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 1y46_1_A 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 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 3.005 124.242 121.223 0.023 0.000 2.417 2 L HA 0.585 4.924 4.340 -0.002 0.000 0.268 2 L C 0.710 177.593 176.870 0.022 0.000 1.158 2 L CA 0.184 55.045 54.840 0.036 0.000 0.819 2 L CB 1.353 43.452 42.059 0.066 0.000 1.112 2 L HN 0.890 nan 8.230 nan 0.000 0.458 3 S N 1.234 116.945 115.700 0.018 0.000 2.718 3 S HA 0.489 4.958 4.470 -0.002 0.000 0.300 3 S C -2.095 172.510 174.600 0.009 0.000 1.117 3 S CA -1.447 56.759 58.200 0.010 0.000 1.002 3 S CB 1.695 64.897 63.200 0.005 0.000 1.092 3 S HN 0.337 nan 8.310 nan 0.000 0.542 4 P HA -0.116 nan 4.420 nan 0.000 0.216 4 P C 1.565 178.865 177.300 0.001 0.000 1.153 4 P CA 2.137 65.239 63.100 0.004 0.000 0.858 4 P CB -0.255 31.446 31.700 0.002 0.000 0.789 5 A N -0.181 122.639 122.820 0.000 0.000 1.902 5 A HA -0.230 4.088 4.320 -0.002 0.000 0.217 5 A C 2.032 179.615 177.584 -0.003 0.000 1.181 5 A CA 2.073 54.108 52.037 -0.002 0.000 0.623 5 A CB -1.409 17.589 19.000 -0.003 0.000 0.818 5 A HN 0.111 nan 8.150 nan 0.000 0.443 6 D N 0.039 120.440 120.400 0.002 0.000 2.104 6 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 6 D C 1.923 178.218 176.300 -0.008 0.000 0.994 6 D CA 1.628 55.632 54.000 0.007 0.000 0.830 6 D CB -0.327 40.491 40.800 0.029 0.000 0.959 6 D HN 0.531 nan 8.370 nan 0.000 0.452 7 K N 0.119 120.516 120.400 -0.006 0.000 2.026 7 K HA -0.084 4.234 4.320 -0.002 0.000 0.208 7 K C 2.273 178.849 176.600 -0.041 0.000 1.048 7 K CA 1.224 57.495 56.287 -0.026 0.000 0.929 7 K CB -0.317 32.179 32.500 -0.007 0.000 0.713 7 K HN 0.021 nan 8.250 nan 0.000 0.439 8 T N 1.217 115.759 114.554 -0.022 0.000 2.746 8 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 8 T C 1.520 176.209 174.700 -0.017 0.000 1.039 8 T CA 1.487 63.577 62.100 -0.017 0.000 1.142 8 T CB -0.318 68.545 68.868 -0.008 0.000 0.866 8 T HN 0.332 nan 8.240 nan 0.000 0.444 9 N N 0.146 118.835 118.700 -0.017 0.000 2.188 9 N HA -0.063 4.676 4.740 -0.002 0.000 0.184 9 N C 1.788 177.288 175.510 -0.015 0.000 1.018 9 N CA 0.698 53.742 53.050 -0.010 0.000 0.858 9 N CB -0.058 38.424 38.487 -0.007 0.000 0.989 9 N HN 0.128 nan 8.380 nan 0.000 0.426 10 V N 1.621 121.494 119.914 -0.068 0.000 2.453 10 V HA -0.159 3.959 4.120 -0.002 0.000 0.247 10 V C 2.071 178.107 176.094 -0.097 0.000 1.048 10 V CA 1.454 63.660 62.300 -0.157 0.000 1.049 10 V CB -0.273 31.290 31.823 -0.433 0.000 0.672 10 V HN 0.256 nan 8.190 nan 0.000 0.457 11 K N 0.185 120.541 120.400 -0.073 0.000 2.057 11 K HA -0.091 4.227 4.320 -0.002 0.000 0.206 11 K C 2.325 178.948 176.600 0.038 0.000 1.050 11 K CA 1.400 57.678 56.287 -0.015 0.000 0.935 11 K CB -0.389 32.095 32.500 -0.026 0.000 0.715 11 K HN 0.455 nan 8.250 nan 0.000 0.439 12 A N 1.879 124.714 122.820 0.025 0.000 1.851 12 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 12 A C 2.450 180.071 177.584 0.061 0.000 1.195 12 A CA 2.152 54.210 52.037 0.036 0.000 0.622 12 A CB -0.874 18.141 19.000 0.025 0.000 0.831 12 A HN 0.335 nan 8.150 nan 0.000 0.444 13 A N -1.809 121.060 122.820 0.083 0.000 1.877 13 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 13 A C 2.182 179.852 177.584 0.144 0.000 1.186 13 A CA 1.429 53.538 52.037 0.121 0.000 0.620 13 A CB -0.984 18.114 19.000 0.164 0.000 0.822 13 A HN 0.820 nan 8.150 nan 0.000 0.443 14 W N 0.652 121.940 121.300 -0.021 0.000 2.374 14 W HA -0.132 4.527 4.660 -0.002 0.000 0.288 14 W C 2.176 178.692 176.519 -0.003 0.000 1.218 14 W CA 1.352 58.689 57.345 -0.014 0.000 1.245 14 W CB -0.391 29.027 29.460 -0.070 0.000 1.126 14 W HN 0.427 nan 8.180 nan 0.000 0.545 15 G N 0.867 109.729 108.800 0.104 0.000 2.446 15 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.217 15 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.217 15 G C 1.582 176.464 174.900 -0.031 0.000 1.168 15 G CA 0.887 46.004 45.100 0.029 0.000 0.771 15 G HN 0.014 nan 8.290 nan 0.000 0.551 16 K N 0.275 120.666 120.400 -0.016 0.000 2.209 16 K HA 0.032 4.351 4.320 -0.002 0.000 0.204 16 K C 2.597 179.168 176.600 -0.048 0.000 1.048 16 K CA 0.386 56.665 56.287 -0.014 0.000 0.940 16 K CB -0.592 31.919 32.500 0.018 0.000 0.729 16 K HN 0.296 nan 8.250 nan 0.000 0.451 17 V N 0.259 120.076 119.914 -0.163 0.000 2.295 17 V HA -0.186 3.932 4.120 -0.002 0.000 0.246 17 V C 1.813 177.739 176.094 -0.279 0.000 1.049 17 V CA 1.780 63.910 62.300 -0.284 0.000 1.024 17 V CB -1.016 30.340 31.823 -0.779 0.000 0.648 17 V HN 0.605 nan 8.190 nan 0.000 0.447 18 G N 0.084 108.714 108.800 -0.284 0.000 2.629 18 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.313 18 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.313 18 G C 0.688 175.422 174.900 -0.277 0.000 1.217 18 G CA 0.538 45.510 45.100 -0.212 0.000 0.994 18 G HN 1.471 nan 8.290 nan 0.000 0.549 19 A N -0.333 122.285 122.820 -0.336 0.000 2.988 19 A HA 0.587 4.905 4.320 -0.002 0.000 0.288 19 A C 0.906 178.119 177.584 -0.619 0.000 1.385 19 A CA 0.764 52.568 52.037 -0.388 0.000 1.001 19 A CB -0.314 18.489 19.000 -0.328 0.000 1.071 19 A HN 0.661 nan 8.150 nan 0.000 0.608 20 H N -1.322 117.457 119.070 -0.485 0.000 3.058 20 H HA 0.260 4.815 4.556 -0.003 0.000 0.266 20 H C 2.092 176.873 175.328 -0.912 0.000 1.135 20 H CA 0.644 56.226 56.048 -0.777 0.000 1.174 20 H CB 0.335 29.369 29.762 -1.214 0.000 1.581 20 H HN 0.570 nan 8.280 nan 0.000 0.553 21 A N 1.187 123.701 122.820 -0.510 0.000 1.884 21 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 21 A C 2.651 180.148 177.584 -0.146 0.000 1.197 21 A CA 2.074 53.912 52.037 -0.331 0.000 0.637 21 A CB -1.212 17.693 19.000 -0.158 0.000 0.827 21 A HN 0.435 nan 8.150 nan 0.000 0.450 22 G N -0.556 108.172 108.800 -0.122 0.000 2.514 22 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.217 22 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.217 22 G C 1.480 176.354 174.900 -0.043 0.000 1.198 22 G CA 1.337 46.405 45.100 -0.052 0.000 0.780 22 G HN 0.736 nan 8.290 nan 0.000 0.565 23 E N -0.693 119.452 120.200 -0.091 0.000 2.097 23 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 23 E C 2.232 178.889 176.600 0.095 0.000 1.000 23 E CA 1.345 57.728 56.400 -0.029 0.000 0.804 23 E CB -0.282 29.378 29.700 -0.068 0.000 0.740 23 E HN 0.519 nan 8.360 nan 0.000 0.454 24 Y N 0.041 120.259 120.300 -0.137 0.000 2.314 24 Y HA 0.081 4.629 4.550 -0.003 0.000 0.293 24 Y C 2.519 178.380 175.900 -0.065 0.000 1.129 24 Y CA 0.858 58.858 58.100 -0.167 0.000 1.201 24 Y CB -1.195 37.117 38.460 -0.247 0.000 0.999 24 Y HN 0.187 nan 8.280 nan 0.000 0.541 25 G N -0.122 108.752 108.800 0.123 0.000 2.421 25 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.216 25 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.216 25 G C 1.972 176.887 174.900 0.025 0.000 1.171 25 G CA 1.274 46.419 45.100 0.076 0.000 0.775 25 G HN 0.440 nan 8.290 nan 0.000 0.543 26 A N 0.633 123.469 122.820 0.027 0.000 1.873 26 A HA -0.012 4.307 4.320 -0.002 0.000 0.215 26 A C 2.161 179.752 177.584 0.012 0.000 1.186 26 A CA 2.005 54.051 52.037 0.017 0.000 0.616 26 A CB -0.511 18.497 19.000 0.013 0.000 0.823 26 A HN 0.480 nan 8.150 nan 0.000 0.442 27 E N -0.034 120.186 120.200 0.033 0.000 2.085 27 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 27 E C 2.136 178.732 176.600 -0.006 0.000 0.994 27 E CA 1.127 57.545 56.400 0.030 0.000 0.801 27 E CB -0.284 29.454 29.700 0.064 0.000 0.743 27 E HN 0.524 nan 8.360 nan 0.000 0.453 28 A N 1.151 123.966 122.820 -0.009 0.000 1.892 28 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 28 A C 2.229 179.750 177.584 -0.105 0.000 1.188 28 A CA 1.495 53.509 52.037 -0.037 0.000 0.631 28 A CB -0.792 18.206 19.000 -0.004 0.000 0.822 28 A HN 0.334 nan 8.150 nan 0.000 0.447 29 L N -1.054 120.083 121.223 -0.143 0.000 2.046 29 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 29 L C 2.723 179.363 176.870 -0.383 0.000 1.077 29 L CA 1.887 56.514 54.840 -0.354 0.000 0.747 29 L CB -0.510 41.403 42.059 -0.243 0.000 0.896 29 L HN 0.572 nan 8.230 nan 0.000 0.432 30 E N 0.290 120.444 120.200 -0.076 0.000 2.077 30 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 30 E C 2.360 178.980 176.600 0.033 0.000 0.989 30 E CA 0.948 57.393 56.400 0.076 0.000 0.800 30 E CB 0.130 29.884 29.700 0.090 0.000 0.746 30 E HN 0.378 nan 8.360 nan 0.000 0.452 31 R N 0.032 120.519 120.500 -0.021 0.000 2.091 31 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 31 R C 2.513 178.799 176.300 -0.024 0.000 1.136 31 R CA 1.717 57.803 56.100 -0.023 0.000 0.959 31 R CB -0.334 29.943 30.300 -0.039 0.000 0.856 31 R HN 0.314 nan 8.270 nan 0.000 0.437 32 M N -0.006 119.549 119.600 -0.076 0.000 2.132 32 M HA -0.147 4.331 4.480 -0.002 0.000 0.263 32 M C 1.357 177.683 176.300 0.044 0.000 1.065 32 M CA 1.716 57.014 55.300 -0.004 0.000 1.122 32 M CB 0.010 32.502 32.600 -0.180 0.000 1.365 32 M HN 0.013 nan 8.290 nan 0.000 0.411 33 F N 0.539 120.539 119.950 0.085 0.000 2.216 33 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 33 F C 2.007 177.832 175.800 0.043 0.000 1.085 33 F CA 1.177 59.219 58.000 0.070 0.000 1.326 33 F CB -0.866 38.153 39.000 0.032 0.000 1.027 33 F HN 0.157 nan 8.300 nan 0.000 0.497 34 L N -1.730 119.589 121.223 0.161 0.000 2.202 34 L HA -0.074 4.265 4.340 -0.002 0.000 0.205 34 L C 2.322 179.153 176.870 -0.064 0.000 1.083 34 L CA 0.827 55.701 54.840 0.056 0.000 0.790 34 L CB -0.654 41.426 42.059 0.035 0.000 0.942 34 L HN -0.032 nan 8.230 nan 0.000 0.452 35 S N -0.455 115.125 115.700 -0.200 0.000 2.395 35 S HA 0.049 4.517 4.470 -0.002 0.000 0.225 35 S C 0.284 174.425 174.600 -0.765 0.000 1.027 35 S CA 0.806 58.670 58.200 -0.560 0.000 0.965 35 S CB 0.039 62.747 63.200 -0.820 0.000 0.812 35 S HN 0.175 nan 8.310 nan 0.000 0.482 36 F N 0.802 120.815 119.950 0.105 0.000 2.564 36 F HA 0.417 4.943 4.527 -0.002 0.000 0.361 36 F C -2.382 173.507 175.800 0.148 0.000 1.161 36 F CA -2.577 55.490 58.000 0.112 0.000 1.198 36 F CB 0.970 40.035 39.000 0.107 0.000 1.424 36 F HN -0.065 nan 8.300 nan 0.000 0.517 37 P HA -0.145 nan 4.420 nan 0.000 0.221 37 P C 1.716 179.141 177.300 0.208 0.000 1.145 37 P CA 1.489 64.708 63.100 0.198 0.000 0.795 37 P CB -0.088 31.683 31.700 0.118 0.000 0.775 38 T N -3.841 110.839 114.554 0.210 0.000 2.929 38 T HA -0.149 4.199 4.350 -0.002 0.000 0.271 38 T C 1.646 176.470 174.700 0.207 0.000 1.085 38 T CA 1.793 63.990 62.100 0.163 0.000 1.125 38 T CB -1.719 67.236 68.868 0.145 0.000 0.874 38 T HN 0.238 nan 8.240 nan 0.000 0.494 39 T N -0.168 114.584 114.554 0.331 0.000 3.072 39 T HA 0.096 4.444 4.350 -0.002 0.000 0.266 39 T C 1.706 176.755 174.700 0.582 0.000 1.127 39 T CA 0.412 62.793 62.100 0.469 0.000 1.107 39 T CB -0.425 68.716 68.868 0.454 0.000 0.910 39 T HN 0.434 nan 8.240 nan 0.000 0.513 40 K N 1.402 122.053 120.400 0.418 0.000 2.439 40 K HA -0.021 4.297 4.320 -0.002 0.000 0.197 40 K C 2.427 179.119 176.600 0.154 0.000 1.041 40 K CA 1.364 57.806 56.287 0.258 0.000 0.970 40 K CB -0.315 32.220 32.500 0.058 0.000 0.773 40 K HN 0.660 nan 8.250 nan 0.000 0.479 41 T N -1.972 112.602 114.554 0.034 0.000 3.051 41 T HA -0.114 4.234 4.350 -0.002 0.000 0.269 41 T C 1.301 175.843 174.700 -0.264 0.000 1.127 41 T CA 0.742 62.747 62.100 -0.158 0.000 1.107 41 T CB -0.231 68.461 68.868 -0.293 0.000 0.898 41 T HN 0.152 nan 8.240 nan 0.000 0.517 42 Y N -0.127 120.192 120.300 0.031 0.000 2.482 42 Y HA 0.449 4.998 4.550 -0.002 0.000 0.270 42 Y C 0.406 176.022 175.900 -0.473 0.000 1.152 42 Y CA -1.149 56.819 58.100 -0.221 0.000 1.292 42 Y CB 0.161 38.444 38.460 -0.294 0.000 1.070 42 Y HN 0.267 nan 8.280 nan 0.000 0.528 43 F N 0.382 120.346 119.950 0.023 0.000 2.688 43 F HA 0.344 4.869 4.527 -0.003 0.000 0.376 43 F C -1.860 173.914 175.800 -0.043 0.000 1.428 43 F CA -1.797 56.100 58.000 -0.170 0.000 1.156 43 F CB 0.741 39.495 39.000 -0.411 0.000 1.141 43 F HN -0.119 nan 8.300 nan 0.000 0.521 44 P HA -0.131 nan 4.420 nan 0.000 0.231 44 P C 1.033 178.472 177.300 0.231 0.000 1.168 44 P CA 1.327 64.523 63.100 0.160 0.000 0.779 44 P CB -0.103 31.649 31.700 0.087 0.000 0.844 45 H N -2.894 116.235 119.070 0.099 0.000 2.539 45 H HA 0.234 4.788 4.556 -0.003 0.000 0.269 45 H C -0.066 175.462 175.328 0.333 0.000 0.980 45 H CA -0.823 55.321 56.048 0.161 0.000 1.152 45 H CB -0.841 29.002 29.762 0.135 0.000 1.407 45 H HN -0.019 nan 8.280 nan 0.000 0.564 46 F N 2.005 121.812 119.950 -0.239 0.000 2.432 46 F HA 0.244 4.770 4.527 -0.002 0.000 0.329 46 F C 0.553 176.276 175.800 -0.129 0.000 1.076 46 F CA -1.755 56.106 58.000 -0.232 0.000 1.018 46 F CB 1.363 40.239 39.000 -0.206 0.000 1.201 46 F HN 0.009 nan 8.300 nan 0.000 0.489 47 D N 3.245 123.616 120.400 -0.050 0.000 2.316 47 D HA 0.166 4.805 4.640 -0.002 0.000 0.245 47 D C 0.268 176.533 176.300 -0.058 0.000 1.171 47 D CA 0.073 54.043 54.000 -0.051 0.000 0.856 47 D CB 0.652 41.405 40.800 -0.078 0.000 1.090 47 D HN 0.509 nan 8.370 nan 0.000 0.476 48 L N 2.838 124.025 121.223 -0.060 0.000 2.653 48 L HA 0.081 4.420 4.340 -0.002 0.000 0.231 48 L C 1.097 177.949 176.870 -0.030 0.000 1.153 48 L CA -0.361 54.421 54.840 -0.096 0.000 0.933 48 L CB -0.330 41.586 42.059 -0.238 0.000 1.175 48 L HN 0.286 nan 8.230 nan 0.000 0.473 49 S N -1.527 114.167 115.700 -0.010 0.000 2.569 49 S HA -0.037 4.432 4.470 -0.002 0.000 0.274 49 S C 0.076 174.713 174.600 0.062 0.000 1.353 49 S CA -0.430 57.789 58.200 0.032 0.000 1.023 49 S CB 0.342 63.558 63.200 0.026 0.000 0.876 49 S HN 0.378 nan 8.310 nan 0.000 0.540 50 H N 0.663 119.740 119.070 0.011 0.000 2.928 50 H HA 0.404 4.958 4.556 -0.003 0.000 0.338 50 H C 1.610 176.946 175.328 0.013 0.000 1.047 50 H CA 1.393 57.454 56.048 0.021 0.000 1.435 50 H CB -0.172 29.601 29.762 0.018 0.000 1.428 50 H HN 1.123 nan 8.280 nan 0.000 0.590 51 G N 2.929 111.443 108.800 -0.476 0.000 2.205 51 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.261 51 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.261 51 G C 0.576 175.404 174.900 -0.121 0.000 0.980 51 G CA 0.546 45.481 45.100 -0.276 0.000 0.632 51 G HN 1.034 nan 8.290 nan 0.000 0.533 52 S N 0.302 115.949 115.700 -0.088 0.000 2.553 52 S HA 0.371 4.839 4.470 -0.002 0.000 0.293 52 S C 1.778 176.323 174.600 -0.091 0.000 1.296 52 S CA 0.883 59.036 58.200 -0.077 0.000 1.046 52 S CB 0.992 64.145 63.200 -0.078 0.000 0.810 52 S HN 1.832 nan 8.310 nan 0.000 0.505 53 A N 3.335 126.095 122.820 -0.101 0.000 2.132 53 A HA 0.100 4.418 4.320 -0.002 0.000 0.213 53 A C 2.144 179.639 177.584 -0.148 0.000 1.154 53 A CA 0.735 52.712 52.037 -0.099 0.000 0.753 53 A CB -0.363 18.588 19.000 -0.082 0.000 0.826 53 A HN 0.934 nan 8.150 nan 0.000 0.469 54 Q N -0.519 119.123 119.800 -0.264 0.000 2.137 54 Q HA -0.054 4.285 4.340 -0.002 0.000 0.198 54 Q C 1.987 177.813 176.000 -0.290 0.000 0.960 54 Q CA 1.352 56.864 55.803 -0.485 0.000 0.847 54 Q CB -0.194 27.901 28.738 -1.070 0.000 0.915 54 Q HN 0.460 nan 8.270 nan 0.000 0.448 55 V N 1.424 121.260 119.914 -0.131 0.000 2.295 55 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 55 V C 2.146 178.291 176.094 0.085 0.000 1.049 55 V CA 1.578 63.937 62.300 0.099 0.000 1.024 55 V CB -0.441 31.439 31.823 0.095 0.000 0.648 55 V HN 0.259 nan 8.190 nan 0.000 0.447 56 K N 0.708 121.112 120.400 0.008 0.000 2.002 56 K HA -0.118 4.200 4.320 -0.002 0.000 0.209 56 K C 2.292 178.910 176.600 0.030 0.000 1.048 56 K CA 1.726 58.016 56.287 0.005 0.000 0.930 56 K CB -1.287 31.199 32.500 -0.024 0.000 0.714 56 K HN 0.525 nan 8.250 nan 0.000 0.438 57 G N 0.494 109.309 108.800 0.024 0.000 2.450 57 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.220 57 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.220 57 G C 1.536 176.523 174.900 0.146 0.000 1.130 57 G CA 1.335 46.467 45.100 0.054 0.000 0.760 57 G HN 0.424 nan 8.290 nan 0.000 0.557 58 H N 0.458 119.584 119.070 0.093 0.000 2.415 58 H HA 0.127 4.681 4.556 -0.003 0.000 0.297 58 H C 2.623 178.045 175.328 0.156 0.000 1.048 58 H CA 1.397 57.565 56.048 0.199 0.000 1.365 58 H CB -0.528 29.474 29.762 0.399 0.000 1.421 58 H HN 0.166 nan 8.280 nan 0.000 0.533 59 G N 0.634 109.441 108.800 0.012 0.000 2.440 59 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.218 59 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.218 59 G C 1.756 176.648 174.900 -0.014 0.000 1.154 59 G CA 0.981 46.055 45.100 -0.044 0.000 0.767 59 G HN 0.479 nan 8.290 nan 0.000 0.552 60 K N 0.573 120.984 120.400 0.018 0.000 2.057 60 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 60 K C 2.432 179.061 176.600 0.048 0.000 1.049 60 K CA 1.437 57.743 56.287 0.031 0.000 0.931 60 K CB -0.171 32.349 32.500 0.032 0.000 0.714 60 K HN 0.228 nan 8.250 nan 0.000 0.440 61 K N 0.077 120.509 120.400 0.053 0.000 2.057 61 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 61 K C 2.026 178.660 176.600 0.056 0.000 1.049 61 K CA 1.408 57.743 56.287 0.081 0.000 0.931 61 K CB -0.056 32.539 32.500 0.159 0.000 0.714 61 K HN -0.002 nan 8.250 nan 0.000 0.440 62 V N 1.431 121.328 119.914 -0.028 0.000 2.295 62 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 62 V C 2.369 178.507 176.094 0.073 0.000 1.049 62 V CA 2.080 64.372 62.300 -0.014 0.000 1.024 62 V CB -0.642 31.117 31.823 -0.107 0.000 0.648 62 V HN 0.356 nan 8.190 nan 0.000 0.447 63 A N -0.249 122.638 122.820 0.111 0.000 1.902 63 A HA -0.248 4.070 4.320 -0.002 0.000 0.217 63 A C 1.990 179.709 177.584 0.226 0.000 1.181 63 A CA 1.985 54.164 52.037 0.236 0.000 0.623 63 A CB -0.628 18.493 19.000 0.202 0.000 0.818 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 D N 0.132 120.618 120.400 0.144 0.000 2.123 64 D HA -0.079 4.560 4.640 -0.002 0.000 0.196 64 D C 2.210 178.580 176.300 0.116 0.000 0.992 64 D CA 1.607 55.684 54.000 0.130 0.000 0.833 64 D CB -0.416 40.443 40.800 0.098 0.000 0.954 64 D HN 0.429 nan 8.370 nan 0.000 0.455 65 A N 0.377 123.255 122.820 0.097 0.000 1.930 65 A HA -0.075 4.243 4.320 -0.002 0.000 0.217 65 A C 2.385 179.990 177.584 0.034 0.000 1.175 65 A CA 0.723 52.804 52.037 0.074 0.000 0.627 65 A CB -0.628 18.419 19.000 0.078 0.000 0.815 65 A HN 0.195 nan 8.150 nan 0.000 0.443 66 L N -0.810 120.419 121.223 0.009 0.000 2.056 66 L HA -0.140 4.198 4.340 -0.002 0.000 0.207 66 L C 2.774 179.506 176.870 -0.229 0.000 1.078 66 L CA 1.704 56.461 54.840 -0.137 0.000 0.749 66 L CB -0.814 41.080 42.059 -0.276 0.000 0.901 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.740 113.791 114.554 -0.038 0.000 2.746 67 T HA -0.201 4.147 4.350 -0.002 0.000 0.267 67 T C 1.680 176.394 174.700 0.024 0.000 1.039 67 T CA 1.705 63.845 62.100 0.067 0.000 1.142 67 T CB -0.334 68.725 68.868 0.319 0.000 0.866 67 T HN 0.252 nan 8.240 nan 0.000 0.444 68 N N 1.268 120.007 118.700 0.064 0.000 2.104 68 N HA -0.053 4.685 4.740 -0.002 0.000 0.190 68 N C 1.876 177.455 175.510 0.114 0.000 1.024 68 N CA 1.453 54.566 53.050 0.105 0.000 0.853 68 N CB -0.427 38.140 38.487 0.133 0.000 1.008 68 N HN 0.392 nan 8.380 nan 0.000 0.424 69 A N -0.386 122.480 122.820 0.076 0.000 1.969 69 A HA -0.027 4.291 4.320 -0.002 0.000 0.218 69 A C 2.325 179.983 177.584 0.123 0.000 1.169 69 A CA 1.251 53.358 52.037 0.117 0.000 0.635 69 A CB -0.606 18.446 19.000 0.086 0.000 0.810 69 A HN 0.168 nan 8.150 nan 0.000 0.445 70 V N -0.234 119.678 119.914 -0.003 0.000 2.427 70 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 70 V C 2.946 178.978 176.094 -0.104 0.000 1.051 70 V CA 1.694 63.914 62.300 -0.132 0.000 1.048 70 V CB -1.065 30.567 31.823 -0.319 0.000 0.666 70 V HN 0.582 nan 8.190 nan 0.000 0.456 71 A N -1.418 121.321 122.820 -0.135 0.000 2.067 71 A HA -0.140 4.178 4.320 -0.002 0.000 0.219 71 A C 1.473 178.742 177.584 -0.525 0.000 1.158 71 A CA 1.179 53.034 52.037 -0.303 0.000 0.661 71 A CB -0.378 18.413 19.000 -0.349 0.000 0.801 71 A HN 0.687 nan 8.150 nan 0.000 0.452 72 H N -1.409 117.675 119.070 0.024 0.000 2.591 72 H HA 0.227 4.781 4.556 -0.003 0.000 0.241 72 H C 1.086 176.435 175.328 0.035 0.000 1.292 72 H CA -0.164 55.899 56.048 0.026 0.000 1.022 72 H CB 0.250 30.026 29.762 0.023 0.000 1.875 72 H HN 0.166 nan 8.280 nan 0.000 0.570 73 V N 0.540 120.507 119.914 0.090 0.000 2.469 73 V HA -0.195 3.924 4.120 -0.002 0.000 0.251 73 V C 1.355 177.501 176.094 0.086 0.000 1.064 73 V CA 2.027 64.387 62.300 0.100 0.000 1.066 73 V CB 0.118 31.970 31.823 0.048 0.000 0.667 73 V HN 0.478 nan 8.190 nan 0.000 0.461 74 D N -0.816 119.629 120.400 0.074 0.000 2.340 74 D HA 0.010 4.648 4.640 -0.002 0.000 0.220 74 D C 0.430 176.765 176.300 0.059 0.000 1.039 74 D CA 0.644 54.679 54.000 0.058 0.000 0.866 74 D CB 0.386 41.214 40.800 0.046 0.000 0.913 74 D HN 0.534 nan 8.370 nan 0.000 0.523 75 D N -0.109 120.338 120.400 0.080 0.000 2.940 75 D HA 0.133 4.771 4.640 -0.002 0.000 0.366 75 D C 1.344 177.669 176.300 0.042 0.000 1.446 75 D CA -0.114 53.916 54.000 0.050 0.000 0.780 75 D CB 0.115 40.941 40.800 0.044 0.000 1.206 75 D HN -0.197 nan 8.370 nan 0.000 0.454 76 M N 0.131 119.759 119.600 0.046 0.000 2.086 76 M HA 0.002 4.481 4.480 -0.002 0.000 0.261 76 M C -0.838 175.459 176.300 -0.004 0.000 1.067 76 M CA 1.635 56.954 55.300 0.031 0.000 1.116 76 M CB -0.835 31.774 32.600 0.014 0.000 1.348 76 M HN 0.117 nan 8.290 nan 0.000 0.407 77 P HA -0.095 nan 4.420 nan 0.000 0.220 77 P C 0.663 177.951 177.300 -0.020 0.000 1.148 77 P CA 1.179 64.264 63.100 -0.025 0.000 0.803 77 P CB -0.209 31.476 31.700 -0.025 0.000 0.782 78 N N -0.575 118.113 118.700 -0.021 0.000 2.251 78 N HA 0.007 4.745 4.740 -0.002 0.000 0.181 78 N C 1.708 177.188 175.510 -0.050 0.000 1.019 78 N CA 1.140 54.170 53.050 -0.032 0.000 0.862 78 N CB -0.626 37.838 38.487 -0.038 0.000 0.992 78 N HN 0.033 nan 8.380 nan 0.000 0.429 79 A N 0.956 123.739 122.820 -0.062 0.000 2.015 79 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 79 A C 1.928 179.501 177.584 -0.018 0.000 1.163 79 A CA 0.827 52.813 52.037 -0.084 0.000 0.646 79 A CB -0.298 18.665 19.000 -0.062 0.000 0.806 79 A HN 0.192 nan 8.150 nan 0.000 0.448 80 L N -1.206 120.014 121.223 -0.005 0.000 2.693 80 L HA 0.092 4.430 4.340 -0.002 0.000 0.235 80 L C 2.224 179.105 176.870 0.017 0.000 1.127 80 L CA 0.347 55.193 54.840 0.009 0.000 0.914 80 L CB -0.087 41.966 42.059 -0.010 0.000 1.193 80 L HN 0.389 nan 8.230 nan 0.000 0.502 81 S N 1.116 116.822 115.700 0.009 0.000 2.378 81 S HA -0.311 4.157 4.470 -0.002 0.000 0.229 81 S C 2.183 176.809 174.600 0.043 0.000 1.052 81 S CA 2.046 60.258 58.200 0.019 0.000 1.084 81 S CB 0.080 63.286 63.200 0.010 0.000 0.950 81 S HN 0.562 nan 8.310 nan 0.000 0.440 82 A N 0.773 123.621 122.820 0.047 0.000 1.902 82 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 82 A C 2.198 179.840 177.584 0.097 0.000 1.181 82 A CA 1.421 53.497 52.037 0.065 0.000 0.623 82 A CB -0.705 18.328 19.000 0.056 0.000 0.818 82 A HN 0.563 nan 8.150 nan 0.000 0.443 83 L N -0.824 120.468 121.223 0.115 0.000 2.141 83 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 83 L C 2.905 179.935 176.870 0.267 0.000 1.094 83 L CA 1.313 56.278 54.840 0.207 0.000 0.763 83 L CB -0.280 41.889 42.059 0.183 0.000 0.908 83 L HN 0.523 nan 8.230 nan 0.000 0.437 84 S N -0.258 115.520 115.700 0.131 0.000 2.355 84 S HA -0.192 4.277 4.470 -0.002 0.000 0.222 84 S C 1.591 176.232 174.600 0.070 0.000 1.031 84 S CA 1.514 59.767 58.200 0.088 0.000 0.993 84 S CB -0.120 63.095 63.200 0.025 0.000 0.859 84 S HN 0.407 nan 8.310 nan 0.000 0.453 85 D N 1.401 121.844 120.400 0.072 0.000 2.117 85 D HA -0.069 4.570 4.640 -0.002 0.000 0.197 85 D C 1.986 178.326 176.300 0.067 0.000 0.987 85 D CA 0.672 54.723 54.000 0.085 0.000 0.829 85 D CB -0.546 40.363 40.800 0.182 0.000 0.961 85 D HN 0.316 nan 8.370 nan 0.000 0.460 86 L N 0.409 121.685 121.223 0.087 0.000 2.046 86 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 86 L C 1.974 178.808 176.870 -0.060 0.000 1.077 86 L CA 1.781 56.635 54.840 0.023 0.000 0.747 86 L CB -0.318 41.751 42.059 0.017 0.000 0.896 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 H N -0.925 118.142 119.070 -0.004 0.000 2.436 87 H HA 0.051 4.606 4.556 -0.002 0.000 0.294 87 H C 2.150 177.341 175.328 -0.228 0.000 1.048 87 H CA 1.238 57.295 56.048 0.015 0.000 1.353 87 H CB 0.143 30.032 29.762 0.213 0.000 1.414 87 H HN 0.436 nan 8.280 nan 0.000 0.536 88 A N -0.400 122.258 122.820 -0.270 0.000 1.970 88 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 88 A C 1.363 178.560 177.584 -0.644 0.000 1.170 88 A CA 1.349 52.944 52.037 -0.737 0.000 0.645 88 A CB -0.230 18.373 19.000 -0.661 0.000 0.816 88 A HN 0.518 nan 8.150 nan 0.000 0.447 89 H N -2.402 116.565 119.070 -0.171 0.000 2.615 89 H HA 0.240 4.795 4.556 -0.003 0.000 0.275 89 H C 1.992 177.249 175.328 -0.118 0.000 0.981 89 H CA 0.824 56.794 56.048 -0.129 0.000 1.252 89 H CB 0.545 30.260 29.762 -0.078 0.000 1.447 89 H HN 0.302 nan 8.280 nan 0.000 0.498 90 K N 0.657 121.046 120.400 -0.019 0.000 2.266 90 K HA 0.116 4.434 4.320 -0.002 0.000 0.209 90 K C 1.695 178.234 176.600 -0.101 0.000 1.065 90 K CA 0.217 56.472 56.287 -0.054 0.000 0.946 90 K CB 0.349 32.816 32.500 -0.054 0.000 1.069 90 K HN 0.092 nan 8.250 nan 0.000 0.472 91 L N 0.657 121.791 121.223 -0.148 0.000 2.072 91 L HA 0.032 4.370 4.340 -0.002 0.000 0.205 91 L C 0.603 177.413 176.870 -0.100 0.000 1.079 91 L CA 0.713 55.459 54.840 -0.156 0.000 0.752 91 L CB -0.303 41.602 42.059 -0.257 0.000 0.906 91 L HN 0.246 nan 8.230 nan 0.000 0.436 92 R N -0.319 120.096 120.500 -0.141 0.000 3.422 92 R HA -0.133 4.205 4.340 -0.002 0.000 0.267 92 R C -0.623 175.710 176.300 0.056 0.000 1.074 92 R CA -0.167 55.840 56.100 -0.154 0.000 0.718 92 R CB -2.120 28.107 30.300 -0.121 0.000 1.157 92 R HN 0.108 nan 8.270 nan 0.000 0.440 93 V N 0.953 120.914 119.914 0.079 0.000 2.572 93 V HA 0.002 4.120 4.120 -0.002 0.000 0.291 93 V C 1.218 177.459 176.094 0.244 0.000 1.039 93 V CA -0.088 62.118 62.300 -0.157 0.000 1.055 93 V CB 1.169 32.809 31.823 -0.305 0.000 0.969 93 V HN 0.193 nan 8.190 nan 0.000 0.482 94 D N 5.951 126.461 120.400 0.184 0.000 2.424 94 D HA 0.073 4.712 4.640 -0.002 0.000 0.244 94 D C -1.619 174.797 176.300 0.193 0.000 1.134 94 D CA -1.295 52.848 54.000 0.238 0.000 0.881 94 D CB 1.998 42.942 40.800 0.240 0.000 1.191 94 D HN 0.264 nan 8.370 nan 0.000 0.445 95 P HA -0.152 nan 4.420 nan 0.000 0.219 95 P C 1.480 178.828 177.300 0.081 0.000 1.146 95 P CA 0.813 63.879 63.100 -0.058 0.000 0.808 95 P CB 0.079 31.616 31.700 -0.272 0.000 0.779 96 V N -2.881 117.072 119.914 0.065 0.000 2.720 96 V HA -0.221 3.898 4.120 -0.002 0.000 0.256 96 V C 1.529 177.656 176.094 0.054 0.000 1.082 96 V CA 1.957 64.280 62.300 0.038 0.000 1.101 96 V CB -1.938 29.898 31.823 0.022 0.000 0.693 96 V HN 0.059 nan 8.190 nan 0.000 0.479 97 N N 0.151 118.917 118.700 0.109 0.000 2.396 97 N HA 0.074 4.812 4.740 -0.002 0.000 0.180 97 N C 1.386 176.872 175.510 -0.039 0.000 1.028 97 N CA 1.173 54.238 53.050 0.025 0.000 0.893 97 N CB -0.339 38.151 38.487 0.004 0.000 0.967 97 N HN 0.500 nan 8.380 nan 0.000 0.440 98 F N 1.434 121.331 119.950 -0.087 0.000 2.234 98 F HA -0.011 4.515 4.527 -0.002 0.000 0.299 98 F C 2.002 177.753 175.800 -0.081 0.000 1.087 98 F CA 0.942 58.886 58.000 -0.093 0.000 1.340 98 F CB -0.067 38.851 39.000 -0.137 0.000 1.031 98 F HN -0.049 nan 8.300 nan 0.000 0.500 99 K N 0.097 120.545 120.400 0.080 0.000 2.155 99 K HA -0.079 4.239 4.320 -0.002 0.000 0.203 99 K C 2.023 178.602 176.600 -0.035 0.000 1.052 99 K CA 1.009 57.302 56.287 0.011 0.000 0.948 99 K CB -0.339 32.142 32.500 -0.032 0.000 0.728 99 K HN 0.295 nan 8.250 nan 0.000 0.448 100 L N 0.605 121.753 121.223 -0.125 0.000 2.017 100 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 100 L C 2.419 179.270 176.870 -0.031 0.000 1.073 100 L CA 0.597 55.281 54.840 -0.260 0.000 0.745 100 L CB -0.468 41.317 42.059 -0.456 0.000 0.894 100 L HN 0.150 nan 8.230 nan 0.000 0.432 101 L N -0.415 120.788 121.223 -0.033 0.000 2.046 101 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 101 L C 2.623 179.516 176.870 0.038 0.000 1.077 101 L CA 1.751 56.582 54.840 -0.016 0.000 0.747 101 L CB -0.591 41.415 42.059 -0.088 0.000 0.896 101 L HN 0.081 nan 8.230 nan 0.000 0.432 102 S N -1.439 114.296 115.700 0.058 0.000 2.370 102 S HA -0.271 4.198 4.470 -0.002 0.000 0.226 102 S C 1.922 176.615 174.600 0.155 0.000 1.033 102 S CA 1.399 59.658 58.200 0.098 0.000 1.011 102 S CB -0.602 62.653 63.200 0.091 0.000 0.852 102 S HN 0.736 nan 8.310 nan 0.000 0.457 103 H N 0.830 119.940 119.070 0.067 0.000 2.290 103 H HA -0.084 4.470 4.556 -0.003 0.000 0.298 103 H C 2.161 177.559 175.328 0.117 0.000 1.087 103 H CA 1.849 57.962 56.048 0.108 0.000 1.291 103 H CB -0.862 28.961 29.762 0.103 0.000 1.369 103 H HN 0.376 nan 8.280 nan 0.000 0.492 104 C N 0.166 119.474 119.300 0.012 0.000 2.422 104 C HA -0.062 4.397 4.460 -0.002 0.000 0.279 104 C C 3.030 177.980 174.990 -0.066 0.000 1.305 104 C CA 0.811 59.784 59.018 -0.075 0.000 1.757 104 C CB -1.207 26.549 27.740 0.027 0.000 1.962 104 C HN 0.544 nan 8.230 nan 0.000 0.499 105 L N 0.101 121.329 121.223 0.008 0.000 2.046 105 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 105 L C 2.594 179.480 176.870 0.027 0.000 1.077 105 L CA 1.414 56.286 54.840 0.054 0.000 0.747 105 L CB -0.523 41.619 42.059 0.137 0.000 0.896 105 L HN 0.377 nan 8.230 nan 0.000 0.432 106 L N -1.161 120.087 121.223 0.041 0.000 1.989 106 L HA -0.236 4.102 4.340 -0.002 0.000 0.211 106 L C 2.546 179.280 176.870 -0.227 0.000 1.071 106 L CA 1.079 55.937 54.840 0.030 0.000 0.749 106 L CB -0.579 41.600 42.059 0.199 0.000 0.890 106 L HN 0.051 nan 8.230 nan 0.000 0.431 107 V N -0.441 119.320 119.914 -0.256 0.000 2.324 107 V HA -0.334 3.784 4.120 -0.002 0.000 0.250 107 V C 2.547 178.466 176.094 -0.291 0.000 1.060 107 V CA 2.422 64.538 62.300 -0.308 0.000 1.042 107 V CB -0.739 30.903 31.823 -0.302 0.000 0.650 107 V HN 0.516 nan 8.190 nan 0.000 0.450 108 T N 0.133 114.560 114.554 -0.211 0.000 2.737 108 T HA -0.085 4.264 4.350 -0.002 0.000 0.265 108 T C 1.855 176.408 174.700 -0.245 0.000 1.038 108 T CA 1.435 63.431 62.100 -0.175 0.000 1.144 108 T CB -0.246 68.553 68.868 -0.115 0.000 0.866 108 T HN 0.311 nan 8.240 nan 0.000 0.434 109 L N 0.732 121.796 121.223 -0.264 0.000 2.083 109 L HA -0.059 4.279 4.340 -0.002 0.000 0.209 109 L C 3.038 179.627 176.870 -0.468 0.000 1.083 109 L CA 1.145 55.815 54.840 -0.285 0.000 0.752 109 L CB -0.695 41.317 42.059 -0.077 0.000 0.899 109 L HN 0.247 nan 8.230 nan 0.000 0.433 110 A N 0.144 122.480 122.820 -0.807 0.000 1.930 110 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 110 A C 2.482 179.751 177.584 -0.525 0.000 1.175 110 A CA 1.552 52.939 52.037 -1.082 0.000 0.627 110 A CB -0.562 17.662 19.000 -1.295 0.000 0.815 110 A HN 0.385 nan 8.150 nan 0.000 0.443 111 A N -1.925 120.639 122.820 -0.426 0.000 2.121 111 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 111 A C 1.825 179.133 177.584 -0.460 0.000 1.154 111 A CA 1.304 53.106 52.037 -0.391 0.000 0.679 111 A CB -0.595 18.166 19.000 -0.398 0.000 0.795 111 A HN 0.686 nan 8.150 nan 0.000 0.458 112 H N -2.711 116.137 119.070 -0.370 0.000 2.827 112 H HA 0.290 4.844 4.556 -0.003 0.000 0.269 112 H C -0.706 174.495 175.328 -0.212 0.000 1.031 112 H CA 0.158 56.003 56.048 -0.337 0.000 1.202 112 H CB 0.856 30.245 29.762 -0.622 0.000 1.511 112 H HN 0.258 nan 8.280 nan 0.000 0.517 113 L N 2.375 123.547 121.223 -0.086 0.000 2.678 113 L HA 0.245 4.583 4.340 -0.002 0.000 0.250 113 L C -1.689 175.187 176.870 0.011 0.000 1.455 113 L CA -1.511 53.320 54.840 -0.016 0.000 0.823 113 L CB 1.518 43.592 42.059 0.025 0.000 1.107 113 L HN -0.097 nan 8.230 nan 0.000 0.514 114 P HA -0.204 nan 4.420 nan 0.000 0.215 114 P C 1.424 178.761 177.300 0.062 0.000 1.157 114 P CA 1.772 64.880 63.100 0.014 0.000 0.874 114 P CB 0.430 32.123 31.700 -0.013 0.000 0.790 115 A N 0.325 123.173 122.820 0.048 0.000 2.016 115 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 115 A C 1.998 179.622 177.584 0.066 0.000 1.162 115 A CA 1.121 53.188 52.037 0.049 0.000 0.662 115 A CB -0.683 18.335 19.000 0.031 0.000 0.812 115 A HN 0.230 nan 8.150 nan 0.000 0.450 116 E N -1.198 119.056 120.200 0.089 0.000 2.385 116 E HA -0.001 4.347 4.350 -0.002 0.000 0.194 116 E C 0.082 176.765 176.600 0.139 0.000 1.013 116 E CA -0.016 56.442 56.400 0.097 0.000 0.866 116 E CB -0.361 29.396 29.700 0.094 0.000 0.832 116 E HN 0.516 nan 8.360 nan 0.000 0.500 117 F N 4.340 124.292 119.950 0.003 0.000 2.669 117 F HA 0.080 4.606 4.527 -0.002 0.000 0.353 117 F C 0.575 176.385 175.800 0.016 0.000 1.192 117 F CA -0.460 57.541 58.000 0.001 0.000 1.317 117 F CB -0.440 38.532 39.000 -0.047 0.000 1.652 117 F HN -0.193 nan 8.300 nan 0.000 0.608 118 T N -0.109 114.403 114.554 -0.070 0.000 2.754 118 T HA 0.240 4.589 4.350 -0.002 0.000 0.286 118 T C -1.498 173.100 174.700 -0.169 0.000 0.997 118 T CA -1.466 60.591 62.100 -0.072 0.000 0.982 118 T CB 1.024 69.874 68.868 -0.031 0.000 1.027 118 T HN 0.063 nan 8.240 nan 0.000 0.529 119 P HA -0.029 nan 4.420 nan 0.000 0.215 119 P C 1.671 178.919 177.300 -0.088 0.000 1.153 119 P CA 1.597 64.655 63.100 -0.069 0.000 0.853 119 P CB -0.361 31.323 31.700 -0.027 0.000 0.788 120 A N -0.901 121.877 122.820 -0.070 0.000 1.930 120 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 120 A C 2.347 179.891 177.584 -0.066 0.000 1.175 120 A CA 1.593 53.596 52.037 -0.058 0.000 0.627 120 A CB -1.581 17.397 19.000 -0.036 0.000 0.815 120 A HN 0.031 nan 8.150 nan 0.000 0.443 121 V N -0.705 119.153 119.914 -0.092 0.000 2.283 121 V HA -0.261 3.857 4.120 -0.002 0.000 0.243 121 V C 2.370 178.397 176.094 -0.113 0.000 1.039 121 V CA 2.122 64.371 62.300 -0.085 0.000 1.016 121 V CB -0.968 30.807 31.823 -0.079 0.000 0.650 121 V HN 0.841 nan 8.190 nan 0.000 0.449 122 H N 0.165 118.929 119.070 -0.509 0.000 2.325 122 H HA -0.291 4.264 4.556 -0.002 0.000 0.293 122 H C 2.230 177.461 175.328 -0.161 0.000 1.106 122 H CA 1.756 57.458 56.048 -0.576 0.000 1.247 122 H CB 0.078 29.382 29.762 -0.764 0.000 1.359 122 H HN 0.439 nan 8.280 nan 0.000 0.488 123 A N 0.049 122.792 122.820 -0.127 0.000 1.865 123 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 123 A C 2.659 180.227 177.584 -0.027 0.000 1.191 123 A CA 1.984 53.942 52.037 -0.132 0.000 0.623 123 A CB -0.868 18.067 19.000 -0.108 0.000 0.826 123 A HN 0.502 nan 8.150 nan 0.000 0.444 124 S N -0.344 115.356 115.700 0.001 0.000 2.368 124 S HA -0.060 4.408 4.470 -0.002 0.000 0.224 124 S C 1.843 176.510 174.600 0.112 0.000 1.029 124 S CA 1.282 59.507 58.200 0.041 0.000 0.988 124 S CB -0.463 62.749 63.200 0.020 0.000 0.838 124 S HN 0.472 nan 8.310 nan 0.000 0.462 125 L N 1.104 122.409 121.223 0.137 0.000 2.079 125 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 125 L C 2.305 179.340 176.870 0.274 0.000 1.081 125 L CA 1.627 56.615 54.840 0.246 0.000 0.752 125 L CB -0.435 41.807 42.059 0.305 0.000 0.896 125 L HN 0.321 nan 8.230 nan 0.000 0.433 126 D N -0.449 120.068 120.400 0.195 0.000 2.149 126 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 126 D C 2.159 178.515 176.300 0.093 0.000 0.972 126 D CA 1.109 55.197 54.000 0.146 0.000 0.835 126 D CB 0.217 41.053 40.800 0.061 0.000 0.966 126 D HN 0.113 nan 8.370 nan 0.000 0.476 127 K N -0.692 119.757 120.400 0.081 0.000 2.057 127 K HA -0.095 4.223 4.320 -0.002 0.000 0.206 127 K C 1.924 178.568 176.600 0.072 0.000 1.050 127 K CA 0.840 57.159 56.287 0.054 0.000 0.935 127 K CB -0.317 32.211 32.500 0.047 0.000 0.715 127 K HN 0.155 nan 8.250 nan 0.000 0.439 128 F N 2.100 122.048 119.950 -0.003 0.000 2.043 128 F HA -0.244 4.281 4.527 -0.003 0.000 0.297 128 F C 1.736 177.522 175.800 -0.024 0.000 1.121 128 F CA 1.587 59.575 58.000 -0.018 0.000 1.199 128 F CB -0.451 38.538 39.000 -0.018 0.000 0.968 128 F HN -0.114 nan 8.300 nan 0.000 0.478 129 L N -0.058 121.101 121.223 -0.106 0.000 2.187 129 L HA -0.213 4.125 4.340 -0.002 0.000 0.213 129 L C 2.701 179.469 176.870 -0.170 0.000 1.100 129 L CA 1.072 55.797 54.840 -0.193 0.000 0.765 129 L CB -1.186 40.889 42.059 0.026 0.000 0.904 129 L HN 0.325 nan 8.230 nan 0.000 0.437 130 A N -1.132 121.626 122.820 -0.104 0.000 1.968 130 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 130 A C 2.524 180.018 177.584 -0.149 0.000 1.169 130 A CA 1.771 53.750 52.037 -0.096 0.000 0.638 130 A CB -0.388 18.579 19.000 -0.056 0.000 0.812 130 A HN 0.315 nan 8.150 nan 0.000 0.446 131 S N -0.599 114.992 115.700 -0.182 0.000 2.387 131 S HA -0.084 4.385 4.470 -0.002 0.000 0.226 131 S C 1.912 176.361 174.600 -0.253 0.000 1.026 131 S CA 1.232 59.316 58.200 -0.192 0.000 0.972 131 S CB -0.285 62.818 63.200 -0.162 0.000 0.814 131 S HN 0.332 nan 8.310 nan 0.000 0.477 132 V N 1.538 121.227 119.914 -0.374 0.000 2.295 132 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 132 V C 2.369 178.326 176.094 -0.229 0.000 1.049 132 V CA 1.942 64.039 62.300 -0.338 0.000 1.024 132 V CB -0.853 30.698 31.823 -0.452 0.000 0.648 132 V HN 0.421 nan 8.190 nan 0.000 0.447 133 S N -0.614 114.969 115.700 -0.194 0.000 2.399 133 S HA -0.186 4.282 4.470 -0.002 0.000 0.231 133 S C 2.043 176.407 174.600 -0.393 0.000 1.022 133 S CA 1.802 59.873 58.200 -0.214 0.000 0.983 133 S CB -0.345 62.802 63.200 -0.089 0.000 0.803 133 S HN 0.680 nan 8.310 nan 0.000 0.480 134 T N 1.896 116.280 114.554 -0.284 0.000 2.777 134 T HA -0.015 4.333 4.350 -0.002 0.000 0.266 134 T C 1.941 176.490 174.700 -0.253 0.000 1.040 134 T CA 0.993 62.932 62.100 -0.269 0.000 1.141 134 T CB -0.276 68.481 68.868 -0.185 0.000 0.868 134 T HN 0.192 nan 8.240 nan 0.000 0.444 135 V N 1.779 121.566 119.914 -0.211 0.000 2.358 135 V HA -0.076 4.043 4.120 -0.002 0.000 0.246 135 V C 2.390 178.382 176.094 -0.170 0.000 1.047 135 V CA 1.384 63.587 62.300 -0.161 0.000 1.035 135 V CB -0.671 31.076 31.823 -0.126 0.000 0.658 135 V HN 0.465 nan 8.190 nan 0.000 0.452 136 L N -0.481 120.604 121.223 -0.229 0.000 2.450 136 L HA -0.109 4.230 4.340 -0.002 0.000 0.224 136 L C 2.140 178.862 176.870 -0.247 0.000 1.149 136 L CA 1.359 56.069 54.840 -0.218 0.000 0.816 136 L CB -0.607 41.298 42.059 -0.256 0.000 0.932 136 L HN 0.320 nan 8.230 nan 0.000 0.449 137 T N -1.844 112.455 114.554 -0.425 0.000 3.010 137 T HA 0.013 4.361 4.350 -0.002 0.000 0.257 137 T C 1.832 176.357 174.700 -0.291 0.000 1.020 137 T CA 0.703 62.435 62.100 -0.613 0.000 0.938 137 T CB 0.237 68.564 68.868 -0.902 0.000 1.049 137 T HN 0.437 nan 8.240 nan 0.000 0.522 138 S N 1.283 116.884 115.700 -0.164 0.000 2.474 138 S HA 0.045 4.513 4.470 -0.002 0.000 0.235 138 S C 1.359 175.945 174.600 -0.023 0.000 0.997 138 S CA 0.609 58.748 58.200 -0.100 0.000 0.949 138 S CB -0.249 62.897 63.200 -0.089 0.000 0.766 138 S HN 0.399 nan 8.310 nan 0.000 0.517 139 K N -0.444 119.976 120.400 0.032 0.000 2.514 139 K HA 0.294 4.613 4.320 -0.002 0.000 0.207 139 K C 0.085 176.710 176.600 0.043 0.000 1.035 139 K CA -0.292 56.008 56.287 0.021 0.000 1.113 139 K CB 0.072 32.556 32.500 -0.028 0.000 0.846 139 K HN 0.174 nan 8.250 nan 0.000 0.491 140 Y N 2.140 122.361 120.300 -0.131 0.000 2.333 140 Y HA -0.158 4.390 4.550 -0.002 0.000 0.290 140 Y C 1.053 176.917 175.900 -0.060 0.000 1.144 140 Y CA 0.902 58.935 58.100 -0.112 0.000 1.228 140 Y CB 0.096 38.497 38.460 -0.099 0.000 0.985 140 Y HN 0.155 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.564 120.500 0.107 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.138 56.100 0.064 0.000 0.921 141 R CB 0.000 30.338 30.300 0.064 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535