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 1a3o_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK THFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.303 124.539 121.223 0.022 0.000 2.278 2 L HA 0.555 4.898 4.340 0.006 0.000 0.287 2 L C 1.038 177.921 176.870 0.022 0.000 1.072 2 L CA 0.085 54.946 54.840 0.036 0.000 0.819 2 L CB 1.422 43.522 42.059 0.068 0.000 1.176 2 L HN 0.966 nan 8.230 nan 0.000 0.435 3 S N 3.562 119.271 115.700 0.015 0.000 2.634 3 S HA 0.335 4.809 4.470 0.006 0.000 0.261 3 S C -1.805 172.799 174.600 0.006 0.000 1.271 3 S CA -1.074 57.130 58.200 0.007 0.000 0.985 3 S CB 0.959 64.161 63.200 0.002 0.000 0.968 3 S HN 0.402 nan 8.310 nan 0.000 0.568 4 P HA 0.064 nan 4.420 nan 0.000 0.217 4 P C 1.473 178.770 177.300 -0.005 0.000 1.151 4 P CA 1.672 64.771 63.100 -0.001 0.000 0.828 4 P CB -0.302 31.397 31.700 -0.002 0.000 0.788 5 A N 0.056 122.873 122.820 -0.005 0.000 1.898 5 A HA -0.198 4.125 4.320 0.006 0.000 0.216 5 A C 2.031 179.609 177.584 -0.010 0.000 1.181 5 A CA 1.848 53.880 52.037 -0.008 0.000 0.620 5 A CB -1.401 17.594 19.000 -0.008 0.000 0.819 5 A HN 0.069 nan 8.150 nan 0.000 0.442 6 D N 0.132 120.529 120.400 -0.004 0.000 2.092 6 D HA -0.161 4.482 4.640 0.006 0.000 0.193 6 D C 1.914 178.203 176.300 -0.018 0.000 0.994 6 D CA 1.633 55.633 54.000 -0.001 0.000 0.828 6 D CB -0.298 40.515 40.800 0.021 0.000 0.963 6 D HN 0.523 nan 8.370 nan 0.000 0.450 7 K N 0.126 120.516 120.400 -0.017 0.000 2.097 7 K HA -0.077 4.246 4.320 0.006 0.000 0.206 7 K C 2.224 178.793 176.600 -0.051 0.000 1.049 7 K CA 1.193 57.455 56.287 -0.041 0.000 0.933 7 K CB -0.256 32.231 32.500 -0.021 0.000 0.717 7 K HN 0.055 nan 8.250 nan 0.000 0.442 8 T N 1.609 116.145 114.554 -0.029 0.000 2.684 8 T HA -0.118 4.236 4.350 0.006 0.000 0.267 8 T C 1.595 176.281 174.700 -0.024 0.000 1.036 8 T CA 1.455 63.541 62.100 -0.023 0.000 1.148 8 T CB -0.284 68.575 68.868 -0.014 0.000 0.863 8 T HN 0.206 nan 8.240 nan 0.000 0.436 9 N N 0.902 119.588 118.700 -0.024 0.000 2.084 9 N HA -0.068 4.676 4.740 0.006 0.000 0.190 9 N C 1.980 177.477 175.510 -0.022 0.000 1.030 9 N CA 0.823 53.863 53.050 -0.017 0.000 0.849 9 N CB -0.776 37.702 38.487 -0.016 0.000 1.012 9 N HN 0.223 nan 8.380 nan 0.000 0.423 10 V N 1.431 121.300 119.914 -0.075 0.000 2.358 10 V HA -0.161 3.963 4.120 0.006 0.000 0.246 10 V C 2.200 178.242 176.094 -0.087 0.000 1.047 10 V CA 1.404 63.611 62.300 -0.154 0.000 1.035 10 V CB -0.357 31.206 31.823 -0.433 0.000 0.658 10 V HN 0.281 nan 8.190 nan 0.000 0.452 11 K N 0.195 120.549 120.400 -0.077 0.000 2.057 11 K HA -0.112 4.211 4.320 0.006 0.000 0.207 11 K C 2.324 178.946 176.600 0.036 0.000 1.049 11 K CA 1.449 57.727 56.287 -0.015 0.000 0.931 11 K CB -0.387 32.094 32.500 -0.032 0.000 0.714 11 K HN 0.473 nan 8.250 nan 0.000 0.440 12 A N 1.428 124.261 122.820 0.022 0.000 1.855 12 A HA -0.113 4.210 4.320 0.006 0.000 0.215 12 A C 2.365 179.982 177.584 0.054 0.000 1.191 12 A CA 1.893 53.948 52.037 0.030 0.000 0.613 12 A CB -0.758 18.254 19.000 0.019 0.000 0.829 12 A HN 0.333 nan 8.150 nan 0.000 0.442 13 A N -1.773 121.095 122.820 0.079 0.000 1.898 13 A HA -0.170 4.154 4.320 0.006 0.000 0.216 13 A C 2.149 179.828 177.584 0.158 0.000 1.181 13 A CA 1.314 53.424 52.037 0.122 0.000 0.620 13 A CB -0.848 18.245 19.000 0.154 0.000 0.819 13 A HN 0.837 nan 8.150 nan 0.000 0.442 14 W N 0.727 122.018 121.300 -0.014 0.000 2.467 14 W HA -0.062 4.602 4.660 0.006 0.000 0.275 14 W C 1.945 178.465 176.519 0.002 0.000 1.239 14 W CA 1.092 58.435 57.345 -0.004 0.000 1.266 14 W CB -0.146 29.273 29.460 -0.068 0.000 1.112 14 W HN 0.397 nan 8.180 nan 0.000 0.576 15 G N 0.860 109.688 108.800 0.047 0.000 2.443 15 G HA2 -0.326 3.637 3.960 0.006 0.000 0.219 15 G HA3 -0.326 3.637 3.960 0.006 0.000 0.219 15 G C 1.383 176.230 174.900 -0.089 0.000 1.131 15 G CA 1.162 46.242 45.100 -0.034 0.000 0.775 15 G HN 0.155 nan 8.290 nan 0.000 0.547 16 K N 0.630 120.995 120.400 -0.058 0.000 2.211 16 K HA 0.066 4.390 4.320 0.006 0.000 0.203 16 K C 2.318 178.872 176.600 -0.077 0.000 1.050 16 K CA 0.866 57.131 56.287 -0.038 0.000 0.945 16 K CB -0.488 32.020 32.500 0.012 0.000 0.732 16 K HN 0.140 nan 8.250 nan 0.000 0.451 17 V N 0.452 120.238 119.914 -0.213 0.000 2.287 17 V HA -0.154 3.969 4.120 0.006 0.000 0.248 17 V C 1.863 177.753 176.094 -0.340 0.000 1.053 17 V CA 1.709 63.796 62.300 -0.355 0.000 1.027 17 V CB -1.445 29.866 31.823 -0.855 0.000 0.646 17 V HN 0.715 nan 8.190 nan 0.000 0.447 18 G N 0.333 108.923 108.800 -0.350 0.000 2.698 18 G HA2 -0.414 3.550 3.960 0.006 0.000 0.337 18 G HA3 -0.414 3.550 3.960 0.006 0.000 0.337 18 G C 1.197 175.911 174.900 -0.310 0.000 1.286 18 G CA 1.065 46.007 45.100 -0.264 0.000 1.000 18 G HN 1.201 nan 8.290 nan 0.000 0.547 19 A N -0.907 121.711 122.820 -0.336 0.000 2.216 19 A HA 0.224 4.547 4.320 0.006 0.000 0.214 19 A C 1.789 179.056 177.584 -0.528 0.000 1.160 19 A CA 2.102 53.903 52.037 -0.393 0.000 0.725 19 A CB -0.490 18.274 19.000 -0.393 0.000 0.784 19 A HN 0.793 nan 8.150 nan 0.000 0.472 20 H N -1.389 117.386 119.070 -0.491 0.000 2.553 20 H HA 0.377 4.936 4.556 0.005 0.000 0.265 20 H C 2.213 177.037 175.328 -0.841 0.000 0.964 20 H CA 0.430 56.023 56.048 -0.758 0.000 1.156 20 H CB 0.176 29.140 29.762 -1.330 0.000 1.411 20 H HN 0.490 nan 8.280 nan 0.000 0.558 21 A N 0.854 123.365 122.820 -0.514 0.000 1.903 21 A HA -0.246 4.078 4.320 0.006 0.000 0.219 21 A C 2.668 180.177 177.584 -0.125 0.000 1.191 21 A CA 1.978 53.808 52.037 -0.345 0.000 0.638 21 A CB -1.364 17.515 19.000 -0.202 0.000 0.823 21 A HN 0.533 nan 8.150 nan 0.000 0.451 22 G N -0.896 107.843 108.800 -0.101 0.000 2.440 22 G HA2 -0.227 3.736 3.960 0.006 0.000 0.218 22 G HA3 -0.227 3.736 3.960 0.006 0.000 0.218 22 G C 1.398 176.288 174.900 -0.016 0.000 1.154 22 G CA 1.161 46.242 45.100 -0.032 0.000 0.767 22 G HN 0.482 nan 8.290 nan 0.000 0.552 23 E N 0.055 120.216 120.200 -0.065 0.000 2.106 23 E HA -0.053 4.300 4.350 0.006 0.000 0.192 23 E C 2.283 178.972 176.600 0.150 0.000 0.984 23 E CA 0.565 56.974 56.400 0.015 0.000 0.806 23 E CB -0.355 29.347 29.700 0.003 0.000 0.750 23 E HN 0.526 nan 8.360 nan 0.000 0.458 24 Y N 0.368 120.616 120.300 -0.086 0.000 2.263 24 Y HA 0.029 4.582 4.550 0.005 0.000 0.292 24 Y C 2.480 178.387 175.900 0.012 0.000 1.130 24 Y CA 0.771 58.820 58.100 -0.085 0.000 1.179 24 Y CB -1.246 37.131 38.460 -0.138 0.000 0.998 24 Y HN 0.060 nan 8.280 nan 0.000 0.532 25 G N -0.170 108.750 108.800 0.200 0.000 2.421 25 G HA2 -0.216 3.748 3.960 0.006 0.000 0.216 25 G HA3 -0.216 3.748 3.960 0.006 0.000 0.216 25 G C 1.974 176.922 174.900 0.081 0.000 1.171 25 G CA 1.262 46.448 45.100 0.143 0.000 0.775 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 A N 0.639 123.505 122.820 0.078 0.000 1.933 26 A HA -0.030 4.294 4.320 0.006 0.000 0.218 26 A C 2.163 179.779 177.584 0.053 0.000 1.175 26 A CA 2.033 54.108 52.037 0.064 0.000 0.628 26 A CB -0.430 18.604 19.000 0.057 0.000 0.814 26 A HN 0.514 nan 8.150 nan 0.000 0.444 27 E N -0.090 120.156 120.200 0.077 0.000 2.106 27 E HA -0.077 4.277 4.350 0.006 0.000 0.192 27 E C 2.092 178.703 176.600 0.018 0.000 0.984 27 E CA 0.942 57.384 56.400 0.071 0.000 0.806 27 E CB -0.263 29.501 29.700 0.106 0.000 0.750 27 E HN 0.516 nan 8.360 nan 0.000 0.458 28 A N 1.154 123.984 122.820 0.016 0.000 1.902 28 A HA -0.154 4.169 4.320 0.006 0.000 0.217 28 A C 2.199 179.713 177.584 -0.117 0.000 1.181 28 A CA 1.233 53.255 52.037 -0.026 0.000 0.623 28 A CB -0.685 18.323 19.000 0.013 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.443 29 L N -0.832 120.292 121.223 -0.165 0.000 2.046 29 L HA -0.217 4.126 4.340 0.006 0.000 0.208 29 L C 2.665 179.187 176.870 -0.580 0.000 1.077 29 L CA 1.917 56.480 54.840 -0.463 0.000 0.747 29 L CB -0.521 41.343 42.059 -0.324 0.000 0.896 29 L HN 0.622 nan 8.230 nan 0.000 0.432 30 E N 0.418 120.525 120.200 -0.155 0.000 2.110 30 E HA -0.230 4.123 4.350 0.006 0.000 0.193 30 E C 2.353 178.946 176.600 -0.012 0.000 0.988 30 E CA 1.010 57.428 56.400 0.031 0.000 0.804 30 E CB 0.095 29.876 29.700 0.134 0.000 0.745 30 E HN 0.352 nan 8.360 nan 0.000 0.458 31 R N 0.049 120.518 120.500 -0.052 0.000 2.083 31 R HA -0.150 4.193 4.340 0.006 0.000 0.237 31 R C 2.584 178.855 176.300 -0.047 0.000 1.137 31 R CA 1.887 57.958 56.100 -0.047 0.000 0.951 31 R CB -0.396 29.873 30.300 -0.051 0.000 0.851 31 R HN 0.350 nan 8.270 nan 0.000 0.434 32 M N 0.098 119.645 119.600 -0.089 0.000 2.117 32 M HA -0.155 4.328 4.480 0.006 0.000 0.262 32 M C 1.395 177.729 176.300 0.057 0.000 1.065 32 M CA 1.756 57.071 55.300 0.026 0.000 1.114 32 M CB -0.013 32.513 32.600 -0.123 0.000 1.361 32 M HN 0.012 nan 8.290 nan 0.000 0.408 33 F N 0.579 120.578 119.950 0.082 0.000 2.171 33 F HA -0.139 4.390 4.527 0.004 0.000 0.300 33 F C 2.051 177.872 175.800 0.035 0.000 1.090 33 F CA 1.153 59.191 58.000 0.062 0.000 1.293 33 F CB -1.012 38.000 39.000 0.021 0.000 1.013 33 F HN 0.157 nan 8.300 nan 0.000 0.486 34 L N -1.653 119.661 121.223 0.152 0.000 2.162 34 L HA -0.082 4.262 4.340 0.006 0.000 0.205 34 L C 2.372 179.203 176.870 -0.065 0.000 1.086 34 L CA 0.815 55.686 54.840 0.052 0.000 0.778 34 L CB -0.639 41.433 42.059 0.023 0.000 0.928 34 L HN -0.002 nan 8.230 nan 0.000 0.446 35 S N -0.552 115.032 115.700 -0.194 0.000 2.395 35 S HA 0.039 4.512 4.470 0.006 0.000 0.225 35 S C 0.283 174.453 174.600 -0.716 0.000 1.027 35 S CA 0.872 58.737 58.200 -0.558 0.000 0.965 35 S CB 0.059 62.706 63.200 -0.923 0.000 0.812 35 S HN 0.185 nan 8.310 nan 0.000 0.482 36 F N 0.584 120.587 119.950 0.089 0.000 2.660 36 F HA 0.410 4.940 4.527 0.006 0.000 0.352 36 F C -2.391 173.488 175.800 0.132 0.000 1.257 36 F CA -2.509 55.548 58.000 0.095 0.000 1.200 36 F CB 1.014 40.067 39.000 0.088 0.000 1.473 36 F HN -0.052 nan 8.300 nan 0.000 0.561 37 P HA -0.146 nan 4.420 nan 0.000 0.220 37 P C 1.814 179.229 177.300 0.193 0.000 1.148 37 P CA 1.543 64.756 63.100 0.189 0.000 0.803 37 P CB -0.063 31.704 31.700 0.113 0.000 0.782 38 T N -3.584 111.085 114.554 0.192 0.000 2.929 38 T HA -0.169 4.185 4.350 0.006 0.000 0.271 38 T C 1.683 176.505 174.700 0.204 0.000 1.085 38 T CA 1.879 64.074 62.100 0.158 0.000 1.125 38 T CB -1.814 67.138 68.868 0.140 0.000 0.874 38 T HN 0.236 nan 8.240 nan 0.000 0.494 39 T N 0.076 114.813 114.554 0.306 0.000 2.929 39 T HA 0.008 4.361 4.350 0.006 0.000 0.271 39 T C 1.764 176.765 174.700 0.501 0.000 1.085 39 T CA 0.747 63.101 62.100 0.423 0.000 1.125 39 T CB -0.504 68.620 68.868 0.427 0.000 0.874 39 T HN 0.467 nan 8.240 nan 0.000 0.494 40 K N 1.277 121.888 120.400 0.351 0.000 2.362 40 K HA -0.044 4.279 4.320 0.006 0.000 0.200 40 K C 2.578 179.230 176.600 0.085 0.000 1.046 40 K CA 1.431 57.823 56.287 0.174 0.000 0.952 40 K CB -0.406 32.102 32.500 0.014 0.000 0.753 40 K HN 0.701 nan 8.250 nan 0.000 0.466 41 T N -1.343 113.204 114.554 -0.011 0.000 2.929 41 T HA -0.148 4.205 4.350 0.006 0.000 0.271 41 T C 1.478 175.965 174.700 -0.355 0.000 1.085 41 T CA 0.960 62.943 62.100 -0.195 0.000 1.125 41 T CB -0.278 68.414 68.868 -0.293 0.000 0.874 41 T HN 0.265 nan 8.240 nan 0.000 0.494 42 H N -0.272 118.769 119.070 -0.048 0.000 2.551 42 H HA 0.214 4.772 4.556 0.003 0.000 0.266 42 H C -0.154 174.787 175.328 -0.644 0.000 0.977 42 H CA 0.358 56.210 56.048 -0.327 0.000 1.163 42 H CB -0.017 29.503 29.762 -0.402 0.000 1.381 42 H HN 0.506 nan 8.280 nan 0.000 0.581 43 F N 0.823 120.739 119.950 -0.057 0.000 2.623 43 F HA 0.243 4.775 4.527 0.009 0.000 0.361 43 F C -1.650 174.112 175.800 -0.063 0.000 1.469 43 F CA -1.718 56.136 58.000 -0.242 0.000 1.126 43 F CB 1.186 39.775 39.000 -0.684 0.000 1.221 43 F HN -0.030 nan 8.300 nan 0.000 0.536 44 P HA -0.177 nan 4.420 nan 0.000 0.225 44 P C 1.192 178.640 177.300 0.246 0.000 1.156 44 P CA 1.530 64.720 63.100 0.150 0.000 0.787 44 P CB -0.080 31.653 31.700 0.055 0.000 0.802 45 H N -2.292 116.837 119.070 0.099 0.000 2.555 45 H HA 0.152 4.712 4.556 0.007 0.000 0.269 45 H C 0.253 175.765 175.328 0.307 0.000 0.988 45 H CA -0.535 55.617 56.048 0.172 0.000 1.178 45 H CB -1.221 28.649 29.762 0.179 0.000 1.373 45 H HN 0.049 nan 8.280 nan 0.000 0.588 46 F N 1.846 121.716 119.950 -0.134 0.000 2.432 46 F HA 0.229 4.761 4.527 0.008 0.000 0.329 46 F C 0.368 176.108 175.800 -0.101 0.000 1.076 46 F CA -1.989 55.915 58.000 -0.160 0.000 1.018 46 F CB 1.269 40.143 39.000 -0.210 0.000 1.201 46 F HN -0.034 nan 8.300 nan 0.000 0.489 47 D N 2.766 123.176 120.400 0.016 0.000 2.352 47 D HA 0.160 4.803 4.640 0.006 0.000 0.245 47 D C 0.330 176.637 176.300 0.012 0.000 1.224 47 D CA 0.292 54.289 54.000 -0.005 0.000 0.879 47 D CB 0.354 41.128 40.800 -0.043 0.000 1.057 47 D HN 0.491 nan 8.370 nan 0.000 0.491 48 L N 2.634 123.854 121.223 -0.006 0.000 2.628 48 L HA 0.093 4.436 4.340 0.006 0.000 0.229 48 L C 0.927 177.807 176.870 0.016 0.000 1.137 48 L CA -0.291 54.521 54.840 -0.047 0.000 0.909 48 L CB -0.418 41.498 42.059 -0.238 0.000 1.137 48 L HN 0.352 nan 8.230 nan 0.000 0.470 49 S N -1.461 114.255 115.700 0.027 0.000 2.566 49 S HA -0.064 4.410 4.470 0.006 0.000 0.280 49 S C 0.117 174.769 174.600 0.087 0.000 1.343 49 S CA -0.437 57.799 58.200 0.061 0.000 1.036 49 S CB 0.294 63.521 63.200 0.045 0.000 0.866 49 S HN 0.342 nan 8.310 nan 0.000 0.526 50 H N 1.310 120.404 119.070 0.039 0.000 3.034 50 H HA 0.365 4.924 4.556 0.005 0.000 0.324 50 H C 1.608 176.959 175.328 0.037 0.000 1.015 50 H CA 1.569 57.645 56.048 0.046 0.000 1.429 50 H CB -0.351 29.433 29.762 0.036 0.000 1.429 50 H HN 1.200 nan 8.280 nan 0.000 0.585 51 G N 3.145 111.626 108.800 -0.531 0.000 2.179 51 G HA2 -0.342 3.621 3.960 0.006 0.000 0.260 51 G HA3 -0.342 3.621 3.960 0.006 0.000 0.260 51 G C 0.478 175.296 174.900 -0.138 0.000 0.977 51 G CA 0.512 45.400 45.100 -0.353 0.000 0.641 51 G HN 1.128 nan 8.290 nan 0.000 0.533 52 S N 0.304 115.953 115.700 -0.085 0.000 2.558 52 S HA 0.518 4.992 4.470 0.006 0.000 0.293 52 S C 1.884 176.448 174.600 -0.059 0.000 1.292 52 S CA 0.682 58.849 58.200 -0.055 0.000 1.063 52 S CB 1.352 64.532 63.200 -0.034 0.000 0.831 52 S HN 1.814 nan 8.310 nan 0.000 0.499 53 A N 3.742 126.521 122.820 -0.068 0.000 1.933 53 A HA -0.120 4.203 4.320 0.006 0.000 0.218 53 A C 2.306 179.838 177.584 -0.086 0.000 1.175 53 A CA 1.773 53.770 52.037 -0.066 0.000 0.628 53 A CB -0.944 18.015 19.000 -0.068 0.000 0.814 53 A HN 0.966 nan 8.150 nan 0.000 0.444 54 Q N -0.688 119.013 119.800 -0.165 0.000 2.084 54 Q HA -0.122 4.221 4.340 0.006 0.000 0.202 54 Q C 2.119 178.053 176.000 -0.110 0.000 0.978 54 Q CA 1.738 57.349 55.803 -0.321 0.000 0.844 54 Q CB -0.266 28.048 28.738 -0.706 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.426 55 V N 0.895 120.826 119.914 0.029 0.000 2.453 55 V HA -0.233 3.891 4.120 0.006 0.000 0.247 55 V C 1.967 178.151 176.094 0.150 0.000 1.048 55 V CA 1.603 64.024 62.300 0.201 0.000 1.049 55 V CB -0.340 31.596 31.823 0.188 0.000 0.672 55 V HN 0.281 nan 8.190 nan 0.000 0.457 56 K N 0.235 120.671 120.400 0.060 0.000 2.057 56 K HA -0.110 4.213 4.320 0.006 0.000 0.207 56 K C 2.233 178.867 176.600 0.058 0.000 1.049 56 K CA 1.497 57.808 56.287 0.040 0.000 0.931 56 K CB -0.575 31.925 32.500 -0.001 0.000 0.714 56 K HN 0.553 nan 8.250 nan 0.000 0.440 57 G N 0.049 108.886 108.800 0.061 0.000 2.402 57 G HA2 -0.279 3.684 3.960 0.006 0.000 0.216 57 G HA3 -0.279 3.684 3.960 0.006 0.000 0.216 57 G C 1.310 176.301 174.900 0.151 0.000 1.162 57 G CA 1.017 46.162 45.100 0.075 0.000 0.777 57 G HN 0.348 nan 8.290 nan 0.000 0.539 58 H N 0.636 119.789 119.070 0.138 0.000 2.395 58 H HA 0.062 4.621 4.556 0.006 0.000 0.299 58 H C 2.661 178.090 175.328 0.168 0.000 1.070 58 H CA 1.747 57.931 56.048 0.227 0.000 1.356 58 H CB -0.504 29.513 29.762 0.425 0.000 1.401 58 H HN 0.216 nan 8.280 nan 0.000 0.524 59 G N 0.651 109.495 108.800 0.074 0.000 2.469 59 G HA2 -0.371 3.593 3.960 0.006 0.000 0.219 59 G HA3 -0.371 3.593 3.960 0.006 0.000 0.219 59 G C 1.705 176.613 174.900 0.013 0.000 1.150 59 G CA 0.985 46.096 45.100 0.018 0.000 0.763 59 G HN 0.490 nan 8.290 nan 0.000 0.561 60 K N 0.513 120.930 120.400 0.029 0.000 2.097 60 K HA -0.048 4.275 4.320 0.006 0.000 0.205 60 K C 2.458 179.080 176.600 0.038 0.000 1.050 60 K CA 1.287 57.596 56.287 0.036 0.000 0.938 60 K CB -0.151 32.367 32.500 0.029 0.000 0.718 60 K HN 0.218 nan 8.250 nan 0.000 0.442 61 K N 0.303 120.712 120.400 0.014 0.000 2.026 61 K HA -0.101 4.223 4.320 0.006 0.000 0.208 61 K C 2.002 178.602 176.600 -0.001 0.000 1.048 61 K CA 1.521 57.820 56.287 0.021 0.000 0.929 61 K CB -0.127 32.402 32.500 0.048 0.000 0.713 61 K HN -0.050 nan 8.250 nan 0.000 0.439 62 V N 1.251 121.107 119.914 -0.096 0.000 2.295 62 V HA -0.290 3.833 4.120 0.006 0.000 0.246 62 V C 2.300 178.432 176.094 0.064 0.000 1.049 62 V CA 2.130 64.404 62.300 -0.044 0.000 1.024 62 V CB -0.770 30.994 31.823 -0.099 0.000 0.648 62 V HN 0.407 nan 8.190 nan 0.000 0.447 63 A N -0.098 122.801 122.820 0.130 0.000 1.902 63 A HA -0.252 4.072 4.320 0.006 0.000 0.217 63 A C 1.975 179.738 177.584 0.300 0.000 1.181 63 A CA 2.049 54.266 52.037 0.301 0.000 0.623 63 A CB -0.671 18.500 19.000 0.285 0.000 0.818 63 A HN 0.541 nan 8.150 nan 0.000 0.443 64 D N 0.098 120.609 120.400 0.184 0.000 2.144 64 D HA -0.043 4.601 4.640 0.006 0.000 0.199 64 D C 2.170 178.555 176.300 0.142 0.000 0.984 64 D CA 1.432 55.530 54.000 0.163 0.000 0.834 64 D CB -0.403 40.463 40.800 0.109 0.000 0.955 64 D HN 0.436 nan 8.370 nan 0.000 0.465 65 A N 0.475 123.358 122.820 0.105 0.000 1.933 65 A HA -0.103 4.220 4.320 0.006 0.000 0.218 65 A C 2.336 179.949 177.584 0.049 0.000 1.175 65 A CA 0.827 52.909 52.037 0.076 0.000 0.628 65 A CB -0.675 18.363 19.000 0.063 0.000 0.814 65 A HN 0.212 nan 8.150 nan 0.000 0.444 66 L N -0.853 120.375 121.223 0.007 0.000 2.093 66 L HA -0.132 4.212 4.340 0.006 0.000 0.208 66 L C 2.744 179.513 176.870 -0.169 0.000 1.085 66 L CA 1.619 56.366 54.840 -0.155 0.000 0.755 66 L CB -0.834 40.969 42.059 -0.426 0.000 0.904 66 L HN 0.338 nan 8.230 nan 0.000 0.435 67 T N -0.529 114.096 114.554 0.119 0.000 2.746 67 T HA -0.192 4.161 4.350 0.006 0.000 0.267 67 T C 1.693 176.485 174.700 0.155 0.000 1.039 67 T CA 1.721 63.986 62.100 0.275 0.000 1.142 67 T CB -0.335 68.784 68.868 0.419 0.000 0.866 67 T HN 0.295 nan 8.240 nan 0.000 0.444 68 N N 1.741 120.539 118.700 0.163 0.000 2.069 68 N HA -0.104 4.640 4.740 0.006 0.000 0.191 68 N C 1.945 177.621 175.510 0.277 0.000 1.031 68 N CA 1.917 55.107 53.050 0.234 0.000 0.852 68 N CB -0.623 37.970 38.487 0.176 0.000 1.018 68 N HN 0.359 nan 8.380 nan 0.000 0.423 69 A N 0.148 123.068 122.820 0.167 0.000 1.883 69 A HA -0.089 4.234 4.320 0.006 0.000 0.217 69 A C 2.554 180.255 177.584 0.195 0.000 1.186 69 A CA 1.869 54.017 52.037 0.185 0.000 0.624 69 A CB -1.061 18.025 19.000 0.142 0.000 0.822 69 A HN 0.196 nan 8.150 nan 0.000 0.444 70 V N -0.150 119.809 119.914 0.076 0.000 2.332 70 V HA -0.276 3.847 4.120 0.006 0.000 0.248 70 V C 3.045 179.102 176.094 -0.062 0.000 1.055 70 V CA 2.019 64.254 62.300 -0.108 0.000 1.038 70 V CB -1.180 30.496 31.823 -0.245 0.000 0.651 70 V HN 0.634 nan 8.190 nan 0.000 0.450 71 A N -0.733 122.047 122.820 -0.067 0.000 1.972 71 A HA -0.192 4.132 4.320 0.006 0.000 0.219 71 A C 1.495 178.819 177.584 -0.433 0.000 1.169 71 A CA 1.706 53.593 52.037 -0.250 0.000 0.635 71 A CB -0.545 18.248 19.000 -0.344 0.000 0.810 71 A HN 0.771 nan 8.150 nan 0.000 0.446 72 H N -2.006 117.086 119.070 0.036 0.000 2.502 72 H HA 0.350 4.909 4.556 0.006 0.000 0.268 72 H C 0.974 176.326 175.328 0.041 0.000 1.177 72 H CA 0.005 56.073 56.048 0.033 0.000 0.961 72 H CB 0.486 30.267 29.762 0.031 0.000 1.737 72 H HN 0.115 nan 8.280 nan 0.000 0.569 73 V N 0.408 120.378 119.914 0.092 0.000 2.568 73 V HA -0.241 3.882 4.120 0.006 0.000 0.253 73 V C 1.077 177.221 176.094 0.083 0.000 1.072 73 V CA 2.110 64.471 62.300 0.101 0.000 1.084 73 V CB 0.026 31.878 31.823 0.048 0.000 0.676 73 V HN 0.588 nan 8.190 nan 0.000 0.469 74 D N -0.234 120.205 120.400 0.065 0.000 2.347 74 D HA 0.017 4.660 4.640 0.006 0.000 0.215 74 D C 0.301 176.633 176.300 0.053 0.000 0.976 74 D CA 0.681 54.712 54.000 0.051 0.000 0.884 74 D CB 0.037 40.860 40.800 0.039 0.000 0.915 74 D HN 0.493 nan 8.370 nan 0.000 0.526 75 D N -0.281 120.163 120.400 0.074 0.000 2.945 75 D HA 0.158 4.801 4.640 0.006 0.000 0.340 75 D C 1.337 177.665 176.300 0.046 0.000 1.240 75 D CA -0.106 53.925 54.000 0.052 0.000 0.749 75 D CB 0.426 41.256 40.800 0.049 0.000 1.217 75 D HN -0.020 nan 8.370 nan 0.000 0.514 76 M N 0.007 119.631 119.600 0.041 0.000 2.086 76 M HA -0.062 4.421 4.480 0.006 0.000 0.261 76 M C -0.749 175.542 176.300 -0.016 0.000 1.067 76 M CA 1.762 57.075 55.300 0.021 0.000 1.116 76 M CB -1.218 31.385 32.600 0.006 0.000 1.348 76 M HN 0.011 nan 8.290 nan 0.000 0.407 77 P HA -0.154 nan 4.420 nan 0.000 0.215 77 P C 0.662 177.946 177.300 -0.025 0.000 1.157 77 P CA 1.554 64.633 63.100 -0.034 0.000 0.874 77 P CB -0.276 31.406 31.700 -0.031 0.000 0.790 78 N N -1.001 117.687 118.700 -0.020 0.000 2.171 78 N HA -0.082 4.661 4.740 0.006 0.000 0.184 78 N C 1.757 177.237 175.510 -0.050 0.000 1.021 78 N CA 0.844 53.877 53.050 -0.028 0.000 0.854 78 N CB -0.349 38.122 38.487 -0.026 0.000 0.994 78 N HN 0.021 nan 8.380 nan 0.000 0.426 79 A N 0.786 123.566 122.820 -0.067 0.000 2.015 79 A HA -0.019 4.304 4.320 0.006 0.000 0.219 79 A C 1.586 179.134 177.584 -0.059 0.000 1.163 79 A CA 0.987 52.951 52.037 -0.121 0.000 0.646 79 A CB -0.238 18.683 19.000 -0.132 0.000 0.806 79 A HN 0.218 nan 8.150 nan 0.000 0.448 80 L N -0.766 120.440 121.223 -0.029 0.000 2.872 80 L HA 0.161 4.505 4.340 0.006 0.000 0.245 80 L C 1.990 178.860 176.870 0.001 0.000 1.211 80 L CA 0.131 54.966 54.840 -0.009 0.000 1.013 80 L CB 0.129 42.173 42.059 -0.025 0.000 1.326 80 L HN 0.340 nan 8.230 nan 0.000 0.525 81 S N 1.095 116.793 115.700 -0.004 0.000 2.359 81 S HA -0.223 4.250 4.470 0.006 0.000 0.224 81 S C 2.189 176.808 174.600 0.032 0.000 1.035 81 S CA 1.824 60.029 58.200 0.008 0.000 1.018 81 S CB 0.142 63.344 63.200 0.004 0.000 0.876 81 S HN 0.565 nan 8.310 nan 0.000 0.448 82 A N 0.460 123.303 122.820 0.040 0.000 1.969 82 A HA 0.060 4.383 4.320 0.006 0.000 0.218 82 A C 2.042 179.678 177.584 0.088 0.000 1.169 82 A CA 1.171 53.244 52.037 0.060 0.000 0.635 82 A CB -0.553 18.481 19.000 0.055 0.000 0.810 82 A HN 0.510 nan 8.150 nan 0.000 0.445 83 L N 0.440 121.725 121.223 0.104 0.000 2.131 83 L HA -0.073 4.270 4.340 0.006 0.000 0.206 83 L C 2.859 179.886 176.870 0.261 0.000 1.087 83 L CA 2.237 57.196 54.840 0.199 0.000 0.767 83 L CB -0.460 41.703 42.059 0.173 0.000 0.917 83 L HN 0.530 nan 8.230 nan 0.000 0.441 84 S N -1.869 113.897 115.700 0.110 0.000 2.402 84 S HA -0.155 4.318 4.470 0.006 0.000 0.229 84 S C 1.711 176.324 174.600 0.022 0.000 1.021 84 S CA 1.056 59.291 58.200 0.058 0.000 0.974 84 S CB -0.512 62.676 63.200 -0.020 0.000 0.800 84 S HN 0.400 nan 8.310 nan 0.000 0.484 85 D N 1.653 122.054 120.400 0.001 0.000 2.097 85 D HA -0.024 4.619 4.640 0.006 0.000 0.195 85 D C 1.926 178.177 176.300 -0.082 0.000 0.989 85 D CA 1.094 55.045 54.000 -0.082 0.000 0.827 85 D CB -0.583 40.280 40.800 0.105 0.000 0.966 85 D HN 0.393 nan 8.370 nan 0.000 0.456 86 L N 0.434 121.681 121.223 0.040 0.000 2.017 86 L HA -0.191 4.152 4.340 0.006 0.000 0.208 86 L C 2.046 178.875 176.870 -0.069 0.000 1.073 86 L CA 1.967 56.807 54.840 0.001 0.000 0.745 86 L CB -0.615 41.438 42.059 -0.010 0.000 0.894 86 L HN 0.047 nan 8.230 nan 0.000 0.432 87 H N -0.641 118.451 119.070 0.036 0.000 2.389 87 H HA 0.031 4.589 4.556 0.004 0.000 0.299 87 H C 2.165 177.465 175.328 -0.046 0.000 1.081 87 H CA 1.502 57.606 56.048 0.093 0.000 1.345 87 H CB -0.330 29.602 29.762 0.283 0.000 1.393 87 H HN 0.527 nan 8.280 nan 0.000 0.520 88 A N -0.062 122.742 122.820 -0.028 0.000 1.929 88 A HA -0.147 4.177 4.320 0.006 0.000 0.216 88 A C 1.507 178.908 177.584 -0.305 0.000 1.176 88 A CA 1.655 53.511 52.037 -0.302 0.000 0.628 88 A CB -0.401 18.387 19.000 -0.354 0.000 0.816 88 A HN 0.583 nan 8.150 nan 0.000 0.444 89 H N -2.100 116.934 119.070 -0.060 0.000 2.639 89 H HA 0.207 4.765 4.556 0.003 0.000 0.267 89 H C 1.572 176.855 175.328 -0.074 0.000 0.958 89 H CA 0.557 56.567 56.048 -0.064 0.000 1.221 89 H CB 0.516 30.261 29.762 -0.028 0.000 1.446 89 H HN 0.207 nan 8.280 nan 0.000 0.512 90 K N 0.217 120.630 120.400 0.022 0.000 2.367 90 K HA 0.222 4.545 4.320 0.006 0.000 0.198 90 K C 0.451 177.007 176.600 -0.074 0.000 1.132 90 K CA 0.203 56.477 56.287 -0.022 0.000 0.941 90 K CB 0.884 33.371 32.500 -0.021 0.000 1.052 90 K HN 0.122 nan 8.250 nan 0.000 0.507 91 L N 1.490 122.649 121.223 -0.107 0.000 2.472 91 L HA 0.384 4.727 4.340 0.006 0.000 0.256 91 L C 0.855 177.668 176.870 -0.095 0.000 1.111 91 L CA -0.566 54.209 54.840 -0.109 0.000 0.800 91 L CB 0.591 42.561 42.059 -0.148 0.000 1.286 91 L HN 0.062 nan 8.230 nan 0.000 0.479 92 R N -0.493 119.991 120.500 -0.027 0.000 2.648 92 R HA 0.327 4.670 4.340 0.006 0.000 0.341 92 R C -1.588 174.782 176.300 0.118 0.000 1.154 92 R CA -0.400 55.703 56.100 0.005 0.000 1.228 92 R CB -0.281 30.031 30.300 0.021 0.000 1.311 92 R HN 0.268 nan 8.270 nan 0.000 0.659 93 V N 1.841 121.770 119.914 0.026 0.000 2.415 93 V HA 0.024 4.148 4.120 0.006 0.000 0.267 93 V C 0.407 176.643 176.094 0.237 0.000 1.042 93 V CA -0.140 62.090 62.300 -0.116 0.000 1.000 93 V CB 0.697 32.410 31.823 -0.184 0.000 1.015 93 V HN 0.398 nan 8.190 nan 0.000 0.478 94 D N 6.320 126.839 120.400 0.199 0.000 2.449 94 D HA 0.082 4.726 4.640 0.006 0.000 0.236 94 D C -1.527 174.934 176.300 0.269 0.000 1.149 94 D CA -0.947 53.200 54.000 0.246 0.000 0.878 94 D CB 1.336 42.243 40.800 0.178 0.000 1.198 94 D HN 0.279 nan 8.370 nan 0.000 0.446 95 P HA -0.151 nan 4.420 nan 0.000 0.221 95 P C 1.337 178.743 177.300 0.177 0.000 1.145 95 P CA 0.315 63.516 63.100 0.169 0.000 0.795 95 P CB 0.170 31.828 31.700 -0.070 0.000 0.775 96 V N 0.215 120.191 119.914 0.103 0.000 2.469 96 V HA -0.259 3.865 4.120 0.006 0.000 0.251 96 V C 1.865 177.973 176.094 0.024 0.000 1.064 96 V CA 1.966 64.293 62.300 0.044 0.000 1.066 96 V CB -0.951 30.887 31.823 0.025 0.000 0.667 96 V HN 0.166 nan 8.190 nan 0.000 0.461 97 N N -0.339 118.381 118.700 0.035 0.000 2.223 97 N HA -0.142 4.602 4.740 0.006 0.000 0.185 97 N C 1.683 177.108 175.510 -0.141 0.000 1.016 97 N CA 1.703 54.709 53.050 -0.074 0.000 0.863 97 N CB -0.358 38.047 38.487 -0.137 0.000 0.983 97 N HN 0.542 nan 8.380 nan 0.000 0.429 98 F N 1.931 121.836 119.950 -0.075 0.000 2.171 98 F HA -0.076 4.451 4.527 0.001 0.000 0.300 98 F C 2.358 178.106 175.800 -0.088 0.000 1.090 98 F CA 1.038 58.984 58.000 -0.090 0.000 1.293 98 F CB -0.191 38.728 39.000 -0.134 0.000 1.013 98 F HN -0.060 nan 8.300 nan 0.000 0.486 99 K N 0.266 120.707 120.400 0.067 0.000 2.057 99 K HA -0.133 4.191 4.320 0.006 0.000 0.207 99 K C 2.037 178.604 176.600 -0.055 0.000 1.049 99 K CA 1.301 57.586 56.287 -0.003 0.000 0.931 99 K CB -0.452 32.020 32.500 -0.045 0.000 0.714 99 K HN 0.285 nan 8.250 nan 0.000 0.440 100 L N 0.524 121.650 121.223 -0.161 0.000 2.017 100 L HA -0.188 4.155 4.340 0.006 0.000 0.208 100 L C 2.457 179.302 176.870 -0.042 0.000 1.073 100 L CA 0.656 55.323 54.840 -0.288 0.000 0.745 100 L CB -0.492 41.286 42.059 -0.468 0.000 0.894 100 L HN 0.159 nan 8.230 nan 0.000 0.432 101 L N -0.459 120.738 121.223 -0.043 0.000 2.083 101 L HA -0.145 4.199 4.340 0.006 0.000 0.209 101 L C 2.586 179.473 176.870 0.027 0.000 1.083 101 L CA 1.632 56.463 54.840 -0.016 0.000 0.752 101 L CB -0.445 41.568 42.059 -0.077 0.000 0.899 101 L HN 0.089 nan 8.230 nan 0.000 0.433 102 S N -1.383 114.344 115.700 0.045 0.000 2.368 102 S HA -0.267 4.206 4.470 0.006 0.000 0.225 102 S C 1.937 176.609 174.600 0.119 0.000 1.030 102 S CA 1.434 59.676 58.200 0.071 0.000 0.999 102 S CB -0.625 62.613 63.200 0.064 0.000 0.844 102 S HN 0.749 nan 8.310 nan 0.000 0.459 103 H N 0.649 119.747 119.070 0.046 0.000 2.353 103 H HA -0.049 4.510 4.556 0.006 0.000 0.300 103 H C 2.051 177.435 175.328 0.094 0.000 1.090 103 H CA 1.711 57.809 56.048 0.084 0.000 1.327 103 H CB -0.711 29.104 29.762 0.087 0.000 1.383 103 H HN 0.369 nan 8.280 nan 0.000 0.508 104 C N 0.004 119.311 119.300 0.012 0.000 2.435 104 C HA -0.013 4.450 4.460 0.006 0.000 0.279 104 C C 2.902 177.850 174.990 -0.070 0.000 1.321 104 C CA 0.681 59.659 59.018 -0.066 0.000 1.752 104 C CB -1.079 26.685 27.740 0.039 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N 0.061 121.283 121.223 -0.001 0.000 2.093 105 L HA -0.109 4.234 4.340 0.006 0.000 0.208 105 L C 2.535 179.423 176.870 0.031 0.000 1.085 105 L CA 1.183 56.054 54.840 0.052 0.000 0.755 105 L CB -0.465 41.663 42.059 0.114 0.000 0.904 105 L HN 0.362 nan 8.230 nan 0.000 0.435 106 L N -1.135 120.094 121.223 0.009 0.000 2.046 106 L HA -0.193 4.151 4.340 0.006 0.000 0.208 106 L C 2.501 179.225 176.870 -0.242 0.000 1.077 106 L CA 0.840 55.683 54.840 0.004 0.000 0.747 106 L CB -0.402 41.704 42.059 0.078 0.000 0.896 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.537 119.197 119.914 -0.299 0.000 2.343 107 V HA -0.283 3.840 4.120 0.006 0.000 0.247 107 V C 2.544 178.445 176.094 -0.322 0.000 1.051 107 V CA 2.304 64.389 62.300 -0.359 0.000 1.036 107 V CB -0.693 30.920 31.823 -0.350 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.534 114.958 114.554 -0.217 0.000 2.684 108 T HA -0.160 4.193 4.350 0.006 0.000 0.267 108 T C 1.891 176.441 174.700 -0.250 0.000 1.036 108 T CA 1.654 63.645 62.100 -0.182 0.000 1.148 108 T CB -0.324 68.489 68.868 -0.092 0.000 0.863 108 T HN 0.297 nan 8.240 nan 0.000 0.436 109 L N 0.731 121.827 121.223 -0.210 0.000 2.046 109 L HA -0.104 4.239 4.340 0.006 0.000 0.208 109 L C 3.094 179.733 176.870 -0.384 0.000 1.077 109 L CA 1.240 55.973 54.840 -0.178 0.000 0.747 109 L CB -0.761 41.334 42.059 0.061 0.000 0.896 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N 0.145 122.485 122.820 -0.802 0.000 1.908 110 A HA -0.195 4.128 4.320 0.006 0.000 0.218 110 A C 2.476 179.734 177.584 -0.544 0.000 1.181 110 A CA 1.886 53.242 52.037 -1.135 0.000 0.627 110 A CB -0.679 17.449 19.000 -1.455 0.000 0.818 110 A HN 0.418 nan 8.150 nan 0.000 0.445 111 A N -2.217 120.329 122.820 -0.456 0.000 2.066 111 A HA -0.076 4.248 4.320 0.006 0.000 0.218 111 A C 1.929 179.218 177.584 -0.493 0.000 1.157 111 A CA 1.331 53.112 52.037 -0.426 0.000 0.670 111 A CB -0.572 18.166 19.000 -0.435 0.000 0.804 111 A HN 0.678 nan 8.150 nan 0.000 0.453 112 H N -1.470 117.377 119.070 -0.371 0.000 2.750 112 H HA 0.306 4.865 4.556 0.005 0.000 0.263 112 H C -0.163 175.048 175.328 -0.196 0.000 0.964 112 H CA 0.352 56.194 56.048 -0.342 0.000 1.205 112 H CB 0.433 29.791 29.762 -0.673 0.000 1.454 112 H HN 0.317 nan 8.280 nan 0.000 0.503 113 L N 2.868 124.062 121.223 -0.050 0.000 2.679 113 L HA 0.220 4.563 4.340 0.006 0.000 0.238 113 L C -1.728 175.162 176.870 0.034 0.000 1.330 113 L CA -1.487 53.365 54.840 0.021 0.000 0.935 113 L CB 1.213 43.321 42.059 0.081 0.000 1.243 113 L HN -0.084 nan 8.230 nan 0.000 0.484 114 P HA -0.263 nan 4.420 nan 0.000 0.213 114 P C 1.569 178.907 177.300 0.064 0.000 1.170 114 P CA 1.844 64.956 63.100 0.019 0.000 0.902 114 P CB 0.420 32.113 31.700 -0.011 0.000 0.789 115 A N -0.158 122.691 122.820 0.050 0.000 1.972 115 A HA -0.202 4.121 4.320 0.006 0.000 0.219 115 A C 2.033 179.661 177.584 0.073 0.000 1.169 115 A CA 1.968 54.037 52.037 0.053 0.000 0.635 115 A CB -1.115 17.907 19.000 0.037 0.000 0.810 115 A HN 0.187 nan 8.150 nan 0.000 0.446 116 E N -1.658 118.600 120.200 0.097 0.000 2.318 116 E HA 0.123 4.476 4.350 0.006 0.000 0.193 116 E C 0.298 176.989 176.600 0.151 0.000 0.998 116 E CA -0.029 56.435 56.400 0.107 0.000 0.859 116 E CB -0.111 29.653 29.700 0.106 0.000 0.812 116 E HN 0.523 nan 8.360 nan 0.000 0.492 117 F N 2.919 122.881 119.950 0.020 0.000 2.666 117 F HA 0.084 4.614 4.527 0.005 0.000 0.362 117 F C 0.456 176.285 175.800 0.049 0.000 1.190 117 F CA -0.401 57.615 58.000 0.025 0.000 1.328 117 F CB -0.701 38.290 39.000 -0.016 0.000 1.682 117 F HN -0.171 nan 8.300 nan 0.000 0.623 118 T N 0.465 114.992 114.554 -0.045 0.000 2.754 118 T HA 0.230 4.583 4.350 0.006 0.000 0.286 118 T C -1.524 173.096 174.700 -0.135 0.000 0.997 118 T CA -1.477 60.594 62.100 -0.048 0.000 0.982 118 T CB 1.037 69.889 68.868 -0.026 0.000 1.027 118 T HN 0.084 nan 8.240 nan 0.000 0.529 119 P HA -0.045 nan 4.420 nan 0.000 0.215 119 P C 1.694 178.921 177.300 -0.122 0.000 1.157 119 P CA 1.642 64.689 63.100 -0.089 0.000 0.868 119 P CB -0.363 31.305 31.700 -0.053 0.000 0.788 120 A N -0.819 121.950 122.820 -0.086 0.000 1.930 120 A HA -0.134 4.189 4.320 0.006 0.000 0.217 120 A C 2.326 179.863 177.584 -0.079 0.000 1.175 120 A CA 1.674 53.667 52.037 -0.074 0.000 0.627 120 A CB -1.627 17.345 19.000 -0.046 0.000 0.815 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.622 119.232 119.914 -0.100 0.000 2.453 121 V HA -0.251 3.872 4.120 0.006 0.000 0.247 121 V C 2.377 178.381 176.094 -0.150 0.000 1.048 121 V CA 2.107 64.349 62.300 -0.097 0.000 1.049 121 V CB -1.002 30.777 31.823 -0.073 0.000 0.672 121 V HN 0.864 nan 8.190 nan 0.000 0.457 122 H N 0.385 119.151 119.070 -0.507 0.000 2.319 122 H HA -0.199 4.360 4.556 0.005 0.000 0.299 122 H C 2.258 177.464 175.328 -0.202 0.000 1.092 122 H CA 1.540 57.212 56.048 -0.627 0.000 1.302 122 H CB 0.086 29.352 29.762 -0.827 0.000 1.373 122 H HN 0.409 nan 8.280 nan 0.000 0.497 123 A N 0.190 122.966 122.820 -0.074 0.000 1.902 123 A HA -0.180 4.143 4.320 0.006 0.000 0.217 123 A C 2.605 180.200 177.584 0.019 0.000 1.181 123 A CA 1.826 53.825 52.037 -0.065 0.000 0.623 123 A CB -0.830 18.111 19.000 -0.099 0.000 0.818 123 A HN 0.512 nan 8.150 nan 0.000 0.443 124 S N -0.174 115.535 115.700 0.015 0.000 2.368 124 S HA -0.101 4.372 4.470 0.006 0.000 0.225 124 S C 1.848 176.516 174.600 0.113 0.000 1.030 124 S CA 1.472 59.699 58.200 0.044 0.000 0.999 124 S CB -0.469 62.739 63.200 0.013 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 1.080 122.380 121.223 0.128 0.000 2.017 125 L HA -0.170 4.174 4.340 0.006 0.000 0.208 125 L C 2.418 179.440 176.870 0.253 0.000 1.073 125 L CA 1.479 56.452 54.840 0.221 0.000 0.745 125 L CB -0.563 41.641 42.059 0.242 0.000 0.894 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 D N 0.123 120.652 120.400 0.216 0.000 2.104 126 D HA -0.198 4.445 4.640 0.006 0.000 0.194 126 D C 2.183 178.554 176.300 0.119 0.000 0.994 126 D CA 1.384 55.494 54.000 0.184 0.000 0.830 126 D CB 0.135 41.049 40.800 0.190 0.000 0.959 126 D HN 0.091 nan 8.370 nan 0.000 0.452 127 K N -0.894 119.568 120.400 0.104 0.000 2.057 127 K HA -0.145 4.179 4.320 0.006 0.000 0.207 127 K C 2.084 178.734 176.600 0.084 0.000 1.049 127 K CA 0.980 57.309 56.287 0.070 0.000 0.931 127 K CB -0.352 32.185 32.500 0.062 0.000 0.714 127 K HN 0.203 nan 8.250 nan 0.000 0.440 128 F N 1.742 121.687 119.950 -0.008 0.000 2.134 128 F HA -0.144 4.388 4.527 0.008 0.000 0.299 128 F C 1.638 177.411 175.800 -0.045 0.000 1.097 128 F CA 1.302 59.282 58.000 -0.032 0.000 1.264 128 F CB -0.195 38.784 39.000 -0.035 0.000 1.001 128 F HN -0.110 nan 8.300 nan 0.000 0.479 129 L N -0.140 120.983 121.223 -0.167 0.000 2.156 129 L HA -0.100 4.243 4.340 0.006 0.000 0.208 129 L C 2.769 179.509 176.870 -0.216 0.000 1.095 129 L CA 0.954 55.628 54.840 -0.277 0.000 0.770 129 L CB -1.139 40.895 42.059 -0.042 0.000 0.914 129 L HN 0.243 nan 8.230 nan 0.000 0.439 130 A N -0.901 121.847 122.820 -0.121 0.000 1.930 130 A HA -0.205 4.118 4.320 0.006 0.000 0.217 130 A C 2.548 180.029 177.584 -0.172 0.000 1.175 130 A CA 1.905 53.876 52.037 -0.111 0.000 0.627 130 A CB -0.586 18.379 19.000 -0.058 0.000 0.815 130 A HN 0.333 nan 8.150 nan 0.000 0.443 131 S N -0.637 114.949 115.700 -0.190 0.000 2.383 131 S HA -0.112 4.361 4.470 0.006 0.000 0.227 131 S C 1.903 176.339 174.600 -0.272 0.000 1.026 131 S CA 1.536 59.619 58.200 -0.196 0.000 0.981 131 S CB -0.436 62.685 63.200 -0.132 0.000 0.818 131 S HN 0.284 nan 8.310 nan 0.000 0.472 132 V N 1.371 121.040 119.914 -0.408 0.000 2.295 132 V HA -0.118 4.005 4.120 0.006 0.000 0.246 132 V C 2.650 178.552 176.094 -0.319 0.000 1.049 132 V CA 2.125 64.186 62.300 -0.399 0.000 1.024 132 V CB -1.049 30.454 31.823 -0.534 0.000 0.648 132 V HN 0.476 nan 8.190 nan 0.000 0.447 133 S N -0.295 115.227 115.700 -0.298 0.000 2.370 133 S HA -0.241 4.232 4.470 0.006 0.000 0.226 133 S C 2.085 176.365 174.600 -0.533 0.000 1.033 133 S CA 2.118 60.086 58.200 -0.387 0.000 1.011 133 S CB -0.481 62.595 63.200 -0.207 0.000 0.852 133 S HN 0.685 nan 8.310 nan 0.000 0.457 134 T N 1.965 116.301 114.554 -0.363 0.000 2.746 134 T HA -0.058 4.295 4.350 0.006 0.000 0.267 134 T C 1.934 176.442 174.700 -0.321 0.000 1.039 134 T CA 1.227 63.130 62.100 -0.328 0.000 1.142 134 T CB -0.402 68.335 68.868 -0.218 0.000 0.866 134 T HN 0.187 nan 8.240 nan 0.000 0.444 135 V N 1.611 121.361 119.914 -0.272 0.000 2.343 135 V HA -0.109 4.014 4.120 0.006 0.000 0.247 135 V C 2.423 178.363 176.094 -0.258 0.000 1.051 135 V CA 1.463 63.632 62.300 -0.218 0.000 1.036 135 V CB -0.644 31.078 31.823 -0.167 0.000 0.654 135 V HN 0.466 nan 8.190 nan 0.000 0.451 136 L N 0.593 121.599 121.223 -0.361 0.000 2.362 136 L HA -0.098 4.245 4.340 0.006 0.000 0.219 136 L C 2.212 178.799 176.870 -0.472 0.000 1.134 136 L CA 1.770 56.371 54.840 -0.397 0.000 0.807 136 L CB -0.739 41.026 42.059 -0.489 0.000 0.927 136 L HN 0.595 nan 8.230 nan 0.000 0.447 137 T N -5.694 108.454 114.554 -0.678 0.000 3.054 137 T HA 0.031 4.384 4.350 0.006 0.000 0.255 137 T C 1.770 176.174 174.700 -0.493 0.000 1.035 137 T CA 0.395 61.926 62.100 -0.950 0.000 0.941 137 T CB 0.162 68.281 68.868 -1.250 0.000 1.026 137 T HN 0.292 nan 8.240 nan 0.000 0.533 138 S N 2.146 117.677 115.700 -0.281 0.000 2.442 138 S HA -0.022 4.451 4.470 0.006 0.000 0.236 138 S C 1.572 176.141 174.600 -0.053 0.000 1.007 138 S CA 0.458 58.564 58.200 -0.156 0.000 0.965 138 S CB -0.468 62.656 63.200 -0.128 0.000 0.773 138 S HN 0.575 nan 8.310 nan 0.000 0.504 139 K N -0.593 119.810 120.400 0.006 0.000 2.399 139 K HA 0.267 4.591 4.320 0.006 0.000 0.204 139 K C 0.474 177.152 176.600 0.131 0.000 1.023 139 K CA -0.258 56.056 56.287 0.045 0.000 1.127 139 K CB 0.002 32.487 32.500 -0.025 0.000 0.856 139 K HN 0.213 nan 8.250 nan 0.000 0.514 140 Y N 2.043 122.297 120.300 -0.076 0.000 2.256 140 Y HA -0.190 4.363 4.550 0.005 0.000 0.288 140 Y C 1.101 176.999 175.900 -0.003 0.000 1.155 140 Y CA 0.943 59.017 58.100 -0.042 0.000 1.203 140 Y CB -0.034 38.399 38.460 -0.044 0.000 0.980 140 Y HN 0.146 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.594 120.500 0.157 0.000 2.786 141 R HA 0.000 4.343 4.340 0.006 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535