52 S HN 1.747 nan 8.310 nan 0.000 0.498 53 A N 3.170 125.932 122.820 -0.097 0.000 2.019 53 A HA -0.092 4.232 4.320 0.007 0.000 0.219 53 A C 2.305 179.809 177.584 -0.134 0.000 1.164 53 A CA 1.508 53.489 52.037 -0.093 0.000 0.644 53 A CB -0.772 18.179 19.000 -0.081 0.000 0.805 53 A HN 0.953 nan 8.150 nan 0.000 0.449 54 Q N -0.676 118.986 119.800 -0.230 0.000 2.079 54 Q HA -0.091 4.252 4.340 0.007 0.000 0.200 54 Q C 2.124 177.945 176.000 -0.298 0.000 0.974 54 Q CA 1.573 57.087 55.803 -0.482 0.000 0.840 54 Q CB -0.194 27.980 28.738 -0.939 0.000 0.898 54 Q HN 0.515 nan 8.270 nan 0.000 0.430 55 V N 1.022 120.891 119.914 -0.074 0.000 2.358 55 V HA -0.248 3.876 4.120 0.007 0.000 0.246 55 V C 2.072 178.244 176.094 0.130 0.000 1.047 55 V CA 1.625 64.026 62.300 0.169 0.000 1.035 55 V CB -0.404 31.528 31.823 0.181 0.000 0.658 55 V HN 0.273 nan 8.190 nan 0.000 0.452 56 K N 0.248 120.667 120.400 0.033 0.000 2.009 56 K HA -0.163 4.161 4.320 0.007 0.000 0.210 56 K C 2.261 178.889 176.600 0.047 0.000 1.049 56 K CA 1.688 57.989 56.287 0.024 0.000 0.929 56 K CB -0.764 31.727 32.500 -0.015 0.000 0.714 56 K HN 0.549 nan 8.250 nan 0.000 0.440 57 G N -0.009 108.811 108.800 0.035 0.000 2.440 57 G HA2 -0.307 3.657 3.960 0.007 0.000 0.218 57 G HA3 -0.307 3.657 3.960 0.007 0.000 0.218 57 G C 1.317 176.302 174.900 0.143 0.000 1.154 57 G CA 1.380 46.514 45.100 0.058 0.000 0.767 57 G HN 0.394 nan 8.290 nan 0.000 0.552 58 H N 0.614 119.760 119.070 0.126 0.000 2.428 58 H HA 0.079 4.638 4.556 0.005 0.000 0.296 58 H C 2.633 178.070 175.328 0.181 0.000 1.062 58 H CA 1.599 57.792 56.048 0.242 0.000 1.350 58 H CB -0.472 29.583 29.762 0.489 0.000 1.403 58 H HN 0.214 nan 8.280 nan 0.000 0.533 59 G N 0.509 109.359 108.800 0.083 0.000 2.440 59 G HA2 -0.358 3.606 3.960 0.007 0.000 0.218 59 G HA3 -0.358 3.606 3.960 0.007 0.000 0.218 59 G C 1.727 176.634 174.900 0.011 0.000 1.154 59 G CA 0.942 46.054 45.100 0.020 0.000 0.767 59 G HN 0.487 nan 8.290 nan 0.000 0.552 60 K N 0.610 121.027 120.400 0.029 0.000 2.032 60 K HA -0.093 4.231 4.320 0.007 0.000 0.209 60 K C 2.448 179.071 176.600 0.038 0.000 1.048 60 K CA 1.619 57.925 56.287 0.032 0.000 0.927 60 K CB -0.217 32.301 32.500 0.031 0.000 0.712 60 K HN 0.238 nan 8.250 nan 0.000 0.441 61 K N 0.100 120.516 120.400 0.028 0.000 2.032 61 K HA -0.129 4.195 4.320 0.007 0.000 0.209 61 K C 2.020 178.623 176.600 0.005 0.000 1.048 61 K CA 1.724 58.032 56.287 0.035 0.000 0.927 61 K CB -0.136 32.412 32.500 0.080 0.000 0.712 61 K HN -0.003 nan 8.250 nan 0.000 0.441 62 V N 1.137 121.003 119.914 -0.080 0.000 2.307 62 V HA -0.248 3.876 4.120 0.007 0.000 0.245 62 V C 2.315 178.442 176.094 0.055 0.000 1.045 62 V CA 1.987 64.259 62.300 -0.047 0.000 1.024 62 V CB -0.718 31.031 31.823 -0.124 0.000 0.651 62 V HN 0.381 nan 8.190 nan 0.000 0.449 63 A N 0.321 123.205 122.820 0.107 0.000 1.865 63 A HA -0.285 4.039 4.320 0.007 0.000 0.217 63 A C 1.966 179.695 177.584 0.243 0.000 1.191 63 A CA 2.235 54.424 52.037 0.252 0.000 0.623 63 A CB -0.818 18.317 19.000 0.224 0.000 0.826 63 A HN 0.538 nan 8.150 nan 0.000 0.444 64 D N 0.064 120.555 120.400 0.153 0.000 2.149 64 D HA -0.081 4.563 4.640 0.007 0.000 0.198 64 D C 2.109 178.471 176.300 0.102 0.000 0.990 64 D CA 1.581 55.660 54.000 0.131 0.000 0.839 64 D CB -0.425 40.429 40.800 0.090 0.000 0.948 64 D HN 0.465 nan 8.370 nan 0.000 0.460 65 A N 0.303 123.165 122.820 0.070 0.000 1.929 65 A HA -0.048 4.276 4.320 0.007 0.000 0.216 65 A C 2.322 179.905 177.584 -0.001 0.000 1.176 65 A CA 0.618 52.675 52.037 0.034 0.000 0.628 65 A CB -0.588 18.429 19.000 0.028 0.000 0.816 65 A HN 0.193 nan 8.150 nan 0.000 0.444 66 L N -0.707 120.501 121.223 -0.026 0.000 2.093 66 L HA -0.146 4.198 4.340 0.007 0.000 0.208 66 L C 2.766 179.484 176.870 -0.253 0.000 1.085 66 L CA 1.709 56.443 54.840 -0.176 0.000 0.755 66 L CB -0.902 40.977 42.059 -0.300 0.000 0.904 66 L HN 0.349 nan 8.230 nan 0.000 0.435 67 T N -0.517 113.996 114.554 -0.068 0.000 2.684 67 T HA -0.223 4.130 4.350 0.007 0.000 0.267 67 T C 1.673 176.417 174.700 0.073 0.000 1.036 67 T CA 1.948 64.095 62.100 0.079 0.000 1.148 67 T CB -0.354 68.710 68.868 0.327 0.000 0.863 67 T HN 0.290 nan 8.240 nan 0.000 0.436 68 N N 1.269 120.028 118.700 0.099 0.000 2.166 68 N HA -0.042 4.702 4.740 0.007 0.000 0.186 68 N C 1.801 177.439 175.510 0.213 0.000 1.019 68 N CA 1.365 54.509 53.050 0.158 0.000 0.856 68 N CB -0.369 38.167 38.487 0.081 0.000 0.993 68 N HN 0.372 nan 8.380 nan 0.000 0.426 69 A N -0.377 122.509 122.820 0.111 0.000 1.968 69 A HA 0.009 4.333 4.320 0.007 0.000 0.217 69 A C 2.335 180.052 177.584 0.222 0.000 1.169 69 A CA 1.166 53.296 52.037 0.155 0.000 0.638 69 A CB -0.590 18.456 19.000 0.077 0.000 0.812 69 A HN 0.177 nan 8.150 nan 0.000 0.446 70 V N -0.131 119.836 119.914 0.088 0.000 2.307 70 V HA -0.216 3.908 4.120 0.007 0.000 0.245 70 V C 3.045 179.123 176.094 -0.027 0.000 1.045 70 V CA 1.820 64.063 62.300 -0.094 0.000 1.024 70 V CB -1.156 30.492 31.823 -0.292 0.000 0.651 70 V HN 0.584 nan 8.190 nan 0.000 0.449 71 A N -0.454 122.375 122.820 0.015 0.000 1.978 71 A HA -0.210 4.114 4.320 0.007 0.000 0.220 71 A C 1.533 178.947 177.584 -0.283 0.000 1.170 71 A CA 1.870 53.849 52.037 -0.097 0.000 0.636 71 A CB -0.572 18.391 19.000 -0.062 0.000 0.810 71 A HN 0.766 nan 8.150 nan 0.000 0.448 72 H N -2.037 117.046 119.070 0.022 0.000 2.481 72 H HA 0.345 4.907 4.556 0.010 0.000 0.273 72 H C 1.037 176.387 175.328 0.038 0.000 1.145 72 H CA -0.041 56.022 56.048 0.024 0.000 0.964 72 H CB 0.114 29.888 29.762 0.020 0.000 1.722 72 H HN 0.108 nan 8.280 nan 0.000 0.573 73 V N 0.269 120.248 119.914 0.107 0.000 2.546 73 V HA -0.267 3.857 4.120 0.007 0.000 0.254 73 V C 1.342 177.491 176.094 0.092 0.000 1.076 73 V CA 2.210 64.581 62.300 0.119 0.000 1.087 73 V CB 0.043 31.893 31.823 0.045 0.000 0.674 73 V HN 0.584 nan 8.190 nan 0.000 0.470 74 D N -0.801 119.637 120.400 0.064 0.000 2.249 74 D HA -0.038 4.606 4.640 0.007 0.000 0.205 74 D C 0.963 177.296 176.300 0.055 0.000 0.962 74 D CA 1.153 55.181 54.000 0.047 0.000 0.860 74 D CB 0.136 40.952 40.800 0.026 0.000 0.955 74 D HN 0.529 nan 8.370 nan 0.000 0.505 75 D N -0.469 119.982 120.400 0.085 0.000 2.895 75 D HA 0.159 4.803 4.640 0.007 0.000 0.350 75 D C 1.477 177.816 176.300 0.065 0.000 1.389 75 D CA -0.130 53.916 54.000 0.076 0.000 0.812 75 D CB 0.054 40.920 40.800 0.109 0.000 1.164 75 D HN -0.147 nan 8.370 nan 0.000 0.455 76 M N 0.261 119.893 119.600 0.052 0.000 2.073 76 M HA -0.100 4.384 4.480 0.007 0.000 0.258 76 M C -0.796 175.486 176.300 -0.030 0.000 1.070 76 M CA 1.998 57.307 55.300 0.015 0.000 1.103 76 M CB -0.989 31.612 32.600 0.001 0.000 1.321 76 M HN 0.102 nan 8.290 nan 0.000 0.405 77 P HA -0.143 nan 4.420 nan 0.000 0.216 77 P C 0.495 177.770 177.300 -0.040 0.000 1.154 77 P CA 1.591 64.665 63.100 -0.044 0.000 0.865 77 P CB -0.225 31.455 31.700 -0.033 0.000 0.789 78 N N -1.053 117.630 118.700 -0.028 0.000 2.173 78 N HA -0.011 4.733 4.740 0.007 0.000 0.184 78 N C 1.787 177.256 175.510 -0.068 0.000 1.025 78 N CA 1.073 54.104 53.050 -0.032 0.000 0.852 78 N CB -0.732 37.749 38.487 -0.010 0.000 0.998 78 N HN -0.036 nan 8.380 nan 0.000 0.427 79 A N 0.279 123.038 122.820 -0.102 0.000 1.978 79 A HA -0.034 4.290 4.320 0.007 0.000 0.220 79 A C 1.386 178.877 177.584 -0.156 0.000 1.170 79 A CA 1.138 53.038 52.037 -0.230 0.000 0.636 79 A CB -0.406 18.374 19.000 -0.367 0.000 0.810 79 A HN 0.263 nan 8.150 nan 0.000 0.448 80 L N 0.063 121.228 121.223 -0.098 0.000 2.965 80 L HA 0.098 4.442 4.340 0.007 0.000 0.254 80 L C 2.097 178.935 176.870 -0.053 0.000 1.220 80 L CA 0.481 55.276 54.840 -0.075 0.000 1.023 80 L CB 0.145 42.152 42.059 -0.087 0.000 1.355 80 L HN 0.448 nan 8.230 nan 0.000 0.545 81 S N 1.101 116.774 115.700 -0.045 0.000 2.365 81 S HA -0.294 4.180 4.470 0.007 0.000 0.225 81 S C 2.214 176.812 174.600 -0.003 0.000 1.039 81 S CA 1.387 59.572 58.200 -0.025 0.000 1.033 81 S CB -0.245 62.945 63.200 -0.017 0.000 0.887 81 S HN 0.411 nan 8.310 nan 0.000 0.447 82 A N 1.547 124.369 122.820 0.005 0.000 1.908 82 A HA 0.047 4.371 4.320 0.007 0.000 0.218 82 A C 2.338 179.954 177.584 0.053 0.000 1.181 82 A CA 1.705 53.759 52.037 0.028 0.000 0.627 82 A CB -0.974 18.041 19.000 0.024 0.000 0.818 82 A HN 0.525 nan 8.150 nan 0.000 0.445 83 L N 0.019 121.275 121.223 0.056 0.000 2.093 83 L HA -0.128 4.216 4.340 0.007 0.000 0.208 83 L C 2.815 179.770 176.870 0.142 0.000 1.085 83 L CA 1.967 56.884 54.840 0.127 0.000 0.755 83 L CB -0.262 41.849 42.059 0.086 0.000 0.904 83 L HN 0.373 nan 8.230 nan 0.000 0.435 84 S N -0.754 114.957 115.700 0.019 0.000 2.382 84 S HA -0.187 4.287 4.470 0.007 0.000 0.228 84 S C 1.560 176.136 174.600 -0.040 0.000 1.027 84 S CA 1.302 59.479 58.200 -0.039 0.000 0.991 84 S CB -0.398 62.752 63.200 -0.083 0.000 0.823 84 S HN 0.449 nan 8.310 nan 0.000 0.469 85 D N 1.421 121.816 120.400 -0.008 0.000 2.084 85 D HA -0.036 4.608 4.640 0.007 0.000 0.196 85 D C 1.986 178.284 176.300 -0.003 0.000 0.985 85 D CA 0.659 54.657 54.000 -0.003 0.000 0.826 85 D CB -0.595 40.267 40.800 0.104 0.000 0.978 85 D HN 0.236 nan 8.370 nan 0.000 0.456 86 L N 0.658 121.913 121.223 0.053 0.000 1.990 86 L HA -0.246 4.098 4.340 0.007 0.000 0.213 86 L C 2.105 178.946 176.870 -0.049 0.000 1.072 86 L CA 2.028 56.879 54.840 0.018 0.000 0.755 86 L CB -0.664 41.410 42.059 0.025 0.000 0.889 86 L HN 0.082 nan 8.230 nan 0.000 0.432 87 H N -0.676 118.384 119.070 -0.017 0.000 2.389 87 H HA 0.037 4.596 4.556 0.004 0.000 0.299 87 H C 2.137 177.428 175.328 -0.062 0.000 1.081 87 H CA 1.469 57.519 56.048 0.003 0.000 1.345 87 H CB -0.418 29.397 29.762 0.087 0.000 1.393 87 H HN 0.543 nan 8.280 nan 0.000 0.520 88 A N 0.339 123.110 122.820 -0.082 0.000 1.872 88 A HA -0.143 4.181 4.320 0.007 0.000 0.214 88 A C 1.495 178.918 177.584 -0.269 0.000 1.187 88 A CA 1.617 53.487 52.037 -0.277 0.000 0.614 88 A CB -0.205 18.455 19.000 -0.567 0.000 0.826 88 A HN 0.476 nan 8.150 nan 0.000 0.442 89 H N -1.722 117.362 119.070 0.023 0.000 2.654 89 H HA 0.184 4.741 4.556 0.003 0.000 0.264 89 H C 1.723 177.049 175.328 -0.004 0.000 0.954 89 H CA 1.156 57.209 56.048 0.008 0.000 1.199 89 H CB 0.359 30.123 29.762 0.004 0.000 1.446 89 H HN 0.616 nan 8.280 nan 0.000 0.516 90 K N 0.998 121.435 120.400 0.061 0.000 2.274 90 K HA 0.116 4.440 4.320 0.007 0.000 0.219 90 K C 1.880 178.460 176.600 -0.033 0.000 1.058 90 K CA 0.044 56.337 56.287 0.010 0.000 0.920 90 K CB 0.242 32.736 32.500 -0.011 0.000 1.124 90 K HN -0.023 nan 8.250 nan 0.000 0.464 91 L N 1.038 122.208 121.223 -0.088 0.000 2.017 91 L HA -0.004 4.340 4.340 0.007 0.000 0.208 91 L C 0.646 177.501 176.870 -0.026 0.000 1.073 91 L CA 1.000 55.768 54.840 -0.119 0.000 0.745 91 L CB -0.422 41.465 42.059 -0.287 0.000 0.894 91 L HN 0.337 nan 8.230 nan 0.000 0.432 92 R N -0.268 120.236 120.500 0.007 0.000 3.264 92 R HA -0.134 4.210 4.340 0.007 0.000 0.251 92 R C -0.674 175.687 176.300 0.101 0.000 0.971 92 R CA -0.196 55.940 56.100 0.060 0.000 0.658 92 R CB -1.979 28.359 30.300 0.063 0.000 1.095 92 R HN 0.115 nan 8.270 nan 0.000 0.443 93 V N 0.791 120.719 119.914 0.023 0.000 2.715 93 V HA 0.020 4.144 4.120 0.007 0.000 0.299 93 V C 1.163 177.282 176.094 0.042 0.000 1.054 93 V CA -0.173 62.000 62.300 -0.211 0.000 1.077 93 V CB 1.275 32.829 31.823 -0.449 0.000 0.972 93 V HN 0.204 nan 8.190 nan 0.000 0.484 94 D N 5.466 125.918 120.400 0.088 0.000 2.390 94 D HA 0.101 4.745 4.640 0.007 0.000 0.249 94 D C -1.650 174.746 176.300 0.159 0.000 1.144 94 D CA -1.427 52.660 54.000 0.145 0.000 0.880 94 D CB 2.012 42.918 40.800 0.176 0.000 1.182 94 D HN 0.247 nan 8.370 nan 0.000 0.451 95 P HA -0.156 nan 4.420 nan 0.000 0.218 95 P C 1.475 178.900 177.300 0.208 0.000 1.146 95 P CA 0.551 63.794 63.100 0.237 0.000 0.813 95 P CB 0.315 32.055 31.700 0.067 0.000 0.778 96 V N -0.530 119.449 119.914 0.108 0.000 2.594 96 V HA -0.249 3.875 4.120 0.007 0.000 0.253 96 V C 1.662 177.766 176.094 0.016 0.000 1.069 96 V CA 2.008 64.338 62.300 0.049 0.000 1.082 96 V CB -1.485 30.354 31.823 0.026 0.000 0.680 96 V HN 0.196 nan 8.190 nan 0.000 0.469 97 N N -0.152 118.547 118.700 -0.001 0.000 2.381 97 N HA -0.061 4.683 4.740 0.007 0.000 0.182 97 N C 1.522 176.925 175.510 -0.179 0.000 1.025 97 N CA 0.971 53.946 53.050 -0.125 0.000 0.888 97 N CB -0.295 38.055 38.487 -0.229 0.000 0.965 97 N HN 0.457 nan 8.380 nan 0.000 0.438 98 F N 1.374 121.276 119.950 -0.081 0.000 2.186 98 F HA -0.034 4.497 4.527 0.006 0.000 0.299 98 F C 2.005 177.762 175.800 -0.072 0.000 1.090 98 F CA 0.921 58.871 58.000 -0.083 0.000 1.307 98 F CB -0.061 38.876 39.000 -0.104 0.000 1.019 98 F HN -0.042 nan 8.300 nan 0.000 0.489 99 K N 0.290 120.735 120.400 0.074 0.000 2.148 99 K HA -0.112 4.212 4.320 0.007 0.000 0.204 99 K C 1.942 178.517 176.600 -0.041 0.000 1.050 99 K CA 1.152 57.446 56.287 0.011 0.000 0.942 99 K CB -0.347 32.137 32.500 -0.026 0.000 0.724 99 K HN 0.316 nan 8.250 nan 0.000 0.446 100 L N 0.860 121.998 121.223 -0.142 0.000 2.027 100 L HA -0.136 4.208 4.340 0.007 0.000 0.206 100 L C 2.469 179.335 176.870 -0.008 0.000 1.074 100 L CA 0.874 55.562 54.840 -0.254 0.000 0.745 100 L CB -0.480 41.298 42.059 -0.467 0.000 0.898 100 L HN 0.199 nan 8.230 nan 0.000 0.433 101 L N -0.555 120.654 121.223 -0.022 0.000 2.046 101 L HA -0.206 4.138 4.340 0.007 0.000 0.208 101 L C 2.738 179.637 176.870 0.049 0.000 1.077 101 L CA 1.370 56.208 54.840 -0.003 0.000 0.747 101 L CB -0.103 41.920 42.059 -0.060 0.000 0.896 101 L HN 0.275 nan 8.230 nan 0.000 0.432 102 S N -1.073 114.666 115.700 0.065 0.000 2.353 102 S HA -0.306 4.168 4.470 0.007 0.000 0.222 102 S C 1.797 176.477 174.600 0.133 0.000 1.035 102 S CA 1.737 59.993 58.200 0.093 0.000 1.025 102 S CB -0.520 62.733 63.200 0.089 0.000 0.902 102 S HN 0.642 nan 8.310 nan 0.000 0.440 103 H N 0.484 119.597 119.070 0.071 0.000 2.352 103 H HA -0.100 4.460 4.556 0.006 0.000 0.299 103 H C 2.087 177.478 175.328 0.106 0.000 1.097 103 H CA 1.906 58.017 56.048 0.105 0.000 1.311 103 H CB -0.723 29.110 29.762 0.119 0.000 1.377 103 H HN 0.385 nan 8.280 nan 0.000 0.504 104 C N -0.069 119.233 119.300 0.003 0.000 2.435 104 C HA -0.035 4.429 4.460 0.007 0.000 0.279 104 C C 2.710 177.651 174.990 -0.081 0.000 1.321 104 C CA 0.391 59.367 59.018 -0.070 0.000 1.752 104 C CB -1.038 26.731 27.740 0.048 0.000 1.959 104 C HN 0.540 nan 8.230 nan 0.000 0.500 105 L N 0.288 121.505 121.223 -0.010 0.000 2.072 105 L HA 0.009 4.353 4.340 0.007 0.000 0.205 105 L C 2.342 179.213 176.870 0.001 0.000 1.079 105 L CA 1.552 56.417 54.840 0.042 0.000 0.752 105 L CB -1.236 40.891 42.059 0.112 0.000 0.906 105 L HN 0.319 nan 8.230 nan 0.000 0.436 106 L N -1.686 119.524 121.223 -0.021 0.000 1.994 106 L HA -0.239 4.105 4.340 0.007 0.000 0.208 106 L C 2.487 179.166 176.870 -0.319 0.000 1.071 106 L CA 1.044 55.840 54.840 -0.074 0.000 0.745 106 L CB -0.607 41.474 42.059 0.036 0.000 0.892 106 L HN 0.049 nan 8.230 nan 0.000 0.431 107 V N -0.344 119.367 119.914 -0.337 0.000 2.282 107 V HA -0.353 3.771 4.120 0.007 0.000 0.249 107 V C 2.559 178.452 176.094 -0.335 0.000 1.057 107 V CA 2.506 64.585 62.300 -0.368 0.000 1.032 107 V CB -0.924 30.680 31.823 -0.364 0.000 0.645 107 V HN 0.519 nan 8.190 nan 0.000 0.447 108 T N 0.226 114.636 114.554 -0.240 0.000 2.720 108 T HA -0.140 4.214 4.350 0.007 0.000 0.268 108 T C 1.854 176.401 174.700 -0.255 0.000 1.037 108 T CA 1.596 63.582 62.100 -0.189 0.000 1.144 108 T CB -0.284 68.514 68.868 -0.116 0.000 0.864 108 T HN 0.316 nan 8.240 nan 0.000 0.444 109 L N 0.614 121.669 121.223 -0.281 0.000 2.056 109 L HA -0.049 4.295 4.340 0.007 0.000 0.207 109 L C 3.098 179.681 176.870 -0.479 0.000 1.078 109 L CA 1.130 55.803 54.840 -0.278 0.000 0.749 109 L CB -0.755 41.261 42.059 -0.071 0.000 0.901 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N 0.348 122.649 122.820 -0.865 0.000 1.892 110 A HA -0.251 4.073 4.320 0.007 0.000 0.218 110 A C 2.502 179.798 177.584 -0.481 0.000 1.188 110 A CA 2.024 53.433 52.037 -1.046 0.000 0.631 110 A CB -0.805 17.486 19.000 -1.181 0.000 0.822 110 A HN 0.418 nan 8.150 nan 0.000 0.447 111 A N -2.070 120.494 122.820 -0.427 0.000 2.019 111 A HA -0.152 4.172 4.320 0.007 0.000 0.219 111 A C 1.949 179.222 177.584 -0.519 0.000 1.164 111 A CA 1.591 53.375 52.037 -0.422 0.000 0.644 111 A CB -0.632 18.095 19.000 -0.455 0.000 0.805 111 A HN 0.718 nan 8.150 nan 0.000 0.449 112 H N -1.964 116.893 119.070 -0.354 0.000 2.885 112 H HA 0.323 4.884 4.556 0.007 0.000 0.260 112 H C -0.055 175.160 175.328 -0.188 0.000 0.985 112 H CA 0.217 56.070 56.048 -0.325 0.000 1.210 112 H CB 0.470 29.847 29.762 -0.640 0.000 1.466 112 H HN 0.306 nan 8.280 nan 0.000 0.493 113 L N 3.315 124.506 121.223 -0.053 0.000 2.784 113 L HA 0.192 4.536 4.340 0.007 0.000 0.241 113 L C -1.611 175.288 176.870 0.050 0.000 1.352 113 L CA -1.336 53.518 54.840 0.024 0.000 0.911 113 L CB 1.167 43.270 42.059 0.073 0.000 1.227 113 L HN -0.042 nan 8.230 nan 0.000 0.501 114 P HA -0.272 nan 4.420 nan 0.000 0.213 114 P C 1.520 178.865 177.300 0.075 0.000 1.170 114 P CA 1.900 65.020 63.100 0.033 0.000 0.902 114 P CB 0.444 32.139 31.700 -0.008 0.000 0.789 115 A N 0.132 122.984 122.820 0.053 0.000 1.940 115 A HA -0.209 4.115 4.320 0.007 0.000 0.219 115 A C 2.041 179.668 177.584 0.072 0.000 1.176 115 A CA 2.104 54.172 52.037 0.053 0.000 0.631 115 A CB -1.236 17.786 19.000 0.036 0.000 0.814 115 A HN 0.205 nan 8.150 nan 0.000 0.446 116 E N -1.704 118.554 120.200 0.096 0.000 2.385 116 E HA 0.108 4.462 4.350 0.007 0.000 0.194 116 E C 0.295 176.987 176.600 0.153 0.000 1.013 116 E CA -0.038 56.426 56.400 0.108 0.000 0.866 116 E CB -0.094 29.671 29.700 0.108 0.000 0.832 116 E HN 0.537 nan 8.360 nan 0.000 0.500 117 F N 2.605 122.566 119.950 0.019 0.000 2.669 117 F HA 0.112 4.643 4.527 0.006 0.000 0.353 117 F C 0.427 176.253 175.800 0.043 0.000 1.192 117 F CA -0.512 57.500 58.000 0.021 0.000 1.317 117 F CB -0.654 38.334 39.000 -0.021 0.000 1.652 117 F HN -0.191 nan 8.300 nan 0.000 0.608 118 T N -0.012 114.463 114.554 -0.132 0.000 2.788 118 T HA 0.252 4.606 4.350 0.007 0.000 0.287 118 T C -1.532 173.029 174.700 -0.232 0.000 1.007 118 T CA -1.563 60.463 62.100 -0.123 0.000 1.005 118 T CB 1.243 70.079 68.868 -0.053 0.000 1.012 118 T HN 0.070 nan 8.240 nan 0.000 0.530 119 P HA -0.073 nan 4.420 nan 0.000 0.215 119 P C 1.683 178.905 177.300 -0.130 0.000 1.157 119 P CA 1.724 64.754 63.100 -0.118 0.000 0.874 119 P CB -0.352 31.308 31.700 -0.067 0.000 0.790 120 A N -0.810 121.953 122.820 -0.095 0.000 1.902 120 A HA -0.145 4.179 4.320 0.007 0.000 0.217 120 A C 2.322 179.864 177.584 -0.069 0.000 1.181 120 A CA 1.793 53.788 52.037 -0.070 0.000 0.623 120 A CB -1.640 17.333 19.000 -0.045 0.000 0.818 120 A HN 0.053 nan 8.150 nan 0.000 0.443 121 V N -0.634 119.223 119.914 -0.096 0.000 2.453 121 V HA -0.244 3.880 4.120 0.007 0.000 0.247 121 V C 2.365 178.408 176.094 -0.085 0.000 1.048 121 V CA 2.063 64.320 62.300 -0.073 0.000 1.049 121 V CB -1.040 30.751 31.823 -0.053 0.000 0.672 121 V HN 0.856 nan 8.190 nan 0.000 0.457 122 H N 0.422 119.225 119.070 -0.445 0.000 2.319 122 H HA -0.188 4.371 4.556 0.006 0.000 0.299 122 H C 2.275 177.541 175.328 -0.102 0.000 1.092 122 H CA 1.477 57.242 56.048 -0.472 0.000 1.302 122 H CB 0.106 29.419 29.762 -0.748 0.000 1.373 122 H HN 0.408 nan 8.280 nan 0.000 0.497 123 A N 0.274 123.074 122.820 -0.034 0.000 1.883 123 A HA -0.193 4.131 4.320 0.007 0.000 0.217 123 A C 2.613 180.224 177.584 0.046 0.000 1.186 123 A CA 1.924 53.936 52.037 -0.041 0.000 0.624 123 A CB -0.893 18.056 19.000 -0.085 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.444 124 S N -0.146 115.583 115.700 0.047 0.000 2.356 124 S HA -0.103 4.371 4.470 0.007 0.000 0.223 124 S C 1.865 176.552 174.600 0.146 0.000 1.032 124 S CA 1.481 59.724 58.200 0.072 0.000 1.005 124 S CB -0.499 62.723 63.200 0.037 0.000 0.867 124 S HN 0.484 nan 8.310 nan 0.000 0.449 125 L N 1.105 122.435 121.223 0.178 0.000 2.046 125 L HA -0.179 4.165 4.340 0.007 0.000 0.208 125 L C 2.410 179.463 176.870 0.304 0.000 1.077 125 L CA 1.431 56.438 54.840 0.279 0.000 0.747 125 L CB -0.582 41.668 42.059 0.318 0.000 0.896 125 L HN 0.267 nan 8.230 nan 0.000 0.432 126 D N 0.219 120.777 120.400 0.264 0.000 2.104 126 D HA -0.204 4.440 4.640 0.007 0.000 0.194 126 D C 2.168 178.557 176.300 0.149 0.000 0.994 126 D CA 1.436 55.566 54.000 0.218 0.000 0.830 126 D CB 0.134 41.060 40.800 0.210 0.000 0.959 126 D HN 0.113 nan 8.370 nan 0.000 0.452 127 K N -0.835 119.645 120.400 0.133 0.000 2.063 127 K HA -0.149 4.174 4.320 0.007 0.000 0.208 127 K C 2.113 178.783 176.600 0.117 0.000 1.048 127 K CA 0.961 57.306 56.287 0.098 0.000 0.928 127 K CB -0.361 32.189 32.500 0.082 0.000 0.713 127 K HN 0.196 nan 8.250 nan 0.000 0.442 128 F N 1.921 121.881 119.950 0.016 0.000 2.075 128 F HA -0.176 4.354 4.527 0.005 0.000 0.297 128 F C 1.764 177.553 175.800 -0.018 0.000 1.113 128 F CA 1.413 59.409 58.000 -0.007 0.000 1.218 128 F CB -0.368 38.626 39.000 -0.009 0.000 0.984 128 F HN -0.126 nan 8.300 nan 0.000 0.472 129 L N -0.049 121.111 121.223 -0.105 0.000 2.131 129 L HA -0.167 4.177 4.340 0.007 0.000 0.210 129 L C 2.757 179.524 176.870 -0.171 0.000 1.092 129 L CA 1.032 55.743 54.840 -0.215 0.000 0.759 129 L CB -1.156 40.903 42.059 0.001 0.000 0.903 129 L HN 0.292 nan 8.230 nan 0.000 0.435 130 A N -0.394 122.377 122.820 -0.082 0.000 1.898 130 A HA -0.170 4.154 4.320 0.007 0.000 0.216 130 A C 2.495 180.001 177.584 -0.130 0.000 1.181 130 A CA 2.002 53.996 52.037 -0.071 0.000 0.620 130 A CB -0.527 18.460 19.000 -0.020 0.000 0.819 130 A HN 0.404 nan 8.150 nan 0.000 0.442 131 S N -0.270 115.339 115.700 -0.150 0.000 2.383 131 S HA -0.096 4.378 4.470 0.007 0.000 0.227 131 S C 1.815 176.267 174.600 -0.248 0.000 1.026 131 S CA 1.253 59.356 58.200 -0.162 0.000 0.981 131 S CB -0.477 62.662 63.200 -0.102 0.000 0.818 131 S HN 0.307 nan 8.310 nan 0.000 0.472 132 V N 1.943 121.626 119.914 -0.384 0.000 2.343 132 V HA -0.162 3.962 4.120 0.007 0.000 0.247 132 V C 2.507 178.409 176.094 -0.321 0.000 1.051 132 V CA 1.858 63.917 62.300 -0.402 0.000 1.036 132 V CB -0.914 30.566 31.823 -0.573 0.000 0.654 132 V HN 0.437 nan 8.190 nan 0.000 0.451 133 S N -0.309 115.221 115.700 -0.282 0.000 2.356 133 S HA -0.222 4.252 4.470 0.007 0.000 0.223 133 S C 2.102 176.439 174.600 -0.438 0.000 1.032 133 S CA 2.043 60.036 58.200 -0.345 0.000 1.005 133 S CB -0.483 62.623 63.200 -0.158 0.000 0.867 133 S HN 0.688 nan 8.310 nan 0.000 0.449 134 T N 2.153 116.536 114.554 -0.285 0.000 2.665 134 T HA -0.104 4.250 4.350 0.007 0.000 0.268 134 T C 1.923 176.470 174.700 -0.255 0.000 1.035 134 T CA 1.451 63.409 62.100 -0.238 0.000 1.151 134 T CB -0.549 68.227 68.868 -0.154 0.000 0.862 134 T HN 0.175 nan 8.240 nan 0.000 0.438 135 V N 1.470 121.238 119.914 -0.244 0.000 2.295 135 V HA -0.103 4.021 4.120 0.007 0.000 0.246 135 V C 2.464 178.402 176.094 -0.261 0.000 1.049 135 V CA 1.441 63.614 62.300 -0.212 0.000 1.024 135 V CB -0.610 31.106 31.823 -0.179 0.000 0.648 135 V HN 0.467 nan 8.190 nan 0.000 0.447 136 L N 0.560 121.557 121.223 -0.376 0.000 2.362 136 L HA -0.089 4.255 4.340 0.007 0.000 0.219 136 L C 2.199 178.760 176.870 -0.515 0.000 1.134 136 L CA 1.894 56.455 54.840 -0.465 0.000 0.807 136 L CB -0.712 40.992 42.059 -0.592 0.000 0.927 136 L HN 0.630 nan 8.230 nan 0.000 0.447 137 T N -5.868 108.374 114.554 -0.519 0.000 3.044 137 T HA 0.032 4.385 4.350 0.007 0.000 0.260 137 T C 1.745 176.308 174.700 -0.228 0.000 1.019 137 T CA 0.395 62.259 62.100 -0.393 0.000 0.921 137 T CB 0.231 68.823 68.868 -0.461 0.000 1.053 137 T HN 0.270 nan 8.240 nan 0.000 0.533 138 S N 2.257 117.836 115.700 -0.202 0.000 2.402 138 S HA -0.012 4.462 4.470 0.007 0.000 0.229 138 S C 1.560 176.101 174.600 -0.099 0.000 1.021 138 S CA 0.436 58.557 58.200 -0.132 0.000 0.974 138 S CB -0.492 62.639 63.200 -0.116 0.000 0.800 138 S HN 0.581 nan 8.310 nan 0.000 0.484 139 K N 1.005 121.337 120.400 -0.114 0.000 2.437 139 K HA 0.484 4.808 4.320 0.007 0.000 0.205 139 K C 1.652 178.195 176.600 -0.096 0.000 1.026 139 K CA 0.332 56.569 56.287 -0.083 0.000 1.153 139 K CB 0.159 32.602 32.500 -0.095 0.000 0.863 139 K HN 0.416 nan 8.250 nan 0.000 0.502 140 A N 2.234 124.998 122.820 -0.094 0.000 2.019 140 A HA -0.144 4.180 4.320 0.007 0.000 0.219 140 A C 1.038 178.618 177.584 -0.006 0.000 1.164 140 A CA 1.104 53.103 52.037 -0.063 0.000 0.644 140 A CB -0.257 18.709 19.000 -0.058 0.000 0.805 140 A HN 0.469 nan 8.150 nan 0.000 0.449 141 R N 0.000 120.502 120.500 0.003 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.114 56.100 0.023 0.000 0.921 141 R CB 0.000 30.309 30.300 0.016 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535