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 1y83_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH 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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 5.072 126.313 121.223 0.029 0.000 2.418 2 L HA 0.455 4.799 4.340 0.007 0.000 0.274 2 L C 0.945 177.830 176.870 0.025 0.000 1.135 2 L CA 0.356 55.221 54.840 0.041 0.000 0.870 2 L CB 1.322 43.425 42.059 0.074 0.000 1.154 2 L HN 0.864 nan 8.230 nan 0.000 0.462 3 S N 3.319 119.030 115.700 0.018 0.000 2.655 3 S HA 0.364 4.838 4.470 0.007 0.000 0.265 3 S C -1.869 172.735 174.600 0.007 0.000 1.240 3 S CA -1.182 57.023 58.200 0.009 0.000 0.986 3 S CB 1.149 64.351 63.200 0.005 0.000 0.985 3 S HN 0.395 nan 8.310 nan 0.000 0.562 4 P HA 0.056 nan 4.420 nan 0.000 0.217 4 P C 1.503 178.801 177.300 -0.004 0.000 1.150 4 P CA 1.629 64.728 63.100 -0.001 0.000 0.832 4 P CB -0.263 31.436 31.700 -0.002 0.000 0.787 5 A N 0.085 122.902 122.820 -0.004 0.000 1.877 5 A HA -0.227 4.097 4.320 0.007 0.000 0.216 5 A C 2.064 179.643 177.584 -0.008 0.000 1.186 5 A CA 2.017 54.050 52.037 -0.007 0.000 0.620 5 A CB -1.490 17.506 19.000 -0.007 0.000 0.822 5 A HN 0.074 nan 8.150 nan 0.000 0.443 6 D N -0.012 120.387 120.400 -0.002 0.000 2.106 6 D HA -0.164 4.480 4.640 0.007 0.000 0.191 6 D C 1.952 178.241 176.300 -0.017 0.000 0.997 6 D CA 1.695 55.697 54.000 0.002 0.000 0.834 6 D CB -0.294 40.519 40.800 0.023 0.000 0.956 6 D HN 0.543 nan 8.370 nan 0.000 0.448 7 K N -0.001 120.389 120.400 -0.016 0.000 2.097 7 K HA -0.066 4.258 4.320 0.007 0.000 0.206 7 K C 2.212 178.780 176.600 -0.053 0.000 1.049 7 K CA 1.113 57.376 56.287 -0.040 0.000 0.933 7 K CB -0.223 32.266 32.500 -0.018 0.000 0.717 7 K HN 0.054 nan 8.250 nan 0.000 0.442 8 T N 1.541 116.077 114.554 -0.031 0.000 2.708 8 T HA -0.101 4.253 4.350 0.007 0.000 0.266 8 T C 1.593 176.278 174.700 -0.024 0.000 1.037 8 T CA 1.401 63.487 62.100 -0.024 0.000 1.146 8 T CB -0.277 68.582 68.868 -0.014 0.000 0.865 8 T HN 0.192 nan 8.240 nan 0.000 0.435 9 N N 0.973 119.659 118.700 -0.023 0.000 2.069 9 N HA -0.084 4.660 4.740 0.007 0.000 0.191 9 N C 1.974 177.471 175.510 -0.022 0.000 1.031 9 N CA 0.851 53.892 53.050 -0.016 0.000 0.852 9 N CB -0.957 37.522 38.487 -0.013 0.000 1.018 9 N HN 0.183 nan 8.380 nan 0.000 0.423 10 V N 1.500 121.367 119.914 -0.079 0.000 2.295 10 V HA -0.221 3.903 4.120 0.007 0.000 0.246 10 V C 2.163 178.197 176.094 -0.100 0.000 1.049 10 V CA 1.589 63.785 62.300 -0.175 0.000 1.024 10 V CB -0.399 31.145 31.823 -0.464 0.000 0.648 10 V HN 0.331 nan 8.190 nan 0.000 0.447 11 K N 0.069 120.415 120.400 -0.089 0.000 2.103 11 K HA -0.149 4.175 4.320 0.007 0.000 0.207 11 K C 2.290 178.915 176.600 0.041 0.000 1.048 11 K CA 1.457 57.733 56.287 -0.018 0.000 0.930 11 K CB -0.436 32.047 32.500 -0.030 0.000 0.716 11 K HN 0.490 nan 8.250 nan 0.000 0.444 12 A N 1.688 124.523 122.820 0.026 0.000 1.845 12 A HA -0.163 4.161 4.320 0.007 0.000 0.215 12 A C 2.434 180.056 177.584 0.064 0.000 1.195 12 A CA 2.025 54.084 52.037 0.037 0.000 0.616 12 A CB -1.016 17.998 19.000 0.024 0.000 0.832 12 A HN 0.330 nan 8.150 nan 0.000 0.443 13 A N -1.784 121.089 122.820 0.087 0.000 1.892 13 A HA -0.242 4.082 4.320 0.007 0.000 0.218 13 A C 2.171 179.847 177.584 0.153 0.000 1.188 13 A CA 1.557 53.672 52.037 0.130 0.000 0.631 13 A CB -0.969 18.133 19.000 0.169 0.000 0.822 13 A HN 0.841 nan 8.150 nan 0.000 0.447 14 W N 0.554 121.848 121.300 -0.009 0.000 2.467 14 W HA -0.076 4.589 4.660 0.008 0.000 0.275 14 W C 2.116 178.637 176.519 0.003 0.000 1.239 14 W CA 1.128 58.472 57.345 -0.002 0.000 1.266 14 W CB -0.306 29.122 29.460 -0.052 0.000 1.112 14 W HN 0.421 nan 8.180 nan 0.000 0.576 15 G N 0.944 109.797 108.800 0.088 0.000 2.440 15 G HA2 -0.280 3.684 3.960 0.007 0.000 0.218 15 G HA3 -0.280 3.684 3.960 0.007 0.000 0.218 15 G C 1.589 176.460 174.900 -0.048 0.000 1.154 15 G CA 0.735 45.847 45.100 0.020 0.000 0.767 15 G HN 0.050 nan 8.290 nan 0.000 0.552 16 K N 0.322 120.698 120.400 -0.040 0.000 2.217 16 K HA 0.072 4.396 4.320 0.007 0.000 0.202 16 K C 2.595 179.140 176.600 -0.093 0.000 1.051 16 K CA 0.366 56.632 56.287 -0.035 0.000 0.952 16 K CB -0.547 31.960 32.500 0.012 0.000 0.736 16 K HN 0.286 nan 8.250 nan 0.000 0.453 17 V N 0.869 120.635 119.914 -0.248 0.000 2.287 17 V HA -0.226 3.898 4.120 0.007 0.000 0.248 17 V C 1.830 177.703 176.094 -0.367 0.000 1.053 17 V CA 1.897 63.943 62.300 -0.423 0.000 1.027 17 V CB -1.238 29.975 31.823 -1.016 0.000 0.646 17 V HN 0.594 nan 8.190 nan 0.000 0.447 18 G N 0.082 108.674 108.800 -0.346 0.000 2.652 18 G HA2 -0.349 3.615 3.960 0.007 0.000 0.318 18 G HA3 -0.349 3.615 3.960 0.007 0.000 0.318 18 G C 1.056 175.763 174.900 -0.322 0.000 1.295 18 G CA 0.728 45.677 45.100 -0.251 0.000 0.999 18 G HN 1.291 nan 8.290 nan 0.000 0.548 19 A N -0.730 121.872 122.820 -0.363 0.000 2.259 19 A HA 0.119 4.443 4.320 0.007 0.000 0.212 19 A C 1.655 178.869 177.584 -0.616 0.000 1.178 19 A CA 2.010 53.786 52.037 -0.435 0.000 0.734 19 A CB -0.550 18.206 19.000 -0.407 0.000 0.774 19 A HN 0.713 nan 8.150 nan 0.000 0.481 20 H N -1.467 117.324 119.070 -0.466 0.000 2.575 20 H HA 0.289 4.849 4.556 0.007 0.000 0.267 20 H C 2.292 177.082 175.328 -0.897 0.000 0.966 20 H CA 0.600 56.205 56.048 -0.737 0.000 1.165 20 H CB -0.108 28.957 29.762 -1.162 0.000 1.433 20 H HN 0.536 nan 8.280 nan 0.000 0.544 21 A N 1.343 123.825 122.820 -0.563 0.000 1.903 21 A HA -0.207 4.117 4.320 0.007 0.000 0.219 21 A C 2.756 180.259 177.584 -0.136 0.000 1.191 21 A CA 1.970 53.789 52.037 -0.363 0.000 0.638 21 A CB -1.253 17.661 19.000 -0.144 0.000 0.823 21 A HN 0.463 nan 8.150 nan 0.000 0.451 22 G N -0.348 108.386 108.800 -0.110 0.000 2.440 22 G HA2 -0.224 3.740 3.960 0.007 0.000 0.218 22 G HA3 -0.224 3.740 3.960 0.007 0.000 0.218 22 G C 1.384 176.278 174.900 -0.010 0.000 1.154 22 G CA 1.072 46.152 45.100 -0.033 0.000 0.767 22 G HN 0.745 nan 8.290 nan 0.000 0.552 23 E N -0.349 119.820 120.200 -0.050 0.000 2.107 23 E HA -0.098 4.256 4.350 0.007 0.000 0.191 23 E C 2.197 178.901 176.600 0.173 0.000 0.982 23 E CA 0.820 57.248 56.400 0.046 0.000 0.809 23 E CB -0.233 29.506 29.700 0.065 0.000 0.756 23 E HN 0.491 nan 8.360 nan 0.000 0.459 24 Y N 1.139 121.382 120.300 -0.094 0.000 2.263 24 Y HA 0.033 4.587 4.550 0.007 0.000 0.292 24 Y C 2.603 178.500 175.900 -0.006 0.000 1.130 24 Y CA 0.722 58.759 58.100 -0.106 0.000 1.179 24 Y CB -1.298 37.059 38.460 -0.172 0.000 0.998 24 Y HN 0.081 nan 8.280 nan 0.000 0.532 25 G N 0.120 109.027 108.800 0.177 0.000 2.480 25 G HA2 -0.249 3.715 3.960 0.007 0.000 0.216 25 G HA3 -0.249 3.715 3.960 0.007 0.000 0.216 25 G C 2.008 176.957 174.900 0.082 0.000 1.200 25 G CA 1.598 46.773 45.100 0.125 0.000 0.782 25 G HN 0.440 nan 8.290 nan 0.000 0.554 26 A N 0.532 123.401 122.820 0.083 0.000 1.908 26 A HA -0.091 4.233 4.320 0.007 0.000 0.218 26 A C 2.189 179.819 177.584 0.076 0.000 1.181 26 A CA 2.165 54.250 52.037 0.080 0.000 0.627 26 A CB -0.502 18.543 19.000 0.074 0.000 0.818 26 A HN 0.525 nan 8.150 nan 0.000 0.445 27 E N -0.302 119.953 120.200 0.091 0.000 2.072 27 E HA -0.086 4.268 4.350 0.007 0.000 0.191 27 E C 2.117 178.734 176.600 0.029 0.000 0.985 27 E CA 0.907 57.355 56.400 0.079 0.000 0.801 27 E CB -0.238 29.516 29.700 0.090 0.000 0.750 27 E HN 0.544 nan 8.360 nan 0.000 0.452 28 A N 0.891 123.723 122.820 0.021 0.000 1.930 28 A HA -0.123 4.201 4.320 0.007 0.000 0.217 28 A C 2.147 179.669 177.584 -0.102 0.000 1.175 28 A CA 0.923 52.949 52.037 -0.018 0.000 0.627 28 A CB -0.512 18.499 19.000 0.018 0.000 0.815 28 A HN 0.279 nan 8.150 nan 0.000 0.443 29 L N -0.910 120.229 121.223 -0.141 0.000 2.027 29 L HA -0.188 4.156 4.340 0.007 0.000 0.206 29 L C 2.674 179.236 176.870 -0.513 0.000 1.074 29 L CA 1.801 56.391 54.840 -0.416 0.000 0.745 29 L CB -0.536 41.359 42.059 -0.273 0.000 0.898 29 L HN 0.556 nan 8.230 nan 0.000 0.433 30 E N 0.493 120.620 120.200 -0.122 0.000 2.085 30 E HA -0.264 4.090 4.350 0.007 0.000 0.194 30 E C 2.349 178.957 176.600 0.014 0.000 0.994 30 E CA 1.336 57.775 56.400 0.064 0.000 0.801 30 E CB 0.090 29.885 29.700 0.158 0.000 0.743 30 E HN 0.374 nan 8.360 nan 0.000 0.453 31 R N -0.137 120.342 120.500 -0.034 0.000 2.092 31 R HA -0.095 4.249 4.340 0.007 0.000 0.231 31 R C 2.525 178.820 176.300 -0.008 0.000 1.119 31 R CA 1.545 57.631 56.100 -0.023 0.000 0.970 31 R CB -0.271 30.013 30.300 -0.027 0.000 0.864 31 R HN 0.321 nan 8.270 nan 0.000 0.440 32 M N 0.012 119.569 119.600 -0.072 0.000 2.086 32 M HA -0.158 4.326 4.480 0.007 0.000 0.261 32 M C 1.334 177.677 176.300 0.071 0.000 1.067 32 M CA 1.745 57.059 55.300 0.023 0.000 1.116 32 M CB -0.015 32.477 32.600 -0.180 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.698 120.699 119.950 0.084 0.000 2.126 33 F HA -0.200 4.331 4.527 0.006 0.000 0.299 33 F C 2.133 177.956 175.800 0.039 0.000 1.096 33 F CA 1.301 59.334 58.000 0.055 0.000 1.255 33 F CB -1.197 37.809 39.000 0.009 0.000 0.997 33 F HN 0.151 nan 8.300 nan 0.000 0.479 34 L N -1.317 120.011 121.223 0.175 0.000 2.072 34 L HA -0.144 4.201 4.340 0.007 0.000 0.205 34 L C 2.365 179.202 176.870 -0.056 0.000 1.079 34 L CA 1.223 56.098 54.840 0.058 0.000 0.752 34 L CB -0.672 41.405 42.059 0.030 0.000 0.906 34 L HN 0.033 nan 8.230 nan 0.000 0.436 35 S N -0.901 114.692 115.700 -0.178 0.000 2.425 35 S HA 0.064 4.538 4.470 0.007 0.000 0.225 35 S C 0.371 174.546 174.600 -0.707 0.000 1.024 35 S CA 0.676 58.542 58.200 -0.557 0.000 0.951 35 S CB 0.063 62.678 63.200 -0.976 0.000 0.796 35 S HN 0.203 nan 8.310 nan 0.000 0.498 36 F N 1.441 121.444 119.950 0.087 0.000 2.660 36 F HA 0.366 4.897 4.527 0.007 0.000 0.352 36 F C -2.109 173.773 175.800 0.135 0.000 1.257 36 F CA -2.121 55.936 58.000 0.095 0.000 1.200 36 F CB 1.283 40.333 39.000 0.083 0.000 1.473 36 F HN -0.044 nan 8.300 nan 0.000 0.561 37 P HA -0.150 nan 4.420 nan 0.000 0.228 37 P C 1.565 178.984 177.300 0.197 0.000 1.151 37 P CA 1.343 64.558 63.100 0.193 0.000 0.770 37 P CB -0.194 31.573 31.700 0.112 0.000 0.786 38 T N -2.832 111.848 114.554 0.209 0.000 2.962 38 T HA -0.130 4.224 4.350 0.007 0.000 0.270 38 T C 1.754 176.599 174.700 0.243 0.000 1.088 38 T CA 1.903 64.110 62.100 0.179 0.000 1.127 38 T CB -1.732 67.234 68.868 0.162 0.000 0.883 38 T HN 0.255 nan 8.240 nan 0.000 0.493 39 T N 0.089 114.849 114.554 0.343 0.000 2.962 39 T HA 0.046 4.400 4.350 0.007 0.000 0.270 39 T C 1.794 176.846 174.700 0.588 0.000 1.088 39 T CA 0.602 62.992 62.100 0.484 0.000 1.127 39 T CB -0.465 68.648 68.868 0.408 0.000 0.883 39 T HN 0.464 nan 8.240 nan 0.000 0.493 40 K N 1.349 121.986 120.400 0.394 0.000 2.283 40 K HA -0.060 4.264 4.320 0.007 0.000 0.202 40 K C 2.637 179.329 176.600 0.154 0.000 1.048 40 K CA 1.529 57.943 56.287 0.213 0.000 0.948 40 K CB -0.507 32.012 32.500 0.032 0.000 0.742 40 K HN 0.692 nan 8.250 nan 0.000 0.458 41 T N -1.537 113.055 114.554 0.063 0.000 2.929 41 T HA -0.177 4.177 4.350 0.007 0.000 0.271 41 T C 1.482 176.005 174.700 -0.294 0.000 1.085 41 T CA 0.986 62.987 62.100 -0.163 0.000 1.125 41 T CB -0.329 68.362 68.868 -0.295 0.000 0.874 41 T HN 0.212 nan 8.240 nan 0.000 0.494 42 Y N -0.070 120.248 120.300 0.030 0.000 2.466 42 Y HA 0.431 4.985 4.550 0.007 0.000 0.272 42 Y C 0.433 176.030 175.900 -0.505 0.000 1.169 42 Y CA -0.863 57.088 58.100 -0.250 0.000 1.285 42 Y CB 0.101 38.326 38.460 -0.390 0.000 1.078 42 Y HN 0.251 nan 8.280 nan 0.000 0.523 43 F N -0.078 119.852 119.950 -0.033 0.000 2.749 43 F HA 0.329 4.860 4.527 0.007 0.000 0.380 43 F C -1.702 174.038 175.800 -0.100 0.000 1.365 43 F CA -2.192 55.661 58.000 -0.245 0.000 1.186 43 F CB 0.458 39.098 39.000 -0.600 0.000 1.080 43 F HN -0.130 nan 8.300 nan 0.000 0.513 44 P HA -0.220 nan 4.420 nan 0.000 0.219 44 P C 1.110 178.534 177.300 0.207 0.000 1.146 44 P CA 1.736 64.917 63.100 0.136 0.000 0.808 44 P CB -0.129 31.615 31.700 0.073 0.000 0.779 45 H N -2.626 116.509 119.070 0.108 0.000 2.539 45 H HA 0.249 4.809 4.556 0.006 0.000 0.267 45 H C 0.494 176.035 175.328 0.355 0.000 0.982 45 H CA -0.660 55.496 56.048 0.180 0.000 1.146 45 H CB -1.236 28.629 29.762 0.172 0.000 1.382 45 H HN 0.148 nan 8.280 nan 0.000 0.577 46 F N 1.230 121.023 119.950 -0.262 0.000 2.440 46 F HA 0.211 4.741 4.527 0.005 0.000 0.328 46 F C 0.286 176.006 175.800 -0.133 0.000 1.070 46 F CA -1.390 56.469 58.000 -0.235 0.000 1.011 46 F CB 1.531 40.384 39.000 -0.246 0.000 1.226 46 F HN -0.008 nan 8.300 nan 0.000 0.491 47 D N 2.533 122.936 120.400 0.005 0.000 2.396 47 D HA 0.211 4.855 4.640 0.007 0.000 0.225 47 D C 0.089 176.373 176.300 -0.028 0.000 1.121 47 D CA -0.056 53.928 54.000 -0.026 0.000 0.853 47 D CB 0.634 41.401 40.800 -0.054 0.000 1.043 47 D HN 0.410 nan 8.370 nan 0.000 0.500 48 L N 2.606 123.796 121.223 -0.055 0.000 2.629 48 L HA 0.106 4.450 4.340 0.007 0.000 0.230 48 L C 1.012 177.870 176.870 -0.019 0.000 1.151 48 L CA -0.296 54.474 54.840 -0.117 0.000 0.924 48 L CB -0.603 41.249 42.059 -0.344 0.000 1.137 48 L HN 0.342 nan 8.230 nan 0.000 0.457 49 S N -1.566 114.135 115.700 0.001 0.000 2.579 49 S HA -0.009 4.465 4.470 0.007 0.000 0.275 49 S C 0.100 174.741 174.600 0.069 0.000 1.345 49 S CA -0.481 57.743 58.200 0.039 0.000 1.031 49 S CB 0.519 63.732 63.200 0.020 0.000 0.892 49 S HN 0.341 nan 8.310 nan 0.000 0.529 50 H N 1.365 120.453 119.070 0.031 0.000 3.070 50 H HA 0.366 4.926 4.556 0.007 0.000 0.313 50 H C 1.583 176.930 175.328 0.030 0.000 0.997 50 H CA 1.454 57.526 56.048 0.040 0.000 1.438 50 H CB -0.344 29.437 29.762 0.032 0.000 1.455 50 H HN 1.256 nan 8.280 nan 0.000 0.575 51 G N 3.464 111.888 108.800 -0.628 0.000 2.148 51 G HA2 -0.312 3.652 3.960 0.007 0.000 0.254 51 G HA3 -0.312 3.652 3.960 0.007 0.000 0.254 51 G C 0.356 175.140 174.900 -0.194 0.000 0.981 51 G CA 0.478 45.286 45.100 -0.487 0.000 0.670 51 G HN 1.118 nan 8.290 nan 0.000 0.528 52 S N -0.253 115.375 115.700 -0.119 0.000 2.549 52 S HA 0.613 5.087 4.470 0.007 0.000 0.286 52 S C 1.746 176.294 174.600 -0.087 0.000 1.314 52 S CA 0.577 58.726 58.200 -0.085 0.000 1.062 52 S CB 1.703 64.864 63.200 -0.065 0.000 0.865 52 S HN 1.747 nan 8.310 nan 0.000 0.498 53 A N 2.984 125.747 122.820 -0.096 0.000 2.015 53 A HA -0.083 4.241 4.320 0.007 0.000 0.219 53 A C 2.307 179.815 177.584 -0.126 0.000 1.163 53 A CA 1.427 53.410 52.037 -0.090 0.000 0.646 53 A CB -0.775 18.177 19.000 -0.079 0.000 0.806 53 A HN 0.950 nan 8.150 nan 0.000 0.448 54 Q N -0.616 119.046 119.800 -0.230 0.000 2.046 54 Q HA -0.113 4.231 4.340 0.007 0.000 0.200 54 Q C 2.150 177.984 176.000 -0.277 0.000 0.975 54 Q CA 1.688 57.203 55.803 -0.481 0.000 0.836 54 Q CB -0.269 27.882 28.738 -0.979 0.000 0.896 54 Q HN 0.504 nan 8.270 nan 0.000 0.428 55 V N 1.261 121.128 119.914 -0.078 0.000 2.307 55 V HA -0.274 3.850 4.120 0.007 0.000 0.245 55 V C 2.047 178.230 176.094 0.147 0.000 1.045 55 V CA 1.775 64.181 62.300 0.176 0.000 1.024 55 V CB -0.441 31.502 31.823 0.199 0.000 0.651 55 V HN 0.305 nan 8.190 nan 0.000 0.449 56 K N 0.291 120.721 120.400 0.051 0.000 2.009 56 K HA -0.151 4.173 4.320 0.007 0.000 0.210 56 K C 2.286 178.923 176.600 0.061 0.000 1.049 56 K CA 1.654 57.965 56.287 0.041 0.000 0.929 56 K CB -0.791 31.708 32.500 -0.002 0.000 0.714 56 K HN 0.549 nan 8.250 nan 0.000 0.440 57 G N 0.532 109.363 108.800 0.052 0.000 2.440 57 G HA2 -0.316 3.648 3.960 0.007 0.000 0.218 57 G HA3 -0.316 3.648 3.960 0.007 0.000 0.218 57 G C 1.348 176.340 174.900 0.154 0.000 1.154 57 G CA 1.380 46.523 45.100 0.073 0.000 0.767 57 G HN 0.369 nan 8.290 nan 0.000 0.552 58 H N 0.741 119.900 119.070 0.149 0.000 2.423 58 H HA 0.044 4.604 4.556 0.006 0.000 0.297 58 H C 2.647 178.092 175.328 0.195 0.000 1.075 58 H CA 1.687 57.892 56.048 0.261 0.000 1.342 58 H CB -0.507 29.558 29.762 0.504 0.000 1.395 58 H HN 0.232 nan 8.280 nan 0.000 0.530 59 G N 0.439 109.300 108.800 0.101 0.000 2.418 59 G HA2 -0.303 3.661 3.960 0.007 0.000 0.217 59 G HA3 -0.303 3.661 3.960 0.007 0.000 0.217 59 G C 1.718 176.627 174.900 0.015 0.000 1.158 59 G CA 0.753 45.872 45.100 0.032 0.000 0.771 59 G HN 0.431 nan 8.290 nan 0.000 0.545 60 K N 0.484 120.904 120.400 0.033 0.000 2.026 60 K HA -0.116 4.208 4.320 0.007 0.000 0.208 60 K C 2.523 179.143 176.600 0.033 0.000 1.048 60 K CA 1.521 57.828 56.287 0.034 0.000 0.929 60 K CB -0.187 32.333 32.500 0.034 0.000 0.713 60 K HN 0.180 nan 8.250 nan 0.000 0.439 61 K N 0.182 120.593 120.400 0.019 0.000 2.020 61 K HA -0.152 4.172 4.320 0.007 0.000 0.212 61 K C 2.016 178.614 176.600 -0.004 0.000 1.050 61 K CA 1.782 58.082 56.287 0.023 0.000 0.929 61 K CB -0.204 32.330 32.500 0.057 0.000 0.714 61 K HN -0.017 nan 8.250 nan 0.000 0.443 62 V N 1.032 120.887 119.914 -0.098 0.000 2.295 62 V HA -0.296 3.828 4.120 0.007 0.000 0.246 62 V C 2.280 178.406 176.094 0.053 0.000 1.049 62 V CA 2.078 64.349 62.300 -0.048 0.000 1.024 62 V CB -0.810 30.940 31.823 -0.121 0.000 0.648 62 V HN 0.431 nan 8.190 nan 0.000 0.447 63 A N 0.084 122.966 122.820 0.102 0.000 1.873 63 A HA -0.307 4.017 4.320 0.007 0.000 0.218 63 A C 1.976 179.703 177.584 0.238 0.000 1.193 63 A CA 2.331 54.516 52.037 0.247 0.000 0.629 63 A CB -0.829 18.302 19.000 0.218 0.000 0.826 63 A HN 0.546 nan 8.150 nan 0.000 0.447 64 D N -0.091 120.398 120.400 0.148 0.000 2.123 64 D HA -0.080 4.564 4.640 0.007 0.000 0.196 64 D C 2.193 178.554 176.300 0.101 0.000 0.992 64 D CA 1.658 55.734 54.000 0.128 0.000 0.833 64 D CB -0.436 40.417 40.800 0.088 0.000 0.954 64 D HN 0.448 nan 8.370 nan 0.000 0.455 65 A N 0.308 123.171 122.820 0.071 0.000 1.933 65 A HA -0.102 4.222 4.320 0.007 0.000 0.218 65 A C 2.341 179.929 177.584 0.005 0.000 1.175 65 A CA 0.817 52.878 52.037 0.040 0.000 0.628 65 A CB -0.670 18.352 19.000 0.038 0.000 0.814 65 A HN 0.216 nan 8.150 nan 0.000 0.444 66 L N -0.863 120.346 121.223 -0.024 0.000 2.046 66 L HA -0.164 4.180 4.340 0.007 0.000 0.208 66 L C 2.811 179.533 176.870 -0.248 0.000 1.077 66 L CA 1.765 56.497 54.840 -0.179 0.000 0.747 66 L CB -1.044 40.820 42.059 -0.326 0.000 0.896 66 L HN 0.343 nan 8.230 nan 0.000 0.432 67 T N -0.399 114.105 114.554 -0.083 0.000 2.635 67 T HA -0.248 4.106 4.350 0.007 0.000 0.267 67 T C 1.676 176.413 174.700 0.063 0.000 1.040 67 T CA 2.071 64.205 62.100 0.057 0.000 1.156 67 T CB -0.403 68.642 68.868 0.295 0.000 0.863 67 T HN 0.314 nan 8.240 nan 0.000 0.430 68 N N 1.207 119.965 118.700 0.097 0.000 2.149 68 N HA -0.070 4.674 4.740 0.007 0.000 0.188 68 N C 1.812 177.455 175.510 0.222 0.000 1.019 68 N CA 1.491 54.639 53.050 0.163 0.000 0.857 68 N CB -0.386 38.155 38.487 0.090 0.000 0.997 68 N HN 0.382 nan 8.380 nan 0.000 0.426 69 A N -0.195 122.694 122.820 0.115 0.000 1.898 69 A HA -0.022 4.302 4.320 0.007 0.000 0.216 69 A C 2.387 180.101 177.584 0.217 0.000 1.181 69 A CA 1.479 53.608 52.037 0.153 0.000 0.620 69 A CB -0.811 18.241 19.000 0.087 0.000 0.819 69 A HN 0.169 nan 8.150 nan 0.000 0.442 70 V N 0.098 120.072 119.914 0.099 0.000 2.295 70 V HA -0.263 3.861 4.120 0.007 0.000 0.246 70 V C 3.053 179.132 176.094 -0.025 0.000 1.049 70 V CA 1.942 64.192 62.300 -0.083 0.000 1.024 70 V CB -1.366 30.283 31.823 -0.290 0.000 0.648 70 V HN 0.600 nan 8.190 nan 0.000 0.447 71 A N -0.335 122.490 122.820 0.008 0.000 1.940 71 A HA -0.219 4.105 4.320 0.007 0.000 0.219 71 A C 1.567 178.982 177.584 -0.281 0.000 1.176 71 A CA 1.981 53.957 52.037 -0.101 0.000 0.631 71 A CB -0.610 18.352 19.000 -0.064 0.000 0.814 71 A HN 0.763 nan 8.150 nan 0.000 0.446 72 H N -1.872 117.213 119.070 0.025 0.000 2.507 72 H HA 0.370 4.933 4.556 0.012 0.000 0.281 72 H C 0.984 176.336 175.328 0.040 0.000 1.160 72 H CA -0.057 56.007 56.048 0.026 0.000 0.981 72 H CB 0.170 29.945 29.762 0.021 0.000 1.665 72 H HN 0.116 nan 8.280 nan 0.000 0.554 73 V N 0.184 120.162 119.914 0.107 0.000 2.568 73 V HA -0.241 3.883 4.120 0.007 0.000 0.253 73 V C 1.316 177.464 176.094 0.090 0.000 1.072 73 V CA 2.080 64.452 62.300 0.121 0.000 1.084 73 V CB 0.038 31.896 31.823 0.058 0.000 0.676 73 V HN 0.585 nan 8.190 nan 0.000 0.469 74 D N -0.684 119.755 120.400 0.065 0.000 2.289 74 D HA -0.022 4.622 4.640 0.007 0.000 0.207 74 D C 0.832 177.166 176.300 0.057 0.000 0.966 74 D CA 1.025 55.054 54.000 0.048 0.000 0.868 74 D CB 0.177 40.993 40.800 0.028 0.000 0.943 74 D HN 0.513 nan 8.370 nan 0.000 0.514 75 D N -0.549 119.903 120.400 0.087 0.000 2.992 75 D HA 0.152 4.796 4.640 0.007 0.000 0.372 75 D C 1.401 177.739 176.300 0.064 0.000 1.374 75 D CA -0.107 53.938 54.000 0.075 0.000 0.769 75 D CB 0.038 40.899 40.800 0.102 0.000 1.215 75 D HN -0.159 nan 8.370 nan 0.000 0.473 76 M N 0.103 119.733 119.600 0.050 0.000 2.082 76 M HA -0.076 4.408 4.480 0.007 0.000 0.258 76 M C -0.793 175.491 176.300 -0.027 0.000 1.069 76 M CA 1.900 57.209 55.300 0.015 0.000 1.102 76 M CB -1.112 31.484 32.600 -0.006 0.000 1.336 76 M HN 0.110 nan 8.290 nan 0.000 0.404 77 P HA -0.143 nan 4.420 nan 0.000 0.216 77 P C 0.654 177.934 177.300 -0.034 0.000 1.153 77 P CA 1.542 64.619 63.100 -0.038 0.000 0.858 77 P CB -0.154 31.529 31.700 -0.029 0.000 0.789 78 N N -1.181 117.504 118.700 -0.025 0.000 2.173 78 N HA -0.032 4.712 4.740 0.007 0.000 0.184 78 N C 1.751 177.220 175.510 -0.068 0.000 1.025 78 N CA 1.109 54.141 53.050 -0.031 0.000 0.852 78 N CB -0.693 37.786 38.487 -0.012 0.000 0.998 78 N HN -0.054 nan 8.380 nan 0.000 0.427 79 A N 0.195 122.956 122.820 -0.098 0.000 1.978 79 A HA -0.038 4.286 4.320 0.007 0.000 0.220 79 A C 1.381 178.886 177.584 -0.133 0.000 1.170 79 A CA 1.120 53.029 52.037 -0.212 0.000 0.636 79 A CB -0.425 18.392 19.000 -0.304 0.000 0.810 79 A HN 0.288 nan 8.150 nan 0.000 0.448 80 L N 0.270 121.445 121.223 -0.080 0.000 2.965 80 L HA 0.094 4.438 4.340 0.007 0.000 0.254 80 L C 2.061 178.912 176.870 -0.032 0.000 1.220 80 L CA 0.447 55.255 54.840 -0.054 0.000 1.023 80 L CB 0.024 42.044 42.059 -0.065 0.000 1.355 80 L HN 0.437 nan 8.230 nan 0.000 0.545 81 S N 1.051 116.733 115.700 -0.030 0.000 2.368 81 S HA -0.318 4.157 4.470 0.007 0.000 0.226 81 S C 2.237 176.843 174.600 0.009 0.000 1.044 81 S CA 1.351 59.545 58.200 -0.011 0.000 1.062 81 S CB -0.405 62.791 63.200 -0.008 0.000 0.931 81 S HN 0.420 nan 8.310 nan 0.000 0.440 82 A N 1.835 124.663 122.820 0.014 0.000 1.892 82 A HA 0.001 4.325 4.320 0.007 0.000 0.218 82 A C 2.354 179.974 177.584 0.059 0.000 1.188 82 A CA 1.838 53.895 52.037 0.033 0.000 0.631 82 A CB -1.036 17.980 19.000 0.027 0.000 0.822 82 A HN 0.494 nan 8.150 nan 0.000 0.447 83 L N 0.228 121.495 121.223 0.072 0.000 2.093 83 L HA -0.139 4.205 4.340 0.007 0.000 0.208 83 L C 2.848 179.835 176.870 0.195 0.000 1.085 83 L CA 2.011 56.945 54.840 0.157 0.000 0.755 83 L CB -0.320 41.811 42.059 0.121 0.000 0.904 83 L HN 0.406 nan 8.230 nan 0.000 0.435 84 S N -0.938 114.803 115.700 0.069 0.000 2.382 84 S HA -0.174 4.300 4.470 0.007 0.000 0.228 84 S C 1.573 176.176 174.600 0.005 0.000 1.027 84 S CA 1.158 59.377 58.200 0.032 0.000 0.991 84 S CB -0.400 62.783 63.200 -0.027 0.000 0.823 84 S HN 0.420 nan 8.310 nan 0.000 0.469 85 D N 1.589 121.984 120.400 -0.009 0.000 2.078 85 D HA -0.064 4.580 4.640 0.007 0.000 0.193 85 D C 1.984 178.233 176.300 -0.085 0.000 0.990 85 D CA 0.800 54.764 54.000 -0.060 0.000 0.827 85 D CB -0.623 40.214 40.800 0.062 0.000 0.975 85 D HN 0.250 nan 8.370 nan 0.000 0.451 86 L N 0.721 121.951 121.223 0.012 0.000 1.990 86 L HA -0.242 4.102 4.340 0.007 0.000 0.213 86 L C 2.087 178.892 176.870 -0.108 0.000 1.072 86 L CA 2.053 56.876 54.840 -0.029 0.000 0.755 86 L CB -0.880 41.172 42.059 -0.011 0.000 0.889 86 L HN 0.098 nan 8.230 nan 0.000 0.432 87 H N -0.559 118.505 119.070 -0.011 0.000 2.357 87 H HA 0.039 4.598 4.556 0.004 0.000 0.301 87 H C 2.154 177.369 175.328 -0.189 0.000 1.082 87 H CA 1.623 57.697 56.048 0.043 0.000 1.342 87 H CB -0.478 29.450 29.762 0.277 0.000 1.389 87 H HN 0.534 nan 8.280 nan 0.000 0.511 88 A N 0.271 122.943 122.820 -0.245 0.000 1.929 88 A HA -0.142 4.182 4.320 0.007 0.000 0.216 88 A C 1.420 178.638 177.584 -0.609 0.000 1.176 88 A CA 1.596 53.181 52.037 -0.753 0.000 0.628 88 A CB -0.154 18.454 19.000 -0.653 0.000 0.816 88 A HN 0.463 nan 8.150 nan 0.000 0.444 89 H N -1.588 117.381 119.070 -0.168 0.000 2.729 89 H HA 0.166 4.723 4.556 0.002 0.000 0.263 89 H C 1.741 177.000 175.328 -0.114 0.000 0.961 89 H CA 1.271 57.241 56.048 -0.131 0.000 1.217 89 H CB 0.284 29.999 29.762 -0.078 0.000 1.447 89 H HN 0.687 nan 8.280 nan 0.000 0.496 90 K N 0.957 121.337 120.400 -0.034 0.000 2.274 90 K HA 0.122 4.446 4.320 0.007 0.000 0.219 90 K C 1.805 178.347 176.600 -0.096 0.000 1.058 90 K CA 0.084 56.337 56.287 -0.057 0.000 0.920 90 K CB 0.008 32.475 32.500 -0.055 0.000 1.124 90 K HN -0.046 nan 8.250 nan 0.000 0.464 91 L N 1.106 122.243 121.223 -0.144 0.000 2.012 91 L HA -0.031 4.313 4.340 0.007 0.000 0.210 91 L C 0.728 177.562 176.870 -0.060 0.000 1.073 91 L CA 1.285 56.036 54.840 -0.147 0.000 0.748 91 L CB -0.538 41.346 42.059 -0.292 0.000 0.891 91 L HN 0.354 nan 8.230 nan 0.000 0.431 92 R N -0.582 119.869 120.500 -0.082 0.000 3.333 92 R HA -0.142 4.202 4.340 0.007 0.000 0.256 92 R C -0.588 175.801 176.300 0.149 0.000 1.010 92 R CA -0.158 55.899 56.100 -0.071 0.000 0.680 92 R CB -2.043 28.214 30.300 -0.072 0.000 1.102 92 R HN 0.113 nan 8.270 nan 0.000 0.440 93 V N 1.132 121.152 119.914 0.177 0.000 2.585 93 V HA -0.026 4.098 4.120 0.007 0.000 0.296 93 V C 1.254 177.495 176.094 0.246 0.000 1.035 93 V CA 0.018 62.276 62.300 -0.069 0.000 1.084 93 V CB 1.074 32.687 31.823 -0.349 0.000 0.953 93 V HN 0.210 nan 8.190 nan 0.000 0.483 94 D N 6.265 126.784 120.400 0.200 0.000 2.458 94 D HA 0.035 4.679 4.640 0.007 0.000 0.243 94 D C -1.569 174.846 176.300 0.192 0.000 1.146 94 D CA -1.160 52.993 54.000 0.254 0.000 0.877 94 D CB 1.834 42.779 40.800 0.242 0.000 1.176 94 D HN 0.279 nan 8.370 nan 0.000 0.461 95 P HA -0.153 nan 4.420 nan 0.000 0.218 95 P C 1.449 178.833 177.300 0.139 0.000 1.146 95 P CA 0.530 63.669 63.100 0.064 0.000 0.813 95 P CB 0.303 31.896 31.700 -0.178 0.000 0.778 96 V N -0.602 119.360 119.914 0.080 0.000 2.594 96 V HA -0.248 3.876 4.120 0.007 0.000 0.253 96 V C 1.714 177.814 176.094 0.010 0.000 1.069 96 V CA 1.976 64.298 62.300 0.037 0.000 1.082 96 V CB -1.467 30.375 31.823 0.031 0.000 0.680 96 V HN 0.194 nan 8.190 nan 0.000 0.469 97 N N -0.157 118.539 118.700 -0.007 0.000 2.309 97 N HA -0.068 4.676 4.740 0.007 0.000 0.182 97 N C 1.573 176.956 175.510 -0.211 0.000 1.018 97 N CA 1.010 53.976 53.050 -0.139 0.000 0.876 97 N CB -0.289 38.049 38.487 -0.248 0.000 0.972 97 N HN 0.440 nan 8.380 nan 0.000 0.434 98 F N 1.587 121.461 119.950 -0.127 0.000 2.171 98 F HA -0.103 4.428 4.527 0.006 0.000 0.300 98 F C 1.979 177.708 175.800 -0.118 0.000 1.090 98 F CA 1.028 58.949 58.000 -0.132 0.000 1.293 98 F CB -0.138 38.760 39.000 -0.171 0.000 1.013 98 F HN -0.011 nan 8.300 nan 0.000 0.486 99 K N 0.350 120.774 120.400 0.040 0.000 2.147 99 K HA -0.129 4.195 4.320 0.007 0.000 0.205 99 K C 1.903 178.447 176.600 -0.095 0.000 1.049 99 K CA 1.315 57.587 56.287 -0.026 0.000 0.936 99 K CB -0.472 31.996 32.500 -0.052 0.000 0.722 99 K HN 0.331 nan 8.250 nan 0.000 0.446 100 L N 0.939 122.036 121.223 -0.211 0.000 2.044 100 L HA -0.106 4.238 4.340 0.007 0.000 0.205 100 L C 2.500 179.282 176.870 -0.147 0.000 1.075 100 L CA 0.832 55.435 54.840 -0.396 0.000 0.747 100 L CB -0.517 41.164 42.059 -0.631 0.000 0.903 100 L HN 0.179 nan 8.230 nan 0.000 0.435 101 L N -0.596 120.564 121.223 -0.105 0.000 2.093 101 L HA -0.179 4.165 4.340 0.007 0.000 0.208 101 L C 2.686 179.562 176.870 0.011 0.000 1.085 101 L CA 1.206 56.015 54.840 -0.051 0.000 0.755 101 L CB -0.061 41.947 42.059 -0.085 0.000 0.904 101 L HN 0.270 nan 8.230 nan 0.000 0.435 102 S N -1.048 114.668 115.700 0.027 0.000 2.353 102 S HA -0.289 4.185 4.470 0.007 0.000 0.222 102 S C 1.790 176.456 174.600 0.110 0.000 1.035 102 S CA 1.662 59.902 58.200 0.067 0.000 1.025 102 S CB -0.420 62.817 63.200 0.061 0.000 0.902 102 S HN 0.644 nan 8.310 nan 0.000 0.440 103 H N 0.470 119.554 119.070 0.024 0.000 2.319 103 H HA -0.097 4.463 4.556 0.006 0.000 0.299 103 H C 2.102 177.478 175.328 0.079 0.000 1.092 103 H CA 1.979 58.065 56.048 0.064 0.000 1.302 103 H CB -0.711 29.085 29.762 0.056 0.000 1.373 103 H HN 0.384 nan 8.280 nan 0.000 0.497 104 C N -0.023 119.278 119.300 0.001 0.000 2.432 104 C HA -0.041 4.423 4.460 0.007 0.000 0.280 104 C C 2.718 177.668 174.990 -0.068 0.000 1.353 104 C CA 0.440 59.426 59.018 -0.053 0.000 1.766 104 C CB -1.115 26.660 27.740 0.058 0.000 1.924 104 C HN 0.539 nan 8.230 nan 0.000 0.509 105 L N 0.272 121.491 121.223 -0.006 0.000 2.072 105 L HA 0.011 4.355 4.340 0.007 0.000 0.205 105 L C 2.336 179.218 176.870 0.020 0.000 1.079 105 L CA 1.579 56.450 54.840 0.052 0.000 0.752 105 L CB -1.023 41.107 42.059 0.119 0.000 0.906 105 L HN 0.304 nan 8.230 nan 0.000 0.436 106 L N -1.921 119.296 121.223 -0.009 0.000 1.994 106 L HA -0.231 4.113 4.340 0.007 0.000 0.208 106 L C 2.461 179.144 176.870 -0.312 0.000 1.071 106 L CA 1.013 55.821 54.840 -0.053 0.000 0.745 106 L CB -0.672 41.410 42.059 0.039 0.000 0.892 106 L HN 0.040 nan 8.230 nan 0.000 0.431 107 V N -0.242 119.475 119.914 -0.328 0.000 2.282 107 V HA -0.352 3.772 4.120 0.007 0.000 0.249 107 V C 2.574 178.469 176.094 -0.331 0.000 1.057 107 V CA 2.535 64.617 62.300 -0.364 0.000 1.032 107 V CB -0.927 30.687 31.823 -0.348 0.000 0.645 107 V HN 0.529 nan 8.190 nan 0.000 0.447 108 T N 0.232 114.651 114.554 -0.226 0.000 2.746 108 T HA -0.136 4.218 4.350 0.007 0.000 0.267 108 T C 1.868 176.438 174.700 -0.217 0.000 1.039 108 T CA 1.600 63.599 62.100 -0.168 0.000 1.142 108 T CB -0.294 68.526 68.868 -0.081 0.000 0.866 108 T HN 0.308 nan 8.240 nan 0.000 0.444 109 L N 0.714 121.804 121.223 -0.221 0.000 2.027 109 L HA -0.063 4.281 4.340 0.007 0.000 0.206 109 L C 3.129 179.750 176.870 -0.415 0.000 1.074 109 L CA 1.199 55.919 54.840 -0.200 0.000 0.745 109 L CB -0.785 41.281 42.059 0.011 0.000 0.898 109 L HN 0.249 nan 8.230 nan 0.000 0.433 110 A N 0.268 122.569 122.820 -0.865 0.000 1.917 110 A HA -0.243 4.081 4.320 0.007 0.000 0.219 110 A C 2.469 179.739 177.584 -0.524 0.000 1.182 110 A CA 1.991 53.358 52.037 -1.116 0.000 0.633 110 A CB -0.757 17.420 19.000 -1.371 0.000 0.819 110 A HN 0.429 nan 8.150 nan 0.000 0.448 111 A N -2.218 120.316 122.820 -0.475 0.000 2.067 111 A HA -0.108 4.216 4.320 0.007 0.000 0.219 111 A C 1.906 179.135 177.584 -0.591 0.000 1.158 111 A CA 1.485 53.232 52.037 -0.484 0.000 0.661 111 A CB -0.573 18.105 19.000 -0.536 0.000 0.801 111 A HN 0.701 nan 8.150 nan 0.000 0.452 112 H N -1.972 116.886 119.070 -0.354 0.000 2.855 112 H HA 0.335 4.895 4.556 0.007 0.000 0.259 112 H C -0.002 175.221 175.328 -0.175 0.000 0.972 112 H CA 0.266 56.119 56.048 -0.326 0.000 1.213 112 H CB 0.518 29.885 29.762 -0.658 0.000 1.451 112 H HN 0.308 nan 8.280 nan 0.000 0.484 113 L N 2.917 124.115 121.223 -0.041 0.000 2.839 113 L HA 0.192 4.536 4.340 0.007 0.000 0.259 113 L C -1.670 175.234 176.870 0.057 0.000 1.369 113 L CA -1.329 53.531 54.840 0.034 0.000 0.845 113 L CB 1.273 43.386 42.059 0.089 0.000 1.181 113 L HN -0.057 nan 8.230 nan 0.000 0.529 114 P HA -0.297 nan 4.420 nan 0.000 0.213 114 P C 1.562 178.911 177.300 0.082 0.000 1.176 114 P CA 2.039 65.159 63.100 0.035 0.000 0.919 114 P CB 0.364 32.061 31.700 -0.006 0.000 0.791 115 A N -0.047 122.807 122.820 0.057 0.000 1.908 115 A HA -0.226 4.098 4.320 0.007 0.000 0.218 115 A C 2.090 179.719 177.584 0.075 0.000 1.181 115 A CA 2.219 54.290 52.037 0.056 0.000 0.627 115 A CB -1.278 17.745 19.000 0.038 0.000 0.818 115 A HN 0.200 nan 8.150 nan 0.000 0.445 116 E N -1.492 118.766 120.200 0.097 0.000 2.285 116 E HA 0.055 4.409 4.350 0.007 0.000 0.194 116 E C 0.533 177.216 176.600 0.139 0.000 0.997 116 E CA 0.135 56.598 56.400 0.105 0.000 0.845 116 E CB -0.202 29.562 29.700 0.107 0.000 0.782 116 E HN 0.565 nan 8.360 nan 0.000 0.491 117 F N 2.563 122.525 119.950 0.020 0.000 2.705 117 F HA 0.088 4.618 4.527 0.006 0.000 0.355 117 F C 0.410 176.237 175.800 0.046 0.000 1.172 117 F CA -0.391 57.623 58.000 0.023 0.000 1.332 117 F CB -0.621 38.370 39.000 -0.017 0.000 1.621 117 F HN -0.194 nan 8.300 nan 0.000 0.605 118 T N -0.399 114.084 114.554 -0.117 0.000 2.828 118 T HA 0.230 4.584 4.350 0.007 0.000 0.290 118 T C -1.520 173.059 174.700 -0.203 0.000 1.019 118 T CA -1.591 60.449 62.100 -0.101 0.000 1.031 118 T CB 1.333 70.173 68.868 -0.046 0.000 1.001 118 T HN 0.059 nan 8.240 nan 0.000 0.531 119 P HA -0.065 nan 4.420 nan 0.000 0.216 119 P C 1.610 178.835 177.300 -0.125 0.000 1.153 119 P CA 1.641 64.675 63.100 -0.110 0.000 0.858 119 P CB -0.280 31.382 31.700 -0.063 0.000 0.789 120 A N -0.907 121.858 122.820 -0.093 0.000 1.930 120 A HA -0.112 4.212 4.320 0.007 0.000 0.217 120 A C 2.299 179.837 177.584 -0.077 0.000 1.175 120 A CA 1.484 53.477 52.037 -0.073 0.000 0.627 120 A CB -1.565 17.407 19.000 -0.047 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.574 119.276 119.914 -0.107 0.000 2.427 121 V HA -0.267 3.857 4.120 0.007 0.000 0.248 121 V C 2.365 178.383 176.094 -0.126 0.000 1.051 121 V CA 2.150 64.391 62.300 -0.099 0.000 1.048 121 V CB -1.029 30.744 31.823 -0.083 0.000 0.666 121 V HN 0.855 nan 8.190 nan 0.000 0.456 122 H N 0.376 119.163 119.070 -0.471 0.000 2.290 122 H HA -0.218 4.342 4.556 0.006 0.000 0.298 122 H C 2.282 177.527 175.328 -0.138 0.000 1.087 122 H CA 1.591 57.325 56.048 -0.522 0.000 1.291 122 H CB 0.056 29.384 29.762 -0.724 0.000 1.369 122 H HN 0.408 nan 8.280 nan 0.000 0.492 123 A N 0.188 122.990 122.820 -0.031 0.000 1.883 123 A HA -0.211 4.113 4.320 0.007 0.000 0.217 123 A C 2.616 180.222 177.584 0.038 0.000 1.186 123 A CA 2.016 54.031 52.037 -0.037 0.000 0.624 123 A CB -0.927 18.027 19.000 -0.076 0.000 0.822 123 A HN 0.518 nan 8.150 nan 0.000 0.444 124 S N -0.268 115.454 115.700 0.037 0.000 2.348 124 S HA -0.093 4.381 4.470 0.007 0.000 0.221 124 S C 1.865 176.546 174.600 0.134 0.000 1.033 124 S CA 1.489 59.726 58.200 0.062 0.000 1.010 124 S CB -0.487 62.728 63.200 0.025 0.000 0.891 124 S HN 0.490 nan 8.310 nan 0.000 0.442 125 L N 1.094 122.412 121.223 0.159 0.000 2.046 125 L HA -0.176 4.168 4.340 0.007 0.000 0.208 125 L C 2.384 179.428 176.870 0.289 0.000 1.077 125 L CA 1.451 56.446 54.840 0.258 0.000 0.747 125 L CB -0.562 41.666 42.059 0.281 0.000 0.896 125 L HN 0.273 nan 8.230 nan 0.000 0.432 126 D N 0.144 120.690 120.400 0.244 0.000 2.104 126 D HA -0.202 4.442 4.640 0.007 0.000 0.194 126 D C 2.183 178.565 176.300 0.137 0.000 0.994 126 D CA 1.404 55.526 54.000 0.204 0.000 0.830 126 D CB 0.136 41.060 40.800 0.207 0.000 0.959 126 D HN 0.081 nan 8.370 nan 0.000 0.452 127 K N -0.872 119.602 120.400 0.124 0.000 2.063 127 K HA -0.160 4.164 4.320 0.007 0.000 0.208 127 K C 2.097 178.757 176.600 0.100 0.000 1.048 127 K CA 1.083 57.422 56.287 0.087 0.000 0.928 127 K CB -0.379 32.168 32.500 0.078 0.000 0.713 127 K HN 0.200 nan 8.250 nan 0.000 0.442 128 F N 1.827 121.780 119.950 0.006 0.000 2.069 128 F HA -0.186 4.344 4.527 0.006 0.000 0.298 128 F C 1.748 177.531 175.800 -0.029 0.000 1.113 128 F CA 1.427 59.418 58.000 -0.016 0.000 1.214 128 F CB -0.339 38.652 39.000 -0.016 0.000 0.978 128 F HN -0.107 nan 8.300 nan 0.000 0.474 129 L N -0.085 121.065 121.223 -0.122 0.000 2.083 129 L HA -0.166 4.178 4.340 0.007 0.000 0.209 129 L C 2.802 179.557 176.870 -0.191 0.000 1.083 129 L CA 1.032 55.740 54.840 -0.220 0.000 0.752 129 L CB -1.252 40.806 42.059 -0.002 0.000 0.899 129 L HN 0.284 nan 8.230 nan 0.000 0.433 130 A N -0.102 122.657 122.820 -0.101 0.000 1.865 130 A HA -0.211 4.113 4.320 0.007 0.000 0.217 130 A C 2.516 180.005 177.584 -0.158 0.000 1.191 130 A CA 2.224 54.204 52.037 -0.095 0.000 0.623 130 A CB -0.713 18.262 19.000 -0.043 0.000 0.826 130 A HN 0.408 nan 8.150 nan 0.000 0.444 131 S N -0.298 115.299 115.700 -0.172 0.000 2.368 131 S HA -0.140 4.334 4.470 0.007 0.000 0.225 131 S C 1.848 176.290 174.600 -0.263 0.000 1.030 131 S CA 1.406 59.496 58.200 -0.183 0.000 0.999 131 S CB -0.652 62.470 63.200 -0.129 0.000 0.844 131 S HN 0.316 nan 8.310 nan 0.000 0.459 132 V N 1.818 121.498 119.914 -0.390 0.000 2.343 132 V HA -0.176 3.948 4.120 0.007 0.000 0.247 132 V C 2.513 178.409 176.094 -0.329 0.000 1.051 132 V CA 1.920 63.976 62.300 -0.407 0.000 1.036 132 V CB -0.890 30.580 31.823 -0.588 0.000 0.654 132 V HN 0.444 nan 8.190 nan 0.000 0.451 133 S N -0.594 114.924 115.700 -0.303 0.000 2.368 133 S HA -0.201 4.273 4.470 0.007 0.000 0.225 133 S C 2.089 176.391 174.600 -0.497 0.000 1.030 133 S CA 1.934 59.905 58.200 -0.381 0.000 0.999 133 S CB -0.381 62.689 63.200 -0.217 0.000 0.844 133 S HN 0.687 nan 8.310 nan 0.000 0.459 134 T N 2.065 116.417 114.554 -0.338 0.000 2.708 134 T HA -0.076 4.278 4.350 0.007 0.000 0.266 134 T C 1.942 176.471 174.700 -0.284 0.000 1.037 134 T CA 1.358 63.287 62.100 -0.286 0.000 1.146 134 T CB -0.457 68.297 68.868 -0.189 0.000 0.865 134 T HN 0.177 nan 8.240 nan 0.000 0.435 135 V N 1.614 121.374 119.914 -0.256 0.000 2.295 135 V HA -0.109 4.015 4.120 0.007 0.000 0.246 135 V C 2.483 178.433 176.094 -0.239 0.000 1.049 135 V CA 1.463 63.640 62.300 -0.206 0.000 1.024 135 V CB -0.649 31.073 31.823 -0.169 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.615 121.630 121.223 -0.347 0.000 2.362 136 L HA -0.100 4.244 4.340 0.007 0.000 0.219 136 L C 2.156 178.774 176.870 -0.420 0.000 1.134 136 L CA 1.910 56.513 54.840 -0.394 0.000 0.807 136 L CB -0.736 41.003 42.059 -0.532 0.000 0.927 136 L HN 0.630 nan 8.230 nan 0.000 0.447 137 T N -5.898 108.317 114.554 -0.566 0.000 3.085 137 T HA 0.048 4.402 4.350 0.007 0.000 0.264 137 T C 1.678 176.205 174.700 -0.288 0.000 1.019 137 T CA 0.364 62.059 62.100 -0.676 0.000 0.910 137 T CB 0.239 68.455 68.868 -1.086 0.000 1.059 137 T HN 0.268 nan 8.240 nan 0.000 0.542 138 S N 2.167 117.766 115.700 -0.169 0.000 2.423 138 S HA -0.000 4.474 4.470 0.007 0.000 0.231 138 S C 1.543 176.146 174.600 0.005 0.000 1.014 138 S CA 0.434 58.583 58.200 -0.085 0.000 0.965 138 S CB -0.465 62.684 63.200 -0.086 0.000 0.785 138 S HN 0.548 nan 8.310 nan 0.000 0.495 139 K N -0.269 120.164 120.400 0.055 0.000 2.437 139 K HA 0.311 4.635 4.320 0.007 0.000 0.205 139 K C 0.460 177.118 176.600 0.097 0.000 1.026 139 K CA -0.240 56.081 56.287 0.057 0.000 1.153 139 K CB -0.055 32.431 32.500 -0.024 0.000 0.863 139 K HN 0.411 nan 8.250 nan 0.000 0.502 140 Y N 1.753 122.010 120.300 -0.072 0.000 2.274 140 Y HA -0.224 4.330 4.550 0.006 0.000 0.290 140 Y C 1.118 177.028 175.900 0.018 0.000 1.145 140 Y CA 0.795 58.872 58.100 -0.039 0.000 1.203 140 Y CB 0.338 38.773 38.460 -0.042 0.000 0.984 140 Y HN 0.145 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.594 120.500 0.156 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535