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 1a8r_1_O DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.706 31.700 0.011 0.000 0.726 2 S N -0.570 115.140 115.700 0.017 0.000 2.714 2 S HA 0.518 4.988 4.470 0.000 0.000 0.280 2 S C -1.432 173.180 174.600 0.020 0.000 1.200 2 S CA -0.785 57.426 58.200 0.019 0.000 0.900 2 S CB -0.013 63.192 63.200 0.008 0.000 1.235 2 S HN 0.091 nan 8.310 nan 0.000 0.512 3 L N 2.839 124.071 121.223 0.015 0.000 2.467 3 L HA 0.307 4.647 4.340 0.000 0.000 0.270 3 L C 1.022 177.880 176.870 -0.020 0.000 1.205 3 L CA -0.327 54.517 54.840 0.006 0.000 0.828 3 L CB 0.454 42.499 42.059 -0.024 0.000 1.101 3 L HN 0.816 nan 8.230 nan 0.000 0.479 4 S N 1.538 117.225 115.700 -0.022 0.000 2.608 4 S HA 0.136 4.606 4.470 0.000 0.000 0.261 4 S C 0.828 175.384 174.600 -0.073 0.000 1.314 4 S CA -0.626 57.559 58.200 -0.025 0.000 0.992 4 S CB 1.074 64.285 63.200 0.017 0.000 0.935 4 S HN 0.592 nan 8.310 nan 0.000 0.564 5 K N 0.730 121.098 120.400 -0.053 0.000 2.026 5 K HA -0.141 4.179 4.320 0.000 0.000 0.208 5 K C 2.127 178.660 176.600 -0.112 0.000 1.048 5 K CA 1.877 58.122 56.287 -0.069 0.000 0.929 5 K CB -0.349 32.127 32.500 -0.039 0.000 0.713 5 K HN 0.631 nan 8.250 nan 0.000 0.439 6 E N 0.908 121.049 120.200 -0.098 0.000 2.051 6 E HA -0.182 4.168 4.350 0.000 0.000 0.192 6 E C 1.958 178.287 176.600 -0.451 0.000 0.991 6 E CA 1.412 57.728 56.400 -0.141 0.000 0.799 6 E CB -0.325 29.399 29.700 0.042 0.000 0.748 6 E HN 0.342 nan 8.360 nan 0.000 0.449 7 A N 1.221 123.673 122.820 -0.613 0.000 1.873 7 A HA -0.214 4.106 4.320 0.000 0.000 0.218 7 A C 2.410 179.616 177.584 -0.629 0.000 1.193 7 A CA 2.346 53.828 52.037 -0.924 0.000 0.629 7 A CB -1.141 17.605 19.000 -0.423 0.000 0.826 7 A HN 0.306 nan 8.150 nan 0.000 0.447 8 A N -0.401 122.199 122.820 -0.366 0.000 1.865 8 A HA -0.099 4.221 4.320 0.000 0.000 0.217 8 A C 2.234 179.669 177.584 -0.248 0.000 1.191 8 A CA 1.644 53.519 52.037 -0.271 0.000 0.623 8 A CB -0.739 18.158 19.000 -0.172 0.000 0.826 8 A HN 0.489 nan 8.150 nan 0.000 0.444 9 L N -0.639 120.461 121.223 -0.204 0.000 2.012 9 L HA -0.200 4.140 4.340 0.000 0.000 0.210 9 L C 2.613 179.410 176.870 -0.121 0.000 1.073 9 L CA 1.428 56.184 54.840 -0.140 0.000 0.748 9 L CB -0.668 41.332 42.059 -0.098 0.000 0.891 9 L HN 0.274 nan 8.230 nan 0.000 0.431 10 V N -0.681 119.143 119.914 -0.149 0.000 2.255 10 V HA -0.355 3.765 4.120 0.000 0.000 0.247 10 V C 2.542 178.663 176.094 0.045 0.000 1.051 10 V CA 2.209 64.502 62.300 -0.012 0.000 1.018 10 V CB -0.795 31.042 31.823 0.023 0.000 0.641 10 V HN 0.523 nan 8.190 nan 0.000 0.445 11 H N 0.739 119.614 119.070 -0.324 0.000 2.319 11 H HA -0.189 4.367 4.556 0.000 0.000 0.297 11 H C 2.271 177.504 175.328 -0.159 0.000 1.097 11 H CA 2.409 58.232 56.048 -0.374 0.000 1.285 11 H CB -0.221 28.992 29.762 -0.914 0.000 1.368 11 H HN 0.581 nan 8.280 nan 0.000 0.495 12 E N -0.118 119.955 120.200 -0.211 0.000 2.051 12 E HA -0.141 4.209 4.350 0.000 0.000 0.192 12 E C 2.487 179.031 176.600 -0.094 0.000 0.991 12 E CA 0.995 57.263 56.400 -0.221 0.000 0.799 12 E CB -0.233 29.357 29.700 -0.183 0.000 0.748 12 E HN 0.559 nan 8.360 nan 0.000 0.449 13 A N 1.369 124.163 122.820 -0.044 0.000 1.892 13 A HA -0.224 4.096 4.320 0.000 0.000 0.218 13 A C 2.237 179.830 177.584 0.016 0.000 1.188 13 A CA 1.410 53.440 52.037 -0.011 0.000 0.631 13 A CB -0.839 18.164 19.000 0.005 0.000 0.822 13 A HN 0.147 nan 8.150 nan 0.000 0.447 14 L N -0.681 120.584 121.223 0.070 0.000 2.017 14 L HA -0.177 4.163 4.340 0.000 0.000 0.208 14 L C 2.571 179.491 176.870 0.083 0.000 1.073 14 L CA 1.298 56.200 54.840 0.102 0.000 0.745 14 L CB -0.747 41.445 42.059 0.220 0.000 0.894 14 L HN 0.263 nan 8.230 nan 0.000 0.432 15 V N 0.306 120.265 119.914 0.074 0.000 2.287 15 V HA -0.342 3.778 4.120 0.000 0.000 0.248 15 V C 2.818 178.911 176.094 -0.001 0.000 1.053 15 V CA 1.919 64.235 62.300 0.027 0.000 1.027 15 V CB -1.028 30.749 31.823 -0.076 0.000 0.646 15 V HN 0.506 nan 8.190 nan 0.000 0.447 16 A N 0.083 122.891 122.820 -0.020 0.000 1.917 16 A HA -0.250 4.070 4.320 0.000 0.000 0.219 16 A C 2.206 179.785 177.584 -0.008 0.000 1.182 16 A CA 2.088 54.112 52.037 -0.021 0.000 0.633 16 A CB -0.475 18.509 19.000 -0.028 0.000 0.819 16 A HN 0.469 nan 8.150 nan 0.000 0.448 17 R N -1.023 119.477 120.500 0.001 0.000 2.313 17 R HA 0.240 4.580 4.340 0.000 0.000 0.199 17 R C 1.277 177.582 176.300 0.009 0.000 0.958 17 R CA 0.556 56.658 56.100 0.002 0.000 1.047 17 R CB -0.780 29.520 30.300 -0.000 0.000 0.955 17 R HN 0.795 nan 8.270 nan 0.000 0.481 18 G N 0.488 109.298 108.800 0.016 0.000 2.249 18 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 18 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 18 G C 0.463 175.380 174.900 0.028 0.000 1.036 18 G CA 0.431 45.544 45.100 0.022 0.000 0.824 18 G HN 0.403 nan 8.290 nan 0.000 0.504 19 L N -0.680 120.566 121.223 0.037 0.000 2.607 19 L HA 0.225 4.565 4.340 0.000 0.000 0.228 19 L C 1.160 178.069 176.870 0.066 0.000 1.123 19 L CA -0.278 54.583 54.840 0.034 0.000 0.890 19 L CB 0.039 42.103 42.059 0.009 0.000 1.103 19 L HN 0.166 nan 8.230 nan 0.000 0.468 20 E N 1.248 121.511 120.200 0.105 0.000 2.413 20 E HA 0.037 4.387 4.350 0.000 0.000 0.263 20 E C -0.010 176.649 176.600 0.098 0.000 1.015 20 E CA 0.215 56.706 56.400 0.151 0.000 0.916 20 E CB 0.826 30.652 29.700 0.210 0.000 0.947 20 E HN 0.003 nan 8.360 nan 0.000 0.440 21 T N 4.874 119.486 114.554 0.096 0.000 2.928 21 T HA 0.084 4.434 4.350 0.000 0.000 0.305 21 T C -2.147 172.565 174.700 0.020 0.000 1.035 21 T CA -0.866 61.256 62.100 0.036 0.000 1.145 21 T CB 0.140 69.009 68.868 0.003 0.000 0.963 21 T HN 0.134 nan 8.240 nan 0.000 0.545 22 P HA 0.150 nan 4.420 nan 0.000 0.248 22 P C -0.952 176.335 177.300 -0.023 0.000 1.254 22 P CA 0.028 63.124 63.100 -0.006 0.000 1.252 22 P CB -0.118 31.572 31.700 -0.016 0.000 1.465 23 L N 3.390 124.613 121.223 0.000 0.000 2.386 23 L HA 0.483 4.823 4.340 0.000 0.000 0.271 23 L C -0.171 176.709 176.870 0.016 0.000 0.993 23 L CA -0.816 54.020 54.840 -0.007 0.000 0.819 23 L CB 1.785 43.842 42.059 -0.003 0.000 1.294 23 L HN 0.069 nan 8.230 nan 0.000 0.414 24 R N 4.038 124.541 120.500 0.004 0.000 2.404 24 R HA 0.539 4.879 4.340 0.000 0.000 0.291 24 R C -2.187 174.124 176.300 0.018 0.000 1.025 24 R CA -1.599 54.506 56.100 0.008 0.000 0.991 24 R CB 0.373 30.669 30.300 -0.007 0.000 1.053 24 R HN 0.500 nan 8.270 nan 0.000 0.479 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.920 177.300 0.006 0.000 1.208 25 P CA -0.916 62.201 63.100 0.028 0.000 0.777 25 P CB 0.066 31.777 31.700 0.018 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.764 178.038 177.300 -0.042 0.000 1.198 26 P CA 0.439 63.543 63.100 0.007 0.000 1.118 26 P CB -0.131 31.586 31.700 0.029 0.000 1.208 27 V N 1.975 121.836 119.914 -0.088 0.000 2.407 27 V HA -0.168 3.952 4.120 0.000 0.000 0.248 27 V C 0.689 176.503 176.094 -0.465 0.000 1.055 27 V CA 1.531 63.674 62.300 -0.262 0.000 1.049 27 V CB -1.005 30.663 31.823 -0.258 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.846 117.238 119.070 0.023 0.000 2.954 28 H HA 0.337 4.893 4.556 0.000 0.000 0.361 28 H C -0.601 174.742 175.328 0.025 0.000 1.122 28 H CA -0.604 55.457 56.048 0.022 0.000 1.217 28 H CB 1.227 31.002 29.762 0.022 0.000 1.776 28 H HN 0.168 nan 8.280 nan 0.000 0.533 29 E N 3.256 123.546 120.200 0.151 0.000 2.346 29 E HA 0.058 4.408 4.350 0.000 0.000 0.317 29 E C -0.449 176.200 176.600 0.083 0.000 1.404 29 E CA -0.173 56.283 56.400 0.093 0.000 1.534 29 E CB 0.340 30.081 29.700 0.069 0.000 1.309 29 E HN 0.309 nan 8.360 nan 0.000 0.499 30 M N 1.905 121.560 119.600 0.091 0.000 2.188 30 M HA 0.087 4.567 4.480 0.000 0.000 0.357 30 M C 0.003 176.335 176.300 0.053 0.000 1.204 30 M CA -0.471 54.866 55.300 0.062 0.000 1.095 30 M CB 0.856 33.494 32.600 0.063 0.000 1.604 30 M HN 0.077 nan 8.290 nan 0.000 0.464 31 D N 3.097 123.521 120.400 0.040 0.000 2.455 31 D HA -0.048 4.592 4.640 0.000 0.000 0.241 31 D C 0.413 176.736 176.300 0.038 0.000 1.138 31 D CA 0.310 54.332 54.000 0.037 0.000 0.877 31 D CB 0.762 41.579 40.800 0.029 0.000 1.187 31 D HN 0.741 nan 8.370 nan 0.000 0.451 32 N N 2.822 121.545 118.700 0.038 0.000 2.132 32 N HA -0.226 4.514 4.740 0.000 0.000 0.191 32 N C 1.285 176.813 175.510 0.031 0.000 1.015 32 N CA 1.460 54.532 53.050 0.037 0.000 0.864 32 N CB -0.018 38.489 38.487 0.033 0.000 1.006 32 N HN 0.586 nan 8.380 nan 0.000 0.430 33 E N -0.554 119.662 120.200 0.027 0.000 2.118 33 E HA -0.148 4.202 4.350 0.000 0.000 0.195 33 E C 1.581 178.197 176.600 0.026 0.000 0.992 33 E CA 1.541 57.956 56.400 0.024 0.000 0.804 33 E CB -0.181 29.535 29.700 0.028 0.000 0.741 33 E HN 0.401 nan 8.360 nan 0.000 0.458 34 T N 0.587 115.159 114.554 0.029 0.000 2.857 34 T HA -0.071 4.279 4.350 0.000 0.000 0.266 34 T C 1.772 176.497 174.700 0.042 0.000 1.048 34 T CA 0.730 62.849 62.100 0.030 0.000 1.139 34 T CB -0.066 68.818 68.868 0.026 0.000 0.874 34 T HN 0.105 nan 8.240 nan 0.000 0.455 35 R N 1.122 121.652 120.500 0.050 0.000 2.073 35 R HA -0.024 4.316 4.340 0.000 0.000 0.234 35 R C 2.580 178.922 176.300 0.071 0.000 1.134 35 R CA 1.242 57.385 56.100 0.071 0.000 0.952 35 R CB -0.160 30.185 30.300 0.075 0.000 0.850 35 R HN 0.367 nan 8.270 nan 0.000 0.433 36 K N 0.347 120.770 120.400 0.039 0.000 2.063 36 K HA -0.136 4.184 4.320 0.000 0.000 0.208 36 K C 2.302 178.904 176.600 0.002 0.000 1.048 36 K CA 1.943 58.231 56.287 0.002 0.000 0.928 36 K CB -0.143 32.319 32.500 -0.064 0.000 0.713 36 K HN 0.225 nan 8.250 nan 0.000 0.442 37 S N 1.473 117.183 115.700 0.016 0.000 2.368 37 S HA -0.103 4.367 4.470 0.000 0.000 0.224 37 S C 2.098 176.710 174.600 0.021 0.000 1.029 37 S CA 0.852 59.065 58.200 0.022 0.000 0.988 37 S CB -0.617 62.598 63.200 0.025 0.000 0.838 37 S HN 0.167 nan 8.310 nan 0.000 0.462 38 L N 0.830 122.078 121.223 0.042 0.000 2.027 38 L HA -0.009 4.331 4.340 0.000 0.000 0.206 38 L C 2.680 179.629 176.870 0.131 0.000 1.074 38 L CA 1.285 56.154 54.840 0.049 0.000 0.745 38 L CB -0.640 41.483 42.059 0.107 0.000 0.898 38 L HN 0.289 nan 8.230 nan 0.000 0.433 39 I N 0.019 120.704 120.570 0.192 0.000 2.179 39 I HA -0.301 3.869 4.170 0.000 0.000 0.242 39 I C 2.860 179.081 176.117 0.173 0.000 1.088 39 I CA 1.214 62.668 61.300 0.257 0.000 1.357 39 I CB -0.490 37.645 38.000 0.226 0.000 1.051 39 I HN 0.215 nan 8.210 nan 0.000 0.409 40 A N 1.029 123.896 122.820 0.077 0.000 1.917 40 A HA -0.199 4.121 4.320 0.000 0.000 0.219 40 A C 2.421 180.024 177.584 0.033 0.000 1.182 40 A CA 2.157 54.218 52.037 0.040 0.000 0.633 40 A CB -1.521 17.491 19.000 0.020 0.000 0.819 40 A HN 0.492 nan 8.150 nan 0.000 0.448 41 G N -1.308 107.485 108.800 -0.012 0.000 2.459 41 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 41 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 41 G C 1.491 176.342 174.900 -0.082 0.000 1.183 41 G CA 1.104 46.154 45.100 -0.084 0.000 0.776 41 G HN 0.682 nan 8.290 nan 0.000 0.552 42 H N -0.229 118.867 119.070 0.043 0.000 2.387 42 H HA -0.029 4.527 4.556 0.000 0.000 0.299 42 H C 2.738 178.096 175.328 0.049 0.000 1.099 42 H CA 1.423 57.498 56.048 0.046 0.000 1.315 42 H CB -0.121 29.676 29.762 0.058 0.000 1.380 42 H HN 0.211 nan 8.280 nan 0.000 0.513 43 M N 0.084 119.784 119.600 0.168 0.000 2.175 43 M HA -0.094 4.386 4.480 0.000 0.000 0.264 43 M C 2.303 178.643 176.300 0.066 0.000 1.063 43 M CA 0.990 56.356 55.300 0.109 0.000 1.119 43 M CB -1.145 31.502 32.600 0.078 0.000 1.377 43 M HN 0.129 nan 8.290 nan 0.000 0.415 44 T N 0.604 115.186 114.554 0.046 0.000 2.652 44 T HA -0.143 4.207 4.350 0.000 0.000 0.267 44 T C 1.782 176.499 174.700 0.028 0.000 1.039 44 T CA 1.290 63.406 62.100 0.026 0.000 1.153 44 T CB -0.102 68.772 68.868 0.010 0.000 0.863 44 T HN 0.310 nan 8.240 nan 0.000 0.428 45 E N 0.911 121.131 120.200 0.033 0.000 2.023 45 E HA -0.091 4.259 4.350 0.000 0.000 0.196 45 E C 2.321 178.948 176.600 0.046 0.000 1.003 45 E CA 1.012 57.434 56.400 0.037 0.000 0.809 45 E CB -0.558 29.173 29.700 0.051 0.000 0.755 45 E HN 0.507 nan 8.360 nan 0.000 0.449 46 I N 0.765 121.373 120.570 0.063 0.000 2.151 46 I HA -0.325 3.845 4.170 0.000 0.000 0.243 46 I C 2.681 178.823 176.117 0.041 0.000 1.080 46 I CA 1.260 62.593 61.300 0.056 0.000 1.339 46 I CB -0.322 37.720 38.000 0.070 0.000 1.039 46 I HN 0.113 nan 8.210 nan 0.000 0.409 47 M N -0.372 119.251 119.600 0.039 0.000 2.159 47 M HA -0.255 4.225 4.480 0.000 0.000 0.263 47 M C 2.325 178.638 176.300 0.022 0.000 1.063 47 M CA 1.803 57.120 55.300 0.028 0.000 1.110 47 M CB -0.406 32.208 32.600 0.024 0.000 1.374 47 M HN 0.278 nan 8.290 nan 0.000 0.411 48 Q N 0.259 120.072 119.800 0.022 0.000 2.079 48 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 48 Q C 2.047 178.058 176.000 0.018 0.000 0.974 48 Q CA 1.136 56.949 55.803 0.017 0.000 0.840 48 Q CB -0.169 28.578 28.738 0.015 0.000 0.898 48 Q HN 0.523 nan 8.270 nan 0.000 0.430 49 L N 0.341 121.577 121.223 0.022 0.000 2.265 49 L HA -0.163 4.177 4.340 0.000 0.000 0.215 49 L C 1.798 178.679 176.870 0.019 0.000 1.117 49 L CA 0.730 55.582 54.840 0.021 0.000 0.782 49 L CB -0.105 41.969 42.059 0.025 0.000 0.914 49 L HN 0.247 nan 8.230 nan 0.000 0.441 50 L N -0.629 120.607 121.223 0.021 0.000 2.592 50 L HA 0.088 4.428 4.340 0.000 0.000 0.227 50 L C 0.422 177.301 176.870 0.015 0.000 1.127 50 L CA -0.100 54.751 54.840 0.019 0.000 0.884 50 L CB -0.175 41.897 42.059 0.022 0.000 1.065 50 L HN 0.343 nan 8.230 nan 0.000 0.457 51 N N 0.286 118.994 118.700 0.014 0.000 2.741 51 N HA -0.174 4.566 4.740 0.000 0.000 0.250 51 N C -0.199 175.317 175.510 0.009 0.000 1.115 51 N CA 0.714 53.770 53.050 0.011 0.000 0.724 51 N CB -1.633 36.859 38.487 0.010 0.000 1.090 51 N HN 0.306 nan 8.380 nan 0.000 0.558 52 L N 0.590 121.819 121.223 0.010 0.000 2.397 52 L HA 0.187 4.527 4.340 0.000 0.000 0.271 52 L C 0.956 177.829 176.870 0.006 0.000 1.148 52 L CA -0.327 54.518 54.840 0.008 0.000 0.825 52 L CB 0.530 42.595 42.059 0.010 0.000 1.117 52 L HN -0.073 nan 8.230 nan 0.000 0.456 53 D N 2.908 123.310 120.400 0.004 0.000 2.435 53 D HA 0.132 4.772 4.640 0.000 0.000 0.230 53 D C 0.957 177.257 176.300 0.001 0.000 1.215 53 D CA 0.007 54.009 54.000 0.002 0.000 0.947 53 D CB 0.551 41.351 40.800 0.001 0.000 1.048 53 D HN 0.379 nan 8.370 nan 0.000 0.512 54 L N 2.404 123.628 121.223 0.002 0.000 2.549 54 L HA -0.081 4.259 4.340 0.000 0.000 0.230 54 L C 2.143 179.012 176.870 -0.002 0.000 1.162 54 L CA 0.612 55.453 54.840 0.001 0.000 0.834 54 L CB -0.193 41.868 42.059 0.004 0.000 0.947 54 L HN 0.413 nan 8.230 nan 0.000 0.452 55 A N -0.805 122.013 122.820 -0.002 0.000 2.067 55 A HA -0.124 4.196 4.320 0.000 0.000 0.217 55 A C 0.893 178.474 177.584 -0.006 0.000 1.156 55 A CA 0.215 52.250 52.037 -0.004 0.000 0.683 55 A CB -0.338 18.660 19.000 -0.004 0.000 0.808 55 A HN 0.376 nan 8.150 nan 0.000 0.455 56 D N 0.360 120.757 120.400 -0.005 0.000 2.425 56 D HA 0.118 4.758 4.640 0.000 0.000 0.247 56 D C 0.935 177.229 176.300 -0.009 0.000 1.147 56 D CA 0.427 54.423 54.000 -0.006 0.000 0.879 56 D CB 0.718 41.515 40.800 -0.005 0.000 1.179 56 D HN 0.341 nan 8.370 nan 0.000 0.456 57 D N 1.577 121.971 120.400 -0.011 0.000 2.158 57 D HA -0.233 4.407 4.640 0.000 0.000 0.197 57 D C 1.581 177.873 176.300 -0.014 0.000 0.995 57 D CA 1.177 55.168 54.000 -0.014 0.000 0.846 57 D CB -0.662 40.130 40.800 -0.014 0.000 0.941 57 D HN 0.267 nan 8.370 nan 0.000 0.456 58 S N -1.335 114.357 115.700 -0.012 0.000 2.515 58 S HA 0.097 4.567 4.470 0.000 0.000 0.231 58 S C 1.685 176.278 174.600 -0.012 0.000 0.987 58 S CA 0.141 58.333 58.200 -0.013 0.000 0.936 58 S CB -0.152 63.041 63.200 -0.012 0.000 0.766 58 S HN 0.310 nan 8.310 nan 0.000 0.528 59 L N -0.164 121.054 121.223 -0.009 0.000 2.642 59 L HA 0.295 4.635 4.340 0.000 0.000 0.233 59 L C 2.145 179.012 176.870 -0.004 0.000 1.077 59 L CA 0.187 55.023 54.840 -0.006 0.000 0.879 59 L CB -0.323 41.734 42.059 -0.003 0.000 1.151 59 L HN 0.348 nan 8.230 nan 0.000 0.495 60 M N 0.372 119.968 119.600 -0.007 0.000 2.113 60 M HA -0.271 4.209 4.480 0.000 0.000 0.255 60 M C 1.586 177.884 176.300 -0.004 0.000 1.073 60 M CA 1.986 57.282 55.300 -0.007 0.000 1.091 60 M CB 0.082 32.673 32.600 -0.014 0.000 1.309 60 M HN 0.116 nan 8.290 nan 0.000 0.407 61 E N -0.635 119.560 120.200 -0.008 0.000 2.489 61 E HA 0.004 4.354 4.350 0.000 0.000 0.193 61 E C 1.748 178.367 176.600 0.031 0.000 1.057 61 E CA 0.722 57.123 56.400 0.002 0.000 0.866 61 E CB -0.265 29.419 29.700 -0.027 0.000 0.916 61 E HN 0.556 nan 8.360 nan 0.000 0.500 62 T N 1.534 116.094 114.554 0.010 0.000 2.665 62 T HA -0.151 4.199 4.350 0.000 0.000 0.268 62 T C -0.833 173.867 174.700 -0.001 0.000 1.035 62 T CA 1.555 63.654 62.100 -0.002 0.000 1.151 62 T CB -1.162 67.699 68.868 -0.011 0.000 0.862 62 T HN 0.169 nan 8.240 nan 0.000 0.438 63 P HA -0.158 nan 4.420 nan 0.000 0.216 63 P C 1.433 178.744 177.300 0.019 0.000 1.153 63 P CA 1.115 64.225 63.100 0.018 0.000 0.858 63 P CB -0.128 31.592 31.700 0.034 0.000 0.789 64 H N 0.054 119.103 119.070 -0.035 0.000 2.326 64 H HA -0.003 4.553 4.556 0.000 0.000 0.301 64 H C 2.006 177.299 175.328 -0.058 0.000 1.081 64 H CA 1.520 57.548 56.048 -0.034 0.000 1.334 64 H CB -0.069 29.677 29.762 -0.027 0.000 1.385 64 H HN -0.034 nan 8.280 nan 0.000 0.504 65 R N -0.008 120.539 120.500 0.079 0.000 2.091 65 R HA -0.111 4.229 4.340 0.000 0.000 0.238 65 R C 2.727 178.932 176.300 -0.158 0.000 1.136 65 R CA 1.683 57.775 56.100 -0.013 0.000 0.959 65 R CB -0.145 30.151 30.300 -0.007 0.000 0.856 65 R HN 0.363 nan 8.270 nan 0.000 0.437 66 I N 0.393 120.843 120.570 -0.200 0.000 2.252 66 I HA -0.245 3.925 4.170 0.000 0.000 0.245 66 I C 2.646 178.496 176.117 -0.445 0.000 1.102 66 I CA 1.137 62.200 61.300 -0.395 0.000 1.385 66 I CB -0.503 37.280 38.000 -0.361 0.000 1.064 66 I HN 0.202 nan 8.210 nan 0.000 0.414 67 A N 0.974 123.646 122.820 -0.246 0.000 1.883 67 A HA -0.289 4.031 4.320 0.000 0.000 0.217 67 A C 2.422 179.917 177.584 -0.148 0.000 1.186 67 A CA 2.111 54.065 52.037 -0.138 0.000 0.624 67 A CB -0.622 18.299 19.000 -0.133 0.000 0.822 67 A HN 0.363 nan 8.150 nan 0.000 0.444 68 K N -0.983 119.271 120.400 -0.243 0.000 2.097 68 K HA -0.145 4.175 4.320 0.000 0.000 0.206 68 K C 2.135 178.653 176.600 -0.136 0.000 1.049 68 K CA 1.686 57.859 56.287 -0.189 0.000 0.933 68 K CB -0.243 32.138 32.500 -0.198 0.000 0.717 68 K HN 0.562 nan 8.250 nan 0.000 0.442 69 M N -0.181 119.301 119.600 -0.196 0.000 2.132 69 M HA -0.191 4.289 4.480 0.000 0.000 0.263 69 M C 1.570 177.766 176.300 -0.173 0.000 1.065 69 M CA 1.526 56.695 55.300 -0.218 0.000 1.122 69 M CB -0.099 32.314 32.600 -0.311 0.000 1.365 69 M HN 0.117 nan 8.290 nan 0.000 0.411 70 Y N -0.134 120.048 120.300 -0.198 0.000 2.133 70 Y HA -0.154 4.396 4.550 0.000 0.000 0.287 70 Y C 2.480 178.360 175.900 -0.032 0.000 1.134 70 Y CA 1.269 59.258 58.100 -0.185 0.000 1.133 70 Y CB -1.337 37.153 38.460 0.050 0.000 0.987 70 Y HN 0.049 nan 8.280 nan 0.000 0.502 71 V N 0.123 120.139 119.914 0.170 0.000 2.255 71 V HA -0.204 3.916 4.120 0.000 0.000 0.243 71 V C 1.718 177.838 176.094 0.044 0.000 1.038 71 V CA 2.165 64.531 62.300 0.109 0.000 1.008 71 V CB -0.527 31.340 31.823 0.074 0.000 0.645 71 V HN 0.242 nan 8.190 nan 0.000 0.449 72 D N -0.946 119.453 120.400 -0.003 0.000 2.323 72 D HA 0.005 4.645 4.640 0.000 0.000 0.209 72 D C 1.689 177.960 176.300 -0.047 0.000 0.973 72 D CA 0.598 54.585 54.000 -0.021 0.000 0.874 72 D CB 0.396 41.179 40.800 -0.029 0.000 0.930 72 D HN 0.633 nan 8.370 nan 0.000 0.521 73 E N 0.139 120.289 120.200 -0.082 0.000 2.694 73 E HA 0.155 4.505 4.350 0.000 0.000 0.224 73 E C 2.056 178.555 176.600 -0.168 0.000 1.068 73 E CA -0.279 56.051 56.400 -0.117 0.000 1.043 73 E CB -0.079 29.543 29.700 -0.131 0.000 2.367 73 E HN 0.066 nan 8.360 nan 0.000 0.565 74 I N -0.593 119.806 120.570 -0.285 0.000 2.800 74 I HA -0.111 4.059 4.170 0.000 0.000 0.266 74 I C 0.659 176.566 176.117 -0.349 0.000 1.249 74 I CA 1.302 62.366 61.300 -0.393 0.000 1.458 74 I CB -0.111 37.554 38.000 -0.559 0.000 1.093 74 I HN -0.002 nan 8.210 nan 0.000 0.466 75 F N 1.174 121.050 119.950 -0.123 0.000 2.735 75 F HA 0.274 4.801 4.527 0.000 0.000 0.308 75 F C 2.244 177.924 175.800 -0.199 0.000 1.112 75 F CA -0.568 57.322 58.000 -0.184 0.000 1.235 75 F CB -0.649 38.246 39.000 -0.175 0.000 1.027 75 F HN 0.109 nan 8.300 nan 0.000 0.528 76 S N -0.390 115.282 115.700 -0.046 0.000 2.402 76 S HA -0.172 4.298 4.470 0.000 0.000 0.233 76 S C 2.362 176.819 174.600 -0.239 0.000 1.030 76 S CA 1.423 59.569 58.200 -0.091 0.000 1.003 76 S CB -1.048 62.105 63.200 -0.079 0.000 0.813 76 S HN 0.400 nan 8.310 nan 0.000 0.477 77 G N 1.274 109.804 108.800 -0.451 0.000 2.535 77 G HA2 0.030 3.990 3.960 0.000 0.000 0.218 77 G HA3 0.030 3.990 3.960 0.000 0.000 0.218 77 G C 1.266 175.560 174.900 -1.010 0.000 1.122 77 G CA 0.624 45.051 45.100 -1.123 0.000 0.769 77 G HN 0.554 nan 8.290 nan 0.000 0.549 78 L N -0.283 120.667 121.223 -0.456 0.000 2.240 78 L HA 0.116 4.456 4.340 0.000 0.000 0.211 78 L C 0.695 177.447 176.870 -0.197 0.000 1.106 78 L CA 0.225 54.885 54.840 -0.301 0.000 0.793 78 L CB 0.029 41.987 42.059 -0.169 0.000 0.927 78 L HN 0.059 nan 8.230 nan 0.000 0.446 79 D N -1.148 119.175 120.400 -0.128 0.000 2.359 79 D HA 0.043 4.683 4.640 0.000 0.000 0.230 79 D C 0.554 176.950 176.300 0.160 0.000 1.118 79 D CA -0.375 53.644 54.000 0.033 0.000 0.844 79 D CB 0.754 41.583 40.800 0.050 0.000 1.059 79 D HN -0.001 nan 8.370 nan 0.000 0.493 80 Y N 2.361 122.786 120.300 0.208 0.000 2.651 80 Y HA -0.068 4.482 4.550 0.000 0.000 0.296 80 Y C 2.227 178.210 175.900 0.139 0.000 1.150 80 Y CA 0.893 59.126 58.100 0.222 0.000 1.348 80 Y CB -0.037 38.442 38.460 0.032 0.000 0.983 80 Y HN 0.597 nan 8.280 nan 0.000 0.555 81 A N -0.282 122.677 122.820 0.232 0.000 2.168 81 A HA -0.099 4.221 4.320 0.000 0.000 0.215 81 A C 1.680 179.349 177.584 0.142 0.000 1.152 81 A CA 1.113 53.242 52.037 0.153 0.000 0.716 81 A CB -0.245 18.822 19.000 0.111 0.000 0.794 81 A HN 0.367 nan 8.150 nan 0.000 0.465 82 N N -1.161 117.658 118.700 0.197 0.000 2.230 82 N HA 0.113 4.853 4.740 0.000 0.000 0.202 82 N C -0.300 175.279 175.510 0.116 0.000 1.119 82 N CA -0.221 52.938 53.050 0.182 0.000 0.851 82 N CB -0.002 38.611 38.487 0.211 0.000 0.990 82 N HN 0.458 nan 8.380 nan 0.000 0.497 83 F N 4.681 124.483 119.950 -0.246 0.000 2.607 83 F HA 0.097 4.624 4.527 0.000 0.000 0.374 83 F C -1.538 174.047 175.800 -0.358 0.000 1.104 83 F CA -1.600 55.935 58.000 -0.774 0.000 1.296 83 F CB 0.433 39.096 39.000 -0.561 0.000 1.085 83 F HN 0.012 nan 8.300 nan 0.000 0.584 84 P HA 0.012 nan 4.420 nan 0.000 0.268 84 P C -1.427 175.746 177.300 -0.213 0.000 1.205 84 P CA -0.254 62.590 63.100 -0.426 0.000 0.771 84 P CB 0.551 31.965 31.700 -0.477 0.000 0.858 85 K N 2.882 123.232 120.400 -0.082 0.000 2.402 85 K HA 0.216 4.536 4.320 0.000 0.000 0.285 85 K C 0.327 176.917 176.600 -0.015 0.000 1.054 85 K CA -0.318 55.965 56.287 -0.007 0.000 1.001 85 K CB 0.129 32.627 32.500 -0.003 0.000 0.946 85 K HN 0.375 nan 8.250 nan 0.000 0.473 86 I N 3.367 123.956 120.570 0.032 0.000 2.395 86 I HA 0.098 4.268 4.170 0.000 0.000 0.289 86 I C 0.784 176.913 176.117 0.020 0.000 1.023 86 I CA -0.180 61.135 61.300 0.025 0.000 1.350 86 I CB 0.799 38.848 38.000 0.081 0.000 1.409 86 I HN 0.631 nan 8.210 nan 0.000 0.507 87 T N 5.550 120.109 114.554 0.008 0.000 2.881 87 T HA 0.816 5.166 4.350 0.000 0.000 0.290 87 T C -0.687 174.022 174.700 0.015 0.000 1.000 87 T CA -0.704 61.404 62.100 0.013 0.000 0.978 87 T CB 1.631 70.505 68.868 0.010 0.000 0.997 87 T HN 0.345 nan 8.240 nan 0.000 0.443 88 L N 3.101 124.337 121.223 0.021 0.000 2.309 88 L HA 0.814 5.154 4.340 0.000 0.000 0.261 88 L C -0.503 176.387 176.870 0.032 0.000 1.021 88 L CA -1.528 53.330 54.840 0.029 0.000 0.823 88 L CB 2.214 44.290 42.059 0.028 0.000 1.366 88 L HN 0.846 nan 8.230 nan 0.000 0.423 89 I N -2.706 117.889 120.570 0.042 0.000 2.865 89 I HA 0.509 4.679 4.170 0.000 0.000 0.302 89 I C -0.536 175.607 176.117 0.043 0.000 1.140 89 I CA -0.785 60.538 61.300 0.038 0.000 1.021 89 I CB 2.095 40.117 38.000 0.037 0.000 1.233 89 I HN 0.588 nan 8.210 nan 0.000 0.427 90 E N 2.911 123.131 120.200 0.034 0.000 2.452 90 E HA -0.082 4.268 4.350 0.000 0.000 0.261 90 E C -0.119 176.503 176.600 0.037 0.000 0.987 90 E CA -0.060 56.360 56.400 0.033 0.000 0.926 90 E CB 0.546 30.261 29.700 0.025 0.000 0.934 90 E HN 0.636 nan 8.360 nan 0.000 0.452 91 N N 4.000 122.724 118.700 0.040 0.000 3.193 91 N HA -0.024 4.716 4.740 0.000 0.000 0.312 91 N C 0.098 175.623 175.510 0.024 0.000 1.261 91 N CA 0.301 53.373 53.050 0.037 0.000 1.208 91 N CB 0.073 38.585 38.487 0.042 0.000 1.471 91 N HN 0.389 nan 8.380 nan 0.000 0.548 92 K N 0.261 120.674 120.400 0.022 0.000 2.211 92 K HA -0.067 4.253 4.320 0.000 0.000 0.203 92 K C 1.220 177.828 176.600 0.013 0.000 1.050 92 K CA 1.082 57.379 56.287 0.016 0.000 0.945 92 K CB 0.066 32.576 32.500 0.015 0.000 0.732 92 K HN 0.346 nan 8.250 nan 0.000 0.451 93 M N 0.913 120.521 119.600 0.014 0.000 2.460 93 M HA -0.043 4.437 4.480 0.000 0.000 0.263 93 M C 0.006 176.309 176.300 0.005 0.000 1.071 93 M CA 1.113 56.418 55.300 0.009 0.000 1.096 93 M CB -0.437 32.169 32.600 0.009 0.000 1.408 93 M HN -0.050 nan 8.290 nan 0.000 0.463 94 K N -0.065 120.338 120.400 0.006 0.000 3.162 94 K HA -0.117 4.203 4.320 0.000 0.000 0.268 94 K C -1.039 175.557 176.600 -0.007 0.000 1.062 94 K CA -0.129 56.158 56.287 0.001 0.000 0.769 94 K CB -2.365 30.135 32.500 0.001 0.000 1.274 94 K HN 0.193 nan 8.250 nan 0.000 0.478 95 V N 2.362 122.270 119.914 -0.011 0.000 2.470 95 V HA 0.026 4.146 4.120 0.000 0.000 0.276 95 V C 1.005 177.076 176.094 -0.039 0.000 1.040 95 V CA 0.519 62.802 62.300 -0.028 0.000 1.008 95 V CB 0.983 32.781 31.823 -0.041 0.000 0.990 95 V HN 0.413 nan 8.190 nan 0.000 0.477 96 D N 2.783 123.159 120.400 -0.040 0.000 2.720 96 D HA 0.203 4.843 4.640 0.000 0.000 0.285 96 D C 0.060 176.325 176.300 -0.058 0.000 1.359 96 D CA -0.301 53.672 54.000 -0.045 0.000 0.818 96 D CB 0.621 41.401 40.800 -0.033 0.000 1.108 96 D HN 0.399 nan 8.370 nan 0.000 0.474 97 E N 0.961 121.121 120.200 -0.066 0.000 2.317 97 E HA 0.293 4.643 4.350 0.000 0.000 0.270 97 E C 0.449 177.002 176.600 -0.078 0.000 0.885 97 E CA -0.771 55.593 56.400 -0.060 0.000 0.760 97 E CB 2.507 32.185 29.700 -0.036 0.000 1.227 97 E HN 0.292 nan 8.360 nan 0.000 0.434 98 M N -0.139 119.438 119.600 -0.039 0.000 2.252 98 M HA 0.265 4.745 4.480 0.000 0.000 0.333 98 M C -0.421 175.852 176.300 -0.045 0.000 1.111 98 M CA -0.128 55.169 55.300 -0.005 0.000 1.140 98 M CB 0.128 32.860 32.600 0.221 0.000 1.538 98 M HN -0.033 nan 8.290 nan 0.000 0.448 99 V N 2.867 122.692 119.914 -0.148 0.000 2.417 99 V HA 0.461 4.581 4.120 0.000 0.000 0.291 99 V C -0.143 175.985 176.094 0.057 0.000 1.024 99 V CA -0.449 61.795 62.300 -0.094 0.000 0.861 99 V CB 1.740 33.427 31.823 -0.228 0.000 0.985 99 V HN 1.032 nan 8.190 nan 0.000 0.436 100 T N 4.191 118.803 114.554 0.096 0.000 2.824 100 T HA 0.579 4.929 4.350 0.000 0.000 0.282 100 T C -0.512 174.250 174.700 0.103 0.000 0.993 100 T CA -0.467 61.713 62.100 0.134 0.000 0.967 100 T CB 1.773 70.715 68.868 0.123 0.000 0.960 100 T HN 0.301 nan 8.240 nan 0.000 0.441 101 V N 5.001 124.982 119.914 0.111 0.000 2.334 101 V HA 0.478 4.598 4.120 0.000 0.000 0.281 101 V C 0.329 176.455 176.094 0.052 0.000 1.016 101 V CA -0.930 61.416 62.300 0.077 0.000 0.832 101 V CB 0.873 32.745 31.823 0.082 0.000 0.999 101 V HN 0.823 nan 8.190 nan 0.000 0.439 102 R N 2.529 123.042 120.500 0.022 0.000 2.720 102 R HA 0.609 4.949 4.340 0.000 0.000 0.272 102 R C -0.660 175.637 176.300 -0.005 0.000 0.991 102 R CA -0.713 55.380 56.100 -0.011 0.000 1.010 102 R CB 0.940 31.209 30.300 -0.052 0.000 1.141 102 R HN 0.531 nan 8.270 nan 0.000 0.494 103 D N 0.654 121.043 120.400 -0.019 0.000 2.699 103 D HA -0.155 4.485 4.640 0.000 0.000 0.239 103 D C -0.448 175.851 176.300 -0.002 0.000 1.136 103 D CA 0.956 54.947 54.000 -0.015 0.000 0.668 103 D CB -0.994 39.799 40.800 -0.012 0.000 1.060 103 D HN 0.520 nan 8.370 nan 0.000 0.429 104 I N 0.895 121.467 120.570 0.004 0.000 2.452 104 I HA -0.021 4.149 4.170 0.000 0.000 0.287 104 I C 1.284 177.405 176.117 0.006 0.000 1.079 104 I CA 0.162 61.468 61.300 0.010 0.000 1.387 104 I CB 0.742 38.753 38.000 0.019 0.000 1.404 104 I HN -0.196 nan 8.210 nan 0.000 0.522 105 T N 7.965 122.521 114.554 0.004 0.000 2.871 105 T HA 0.200 4.550 4.350 0.000 0.000 0.296 105 T C -0.263 174.437 174.700 0.001 0.000 0.998 105 T CA 0.229 62.330 62.100 0.001 0.000 1.162 105 T CB 0.150 69.017 68.868 -0.002 0.000 0.947 105 T HN 0.343 nan 8.240 nan 0.000 0.536 106 L N 4.744 125.967 121.223 0.000 0.000 2.406 106 L HA 0.580 4.920 4.340 0.000 0.000 0.272 106 L C -0.252 176.613 176.870 -0.009 0.000 0.980 106 L CA -0.539 54.300 54.840 -0.001 0.000 0.831 106 L CB 1.685 43.747 42.059 0.005 0.000 1.253 106 L HN 0.724 nan 8.230 nan 0.000 0.406 107 T N 0.669 115.213 114.554 -0.017 0.000 2.833 107 T HA 0.614 4.964 4.350 0.000 0.000 0.297 107 T C -0.437 174.243 174.700 -0.034 0.000 1.015 107 T CA -0.507 61.578 62.100 -0.026 0.000 0.963 107 T CB 1.548 70.395 68.868 -0.035 0.000 0.955 107 T HN 0.499 nan 8.240 nan 0.000 0.449 108 S N 1.964 117.644 115.700 -0.033 0.000 2.851 108 S HA 0.868 5.338 4.470 0.000 0.000 0.317 108 S C -0.924 173.664 174.600 -0.020 0.000 1.144 108 S CA -0.585 57.598 58.200 -0.028 0.000 0.862 108 S CB 1.793 64.978 63.200 -0.024 0.000 1.259 108 S HN 0.836 nan 8.310 nan 0.000 0.564 109 T N 1.455 116.016 114.554 0.011 0.000 2.928 109 T HA 0.414 4.764 4.350 0.000 0.000 0.296 109 T C -0.234 174.502 174.700 0.060 0.000 1.000 109 T CA -0.553 61.571 62.100 0.040 0.000 0.989 109 T CB 0.221 69.130 68.868 0.068 0.000 1.005 109 T HN 0.938 nan 8.240 nan 0.000 0.442 110 C N 2.693 122.062 119.300 0.115 0.000 2.644 110 C HA 0.404 4.864 4.460 0.000 0.000 0.417 110 C C 1.770 176.892 174.990 0.220 0.000 1.304 110 C CA -0.520 58.606 59.018 0.179 0.000 2.035 110 C CB -0.341 27.568 27.740 0.283 0.000 2.673 110 C HN 1.075 nan 8.230 nan 0.000 0.602 111 E N 1.990 122.302 120.200 0.187 0.000 2.435 111 E HA -0.067 4.283 4.350 0.000 0.000 0.195 111 E C 1.624 178.380 176.600 0.260 0.000 1.029 111 E CA 1.036 57.590 56.400 0.257 0.000 0.865 111 E CB -0.085 29.687 29.700 0.120 0.000 0.833 111 E HN 0.864 nan 8.360 nan 0.000 0.510 112 S N 0.623 116.428 115.700 0.176 0.000 2.387 112 S HA -0.115 4.355 4.470 0.000 0.000 0.226 112 S C 1.232 175.723 174.600 -0.181 0.000 1.026 112 S CA 1.079 59.273 58.200 -0.011 0.000 0.972 112 S CB -0.368 62.849 63.200 0.028 0.000 0.814 112 S HN 0.439 nan 8.310 nan 0.000 0.477 113 H N -1.164 118.023 119.070 0.195 0.000 3.233 113 H HA 0.431 4.987 4.556 0.000 0.000 0.263 113 H C -0.719 174.807 175.328 0.330 0.000 1.168 113 H CA -0.502 55.653 56.048 0.178 0.000 1.159 113 H CB 0.330 30.181 29.762 0.149 0.000 1.593 113 H HN 0.171 nan 8.280 nan 0.000 0.580 114 F N 0.495 120.557 119.950 0.187 0.000 3.074 114 F HA -0.202 4.325 4.527 0.000 0.000 0.287 114 F C -0.530 175.391 175.800 0.202 0.000 0.932 114 F CA -0.058 58.062 58.000 0.201 0.000 0.995 114 F CB -2.004 37.106 39.000 0.183 0.000 0.966 114 F HN -0.068 nan 8.300 nan 0.000 0.721 115 V N -0.464 119.646 119.914 0.328 0.000 2.815 115 V HA 0.431 4.551 4.120 0.000 0.000 0.314 115 V C 0.820 177.011 176.094 0.161 0.000 1.064 115 V CA -0.988 61.446 62.300 0.224 0.000 0.952 115 V CB 2.181 34.138 31.823 0.223 0.000 1.020 115 V HN 0.198 nan 8.190 nan 0.000 0.439 116 T N 5.036 119.658 114.554 0.113 0.000 2.923 116 T HA 0.186 4.536 4.350 0.000 0.000 0.304 116 T C -0.178 174.618 174.700 0.160 0.000 1.044 116 T CA 0.931 63.083 62.100 0.088 0.000 1.141 116 T CB -0.282 68.577 68.868 -0.015 0.000 1.023 116 T HN 0.355 nan 8.240 nan 0.000 0.533 117 I N 2.881 123.478 120.570 0.044 0.000 2.436 117 I HA 0.307 4.477 4.170 0.000 0.000 0.289 117 I C -0.465 175.646 176.117 -0.009 0.000 1.010 117 I CA -0.787 60.460 61.300 -0.088 0.000 1.098 117 I CB 1.994 39.837 38.000 -0.261 0.000 1.266 117 I HN 0.531 nan 8.210 nan 0.000 0.434 118 D N 5.041 125.461 120.400 0.034 0.000 2.425 118 D HA 0.694 5.334 4.640 0.000 0.000 0.240 118 D C -0.318 175.986 176.300 0.007 0.000 1.080 118 D CA -0.093 53.942 54.000 0.059 0.000 0.836 118 D CB 1.555 42.461 40.800 0.177 0.000 1.125 118 D HN 0.693 nan 8.370 nan 0.000 0.525 119 G N 2.228 111.025 108.800 -0.004 0.000 2.788 119 G HA2 0.611 4.571 3.960 0.000 0.000 0.293 119 G HA3 0.611 4.571 3.960 0.000 0.000 0.293 119 G C -1.312 173.586 174.900 -0.004 0.000 1.392 119 G CA -0.840 44.255 45.100 -0.007 0.000 0.810 119 G HN 0.350 nan 8.290 nan 0.000 0.508 120 K N -0.524 119.872 120.400 -0.006 0.000 2.468 120 K HA 0.674 4.994 4.320 0.000 0.000 0.252 120 K C -0.740 175.858 176.600 -0.003 0.000 0.932 120 K CA -0.607 55.675 56.287 -0.008 0.000 0.794 120 K CB 2.582 35.069 32.500 -0.022 0.000 1.241 120 K HN 0.729 nan 8.250 nan 0.000 0.428 121 A N 1.467 124.291 122.820 0.006 0.000 2.320 121 A HA 0.727 5.047 4.320 0.000 0.000 0.334 121 A C -0.732 176.863 177.584 0.020 0.000 1.147 121 A CA -0.492 51.557 52.037 0.020 0.000 0.820 121 A CB 1.370 20.390 19.000 0.032 0.000 1.218 121 A HN 0.531 nan 8.150 nan 0.000 0.482 122 T N 1.316 115.894 114.554 0.041 0.000 2.890 122 T HA 0.533 4.883 4.350 0.000 0.000 0.295 122 T C -0.973 173.831 174.700 0.174 0.000 0.993 122 T CA -0.235 61.897 62.100 0.052 0.000 0.979 122 T CB 1.064 69.896 68.868 -0.060 0.000 0.967 122 T HN 0.492 nan 8.240 nan 0.000 0.441 123 V N 2.544 122.552 119.914 0.157 0.000 2.540 123 V HA 0.936 5.056 4.120 0.000 0.000 0.302 123 V C -0.161 176.035 176.094 0.170 0.000 1.035 123 V CA -0.720 61.658 62.300 0.131 0.000 0.873 123 V CB 1.641 33.500 31.823 0.060 0.000 0.992 123 V HN 1.072 nan 8.190 nan 0.000 0.428 124 A N 4.353 127.196 122.820 0.038 0.000 2.515 124 A HA 1.049 5.369 4.320 0.000 0.000 0.296 124 A C -1.490 176.090 177.584 -0.006 0.000 1.094 124 A CA -0.594 51.480 52.037 0.061 0.000 0.718 124 A CB 2.122 21.193 19.000 0.118 0.000 1.307 124 A HN 1.565 nan 8.150 nan 0.000 0.408 125 Y N -1.307 119.016 120.300 0.038 0.000 2.604 125 Y HA 0.711 5.261 4.550 0.000 0.000 0.331 125 Y C -1.759 174.270 175.900 0.216 0.000 1.158 125 Y CA -1.515 56.663 58.100 0.131 0.000 1.056 125 Y CB 0.655 39.138 38.460 0.038 0.000 1.330 125 Y HN 0.537 nan 8.280 nan 0.000 0.457 126 I N 3.971 124.614 120.570 0.122 0.000 2.330 126 I HA 0.400 4.570 4.170 0.000 0.000 0.289 126 I C -2.492 173.594 176.117 -0.052 0.000 1.001 126 I CA -2.153 59.105 61.300 -0.071 0.000 1.193 126 I CB 1.636 39.618 38.000 -0.030 0.000 1.345 126 I HN 0.387 nan 8.210 nan 0.000 0.461 127 P HA 0.053 nan 4.420 nan 0.000 0.264 127 P C -0.036 177.300 177.300 0.061 0.000 1.193 127 P CA 0.121 63.233 63.100 0.020 0.000 0.763 127 P CB 1.101 32.772 31.700 -0.049 0.000 0.810 128 K N 2.374 122.842 120.400 0.112 0.000 2.530 128 K HA 0.040 4.360 4.320 0.000 0.000 0.218 128 K C 0.712 177.346 176.600 0.057 0.000 1.064 128 K CA 0.448 56.776 56.287 0.069 0.000 1.084 128 K CB 0.031 32.575 32.500 0.074 0.000 1.392 128 K HN 0.299 nan 8.250 nan 0.000 0.465 129 D N 0.131 120.567 120.400 0.060 0.000 2.388 129 D HA 0.030 4.670 4.640 0.000 0.000 0.208 129 D C 0.084 176.418 176.300 0.057 0.000 1.035 129 D CA 0.306 54.334 54.000 0.047 0.000 0.875 129 D CB 0.850 41.671 40.800 0.036 0.000 0.984 129 D HN 0.207 nan 8.370 nan 0.000 0.508 130 S N -0.368 115.382 115.700 0.082 0.000 2.570 130 S HA 0.625 5.095 4.470 0.000 0.000 0.286 130 S C -0.603 174.089 174.600 0.153 0.000 1.099 130 S CA -0.813 57.441 58.200 0.090 0.000 0.913 130 S CB 2.733 65.972 63.200 0.065 0.000 1.085 130 S HN -0.179 nan 8.310 nan 0.000 0.480 131 V N 2.536 122.534 119.914 0.139 0.000 2.384 131 V HA 0.460 4.580 4.120 0.000 0.000 0.287 131 V C -0.047 176.135 176.094 0.145 0.000 1.020 131 V CA -0.741 61.679 62.300 0.200 0.000 0.850 131 V CB 1.278 33.180 31.823 0.132 0.000 0.987 131 V HN 0.946 nan 8.190 nan 0.000 0.436 132 I N 3.352 124.010 120.570 0.146 0.000 2.532 132 I HA 0.570 4.740 4.170 0.000 0.000 0.292 132 I C 1.108 177.258 176.117 0.054 0.000 1.014 132 I CA -0.052 61.264 61.300 0.027 0.000 1.340 132 I CB 1.172 39.097 38.000 -0.126 0.000 1.422 132 I HN 0.741 nan 8.210 nan 0.000 0.528 133 G N 6.518 115.333 108.800 0.026 0.000 2.313 133 G HA2 0.152 4.112 3.960 0.000 0.000 0.250 133 G HA3 0.152 4.112 3.960 0.000 0.000 0.250 133 G C 0.827 175.743 174.900 0.026 0.000 1.281 133 G CA -0.379 44.738 45.100 0.028 0.000 0.917 133 G HN 0.809 nan 8.290 nan 0.000 0.501 134 L N 2.579 123.829 121.223 0.045 0.000 2.010 134 L HA -0.272 4.068 4.340 0.000 0.000 0.219 134 L C 3.229 180.113 176.870 0.023 0.000 1.077 134 L CA 2.143 57.013 54.840 0.049 0.000 0.773 134 L CB -0.546 41.545 42.059 0.053 0.000 0.892 134 L HN 0.724 nan 8.230 nan 0.000 0.436 135 S N -0.769 114.937 115.700 0.010 0.000 2.442 135 S HA -0.149 4.321 4.470 0.000 0.000 0.236 135 S C 1.881 176.468 174.600 -0.022 0.000 1.007 135 S CA 0.724 58.922 58.200 -0.003 0.000 0.965 135 S CB -0.238 62.958 63.200 -0.007 0.000 0.773 135 S HN 0.307 nan 8.310 nan 0.000 0.504 136 K N 1.467 121.850 120.400 -0.029 0.000 2.148 136 K HA 0.157 4.477 4.320 0.000 0.000 0.204 136 K C 1.977 178.541 176.600 -0.060 0.000 1.050 136 K CA 0.964 57.216 56.287 -0.058 0.000 0.942 136 K CB -0.731 31.736 32.500 -0.055 0.000 0.724 136 K HN 0.507 nan 8.250 nan 0.000 0.446 137 I N 1.697 122.245 120.570 -0.036 0.000 2.202 137 I HA -0.289 3.881 4.170 0.000 0.000 0.242 137 I C 2.021 178.135 176.117 -0.005 0.000 1.091 137 I CA 1.092 62.378 61.300 -0.024 0.000 1.368 137 I CB -0.376 37.622 38.000 -0.004 0.000 1.058 137 I HN 0.251 nan 8.210 nan 0.000 0.410 138 N N 1.037 119.735 118.700 -0.003 0.000 2.069 138 N HA -0.202 4.538 4.740 0.000 0.000 0.191 138 N C 1.926 177.430 175.510 -0.010 0.000 1.031 138 N CA 1.367 54.417 53.050 0.001 0.000 0.852 138 N CB -0.277 38.210 38.487 -0.001 0.000 1.018 138 N HN 0.411 nan 8.380 nan 0.000 0.423 139 R N 0.737 121.214 120.500 -0.038 0.000 2.096 139 R HA -0.015 4.325 4.340 0.000 0.000 0.235 139 R C 2.286 178.540 176.300 -0.077 0.000 1.127 139 R CA 0.832 56.891 56.100 -0.067 0.000 0.968 139 R CB -0.333 29.901 30.300 -0.111 0.000 0.861 139 R HN 0.282 nan 8.270 nan 0.000 0.440 140 I N 0.237 120.766 120.570 -0.069 0.000 2.202 140 I HA -0.236 3.934 4.170 0.000 0.000 0.242 140 I C 2.291 178.526 176.117 0.197 0.000 1.091 140 I CA 0.991 62.291 61.300 0.001 0.000 1.368 140 I CB -0.181 37.839 38.000 0.034 0.000 1.058 140 I HN -0.056 nan 8.210 nan 0.000 0.410 141 V N 0.365 120.358 119.914 0.131 0.000 2.287 141 V HA -0.310 3.810 4.120 0.000 0.000 0.248 141 V C 2.484 178.651 176.094 0.123 0.000 1.053 141 V CA 1.747 64.131 62.300 0.140 0.000 1.027 141 V CB -0.648 31.217 31.823 0.071 0.000 0.646 141 V HN 0.464 nan 8.190 nan 0.000 0.447 142 Q N -1.340 118.495 119.800 0.059 0.000 2.224 142 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 142 Q C 2.059 178.048 176.000 -0.019 0.000 0.970 142 Q CA 1.564 57.376 55.803 0.014 0.000 0.865 142 Q CB -0.390 28.342 28.738 -0.009 0.000 0.922 142 Q HN 0.712 nan 8.270 nan 0.000 0.445 143 F N 0.142 119.978 119.950 -0.189 0.000 2.146 143 F HA -0.190 4.337 4.527 0.000 0.000 0.298 143 F C 1.582 177.142 175.800 -0.400 0.000 1.096 143 F CA 1.214 58.988 58.000 -0.377 0.000 1.275 143 F CB -0.226 38.389 39.000 -0.642 0.000 1.008 143 F HN -0.060 nan 8.300 nan 0.000 0.480 144 F N 0.122 120.042 119.950 -0.049 0.000 2.456 144 F HA 0.119 4.646 4.527 0.000 0.000 0.298 144 F C 2.446 178.165 175.800 -0.135 0.000 1.104 144 F CA 0.777 58.703 58.000 -0.124 0.000 1.435 144 F CB -1.190 37.835 39.000 0.042 0.000 1.078 144 F HN 0.057 nan 8.300 nan 0.000 0.546 145 A N -0.765 122.085 122.820 0.050 0.000 1.930 145 A HA -0.109 4.211 4.320 0.000 0.000 0.217 145 A C 1.535 179.092 177.584 -0.046 0.000 1.175 145 A CA 0.805 52.849 52.037 0.010 0.000 0.627 145 A CB -0.480 18.526 19.000 0.011 0.000 0.815 145 A HN 0.146 nan 8.150 nan 0.000 0.443 146 Q N 1.051 120.780 119.800 -0.118 0.000 3.151 146 Q HA 0.222 4.562 4.340 0.000 0.000 0.277 146 Q C -0.564 175.395 176.000 -0.068 0.000 1.343 146 Q CA 0.578 56.312 55.803 -0.115 0.000 0.925 146 Q CB -0.559 28.075 28.738 -0.173 0.000 1.771 146 Q HN 0.586 nan 8.270 nan 0.000 0.514 147 R N -0.125 120.388 120.500 0.022 0.000 2.692 147 R HA 0.398 4.738 4.340 0.000 0.000 0.269 147 R C -2.909 173.359 176.300 -0.053 0.000 1.030 147 R CA -2.105 53.987 56.100 -0.012 0.000 0.882 147 R CB 1.249 31.458 30.300 -0.152 0.000 1.250 147 R HN -0.026 nan 8.270 nan 0.000 0.465 148 P HA 0.056 nan 4.420 nan 0.000 0.270 148 P C -0.890 176.331 177.300 -0.132 0.000 1.242 148 P CA 0.151 63.036 63.100 -0.359 0.000 0.768 148 P CB 0.750 32.070 31.700 -0.634 0.000 0.820 149 Q N 1.578 121.362 119.800 -0.027 0.000 2.495 149 Q HA 0.633 4.973 4.340 0.000 0.000 0.283 149 Q C -1.007 175.032 176.000 0.065 0.000 1.097 149 Q CA -0.922 54.891 55.803 0.016 0.000 0.836 149 Q CB 2.469 31.222 28.738 0.025 0.000 1.426 149 Q HN 0.068 nan 8.270 nan 0.000 0.459 150 V N 1.691 121.646 119.914 0.069 0.000 2.482 150 V HA 0.118 4.238 4.120 0.000 0.000 0.295 150 V C 1.106 177.254 176.094 0.091 0.000 1.026 150 V CA -0.376 61.980 62.300 0.093 0.000 0.856 150 V CB 1.587 33.446 31.823 0.060 0.000 1.001 150 V HN 0.793 nan 8.190 nan 0.000 0.424 151 Q N 2.783 122.668 119.800 0.141 0.000 2.133 151 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 151 Q C 1.543 177.585 176.000 0.070 0.000 0.991 151 Q CA 2.677 58.551 55.803 0.118 0.000 0.867 151 Q CB 0.301 29.158 28.738 0.198 0.000 0.911 151 Q HN 0.883 nan 8.270 nan 0.000 0.417 152 E N -0.061 120.174 120.200 0.059 0.000 2.077 152 E HA -0.188 4.162 4.350 0.000 0.000 0.193 152 E C 1.911 178.524 176.600 0.020 0.000 0.989 152 E CA 1.331 57.751 56.400 0.034 0.000 0.800 152 E CB -0.186 29.530 29.700 0.026 0.000 0.746 152 E HN 0.266 nan 8.360 nan 0.000 0.452 153 R N 0.320 120.833 120.500 0.022 0.000 2.066 153 R HA -0.107 4.233 4.340 0.000 0.000 0.232 153 R C 2.286 178.583 176.300 -0.005 0.000 1.131 153 R CA 0.985 57.090 56.100 0.009 0.000 0.955 153 R CB -0.365 29.946 30.300 0.018 0.000 0.851 153 R HN 0.221 nan 8.270 nan 0.000 0.432 154 L N 1.160 122.391 121.223 0.014 0.000 2.013 154 L HA -0.182 4.158 4.340 0.000 0.000 0.212 154 L C 1.925 178.780 176.870 -0.025 0.000 1.073 154 L CA 2.294 57.141 54.840 0.011 0.000 0.753 154 L CB -0.915 41.170 42.059 0.042 0.000 0.890 154 L HN 0.177 nan 8.230 nan 0.000 0.432 155 T N -0.671 113.878 114.554 -0.008 0.000 2.720 155 T HA -0.194 4.156 4.350 0.000 0.000 0.268 155 T C 1.843 176.509 174.700 -0.056 0.000 1.037 155 T CA 1.505 63.595 62.100 -0.017 0.000 1.144 155 T CB -0.258 68.615 68.868 0.008 0.000 0.864 155 T HN 0.413 nan 8.240 nan 0.000 0.444 156 Q N 1.263 121.029 119.800 -0.056 0.000 2.020 156 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 156 Q C 2.526 178.444 176.000 -0.136 0.000 0.982 156 Q CA 1.512 57.272 55.803 -0.072 0.000 0.838 156 Q CB -0.487 28.223 28.738 -0.046 0.000 0.899 156 Q HN 0.668 nan 8.270 nan 0.000 0.423 157 Q N 0.103 119.784 119.800 -0.200 0.000 2.061 157 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 157 Q C 2.255 177.898 176.000 -0.596 0.000 0.984 157 Q CA 1.244 56.793 55.803 -0.423 0.000 0.846 157 Q CB -0.242 28.168 28.738 -0.546 0.000 0.902 157 Q HN 0.375 nan 8.270 nan 0.000 0.421 158 I N 0.303 120.618 120.570 -0.425 0.000 2.226 158 I HA -0.276 3.894 4.170 0.000 0.000 0.245 158 I C 2.313 178.335 176.117 -0.159 0.000 1.100 158 I CA 0.638 61.785 61.300 -0.256 0.000 1.374 158 I CB -0.239 37.718 38.000 -0.071 0.000 1.057 158 I HN 0.212 nan 8.210 nan 0.000 0.413 159 L N 0.783 121.922 121.223 -0.140 0.000 1.994 159 L HA -0.212 4.128 4.340 0.000 0.000 0.208 159 L C 2.358 179.174 176.870 -0.090 0.000 1.071 159 L CA 1.947 56.721 54.840 -0.110 0.000 0.745 159 L CB -0.434 41.565 42.059 -0.100 0.000 0.892 159 L HN 0.056 nan 8.230 nan 0.000 0.431 160 I N 0.329 120.840 120.570 -0.099 0.000 2.142 160 I HA -0.259 3.911 4.170 0.000 0.000 0.240 160 I C 2.777 178.875 176.117 -0.031 0.000 1.078 160 I CA 1.519 62.782 61.300 -0.061 0.000 1.343 160 I CB -2.130 35.835 38.000 -0.058 0.000 1.046 160 I HN 0.382 nan 8.210 nan 0.000 0.405 161 A N 1.104 123.896 122.820 -0.047 0.000 1.873 161 A HA -0.209 4.111 4.320 0.000 0.000 0.218 161 A C 2.448 180.085 177.584 0.089 0.000 1.193 161 A CA 1.748 53.842 52.037 0.094 0.000 0.629 161 A CB -1.030 18.089 19.000 0.199 0.000 0.826 161 A HN 0.424 nan 8.150 nan 0.000 0.447 162 L N -1.114 120.121 121.223 0.021 0.000 2.046 162 L HA -0.264 4.076 4.340 0.000 0.000 0.208 162 L C 2.966 179.813 176.870 -0.039 0.000 1.077 162 L CA 1.707 56.530 54.840 -0.027 0.000 0.747 162 L CB -0.689 41.322 42.059 -0.080 0.000 0.896 162 L HN 0.511 nan 8.230 nan 0.000 0.432 163 Q N -0.624 119.161 119.800 -0.026 0.000 2.061 163 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 163 Q C 2.187 178.189 176.000 0.003 0.000 0.984 163 Q CA 2.240 58.039 55.803 -0.007 0.000 0.846 163 Q CB -0.350 28.386 28.738 -0.004 0.000 0.902 163 Q HN 0.487 nan 8.270 nan 0.000 0.421 164 T N 1.678 116.238 114.554 0.011 0.000 2.607 164 T HA -0.174 4.176 4.350 0.000 0.000 0.267 164 T C 1.888 176.600 174.700 0.019 0.000 1.049 164 T CA 1.299 63.408 62.100 0.016 0.000 1.162 164 T CB -0.390 68.495 68.868 0.028 0.000 0.863 164 T HN 0.189 nan 8.240 nan 0.000 0.424 165 L N 0.215 121.458 121.223 0.034 0.000 2.083 165 L HA -0.022 4.318 4.340 0.000 0.000 0.209 165 L C 2.307 179.175 176.870 -0.003 0.000 1.083 165 L CA 1.114 55.972 54.840 0.031 0.000 0.752 165 L CB -0.523 41.573 42.059 0.061 0.000 0.899 165 L HN 0.255 nan 8.230 nan 0.000 0.433 166 L N -0.613 120.593 121.223 -0.028 0.000 2.509 166 L HA 0.166 4.506 4.340 0.000 0.000 0.222 166 L C 1.394 178.279 176.870 0.025 0.000 1.123 166 L CA 0.399 55.222 54.840 -0.028 0.000 0.856 166 L CB -0.345 41.657 42.059 -0.095 0.000 0.985 166 L HN 0.439 nan 8.230 nan 0.000 0.456 167 G N 1.114 109.926 108.800 0.021 0.000 2.249 167 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 167 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 167 G C 0.072 174.997 174.900 0.042 0.000 1.036 167 G CA 0.574 45.691 45.100 0.028 0.000 0.824 167 G HN 0.339 nan 8.290 nan 0.000 0.504 168 T N -1.172 113.413 114.554 0.051 0.000 2.894 168 T HA 0.499 4.849 4.350 0.000 0.000 0.309 168 T C 0.578 175.316 174.700 0.063 0.000 1.208 168 T CA -0.681 61.460 62.100 0.069 0.000 1.016 168 T CB 1.595 70.535 68.868 0.120 0.000 1.192 168 T HN -0.025 nan 8.240 nan 0.000 0.491 169 N N 1.013 119.749 118.700 0.061 0.000 2.392 169 N HA 0.015 4.755 4.740 0.000 0.000 0.177 169 N C 0.089 175.661 175.510 0.103 0.000 1.066 169 N CA 0.178 53.262 53.050 0.056 0.000 0.895 169 N CB 0.049 38.559 38.487 0.039 0.000 0.988 169 N HN 0.423 nan 8.380 nan 0.000 0.457 170 N N 1.470 120.259 118.700 0.149 0.000 2.892 170 N HA 0.053 4.793 4.740 0.000 0.000 0.300 170 N C -0.724 175.030 175.510 0.406 0.000 1.211 170 N CA 0.272 53.496 53.050 0.291 0.000 1.158 170 N CB 0.216 38.812 38.487 0.181 0.000 1.455 170 N HN -0.079 nan 8.380 nan 0.000 0.524 171 V N -0.218 119.804 119.914 0.181 0.000 2.925 171 V HA 0.856 4.976 4.120 0.000 0.000 0.311 171 V C -0.394 175.361 176.094 -0.566 0.000 1.104 171 V CA -1.150 61.068 62.300 -0.136 0.000 0.954 171 V CB 2.102 33.881 31.823 -0.074 0.000 1.022 171 V HN 0.390 nan 8.190 nan 0.000 0.427 172 A N 2.906 125.147 122.820 -0.967 0.000 2.427 172 A HA 0.907 5.227 4.320 0.000 0.000 0.298 172 A C -1.470 175.703 177.584 -0.686 0.000 1.036 172 A CA -0.531 50.809 52.037 -1.162 0.000 0.701 172 A CB 1.994 19.496 19.000 -2.496 0.000 1.250 172 A HN 0.740 nan 8.150 nan 0.000 0.412 173 V N 1.169 120.897 119.914 -0.311 0.000 2.588 173 V HA 0.797 4.917 4.120 0.000 0.000 0.304 173 V C -0.031 176.130 176.094 0.111 0.000 1.042 173 V CA -0.433 61.843 62.300 -0.040 0.000 0.877 173 V CB 1.937 33.727 31.823 -0.056 0.000 0.996 173 V HN 0.964 nan 8.190 nan 0.000 0.425 174 S N 4.849 120.668 115.700 0.198 0.000 2.547 174 S HA 0.819 5.289 4.470 0.000 0.000 0.281 174 S C -1.192 173.451 174.600 0.072 0.000 1.118 174 S CA -0.441 57.850 58.200 0.151 0.000 0.947 174 S CB 1.045 64.339 63.200 0.156 0.000 1.053 174 S HN 0.557 nan 8.310 nan 0.000 0.482 175 I N 3.279 123.879 120.570 0.049 0.000 2.582 175 I HA 0.438 4.608 4.170 0.000 0.000 0.292 175 I C -1.032 175.102 176.117 0.028 0.000 1.066 175 I CA -0.648 60.672 61.300 0.033 0.000 1.053 175 I CB 2.123 40.146 38.000 0.039 0.000 1.241 175 I HN 0.558 nan 8.210 nan 0.000 0.421 176 D N 5.792 126.200 120.400 0.013 0.000 2.481 176 D HA 0.701 5.341 4.640 0.000 0.000 0.246 176 D C -1.407 174.902 176.300 0.015 0.000 1.109 176 D CA -0.092 53.914 54.000 0.011 0.000 0.845 176 D CB 2.215 43.006 40.800 -0.015 0.000 1.160 176 D HN 0.681 nan 8.370 nan 0.000 0.534 177 A N 2.948 125.793 122.820 0.040 0.000 2.556 177 A HA 0.601 4.921 4.320 0.000 0.000 0.294 177 A C -1.357 176.267 177.584 0.067 0.000 1.091 177 A CA -0.610 51.443 52.037 0.027 0.000 0.704 177 A CB 1.815 20.804 19.000 -0.017 0.000 1.300 177 A HN 0.309 nan 8.150 nan 0.000 0.406 178 V N 2.602 122.512 119.914 -0.006 0.000 2.398 178 V HA 0.350 4.470 4.120 0.000 0.000 0.286 178 V C -0.489 175.542 176.094 -0.105 0.000 1.026 178 V CA -0.406 61.861 62.300 -0.055 0.000 0.868 178 V CB 1.223 32.941 31.823 -0.176 0.000 0.982 178 V HN 0.854 nan 8.190 nan 0.000 0.443 179 H N 5.180 124.153 119.070 -0.162 0.000 2.556 179 H HA 0.211 4.767 4.556 0.000 0.000 0.310 179 H C -0.234 174.992 175.328 -0.169 0.000 1.057 179 H CA -0.212 55.786 56.048 -0.083 0.000 1.264 179 H CB 1.238 30.986 29.762 -0.023 0.000 1.404 179 H HN 0.663 nan 8.280 nan 0.000 0.462 180 Y N 1.072 121.417 120.300 0.075 0.000 2.574 180 Y HA -0.185 4.365 4.550 0.000 0.000 0.294 180 Y C 2.570 178.481 175.900 0.019 0.000 1.142 180 Y CA 0.661 58.785 58.100 0.041 0.000 1.314 180 Y CB -0.127 38.346 38.460 0.021 0.000 0.991 180 Y HN 0.673 nan 8.280 nan 0.000 0.555 181 C N -3.538 115.829 119.300 0.112 0.000 2.500 181 C HA 0.120 4.580 4.460 0.000 0.000 0.273 181 C C 2.007 176.946 174.990 -0.085 0.000 1.428 181 C CA 0.007 58.993 59.018 -0.054 0.000 1.766 181 C CB -1.299 26.387 27.740 -0.089 0.000 1.817 181 C HN 0.256 nan 8.230 nan 0.000 0.543 182 V N 0.754 120.655 119.914 -0.022 0.000 2.788 182 V HA 0.028 4.148 4.120 0.000 0.000 0.241 182 V C 2.766 178.829 176.094 -0.053 0.000 1.083 182 V CA 1.571 63.844 62.300 -0.045 0.000 1.103 182 V CB -0.543 31.251 31.823 -0.048 0.000 0.800 182 V HN 0.505 nan 8.190 nan 0.000 0.476 183 K N 1.132 121.481 120.400 -0.085 0.000 2.021 183 K HA 0.022 4.342 4.320 0.000 0.000 0.205 183 K C 1.676 178.276 176.600 -0.001 0.000 1.047 183 K CA 1.484 57.711 56.287 -0.099 0.000 0.943 183 K CB -0.151 32.168 32.500 -0.302 0.000 0.725 183 K HN 0.396 nan 8.250 nan 0.000 0.439 184 A N 1.130 123.998 122.820 0.081 0.000 2.460 184 A HA 0.177 4.497 4.320 0.000 0.000 0.258 184 A C 0.345 177.964 177.584 0.059 0.000 1.300 184 A CA -0.384 51.724 52.037 0.119 0.000 0.913 184 A CB 0.003 19.146 19.000 0.238 0.000 1.031 184 A HN 0.283 nan 8.150 nan 0.000 0.512 185 R N -2.830 117.680 120.500 0.016 0.000 2.741 185 R HA 0.459 4.799 4.340 0.000 0.000 0.274 185 R C 0.815 177.095 176.300 -0.033 0.000 1.029 185 R CA 0.147 56.239 56.100 -0.013 0.000 0.880 185 R CB -0.032 30.241 30.300 -0.045 0.000 1.264 185 R HN 0.912 nan 8.270 nan 0.000 0.465 186 G N 1.956 110.737 108.800 -0.031 0.000 2.672 186 G HA2 -0.414 3.546 3.960 0.000 0.000 0.332 186 G HA3 -0.414 3.546 3.960 0.000 0.000 0.332 186 G C 0.698 175.590 174.900 -0.012 0.000 1.213 186 G CA 0.866 45.953 45.100 -0.021 0.000 0.980 186 G HN 0.616 nan 8.290 nan 0.000 0.548 187 I N 2.559 123.120 120.570 -0.016 0.000 2.756 187 I HA 0.109 4.279 4.170 0.000 0.000 0.262 187 I C 1.633 177.742 176.117 -0.012 0.000 1.225 187 I CA 1.459 62.752 61.300 -0.012 0.000 1.472 187 I CB -0.449 37.542 38.000 -0.016 0.000 1.094 187 I HN 0.498 nan 8.210 nan 0.000 0.454 188 R N 1.313 121.804 120.500 -0.015 0.000 3.322 188 R HA -0.221 4.119 4.340 0.000 0.000 0.253 188 R C -0.240 176.051 176.300 -0.014 0.000 0.987 188 R CA 0.753 56.847 56.100 -0.009 0.000 0.666 188 R CB -2.216 28.085 30.300 0.002 0.000 1.072 188 R HN 0.441 nan 8.270 nan 0.000 0.447 189 D N -0.011 120.374 120.400 -0.026 0.000 2.336 189 D HA 0.257 4.897 4.640 0.000 0.000 0.249 189 D C 1.019 177.296 176.300 -0.038 0.000 1.213 189 D CA 0.533 54.516 54.000 -0.028 0.000 0.870 189 D CB 1.045 41.826 40.800 -0.032 0.000 1.076 189 D HN 0.351 nan 8.370 nan 0.000 0.483 190 A N 2.927 125.732 122.820 -0.025 0.000 2.066 190 A HA -0.087 4.233 4.320 0.000 0.000 0.218 190 A C 1.820 179.386 177.584 -0.029 0.000 1.157 190 A CA 1.571 53.594 52.037 -0.024 0.000 0.670 190 A CB -0.130 18.868 19.000 -0.002 0.000 0.804 190 A HN 0.627 nan 8.150 nan 0.000 0.453 191 T N -2.628 111.911 114.554 -0.025 0.000 2.990 191 T HA 0.173 4.523 4.350 0.000 0.000 0.250 191 T C 1.080 175.767 174.700 -0.022 0.000 1.041 191 T CA 0.567 62.657 62.100 -0.018 0.000 1.010 191 T CB -0.569 68.294 68.868 -0.008 0.000 1.003 191 T HN 0.503 nan 8.240 nan 0.000 0.499 192 S N 1.277 116.959 115.700 -0.030 0.000 2.614 192 S HA 0.733 5.203 4.470 0.000 0.000 0.265 192 S C -0.116 174.466 174.600 -0.029 0.000 1.303 192 S CA -0.375 57.808 58.200 -0.027 0.000 1.000 192 S CB 1.027 64.209 63.200 -0.031 0.000 0.935 192 S HN 0.999 nan 8.310 nan 0.000 0.551 193 A N 1.028 123.840 122.820 -0.014 0.000 2.574 193 A HA 0.687 5.007 4.320 0.000 0.000 0.297 193 A C -0.455 177.136 177.584 0.012 0.000 1.062 193 A CA -0.885 51.155 52.037 0.005 0.000 0.686 193 A CB 1.324 20.324 19.000 0.001 0.000 1.285 193 A HN 0.813 nan 8.150 nan 0.000 0.403 194 T N 1.909 116.489 114.554 0.043 0.000 2.824 194 T HA 0.666 5.016 4.350 0.000 0.000 0.280 194 T C -0.330 174.398 174.700 0.046 0.000 0.995 194 T CA -0.152 61.967 62.100 0.033 0.000 1.009 194 T CB 1.333 70.216 68.868 0.025 0.000 0.955 194 T HN 0.625 nan 8.240 nan 0.000 0.452 195 T N 3.034 117.605 114.554 0.029 0.000 2.792 195 T HA 0.678 5.028 4.350 0.000 0.000 0.280 195 T C -0.045 174.676 174.700 0.035 0.000 0.990 195 T CA -0.875 61.242 62.100 0.029 0.000 0.960 195 T CB 1.255 70.132 68.868 0.015 0.000 0.939 195 T HN 0.754 nan 8.240 nan 0.000 0.439 196 T N -0.423 114.157 114.554 0.044 0.000 2.893 196 T HA 0.824 5.174 4.350 0.000 0.000 0.293 196 T C -0.392 174.343 174.700 0.058 0.000 1.027 196 T CA -0.960 61.168 62.100 0.047 0.000 0.988 196 T CB 1.819 70.715 68.868 0.046 0.000 1.043 196 T HN 0.655 nan 8.240 nan 0.000 0.461 197 T N -1.030 113.562 114.554 0.064 0.000 2.912 197 T HA 0.728 5.078 4.350 0.000 0.000 0.299 197 T C -0.818 173.912 174.700 0.049 0.000 1.052 197 T CA -0.811 61.342 62.100 0.088 0.000 0.996 197 T CB 1.738 70.695 68.868 0.149 0.000 1.070 197 T HN 0.581 nan 8.240 nan 0.000 0.465 198 S N 2.300 118.009 115.700 0.014 0.000 2.659 198 S HA 0.568 5.038 4.470 0.000 0.000 0.312 198 S C -0.648 173.905 174.600 -0.079 0.000 1.114 198 S CA -0.796 57.389 58.200 -0.025 0.000 1.063 198 S CB 0.451 63.624 63.200 -0.044 0.000 0.996 198 S HN 0.657 nan 8.310 nan 0.000 0.478 199 L N 2.914 124.108 121.223 -0.048 0.000 2.313 199 L HA 0.761 5.101 4.340 0.000 0.000 0.283 199 L C 0.641 177.502 176.870 -0.015 0.000 1.013 199 L CA -0.605 54.196 54.840 -0.066 0.000 0.816 199 L CB 1.686 43.763 42.059 0.030 0.000 1.236 199 L HN 0.729 nan 8.230 nan 0.000 0.419 200 G N 0.742 109.538 108.800 -0.007 0.000 2.473 200 G HA2 0.593 4.553 3.960 0.000 0.000 0.321 200 G HA3 0.593 4.553 3.960 0.000 0.000 0.321 200 G C 0.283 175.273 174.900 0.150 0.000 1.200 200 G CA 0.047 45.177 45.100 0.050 0.000 0.963 200 G HN 0.877 nan 8.290 nan 0.000 0.483 201 G N -0.084 108.768 108.800 0.087 0.000 2.672 201 G HA2 -0.334 3.626 3.960 0.000 0.000 0.324 201 G HA3 -0.334 3.626 3.960 0.000 0.000 0.324 201 G C 1.423 176.339 174.900 0.027 0.000 1.286 201 G CA 0.739 45.877 45.100 0.063 0.000 1.004 201 G HN 1.056 nan 8.290 nan 0.000 0.548 202 L N -0.075 121.117 121.223 -0.051 0.000 2.191 202 L HA 0.002 4.342 4.340 0.000 0.000 0.212 202 L C 2.879 179.623 176.870 -0.210 0.000 1.103 202 L CA 1.425 56.161 54.840 -0.173 0.000 0.769 202 L CB -0.446 41.436 42.059 -0.296 0.000 0.908 202 L HN 0.425 nan 8.230 nan 0.000 0.438 203 F N 0.134 120.041 119.950 -0.071 0.000 2.293 203 F HA -0.197 4.330 4.527 0.000 0.000 0.300 203 F C 2.538 178.303 175.800 -0.058 0.000 1.086 203 F CA 1.250 59.199 58.000 -0.085 0.000 1.375 203 F CB -0.217 38.671 39.000 -0.186 0.000 1.045 203 F HN -0.039 nan 8.300 nan 0.000 0.516 204 K N 0.128 120.596 120.400 0.112 0.000 2.078 204 K HA 0.009 4.329 4.320 0.000 0.000 0.203 204 K C 2.133 178.739 176.600 0.009 0.000 1.043 204 K CA 1.411 57.732 56.287 0.057 0.000 0.960 204 K CB -0.431 32.097 32.500 0.046 0.000 0.761 204 K HN -0.033 nan 8.250 nan 0.000 0.448 205 S N -0.058 115.636 115.700 -0.011 0.000 2.348 205 S HA -0.069 4.401 4.470 0.000 0.000 0.221 205 S C 0.963 175.528 174.600 -0.059 0.000 1.033 205 S CA 1.022 59.203 58.200 -0.033 0.000 1.010 205 S CB -0.396 62.782 63.200 -0.036 0.000 0.891 205 S HN 0.347 nan 8.310 nan 0.000 0.442 206 S N 1.026 116.673 115.700 -0.088 0.000 2.439 206 S HA 0.229 4.699 4.470 0.000 0.000 0.282 206 S C 0.740 175.259 174.600 -0.134 0.000 1.170 206 S CA -0.629 57.506 58.200 -0.107 0.000 1.054 206 S CB 1.153 64.275 63.200 -0.130 0.000 0.956 206 S HN 0.422 nan 8.310 nan 0.000 0.490 207 Q N 4.093 123.800 119.800 -0.155 0.000 2.167 207 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 207 Q C 1.811 177.653 176.000 -0.264 0.000 0.970 207 Q CA 1.923 57.552 55.803 -0.290 0.000 0.855 207 Q CB -0.158 28.423 28.738 -0.262 0.000 0.911 207 Q HN 0.909 nan 8.270 nan 0.000 0.438 208 N N -0.921 117.702 118.700 -0.128 0.000 2.084 208 N HA -0.148 4.592 4.740 0.000 0.000 0.190 208 N C 1.445 176.929 175.510 -0.043 0.000 1.030 208 N CA 2.322 55.338 53.050 -0.057 0.000 0.849 208 N CB -0.305 38.155 38.487 -0.046 0.000 1.012 208 N HN 0.102 nan 8.380 nan 0.000 0.423 209 T N 0.007 114.500 114.554 -0.102 0.000 2.777 209 T HA -0.080 4.270 4.350 0.000 0.000 0.266 209 T C 1.795 176.494 174.700 -0.002 0.000 1.040 209 T CA 0.960 62.974 62.100 -0.144 0.000 1.141 209 T CB -0.290 68.363 68.868 -0.357 0.000 0.868 209 T HN 0.291 nan 8.240 nan 0.000 0.444 210 R N 0.483 120.984 120.500 0.003 0.000 2.094 210 R HA -0.160 4.180 4.340 0.000 0.000 0.239 210 R C 2.158 178.640 176.300 0.304 0.000 1.137 210 R CA 1.946 58.141 56.100 0.157 0.000 0.943 210 R CB -0.398 29.883 30.300 -0.031 0.000 0.850 210 R HN 0.608 nan 8.270 nan 0.000 0.433 211 H N -0.778 118.376 119.070 0.141 0.000 2.495 211 H HA -0.019 4.537 4.556 0.000 0.000 0.287 211 H C 1.822 177.220 175.328 0.117 0.000 1.033 211 H CA 0.817 56.934 56.048 0.116 0.000 1.307 211 H CB 0.276 30.081 29.762 0.072 0.000 1.401 211 H HN 0.471 nan 8.280 nan 0.000 0.555 212 E N 0.448 120.796 120.200 0.246 0.000 2.072 212 E HA -0.148 4.202 4.350 0.000 0.000 0.190 212 E C 1.616 178.353 176.600 0.227 0.000 0.982 212 E CA 0.755 57.268 56.400 0.188 0.000 0.803 212 E CB -0.019 29.768 29.700 0.146 0.000 0.755 212 E HN 0.359 nan 8.360 nan 0.000 0.453 213 F N 1.585 121.646 119.950 0.184 0.000 2.084 213 F HA -0.129 4.398 4.527 0.000 0.000 0.296 213 F C 1.913 177.772 175.800 0.097 0.000 1.111 213 F CA 1.209 59.316 58.000 0.178 0.000 1.224 213 F CB -0.215 38.971 39.000 0.310 0.000 0.991 213 F HN -0.103 nan 8.300 nan 0.000 0.471 214 L N 0.399 121.693 121.223 0.117 0.000 2.042 214 L HA -0.244 4.096 4.340 0.000 0.000 0.210 214 L C 2.750 179.559 176.870 -0.101 0.000 1.076 214 L CA 1.903 56.723 54.840 -0.032 0.000 0.749 214 L CB -0.835 41.323 42.059 0.165 0.000 0.893 214 L HN 0.194 nan 8.230 nan 0.000 0.432 215 R N 0.645 121.136 120.500 -0.015 0.000 2.096 215 R HA -0.164 4.176 4.340 0.000 0.000 0.235 215 R C 2.302 178.580 176.300 -0.037 0.000 1.127 215 R CA 1.409 57.511 56.100 0.003 0.000 0.968 215 R CB -0.243 30.089 30.300 0.054 0.000 0.861 215 R HN 0.304 nan 8.270 nan 0.000 0.440 216 A N 1.135 123.856 122.820 -0.164 0.000 1.933 216 A HA 0.024 4.344 4.320 0.000 0.000 0.218 216 A C 1.016 178.208 177.584 -0.652 0.000 1.175 216 A CA 0.858 52.653 52.037 -0.402 0.000 0.628 216 A CB -0.377 18.451 19.000 -0.286 0.000 0.814 216 A HN 0.171 nan 8.150 nan 0.000 0.444 217 V N 0.217 119.818 119.914 -0.521 0.000 2.694 217 V HA 0.190 4.310 4.120 0.000 0.000 0.306 217 V C 0.835 176.792 176.094 -0.228 0.000 1.054 217 V CA 0.662 62.702 62.300 -0.433 0.000 1.161 217 V CB -0.195 31.376 31.823 -0.421 0.000 0.916 217 V HN 0.844 nan 8.190 nan 0.000 0.490 218 R N 3.295 123.695 120.500 -0.167 0.000 2.288 218 R HA -0.171 4.169 4.340 0.000 0.000 0.345 218 R C -1.274 175.137 176.300 0.184 0.000 1.094 218 R CA 0.554 56.630 56.100 -0.040 0.000 0.897 218 R CB -1.844 28.436 30.300 -0.033 0.000 2.636 218 R HN 0.874 nan 8.270 nan 0.000 0.491 219 H N 3.893 122.915 119.070 -0.081 0.000 2.991 219 H HA 0.279 4.835 4.556 0.000 0.000 0.304 219 H C -0.477 174.841 175.328 -0.017 0.000 1.040 219 H CA -0.638 55.393 56.048 -0.028 0.000 1.410 219 H CB 0.657 30.406 29.762 -0.021 0.000 1.529 219 H HN 0.348 nan 8.280 nan 0.000 0.509 220 H N 3.878 122.985 119.070 0.062 0.000 3.217 220 H HA -0.076 4.480 4.556 0.000 0.000 0.272 220 H C 0.305 175.648 175.328 0.024 0.000 0.929 220 H CA 0.838 56.903 56.048 0.029 0.000 1.425 220 H CB -0.324 29.441 29.762 0.004 0.000 1.505 220 H HN 0.794 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.786 118.700 0.143 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.112 53.050 0.103 0.000 0.885 221 N CB 0.000 38.558 38.487 0.119 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667