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 3pia_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.096 176.094 0.004 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 5.917 127.147 121.223 0.013 0.000 2.367 2 L HA 0.583 -3.289 4.340 -13.688 0.000 0.275 2 L C 1.171 178.044 176.870 0.004 0.000 1.129 2 L CA 0.456 55.306 54.840 0.017 0.000 0.839 2 L CB 1.501 43.579 42.059 0.032 0.000 1.133 2 L HN 0.975 nan 8.230 nan 0.000 0.453 3 S N 2.167 117.867 115.700 -0.000 0.000 2.617 3 S HA 0.333 -3.410 4.470 -13.688 0.000 0.259 3 S C 1.194 175.789 174.600 -0.009 0.000 1.301 3 S CA -0.167 58.029 58.200 -0.006 0.000 0.984 3 S CB 1.295 64.491 63.200 -0.008 0.000 0.954 3 S HN 0.679 nan 8.310 nan 0.000 0.572 4 A N 1.116 123.929 122.820 -0.011 0.000 1.877 4 A HA 0.143 -3.750 4.320 -13.688 0.000 0.216 4 A C 2.446 180.019 177.584 -0.018 0.000 1.186 4 A CA 1.895 53.923 52.037 -0.015 0.000 0.620 4 A CB -1.800 17.192 19.000 -0.013 0.000 0.822 4 A HN 1.351 nan 8.150 nan 0.000 0.443 5 A N 0.021 122.832 122.820 -0.016 0.000 1.908 5 A HA -0.233 -4.125 4.320 -13.688 0.000 0.218 5 A C 1.806 179.378 177.584 -0.021 0.000 1.181 5 A CA 1.986 54.013 52.037 -0.017 0.000 0.627 5 A CB -0.679 18.312 19.000 -0.015 0.000 0.818 5 A HN 0.489 nan 8.150 nan 0.000 0.445 6 D N -0.149 120.241 120.400 -0.017 0.000 2.104 6 D HA -0.153 -3.725 4.640 -13.688 0.000 0.194 6 D C 1.970 178.248 176.300 -0.036 0.000 0.994 6 D CA 1.669 55.659 54.000 -0.017 0.000 0.830 6 D CB -0.280 40.521 40.800 0.001 0.000 0.959 6 D HN 0.551 nan 8.370 nan 0.000 0.452 7 K N 0.251 120.628 120.400 -0.039 0.000 2.057 7 K HA -0.046 -3.939 4.320 -13.688 0.000 0.207 7 K C 2.246 178.804 176.600 -0.071 0.000 1.049 7 K CA 1.142 57.389 56.287 -0.066 0.000 0.931 7 K CB -0.349 32.123 32.500 -0.048 0.000 0.714 7 K HN 0.092 nan 8.250 nan 0.000 0.440 8 G N 1.900 110.673 108.800 -0.045 0.000 2.446 8 G HA2 -0.287 -4.539 3.960 -13.688 0.000 0.217 8 G HA3 -0.287 -4.539 3.960 -13.688 0.000 0.217 8 G C 1.317 176.197 174.900 -0.034 0.000 1.168 8 G CA 0.981 46.060 45.100 -0.035 0.000 0.771 8 G HN 0.193 nan 8.290 nan 0.000 0.551 9 N N 0.360 119.039 118.700 -0.035 0.000 2.120 9 N HA -0.098 -3.570 4.740 -13.688 0.000 0.188 9 N C 2.306 177.795 175.510 -0.035 0.000 1.024 9 N CA 1.123 54.155 53.050 -0.030 0.000 0.852 9 N CB -0.612 37.856 38.487 -0.032 0.000 1.003 9 N HN 0.214 nan 8.380 nan 0.000 0.424 10 V N 1.482 121.343 119.914 -0.087 0.000 2.307 10 V HA -0.203 -4.295 4.120 -13.688 0.000 0.245 10 V C 2.148 178.185 176.094 -0.094 0.000 1.045 10 V CA 1.513 63.713 62.300 -0.166 0.000 1.024 10 V CB -0.381 31.185 31.823 -0.427 0.000 0.651 10 V HN 0.294 nan 8.190 nan 0.000 0.449 11 K N 0.265 120.612 120.400 -0.088 0.000 2.063 11 K HA -0.185 -4.078 4.320 -13.688 0.000 0.208 11 K C 2.294 178.931 176.600 0.061 0.000 1.048 11 K CA 1.616 57.899 56.287 -0.007 0.000 0.928 11 K CB -0.477 32.004 32.500 -0.032 0.000 0.713 11 K HN 0.483 nan 8.250 nan 0.000 0.442 12 A N 1.387 124.229 122.820 0.036 0.000 1.902 12 A HA -0.132 -4.025 4.320 -13.688 0.000 0.217 12 A C 2.370 180.003 177.584 0.081 0.000 1.181 12 A CA 1.911 53.976 52.037 0.046 0.000 0.623 12 A CB -0.746 18.269 19.000 0.025 0.000 0.818 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 A N -1.810 121.074 122.820 0.105 0.000 1.898 13 A HA -0.168 -4.061 4.320 -13.688 0.000 0.216 13 A C 2.140 179.853 177.584 0.215 0.000 1.181 13 A CA 1.223 53.355 52.037 0.158 0.000 0.620 13 A CB -0.833 18.278 19.000 0.186 0.000 0.819 13 A HN 0.820 nan 8.150 nan 0.000 0.442 14 W N 0.582 121.888 121.300 0.010 0.000 2.467 14 W HA -0.087 -3.658 4.660 -13.718 0.000 0.275 14 W C 2.088 178.624 176.519 0.029 0.000 1.239 14 W CA 0.986 58.346 57.345 0.026 0.000 1.266 14 W CB -0.122 29.322 29.460 -0.026 0.000 1.112 14 W HN 0.436 nan 8.180 nan 0.000 0.576 15 G N 0.766 109.647 108.800 0.134 0.000 2.422 15 G HA2 -0.262 -4.515 3.960 -13.688 0.000 0.218 15 G HA3 -0.262 -4.515 3.960 -13.688 0.000 0.218 15 G C 1.567 176.464 174.900 -0.006 0.000 1.146 15 G CA 0.660 45.786 45.100 0.044 0.000 0.769 15 G HN 0.025 nan 8.290 nan 0.000 0.547 16 K N 0.431 120.843 120.400 0.021 0.000 2.148 16 K HA 0.047 -3.846 4.320 -13.688 0.000 0.204 16 K C 2.604 179.216 176.600 0.019 0.000 1.050 16 K CA 0.453 56.759 56.287 0.032 0.000 0.942 16 K CB -0.760 31.782 32.500 0.070 0.000 0.724 16 K HN 0.280 nan 8.250 nan 0.000 0.446 17 V N 0.804 120.674 119.914 -0.074 0.000 2.287 17 V HA -0.238 -4.331 4.120 -13.688 0.000 0.248 17 V C 1.886 177.824 176.094 -0.259 0.000 1.053 17 V CA 1.908 64.100 62.300 -0.180 0.000 1.027 17 V CB -1.302 30.135 31.823 -0.645 0.000 0.646 17 V HN 0.589 nan 8.190 nan 0.000 0.447 18 G N 0.170 108.798 108.800 -0.287 0.000 2.651 18 G HA2 -0.352 -4.605 3.960 -13.688 0.000 0.315 18 G HA3 -0.352 -4.605 3.960 -13.688 0.000 0.315 18 G C 1.014 175.704 174.900 -0.350 0.000 1.258 18 G CA 0.498 45.447 45.100 -0.252 0.000 1.002 18 G HN 1.091 nan 8.290 nan 0.000 0.551 19 G N -0.992 107.538 108.800 -0.449 0.000 2.848 19 G HA2 0.243 -4.009 3.960 -13.688 0.000 0.208 19 G HA3 0.243 -4.009 3.960 -13.688 0.000 0.208 19 G C 1.010 175.547 174.900 -0.606 0.000 1.152 19 G CA 1.284 46.095 45.100 -0.482 0.000 0.789 19 G HN 0.772 nan 8.290 nan 0.000 0.531 20 H N -0.101 118.685 119.070 -0.473 0.000 2.529 20 H HA 0.331 -3.326 4.556 -13.690 0.000 0.277 20 H C 2.405 177.179 175.328 -0.924 0.000 1.004 20 H CA 0.286 55.877 56.048 -0.762 0.000 1.167 20 H CB 0.228 29.315 29.762 -1.125 0.000 1.445 20 H HN 0.347 nan 8.280 nan 0.000 0.554 21 A N 1.593 124.089 122.820 -0.539 0.000 1.892 21 A HA -0.217 -4.109 4.320 -13.688 0.000 0.218 21 A C 2.679 180.160 177.584 -0.172 0.000 1.188 21 A CA 1.999 53.811 52.037 -0.376 0.000 0.631 21 A CB -0.799 18.070 19.000 -0.218 0.000 0.822 21 A HN 0.422 nan 8.150 nan 0.000 0.447 22 A N -0.588 122.151 122.820 -0.135 0.000 1.908 22 A HA -0.241 -4.133 4.320 -13.688 0.000 0.218 22 A C 2.085 179.637 177.584 -0.053 0.000 1.181 22 A CA 2.017 54.021 52.037 -0.055 0.000 0.627 22 A CB -0.619 18.353 19.000 -0.046 0.000 0.818 22 A HN 0.721 nan 8.150 nan 0.000 0.445 23 E N -1.381 118.740 120.200 -0.133 0.000 2.051 23 E HA -0.221 -4.083 4.350 -13.688 0.000 0.192 23 E C 1.834 178.463 176.600 0.049 0.000 0.991 23 E CA 1.460 57.816 56.400 -0.074 0.000 0.799 23 E CB -0.270 29.337 29.700 -0.154 0.000 0.748 23 E HN 0.681 nan 8.360 nan 0.000 0.449 24 Y N 0.230 120.459 120.300 -0.118 0.000 2.224 24 Y HA -0.016 -3.663 4.550 -13.662 0.000 0.289 24 Y C 2.505 178.395 175.900 -0.016 0.000 1.146 24 Y CA 0.944 58.977 58.100 -0.111 0.000 1.182 24 Y CB -1.383 36.986 38.460 -0.152 0.000 0.983 24 Y HN 0.168 nan 8.280 nan 0.000 0.524 25 G N -0.078 108.821 108.800 0.164 0.000 2.446 25 G HA2 -0.259 -4.512 3.960 -13.688 0.000 0.217 25 G HA3 -0.259 -4.512 3.960 -13.688 0.000 0.217 25 G C 2.002 176.958 174.900 0.093 0.000 1.168 25 G CA 1.566 46.744 45.100 0.130 0.000 0.771 25 G HN 0.477 nan 8.290 nan 0.000 0.551 26 A N 0.645 123.517 122.820 0.088 0.000 1.877 26 A HA -0.070 -3.963 4.320 -13.688 0.000 0.216 26 A C 2.197 179.833 177.584 0.087 0.000 1.186 26 A CA 2.127 54.218 52.037 0.090 0.000 0.620 26 A CB -0.539 18.509 19.000 0.080 0.000 0.822 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 E N -0.242 120.015 120.200 0.096 0.000 2.072 27 E HA -0.087 -3.949 4.350 -13.688 0.000 0.191 27 E C 2.109 178.732 176.600 0.038 0.000 0.985 27 E CA 0.977 57.428 56.400 0.086 0.000 0.801 27 E CB -0.271 29.503 29.700 0.123 0.000 0.750 27 E HN 0.522 nan 8.360 nan 0.000 0.452 28 A N 0.997 123.837 122.820 0.032 0.000 1.940 28 A HA -0.161 -4.054 4.320 -13.688 0.000 0.219 28 A C 2.178 179.714 177.584 -0.079 0.000 1.176 28 A CA 1.159 53.188 52.037 -0.013 0.000 0.631 28 A CB -0.607 18.404 19.000 0.019 0.000 0.814 28 A HN 0.323 nan 8.150 nan 0.000 0.446 29 L N -1.304 119.862 121.223 -0.096 0.000 2.056 29 L HA -0.175 -4.048 4.340 -13.688 0.000 0.207 29 L C 2.602 179.286 176.870 -0.310 0.000 1.078 29 L CA 1.615 56.272 54.840 -0.305 0.000 0.749 29 L CB -0.508 41.439 42.059 -0.187 0.000 0.901 29 L HN 0.438 nan 8.230 nan 0.000 0.433 30 E N 0.016 120.204 120.200 -0.021 0.000 2.070 30 E HA -0.255 -4.118 4.350 -13.688 0.000 0.197 30 E C 2.355 178.978 176.600 0.038 0.000 1.004 30 E CA 1.472 57.935 56.400 0.106 0.000 0.805 30 E CB 0.062 29.831 29.700 0.116 0.000 0.744 30 E HN 0.295 nan 8.360 nan 0.000 0.451 31 R N -0.282 120.203 120.500 -0.026 0.000 2.092 31 R HA -0.065 -3.937 4.340 -13.688 0.000 0.231 31 R C 2.451 178.719 176.300 -0.054 0.000 1.119 31 R CA 1.241 57.311 56.100 -0.050 0.000 0.970 31 R CB -0.241 30.022 30.300 -0.061 0.000 0.864 31 R HN 0.300 nan 8.270 nan 0.000 0.440 32 M N 0.130 119.687 119.600 -0.071 0.000 2.067 32 M HA -0.182 -3.915 4.480 -13.688 0.000 0.260 32 M C 1.406 177.743 176.300 0.063 0.000 1.069 32 M CA 1.851 57.160 55.300 0.015 0.000 1.117 32 M CB -0.073 32.409 32.600 -0.198 0.000 1.334 32 M HN 0.010 nan 8.290 nan 0.000 0.407 33 F N 0.550 120.537 119.950 0.061 0.000 2.126 33 F HA -0.200 -3.882 4.527 -13.681 0.000 0.299 33 F C 2.283 178.090 175.800 0.012 0.000 1.096 33 F CA 1.205 59.228 58.000 0.039 0.000 1.255 33 F CB -1.098 37.896 39.000 -0.009 0.000 0.997 33 F HN 0.178 nan 8.300 nan 0.000 0.479 34 L N -1.134 120.179 121.223 0.149 0.000 2.044 34 L HA -0.178 -4.051 4.340 -13.688 0.000 0.205 34 L C 2.421 179.242 176.870 -0.082 0.000 1.075 34 L CA 1.403 56.257 54.840 0.024 0.000 0.747 34 L CB -0.603 41.441 42.059 -0.026 0.000 0.903 34 L HN 0.079 nan 8.230 nan 0.000 0.435 35 S N -0.670 114.887 115.700 -0.237 0.000 2.406 35 S HA -0.034 -3.776 4.470 -13.688 0.000 0.228 35 S C 0.225 174.429 174.600 -0.660 0.000 1.020 35 S CA 0.870 58.707 58.200 -0.605 0.000 0.965 35 S CB -0.034 62.492 63.200 -1.123 0.000 0.798 35 S HN 0.233 nan 8.310 nan 0.000 0.488 36 F N 0.809 120.808 119.950 0.082 0.000 2.660 36 F HA 0.385 -3.305 4.527 -13.695 0.000 0.352 36 F C -2.273 173.606 175.800 0.132 0.000 1.257 36 F CA -2.527 55.527 58.000 0.091 0.000 1.200 36 F CB 1.094 40.141 39.000 0.079 0.000 1.473 36 F HN -0.063 nan 8.300 nan 0.000 0.561 37 P HA -0.115 nan 4.420 nan 0.000 0.225 37 P C 1.603 179.028 177.300 0.209 0.000 1.148 37 P CA 1.289 64.508 63.100 0.199 0.000 0.779 37 P CB -0.197 31.572 31.700 0.115 0.000 0.780 38 T N -3.232 111.450 114.554 0.212 0.000 2.962 38 T HA -0.126 -3.989 4.350 -13.688 0.000 0.270 38 T C 1.746 176.602 174.700 0.260 0.000 1.088 38 T CA 1.773 63.982 62.100 0.183 0.000 1.127 38 T CB -1.748 67.210 68.868 0.149 0.000 0.883 38 T HN 0.239 nan 8.240 nan 0.000 0.493 39 T N 0.704 115.466 114.554 0.346 0.000 2.849 39 T HA -0.085 -3.947 4.350 -13.688 0.000 0.270 39 T C 1.794 176.866 174.700 0.620 0.000 1.066 39 T CA 0.955 63.343 62.100 0.480 0.000 1.130 39 T CB -0.569 68.531 68.868 0.386 0.000 0.864 39 T HN 0.486 nan 8.240 nan 0.000 0.481 40 K N 1.213 121.878 120.400 0.442 0.000 2.362 40 K HA -0.041 -3.933 4.320 -13.688 0.000 0.200 40 K C 2.612 179.341 176.600 0.215 0.000 1.046 40 K CA 1.486 57.918 56.287 0.242 0.000 0.952 40 K CB -0.459 32.051 32.500 0.018 0.000 0.753 40 K HN 0.708 nan 8.250 nan 0.000 0.466 41 T N -1.865 112.788 114.554 0.164 0.000 3.051 41 T HA -0.139 -4.001 4.350 -13.688 0.000 0.269 41 T C 1.475 176.107 174.700 -0.113 0.000 1.127 41 T CA 0.779 62.874 62.100 -0.007 0.000 1.107 41 T CB -0.316 68.484 68.868 -0.114 0.000 0.898 41 T HN 0.195 nan 8.240 nan 0.000 0.517 42 Y N 0.096 120.413 120.300 0.028 0.000 2.546 42 Y HA 0.385 -3.276 4.550 -13.685 0.000 0.287 42 Y C 0.390 176.014 175.900 -0.460 0.000 1.158 42 Y CA -0.501 57.458 58.100 -0.234 0.000 1.307 42 Y CB 0.031 38.265 38.460 -0.377 0.000 1.036 42 Y HN 0.258 nan 8.280 nan 0.000 0.532 43 F N 0.300 120.238 119.950 -0.019 0.000 2.679 43 F HA 0.328 -3.357 4.527 -13.688 0.000 0.354 43 F C -1.772 173.987 175.800 -0.069 0.000 1.423 43 F CA -2.233 55.617 58.000 -0.250 0.000 1.141 43 F CB 0.573 39.155 39.000 -0.697 0.000 1.168 43 F HN -0.111 nan 8.300 nan 0.000 0.530 44 P HA -0.177 nan 4.420 nan 0.000 0.226 44 P C 1.090 178.542 177.300 0.254 0.000 1.153 44 P CA 1.556 64.760 63.100 0.173 0.000 0.777 44 P CB -0.098 31.665 31.700 0.104 0.000 0.794 45 H N -3.056 116.105 119.070 0.151 0.000 2.539 45 H HA 0.201 -3.455 4.556 -13.687 0.000 0.269 45 H C 0.204 175.710 175.328 0.297 0.000 0.980 45 H CA -0.777 55.382 56.048 0.185 0.000 1.152 45 H CB -0.953 28.911 29.762 0.170 0.000 1.407 45 H HN -0.019 nan 8.280 nan 0.000 0.564 46 F N 2.547 122.352 119.950 -0.241 0.000 2.399 46 F HA 0.167 -3.520 4.527 -13.689 0.000 0.342 46 F C 0.728 176.445 175.800 -0.139 0.000 1.106 46 F CA -1.265 56.597 58.000 -0.230 0.000 1.196 46 F CB 0.851 39.695 39.000 -0.259 0.000 1.163 46 F HN 0.022 nan 8.300 nan 0.000 0.547 47 D N 3.530 123.904 120.400 -0.044 0.000 2.338 47 D HA 0.124 -3.448 4.640 -13.688 0.000 0.255 47 D C 0.148 176.422 176.300 -0.044 0.000 1.237 47 D CA 0.358 54.329 54.000 -0.048 0.000 0.883 47 D CB 0.361 41.113 40.800 -0.081 0.000 1.087 47 D HN 0.512 nan 8.370 nan 0.000 0.485 48 L N 2.777 123.965 121.223 -0.058 0.000 2.857 48 L HA 0.117 -3.755 4.340 -13.688 0.000 0.249 48 L C 0.912 177.754 176.870 -0.047 0.000 1.172 48 L CA -0.374 54.393 54.840 -0.121 0.000 0.980 48 L CB -0.051 41.834 42.059 -0.290 0.000 1.299 48 L HN 0.321 nan 8.230 nan 0.000 0.535 49 S N -1.509 114.182 115.700 -0.014 0.000 2.572 49 S HA -0.046 -3.789 4.470 -13.688 0.000 0.267 49 S C 0.168 174.813 174.600 0.076 0.000 1.361 49 S CA -0.360 57.855 58.200 0.025 0.000 1.009 49 S CB 0.370 63.575 63.200 0.008 0.000 0.888 49 S HN 0.326 nan 8.310 nan 0.000 0.553 50 H N 0.720 119.792 119.070 0.004 0.000 3.046 50 H HA 0.387 -3.270 4.556 -13.689 0.000 0.303 50 H C 1.488 176.824 175.328 0.014 0.000 1.002 50 H CA 0.855 56.913 56.048 0.016 0.000 1.460 50 H CB -0.405 29.364 29.762 0.012 0.000 1.493 50 H HN 1.202 nan 8.280 nan 0.000 0.559 51 G N 3.239 111.959 108.800 -0.133 0.000 2.176 51 G HA2 -0.309 -4.561 3.960 -13.688 0.000 0.253 51 G HA3 -0.309 -4.561 3.960 -13.688 0.000 0.253 51 G C 0.493 175.337 174.900 -0.093 0.000 0.979 51 G CA 0.465 45.428 45.100 -0.228 0.000 0.641 51 G HN 1.071 nan 8.290 nan 0.000 0.530 52 S N 0.328 116.005 115.700 -0.039 0.000 2.626 52 S HA 0.424 -3.318 4.470 -13.688 0.000 0.303 52 S C 1.900 176.482 174.600 -0.030 0.000 1.256 52 S CA 0.760 58.938 58.200 -0.036 0.000 1.069 52 S CB 0.964 64.149 63.200 -0.025 0.000 0.807 52 S HN 1.795 nan 8.310 nan 0.000 0.500 53 A N 4.071 126.862 122.820 -0.049 0.000 2.015 53 A HA -0.096 -3.988 4.320 -13.688 0.000 0.219 53 A C 2.177 179.729 177.584 -0.054 0.000 1.163 53 A CA 1.621 53.633 52.037 -0.042 0.000 0.646 53 A CB -0.776 18.197 19.000 -0.046 0.000 0.806 53 A HN 0.994 nan 8.150 nan 0.000 0.448 54 Q N -0.191 119.543 119.800 -0.110 0.000 2.050 54 Q HA -0.130 -4.003 4.340 -13.688 0.000 0.202 54 Q C 1.874 177.807 176.000 -0.112 0.000 0.980 54 Q CA 2.021 57.691 55.803 -0.221 0.000 0.840 54 Q CB -0.247 28.233 28.738 -0.431 0.000 0.898 54 Q HN 0.383 nan 8.270 nan 0.000 0.424 55 V N 1.315 121.239 119.914 0.017 0.000 2.332 55 V HA -0.299 -4.392 4.120 -13.688 0.000 0.248 55 V C 2.152 178.353 176.094 0.179 0.000 1.055 55 V CA 2.223 64.646 62.300 0.204 0.000 1.038 55 V CB -0.524 31.435 31.823 0.226 0.000 0.651 55 V HN 0.359 nan 8.190 nan 0.000 0.450 56 K N 0.282 120.739 120.400 0.095 0.000 2.057 56 K HA -0.089 -3.981 4.320 -13.688 0.000 0.207 56 K C 2.296 178.943 176.600 0.078 0.000 1.049 56 K CA 1.451 57.784 56.287 0.076 0.000 0.931 56 K CB -0.650 31.873 32.500 0.039 0.000 0.714 56 K HN 0.552 nan 8.250 nan 0.000 0.440 57 G N 0.413 109.253 108.800 0.066 0.000 2.402 57 G HA2 -0.289 -4.542 3.960 -13.688 0.000 0.216 57 G HA3 -0.289 -4.542 3.960 -13.688 0.000 0.216 57 G C 1.296 176.277 174.900 0.135 0.000 1.162 57 G CA 1.032 46.175 45.100 0.071 0.000 0.777 57 G HN 0.315 nan 8.290 nan 0.000 0.539 58 H N 0.697 119.841 119.070 0.123 0.000 2.389 58 H HA 0.024 -3.632 4.556 -13.687 0.000 0.299 58 H C 2.705 178.141 175.328 0.180 0.000 1.081 58 H CA 1.693 57.877 56.048 0.226 0.000 1.345 58 H CB -0.476 29.547 29.762 0.434 0.000 1.393 58 H HN 0.238 nan 8.280 nan 0.000 0.520 59 G N -0.238 108.643 108.800 0.135 0.000 2.422 59 G HA2 -0.257 -4.509 3.960 -13.688 0.000 0.218 59 G HA3 -0.257 -4.509 3.960 -13.688 0.000 0.218 59 G C 1.898 176.824 174.900 0.043 0.000 1.146 59 G CA 0.846 45.989 45.100 0.071 0.000 0.769 59 G HN 0.582 nan 8.290 nan 0.000 0.547 60 A N 0.887 123.732 122.820 0.041 0.000 1.902 60 A HA -0.002 -3.895 4.320 -13.688 0.000 0.217 60 A C 2.319 179.922 177.584 0.032 0.000 1.181 60 A CA 1.894 53.953 52.037 0.036 0.000 0.623 60 A CB -0.314 18.705 19.000 0.031 0.000 0.818 60 A HN 0.379 nan 8.150 nan 0.000 0.443 61 K N -0.441 119.956 120.400 -0.005 0.000 2.057 61 K HA -0.042 -3.935 4.320 -13.688 0.000 0.206 61 K C 1.892 178.481 176.600 -0.019 0.000 1.050 61 K CA 1.311 57.589 56.287 -0.015 0.000 0.935 61 K CB -0.379 32.091 32.500 -0.050 0.000 0.715 61 K HN 0.307 nan 8.250 nan 0.000 0.439 62 V N 1.611 121.479 119.914 -0.078 0.000 2.295 62 V HA -0.258 -4.351 4.120 -13.688 0.000 0.246 62 V C 2.395 178.543 176.094 0.090 0.000 1.049 62 V CA 2.111 64.405 62.300 -0.011 0.000 1.024 62 V CB -0.679 31.133 31.823 -0.019 0.000 0.648 62 V HN 0.357 nan 8.190 nan 0.000 0.447 63 A N -0.184 122.719 122.820 0.138 0.000 1.969 63 A HA -0.057 -3.949 4.320 -13.688 0.000 0.218 63 A C 2.388 180.138 177.584 0.277 0.000 1.169 63 A CA 1.871 54.074 52.037 0.276 0.000 0.635 63 A CB -0.653 18.496 19.000 0.247 0.000 0.810 63 A HN 0.569 nan 8.150 nan 0.000 0.445 64 A N -0.123 122.797 122.820 0.166 0.000 1.930 64 A HA 0.199 -3.694 4.320 -13.688 0.000 0.217 64 A C 2.456 180.117 177.584 0.129 0.000 1.175 64 A CA 1.847 53.974 52.037 0.150 0.000 0.627 64 A CB -0.867 18.192 19.000 0.098 0.000 0.815 64 A HN 0.986 nan 8.150 nan 0.000 0.443 65 A N -0.183 122.698 122.820 0.101 0.000 1.902 65 A HA -0.023 -3.915 4.320 -13.688 0.000 0.217 65 A C 2.154 179.770 177.584 0.053 0.000 1.181 65 A CA 1.450 53.532 52.037 0.074 0.000 0.623 65 A CB -0.537 18.500 19.000 0.062 0.000 0.818 65 A HN 0.470 nan 8.150 nan 0.000 0.443 66 L N -0.976 120.276 121.223 0.047 0.000 2.056 66 L HA -0.137 -4.010 4.340 -13.688 0.000 0.207 66 L C 2.793 179.526 176.870 -0.229 0.000 1.078 66 L CA 1.663 56.466 54.840 -0.063 0.000 0.749 66 L CB -1.007 40.990 42.059 -0.103 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.307 114.214 114.554 -0.054 0.000 2.665 67 T HA -0.289 -4.152 4.350 -13.688 0.000 0.268 67 T C 1.922 176.637 174.700 0.025 0.000 1.035 67 T CA 1.732 63.860 62.100 0.046 0.000 1.151 67 T CB -0.166 68.924 68.868 0.370 0.000 0.862 67 T HN 0.239 nan 8.240 nan 0.000 0.438 68 K N 0.835 121.287 120.400 0.087 0.000 2.074 68 K HA -0.128 -4.021 4.320 -13.688 0.000 0.209 68 K C 2.458 179.171 176.600 0.188 0.000 1.048 68 K CA 1.399 57.771 56.287 0.142 0.000 0.926 68 K CB -0.325 32.243 32.500 0.114 0.000 0.713 68 K HN 0.309 nan 8.250 nan 0.000 0.444 69 A N 0.480 123.367 122.820 0.111 0.000 1.898 69 A HA -0.098 -3.991 4.320 -13.688 0.000 0.216 69 A C 2.205 179.873 177.584 0.139 0.000 1.181 69 A CA 1.527 53.667 52.037 0.171 0.000 0.620 69 A CB -0.566 18.561 19.000 0.211 0.000 0.819 69 A HN 0.181 nan 8.150 nan 0.000 0.442 70 V N 0.440 120.311 119.914 -0.070 0.000 2.490 70 V HA -0.249 -4.341 4.120 -13.688 0.000 0.250 70 V C 2.071 178.075 176.094 -0.150 0.000 1.061 70 V CA 2.200 64.329 62.300 -0.284 0.000 1.064 70 V CB -0.832 30.675 31.823 -0.527 0.000 0.670 70 V HN 0.671 nan 8.190 nan 0.000 0.461 71 E N -1.121 119.024 120.200 -0.092 0.000 2.502 71 E HA -0.031 -3.894 4.350 -13.688 0.000 0.194 71 E C 0.389 176.721 176.600 -0.447 0.000 1.062 71 E CA 0.362 56.624 56.400 -0.230 0.000 0.867 71 E CB 0.053 29.605 29.700 -0.246 0.000 0.888 71 E HN 0.765 nan 8.360 nan 0.000 0.510 72 H N -0.681 118.384 119.070 -0.010 0.000 2.790 72 H HA 0.211 -3.447 4.556 -13.689 0.000 0.232 72 H C 0.822 176.156 175.328 0.011 0.000 1.313 72 H CA -0.165 55.886 56.048 0.004 0.000 1.011 72 H CB 0.192 29.962 29.762 0.015 0.000 2.105 72 H HN -0.016 nan 8.280 nan 0.000 0.580 73 L N -0.105 121.154 121.223 0.061 0.000 2.265 73 L HA -0.132 -4.005 4.340 -13.688 0.000 0.215 73 L C 1.088 177.989 176.870 0.052 0.000 1.117 73 L CA 1.111 55.988 54.840 0.062 0.000 0.782 73 L CB 0.087 42.147 42.059 0.001 0.000 0.914 73 L HN 0.411 nan 8.230 nan 0.000 0.441 74 D N -0.883 119.543 120.400 0.042 0.000 2.348 74 D HA -0.048 -3.621 4.640 -13.688 0.000 0.211 74 D C 0.333 176.652 176.300 0.032 0.000 0.998 74 D CA 0.804 54.821 54.000 0.028 0.000 0.873 74 D CB 0.275 41.084 40.800 0.016 0.000 0.925 74 D HN 0.184 nan 8.370 nan 0.000 0.524 75 D N 0.050 120.485 120.400 0.059 0.000 2.846 75 D HA 0.116 -3.457 4.640 -13.688 0.000 0.279 75 D C 1.169 177.487 176.300 0.030 0.000 1.222 75 D CA -0.199 53.822 54.000 0.035 0.000 0.769 75 D CB -0.029 40.798 40.800 0.044 0.000 1.299 75 D HN -0.120 nan 8.370 nan 0.000 0.537 76 L N 1.027 122.257 121.223 0.010 0.000 2.046 76 L HA 0.009 -3.864 4.340 -13.688 0.000 0.208 76 L C -0.622 176.224 176.870 -0.038 0.000 1.077 76 L CA 1.180 56.018 54.840 -0.003 0.000 0.747 76 L CB -1.110 40.937 42.059 -0.019 0.000 0.896 76 L HN 0.268 nan 8.230 nan 0.000 0.432 77 P HA -0.143 nan 4.420 nan 0.000 0.215 77 P C 1.582 178.923 177.300 0.069 0.000 1.153 77 P CA 1.740 64.726 63.100 -0.189 0.000 0.853 77 P CB -0.178 31.247 31.700 -0.459 0.000 0.788 78 G N 0.003 108.820 108.800 0.029 0.000 2.404 78 G HA2 -0.215 -4.468 3.960 -13.688 0.000 0.215 78 G HA3 -0.215 -4.468 3.960 -13.688 0.000 0.215 78 G C 1.661 176.558 174.900 -0.004 0.000 1.174 78 G CA 0.910 46.037 45.100 0.046 0.000 0.780 78 G HN 0.322 nan 8.290 nan 0.000 0.537 79 A N 0.229 123.006 122.820 -0.072 0.000 1.930 79 A HA 0.231 -3.661 4.320 -13.688 0.000 0.217 79 A C 2.104 179.650 177.584 -0.063 0.000 1.175 79 A CA 0.856 52.784 52.037 -0.181 0.000 0.627 79 A CB -0.210 18.624 19.000 -0.276 0.000 0.815 79 A HN 0.342 nan 8.150 nan 0.000 0.443 80 L N -0.741 120.493 121.223 0.019 0.000 2.700 80 L HA 0.126 -3.747 4.340 -13.688 0.000 0.234 80 L C 2.144 179.087 176.870 0.120 0.000 1.156 80 L CA 0.252 55.129 54.840 0.061 0.000 0.946 80 L CB 0.012 42.100 42.059 0.050 0.000 1.216 80 L HN 0.379 nan 8.230 nan 0.000 0.493 81 S N 0.967 116.738 115.700 0.120 0.000 2.359 81 S HA -0.271 -4.014 4.470 -13.688 0.000 0.224 81 S C 1.898 176.500 174.600 0.004 0.000 1.035 81 S CA 2.149 60.402 58.200 0.088 0.000 1.018 81 S CB 0.108 63.333 63.200 0.042 0.000 0.876 81 S HN 0.592 nan 8.310 nan 0.000 0.448 82 E N 0.091 120.301 120.200 0.017 0.000 2.110 82 E HA -0.091 -3.954 4.350 -13.688 0.000 0.193 82 E C 1.987 178.632 176.600 0.074 0.000 0.988 82 E CA 1.058 57.468 56.400 0.017 0.000 0.804 82 E CB -0.166 29.547 29.700 0.022 0.000 0.745 82 E HN 0.534 nan 8.360 nan 0.000 0.458 83 L N 0.228 121.524 121.223 0.121 0.000 2.217 83 L HA -0.087 -3.960 4.340 -13.688 0.000 0.211 83 L C 2.651 179.692 176.870 0.286 0.000 1.107 83 L CA 0.893 55.872 54.840 0.232 0.000 0.783 83 L CB -0.310 41.876 42.059 0.212 0.000 0.919 83 L HN 0.173 nan 8.230 nan 0.000 0.442 84 S N 0.030 115.837 115.700 0.178 0.000 2.357 84 S HA -0.237 -3.980 4.470 -13.688 0.000 0.221 84 S C 1.702 176.423 174.600 0.200 0.000 1.031 84 S CA 1.683 59.988 58.200 0.175 0.000 0.982 84 S CB -0.158 63.139 63.200 0.161 0.000 0.853 84 S HN 0.475 nan 8.310 nan 0.000 0.458 85 D N 0.461 120.929 120.400 0.113 0.000 2.133 85 D HA -0.157 -3.729 4.640 -13.688 0.000 0.192 85 D C 1.913 178.301 176.300 0.146 0.000 1.001 85 D CA 1.550 55.610 54.000 0.099 0.000 0.844 85 D CB -0.378 40.357 40.800 -0.109 0.000 0.944 85 D HN 0.377 nan 8.370 nan 0.000 0.447 86 L N -0.265 121.025 121.223 0.112 0.000 1.988 86 L HA -0.108 -3.981 4.340 -13.688 0.000 0.207 86 L C 1.945 178.826 176.870 0.018 0.000 1.071 86 L CA 2.037 56.898 54.840 0.035 0.000 0.744 86 L CB -0.959 41.087 42.059 -0.021 0.000 0.893 86 L HN 0.174 nan 8.230 nan 0.000 0.433 87 H N -1.076 118.064 119.070 0.118 0.000 2.436 87 H HA 0.229 -3.426 4.556 -13.685 0.000 0.294 87 H C 1.932 177.316 175.328 0.093 0.000 1.048 87 H CA 1.135 57.266 56.048 0.137 0.000 1.353 87 H CB -0.111 29.811 29.762 0.267 0.000 1.414 87 H HN 0.488 nan 8.280 nan 0.000 0.536 88 A N -0.226 122.690 122.820 0.161 0.000 1.920 88 A HA 0.004 -3.889 4.320 -13.688 0.000 0.209 88 A C 1.515 179.033 177.584 -0.110 0.000 1.229 88 A CA 0.676 52.709 52.037 -0.007 0.000 0.671 88 A CB -0.215 18.728 19.000 -0.095 0.000 0.886 88 A HN 0.363 nan 8.150 nan 0.000 0.461 89 H N -0.175 118.901 119.070 0.010 0.000 2.384 89 H HA 0.150 -3.507 4.556 -13.688 0.000 0.300 89 H C 1.991 177.318 175.328 -0.002 0.000 1.057 89 H CA 1.612 57.656 56.048 -0.007 0.000 1.370 89 H CB 0.157 29.901 29.762 -0.031 0.000 1.417 89 H HN 0.343 nan 8.280 nan 0.000 0.527 90 K N 0.159 120.629 120.400 0.117 0.000 2.054 90 K HA 0.107 -3.785 4.320 -13.688 0.000 0.207 90 K C 1.982 178.599 176.600 0.029 0.000 1.031 90 K CA 0.600 56.918 56.287 0.051 0.000 0.952 90 K CB -0.029 32.483 32.500 0.020 0.000 0.775 90 K HN 0.093 nan 8.250 nan 0.000 0.447 91 L N 0.706 121.940 121.223 0.019 0.000 2.217 91 L HA 0.021 -3.852 4.340 -13.688 0.000 0.211 91 L C 0.301 177.241 176.870 0.117 0.000 1.107 91 L CA 0.430 55.294 54.840 0.040 0.000 0.783 91 L CB -0.323 41.724 42.059 -0.020 0.000 0.919 91 L HN 0.250 nan 8.230 nan 0.000 0.442 92 R N -0.212 120.348 120.500 0.101 0.000 3.336 92 R HA -0.129 -4.002 4.340 -13.688 0.000 0.260 92 R C -0.555 175.864 176.300 0.200 0.000 1.032 92 R CA -0.153 56.014 56.100 0.111 0.000 0.693 92 R CB -2.273 28.071 30.300 0.073 0.000 1.134 92 R HN 0.087 nan 8.270 nan 0.000 0.433 93 V N 1.380 121.412 119.914 0.197 0.000 2.521 93 V HA -0.016 -4.108 4.120 -13.688 0.000 0.286 93 V C 1.132 177.346 176.094 0.201 0.000 1.034 93 V CA -0.065 62.313 62.300 0.129 0.000 1.045 93 V CB 1.069 32.907 31.823 0.024 0.000 0.974 93 V HN 0.188 nan 8.190 nan 0.000 0.480 94 D N 7.224 127.762 120.400 0.230 0.000 2.458 94 D HA 0.057 -3.516 4.640 -13.688 0.000 0.243 94 D C -1.427 174.992 176.300 0.198 0.000 1.146 94 D CA -1.559 52.551 54.000 0.183 0.000 0.877 94 D CB 1.827 42.745 40.800 0.197 0.000 1.176 94 D HN 0.239 nan 8.370 nan 0.000 0.461 95 P HA -0.176 nan 4.420 nan 0.000 0.217 95 P C 1.584 178.981 177.300 0.161 0.000 1.148 95 P CA 0.582 63.769 63.100 0.144 0.000 0.834 95 P CB 0.262 31.968 31.700 0.010 0.000 0.783 96 V N 0.207 120.175 119.914 0.090 0.000 2.469 96 V HA -0.259 -4.351 4.120 -13.688 0.000 0.251 96 V C 2.125 178.223 176.094 0.007 0.000 1.064 96 V CA 1.850 64.169 62.300 0.032 0.000 1.066 96 V CB -1.150 30.682 31.823 0.014 0.000 0.667 96 V HN 0.226 nan 8.190 nan 0.000 0.461 97 N N -0.278 118.440 118.700 0.030 0.000 2.244 97 N HA -0.118 -3.591 4.740 -13.688 0.000 0.183 97 N C 1.763 177.174 175.510 -0.165 0.000 1.016 97 N CA 1.391 54.387 53.050 -0.091 0.000 0.866 97 N CB -0.331 38.056 38.487 -0.168 0.000 0.980 97 N HN 0.477 nan 8.380 nan 0.000 0.430 98 F N 1.853 121.744 119.950 -0.098 0.000 2.216 98 F HA -0.052 -3.740 4.527 -13.692 0.000 0.300 98 F C 2.324 178.076 175.800 -0.079 0.000 1.085 98 F CA 0.991 58.934 58.000 -0.094 0.000 1.326 98 F CB -0.006 38.932 39.000 -0.103 0.000 1.027 98 F HN -0.055 nan 8.300 nan 0.000 0.497 99 K N 0.185 120.632 120.400 0.079 0.000 2.148 99 K HA -0.104 -3.996 4.320 -13.688 0.000 0.204 99 K C 1.957 178.532 176.600 -0.041 0.000 1.050 99 K CA 1.062 57.358 56.287 0.015 0.000 0.942 99 K CB -0.284 32.202 32.500 -0.024 0.000 0.724 99 K HN 0.306 nan 8.250 nan 0.000 0.446 100 L N 0.476 121.604 121.223 -0.158 0.000 2.056 100 L HA -0.157 -4.030 4.340 -13.688 0.000 0.207 100 L C 2.387 179.231 176.870 -0.044 0.000 1.078 100 L CA 0.506 55.169 54.840 -0.296 0.000 0.749 100 L CB -0.412 41.343 42.059 -0.506 0.000 0.901 100 L HN 0.161 nan 8.230 nan 0.000 0.433 101 L N -0.606 120.571 121.223 -0.077 0.000 2.056 101 L HA -0.121 -3.993 4.340 -13.688 0.000 0.207 101 L C 2.578 179.452 176.870 0.008 0.000 1.078 101 L CA 1.701 56.504 54.840 -0.062 0.000 0.749 101 L CB -0.548 41.411 42.059 -0.168 0.000 0.901 101 L HN 0.050 nan 8.230 nan 0.000 0.433 102 S N -1.095 114.626 115.700 0.035 0.000 2.359 102 S HA -0.293 -4.035 4.470 -13.688 0.000 0.224 102 S C 1.964 176.637 174.600 0.120 0.000 1.035 102 S CA 1.570 59.817 58.200 0.079 0.000 1.018 102 S CB -0.657 62.595 63.200 0.087 0.000 0.876 102 S HN 0.784 nan 8.310 nan 0.000 0.448 103 H N 1.664 120.769 119.070 0.059 0.000 2.319 103 H HA -0.007 -3.660 4.556 -13.681 0.000 0.299 103 H C 2.111 177.493 175.328 0.089 0.000 1.092 103 H CA 2.003 58.106 56.048 0.091 0.000 1.302 103 H CB -0.565 29.256 29.762 0.098 0.000 1.373 103 H HN 0.237 nan 8.280 nan 0.000 0.497 104 S N 0.400 116.081 115.700 -0.032 0.000 2.383 104 S HA -0.132 -3.875 4.470 -13.688 0.000 0.229 104 S C 2.292 176.829 174.600 -0.105 0.000 1.030 104 S CA 1.153 59.301 58.200 -0.088 0.000 1.002 104 S CB -0.373 62.841 63.200 0.024 0.000 0.829 104 S HN 0.416 nan 8.310 nan 0.000 0.467 105 L N 1.052 122.256 121.223 -0.033 0.000 2.056 105 L HA -0.036 -3.909 4.340 -13.688 0.000 0.207 105 L C 2.071 178.925 176.870 -0.027 0.000 1.078 105 L CA 1.240 56.089 54.840 0.014 0.000 0.749 105 L CB -0.399 41.723 42.059 0.105 0.000 0.901 105 L HN 0.354 nan 8.230 nan 0.000 0.433 106 L N -1.273 119.930 121.223 -0.034 0.000 2.046 106 L HA -0.225 -4.098 4.340 -13.688 0.000 0.208 106 L C 2.540 179.184 176.870 -0.377 0.000 1.077 106 L CA 0.873 55.663 54.840 -0.083 0.000 0.747 106 L CB -0.649 41.439 42.059 0.048 0.000 0.896 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.209 119.484 119.914 -0.368 0.000 2.252 107 V HA -0.337 -4.430 4.120 -13.688 0.000 0.249 107 V C 2.598 178.479 176.094 -0.355 0.000 1.056 107 V CA 2.537 64.608 62.300 -0.382 0.000 1.022 107 V CB -0.879 30.726 31.823 -0.363 0.000 0.641 107 V HN 0.504 nan 8.190 nan 0.000 0.445 108 T N 0.455 114.851 114.554 -0.263 0.000 2.684 108 T HA -0.179 -4.042 4.350 -13.688 0.000 0.267 108 T C 1.864 176.364 174.700 -0.333 0.000 1.036 108 T CA 1.805 63.779 62.100 -0.210 0.000 1.148 108 T CB -0.355 68.443 68.868 -0.116 0.000 0.863 108 T HN 0.314 nan 8.240 nan 0.000 0.436 109 L N 0.632 121.627 121.223 -0.381 0.000 2.093 109 L HA -0.032 -3.905 4.340 -13.688 0.000 0.208 109 L C 3.045 179.551 176.870 -0.607 0.000 1.085 109 L CA 1.099 55.693 54.840 -0.411 0.000 0.755 109 L CB -0.663 41.341 42.059 -0.093 0.000 0.904 109 L HN 0.246 nan 8.230 nan 0.000 0.435 110 A N 0.085 122.277 122.820 -1.046 0.000 1.930 110 A HA -0.199 -4.092 4.320 -13.688 0.000 0.217 110 A C 2.546 179.822 177.584 -0.513 0.000 1.175 110 A CA 1.846 53.197 52.037 -1.143 0.000 0.627 110 A CB -0.602 17.666 19.000 -1.220 0.000 0.815 110 A HN 0.505 nan 8.150 nan 0.000 0.443 111 S N -1.168 114.259 115.700 -0.456 0.000 2.406 111 S HA -0.166 -3.909 4.470 -13.688 0.000 0.228 111 S C 1.795 176.137 174.600 -0.430 0.000 1.020 111 S CA 1.262 59.220 58.200 -0.403 0.000 0.965 111 S CB -0.701 62.250 63.200 -0.416 0.000 0.798 111 S HN 0.686 nan 8.310 nan 0.000 0.488 112 H N 0.455 119.307 119.070 -0.362 0.000 2.547 112 H HA 0.386 -3.280 4.556 -13.704 0.000 0.272 112 H C 0.252 175.465 175.328 -0.193 0.000 0.971 112 H CA 0.618 56.479 56.048 -0.313 0.000 1.245 112 H CB 0.322 29.730 29.762 -0.590 0.000 1.440 112 H HN 0.380 nan 8.280 nan 0.000 0.540 113 L N 2.368 123.548 121.223 -0.072 0.000 2.839 113 L HA 0.191 -3.681 4.340 -13.688 0.000 0.259 113 L C -1.618 175.279 176.870 0.045 0.000 1.369 113 L CA -1.136 53.717 54.840 0.021 0.000 0.845 113 L CB 1.422 43.530 42.059 0.081 0.000 1.181 113 L HN -0.063 nan 8.230 nan 0.000 0.529 114 P HA -0.135 nan 4.420 nan 0.000 0.219 114 P C 1.153 178.498 177.300 0.075 0.000 1.146 114 P CA 1.239 64.354 63.100 0.024 0.000 0.808 114 P CB 0.480 32.169 31.700 -0.018 0.000 0.779 115 S N -0.560 115.180 115.700 0.066 0.000 2.470 115 S HA -0.000 -3.743 4.470 -13.688 0.000 0.222 115 S C 1.476 176.124 174.600 0.080 0.000 1.024 115 S CA 0.604 58.842 58.200 0.063 0.000 0.931 115 S CB -0.322 62.904 63.200 0.044 0.000 0.791 115 S HN 0.255 nan 8.310 nan 0.000 0.513 116 D N 0.348 120.809 120.400 0.103 0.000 2.305 116 D HA 0.058 -3.515 4.640 -13.688 0.000 0.206 116 D C 0.160 176.538 176.300 0.132 0.000 0.974 116 D CA 0.365 54.428 54.000 0.104 0.000 0.871 116 D CB -0.019 40.844 40.800 0.105 0.000 0.947 116 D HN 0.302 nan 8.370 nan 0.000 0.516 117 F N 3.455 123.416 119.950 0.019 0.000 2.651 117 F HA 0.028 4.532 4.527 -0.038 0.000 0.369 117 F C 1.013 176.840 175.800 0.045 0.000 1.187 117 F CA -0.391 57.622 58.000 0.022 0.000 1.335 117 F CB -0.593 38.394 39.000 -0.022 0.000 1.707 117 F HN -0.254 nan 8.300 nan 0.000 0.637 118 T N 0.353 114.879 114.554 -0.047 0.000 2.748 118 T HA 0.155 -3.707 4.350 -13.688 0.000 0.304 118 T C -1.504 173.143 174.700 -0.088 0.000 1.041 118 T CA -1.355 60.728 62.100 -0.028 0.000 1.033 118 T CB 0.833 69.688 68.868 -0.023 0.000 0.995 118 T HN 0.098 nan 8.240 nan 0.000 0.536 119 P HA 0.031 nan 4.420 nan 0.000 0.218 119 P C 1.501 178.754 177.300 -0.079 0.000 1.149 119 P CA 1.257 64.343 63.100 -0.024 0.000 0.817 119 P CB -0.284 31.411 31.700 -0.008 0.000 0.785 120 A N -0.871 121.906 122.820 -0.072 0.000 1.930 120 A HA -0.074 -3.967 4.320 -13.688 0.000 0.215 120 A C 2.267 179.799 177.584 -0.086 0.000 1.176 120 A CA 1.212 53.208 52.037 -0.068 0.000 0.632 120 A CB -1.457 17.516 19.000 -0.045 0.000 0.819 120 A HN 0.008 nan 8.150 nan 0.000 0.445 121 V N -0.453 119.383 119.914 -0.131 0.000 2.358 121 V HA -0.275 -4.368 4.120 -13.688 0.000 0.246 121 V C 2.391 178.346 176.094 -0.233 0.000 1.047 121 V CA 2.222 64.423 62.300 -0.164 0.000 1.035 121 V CB -0.986 30.727 31.823 -0.184 0.000 0.658 121 V HN 0.854 nan 8.190 nan 0.000 0.452 122 H N 0.192 118.925 119.070 -0.562 0.000 2.321 122 H HA -0.172 -3.786 4.556 -13.616 0.000 0.300 122 H C 2.282 177.509 175.328 -0.169 0.000 1.087 122 H CA 1.415 57.117 56.048 -0.577 0.000 1.319 122 H CB 0.069 29.513 29.762 -0.530 0.000 1.379 122 H HN 0.405 nan 8.280 nan 0.000 0.501 123 A N 0.237 123.018 122.820 -0.065 0.000 1.892 123 A HA -0.206 -4.098 4.320 -13.688 0.000 0.218 123 A C 2.579 180.173 177.584 0.017 0.000 1.188 123 A CA 2.064 54.059 52.037 -0.069 0.000 0.631 123 A CB -0.833 18.114 19.000 -0.088 0.000 0.822 123 A HN 0.522 nan 8.150 nan 0.000 0.447 124 S N -0.313 115.394 115.700 0.011 0.000 2.387 124 S HA -0.014 -3.756 4.470 -13.688 0.000 0.226 124 S C 1.795 176.461 174.600 0.110 0.000 1.026 124 S CA 1.277 59.499 58.200 0.037 0.000 0.972 124 S CB -0.390 62.810 63.200 0.001 0.000 0.814 124 S HN 0.489 nan 8.310 nan 0.000 0.477 125 L N 1.138 122.441 121.223 0.133 0.000 2.093 125 L HA -0.120 -3.992 4.340 -13.688 0.000 0.208 125 L C 2.346 179.391 176.870 0.292 0.000 1.085 125 L CA 1.287 56.282 54.840 0.258 0.000 0.755 125 L CB -0.515 41.706 42.059 0.269 0.000 0.904 125 L HN 0.256 nan 8.230 nan 0.000 0.435 126 D N 0.217 120.760 120.400 0.238 0.000 2.117 126 D HA -0.197 -3.770 4.640 -13.688 0.000 0.197 126 D C 2.168 178.546 176.300 0.130 0.000 0.987 126 D CA 1.363 55.482 54.000 0.199 0.000 0.829 126 D CB 0.191 41.105 40.800 0.190 0.000 0.961 126 D HN 0.100 nan 8.370 nan 0.000 0.460 127 K N -0.841 119.630 120.400 0.118 0.000 2.057 127 K HA -0.115 -4.008 4.320 -13.688 0.000 0.207 127 K C 2.030 178.693 176.600 0.106 0.000 1.049 127 K CA 0.986 57.323 56.287 0.084 0.000 0.931 127 K CB -0.336 32.205 32.500 0.069 0.000 0.714 127 K HN 0.207 nan 8.250 nan 0.000 0.440 128 F N 1.873 121.826 119.950 0.005 0.000 2.102 128 F HA -0.157 -3.850 4.527 -13.701 0.000 0.298 128 F C 1.640 177.434 175.800 -0.011 0.000 1.105 128 F CA 1.385 59.376 58.000 -0.015 0.000 1.239 128 F CB -0.319 38.668 39.000 -0.022 0.000 0.991 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N 0.051 121.149 121.223 -0.209 0.000 2.141 129 L HA -0.104 -3.977 4.340 -13.688 0.000 0.209 129 L C 2.812 179.569 176.870 -0.189 0.000 1.094 129 L CA 0.970 55.616 54.840 -0.323 0.000 0.763 129 L CB -1.225 40.790 42.059 -0.072 0.000 0.908 129 L HN 0.274 nan 8.230 nan 0.000 0.437 130 A N 0.053 122.822 122.820 -0.085 0.000 1.933 130 A HA -0.216 -4.109 4.320 -13.688 0.000 0.218 130 A C 2.113 179.625 177.584 -0.120 0.000 1.175 130 A CA 1.770 53.765 52.037 -0.070 0.000 0.628 130 A CB -0.615 18.369 19.000 -0.027 0.000 0.814 130 A HN 0.465 nan 8.150 nan 0.000 0.444 131 N N -0.092 118.530 118.700 -0.131 0.000 2.106 131 N HA -0.117 -3.589 4.740 -13.688 0.000 0.188 131 N C 1.760 177.152 175.510 -0.198 0.000 1.029 131 N CA 1.550 54.520 53.050 -0.133 0.000 0.848 131 N CB -0.150 38.294 38.487 -0.073 0.000 1.007 131 N HN 0.262 nan 8.380 nan 0.000 0.423 132 V N 1.122 120.854 119.914 -0.304 0.000 2.287 132 V HA -0.225 -4.317 4.120 -13.688 0.000 0.248 132 V C 2.278 178.220 176.094 -0.254 0.000 1.053 132 V CA 1.587 63.704 62.300 -0.304 0.000 1.027 132 V CB -0.545 30.998 31.823 -0.467 0.000 0.646 132 V HN 0.276 nan 8.190 nan 0.000 0.447 133 S N -0.642 114.910 115.700 -0.246 0.000 2.368 133 S HA -0.197 -3.940 4.470 -13.688 0.000 0.225 133 S C 2.076 176.373 174.600 -0.505 0.000 1.030 133 S CA 1.863 59.823 58.200 -0.401 0.000 0.999 133 S CB -0.412 62.685 63.200 -0.172 0.000 0.844 133 S HN 0.688 nan 8.310 nan 0.000 0.459 134 T N 2.095 116.471 114.554 -0.296 0.000 2.720 134 T HA -0.074 -3.937 4.350 -13.688 0.000 0.268 134 T C 1.919 176.489 174.700 -0.217 0.000 1.037 134 T CA 1.249 63.207 62.100 -0.237 0.000 1.144 134 T CB -0.413 68.357 68.868 -0.164 0.000 0.864 134 T HN 0.178 nan 8.240 nan 0.000 0.444 135 V N 1.551 121.345 119.914 -0.200 0.000 2.295 135 V HA -0.087 -4.180 4.120 -13.688 0.000 0.246 135 V C 2.463 178.538 176.094 -0.032 0.000 1.049 135 V CA 1.394 63.622 62.300 -0.119 0.000 1.024 135 V CB -0.572 31.183 31.823 -0.112 0.000 0.648 135 V HN 0.461 nan 8.190 nan 0.000 0.447 136 L N 0.650 121.761 121.223 -0.187 0.000 2.291 136 L HA -0.083 -3.956 4.340 -13.688 0.000 0.214 136 L C 2.344 179.065 176.870 -0.249 0.000 1.120 136 L CA 1.961 56.688 54.840 -0.188 0.000 0.799 136 L CB -0.963 40.914 42.059 -0.303 0.000 0.925 136 L HN 0.611 nan 8.230 nan 0.000 0.446 137 T N -5.456 108.856 114.554 -0.404 0.000 3.086 137 T HA 0.130 -3.732 4.350 -13.688 0.000 0.250 137 T C 0.796 175.419 174.700 -0.128 0.000 1.074 137 T CA -0.233 61.691 62.100 -0.294 0.000 0.988 137 T CB 0.231 68.861 68.868 -0.397 0.000 0.988 137 T HN -0.017 nan 8.240 nan 0.000 0.530 138 S N 1.524 117.201 115.700 -0.038 0.000 2.541 138 S HA 0.467 -3.276 4.470 -13.688 0.000 0.283 138 S C -0.318 174.353 174.600 0.118 0.000 1.196 138 S CA -0.860 57.372 58.200 0.054 0.000 1.062 138 S CB 1.251 64.517 63.200 0.111 0.000 1.009 138 S HN 0.337 nan 8.310 nan 0.000 0.502 139 K N 2.478 122.890 120.400 0.021 0.000 2.292 139 K HA 0.270 -3.623 4.320 -13.688 0.000 0.270 139 K C -0.553 176.131 176.600 0.139 0.000 1.062 139 K CA -0.304 55.950 56.287 -0.055 0.000 0.916 139 K CB 0.508 32.842 32.500 -0.276 0.000 1.166 139 K HN 0.836 nan 8.250 nan 0.000 0.458 140 Y N 0.568 120.932 120.300 0.106 0.000 2.610 140 Y HA 0.316 -3.347 4.550 -13.688 0.000 0.254 140 Y C -0.162 175.772 175.900 0.057 0.000 1.110 140 Y CA -1.108 57.025 58.100 0.055 0.000 1.238 140 Y CB 0.272 38.745 38.460 0.021 0.000 1.322 140 Y HN 0.267 nan 8.280 nan 0.000 0.547 141 R N 0.000 120.420 120.500 -0.134 0.000 2.786 141 R HA 0.000 -3.873 4.340 -13.688 0.000 0.208 141 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 141 R CB 0.000 30.165 30.300 -0.225 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535