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 1n3t_1_O DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 S N 1.199 116.901 115.700 0.005 0.000 3.036 2 S HA 0.469 4.939 4.470 0.000 0.000 0.194 2 S C 0.723 175.325 174.600 0.003 0.000 0.797 2 S CA 0.348 58.549 58.200 0.001 0.000 0.822 2 S CB 0.092 63.289 63.200 -0.005 0.000 0.810 2 S HN 0.448 nan 8.310 nan 0.000 0.629 3 L N -0.653 120.569 121.223 -0.001 0.000 3.189 3 L HA 0.552 4.892 4.340 0.000 0.000 0.223 3 L C -0.599 176.275 176.870 0.007 0.000 1.955 3 L CA -0.353 54.489 54.840 0.003 0.000 2.201 3 L CB 0.957 43.005 42.059 -0.019 0.000 2.141 3 L HN 0.422 nan 8.230 nan 0.000 0.585 4 S N -1.382 114.316 115.700 -0.003 0.000 2.579 4 S HA 0.368 4.838 4.470 0.000 0.000 0.272 4 S C -0.030 174.561 174.600 -0.015 0.000 1.141 4 S CA -0.677 57.527 58.200 0.006 0.000 0.843 4 S CB 2.258 65.481 63.200 0.038 0.000 1.122 4 S HN 0.436 nan 8.310 nan 0.000 0.468 5 K N 1.149 121.548 120.400 -0.001 0.000 1.991 5 K HA -0.127 4.193 4.320 0.000 0.000 0.212 5 K C 1.599 178.185 176.600 -0.023 0.000 1.049 5 K CA 2.237 58.519 56.287 -0.008 0.000 0.932 5 K CB -0.314 32.191 32.500 0.007 0.000 0.717 5 K HN 0.653 nan 8.250 nan 0.000 0.441 6 E N 0.542 120.742 120.200 0.000 0.000 2.077 6 E HA -0.165 4.185 4.350 0.000 0.000 0.193 6 E C 1.878 178.358 176.600 -0.199 0.000 0.989 6 E CA 1.265 57.662 56.400 -0.005 0.000 0.800 6 E CB -0.244 29.543 29.700 0.146 0.000 0.746 6 E HN 0.350 nan 8.360 nan 0.000 0.452 7 A N 1.190 123.823 122.820 -0.310 0.000 1.917 7 A HA -0.203 4.117 4.320 0.000 0.000 0.219 7 A C 2.366 179.765 177.584 -0.309 0.000 1.182 7 A CA 2.111 53.823 52.037 -0.541 0.000 0.633 7 A CB -0.961 17.904 19.000 -0.226 0.000 0.819 7 A HN 0.306 nan 8.150 nan 0.000 0.448 8 A N -0.308 122.401 122.820 -0.186 0.000 1.845 8 A HA -0.030 4.290 4.320 0.000 0.000 0.215 8 A C 2.181 179.705 177.584 -0.101 0.000 1.195 8 A CA 1.475 53.431 52.037 -0.134 0.000 0.616 8 A CB -0.762 18.191 19.000 -0.078 0.000 0.832 8 A HN 0.465 nan 8.150 nan 0.000 0.443 9 L N -0.363 120.813 121.223 -0.079 0.000 1.997 9 L HA -0.254 4.086 4.340 0.000 0.000 0.216 9 L C 2.574 179.423 176.870 -0.035 0.000 1.074 9 L CA 1.728 56.540 54.840 -0.047 0.000 0.763 9 L CB -0.719 41.328 42.059 -0.021 0.000 0.890 9 L HN 0.277 nan 8.230 nan 0.000 0.434 10 V N -0.853 119.045 119.914 -0.027 0.000 2.343 10 V HA -0.328 3.792 4.120 0.000 0.000 0.247 10 V C 2.442 178.606 176.094 0.116 0.000 1.051 10 V CA 2.195 64.543 62.300 0.080 0.000 1.036 10 V CB -0.846 31.063 31.823 0.143 0.000 0.654 10 V HN 0.553 nan 8.190 nan 0.000 0.451 11 H N 0.794 119.782 119.070 -0.137 0.000 2.357 11 H HA -0.136 4.420 4.556 0.000 0.000 0.301 11 H C 2.195 177.431 175.328 -0.153 0.000 1.082 11 H CA 2.233 58.099 56.048 -0.303 0.000 1.342 11 H CB -0.027 29.175 29.762 -0.933 0.000 1.389 11 H HN 0.565 nan 8.280 nan 0.000 0.511 12 E N 0.168 120.183 120.200 -0.308 0.000 2.047 12 E HA -0.095 4.255 4.350 0.000 0.000 0.191 12 E C 2.474 178.960 176.600 -0.190 0.000 0.987 12 E CA 0.768 56.986 56.400 -0.303 0.000 0.799 12 E CB -0.230 29.380 29.700 -0.151 0.000 0.752 12 E HN 0.580 nan 8.360 nan 0.000 0.449 13 A N 1.346 124.106 122.820 -0.100 0.000 1.986 13 A HA -0.202 4.118 4.320 0.000 0.000 0.220 13 A C 2.188 179.742 177.584 -0.051 0.000 1.171 13 A CA 1.315 53.321 52.037 -0.051 0.000 0.640 13 A CB -0.639 18.357 19.000 -0.008 0.000 0.811 13 A HN 0.139 nan 8.150 nan 0.000 0.451 14 L N -0.984 120.209 121.223 -0.051 0.000 2.095 14 L HA -0.078 4.262 4.340 0.000 0.000 0.204 14 L C 2.413 179.242 176.870 -0.068 0.000 1.080 14 L CA 0.736 55.559 54.840 -0.028 0.000 0.759 14 L CB -0.488 41.608 42.059 0.062 0.000 0.914 14 L HN 0.219 nan 8.230 nan 0.000 0.439 15 V N 0.330 120.150 119.914 -0.156 0.000 2.515 15 V HA -0.221 3.899 4.120 0.000 0.000 0.250 15 V C 2.704 178.737 176.094 -0.102 0.000 1.058 15 V CA 1.588 63.797 62.300 -0.151 0.000 1.064 15 V CB -0.943 30.722 31.823 -0.264 0.000 0.675 15 V HN 0.453 nan 8.190 nan 0.000 0.461 16 A N -0.061 122.699 122.820 -0.100 0.000 2.067 16 A HA -0.154 4.166 4.320 0.000 0.000 0.219 16 A C 2.301 179.857 177.584 -0.046 0.000 1.158 16 A CA 1.602 53.598 52.037 -0.068 0.000 0.661 16 A CB -0.362 18.601 19.000 -0.063 0.000 0.801 16 A HN 0.447 nan 8.150 nan 0.000 0.452 17 R N -1.621 118.854 120.500 -0.042 0.000 2.362 17 R HA 0.265 4.605 4.340 0.000 0.000 0.227 17 R C 1.067 177.353 176.300 -0.024 0.000 0.905 17 R CA 0.864 56.947 56.100 -0.029 0.000 1.067 17 R CB 0.045 30.330 30.300 -0.026 0.000 1.078 17 R HN 0.650 nan 8.270 nan 0.000 0.516 18 G N 0.538 109.321 108.800 -0.028 0.000 2.160 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 18 G C 0.333 175.228 174.900 -0.009 0.000 1.008 18 G CA 0.405 45.494 45.100 -0.018 0.000 0.724 18 G HN 0.340 nan 8.290 nan 0.000 0.514 19 L N -0.454 120.763 121.223 -0.010 0.000 2.667 19 L HA 0.264 4.604 4.340 0.000 0.000 0.232 19 L C 0.942 177.828 176.870 0.026 0.000 1.138 19 L CA -0.251 54.588 54.840 -0.002 0.000 0.921 19 L CB 0.113 42.159 42.059 -0.022 0.000 1.180 19 L HN 0.146 nan 8.230 nan 0.000 0.487 20 E N 0.980 121.206 120.200 0.043 0.000 2.354 20 E HA 0.122 4.472 4.350 0.000 0.000 0.269 20 E C -0.111 176.544 176.600 0.091 0.000 1.036 20 E CA -0.024 56.441 56.400 0.108 0.000 0.876 20 E CB 1.240 31.009 29.700 0.116 0.000 1.009 20 E HN -0.045 nan 8.360 nan 0.000 0.416 21 T N 5.182 119.806 114.554 0.117 0.000 2.871 21 T HA 0.053 4.404 4.350 0.000 0.000 0.296 21 T C -2.198 172.528 174.700 0.043 0.000 0.998 21 T CA -0.698 61.443 62.100 0.068 0.000 1.162 21 T CB -0.015 68.888 68.868 0.058 0.000 0.947 21 T HN 0.120 nan 8.240 nan 0.000 0.536 22 P HA 0.104 nan 4.420 nan 0.000 0.243 22 P C -0.701 176.592 177.300 -0.013 0.000 1.134 22 P CA 0.170 63.268 63.100 -0.002 0.000 1.109 22 P CB 0.027 31.715 31.700 -0.020 0.000 1.140 23 L N 3.340 124.565 121.223 0.003 0.000 2.260 23 L HA 0.592 4.932 4.340 0.000 0.000 0.265 23 L C 0.589 177.453 176.870 -0.009 0.000 1.015 23 L CA -0.820 54.016 54.840 -0.006 0.000 0.826 23 L CB 1.453 43.523 42.059 0.017 0.000 1.373 23 L HN 0.092 nan 8.230 nan 0.000 0.450 24 R N -0.013 120.476 120.500 -0.019 0.000 2.740 24 R HA 0.498 4.838 4.340 0.000 0.000 0.282 24 R C -2.398 173.887 176.300 -0.026 0.000 0.969 24 R CA -1.766 54.319 56.100 -0.024 0.000 0.918 24 R CB 1.586 31.865 30.300 -0.036 0.000 1.175 24 R HN 0.347 nan 8.270 nan 0.000 0.464 25 P HA 0.000 nan 4.420 nan 0.000 0.256 25 P C -2.059 175.203 177.300 -0.062 0.000 1.173 25 P CA -0.644 62.437 63.100 -0.031 0.000 0.768 25 P CB 0.342 32.025 31.700 -0.028 0.000 0.758 26 P HA -0.228 nan 4.420 nan 0.000 0.217 26 P C 0.654 177.840 177.300 -0.190 0.000 1.148 26 P CA 1.095 64.137 63.100 -0.097 0.000 0.834 26 P CB 0.060 31.725 31.700 -0.059 0.000 0.783 27 V N -3.855 115.968 119.914 -0.152 0.000 0.684 27 V HA -0.303 3.817 4.120 0.000 0.000 0.092 27 V C 0.688 176.700 176.094 -0.136 0.000 0.892 27 V CA 1.747 63.936 62.300 -0.184 0.000 3.120 27 V CB -2.134 29.479 31.823 -0.351 0.000 0.256 27 V HN 0.373 nan 8.190 nan 0.000 0.203 28 H N 1.327 120.403 119.070 0.010 0.000 2.495 28 H HA 0.748 5.304 4.556 0.000 0.000 0.350 28 H C -0.178 175.158 175.328 0.014 0.000 1.202 28 H CA -0.492 55.562 56.048 0.011 0.000 1.322 28 H CB 0.457 30.226 29.762 0.012 0.000 1.544 28 H HN 0.612 nan 8.280 nan 0.000 0.565 29 E N 1.670 121.975 120.200 0.176 0.000 2.282 29 E HA 0.067 4.417 4.350 0.000 0.000 0.247 29 E C -0.300 176.385 176.600 0.142 0.000 1.113 29 E CA -0.443 56.028 56.400 0.119 0.000 1.095 29 E CB 0.267 30.008 29.700 0.068 0.000 1.328 29 E HN 0.556 nan 8.360 nan 0.000 0.463 30 M N 1.904 121.639 119.600 0.224 0.000 2.251 30 M HA -0.013 4.467 4.480 0.000 0.000 0.343 30 M C 0.139 176.496 176.300 0.095 0.000 1.245 30 M CA 0.006 55.401 55.300 0.157 0.000 1.061 30 M CB 0.477 33.200 32.600 0.205 0.000 1.723 30 M HN 0.097 nan 8.290 nan 0.000 0.449 31 D N 3.592 124.030 120.400 0.064 0.000 2.629 31 D HA -0.124 4.516 4.640 0.000 0.000 0.228 31 D C 0.556 176.892 176.300 0.061 0.000 1.127 31 D CA 0.706 54.737 54.000 0.052 0.000 0.855 31 D CB 0.563 41.386 40.800 0.038 0.000 1.180 31 D HN 0.800 nan 8.370 nan 0.000 0.484 32 N N 2.224 120.958 118.700 0.057 0.000 2.244 32 N HA -0.124 4.616 4.740 0.000 0.000 0.183 32 N C 1.012 176.562 175.510 0.066 0.000 1.016 32 N CA 1.123 54.211 53.050 0.062 0.000 0.866 32 N CB 0.171 38.692 38.487 0.056 0.000 0.980 32 N HN 0.524 nan 8.380 nan 0.000 0.430 33 E N -1.443 118.791 120.200 0.057 0.000 2.216 33 E HA -0.026 4.324 4.350 0.000 0.000 0.192 33 E C 1.562 178.198 176.600 0.060 0.000 0.988 33 E CA 1.046 57.481 56.400 0.059 0.000 0.834 33 E CB -0.020 29.707 29.700 0.045 0.000 0.772 33 E HN 0.264 nan 8.360 nan 0.000 0.479 34 T N 0.924 115.511 114.554 0.055 0.000 2.788 34 T HA -0.115 4.235 4.350 0.000 0.000 0.268 34 T C 1.725 176.467 174.700 0.070 0.000 1.044 34 T CA 1.037 63.169 62.100 0.053 0.000 1.139 34 T CB -0.077 68.820 68.868 0.048 0.000 0.867 34 T HN 0.138 nan 8.240 nan 0.000 0.454 35 R N 0.958 121.509 120.500 0.085 0.000 2.073 35 R HA 0.063 4.403 4.340 0.000 0.000 0.229 35 R C 2.572 178.944 176.300 0.120 0.000 1.120 35 R CA 0.935 57.098 56.100 0.106 0.000 0.967 35 R CB -0.134 30.231 30.300 0.109 0.000 0.862 35 R HN 0.351 nan 8.270 nan 0.000 0.436 36 K N 0.779 121.247 120.400 0.115 0.000 2.063 36 K HA -0.123 4.197 4.320 0.000 0.000 0.208 36 K C 2.289 178.962 176.600 0.120 0.000 1.048 36 K CA 1.934 58.298 56.287 0.128 0.000 0.928 36 K CB -0.161 32.416 32.500 0.129 0.000 0.713 36 K HN 0.205 nan 8.250 nan 0.000 0.442 37 S N 1.151 116.905 115.700 0.089 0.000 2.423 37 S HA -0.093 4.377 4.470 0.000 0.000 0.231 37 S C 2.023 176.651 174.600 0.047 0.000 1.014 37 S CA 0.796 59.029 58.200 0.056 0.000 0.965 37 S CB -0.405 62.812 63.200 0.028 0.000 0.785 37 S HN 0.155 nan 8.310 nan 0.000 0.495 38 L N 0.696 121.959 121.223 0.067 0.000 2.034 38 L HA 0.131 4.471 4.340 0.000 0.000 0.203 38 L C 2.641 179.582 176.870 0.118 0.000 1.074 38 L CA 1.037 55.913 54.840 0.060 0.000 0.748 38 L CB -0.520 41.599 42.059 0.099 0.000 0.905 38 L HN 0.241 nan 8.230 nan 0.000 0.439 39 I N 0.215 120.902 120.570 0.195 0.000 2.185 39 I HA -0.374 3.796 4.170 0.000 0.000 0.246 39 I C 2.774 179.013 176.117 0.203 0.000 1.088 39 I CA 1.394 62.851 61.300 0.262 0.000 1.347 39 I CB -0.502 37.652 38.000 0.256 0.000 1.041 39 I HN 0.272 nan 8.210 nan 0.000 0.415 40 A N 0.886 123.788 122.820 0.137 0.000 1.940 40 A HA -0.158 4.162 4.320 0.000 0.000 0.219 40 A C 2.414 180.038 177.584 0.066 0.000 1.176 40 A CA 1.987 54.085 52.037 0.102 0.000 0.631 40 A CB -1.390 17.672 19.000 0.102 0.000 0.814 40 A HN 0.494 nan 8.150 nan 0.000 0.446 41 G N -1.054 107.757 108.800 0.018 0.000 2.453 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 41 G C 1.493 176.366 174.900 -0.045 0.000 1.201 41 G CA 1.091 46.154 45.100 -0.062 0.000 0.784 41 G HN 0.651 nan 8.290 nan 0.000 0.545 42 H N 0.008 119.111 119.070 0.056 0.000 2.289 42 H HA -0.087 4.469 4.556 0.000 0.000 0.296 42 H C 2.845 178.208 175.328 0.059 0.000 1.091 42 H CA 1.638 57.720 56.048 0.057 0.000 1.274 42 H CB -0.344 29.459 29.762 0.069 0.000 1.364 42 H HN 0.171 nan 8.280 nan 0.000 0.490 43 M N 0.471 120.192 119.600 0.202 0.000 2.144 43 M HA -0.135 4.345 4.480 0.000 0.000 0.260 43 M C 2.231 178.582 176.300 0.086 0.000 1.067 43 M CA 1.300 56.679 55.300 0.132 0.000 1.095 43 M CB -1.325 31.337 32.600 0.103 0.000 1.365 43 M HN 0.217 nan 8.290 nan 0.000 0.406 44 T N -0.014 114.580 114.554 0.067 0.000 2.881 44 T HA -0.109 4.241 4.350 0.000 0.000 0.270 44 T C 1.749 176.474 174.700 0.041 0.000 1.068 44 T CA 0.964 63.089 62.100 0.041 0.000 1.131 44 T CB -0.020 68.861 68.868 0.022 0.000 0.871 44 T HN 0.365 nan 8.240 nan 0.000 0.479 45 E N 1.064 121.298 120.200 0.056 0.000 2.014 45 E HA 0.044 4.394 4.350 0.000 0.000 0.190 45 E C 2.376 179.011 176.600 0.059 0.000 0.980 45 E CA 0.666 57.099 56.400 0.057 0.000 0.807 45 E CB -0.398 29.351 29.700 0.082 0.000 0.770 45 E HN 0.457 nan 8.360 nan 0.000 0.451 46 I N 1.248 121.863 120.570 0.076 0.000 2.145 46 I HA -0.346 3.824 4.170 0.000 0.000 0.244 46 I C 2.699 178.847 176.117 0.051 0.000 1.075 46 I CA 1.352 62.692 61.300 0.065 0.000 1.332 46 I CB -0.355 37.692 38.000 0.078 0.000 1.033 46 I HN 0.119 nan 8.210 nan 0.000 0.410 47 M N -0.463 119.166 119.600 0.049 0.000 2.159 47 M HA -0.244 4.236 4.480 0.000 0.000 0.263 47 M C 2.341 178.659 176.300 0.030 0.000 1.063 47 M CA 1.782 57.104 55.300 0.037 0.000 1.110 47 M CB -0.441 32.179 32.600 0.034 0.000 1.374 47 M HN 0.304 nan 8.290 nan 0.000 0.411 48 Q N 0.320 120.139 119.800 0.030 0.000 2.083 48 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 48 Q C 1.930 177.945 176.000 0.024 0.000 0.969 48 Q CA 1.051 56.868 55.803 0.024 0.000 0.838 48 Q CB -0.167 28.584 28.738 0.022 0.000 0.900 48 Q HN 0.506 nan 8.270 nan 0.000 0.436 49 L N 0.730 121.970 121.223 0.030 0.000 2.642 49 L HA -0.122 4.218 4.340 0.000 0.000 0.236 49 L C 1.295 178.181 176.870 0.026 0.000 1.169 49 L CA 0.573 55.430 54.840 0.028 0.000 0.851 49 L CB 0.027 42.106 42.059 0.033 0.000 0.968 49 L HN 0.236 nan 8.230 nan 0.000 0.453 50 L N -1.279 119.960 121.223 0.026 0.000 2.906 50 L HA 0.232 4.572 4.340 0.000 0.000 0.255 50 L C 0.222 177.104 176.870 0.020 0.000 1.166 50 L CA -0.253 54.602 54.840 0.024 0.000 0.977 50 L CB 0.181 42.256 42.059 0.028 0.000 1.313 50 L HN 0.215 nan 8.230 nan 0.000 0.549 51 N N 0.733 119.444 118.700 0.018 0.000 2.776 51 N HA -0.154 4.586 4.740 0.000 0.000 0.249 51 N C -0.388 175.130 175.510 0.014 0.000 1.111 51 N CA 0.722 53.781 53.050 0.015 0.000 0.711 51 N CB -1.614 36.881 38.487 0.013 0.000 1.065 51 N HN 0.319 nan 8.380 nan 0.000 0.556 52 L N 0.834 122.066 121.223 0.016 0.000 2.260 52 L HA 0.197 4.537 4.340 0.000 0.000 0.289 52 L C 0.912 177.789 176.870 0.012 0.000 1.057 52 L CA -0.591 54.257 54.840 0.014 0.000 0.811 52 L CB 0.795 42.864 42.059 0.016 0.000 1.184 52 L HN -0.074 nan 8.230 nan 0.000 0.429 53 D N 4.144 124.549 120.400 0.010 0.000 2.426 53 D HA -0.045 4.595 4.640 0.000 0.000 0.271 53 D C 1.186 177.490 176.300 0.008 0.000 1.376 53 D CA 0.350 54.355 54.000 0.008 0.000 1.149 53 D CB 0.511 41.315 40.800 0.006 0.000 1.118 53 D HN 0.458 nan 8.370 nan 0.000 0.529 54 L N 2.166 123.395 121.223 0.009 0.000 2.549 54 L HA -0.163 4.177 4.340 0.000 0.000 0.230 54 L C 2.265 179.139 176.870 0.006 0.000 1.162 54 L CA 0.599 55.444 54.840 0.009 0.000 0.834 54 L CB -0.311 41.753 42.059 0.009 0.000 0.947 54 L HN 0.359 nan 8.230 nan 0.000 0.452 55 A N -0.251 122.572 122.820 0.005 0.000 1.930 55 A HA -0.198 4.122 4.320 0.000 0.000 0.217 55 A C 0.987 178.573 177.584 0.003 0.000 1.175 55 A CA 0.595 52.634 52.037 0.003 0.000 0.627 55 A CB -0.445 18.556 19.000 0.003 0.000 0.815 55 A HN 0.404 nan 8.150 nan 0.000 0.443 56 D N 0.832 121.234 120.400 0.003 0.000 2.586 56 D HA -0.035 4.605 4.640 0.000 0.000 0.234 56 D C 1.002 177.304 176.300 0.003 0.000 1.132 56 D CA 0.721 54.723 54.000 0.003 0.000 0.860 56 D CB 0.486 41.288 40.800 0.003 0.000 1.159 56 D HN 0.460 nan 8.370 nan 0.000 0.490 57 D N 1.728 122.130 120.400 0.002 0.000 2.311 57 D HA -0.188 4.452 4.640 0.000 0.000 0.212 57 D C 1.234 177.536 176.300 0.004 0.000 0.972 57 D CA 0.683 54.684 54.000 0.002 0.000 0.887 57 D CB 0.081 40.882 40.800 0.001 0.000 0.915 57 D HN 0.252 nan 8.370 nan 0.000 0.497 58 S N -0.133 115.569 115.700 0.002 0.000 2.384 58 S HA 0.084 4.554 4.470 0.000 0.000 0.217 58 S C 2.127 176.729 174.600 0.003 0.000 1.041 58 S CA -0.174 58.027 58.200 0.001 0.000 0.948 58 S CB -0.299 62.900 63.200 -0.002 0.000 0.872 58 S HN 0.202 nan 8.310 nan 0.000 0.512 59 L N 1.756 122.981 121.223 0.003 0.000 2.261 59 L HA -0.078 4.262 4.340 0.000 0.000 0.216 59 L C 2.622 179.497 176.870 0.010 0.000 1.114 59 L CA 1.107 55.950 54.840 0.005 0.000 0.777 59 L CB -0.511 41.552 42.059 0.006 0.000 0.910 59 L HN 0.482 nan 8.230 nan 0.000 0.440 60 M N -0.342 119.264 119.600 0.010 0.000 2.144 60 M HA -0.238 4.242 4.480 0.000 0.000 0.260 60 M C 2.013 178.327 176.300 0.024 0.000 1.067 60 M CA 1.772 57.080 55.300 0.013 0.000 1.095 60 M CB 0.035 32.641 32.600 0.009 0.000 1.365 60 M HN 0.181 nan 8.290 nan 0.000 0.406 61 E N -0.653 119.565 120.200 0.029 0.000 2.250 61 E HA -0.051 4.299 4.350 0.000 0.000 0.192 61 E C 1.874 178.506 176.600 0.053 0.000 0.986 61 E CA 1.219 57.653 56.400 0.057 0.000 0.849 61 E CB -0.431 29.303 29.700 0.056 0.000 0.797 61 E HN 0.514 nan 8.360 nan 0.000 0.482 62 T N 1.868 116.432 114.554 0.016 0.000 2.624 62 T HA -0.192 4.158 4.350 0.000 0.000 0.266 62 T C -0.922 173.772 174.700 -0.010 0.000 1.050 62 T CA 2.192 64.286 62.100 -0.010 0.000 1.163 62 T CB -1.296 67.566 68.868 -0.010 0.000 0.861 62 T HN 0.143 nan 8.240 nan 0.000 0.443 63 P HA -0.149 nan 4.420 nan 0.000 0.216 63 P C 1.267 178.598 177.300 0.053 0.000 1.153 63 P CA 1.430 64.550 63.100 0.033 0.000 0.858 63 P CB -0.114 31.616 31.700 0.050 0.000 0.789 64 H N -0.448 118.606 119.070 -0.027 0.000 2.457 64 H HA 0.027 4.583 4.556 0.000 0.000 0.294 64 H C 1.915 177.214 175.328 -0.047 0.000 1.064 64 H CA 1.459 57.491 56.048 -0.026 0.000 1.330 64 H CB -0.236 29.515 29.762 -0.019 0.000 1.395 64 H HN -0.047 nan 8.280 nan 0.000 0.541 65 R N -0.456 119.934 120.500 -0.184 0.000 2.075 65 R HA 0.023 4.363 4.340 0.000 0.000 0.226 65 R C 2.413 178.559 176.300 -0.256 0.000 1.114 65 R CA 1.445 57.390 56.100 -0.258 0.000 0.972 65 R CB -0.052 30.151 30.300 -0.162 0.000 0.869 65 R HN 0.351 nan 8.270 nan 0.000 0.437 66 I N 0.643 121.066 120.570 -0.245 0.000 2.315 66 I HA -0.227 3.943 4.170 0.000 0.000 0.248 66 I C 2.597 178.415 176.117 -0.498 0.000 1.117 66 I CA 1.070 62.116 61.300 -0.424 0.000 1.404 66 I CB -0.414 37.353 38.000 -0.389 0.000 1.071 66 I HN 0.176 nan 8.210 nan 0.000 0.419 67 A N 0.860 123.544 122.820 -0.226 0.000 1.883 67 A HA -0.262 4.058 4.320 0.000 0.000 0.217 67 A C 2.443 179.999 177.584 -0.047 0.000 1.186 67 A CA 1.799 53.804 52.037 -0.054 0.000 0.624 67 A CB -0.551 18.484 19.000 0.058 0.000 0.822 67 A HN 0.273 nan 8.150 nan 0.000 0.444 68 K N -0.740 119.578 120.400 -0.137 0.000 2.026 68 K HA -0.164 4.156 4.320 0.000 0.000 0.208 68 K C 2.154 178.693 176.600 -0.102 0.000 1.048 68 K CA 1.840 58.048 56.287 -0.131 0.000 0.929 68 K CB -0.347 31.994 32.500 -0.266 0.000 0.713 68 K HN 0.569 nan 8.250 nan 0.000 0.439 69 M N -0.026 119.468 119.600 -0.176 0.000 2.108 69 M HA -0.238 4.242 4.480 0.000 0.000 0.261 69 M C 1.780 178.037 176.300 -0.073 0.000 1.066 69 M CA 1.676 56.871 55.300 -0.176 0.000 1.107 69 M CB -0.174 32.266 32.600 -0.267 0.000 1.356 69 M HN 0.088 nan 8.290 nan 0.000 0.406 70 Y N -0.073 120.189 120.300 -0.063 0.000 2.092 70 Y HA -0.168 4.382 4.550 -0.000 0.000 0.282 70 Y C 2.527 178.518 175.900 0.151 0.000 1.126 70 Y CA 1.425 59.562 58.100 0.061 0.000 1.111 70 Y CB -1.495 37.115 38.460 0.249 0.000 0.987 70 Y HN 0.055 nan 8.280 nan 0.000 0.489 71 V N 0.190 120.278 119.914 0.289 0.000 2.270 71 V HA -0.226 3.894 4.120 0.000 0.000 0.245 71 V C 1.442 177.604 176.094 0.114 0.000 1.043 71 V CA 2.215 64.629 62.300 0.190 0.000 1.014 71 V CB -0.519 31.391 31.823 0.145 0.000 0.645 71 V HN 0.310 nan 8.190 nan 0.000 0.447 72 D N -1.001 119.436 120.400 0.061 0.000 2.339 72 D HA 0.101 4.741 4.640 0.000 0.000 0.217 72 D C 1.224 177.518 176.300 -0.011 0.000 1.050 72 D CA 0.306 54.320 54.000 0.022 0.000 0.856 72 D CB 0.576 41.379 40.800 0.005 0.000 0.922 72 D HN 0.689 nan 8.370 nan 0.000 0.518 73 E N 0.085 120.265 120.200 -0.033 0.000 3.679 73 E HA 0.119 4.469 4.350 0.000 0.000 0.210 73 E C 1.968 178.489 176.600 -0.132 0.000 1.188 73 E CA -0.452 55.900 56.400 -0.081 0.000 0.805 73 E CB -0.083 29.551 29.700 -0.110 0.000 3.183 73 E HN -0.002 nan 8.360 nan 0.000 0.562 74 I N -0.253 120.166 120.570 -0.251 0.000 2.462 74 I HA -0.226 3.944 4.170 0.000 0.000 0.259 74 I C 0.979 176.841 176.117 -0.426 0.000 1.156 74 I CA 1.747 62.803 61.300 -0.408 0.000 1.417 74 I CB -0.241 37.383 38.000 -0.626 0.000 1.088 74 I HN 0.048 nan 8.210 nan 0.000 0.442 75 F N 1.407 121.306 119.950 -0.086 0.000 2.661 75 F HA 0.231 4.758 4.527 -0.000 0.000 0.306 75 F C 2.437 178.170 175.800 -0.113 0.000 1.094 75 F CA -0.047 57.879 58.000 -0.123 0.000 1.254 75 F CB -0.527 38.397 39.000 -0.126 0.000 1.040 75 F HN 0.154 nan 8.300 nan 0.000 0.562 76 S N -0.483 115.242 115.700 0.042 0.000 2.484 76 S HA -0.169 4.301 4.470 0.000 0.000 0.250 76 S C 2.204 176.778 174.600 -0.043 0.000 0.995 76 S CA 1.311 59.520 58.200 0.014 0.000 0.967 76 S CB -0.948 62.252 63.200 0.001 0.000 0.752 76 S HN 0.382 nan 8.310 nan 0.000 0.517 77 G N 0.778 109.471 108.800 -0.178 0.000 2.813 77 G HA2 0.223 4.183 3.960 0.000 0.000 0.209 77 G HA3 0.223 4.183 3.960 0.000 0.000 0.209 77 G C 1.189 175.751 174.900 -0.562 0.000 1.150 77 G CA 0.121 44.877 45.100 -0.575 0.000 0.785 77 G HN 0.544 nan 8.290 nan 0.000 0.535 78 L N -0.031 121.068 121.223 -0.208 0.000 2.313 78 L HA 0.113 4.453 4.340 0.000 0.000 0.214 78 L C 0.599 177.475 176.870 0.009 0.000 1.119 78 L CA 0.266 55.048 54.840 -0.095 0.000 0.809 78 L CB 0.114 42.145 42.059 -0.046 0.000 0.933 78 L HN 0.072 nan 8.230 nan 0.000 0.449 79 D N -1.077 119.342 120.400 0.031 0.000 2.443 79 D HA 0.033 4.673 4.640 0.000 0.000 0.221 79 D C 0.547 176.951 176.300 0.172 0.000 1.097 79 D CA -0.494 53.568 54.000 0.104 0.000 0.865 79 D CB 0.612 41.460 40.800 0.081 0.000 1.034 79 D HN -0.012 nan 8.370 nan 0.000 0.511 80 Y N 2.307 122.670 120.300 0.105 0.000 2.736 80 Y HA -0.088 4.462 4.550 -0.000 0.000 0.298 80 Y C 2.157 178.093 175.900 0.059 0.000 1.156 80 Y CA 0.887 59.061 58.100 0.125 0.000 1.384 80 Y CB -0.206 38.224 38.460 -0.049 0.000 0.976 80 Y HN 0.595 nan 8.280 nan 0.000 0.556 81 A N -0.404 122.512 122.820 0.161 0.000 2.119 81 A HA -0.087 4.233 4.320 0.000 0.000 0.216 81 A C 1.777 179.407 177.584 0.076 0.000 1.152 81 A CA 1.073 53.168 52.037 0.097 0.000 0.708 81 A CB -0.182 18.862 19.000 0.073 0.000 0.805 81 A HN 0.395 nan 8.150 nan 0.000 0.460 82 N N -1.193 117.568 118.700 0.101 0.000 2.236 82 N HA 0.090 4.830 4.740 0.000 0.000 0.196 82 N C -0.228 175.232 175.510 -0.085 0.000 1.114 82 N CA -0.254 52.835 53.050 0.064 0.000 0.859 82 N CB 0.060 38.626 38.487 0.131 0.000 0.982 82 N HN 0.438 nan 8.380 nan 0.000 0.493 83 F N 5.252 124.906 119.950 -0.493 0.000 2.612 83 F HA 0.030 4.557 4.527 -0.000 0.000 0.389 83 F C -1.441 174.053 175.800 -0.511 0.000 1.055 83 F CA -1.584 55.797 58.000 -1.032 0.000 1.232 83 F CB 0.305 38.842 39.000 -0.771 0.000 1.044 83 F HN 0.033 nan 8.300 nan 0.000 0.560 84 P HA -0.030 nan 4.420 nan 0.000 0.268 84 P C -1.361 175.735 177.300 -0.340 0.000 1.208 84 P CA -0.136 62.666 63.100 -0.497 0.000 0.777 84 P CB 0.497 31.885 31.700 -0.520 0.000 0.875 85 K N 2.342 122.641 120.400 -0.168 0.000 2.349 85 K HA 0.320 4.640 4.320 0.000 0.000 0.288 85 K C 0.283 176.832 176.600 -0.084 0.000 1.058 85 K CA -0.259 55.983 56.287 -0.073 0.000 0.953 85 K CB 0.122 32.596 32.500 -0.044 0.000 0.997 85 K HN 0.414 nan 8.250 nan 0.000 0.477 86 I N 2.143 122.693 120.570 -0.033 0.000 2.428 86 I HA 0.176 4.346 4.170 0.000 0.000 0.296 86 I C 0.409 176.524 176.117 -0.003 0.000 0.985 86 I CA -0.358 60.926 61.300 -0.027 0.000 1.260 86 I CB 1.739 39.755 38.000 0.027 0.000 1.389 86 I HN 0.615 nan 8.210 nan 0.000 0.484 87 T N 5.889 120.437 114.554 -0.010 0.000 3.071 87 T HA 0.677 5.027 4.350 0.000 0.000 0.311 87 T C -0.984 173.720 174.700 0.007 0.000 1.042 87 T CA -0.704 61.397 62.100 0.002 0.000 1.028 87 T CB 0.759 69.626 68.868 -0.003 0.000 1.068 87 T HN 0.415 nan 8.240 nan 0.000 0.451 88 L N 3.327 124.560 121.223 0.017 0.000 2.286 88 L HA 0.800 5.140 4.340 0.000 0.000 0.265 88 L C -0.584 176.304 176.870 0.030 0.000 1.012 88 L CA -1.536 53.320 54.840 0.027 0.000 0.818 88 L CB 2.054 44.133 42.059 0.033 0.000 1.337 88 L HN 0.600 nan 8.230 nan 0.000 0.438 89 I N 0.353 120.947 120.570 0.039 0.000 2.529 89 I HA 0.161 4.331 4.170 0.000 0.000 0.284 89 I C -0.226 175.915 176.117 0.040 0.000 1.088 89 I CA -0.437 60.884 61.300 0.035 0.000 1.062 89 I CB 2.077 40.096 38.000 0.033 0.000 1.218 89 I HN 0.702 nan 8.210 nan 0.000 0.442 90 E N 4.111 124.331 120.200 0.034 0.000 3.326 90 E HA -0.237 4.113 4.350 0.000 0.000 0.285 90 E C 0.285 176.906 176.600 0.035 0.000 0.864 90 E CA 0.365 56.784 56.400 0.033 0.000 0.984 90 E CB 0.388 30.103 29.700 0.025 0.000 0.952 90 E HN 0.418 nan 8.360 nan 0.000 0.525 91 N N 4.050 122.773 118.700 0.038 0.000 3.103 91 N HA -0.035 4.705 4.740 0.000 0.000 0.305 91 N C 0.067 175.591 175.510 0.023 0.000 1.232 91 N CA 0.367 53.438 53.050 0.035 0.000 1.190 91 N CB 0.152 38.661 38.487 0.038 0.000 1.461 91 N HN 0.350 nan 8.380 nan 0.000 0.538 92 K N 0.541 120.953 120.400 0.021 0.000 2.365 92 K HA -0.007 4.313 4.320 0.000 0.000 0.199 92 K C 0.989 177.596 176.600 0.011 0.000 1.045 92 K CA 0.886 57.181 56.287 0.015 0.000 0.962 92 K CB 0.199 32.708 32.500 0.014 0.000 0.759 92 K HN 0.346 nan 8.250 nan 0.000 0.469 93 M N 0.469 120.076 119.600 0.012 0.000 2.541 93 M HA 0.052 4.532 4.480 0.000 0.000 0.252 93 M C -0.447 175.855 176.300 0.003 0.000 1.125 93 M CA 0.481 55.785 55.300 0.008 0.000 1.091 93 M CB -0.030 32.575 32.600 0.009 0.000 1.420 93 M HN -0.191 nan 8.290 nan 0.000 0.486 94 K N 0.122 120.524 120.400 0.004 0.000 3.653 94 K HA -0.101 4.219 4.320 0.000 0.000 0.275 94 K C -1.098 175.496 176.600 -0.010 0.000 0.962 94 K CA 0.111 56.397 56.287 -0.002 0.000 0.773 94 K CB -2.306 30.193 32.500 -0.003 0.000 1.463 94 K HN 0.140 nan 8.250 nan 0.000 0.450 95 V N 2.588 122.493 119.914 -0.015 0.000 2.370 95 V HA 0.015 4.135 4.120 0.000 0.000 0.257 95 V C 1.202 177.265 176.094 -0.051 0.000 1.064 95 V CA 0.299 62.580 62.300 -0.032 0.000 0.975 95 V CB 0.606 32.406 31.823 -0.038 0.000 1.067 95 V HN 0.557 nan 8.190 nan 0.000 0.485 96 D N 2.451 122.825 120.400 -0.045 0.000 2.342 96 D HA 0.072 4.712 4.640 0.000 0.000 0.221 96 D C 0.340 176.601 176.300 -0.066 0.000 1.101 96 D CA -0.158 53.810 54.000 -0.054 0.000 0.837 96 D CB 0.647 41.424 40.800 -0.039 0.000 0.938 96 D HN 0.411 nan 8.370 nan 0.000 0.508 97 E N 0.803 120.963 120.200 -0.067 0.000 2.244 97 E HA 0.321 4.671 4.350 0.000 0.000 0.266 97 E C 0.463 177.014 176.600 -0.082 0.000 0.914 97 E CA -0.852 55.514 56.400 -0.056 0.000 0.794 97 E CB 2.096 31.780 29.700 -0.027 0.000 1.210 97 E HN 0.260 nan 8.360 nan 0.000 0.414 98 M N -0.342 119.238 119.600 -0.033 0.000 2.238 98 M HA 0.322 4.802 4.480 0.000 0.000 0.347 98 M C -0.376 175.911 176.300 -0.021 0.000 1.173 98 M CA -0.424 54.872 55.300 -0.007 0.000 1.147 98 M CB 0.283 33.014 32.600 0.218 0.000 1.547 98 M HN -0.066 nan 8.290 nan 0.000 0.455 99 V N 3.014 122.861 119.914 -0.112 0.000 2.427 99 V HA 0.493 4.613 4.120 0.000 0.000 0.286 99 V C -0.001 176.174 176.094 0.136 0.000 1.034 99 V CA -0.419 61.874 62.300 -0.011 0.000 0.893 99 V CB 1.567 33.364 31.823 -0.044 0.000 0.982 99 V HN 1.032 nan 8.190 nan 0.000 0.452 100 T N 3.823 118.462 114.554 0.142 0.000 2.848 100 T HA 0.596 4.946 4.350 0.000 0.000 0.285 100 T C -0.613 174.169 174.700 0.137 0.000 0.995 100 T CA -0.498 61.703 62.100 0.168 0.000 0.970 100 T CB 1.857 70.824 68.868 0.165 0.000 0.976 100 T HN 0.306 nan 8.240 nan 0.000 0.441 101 V N 4.685 124.682 119.914 0.139 0.000 2.350 101 V HA 0.487 4.607 4.120 0.000 0.000 0.285 101 V C 0.240 176.389 176.094 0.092 0.000 1.014 101 V CA -0.905 61.456 62.300 0.102 0.000 0.831 101 V CB 1.022 32.901 31.823 0.094 0.000 1.000 101 V HN 0.829 nan 8.190 nan 0.000 0.433 102 R N 2.600 123.146 120.500 0.076 0.000 2.758 102 R HA 0.594 4.934 4.340 0.000 0.000 0.265 102 R C -0.527 175.805 176.300 0.053 0.000 1.016 102 R CA -0.711 55.432 56.100 0.072 0.000 1.040 102 R CB 0.981 31.338 30.300 0.096 0.000 1.152 102 R HN 0.546 nan 8.270 nan 0.000 0.503 103 D N 0.489 120.915 120.400 0.043 0.000 2.751 103 D HA -0.160 4.480 4.640 0.000 0.000 0.233 103 D C -0.243 176.067 176.300 0.016 0.000 1.149 103 D CA 0.979 54.992 54.000 0.023 0.000 0.682 103 D CB -0.904 39.911 40.800 0.024 0.000 1.068 103 D HN 0.512 nan 8.370 nan 0.000 0.429 104 I N 0.809 121.393 120.570 0.023 0.000 2.648 104 I HA -0.062 4.108 4.170 0.000 0.000 0.284 104 I C 1.333 177.456 176.117 0.010 0.000 1.153 104 I CA 0.572 61.883 61.300 0.019 0.000 1.426 104 I CB 0.577 38.594 38.000 0.029 0.000 1.381 104 I HN -0.192 nan 8.210 nan 0.000 0.571 105 T N 7.833 122.389 114.554 0.003 0.000 2.834 105 T HA 0.341 4.691 4.350 0.000 0.000 0.298 105 T C -0.292 174.407 174.700 -0.002 0.000 0.966 105 T CA -0.097 62.000 62.100 -0.005 0.000 1.141 105 T CB 0.332 69.194 68.868 -0.011 0.000 0.905 105 T HN 0.336 nan 8.240 nan 0.000 0.535 106 L N 4.686 125.907 121.223 -0.004 0.000 2.404 106 L HA 0.597 4.937 4.340 0.000 0.000 0.272 106 L C -0.242 176.618 176.870 -0.016 0.000 0.980 106 L CA -0.503 54.336 54.840 -0.003 0.000 0.836 106 L CB 1.553 43.617 42.059 0.008 0.000 1.238 106 L HN 0.721 nan 8.230 nan 0.000 0.408 107 T N 0.789 115.328 114.554 -0.026 0.000 2.807 107 T HA 0.742 5.092 4.350 0.000 0.000 0.279 107 T C -0.413 174.257 174.700 -0.050 0.000 0.993 107 T CA -0.588 61.487 62.100 -0.043 0.000 0.970 107 T CB 1.836 70.669 68.868 -0.057 0.000 0.950 107 T HN 0.538 nan 8.240 nan 0.000 0.441 108 S N 1.201 116.868 115.700 -0.055 0.000 2.776 108 S HA 0.833 5.303 4.470 0.000 0.000 0.292 108 S C -1.358 173.211 174.600 -0.051 0.000 1.187 108 S CA -0.658 57.512 58.200 -0.050 0.000 0.834 108 S CB 1.702 64.885 63.200 -0.028 0.000 1.199 108 S HN 0.944 nan 8.310 nan 0.000 0.514 109 T N 1.431 115.977 114.554 -0.014 0.000 2.916 109 T HA 0.425 4.775 4.350 0.000 0.000 0.298 109 T C -0.421 174.346 174.700 0.111 0.000 1.031 109 T CA -0.547 61.568 62.100 0.024 0.000 0.993 109 T CB 0.497 69.343 68.868 -0.037 0.000 1.045 109 T HN 0.978 nan 8.240 nan 0.000 0.454 110 C N 2.905 122.317 119.300 0.187 0.000 2.482 110 C HA 0.403 4.863 4.460 0.000 0.000 0.378 110 C C 1.839 177.046 174.990 0.363 0.000 1.284 110 C CA -0.646 58.551 59.018 0.298 0.000 1.826 110 C CB -0.771 27.200 27.740 0.385 0.000 2.473 110 C HN 1.084 nan 8.230 nan 0.000 0.562 111 E N 1.513 121.893 120.200 0.301 0.000 2.267 111 E HA -0.288 4.062 4.350 0.000 0.000 0.197 111 E C 0.890 177.564 176.600 0.123 0.000 0.998 111 E CA 1.878 58.420 56.400 0.237 0.000 0.830 111 E CB -0.422 29.294 29.700 0.028 0.000 0.751 111 E HN 0.953 nan 8.360 nan 0.000 0.491 112 H N -0.324 118.813 119.070 0.112 0.000 2.428 112 H HA 0.056 4.612 4.556 0.000 0.000 0.296 112 H C 1.296 176.468 175.328 -0.260 0.000 1.062 112 H CA 1.621 57.610 56.048 -0.098 0.000 1.350 112 H CB 0.152 29.839 29.762 -0.124 0.000 1.403 112 H HN 0.321 nan 8.280 nan 0.000 0.533 113 H N -2.259 116.997 119.070 0.309 0.000 3.440 113 H HA 0.101 4.657 4.556 0.000 0.000 0.259 113 H C -0.196 175.352 175.328 0.367 0.000 1.120 113 H CA 0.033 56.226 56.048 0.243 0.000 1.191 113 H CB 0.834 30.721 29.762 0.209 0.000 1.537 113 H HN 0.104 nan 8.280 nan 0.000 0.547 114 F N 1.043 121.129 119.950 0.226 0.000 3.040 114 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 114 F C -0.380 175.540 175.800 0.201 0.000 0.948 114 F CA -0.027 58.101 58.000 0.212 0.000 1.022 114 F CB -2.021 37.089 39.000 0.184 0.000 1.023 114 F HN -0.193 nan 8.300 nan 0.000 0.742 115 V N -0.844 119.263 119.914 0.322 0.000 2.960 115 V HA 0.518 4.638 4.120 0.000 0.000 0.315 115 V C 0.762 176.937 176.094 0.135 0.000 1.087 115 V CA -1.032 61.395 62.300 0.212 0.000 0.982 115 V CB 2.135 34.092 31.823 0.223 0.000 1.039 115 V HN 0.185 nan 8.190 nan 0.000 0.437 116 T N 3.716 118.317 114.554 0.079 0.000 2.939 116 T HA 0.311 4.661 4.350 0.000 0.000 0.319 116 T C -0.180 174.575 174.700 0.093 0.000 1.082 116 T CA 0.734 62.851 62.100 0.028 0.000 1.133 116 T CB -0.102 68.709 68.868 -0.095 0.000 1.019 116 T HN 0.410 nan 8.240 nan 0.000 0.548 117 I N 2.524 123.102 120.570 0.013 0.000 2.476 117 I HA 0.230 4.400 4.170 0.000 0.000 0.281 117 I C -0.653 175.454 176.117 -0.017 0.000 1.040 117 I CA -0.807 60.452 61.300 -0.068 0.000 1.094 117 I CB 1.803 39.669 38.000 -0.224 0.000 1.219 117 I HN 0.521 nan 8.210 nan 0.000 0.450 118 D N 5.026 125.467 120.400 0.070 0.000 2.274 118 D HA 0.694 5.334 4.640 0.000 0.000 0.239 118 D C -0.103 176.210 176.300 0.021 0.000 1.104 118 D CA 0.163 54.201 54.000 0.064 0.000 0.840 118 D CB 1.537 42.437 40.800 0.167 0.000 1.100 118 D HN 0.705 nan 8.370 nan 0.000 0.477 119 G N 1.920 110.720 108.800 0.000 0.000 2.649 119 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 119 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 119 G C -1.386 173.512 174.900 -0.004 0.000 1.426 119 G CA -0.778 44.320 45.100 -0.003 0.000 0.794 119 G HN 0.305 nan 8.290 nan 0.000 0.483 120 K N -0.777 119.621 120.400 -0.003 0.000 2.375 120 K HA 0.857 5.177 4.320 0.000 0.000 0.249 120 K C -0.321 176.285 176.600 0.009 0.000 0.942 120 K CA -0.264 56.021 56.287 -0.003 0.000 0.806 120 K CB 2.211 34.702 32.500 -0.016 0.000 1.227 120 K HN 0.913 nan 8.250 nan 0.000 0.430 121 A N 0.672 123.504 122.820 0.019 0.000 2.384 121 A HA 0.823 5.143 4.320 0.000 0.000 0.312 121 A C -1.061 176.549 177.584 0.043 0.000 1.113 121 A CA -0.586 51.471 52.037 0.034 0.000 0.779 121 A CB 1.412 20.439 19.000 0.044 0.000 1.307 121 A HN 0.513 nan 8.150 nan 0.000 0.436 122 T N 1.200 115.793 114.554 0.064 0.000 2.985 122 T HA 0.491 4.841 4.350 0.000 0.000 0.315 122 T C -0.864 173.941 174.700 0.174 0.000 1.001 122 T CA -0.197 61.957 62.100 0.089 0.000 1.016 122 T CB 0.759 69.640 68.868 0.022 0.000 0.993 122 T HN 0.496 nan 8.240 nan 0.000 0.454 123 V N 2.469 122.470 119.914 0.145 0.000 2.630 123 V HA 0.975 5.095 4.120 0.000 0.000 0.305 123 V C 0.063 176.253 176.094 0.161 0.000 1.046 123 V CA -0.630 61.743 62.300 0.121 0.000 0.934 123 V CB 1.592 33.457 31.823 0.071 0.000 1.003 123 V HN 1.051 nan 8.190 nan 0.000 0.451 124 A N 3.703 126.563 122.820 0.067 0.000 2.604 124 A HA 0.944 5.264 4.320 0.000 0.000 0.295 124 A C -1.556 176.099 177.584 0.118 0.000 1.067 124 A CA -0.540 51.568 52.037 0.118 0.000 0.683 124 A CB 1.924 20.988 19.000 0.106 0.000 1.281 124 A HN 1.479 nan 8.150 nan 0.000 0.407 125 Y N -1.164 119.208 120.300 0.119 0.000 2.725 125 Y HA 0.814 5.364 4.550 0.000 0.000 0.333 125 Y C -1.674 174.387 175.900 0.269 0.000 1.242 125 Y CA -1.976 56.281 58.100 0.262 0.000 1.059 125 Y CB 0.812 39.352 38.460 0.133 0.000 1.306 125 Y HN 0.536 nan 8.280 nan 0.000 0.454 126 I N 2.764 123.317 120.570 -0.027 0.000 2.420 126 I HA 0.404 4.574 4.170 0.000 0.000 0.282 126 I C -2.665 173.348 176.117 -0.172 0.000 1.019 126 I CA -2.127 59.042 61.300 -0.218 0.000 1.130 126 I CB 1.755 39.668 38.000 -0.145 0.000 1.262 126 I HN 0.347 nan 8.210 nan 0.000 0.454 127 P HA -0.014 nan 4.420 nan 0.000 0.261 127 P C 0.013 177.328 177.300 0.025 0.000 1.173 127 P CA 0.307 63.392 63.100 -0.025 0.000 0.760 127 P CB 1.113 32.778 31.700 -0.059 0.000 0.783 128 K N 2.598 123.048 120.400 0.083 0.000 2.467 128 K HA 0.053 4.373 4.320 0.000 0.000 0.231 128 K C 0.712 177.339 176.600 0.046 0.000 1.065 128 K CA 0.243 56.560 56.287 0.049 0.000 1.004 128 K CB 0.092 32.626 32.500 0.057 0.000 1.309 128 K HN 0.234 nan 8.250 nan 0.000 0.462 129 D N 0.273 120.707 120.400 0.056 0.000 2.388 129 D HA 0.057 4.697 4.640 0.000 0.000 0.208 129 D C -0.178 176.156 176.300 0.058 0.000 1.035 129 D CA 0.327 54.355 54.000 0.046 0.000 0.875 129 D CB 0.917 41.740 40.800 0.038 0.000 0.984 129 D HN 0.221 nan 8.370 nan 0.000 0.508 130 S N -0.112 115.638 115.700 0.084 0.000 2.548 130 S HA 0.614 5.084 4.470 0.000 0.000 0.286 130 S C -0.510 174.183 174.600 0.155 0.000 1.098 130 S CA -0.839 57.417 58.200 0.094 0.000 0.930 130 S CB 2.735 65.979 63.200 0.073 0.000 1.070 130 S HN -0.182 nan 8.310 nan 0.000 0.480 131 V N 3.092 123.090 119.914 0.140 0.000 2.398 131 V HA 0.423 4.543 4.120 0.000 0.000 0.286 131 V C -0.071 176.105 176.094 0.137 0.000 1.026 131 V CA -0.740 61.682 62.300 0.203 0.000 0.868 131 V CB 1.093 33.002 31.823 0.143 0.000 0.982 131 V HN 0.862 nan 8.190 nan 0.000 0.443 132 I N 3.268 123.907 120.570 0.115 0.000 2.472 132 I HA 0.328 4.498 4.170 0.000 0.000 0.290 132 I C 1.268 177.404 176.117 0.032 0.000 1.016 132 I CA -0.088 61.214 61.300 0.004 0.000 1.348 132 I CB 1.158 39.077 38.000 -0.135 0.000 1.417 132 I HN 0.753 nan 8.210 nan 0.000 0.521 133 G N 5.701 114.507 108.800 0.010 0.000 2.335 133 G HA2 0.197 4.157 3.960 0.000 0.000 0.268 133 G HA3 0.197 4.157 3.960 0.000 0.000 0.268 133 G C 1.038 175.942 174.900 0.007 0.000 1.228 133 G CA -0.381 44.727 45.100 0.014 0.000 0.968 133 G HN 0.723 nan 8.290 nan 0.000 0.459 134 L N 2.544 123.786 121.223 0.031 0.000 2.064 134 L HA -0.371 3.969 4.340 0.000 0.000 0.234 134 L C 3.237 180.111 176.870 0.008 0.000 1.103 134 L CA 2.406 57.267 54.840 0.033 0.000 0.824 134 L CB -0.721 41.363 42.059 0.041 0.000 0.919 134 L HN 0.719 nan 8.230 nan 0.000 0.447 135 S N -1.145 114.553 115.700 -0.003 0.000 2.465 135 S HA -0.165 4.305 4.470 0.000 0.000 0.241 135 S C 1.786 176.362 174.600 -0.040 0.000 1.000 135 S CA 0.926 59.116 58.200 -0.017 0.000 0.964 135 S CB -0.294 62.894 63.200 -0.019 0.000 0.763 135 S HN 0.339 nan 8.310 nan 0.000 0.512 136 K N 1.586 121.956 120.400 -0.051 0.000 2.057 136 K HA 0.132 4.452 4.320 0.000 0.000 0.206 136 K C 2.045 178.594 176.600 -0.084 0.000 1.050 136 K CA 1.115 57.349 56.287 -0.088 0.000 0.935 136 K CB -0.737 31.710 32.500 -0.088 0.000 0.715 136 K HN 0.485 nan 8.250 nan 0.000 0.439 137 I N 1.979 122.515 120.570 -0.057 0.000 2.163 137 I HA -0.325 3.845 4.170 0.000 0.000 0.243 137 I C 2.004 178.115 176.117 -0.011 0.000 1.085 137 I CA 1.244 62.522 61.300 -0.036 0.000 1.347 137 I CB -0.444 37.543 38.000 -0.021 0.000 1.044 137 I HN 0.259 nan 8.210 nan 0.000 0.408 138 N N 0.743 119.437 118.700 -0.011 0.000 2.149 138 N HA -0.172 4.568 4.740 0.000 0.000 0.188 138 N C 1.931 177.432 175.510 -0.015 0.000 1.019 138 N CA 1.135 54.183 53.050 -0.004 0.000 0.857 138 N CB -0.181 38.302 38.487 -0.006 0.000 0.997 138 N HN 0.447 nan 8.380 nan 0.000 0.426 139 R N 0.888 121.357 120.500 -0.051 0.000 2.075 139 R HA 0.051 4.391 4.340 0.000 0.000 0.232 139 R C 2.331 178.581 176.300 -0.083 0.000 1.126 139 R CA 0.722 56.770 56.100 -0.086 0.000 0.963 139 R CB -0.324 29.886 30.300 -0.150 0.000 0.858 139 R HN 0.263 nan 8.270 nan 0.000 0.435 140 I N 0.503 121.024 120.570 -0.083 0.000 2.315 140 I HA -0.228 3.942 4.170 0.000 0.000 0.248 140 I C 2.365 178.619 176.117 0.228 0.000 1.117 140 I CA 0.981 62.291 61.300 0.017 0.000 1.404 140 I CB -0.261 37.775 38.000 0.059 0.000 1.071 140 I HN -0.044 nan 8.210 nan 0.000 0.419 141 V N 0.371 120.371 119.914 0.143 0.000 2.295 141 V HA -0.259 3.861 4.120 0.000 0.000 0.246 141 V C 2.419 178.591 176.094 0.130 0.000 1.049 141 V CA 1.700 64.092 62.300 0.153 0.000 1.024 141 V CB -0.514 31.359 31.823 0.082 0.000 0.648 141 V HN 0.448 nan 8.190 nan 0.000 0.447 142 Q N -1.416 118.426 119.800 0.071 0.000 2.436 142 Q HA -0.092 4.248 4.340 0.000 0.000 0.209 142 Q C 1.918 177.930 176.000 0.020 0.000 0.965 142 Q CA 1.007 56.829 55.803 0.032 0.000 0.910 142 Q CB -0.230 28.511 28.738 0.005 0.000 0.980 142 Q HN 0.709 nan 8.270 nan 0.000 0.491 143 F N -0.009 119.862 119.950 -0.131 0.000 2.128 143 F HA -0.137 4.390 4.527 -0.000 0.000 0.295 143 F C 1.449 177.065 175.800 -0.307 0.000 1.100 143 F CA 1.106 58.933 58.000 -0.288 0.000 1.260 143 F CB -0.318 38.387 39.000 -0.492 0.000 1.009 143 F HN -0.076 nan 8.300 nan 0.000 0.476 144 F N 0.290 120.112 119.950 -0.214 0.000 2.558 144 F HA 0.187 4.714 4.527 0.000 0.000 0.298 144 F C 2.392 178.093 175.800 -0.165 0.000 1.119 144 F CA 0.722 58.560 58.000 -0.271 0.000 1.451 144 F CB -1.079 37.891 39.000 -0.051 0.000 1.091 144 F HN 0.082 nan 8.300 nan 0.000 0.563 145 A N -0.985 121.856 122.820 0.036 0.000 2.066 145 A HA -0.057 4.263 4.320 0.000 0.000 0.218 145 A C 1.494 179.055 177.584 -0.038 0.000 1.157 145 A CA 0.665 52.711 52.037 0.015 0.000 0.670 145 A CB -0.304 18.705 19.000 0.015 0.000 0.804 145 A HN 0.134 nan 8.150 nan 0.000 0.453 146 Q N 0.965 120.702 119.800 -0.105 0.000 3.170 146 Q HA 0.291 4.631 4.340 0.000 0.000 0.346 146 Q C -0.622 175.351 176.000 -0.046 0.000 1.333 146 Q CA 0.366 56.106 55.803 -0.105 0.000 0.958 146 Q CB -0.260 28.396 28.738 -0.137 0.000 1.600 146 Q HN 0.600 nan 8.270 nan 0.000 0.482 147 R N -0.146 120.382 120.500 0.047 0.000 2.734 147 R HA 0.440 4.780 4.340 0.000 0.000 0.271 147 R C -2.897 173.499 176.300 0.159 0.000 1.021 147 R CA -2.147 54.026 56.100 0.123 0.000 0.893 147 R CB 1.189 31.480 30.300 -0.014 0.000 1.244 147 R HN -0.045 nan 8.270 nan 0.000 0.464 148 P HA 0.044 nan 4.420 nan 0.000 0.271 148 P C -0.812 176.517 177.300 0.049 0.000 1.233 148 P CA 0.193 63.293 63.100 -0.001 0.000 0.764 148 P CB 0.736 32.299 31.700 -0.228 0.000 0.825 149 Q N 1.568 121.430 119.800 0.103 0.000 2.814 149 Q HA 0.680 5.020 4.340 0.000 0.000 0.283 149 Q C -1.015 175.087 176.000 0.170 0.000 1.071 149 Q CA -0.883 54.986 55.803 0.110 0.000 0.849 149 Q CB 2.248 31.039 28.738 0.089 0.000 1.437 149 Q HN 0.058 nan 8.270 nan 0.000 0.492 150 V N 1.627 121.635 119.914 0.157 0.000 2.614 150 V HA 0.064 4.184 4.120 0.000 0.000 0.281 150 V C 0.966 177.148 176.094 0.147 0.000 1.031 150 V CA -0.374 62.042 62.300 0.192 0.000 0.899 150 V CB 1.438 33.371 31.823 0.184 0.000 1.037 150 V HN 0.775 nan 8.190 nan 0.000 0.456 151 Q N 2.284 122.196 119.800 0.186 0.000 2.124 151 Q HA -0.335 4.005 4.340 0.000 0.000 0.215 151 Q C 1.694 177.747 176.000 0.088 0.000 1.015 151 Q CA 2.978 58.867 55.803 0.145 0.000 0.890 151 Q CB 0.222 29.088 28.738 0.213 0.000 0.966 151 Q HN 0.885 nan 8.270 nan 0.000 0.412 152 E N -0.447 119.798 120.200 0.074 0.000 2.130 152 E HA -0.221 4.129 4.350 0.000 0.000 0.196 152 E C 1.848 178.469 176.600 0.034 0.000 0.998 152 E CA 1.507 57.934 56.400 0.046 0.000 0.806 152 E CB -0.182 29.540 29.700 0.037 0.000 0.738 152 E HN 0.301 nan 8.360 nan 0.000 0.459 153 R N 0.278 120.803 120.500 0.041 0.000 2.066 153 R HA -0.046 4.294 4.340 0.000 0.000 0.224 153 R C 2.258 178.557 176.300 -0.001 0.000 1.122 153 R CA 0.703 56.816 56.100 0.020 0.000 0.974 153 R CB -0.362 29.958 30.300 0.035 0.000 0.871 153 R HN 0.233 nan 8.270 nan 0.000 0.435 154 L N 1.529 122.766 121.223 0.024 0.000 2.064 154 L HA -0.208 4.132 4.340 0.000 0.000 0.216 154 L C 1.847 178.706 176.870 -0.018 0.000 1.077 154 L CA 2.334 57.184 54.840 0.017 0.000 0.766 154 L CB -0.950 41.141 42.059 0.054 0.000 0.890 154 L HN 0.208 nan 8.230 nan 0.000 0.435 155 T N -0.736 113.819 114.554 0.001 0.000 2.788 155 T HA -0.157 4.193 4.350 0.000 0.000 0.268 155 T C 1.824 176.500 174.700 -0.039 0.000 1.044 155 T CA 1.381 63.478 62.100 -0.004 0.000 1.139 155 T CB -0.172 68.707 68.868 0.018 0.000 0.867 155 T HN 0.433 nan 8.240 nan 0.000 0.454 156 Q N 1.312 121.085 119.800 -0.046 0.000 2.020 156 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 156 Q C 2.514 178.440 176.000 -0.123 0.000 0.982 156 Q CA 1.509 57.274 55.803 -0.063 0.000 0.838 156 Q CB -0.489 28.223 28.738 -0.043 0.000 0.899 156 Q HN 0.672 nan 8.270 nan 0.000 0.423 157 Q N 0.454 120.132 119.800 -0.203 0.000 1.985 157 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 157 Q C 2.301 178.027 176.000 -0.456 0.000 0.996 157 Q CA 1.539 57.094 55.803 -0.414 0.000 0.851 157 Q CB -0.439 27.892 28.738 -0.679 0.000 0.921 157 Q HN 0.342 nan 8.270 nan 0.000 0.418 158 I N 0.476 120.805 120.570 -0.401 0.000 2.229 158 I HA -0.333 3.837 4.170 0.000 0.000 0.250 158 I C 2.366 178.437 176.117 -0.076 0.000 1.096 158 I CA 0.927 62.130 61.300 -0.162 0.000 1.358 158 I CB -0.420 37.565 38.000 -0.024 0.000 1.047 158 I HN 0.250 nan 8.210 nan 0.000 0.422 159 L N 1.041 122.215 121.223 -0.082 0.000 1.973 159 L HA -0.168 4.172 4.340 0.000 0.000 0.208 159 L C 2.385 179.236 176.870 -0.032 0.000 1.073 159 L CA 1.813 56.624 54.840 -0.048 0.000 0.746 159 L CB -0.566 41.465 42.059 -0.047 0.000 0.891 159 L HN 0.075 nan 8.230 nan 0.000 0.433 160 I N -0.074 120.467 120.570 -0.049 0.000 2.113 160 I HA -0.406 3.764 4.170 0.000 0.000 0.242 160 I C 2.628 178.755 176.117 0.017 0.000 1.064 160 I CA 1.550 62.837 61.300 -0.023 0.000 1.320 160 I CB -0.914 37.060 38.000 -0.042 0.000 1.028 160 I HN 0.460 nan 8.210 nan 0.000 0.406 161 A N 1.115 123.950 122.820 0.024 0.000 1.873 161 A HA -0.216 4.104 4.320 0.000 0.000 0.218 161 A C 2.333 180.007 177.584 0.151 0.000 1.193 161 A CA 1.718 53.858 52.037 0.171 0.000 0.629 161 A CB -1.021 18.191 19.000 0.352 0.000 0.826 161 A HN 0.407 nan 8.150 nan 0.000 0.447 162 L N -0.929 120.349 121.223 0.091 0.000 2.012 162 L HA -0.295 4.045 4.340 0.000 0.000 0.210 162 L C 2.999 179.884 176.870 0.025 0.000 1.073 162 L CA 1.861 56.722 54.840 0.036 0.000 0.748 162 L CB -0.695 41.356 42.059 -0.013 0.000 0.891 162 L HN 0.532 nan 8.230 nan 0.000 0.431 163 Q N -0.816 119.004 119.800 0.033 0.000 2.061 163 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 163 Q C 2.143 178.170 176.000 0.045 0.000 0.984 163 Q CA 2.190 58.018 55.803 0.042 0.000 0.846 163 Q CB -0.368 28.391 28.738 0.035 0.000 0.902 163 Q HN 0.501 nan 8.270 nan 0.000 0.421 164 T N 1.748 116.333 114.554 0.052 0.000 2.555 164 T HA -0.178 4.172 4.350 0.000 0.000 0.264 164 T C 1.937 176.673 174.700 0.060 0.000 1.083 164 T CA 1.500 63.633 62.100 0.055 0.000 1.179 164 T CB -0.496 68.415 68.868 0.071 0.000 0.863 164 T HN 0.185 nan 8.240 nan 0.000 0.412 165 L N 0.320 121.593 121.223 0.084 0.000 2.081 165 L HA -0.083 4.257 4.340 0.000 0.000 0.212 165 L C 2.511 179.407 176.870 0.044 0.000 1.080 165 L CA 1.178 56.066 54.840 0.079 0.000 0.754 165 L CB -0.624 41.502 42.059 0.112 0.000 0.893 165 L HN 0.220 nan 8.230 nan 0.000 0.433 166 L N -0.535 120.704 121.223 0.026 0.000 2.341 166 L HA 0.066 4.406 4.340 0.000 0.000 0.214 166 L C 1.508 178.414 176.870 0.060 0.000 1.115 166 L CA 0.691 55.546 54.840 0.025 0.000 0.820 166 L CB -0.301 41.753 42.059 -0.010 0.000 0.944 166 L HN 0.527 nan 8.230 nan 0.000 0.452 167 G N 0.231 109.063 108.800 0.053 0.000 2.147 167 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 167 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 167 G C 0.164 175.098 174.900 0.056 0.000 1.005 167 G CA 0.415 45.545 45.100 0.050 0.000 0.713 167 G HN 0.326 nan 8.290 nan 0.000 0.515 168 T N -0.889 113.707 114.554 0.069 0.000 2.843 168 T HA 0.533 4.883 4.350 0.000 0.000 0.302 168 T C 0.453 175.196 174.700 0.073 0.000 1.232 168 T CA -0.572 61.571 62.100 0.072 0.000 1.009 168 T CB 1.400 70.331 68.868 0.104 0.000 1.254 168 T HN 0.017 nan 8.240 nan 0.000 0.504 169 N N 1.006 119.744 118.700 0.062 0.000 2.205 169 N HA 0.049 4.789 4.740 0.000 0.000 0.201 169 N C -0.407 175.164 175.510 0.101 0.000 1.128 169 N CA -0.048 53.040 53.050 0.063 0.000 0.867 169 N CB 0.318 38.826 38.487 0.036 0.000 0.996 169 N HN 0.373 nan 8.380 nan 0.000 0.503 170 N N 1.590 120.360 118.700 0.117 0.000 2.895 170 N HA 0.141 4.881 4.740 0.000 0.000 0.277 170 N C -0.800 174.979 175.510 0.449 0.000 1.185 170 N CA 0.252 53.406 53.050 0.173 0.000 1.106 170 N CB 0.844 39.317 38.487 -0.024 0.000 1.422 170 N HN -0.116 nan 8.380 nan 0.000 0.521 171 V N 0.145 120.302 119.914 0.405 0.000 2.777 171 V HA 0.680 4.800 4.120 0.000 0.000 0.306 171 V C -0.528 175.455 176.094 -0.185 0.000 1.112 171 V CA -1.148 61.248 62.300 0.160 0.000 0.917 171 V CB 1.849 33.729 31.823 0.096 0.000 1.018 171 V HN 0.447 nan 8.190 nan 0.000 0.426 172 A N 3.825 126.236 122.820 -0.681 0.000 2.365 172 A HA 0.987 5.307 4.320 0.000 0.000 0.318 172 A C -1.118 176.198 177.584 -0.447 0.000 1.091 172 A CA -0.688 50.828 52.037 -0.868 0.000 0.763 172 A CB 1.986 19.687 19.000 -2.165 0.000 1.248 172 A HN 0.841 nan 8.150 nan 0.000 0.442 173 V N 1.101 120.905 119.914 -0.183 0.000 2.638 173 V HA 0.728 4.848 4.120 0.000 0.000 0.306 173 V C -0.180 175.983 176.094 0.114 0.000 1.052 173 V CA -0.403 61.904 62.300 0.010 0.000 0.885 173 V CB 1.896 33.714 31.823 -0.008 0.000 0.999 173 V HN 0.988 nan 8.190 nan 0.000 0.424 174 S N 5.455 121.257 115.700 0.170 0.000 2.614 174 S HA 0.784 5.254 4.470 0.000 0.000 0.288 174 S C -1.151 173.489 174.600 0.068 0.000 1.137 174 S CA -0.446 57.832 58.200 0.130 0.000 0.992 174 S CB 0.866 64.149 63.200 0.139 0.000 1.026 174 S HN 0.554 nan 8.310 nan 0.000 0.486 175 I N 3.550 124.150 120.570 0.050 0.000 2.474 175 I HA 0.456 4.626 4.170 0.000 0.000 0.294 175 I C -0.633 175.502 176.117 0.030 0.000 1.005 175 I CA -0.695 60.628 61.300 0.038 0.000 1.113 175 I CB 1.976 40.002 38.000 0.044 0.000 1.289 175 I HN 0.571 nan 8.210 nan 0.000 0.436 176 D N 5.532 125.942 120.400 0.017 0.000 2.408 176 D HA 0.697 5.337 4.640 0.000 0.000 0.243 176 D C -1.295 175.018 176.300 0.021 0.000 1.075 176 D CA -0.081 53.927 54.000 0.012 0.000 0.832 176 D CB 2.195 42.987 40.800 -0.013 0.000 1.162 176 D HN 0.686 nan 8.370 nan 0.000 0.515 177 A N 2.865 125.714 122.820 0.047 0.000 2.594 177 A HA 0.518 4.838 4.320 0.000 0.000 0.295 177 A C -1.357 176.282 177.584 0.092 0.000 1.071 177 A CA -0.597 51.466 52.037 0.044 0.000 0.685 177 A CB 1.662 20.667 19.000 0.009 0.000 1.285 177 A HN 0.290 nan 8.150 nan 0.000 0.405 178 V N 3.372 123.311 119.914 0.041 0.000 2.370 178 V HA 0.303 4.423 4.120 0.000 0.000 0.279 178 V C -0.315 175.787 176.094 0.013 0.000 1.029 178 V CA -0.340 61.975 62.300 0.025 0.000 0.870 178 V CB 0.872 32.648 31.823 -0.079 0.000 0.984 178 V HN 0.845 nan 8.190 nan 0.000 0.451 179 H N 5.214 124.244 119.070 -0.067 0.000 2.604 179 H HA 0.171 4.727 4.556 0.000 0.000 0.306 179 H C -0.194 175.084 175.328 -0.083 0.000 1.075 179 H CA -0.171 55.875 56.048 -0.003 0.000 1.357 179 H CB 1.297 31.067 29.762 0.013 0.000 1.426 179 H HN 0.641 nan 8.280 nan 0.000 0.470 180 Y N 1.540 121.887 120.300 0.078 0.000 2.571 180 Y HA -0.180 4.370 4.550 0.000 0.000 0.294 180 Y C 2.500 178.416 175.900 0.027 0.000 1.141 180 Y CA 0.853 58.978 58.100 0.042 0.000 1.308 180 Y CB 0.361 38.831 38.460 0.018 0.000 1.002 180 Y HN 0.557 nan 8.280 nan 0.000 0.551 181 S N -1.808 113.969 115.700 0.128 0.000 2.650 181 S HA 0.045 4.515 4.470 0.000 0.000 0.219 181 S C 0.910 175.480 174.600 -0.051 0.000 0.960 181 S CA 0.579 58.773 58.200 -0.009 0.000 0.925 181 S CB -0.440 62.755 63.200 -0.008 0.000 0.775 181 S HN 0.102 nan 8.310 nan 0.000 0.525 182 V N -0.291 119.611 119.914 -0.020 0.000 3.392 182 V HA 0.376 4.496 4.120 0.000 0.000 0.285 182 V C 1.689 177.738 176.094 -0.075 0.000 1.582 182 V CA 0.132 62.403 62.300 -0.048 0.000 1.034 182 V CB 0.397 32.193 31.823 -0.044 0.000 0.846 182 V HN 0.436 nan 8.190 nan 0.000 0.431 183 K N 1.087 121.421 120.400 -0.110 0.000 2.399 183 K HA 0.368 4.688 4.320 0.000 0.000 0.196 183 K C 1.311 177.873 176.600 -0.063 0.000 1.117 183 K CA 0.980 57.177 56.287 -0.150 0.000 0.965 183 K CB 0.868 33.147 32.500 -0.369 0.000 0.983 183 K HN 0.332 nan 8.250 nan 0.000 0.531 184 A N 1.208 124.034 122.820 0.009 0.000 2.589 184 A HA 0.275 4.595 4.320 0.000 0.000 0.283 184 A C -0.023 177.584 177.584 0.039 0.000 1.187 184 A CA -0.425 51.654 52.037 0.070 0.000 0.957 184 A CB 0.344 19.458 19.000 0.191 0.000 1.175 184 A HN 0.156 nan 8.150 nan 0.000 0.532 185 R N -1.386 119.114 120.500 0.001 0.000 2.664 185 R HA 0.467 4.807 4.340 0.000 0.000 0.260 185 R C 0.371 176.643 176.300 -0.048 0.000 1.062 185 R CA 0.446 56.531 56.100 -0.025 0.000 0.902 185 R CB 0.520 30.791 30.300 -0.047 0.000 1.258 185 R HN 1.297 nan 8.270 nan 0.000 0.465 186 G N 2.891 111.667 108.800 -0.040 0.000 2.514 186 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 186 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 186 G C 0.803 175.689 174.900 -0.022 0.000 1.150 186 G CA 0.212 45.292 45.100 -0.034 0.000 0.959 186 G HN 0.573 nan 8.290 nan 0.000 0.556 187 I N 1.787 122.342 120.570 -0.024 0.000 2.423 187 I HA -0.025 4.145 4.170 0.000 0.000 0.254 187 I C 1.453 177.555 176.117 -0.024 0.000 1.151 187 I CA 1.523 62.810 61.300 -0.022 0.000 1.421 187 I CB -0.406 37.578 38.000 -0.026 0.000 1.079 187 I HN 0.536 nan 8.210 nan 0.000 0.431 188 R N 1.667 122.148 120.500 -0.031 0.000 2.992 188 R HA -0.185 4.155 4.340 0.000 0.000 0.263 188 R C -0.468 175.811 176.300 -0.035 0.000 0.902 188 R CA 0.280 56.362 56.100 -0.031 0.000 0.667 188 R CB -1.758 28.531 30.300 -0.017 0.000 1.504 188 R HN 0.328 nan 8.270 nan 0.000 0.489 189 D N 0.737 121.108 120.400 -0.049 0.000 2.428 189 D HA 0.303 4.943 4.640 0.000 0.000 0.221 189 D C 0.980 177.243 176.300 -0.062 0.000 1.123 189 D CA 0.306 54.277 54.000 -0.048 0.000 0.869 189 D CB 1.041 41.811 40.800 -0.050 0.000 1.032 189 D HN 0.437 nan 8.370 nan 0.000 0.506 190 A N 2.927 125.718 122.820 -0.049 0.000 2.216 190 A HA -0.077 4.243 4.320 0.000 0.000 0.214 190 A C 1.637 179.188 177.584 -0.054 0.000 1.160 190 A CA 1.609 53.614 52.037 -0.053 0.000 0.725 190 A CB -0.127 18.857 19.000 -0.028 0.000 0.784 190 A HN 0.623 nan 8.150 nan 0.000 0.472 191 T N -3.734 110.791 114.554 -0.048 0.000 2.969 191 T HA 0.201 4.551 4.350 0.000 0.000 0.258 191 T C 1.008 175.683 174.700 -0.041 0.000 0.962 191 T CA 0.554 62.631 62.100 -0.039 0.000 0.903 191 T CB -0.672 68.182 68.868 -0.024 0.000 1.177 191 T HN 0.544 nan 8.240 nan 0.000 0.511 192 S N 1.496 117.168 115.700 -0.046 0.000 2.589 192 S HA 0.662 5.132 4.470 0.000 0.000 0.265 192 S C -0.040 174.536 174.600 -0.040 0.000 1.342 192 S CA -0.134 58.041 58.200 -0.041 0.000 1.005 192 S CB 0.697 63.869 63.200 -0.045 0.000 0.909 192 S HN 1.213 nan 8.310 nan 0.000 0.555 193 A N 1.557 124.362 122.820 -0.026 0.000 2.540 193 A HA 0.621 4.941 4.320 0.000 0.000 0.297 193 A C -0.308 177.277 177.584 0.002 0.000 1.056 193 A CA -0.880 51.154 52.037 -0.005 0.000 0.700 193 A CB 1.153 20.149 19.000 -0.007 0.000 1.280 193 A HN 0.843 nan 8.150 nan 0.000 0.398 194 T N 2.118 116.690 114.554 0.030 0.000 2.882 194 T HA 0.621 4.971 4.350 0.000 0.000 0.287 194 T C -0.114 174.607 174.700 0.034 0.000 0.992 194 T CA -0.043 62.068 62.100 0.019 0.000 1.076 194 T CB 1.067 69.940 68.868 0.008 0.000 0.961 194 T HN 0.612 nan 8.240 nan 0.000 0.490 195 T N 2.826 117.390 114.554 0.016 0.000 2.833 195 T HA 0.565 4.915 4.350 0.000 0.000 0.297 195 T C 0.186 174.900 174.700 0.023 0.000 1.015 195 T CA -0.919 61.191 62.100 0.016 0.000 0.963 195 T CB 0.928 69.795 68.868 -0.002 0.000 0.955 195 T HN 0.757 nan 8.240 nan 0.000 0.449 196 T N -0.007 114.569 114.554 0.037 0.000 2.885 196 T HA 0.848 5.198 4.350 0.000 0.000 0.285 196 T C -0.092 174.639 174.700 0.050 0.000 1.019 196 T CA -0.819 61.305 62.100 0.040 0.000 1.010 196 T CB 1.876 70.771 68.868 0.045 0.000 1.022 196 T HN 0.633 nan 8.240 nan 0.000 0.466 197 T N -1.027 113.560 114.554 0.056 0.000 2.883 197 T HA 0.714 5.064 4.350 0.000 0.000 0.301 197 T C -1.024 173.709 174.700 0.055 0.000 1.158 197 T CA -0.780 61.368 62.100 0.079 0.000 1.007 197 T CB 1.806 70.751 68.868 0.130 0.000 1.186 197 T HN 0.625 nan 8.240 nan 0.000 0.499 198 S N 1.862 117.585 115.700 0.038 0.000 2.776 198 S HA 0.523 4.993 4.470 0.000 0.000 0.284 198 S C -0.631 173.945 174.600 -0.039 0.000 1.160 198 S CA -0.781 57.422 58.200 0.004 0.000 1.051 198 S CB 0.393 63.587 63.200 -0.010 0.000 1.037 198 S HN 0.691 nan 8.310 nan 0.000 0.485 199 L N 2.357 123.569 121.223 -0.019 0.000 2.334 199 L HA 0.922 5.262 4.340 0.000 0.000 0.275 199 L C 0.695 177.574 176.870 0.014 0.000 1.036 199 L CA -0.715 54.102 54.840 -0.038 0.000 0.807 199 L CB 1.470 43.548 42.059 0.030 0.000 1.231 199 L HN 0.716 nan 8.230 nan 0.000 0.438 200 G N -0.309 108.530 108.800 0.065 0.000 2.660 200 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 200 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 200 G C -0.223 174.754 174.900 0.128 0.000 1.369 200 G CA -0.082 45.066 45.100 0.081 0.000 0.912 200 G HN 0.946 nan 8.290 nan 0.000 0.479 201 G N -0.476 108.359 108.800 0.058 0.000 2.574 201 G HA2 -0.237 3.723 3.960 0.000 0.000 0.282 201 G HA3 -0.237 3.723 3.960 0.000 0.000 0.282 201 G C 1.349 176.225 174.900 -0.041 0.000 1.257 201 G CA 0.411 45.516 45.100 0.009 0.000 0.956 201 G HN 1.311 nan 8.290 nan 0.000 0.560 202 L N -0.799 120.334 121.223 -0.151 0.000 2.089 202 L HA -0.140 4.200 4.340 0.000 0.000 0.213 202 L C 2.875 179.635 176.870 -0.183 0.000 1.079 202 L CA 2.080 56.793 54.840 -0.211 0.000 0.758 202 L CB -0.515 41.344 42.059 -0.334 0.000 0.891 202 L HN 0.452 nan 8.230 nan 0.000 0.433 203 F N 0.018 119.929 119.950 -0.065 0.000 2.449 203 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 203 F C 2.437 178.201 175.800 -0.060 0.000 1.092 203 F CA 1.465 59.413 58.000 -0.087 0.000 1.446 203 F CB -0.437 38.446 39.000 -0.195 0.000 1.084 203 F HN 0.092 nan 8.300 nan 0.000 0.567 204 K N -0.554 119.902 120.400 0.093 0.000 2.367 204 K HA -0.001 4.319 4.320 0.000 0.000 0.198 204 K C 2.205 178.810 176.600 0.009 0.000 1.132 204 K CA 0.837 57.155 56.287 0.052 0.000 0.941 204 K CB 0.072 32.599 32.500 0.044 0.000 1.052 204 K HN 0.147 nan 8.250 nan 0.000 0.507 205 S N -0.260 115.433 115.700 -0.013 0.000 2.388 205 S HA 0.020 4.490 4.470 0.000 0.000 0.223 205 S C 1.072 175.645 174.600 -0.045 0.000 1.034 205 S CA 0.152 58.336 58.200 -0.028 0.000 0.963 205 S CB -0.047 63.134 63.200 -0.032 0.000 0.827 205 S HN 0.115 nan 8.310 nan 0.000 0.481 206 S N 1.174 116.836 115.700 -0.063 0.000 2.474 206 S HA 0.289 4.759 4.470 0.000 0.000 0.276 206 S C 0.821 175.368 174.600 -0.089 0.000 1.227 206 S CA -0.555 57.601 58.200 -0.074 0.000 1.050 206 S CB 1.299 64.442 63.200 -0.095 0.000 0.939 206 S HN 0.463 nan 8.310 nan 0.000 0.490 207 Q N 5.115 124.851 119.800 -0.107 0.000 2.050 207 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 207 Q C 1.796 177.670 176.000 -0.208 0.000 0.980 207 Q CA 2.487 58.169 55.803 -0.202 0.000 0.840 207 Q CB -0.455 28.197 28.738 -0.142 0.000 0.898 207 Q HN 0.872 nan 8.270 nan 0.000 0.424 208 N N -1.041 117.612 118.700 -0.077 0.000 2.013 208 N HA -0.157 4.583 4.740 0.000 0.000 0.195 208 N C 1.545 177.072 175.510 0.029 0.000 1.051 208 N CA 2.551 55.599 53.050 -0.004 0.000 0.851 208 N CB -0.881 37.607 38.487 0.001 0.000 1.044 208 N HN 0.274 nan 8.380 nan 0.000 0.422 209 T N 0.494 115.045 114.554 -0.005 0.000 2.699 209 T HA -0.201 4.149 4.350 0.000 0.000 0.268 209 T C 1.842 176.647 174.700 0.175 0.000 1.036 209 T CA 1.458 63.569 62.100 0.019 0.000 1.147 209 T CB -0.368 68.408 68.868 -0.153 0.000 0.862 209 T HN 0.326 nan 8.240 nan 0.000 0.446 210 R N -0.061 120.503 120.500 0.108 0.000 2.096 210 R HA -0.152 4.188 4.340 0.000 0.000 0.240 210 R C 2.143 178.633 176.300 0.318 0.000 1.139 210 R CA 1.937 58.154 56.100 0.194 0.000 0.952 210 R CB -0.327 29.966 30.300 -0.010 0.000 0.854 210 R HN 0.638 nan 8.270 nan 0.000 0.436 211 H N -0.834 118.345 119.070 0.181 0.000 2.470 211 H HA 0.017 4.573 4.556 0.000 0.000 0.289 211 H C 1.841 177.256 175.328 0.145 0.000 1.033 211 H CA 0.758 56.890 56.048 0.140 0.000 1.331 211 H CB 0.279 30.092 29.762 0.086 0.000 1.414 211 H HN 0.403 nan 8.280 nan 0.000 0.545 212 E N 0.469 120.846 120.200 0.294 0.000 2.118 212 E HA -0.189 4.161 4.350 0.000 0.000 0.195 212 E C 1.563 178.323 176.600 0.266 0.000 0.992 212 E CA 0.953 57.492 56.400 0.232 0.000 0.804 212 E CB -0.016 29.810 29.700 0.209 0.000 0.741 212 E HN 0.358 nan 8.360 nan 0.000 0.458 213 F N 1.223 121.291 119.950 0.197 0.000 2.053 213 F HA -0.110 4.417 4.527 0.000 0.000 0.292 213 F C 1.911 177.759 175.800 0.080 0.000 1.125 213 F CA 1.258 59.341 58.000 0.138 0.000 1.193 213 F CB -0.418 38.650 39.000 0.114 0.000 0.996 213 F HN -0.128 nan 8.300 nan 0.000 0.470 214 L N 0.451 121.634 121.223 -0.067 0.000 2.187 214 L HA -0.210 4.130 4.340 0.000 0.000 0.213 214 L C 2.702 179.462 176.870 -0.183 0.000 1.100 214 L CA 1.534 56.241 54.840 -0.221 0.000 0.765 214 L CB -0.810 41.284 42.059 0.058 0.000 0.904 214 L HN 0.217 nan 8.230 nan 0.000 0.437 215 R N 0.901 121.360 120.500 -0.069 0.000 2.092 215 R HA -0.106 4.234 4.340 0.000 0.000 0.231 215 R C 1.830 178.091 176.300 -0.065 0.000 1.119 215 R CA 1.346 57.412 56.100 -0.057 0.000 0.970 215 R CB -0.105 30.198 30.300 0.005 0.000 0.864 215 R HN 0.317 nan 8.270 nan 0.000 0.440 216 A N 0.971 123.762 122.820 -0.048 0.000 2.370 216 A HA 0.256 4.576 4.320 0.000 0.000 0.238 216 A C 0.235 177.781 177.584 -0.064 0.000 1.289 216 A CA -0.281 51.806 52.037 0.084 0.000 0.885 216 A CB 0.168 19.239 19.000 0.119 0.000 0.961 216 A HN 0.092 nan 8.150 nan 0.000 0.499 217 V N -0.441 119.280 119.914 -0.322 0.000 3.134 217 V HA 0.490 4.610 4.120 0.000 0.000 0.313 217 V C 0.874 176.669 176.094 -0.498 0.000 1.069 217 V CA -1.004 61.062 62.300 -0.389 0.000 1.048 217 V CB 1.002 32.545 31.823 -0.467 0.000 1.119 217 V HN 0.600 nan 8.190 nan 0.000 0.461 218 R N 2.212 122.497 120.500 -0.359 0.000 2.855 218 R HA -0.135 4.205 4.340 0.000 0.000 0.288 218 R C -1.171 174.866 176.300 -0.437 0.000 0.942 218 R CA 0.347 56.263 56.100 -0.306 0.000 0.705 218 R CB -1.645 28.511 30.300 -0.239 0.000 1.791 218 R HN 0.938 nan 8.270 nan 0.000 0.478 219 H N 1.840 120.900 119.070 -0.016 0.000 2.637 219 H HA 0.357 4.913 4.556 -0.000 0.000 0.363 219 H C -0.402 174.956 175.328 0.049 0.000 1.131 219 H CA -0.572 55.487 56.048 0.019 0.000 1.183 219 H CB 1.695 31.463 29.762 0.009 0.000 1.637 219 H HN 0.319 nan 8.280 nan 0.000 0.531 220 H N 3.263 122.412 119.070 0.131 0.000 2.504 220 H HA 0.199 4.755 4.556 0.000 0.000 0.322 220 H C -0.101 175.257 175.328 0.050 0.000 1.055 220 H CA -0.306 55.782 56.048 0.066 0.000 1.231 220 H CB 0.240 30.027 29.762 0.043 0.000 1.417 220 H HN 0.753 nan 8.280 nan 0.000 0.472 221 N N 0.000 118.892 118.700 0.320 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.176 53.050 0.210 0.000 0.885 221 N CB 0.000 38.634 38.487 0.245 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667