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 1dxv_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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 3.848 125.087 121.223 0.027 0.000 2.319 2 L HA 0.544 4.875 4.340 -0.014 0.000 0.280 2 L C 1.041 177.923 176.870 0.021 0.000 1.099 2 L CA 0.162 55.025 54.840 0.038 0.000 0.828 2 L CB 1.604 43.704 42.059 0.068 0.000 1.150 2 L HN 0.949 nan 8.230 nan 0.000 0.442 3 S N 3.207 118.916 115.700 0.015 0.000 2.634 3 S HA 0.349 4.811 4.470 -0.014 0.000 0.261 3 S C -1.894 172.708 174.600 0.003 0.000 1.271 3 S CA -1.114 57.090 58.200 0.006 0.000 0.985 3 S CB 1.039 64.241 63.200 0.003 0.000 0.968 3 S HN 0.389 nan 8.310 nan 0.000 0.568 4 P HA 0.030 nan 4.420 nan 0.000 0.216 4 P C 1.584 178.879 177.300 -0.008 0.000 1.153 4 P CA 1.786 64.883 63.100 -0.005 0.000 0.848 4 P CB -0.286 31.411 31.700 -0.005 0.000 0.787 5 A N 0.014 122.830 122.820 -0.007 0.000 1.902 5 A HA -0.234 4.077 4.320 -0.014 0.000 0.217 5 A C 2.038 179.616 177.584 -0.010 0.000 1.181 5 A CA 2.057 54.089 52.037 -0.008 0.000 0.623 5 A CB -1.481 17.514 19.000 -0.007 0.000 0.818 5 A HN 0.090 nan 8.150 nan 0.000 0.443 6 D N -0.141 120.257 120.400 -0.005 0.000 2.104 6 D HA -0.147 4.484 4.640 -0.014 0.000 0.194 6 D C 1.921 178.206 176.300 -0.024 0.000 0.994 6 D CA 1.556 55.555 54.000 -0.001 0.000 0.830 6 D CB -0.275 40.537 40.800 0.020 0.000 0.959 6 D HN 0.511 nan 8.370 nan 0.000 0.452 7 K N -0.017 120.366 120.400 -0.027 0.000 2.097 7 K HA -0.065 4.247 4.320 -0.014 0.000 0.206 7 K C 2.182 178.743 176.600 -0.065 0.000 1.049 7 K CA 1.148 57.400 56.287 -0.058 0.000 0.933 7 K CB -0.104 32.373 32.500 -0.038 0.000 0.717 7 K HN 0.047 nan 8.250 nan 0.000 0.442 8 T N 1.328 115.860 114.554 -0.037 0.000 2.777 8 T HA -0.086 4.255 4.350 -0.014 0.000 0.266 8 T C 1.522 176.207 174.700 -0.025 0.000 1.040 8 T CA 1.249 63.332 62.100 -0.028 0.000 1.141 8 T CB -0.230 68.628 68.868 -0.016 0.000 0.868 8 T HN 0.194 nan 8.240 nan 0.000 0.444 9 N N 1.056 119.742 118.700 -0.024 0.000 2.084 9 N HA -0.070 4.662 4.740 -0.014 0.000 0.190 9 N C 2.009 177.511 175.510 -0.013 0.000 1.030 9 N CA 0.833 53.876 53.050 -0.012 0.000 0.849 9 N CB -0.870 37.612 38.487 -0.008 0.000 1.012 9 N HN 0.206 nan 8.380 nan 0.000 0.423 10 V N 1.770 121.643 119.914 -0.068 0.000 2.295 10 V HA -0.208 3.903 4.120 -0.014 0.000 0.246 10 V C 2.145 178.194 176.094 -0.075 0.000 1.049 10 V CA 1.547 63.758 62.300 -0.147 0.000 1.024 10 V CB -0.420 31.135 31.823 -0.446 0.000 0.648 10 V HN 0.331 nan 8.190 nan 0.000 0.447 11 K N 0.266 120.617 120.400 -0.082 0.000 2.147 11 K HA -0.111 4.200 4.320 -0.014 0.000 0.205 11 K C 2.288 178.913 176.600 0.042 0.000 1.049 11 K CA 1.400 57.676 56.287 -0.018 0.000 0.936 11 K CB -0.381 32.094 32.500 -0.042 0.000 0.722 11 K HN 0.493 nan 8.250 nan 0.000 0.446 12 A N 1.764 124.601 122.820 0.029 0.000 1.841 12 A HA -0.086 4.225 4.320 -0.014 0.000 0.214 12 A C 2.439 180.065 177.584 0.069 0.000 1.195 12 A CA 1.780 53.840 52.037 0.039 0.000 0.611 12 A CB -0.817 18.199 19.000 0.027 0.000 0.835 12 A HN 0.303 nan 8.150 nan 0.000 0.443 13 A N -1.574 121.303 122.820 0.095 0.000 1.877 13 A HA -0.210 4.102 4.320 -0.014 0.000 0.216 13 A C 2.177 179.850 177.584 0.148 0.000 1.186 13 A CA 1.429 53.547 52.037 0.136 0.000 0.620 13 A CB -1.031 18.080 19.000 0.184 0.000 0.822 13 A HN 0.814 nan 8.150 nan 0.000 0.443 14 W N 0.666 121.963 121.300 -0.005 0.000 2.342 14 W HA -0.161 4.490 4.660 -0.015 0.000 0.297 14 W C 2.178 178.696 176.519 -0.001 0.000 1.213 14 W CA 1.551 58.894 57.345 -0.004 0.000 1.251 14 W CB -0.444 28.980 29.460 -0.061 0.000 1.136 14 W HN 0.417 nan 8.180 nan 0.000 0.526 15 G N 0.639 109.495 108.800 0.093 0.000 2.446 15 G HA2 -0.316 3.636 3.960 -0.014 0.000 0.217 15 G HA3 -0.316 3.636 3.960 -0.014 0.000 0.217 15 G C 1.636 176.504 174.900 -0.054 0.000 1.168 15 G CA 1.027 46.137 45.100 0.016 0.000 0.771 15 G HN 0.034 nan 8.290 nan 0.000 0.551 16 K N 0.366 120.748 120.400 -0.030 0.000 2.152 16 K HA -0.028 4.283 4.320 -0.014 0.000 0.206 16 K C 2.657 179.218 176.600 -0.065 0.000 1.048 16 K CA 0.830 57.104 56.287 -0.021 0.000 0.933 16 K CB -0.545 31.971 32.500 0.026 0.000 0.721 16 K HN 0.260 nan 8.250 nan 0.000 0.447 17 V N 0.083 119.883 119.914 -0.189 0.000 2.255 17 V HA -0.218 3.894 4.120 -0.014 0.000 0.247 17 V C 1.930 177.814 176.094 -0.351 0.000 1.051 17 V CA 1.850 63.950 62.300 -0.334 0.000 1.018 17 V CB -1.082 30.278 31.823 -0.771 0.000 0.641 17 V HN 0.685 nan 8.190 nan 0.000 0.445 18 G N 0.128 108.711 108.800 -0.360 0.000 2.665 18 G HA2 -0.394 3.557 3.960 -0.014 0.000 0.326 18 G HA3 -0.394 3.557 3.960 -0.014 0.000 0.326 18 G C 1.150 175.851 174.900 -0.332 0.000 1.231 18 G CA 0.880 45.816 45.100 -0.273 0.000 0.992 18 G HN 1.237 nan 8.290 nan 0.000 0.549 19 A N -0.980 121.614 122.820 -0.376 0.000 2.206 19 A HA 0.226 4.538 4.320 -0.014 0.000 0.211 19 A C 1.711 178.948 177.584 -0.579 0.000 1.158 19 A CA 1.796 53.578 52.037 -0.424 0.000 0.761 19 A CB -0.393 18.364 19.000 -0.406 0.000 0.801 19 A HN 0.706 nan 8.150 nan 0.000 0.473 20 H N -0.849 117.933 119.070 -0.479 0.000 2.539 20 H HA 0.289 4.837 4.556 -0.014 0.000 0.269 20 H C 2.241 177.063 175.328 -0.844 0.000 0.980 20 H CA 0.546 56.158 56.048 -0.726 0.000 1.152 20 H CB -0.139 28.862 29.762 -1.269 0.000 1.407 20 H HN 0.539 nan 8.280 nan 0.000 0.564 21 A N 1.049 123.553 122.820 -0.527 0.000 1.903 21 A HA -0.207 4.105 4.320 -0.014 0.000 0.219 21 A C 2.776 180.271 177.584 -0.148 0.000 1.191 21 A CA 1.974 53.793 52.037 -0.364 0.000 0.638 21 A CB -1.189 17.682 19.000 -0.214 0.000 0.823 21 A HN 0.468 nan 8.150 nan 0.000 0.451 22 G N -0.879 107.855 108.800 -0.111 0.000 2.418 22 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.217 22 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.217 22 G C 1.507 176.398 174.900 -0.015 0.000 1.158 22 G CA 1.122 46.202 45.100 -0.033 0.000 0.771 22 G HN 0.716 nan 8.290 nan 0.000 0.545 23 E N -0.675 119.494 120.200 -0.052 0.000 2.106 23 E HA -0.138 4.203 4.350 -0.014 0.000 0.192 23 E C 2.043 178.722 176.600 0.132 0.000 0.984 23 E CA 0.615 57.032 56.400 0.027 0.000 0.806 23 E CB -0.188 29.527 29.700 0.026 0.000 0.750 23 E HN 0.466 nan 8.360 nan 0.000 0.458 24 Y N 0.337 120.568 120.300 -0.115 0.000 2.242 24 Y HA 0.031 4.572 4.550 -0.014 0.000 0.291 24 Y C 2.556 178.428 175.900 -0.046 0.000 1.137 24 Y CA 1.012 59.024 58.100 -0.146 0.000 1.181 24 Y CB -1.236 37.091 38.460 -0.220 0.000 0.989 24 Y HN 0.170 nan 8.280 nan 0.000 0.527 25 G N -0.298 108.589 108.800 0.146 0.000 2.418 25 G HA2 -0.187 3.764 3.960 -0.014 0.000 0.217 25 G HA3 -0.187 3.764 3.960 -0.014 0.000 0.217 25 G C 1.967 176.901 174.900 0.057 0.000 1.158 25 G CA 1.175 46.336 45.100 0.102 0.000 0.771 25 G HN 0.443 nan 8.290 nan 0.000 0.545 26 A N 0.621 123.478 122.820 0.061 0.000 1.902 26 A HA -0.018 4.293 4.320 -0.014 0.000 0.217 26 A C 2.154 179.766 177.584 0.047 0.000 1.181 26 A CA 1.994 54.064 52.037 0.055 0.000 0.623 26 A CB -0.436 18.598 19.000 0.057 0.000 0.818 26 A HN 0.484 nan 8.150 nan 0.000 0.443 27 E N -0.093 120.146 120.200 0.065 0.000 2.072 27 E HA -0.106 4.236 4.350 -0.014 0.000 0.191 27 E C 2.129 178.732 176.600 0.005 0.000 0.985 27 E CA 0.955 57.389 56.400 0.058 0.000 0.801 27 E CB -0.250 29.496 29.700 0.077 0.000 0.750 27 E HN 0.522 nan 8.360 nan 0.000 0.452 28 A N 1.189 124.006 122.820 -0.005 0.000 1.902 28 A HA -0.161 4.150 4.320 -0.014 0.000 0.217 28 A C 2.207 179.719 177.584 -0.121 0.000 1.181 28 A CA 1.161 53.174 52.037 -0.040 0.000 0.623 28 A CB -0.655 18.345 19.000 -0.001 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.947 120.172 121.223 -0.173 0.000 2.017 29 L HA -0.218 4.114 4.340 -0.014 0.000 0.208 29 L C 2.691 179.214 176.870 -0.580 0.000 1.073 29 L CA 1.939 56.498 54.840 -0.469 0.000 0.745 29 L CB -0.552 41.299 42.059 -0.346 0.000 0.894 29 L HN 0.631 nan 8.230 nan 0.000 0.432 30 E N 0.459 120.558 120.200 -0.168 0.000 2.110 30 E HA -0.243 4.099 4.350 -0.014 0.000 0.193 30 E C 2.324 178.922 176.600 -0.003 0.000 0.988 30 E CA 1.164 57.585 56.400 0.035 0.000 0.804 30 E CB 0.090 29.871 29.700 0.136 0.000 0.745 30 E HN 0.341 nan 8.360 nan 0.000 0.458 31 R N -0.055 120.415 120.500 -0.050 0.000 2.081 31 R HA -0.115 4.216 4.340 -0.014 0.000 0.235 31 R C 2.556 178.836 176.300 -0.032 0.000 1.131 31 R CA 1.721 57.797 56.100 -0.041 0.000 0.960 31 R CB -0.349 29.922 30.300 -0.048 0.000 0.856 31 R HN 0.354 nan 8.270 nan 0.000 0.436 32 M N 0.058 119.620 119.600 -0.063 0.000 2.099 32 M HA -0.144 4.327 4.480 -0.014 0.000 0.262 32 M C 1.352 177.726 176.300 0.124 0.000 1.067 32 M CA 1.737 57.076 55.300 0.064 0.000 1.124 32 M CB -0.011 32.536 32.600 -0.088 0.000 1.353 32 M HN 0.012 nan 8.290 nan 0.000 0.410 33 F N 0.756 120.756 119.950 0.082 0.000 2.161 33 F HA -0.183 4.335 4.527 -0.016 0.000 0.300 33 F C 2.122 177.941 175.800 0.033 0.000 1.089 33 F CA 1.200 59.236 58.000 0.060 0.000 1.282 33 F CB -1.102 37.909 39.000 0.018 0.000 1.010 33 F HN 0.180 nan 8.300 nan 0.000 0.485 34 L N -1.649 119.676 121.223 0.170 0.000 2.127 34 L HA -0.109 4.222 4.340 -0.014 0.000 0.203 34 L C 2.411 179.243 176.870 -0.063 0.000 1.080 34 L CA 1.016 55.887 54.840 0.052 0.000 0.768 34 L CB -0.691 41.379 42.059 0.018 0.000 0.924 34 L HN -0.006 nan 8.230 nan 0.000 0.444 35 S N -0.649 114.934 115.700 -0.194 0.000 2.395 35 S HA 0.025 4.487 4.470 -0.014 0.000 0.225 35 S C 0.257 174.421 174.600 -0.727 0.000 1.027 35 S CA 0.862 58.720 58.200 -0.569 0.000 0.965 35 S CB 0.049 62.683 63.200 -0.943 0.000 0.812 35 S HN 0.176 nan 8.310 nan 0.000 0.482 36 F N 1.067 121.077 119.950 0.099 0.000 2.660 36 F HA 0.388 4.923 4.527 0.014 0.000 0.352 36 F C -2.154 173.733 175.800 0.145 0.000 1.257 36 F CA -2.560 55.504 58.000 0.106 0.000 1.200 36 F CB 1.100 40.159 39.000 0.098 0.000 1.473 36 F HN -0.048 nan 8.300 nan 0.000 0.561 37 P HA -0.158 nan 4.420 nan 0.000 0.221 37 P C 1.651 179.068 177.300 0.195 0.000 1.145 37 P CA 1.522 64.735 63.100 0.189 0.000 0.795 37 P CB -0.215 31.550 31.700 0.108 0.000 0.775 38 T N -2.928 111.749 114.554 0.205 0.000 2.929 38 T HA -0.139 4.202 4.350 -0.014 0.000 0.271 38 T C 1.707 176.545 174.700 0.230 0.000 1.085 38 T CA 1.904 64.105 62.100 0.169 0.000 1.125 38 T CB -1.775 67.183 68.868 0.149 0.000 0.874 38 T HN 0.265 nan 8.240 nan 0.000 0.494 39 T N -0.052 114.706 114.554 0.340 0.000 2.962 39 T HA 0.042 4.384 4.350 -0.014 0.000 0.270 39 T C 1.793 176.834 174.700 0.567 0.000 1.088 39 T CA 0.655 63.046 62.100 0.485 0.000 1.127 39 T CB -0.472 68.665 68.868 0.448 0.000 0.883 39 T HN 0.448 nan 8.240 nan 0.000 0.493 40 K N 1.286 121.908 120.400 0.370 0.000 2.362 40 K HA -0.057 4.255 4.320 -0.014 0.000 0.200 40 K C 2.593 179.267 176.600 0.123 0.000 1.046 40 K CA 1.499 57.894 56.287 0.179 0.000 0.952 40 K CB -0.440 32.061 32.500 0.003 0.000 0.753 40 K HN 0.696 nan 8.250 nan 0.000 0.466 41 T N -1.716 112.862 114.554 0.040 0.000 2.977 41 T HA -0.171 4.171 4.350 -0.014 0.000 0.271 41 T C 1.441 175.945 174.700 -0.327 0.000 1.105 41 T CA 0.983 62.974 62.100 -0.182 0.000 1.116 41 T CB -0.303 68.384 68.868 -0.302 0.000 0.878 41 T HN 0.198 nan 8.240 nan 0.000 0.509 42 Y N -0.157 120.123 120.300 -0.033 0.000 2.466 42 Y HA 0.431 4.969 4.550 -0.021 0.000 0.272 42 Y C 0.512 176.040 175.900 -0.619 0.000 1.169 42 Y CA -0.891 57.020 58.100 -0.315 0.000 1.285 42 Y CB 0.110 38.318 38.460 -0.420 0.000 1.078 42 Y HN 0.252 nan 8.280 nan 0.000 0.523 43 F N 0.403 120.345 119.950 -0.012 0.000 2.831 43 F HA 0.334 4.850 4.527 -0.019 0.000 0.355 43 F C -1.696 174.043 175.800 -0.101 0.000 1.341 43 F CA -1.998 55.872 58.000 -0.216 0.000 1.201 43 F CB 0.496 39.193 39.000 -0.505 0.000 1.058 43 F HN -0.103 nan 8.300 nan 0.000 0.514 44 P HA -0.176 nan 4.420 nan 0.000 0.226 44 P C 1.039 178.451 177.300 0.187 0.000 1.153 44 P CA 1.498 64.668 63.100 0.117 0.000 0.777 44 P CB -0.134 31.601 31.700 0.058 0.000 0.794 45 H N -2.931 116.211 119.070 0.121 0.000 2.526 45 H HA 0.246 4.792 4.556 -0.016 0.000 0.274 45 H C -0.164 175.373 175.328 0.348 0.000 0.999 45 H CA -0.657 55.504 56.048 0.188 0.000 1.157 45 H CB -0.773 29.094 29.762 0.175 0.000 1.407 45 H HN 0.009 nan 8.280 nan 0.000 0.568 46 F N 1.743 121.527 119.950 -0.278 0.000 2.507 46 F HA 0.256 4.777 4.527 -0.010 0.000 0.327 46 F C 0.151 175.874 175.800 -0.128 0.000 1.068 46 F CA -1.831 56.029 58.000 -0.235 0.000 0.965 46 F CB 1.657 40.510 39.000 -0.245 0.000 1.192 46 F HN -0.027 nan 8.300 nan 0.000 0.476 47 D N 2.702 123.095 120.400 -0.012 0.000 2.339 47 D HA 0.205 4.837 4.640 -0.014 0.000 0.241 47 D C 0.108 176.405 176.300 -0.005 0.000 1.183 47 D CA 0.210 54.197 54.000 -0.022 0.000 0.859 47 D CB 0.470 41.240 40.800 -0.051 0.000 1.067 47 D HN 0.490 nan 8.370 nan 0.000 0.484 48 L N 2.819 124.028 121.223 -0.024 0.000 2.685 48 L HA 0.129 4.461 4.340 -0.014 0.000 0.233 48 L C 0.753 177.628 176.870 0.007 0.000 1.173 48 L CA -0.357 54.448 54.840 -0.059 0.000 0.961 48 L CB -0.375 41.515 42.059 -0.281 0.000 1.217 48 L HN 0.328 nan 8.230 nan 0.000 0.478 49 S N -1.896 113.814 115.700 0.016 0.000 2.572 49 S HA 0.030 4.491 4.470 -0.014 0.000 0.279 49 S C 0.083 174.727 174.600 0.073 0.000 1.341 49 S CA -0.537 57.692 58.200 0.049 0.000 1.043 49 S CB 0.542 63.761 63.200 0.031 0.000 0.887 49 S HN 0.334 nan 8.310 nan 0.000 0.516 50 H N 1.435 120.526 119.070 0.036 0.000 3.157 50 H HA 0.337 4.884 4.556 -0.015 0.000 0.299 50 H C 1.576 176.925 175.328 0.035 0.000 0.961 50 H CA 1.448 57.523 56.048 0.044 0.000 1.428 50 H CB -0.563 29.219 29.762 0.033 0.000 1.459 50 H HN 1.223 nan 8.280 nan 0.000 0.566 51 G N 3.462 111.924 108.800 -0.562 0.000 2.148 51 G HA2 -0.319 3.633 3.960 -0.014 0.000 0.254 51 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.254 51 G C 0.422 175.221 174.900 -0.168 0.000 0.981 51 G CA 0.511 45.362 45.100 -0.413 0.000 0.670 51 G HN 1.145 nan 8.290 nan 0.000 0.528 52 S N -0.253 115.387 115.700 -0.101 0.000 2.568 52 S HA 0.596 5.058 4.470 -0.014 0.000 0.282 52 S C 1.831 176.390 174.600 -0.069 0.000 1.338 52 S CA 0.582 58.740 58.200 -0.069 0.000 1.045 52 S CB 1.630 64.798 63.200 -0.053 0.000 0.873 52 S HN 1.776 nan 8.310 nan 0.000 0.516 53 A N 2.564 125.338 122.820 -0.077 0.000 1.972 53 A HA -0.122 4.190 4.320 -0.014 0.000 0.219 53 A C 2.331 179.860 177.584 -0.093 0.000 1.169 53 A CA 1.717 53.712 52.037 -0.070 0.000 0.635 53 A CB -0.952 18.007 19.000 -0.068 0.000 0.810 53 A HN 0.952 nan 8.150 nan 0.000 0.446 54 Q N -0.681 119.009 119.800 -0.184 0.000 2.050 54 Q HA -0.120 4.211 4.340 -0.014 0.000 0.202 54 Q C 2.152 178.072 176.000 -0.133 0.000 0.980 54 Q CA 1.787 57.361 55.803 -0.381 0.000 0.840 54 Q CB -0.274 27.972 28.738 -0.820 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.424 55 V N 0.973 120.905 119.914 0.031 0.000 2.358 55 V HA -0.259 3.853 4.120 -0.014 0.000 0.246 55 V C 1.932 178.124 176.094 0.164 0.000 1.047 55 V CA 1.814 64.248 62.300 0.224 0.000 1.035 55 V CB -0.385 31.567 31.823 0.214 0.000 0.658 55 V HN 0.288 nan 8.190 nan 0.000 0.452 56 K N 0.485 120.926 120.400 0.069 0.000 2.057 56 K HA -0.097 4.214 4.320 -0.014 0.000 0.207 56 K C 2.269 178.910 176.600 0.068 0.000 1.049 56 K CA 1.531 57.847 56.287 0.048 0.000 0.931 56 K CB -0.724 31.779 32.500 0.005 0.000 0.714 56 K HN 0.532 nan 8.250 nan 0.000 0.440 57 G N 0.404 109.247 108.800 0.071 0.000 2.418 57 G HA2 -0.308 3.644 3.960 -0.014 0.000 0.217 57 G HA3 -0.308 3.644 3.960 -0.014 0.000 0.217 57 G C 1.334 176.335 174.900 0.168 0.000 1.158 57 G CA 1.194 46.349 45.100 0.091 0.000 0.771 57 G HN 0.321 nan 8.290 nan 0.000 0.545 58 H N 0.824 119.993 119.070 0.165 0.000 2.353 58 H HA 0.002 4.549 4.556 -0.016 0.000 0.300 58 H C 2.717 178.152 175.328 0.178 0.000 1.090 58 H CA 1.825 58.024 56.048 0.252 0.000 1.327 58 H CB -0.610 29.422 29.762 0.451 0.000 1.383 58 H HN 0.233 nan 8.280 nan 0.000 0.508 59 G N 0.428 109.274 108.800 0.076 0.000 2.442 59 G HA2 -0.298 3.653 3.960 -0.014 0.000 0.219 59 G HA3 -0.298 3.653 3.960 -0.014 0.000 0.219 59 G C 1.743 176.647 174.900 0.006 0.000 1.141 59 G CA 0.777 45.883 45.100 0.010 0.000 0.763 59 G HN 0.391 nan 8.290 nan 0.000 0.554 60 K N 0.476 120.893 120.400 0.028 0.000 2.026 60 K HA -0.066 4.245 4.320 -0.014 0.000 0.208 60 K C 2.526 179.148 176.600 0.036 0.000 1.048 60 K CA 1.248 57.555 56.287 0.033 0.000 0.929 60 K CB -0.170 32.352 32.500 0.037 0.000 0.713 60 K HN 0.217 nan 8.250 nan 0.000 0.439 61 K N 0.214 120.627 120.400 0.021 0.000 2.057 61 K HA -0.098 4.214 4.320 -0.014 0.000 0.207 61 K C 2.060 178.663 176.600 0.005 0.000 1.049 61 K CA 1.230 57.535 56.287 0.031 0.000 0.931 61 K CB -0.058 32.482 32.500 0.066 0.000 0.714 61 K HN -0.023 nan 8.250 nan 0.000 0.440 62 V N 1.525 121.390 119.914 -0.082 0.000 2.295 62 V HA -0.280 3.832 4.120 -0.014 0.000 0.246 62 V C 2.394 178.533 176.094 0.074 0.000 1.049 62 V CA 2.126 64.404 62.300 -0.035 0.000 1.024 62 V CB -0.730 31.036 31.823 -0.097 0.000 0.648 62 V HN 0.370 nan 8.190 nan 0.000 0.447 63 A N -0.136 122.757 122.820 0.121 0.000 1.908 63 A HA -0.267 4.044 4.320 -0.014 0.000 0.218 63 A C 1.969 179.709 177.584 0.260 0.000 1.181 63 A CA 2.132 54.328 52.037 0.264 0.000 0.627 63 A CB -0.677 18.443 19.000 0.201 0.000 0.818 63 A HN 0.550 nan 8.150 nan 0.000 0.445 64 D N 0.062 120.555 120.400 0.155 0.000 2.117 64 D HA -0.055 4.576 4.640 -0.014 0.000 0.197 64 D C 2.247 178.617 176.300 0.116 0.000 0.987 64 D CA 1.574 55.656 54.000 0.136 0.000 0.829 64 D CB -0.476 40.381 40.800 0.095 0.000 0.961 64 D HN 0.421 nan 8.370 nan 0.000 0.460 65 A N 0.436 123.309 122.820 0.089 0.000 1.908 65 A HA -0.155 4.157 4.320 -0.014 0.000 0.218 65 A C 2.076 179.674 177.584 0.024 0.000 1.181 65 A CA 1.002 53.075 52.037 0.059 0.000 0.627 65 A CB -0.609 18.423 19.000 0.054 0.000 0.818 65 A HN 0.150 nan 8.150 nan 0.000 0.445 66 L N -0.262 120.963 121.223 0.004 0.000 2.056 66 L HA -0.097 4.234 4.340 -0.014 0.000 0.207 66 L C 2.700 179.394 176.870 -0.293 0.000 1.078 66 L CA 2.355 57.097 54.840 -0.163 0.000 0.749 66 L CB -1.415 40.513 42.059 -0.219 0.000 0.901 66 L HN 0.383 nan 8.230 nan 0.000 0.433 67 T N -0.700 113.824 114.554 -0.052 0.000 2.708 67 T HA -0.208 4.134 4.350 -0.014 0.000 0.266 67 T C 1.729 176.441 174.700 0.020 0.000 1.037 67 T CA 1.541 63.671 62.100 0.050 0.000 1.146 67 T CB -0.319 68.753 68.868 0.340 0.000 0.865 67 T HN 0.311 nan 8.240 nan 0.000 0.435 68 N N 1.702 120.451 118.700 0.080 0.000 2.061 68 N HA -0.114 4.618 4.740 -0.014 0.000 0.193 68 N C 1.906 177.530 175.510 0.189 0.000 1.030 68 N CA 1.896 55.041 53.050 0.160 0.000 0.856 68 N CB -0.578 37.984 38.487 0.125 0.000 1.023 68 N HN 0.368 nan 8.380 nan 0.000 0.424 69 A N -0.113 122.763 122.820 0.094 0.000 1.933 69 A HA -0.047 4.264 4.320 -0.014 0.000 0.218 69 A C 2.491 180.154 177.584 0.133 0.000 1.175 69 A CA 1.627 53.744 52.037 0.133 0.000 0.628 69 A CB -0.824 18.238 19.000 0.102 0.000 0.814 69 A HN 0.199 nan 8.150 nan 0.000 0.444 70 V N -0.154 119.737 119.914 -0.039 0.000 2.358 70 V HA -0.234 3.878 4.120 -0.014 0.000 0.246 70 V C 3.061 179.068 176.094 -0.144 0.000 1.047 70 V CA 1.834 63.995 62.300 -0.231 0.000 1.035 70 V CB -1.252 30.297 31.823 -0.455 0.000 0.658 70 V HN 0.612 nan 8.190 nan 0.000 0.452 71 A N -0.722 122.018 122.820 -0.134 0.000 1.908 71 A HA -0.219 4.092 4.320 -0.014 0.000 0.218 71 A C 1.673 178.972 177.584 -0.475 0.000 1.181 71 A CA 1.693 53.554 52.037 -0.293 0.000 0.627 71 A CB -0.555 18.240 19.000 -0.343 0.000 0.818 71 A HN 0.734 nan 8.150 nan 0.000 0.445 72 H N -1.289 117.782 119.070 0.001 0.000 2.507 72 H HA 0.261 4.809 4.556 -0.015 0.000 0.281 72 H C 1.172 176.511 175.328 0.019 0.000 1.160 72 H CA 0.039 56.092 56.048 0.009 0.000 0.981 72 H CB 0.141 29.909 29.762 0.010 0.000 1.665 72 H HN 0.229 nan 8.280 nan 0.000 0.554 73 V N 0.675 120.625 119.914 0.059 0.000 2.688 73 V HA -0.221 3.891 4.120 -0.014 0.000 0.256 73 V C 1.464 177.600 176.094 0.070 0.000 1.084 73 V CA 1.939 64.286 62.300 0.077 0.000 1.103 73 V CB 0.025 31.849 31.823 0.001 0.000 0.688 73 V HN 0.440 nan 8.190 nan 0.000 0.480 74 D N -0.593 119.839 120.400 0.053 0.000 2.323 74 D HA -0.015 4.617 4.640 -0.014 0.000 0.209 74 D C 0.801 177.130 176.300 0.049 0.000 0.973 74 D CA 1.034 55.060 54.000 0.042 0.000 0.874 74 D CB 0.200 41.017 40.800 0.029 0.000 0.930 74 D HN 0.618 nan 8.370 nan 0.000 0.521 75 D N -0.277 120.166 120.400 0.072 0.000 2.945 75 D HA 0.130 4.762 4.640 -0.014 0.000 0.369 75 D C 1.365 177.695 176.300 0.049 0.000 1.294 75 D CA -0.108 53.924 54.000 0.054 0.000 0.778 75 D CB 0.068 40.902 40.800 0.057 0.000 1.188 75 D HN -0.211 nan 8.370 nan 0.000 0.479 76 M N 0.124 119.749 119.600 0.042 0.000 2.080 76 M HA -0.035 4.437 4.480 -0.014 0.000 0.260 76 M C -0.793 175.497 176.300 -0.017 0.000 1.068 76 M CA 1.744 57.055 55.300 0.018 0.000 1.109 76 M CB -1.172 31.430 32.600 0.003 0.000 1.342 76 M HN 0.191 nan 8.290 nan 0.000 0.405 77 P HA -0.147 nan 4.420 nan 0.000 0.215 77 P C 0.572 177.856 177.300 -0.027 0.000 1.157 77 P CA 1.561 64.643 63.100 -0.031 0.000 0.874 77 P CB -0.170 31.516 31.700 -0.024 0.000 0.790 78 N N -1.228 117.458 118.700 -0.023 0.000 2.250 78 N HA -0.019 4.713 4.740 -0.014 0.000 0.181 78 N C 1.732 177.208 175.510 -0.057 0.000 1.017 78 N CA 0.958 53.989 53.050 -0.033 0.000 0.866 78 N CB -0.550 37.920 38.487 -0.028 0.000 0.985 78 N HN 0.004 nan 8.380 nan 0.000 0.429 79 A N 0.426 123.203 122.820 -0.072 0.000 1.969 79 A HA 0.012 4.324 4.320 -0.014 0.000 0.218 79 A C 1.619 179.165 177.584 -0.064 0.000 1.169 79 A CA 0.967 52.930 52.037 -0.123 0.000 0.635 79 A CB -0.331 18.579 19.000 -0.149 0.000 0.810 79 A HN 0.221 nan 8.150 nan 0.000 0.445 80 L N -0.723 120.478 121.223 -0.038 0.000 2.700 80 L HA 0.110 4.441 4.340 -0.014 0.000 0.234 80 L C 2.171 179.035 176.870 -0.011 0.000 1.156 80 L CA 0.244 55.070 54.840 -0.023 0.000 0.946 80 L CB -0.016 42.017 42.059 -0.043 0.000 1.216 80 L HN 0.390 nan 8.230 nan 0.000 0.493 81 S N 1.151 116.843 115.700 -0.013 0.000 2.368 81 S HA -0.301 4.161 4.470 -0.014 0.000 0.226 81 S C 2.212 176.825 174.600 0.022 0.000 1.044 81 S CA 2.010 60.210 58.200 0.000 0.000 1.062 81 S CB 0.079 63.277 63.200 -0.003 0.000 0.931 81 S HN 0.563 nan 8.310 nan 0.000 0.440 82 A N 0.672 123.509 122.820 0.028 0.000 1.902 82 A HA -0.017 4.295 4.320 -0.014 0.000 0.217 82 A C 2.107 179.736 177.584 0.074 0.000 1.181 82 A CA 1.540 53.605 52.037 0.047 0.000 0.623 82 A CB -0.740 18.284 19.000 0.041 0.000 0.818 82 A HN 0.515 nan 8.150 nan 0.000 0.443 83 L N 0.717 121.993 121.223 0.090 0.000 2.093 83 L HA -0.102 4.229 4.340 -0.014 0.000 0.208 83 L C 2.867 179.871 176.870 0.223 0.000 1.085 83 L CA 2.448 57.395 54.840 0.178 0.000 0.755 83 L CB -0.629 41.514 42.059 0.140 0.000 0.904 83 L HN 0.553 nan 8.230 nan 0.000 0.435 84 S N -2.046 113.707 115.700 0.088 0.000 2.402 84 S HA -0.151 4.311 4.470 -0.014 0.000 0.229 84 S C 1.718 176.331 174.600 0.023 0.000 1.021 84 S CA 1.028 59.258 58.200 0.050 0.000 0.974 84 S CB -0.506 62.684 63.200 -0.017 0.000 0.800 84 S HN 0.423 nan 8.310 nan 0.000 0.484 85 D N 1.485 121.896 120.400 0.017 0.000 2.117 85 D HA 0.008 4.640 4.640 -0.014 0.000 0.198 85 D C 1.904 178.166 176.300 -0.064 0.000 0.982 85 D CA 0.844 54.824 54.000 -0.032 0.000 0.828 85 D CB -0.453 40.404 40.800 0.095 0.000 0.967 85 D HN 0.352 nan 8.370 nan 0.000 0.464 86 L N 0.546 121.783 121.223 0.024 0.000 2.046 86 L HA -0.187 4.145 4.340 -0.014 0.000 0.208 86 L C 2.000 178.798 176.870 -0.121 0.000 1.077 86 L CA 1.929 56.752 54.840 -0.029 0.000 0.747 86 L CB -0.469 41.580 42.059 -0.016 0.000 0.896 86 L HN 0.039 nan 8.230 nan 0.000 0.432 87 H N -0.991 118.071 119.070 -0.013 0.000 2.363 87 H HA 0.096 4.643 4.556 -0.014 0.000 0.301 87 H C 2.154 177.359 175.328 -0.206 0.000 1.074 87 H CA 1.358 57.429 56.048 0.039 0.000 1.354 87 H CB -0.339 29.581 29.762 0.263 0.000 1.397 87 H HN 0.477 nan 8.280 nan 0.000 0.516 88 A N 0.382 123.043 122.820 -0.265 0.000 1.898 88 A HA -0.153 4.159 4.320 -0.014 0.000 0.216 88 A C 1.451 178.661 177.584 -0.625 0.000 1.181 88 A CA 1.628 53.214 52.037 -0.751 0.000 0.620 88 A CB -0.213 18.386 19.000 -0.668 0.000 0.819 88 A HN 0.455 nan 8.150 nan 0.000 0.442 89 H N -1.980 116.994 119.070 -0.160 0.000 2.639 89 H HA 0.221 4.769 4.556 -0.012 0.000 0.267 89 H C 1.697 176.957 175.328 -0.113 0.000 0.958 89 H CA 0.979 56.952 56.048 -0.125 0.000 1.221 89 H CB 0.364 30.084 29.762 -0.071 0.000 1.446 89 H HN 0.366 nan 8.280 nan 0.000 0.512 90 K N 0.667 121.045 120.400 -0.037 0.000 2.363 90 K HA 0.166 4.478 4.320 -0.014 0.000 0.215 90 K C 2.093 178.635 176.600 -0.096 0.000 1.179 90 K CA 0.024 56.278 56.287 -0.055 0.000 0.856 90 K CB 0.210 32.679 32.500 -0.052 0.000 1.371 90 K HN 0.078 nan 8.250 nan 0.000 0.455 91 L N 0.817 121.955 121.223 -0.143 0.000 2.027 91 L HA -0.037 4.295 4.340 -0.014 0.000 0.206 91 L C 0.478 177.309 176.870 -0.065 0.000 1.074 91 L CA 0.948 55.703 54.840 -0.141 0.000 0.745 91 L CB -0.383 41.521 42.059 -0.257 0.000 0.898 91 L HN 0.266 nan 8.230 nan 0.000 0.433 92 R N -0.751 119.690 120.500 -0.098 0.000 3.336 92 R HA -0.126 4.206 4.340 -0.014 0.000 0.260 92 R C -0.784 175.583 176.300 0.113 0.000 1.032 92 R CA -0.052 55.992 56.100 -0.094 0.000 0.693 92 R CB -2.171 28.082 30.300 -0.078 0.000 1.134 92 R HN 0.067 nan 8.270 nan 0.000 0.433 93 V N 1.077 121.077 119.914 0.143 0.000 2.521 93 V HA 0.002 4.114 4.120 -0.014 0.000 0.286 93 V C 1.227 177.467 176.094 0.244 0.000 1.034 93 V CA -0.183 62.059 62.300 -0.097 0.000 1.045 93 V CB 1.107 32.730 31.823 -0.334 0.000 0.974 93 V HN 0.264 nan 8.190 nan 0.000 0.480 94 D N 6.577 127.100 120.400 0.206 0.000 2.488 94 D HA 0.022 4.654 4.640 -0.014 0.000 0.238 94 D C -1.582 174.838 176.300 0.199 0.000 1.138 94 D CA -1.103 53.048 54.000 0.251 0.000 0.873 94 D CB 1.849 42.788 40.800 0.232 0.000 1.183 94 D HN 0.273 nan 8.370 nan 0.000 0.458 95 P HA -0.132 nan 4.420 nan 0.000 0.221 95 P C 1.499 178.904 177.300 0.175 0.000 1.145 95 P CA 0.417 63.600 63.100 0.139 0.000 0.795 95 P CB 0.301 31.925 31.700 -0.126 0.000 0.775 96 V N -0.264 119.702 119.914 0.087 0.000 2.490 96 V HA -0.266 3.845 4.120 -0.014 0.000 0.250 96 V C 1.691 177.783 176.094 -0.004 0.000 1.061 96 V CA 2.078 64.398 62.300 0.034 0.000 1.064 96 V CB -1.474 30.365 31.823 0.025 0.000 0.670 96 V HN 0.194 nan 8.190 nan 0.000 0.461 97 N N -0.177 118.501 118.700 -0.036 0.000 2.381 97 N HA -0.090 4.642 4.740 -0.014 0.000 0.182 97 N C 1.523 176.877 175.510 -0.260 0.000 1.025 97 N CA 1.042 53.990 53.050 -0.170 0.000 0.888 97 N CB -0.309 38.034 38.487 -0.240 0.000 0.965 97 N HN 0.454 nan 8.380 nan 0.000 0.438 98 F N 1.469 121.352 119.950 -0.110 0.000 2.171 98 F HA -0.130 4.377 4.527 -0.032 0.000 0.300 98 F C 2.241 177.980 175.800 -0.102 0.000 1.090 98 F CA 0.972 58.903 58.000 -0.115 0.000 1.293 98 F CB -0.270 38.636 39.000 -0.156 0.000 1.013 98 F HN 0.102 nan 8.300 nan 0.000 0.486 99 K N 0.758 121.185 120.400 0.045 0.000 2.148 99 K HA -0.097 4.215 4.320 -0.014 0.000 0.204 99 K C 1.686 178.242 176.600 -0.074 0.000 1.050 99 K CA 1.516 57.795 56.287 -0.013 0.000 0.942 99 K CB -0.647 31.831 32.500 -0.036 0.000 0.724 99 K HN 0.291 nan 8.250 nan 0.000 0.446 100 L N 0.757 121.869 121.223 -0.185 0.000 2.044 100 L HA -0.060 4.271 4.340 -0.014 0.000 0.205 100 L C 2.639 179.461 176.870 -0.080 0.000 1.075 100 L CA 0.859 55.494 54.840 -0.342 0.000 0.747 100 L CB -0.575 41.140 42.059 -0.573 0.000 0.903 100 L HN 0.223 nan 8.230 nan 0.000 0.435 101 L N -0.508 120.677 121.223 -0.063 0.000 2.046 101 L HA -0.203 4.128 4.340 -0.014 0.000 0.208 101 L C 2.725 179.615 176.870 0.033 0.000 1.077 101 L CA 1.289 56.118 54.840 -0.018 0.000 0.747 101 L CB -0.093 41.926 42.059 -0.067 0.000 0.896 101 L HN 0.275 nan 8.230 nan 0.000 0.432 102 S N -1.257 114.471 115.700 0.047 0.000 2.359 102 S HA -0.286 4.176 4.470 -0.014 0.000 0.224 102 S C 1.844 176.517 174.600 0.123 0.000 1.035 102 S CA 1.430 59.679 58.200 0.080 0.000 1.018 102 S CB -0.568 62.676 63.200 0.073 0.000 0.876 102 S HN 0.600 nan 8.310 nan 0.000 0.448 103 H N 0.131 119.233 119.070 0.052 0.000 2.321 103 H HA -0.119 4.435 4.556 -0.004 0.000 0.300 103 H C 2.072 177.461 175.328 0.103 0.000 1.087 103 H CA 1.823 57.926 56.048 0.092 0.000 1.319 103 H CB -0.337 29.483 29.762 0.096 0.000 1.379 103 H HN 0.416 nan 8.280 nan 0.000 0.501 104 C N 0.719 120.030 119.300 0.017 0.000 2.435 104 C HA -0.087 4.365 4.460 -0.014 0.000 0.279 104 C C 2.904 177.851 174.990 -0.072 0.000 1.321 104 C CA 0.070 59.056 59.018 -0.054 0.000 1.752 104 C CB -1.028 26.747 27.740 0.059 0.000 1.959 104 C HN 0.483 nan 8.230 nan 0.000 0.500 105 L N 0.157 121.377 121.223 -0.004 0.000 2.056 105 L HA -0.042 4.289 4.340 -0.014 0.000 0.207 105 L C 2.311 179.188 176.870 0.013 0.000 1.078 105 L CA 1.546 56.413 54.840 0.044 0.000 0.749 105 L CB -1.351 40.778 42.059 0.117 0.000 0.901 105 L HN 0.194 nan 8.230 nan 0.000 0.433 106 L N -1.272 119.951 121.223 0.001 0.000 2.046 106 L HA -0.182 4.150 4.340 -0.014 0.000 0.208 106 L C 2.499 179.214 176.870 -0.259 0.000 1.077 106 L CA 1.410 56.236 54.840 -0.022 0.000 0.747 106 L CB -0.634 41.477 42.059 0.088 0.000 0.896 106 L HN 0.031 nan 8.230 nan 0.000 0.432 107 V N -1.206 118.526 119.914 -0.302 0.000 2.407 107 V HA -0.296 3.816 4.120 -0.014 0.000 0.248 107 V C 2.406 178.308 176.094 -0.321 0.000 1.055 107 V CA 2.107 64.198 62.300 -0.347 0.000 1.049 107 V CB -0.896 30.725 31.823 -0.336 0.000 0.662 107 V HN 0.509 nan 8.190 nan 0.000 0.455 108 T N 0.388 114.804 114.554 -0.231 0.000 2.708 108 T HA -0.140 4.201 4.350 -0.014 0.000 0.266 108 T C 1.887 176.434 174.700 -0.254 0.000 1.037 108 T CA 1.348 63.335 62.100 -0.188 0.000 1.146 108 T CB -0.307 68.491 68.868 -0.117 0.000 0.865 108 T HN 0.145 nan 8.240 nan 0.000 0.435 109 L N 1.394 122.467 121.223 -0.250 0.000 2.012 109 L HA -0.000 4.331 4.340 -0.014 0.000 0.210 109 L C 2.889 179.479 176.870 -0.467 0.000 1.073 109 L CA 1.738 56.430 54.840 -0.247 0.000 0.748 109 L CB -1.616 40.418 42.059 -0.042 0.000 0.891 109 L HN 0.259 nan 8.230 nan 0.000 0.431 110 A N -0.632 121.661 122.820 -0.879 0.000 1.917 110 A HA -0.222 4.089 4.320 -0.014 0.000 0.219 110 A C 2.420 179.679 177.584 -0.542 0.000 1.182 110 A CA 2.131 53.488 52.037 -1.134 0.000 0.633 110 A CB -0.933 17.343 19.000 -1.205 0.000 0.819 110 A HN 0.420 nan 8.150 nan 0.000 0.448 111 A N -2.266 120.284 122.820 -0.451 0.000 2.067 111 A HA -0.095 4.217 4.320 -0.014 0.000 0.219 111 A C 1.884 179.153 177.584 -0.526 0.000 1.158 111 A CA 1.386 53.164 52.037 -0.433 0.000 0.661 111 A CB -0.587 18.144 19.000 -0.449 0.000 0.801 111 A HN 0.706 nan 8.150 nan 0.000 0.452 112 H N -1.772 117.076 119.070 -0.370 0.000 2.750 112 H HA 0.323 4.870 4.556 -0.015 0.000 0.263 112 H C -0.229 174.991 175.328 -0.181 0.000 0.964 112 H CA 0.209 56.058 56.048 -0.333 0.000 1.205 112 H CB 0.494 29.866 29.762 -0.650 0.000 1.454 112 H HN 0.296 nan 8.280 nan 0.000 0.503 113 L N 3.209 124.400 121.223 -0.054 0.000 2.679 113 L HA 0.207 4.539 4.340 -0.014 0.000 0.238 113 L C -1.645 175.246 176.870 0.036 0.000 1.330 113 L CA -1.423 53.432 54.840 0.026 0.000 0.935 113 L CB 1.402 43.511 42.059 0.083 0.000 1.243 113 L HN -0.068 nan 8.230 nan 0.000 0.484 114 P HA -0.228 nan 4.420 nan 0.000 0.215 114 P C 1.445 178.781 177.300 0.060 0.000 1.157 114 P CA 1.576 64.686 63.100 0.017 0.000 0.874 114 P CB 0.489 32.182 31.700 -0.012 0.000 0.790 115 A N 0.004 122.856 122.820 0.052 0.000 1.929 115 A HA -0.145 4.166 4.320 -0.014 0.000 0.216 115 A C 1.984 179.612 177.584 0.074 0.000 1.176 115 A CA 1.562 53.631 52.037 0.054 0.000 0.628 115 A CB -0.965 18.058 19.000 0.039 0.000 0.816 115 A HN 0.138 nan 8.150 nan 0.000 0.444 116 E N -1.489 118.770 120.200 0.098 0.000 2.442 116 E HA 0.133 4.474 4.350 -0.014 0.000 0.195 116 E C 0.146 176.839 176.600 0.154 0.000 1.030 116 E CA -0.077 56.389 56.400 0.109 0.000 0.869 116 E CB -0.127 29.639 29.700 0.111 0.000 0.857 116 E HN 0.516 nan 8.360 nan 0.000 0.505 117 F N 2.671 122.631 119.950 0.017 0.000 2.669 117 F HA 0.107 4.623 4.527 -0.018 0.000 0.353 117 F C 0.444 176.269 175.800 0.041 0.000 1.192 117 F CA -0.460 57.550 58.000 0.017 0.000 1.317 117 F CB -0.559 38.425 39.000 -0.026 0.000 1.652 117 F HN -0.185 nan 8.300 nan 0.000 0.608 118 T N 0.048 114.551 114.554 -0.085 0.000 2.816 118 T HA 0.259 4.600 4.350 -0.014 0.000 0.282 118 T C -1.542 173.063 174.700 -0.159 0.000 0.993 118 T CA -1.615 60.441 62.100 -0.072 0.000 0.994 118 T CB 1.252 70.100 68.868 -0.032 0.000 1.025 118 T HN 0.066 nan 8.240 nan 0.000 0.529 119 P HA -0.071 nan 4.420 nan 0.000 0.216 119 P C 1.671 178.905 177.300 -0.111 0.000 1.153 119 P CA 1.679 64.727 63.100 -0.087 0.000 0.858 119 P CB -0.340 31.329 31.700 -0.052 0.000 0.789 120 A N -0.778 121.993 122.820 -0.082 0.000 1.902 120 A HA -0.146 4.165 4.320 -0.014 0.000 0.217 120 A C 2.345 179.887 177.584 -0.070 0.000 1.181 120 A CA 1.791 53.789 52.037 -0.065 0.000 0.623 120 A CB -1.652 17.323 19.000 -0.041 0.000 0.818 120 A HN 0.037 nan 8.150 nan 0.000 0.443 121 V N -0.488 119.369 119.914 -0.095 0.000 2.358 121 V HA -0.284 3.828 4.120 -0.014 0.000 0.246 121 V C 2.393 178.410 176.094 -0.129 0.000 1.047 121 V CA 2.241 64.488 62.300 -0.088 0.000 1.035 121 V CB -1.070 30.714 31.823 -0.066 0.000 0.658 121 V HN 0.850 nan 8.190 nan 0.000 0.452 122 H N 0.275 119.050 119.070 -0.491 0.000 2.290 122 H HA -0.221 4.325 4.556 -0.017 0.000 0.298 122 H C 2.276 177.506 175.328 -0.164 0.000 1.087 122 H CA 1.590 57.295 56.048 -0.573 0.000 1.291 122 H CB 0.055 29.372 29.762 -0.741 0.000 1.369 122 H HN 0.414 nan 8.280 nan 0.000 0.492 123 A N 0.153 122.950 122.820 -0.039 0.000 1.883 123 A HA -0.201 4.110 4.320 -0.014 0.000 0.217 123 A C 2.608 180.214 177.584 0.036 0.000 1.186 123 A CA 1.970 53.983 52.037 -0.039 0.000 0.624 123 A CB -0.899 18.056 19.000 -0.075 0.000 0.822 123 A HN 0.518 nan 8.150 nan 0.000 0.444 124 S N -0.212 115.508 115.700 0.034 0.000 2.368 124 S HA -0.095 4.367 4.470 -0.014 0.000 0.225 124 S C 1.820 176.501 174.600 0.136 0.000 1.030 124 S CA 1.494 59.731 58.200 0.062 0.000 0.999 124 S CB -0.448 62.769 63.200 0.028 0.000 0.844 124 S HN 0.491 nan 8.310 nan 0.000 0.459 125 L N 0.990 122.311 121.223 0.163 0.000 2.093 125 L HA -0.127 4.204 4.340 -0.014 0.000 0.208 125 L C 2.360 179.399 176.870 0.283 0.000 1.085 125 L CA 1.257 56.258 54.840 0.270 0.000 0.755 125 L CB -0.518 41.723 42.059 0.304 0.000 0.904 125 L HN 0.239 nan 8.230 nan 0.000 0.435 126 D N 0.268 120.810 120.400 0.236 0.000 2.097 126 D HA -0.197 4.435 4.640 -0.014 0.000 0.195 126 D C 2.167 178.543 176.300 0.127 0.000 0.989 126 D CA 1.406 55.523 54.000 0.194 0.000 0.827 126 D CB 0.168 41.081 40.800 0.188 0.000 0.966 126 D HN 0.108 nan 8.370 nan 0.000 0.456 127 K N -0.803 119.667 120.400 0.116 0.000 2.057 127 K HA -0.132 4.180 4.320 -0.014 0.000 0.207 127 K C 2.104 178.764 176.600 0.099 0.000 1.049 127 K CA 0.952 57.288 56.287 0.082 0.000 0.931 127 K CB -0.369 32.175 32.500 0.073 0.000 0.714 127 K HN 0.198 nan 8.250 nan 0.000 0.440 128 F N 2.018 121.973 119.950 0.008 0.000 2.095 128 F HA -0.172 4.349 4.527 -0.010 0.000 0.298 128 F C 1.726 177.510 175.800 -0.026 0.000 1.104 128 F CA 1.376 59.365 58.000 -0.017 0.000 1.232 128 F CB -0.300 38.689 39.000 -0.019 0.000 0.987 128 F HN -0.121 nan 8.300 nan 0.000 0.475 129 L N -0.000 121.140 121.223 -0.139 0.000 2.083 129 L HA -0.157 4.174 4.340 -0.014 0.000 0.209 129 L C 2.793 179.546 176.870 -0.196 0.000 1.083 129 L CA 1.069 55.767 54.840 -0.236 0.000 0.752 129 L CB -1.206 40.843 42.059 -0.015 0.000 0.899 129 L HN 0.266 nan 8.230 nan 0.000 0.433 130 A N -0.754 122.001 122.820 -0.108 0.000 1.933 130 A HA -0.175 4.137 4.320 -0.014 0.000 0.218 130 A C 2.522 180.011 177.584 -0.159 0.000 1.175 130 A CA 2.010 53.988 52.037 -0.099 0.000 0.628 130 A CB -0.501 18.471 19.000 -0.047 0.000 0.814 130 A HN 0.354 nan 8.150 nan 0.000 0.444 131 S N -0.500 115.091 115.700 -0.182 0.000 2.355 131 S HA -0.112 4.349 4.470 -0.014 0.000 0.222 131 S C 1.930 176.367 174.600 -0.270 0.000 1.031 131 S CA 1.358 59.445 58.200 -0.189 0.000 0.993 131 S CB -0.444 62.681 63.200 -0.125 0.000 0.859 131 S HN 0.341 nan 8.310 nan 0.000 0.453 132 V N 1.795 121.460 119.914 -0.414 0.000 2.287 132 V HA -0.186 3.926 4.120 -0.014 0.000 0.248 132 V C 2.445 178.339 176.094 -0.333 0.000 1.053 132 V CA 1.984 64.038 62.300 -0.410 0.000 1.027 132 V CB -0.979 30.503 31.823 -0.568 0.000 0.646 132 V HN 0.423 nan 8.190 nan 0.000 0.447 133 S N -0.360 115.155 115.700 -0.310 0.000 2.370 133 S HA -0.232 4.230 4.470 -0.014 0.000 0.226 133 S C 2.076 176.375 174.600 -0.502 0.000 1.033 133 S CA 2.062 60.026 58.200 -0.394 0.000 1.011 133 S CB -0.500 62.577 63.200 -0.205 0.000 0.852 133 S HN 0.697 nan 8.310 nan 0.000 0.457 134 T N 2.069 116.419 114.554 -0.339 0.000 2.708 134 T HA -0.066 4.275 4.350 -0.014 0.000 0.266 134 T C 1.946 176.472 174.700 -0.290 0.000 1.037 134 T CA 1.304 63.227 62.100 -0.295 0.000 1.146 134 T CB -0.443 68.309 68.868 -0.193 0.000 0.865 134 T HN 0.191 nan 8.240 nan 0.000 0.435 135 V N 1.512 121.273 119.914 -0.255 0.000 2.343 135 V HA -0.090 4.021 4.120 -0.014 0.000 0.247 135 V C 2.445 178.396 176.094 -0.239 0.000 1.051 135 V CA 1.408 63.586 62.300 -0.203 0.000 1.036 135 V CB -0.635 31.092 31.823 -0.160 0.000 0.654 135 V HN 0.454 nan 8.190 nan 0.000 0.451 136 L N -0.527 120.485 121.223 -0.351 0.000 2.362 136 L HA -0.115 4.217 4.340 -0.014 0.000 0.219 136 L C 2.231 178.865 176.870 -0.394 0.000 1.134 136 L CA 1.397 56.009 54.840 -0.381 0.000 0.807 136 L CB -0.491 41.255 42.059 -0.522 0.000 0.927 136 L HN 0.332 nan 8.230 nan 0.000 0.447 137 T N -2.087 112.132 114.554 -0.558 0.000 3.040 137 T HA 0.024 4.366 4.350 -0.014 0.000 0.250 137 T C 1.953 176.459 174.700 -0.323 0.000 1.058 137 T CA 0.222 61.899 62.100 -0.705 0.000 0.988 137 T CB 0.362 68.664 68.868 -0.944 0.000 0.993 137 T HN 0.138 nan 8.240 nan 0.000 0.519 138 S N 1.676 117.264 115.700 -0.186 0.000 2.387 138 S HA -0.071 4.391 4.470 -0.014 0.000 0.230 138 S C 1.627 176.228 174.600 0.002 0.000 1.035 138 S CA 1.232 59.377 58.200 -0.091 0.000 1.014 138 S CB -0.053 63.099 63.200 -0.079 0.000 0.836 138 S HN 0.493 nan 8.310 nan 0.000 0.466 139 K N -0.394 120.040 120.400 0.058 0.000 2.437 139 K HA 0.169 4.481 4.320 -0.014 0.000 0.205 139 K C 0.553 177.224 176.600 0.118 0.000 1.026 139 K CA -0.139 56.190 56.287 0.070 0.000 1.153 139 K CB 0.123 32.627 32.500 0.007 0.000 0.863 139 K HN 0.281 nan 8.250 nan 0.000 0.502 140 Y N 2.007 122.265 120.300 -0.070 0.000 2.274 140 Y HA -0.188 4.359 4.550 -0.005 0.000 0.290 140 Y C 1.065 176.974 175.900 0.015 0.000 1.145 140 Y CA 0.928 59.006 58.100 -0.038 0.000 1.203 140 Y CB 0.051 38.489 38.460 -0.037 0.000 0.984 140 Y HN 0.156 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.596 120.500 0.160 0.000 2.786 141 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535