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 1fbx_1_D 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 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N 1.435 117.142 115.700 0.012 0.000 5.776 2 S HA 0.344 4.814 4.470 0.000 0.000 0.126 2 S C -0.796 173.814 174.600 0.016 0.000 1.108 2 S CA 0.098 58.306 58.200 0.014 0.000 1.418 2 S CB -0.107 63.097 63.200 0.007 0.000 2.040 2 S HN 0.255 nan 8.310 nan 0.000 0.591 3 L N 1.870 123.095 121.223 0.003 0.000 2.283 3 L HA 0.719 5.059 4.340 0.000 0.000 0.259 3 L C -0.424 176.438 176.870 -0.012 0.000 1.027 3 L CA -0.761 54.076 54.840 -0.004 0.000 0.828 3 L CB 2.026 44.065 42.059 -0.034 0.000 1.380 3 L HN 0.491 nan 8.230 nan 0.000 0.425 4 S N -0.754 114.932 115.700 -0.023 0.000 2.549 4 S HA 0.354 4.824 4.470 0.000 0.000 0.297 4 S C 0.596 175.163 174.600 -0.054 0.000 1.115 4 S CA -0.675 57.511 58.200 -0.022 0.000 1.059 4 S CB 1.950 65.155 63.200 0.008 0.000 1.046 4 S HN 0.650 nan 8.310 nan 0.000 0.506 5 K N 1.517 121.895 120.400 -0.037 0.000 2.049 5 K HA -0.244 4.076 4.320 0.000 0.000 0.219 5 K C 1.832 178.387 176.600 -0.075 0.000 1.056 5 K CA 2.612 58.872 56.287 -0.046 0.000 0.946 5 K CB -0.353 32.133 32.500 -0.025 0.000 0.723 5 K HN 0.718 nan 8.250 nan 0.000 0.453 6 E N 0.117 120.279 120.200 -0.062 0.000 2.058 6 E HA -0.186 4.164 4.350 0.000 0.000 0.194 6 E C 1.920 178.348 176.600 -0.287 0.000 0.997 6 E CA 1.452 57.801 56.400 -0.086 0.000 0.801 6 E CB -0.343 29.378 29.700 0.035 0.000 0.746 6 E HN 0.397 nan 8.360 nan 0.000 0.450 7 A N 1.144 123.729 122.820 -0.392 0.000 1.917 7 A HA -0.193 4.127 4.320 0.000 0.000 0.219 7 A C 2.378 179.673 177.584 -0.482 0.000 1.182 7 A CA 2.282 53.910 52.037 -0.681 0.000 0.633 7 A CB -1.046 17.752 19.000 -0.337 0.000 0.819 7 A HN 0.296 nan 8.150 nan 0.000 0.448 8 A N -0.143 122.510 122.820 -0.278 0.000 1.845 8 A HA -0.075 4.245 4.320 0.000 0.000 0.215 8 A C 2.171 179.641 177.584 -0.190 0.000 1.195 8 A CA 1.535 53.450 52.037 -0.203 0.000 0.616 8 A CB -0.799 18.129 19.000 -0.119 0.000 0.832 8 A HN 0.483 nan 8.150 nan 0.000 0.443 9 L N -0.353 120.776 121.223 -0.157 0.000 2.021 9 L HA -0.255 4.085 4.340 0.000 0.000 0.215 9 L C 2.583 179.381 176.870 -0.120 0.000 1.074 9 L CA 1.721 56.490 54.840 -0.117 0.000 0.760 9 L CB -0.877 41.133 42.059 -0.082 0.000 0.889 9 L HN 0.292 nan 8.230 nan 0.000 0.433 10 V N -0.854 118.965 119.914 -0.159 0.000 2.270 10 V HA -0.314 3.806 4.120 0.000 0.000 0.245 10 V C 2.459 178.517 176.094 -0.059 0.000 1.043 10 V CA 2.136 64.398 62.300 -0.062 0.000 1.014 10 V CB -0.818 30.994 31.823 -0.019 0.000 0.645 10 V HN 0.493 nan 8.190 nan 0.000 0.447 11 H N 0.646 119.496 119.070 -0.368 0.000 2.353 11 H HA -0.195 4.361 4.556 0.000 0.000 0.298 11 H C 2.243 177.455 175.328 -0.194 0.000 1.103 11 H CA 2.382 58.174 56.048 -0.427 0.000 1.293 11 H CB -0.090 29.145 29.762 -0.878 0.000 1.372 11 H HN 0.546 nan 8.280 nan 0.000 0.501 12 E N -0.304 119.706 120.200 -0.316 0.000 2.031 12 E HA -0.170 4.180 4.350 0.000 0.000 0.193 12 E C 2.451 178.933 176.600 -0.198 0.000 0.994 12 E CA 0.926 57.158 56.400 -0.279 0.000 0.800 12 E CB -0.254 29.351 29.700 -0.159 0.000 0.752 12 E HN 0.601 nan 8.360 nan 0.000 0.447 13 A N 1.176 123.922 122.820 -0.124 0.000 1.908 13 A HA -0.203 4.117 4.320 0.000 0.000 0.218 13 A C 2.199 179.746 177.584 -0.062 0.000 1.181 13 A CA 1.248 53.242 52.037 -0.072 0.000 0.627 13 A CB -0.726 18.251 19.000 -0.038 0.000 0.818 13 A HN 0.161 nan 8.150 nan 0.000 0.445 14 L N -0.588 120.606 121.223 -0.048 0.000 2.056 14 L HA -0.153 4.187 4.340 0.000 0.000 0.207 14 L C 2.507 179.348 176.870 -0.049 0.000 1.078 14 L CA 1.142 55.980 54.840 -0.003 0.000 0.749 14 L CB -0.447 41.689 42.059 0.128 0.000 0.901 14 L HN 0.283 nan 8.230 nan 0.000 0.433 15 V N -0.238 119.585 119.914 -0.152 0.000 2.453 15 V HA -0.199 3.921 4.120 0.000 0.000 0.247 15 V C 2.738 178.778 176.094 -0.091 0.000 1.048 15 V CA 1.459 63.676 62.300 -0.137 0.000 1.049 15 V CB -0.862 30.818 31.823 -0.239 0.000 0.672 15 V HN 0.445 nan 8.190 nan 0.000 0.457 16 A N 0.548 123.308 122.820 -0.099 0.000 1.917 16 A HA -0.253 4.067 4.320 0.000 0.000 0.219 16 A C 2.235 179.793 177.584 -0.044 0.000 1.182 16 A CA 2.108 54.105 52.037 -0.067 0.000 0.633 16 A CB -0.440 18.521 19.000 -0.065 0.000 0.819 16 A HN 0.469 nan 8.150 nan 0.000 0.448 17 R N -1.083 119.394 120.500 -0.037 0.000 2.310 17 R HA 0.277 4.617 4.340 0.000 0.000 0.202 17 R C 1.117 177.407 176.300 -0.017 0.000 0.933 17 R CA 0.593 56.679 56.100 -0.024 0.000 1.054 17 R CB -0.533 29.755 30.300 -0.021 0.000 0.985 17 R HN 0.747 nan 8.270 nan 0.000 0.489 18 G N 0.847 109.634 108.800 -0.021 0.000 2.338 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.296 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.296 18 G C 0.264 175.167 174.900 0.005 0.000 1.040 18 G CA 0.285 45.380 45.100 -0.009 0.000 1.004 18 G HN 0.397 nan 8.290 nan 0.000 0.509 19 L N -0.999 120.231 121.223 0.011 0.000 2.858 19 L HA 0.281 4.621 4.340 0.000 0.000 0.251 19 L C 1.190 178.097 176.870 0.063 0.000 1.149 19 L CA -0.434 54.421 54.840 0.024 0.000 0.955 19 L CB 0.194 42.256 42.059 0.005 0.000 1.289 19 L HN 0.191 nan 8.230 nan 0.000 0.542 20 E N 0.912 121.163 120.200 0.085 0.000 2.404 20 E HA 0.075 4.425 4.350 0.000 0.000 0.261 20 E C -0.064 176.613 176.600 0.128 0.000 1.074 20 E CA 0.177 56.673 56.400 0.161 0.000 0.917 20 E CB 1.009 30.827 29.700 0.196 0.000 0.965 20 E HN -0.078 nan 8.360 nan 0.000 0.433 21 T N 3.983 118.627 114.554 0.149 0.000 2.934 21 T HA 0.077 4.427 4.350 0.000 0.000 0.306 21 T C -2.216 172.522 174.700 0.064 0.000 1.042 21 T CA -0.756 61.392 62.100 0.081 0.000 1.145 21 T CB 0.189 69.088 68.868 0.051 0.000 0.982 21 T HN 0.147 nan 8.240 nan 0.000 0.544 22 P HA 0.148 nan 4.420 nan 0.000 0.263 22 P C -0.803 176.505 177.300 0.012 0.000 1.345 22 P CA -0.155 62.960 63.100 0.024 0.000 1.119 22 P CB 0.019 31.727 31.700 0.013 0.000 1.363 23 L N 3.551 124.793 121.223 0.032 0.000 2.335 23 L HA 0.579 4.919 4.340 0.000 0.000 0.268 23 L C 0.932 177.812 176.870 0.017 0.000 1.016 23 L CA -0.844 54.006 54.840 0.017 0.000 0.805 23 L CB 1.064 43.145 42.059 0.037 0.000 1.311 23 L HN 0.236 nan 8.230 nan 0.000 0.456 24 R N -0.200 120.301 120.500 0.002 0.000 2.854 24 R HA 0.599 4.939 4.340 0.000 0.000 0.271 24 R C -2.304 173.993 176.300 -0.005 0.000 0.994 24 R CA -1.592 54.507 56.100 -0.002 0.000 0.945 24 R CB 0.847 31.136 30.300 -0.018 0.000 1.194 24 R HN 0.388 nan 8.270 nan 0.000 0.476 25 P HA 0.107 nan 4.420 nan 0.000 0.269 25 P C -2.130 175.147 177.300 -0.038 0.000 1.215 25 P CA -0.964 62.130 63.100 -0.010 0.000 0.780 25 P CB 0.322 32.018 31.700 -0.006 0.000 0.898 26 P HA -0.022 nan 4.420 nan 0.000 0.247 26 P C 0.461 177.666 177.300 -0.158 0.000 1.225 26 P CA 0.332 63.381 63.100 -0.084 0.000 0.768 26 P CB 0.032 31.702 31.700 -0.050 0.000 1.020 27 V N -2.071 117.776 119.914 -0.111 0.000 0.675 27 V HA -0.341 3.779 4.120 0.000 0.000 0.092 27 V C 0.843 176.899 176.094 -0.064 0.000 1.025 27 V CA 2.368 64.598 62.300 -0.117 0.000 3.149 27 V CB -2.054 29.634 31.823 -0.226 0.000 0.326 27 V HN 0.497 nan 8.190 nan 0.000 0.296 28 H N 0.747 119.826 119.070 0.016 0.000 2.621 28 H HA 0.732 5.288 4.556 0.000 0.000 0.360 28 H C -0.433 174.905 175.328 0.017 0.000 1.163 28 H CA -0.970 55.087 56.048 0.016 0.000 1.194 28 H CB 0.633 30.404 29.762 0.015 0.000 1.649 28 H HN 0.564 nan 8.280 nan 0.000 0.532 29 E N 2.027 122.362 120.200 0.225 0.000 1.939 29 E HA 0.007 4.357 4.350 0.000 0.000 0.259 29 E C -0.523 176.200 176.600 0.204 0.000 1.259 29 E CA 0.030 56.523 56.400 0.154 0.000 0.971 29 E CB 0.076 29.830 29.700 0.091 0.000 1.055 29 E HN 0.483 nan 8.360 nan 0.000 0.420 30 M N 3.197 122.922 119.600 0.208 0.000 2.129 30 M HA 0.141 4.621 4.480 0.000 0.000 0.348 30 M C -0.314 176.047 176.300 0.101 0.000 1.116 30 M CA -0.704 54.707 55.300 0.185 0.000 1.022 30 M CB 0.834 33.572 32.600 0.229 0.000 1.599 30 M HN 0.205 nan 8.290 nan 0.000 0.449 31 D N 2.749 123.198 120.400 0.081 0.000 2.474 31 D HA -0.084 4.556 4.640 0.000 0.000 0.232 31 D C 0.565 176.902 176.300 0.062 0.000 1.177 31 D CA 0.779 54.816 54.000 0.061 0.000 0.876 31 D CB 0.797 41.627 40.800 0.051 0.000 1.208 31 D HN 0.657 nan 8.370 nan 0.000 0.464 32 N N 0.996 119.728 118.700 0.054 0.000 2.376 32 N HA -0.036 4.704 4.740 0.000 0.000 0.177 32 N C 0.881 176.427 175.510 0.061 0.000 1.024 32 N CA 0.491 53.574 53.050 0.055 0.000 0.893 32 N CB 0.122 38.638 38.487 0.047 0.000 0.980 32 N HN 0.476 nan 8.380 nan 0.000 0.439 33 E N -1.018 119.217 120.200 0.059 0.000 2.285 33 E HA 0.005 4.355 4.350 0.000 0.000 0.194 33 E C 1.384 178.026 176.600 0.070 0.000 0.997 33 E CA 0.870 57.311 56.400 0.068 0.000 0.845 33 E CB 0.137 29.872 29.700 0.058 0.000 0.782 33 E HN 0.245 nan 8.360 nan 0.000 0.491 34 T N 0.382 114.974 114.554 0.064 0.000 2.732 34 T HA -0.056 4.294 4.350 0.000 0.000 0.261 34 T C 1.745 176.491 174.700 0.076 0.000 1.040 34 T CA 0.666 62.804 62.100 0.064 0.000 1.145 34 T CB -0.085 68.822 68.868 0.064 0.000 0.866 34 T HN 0.074 nan 8.240 nan 0.000 0.427 35 R N 1.170 121.720 120.500 0.082 0.000 2.103 35 R HA -0.102 4.238 4.340 0.000 0.000 0.242 35 R C 2.513 178.871 176.300 0.097 0.000 1.142 35 R CA 1.386 57.541 56.100 0.092 0.000 0.960 35 R CB -0.204 30.147 30.300 0.085 0.000 0.858 35 R HN 0.394 nan 8.270 nan 0.000 0.439 36 K N 0.100 120.551 120.400 0.086 0.000 2.097 36 K HA -0.094 4.226 4.320 0.000 0.000 0.205 36 K C 2.349 179.007 176.600 0.096 0.000 1.050 36 K CA 1.710 58.044 56.287 0.077 0.000 0.938 36 K CB -0.055 32.478 32.500 0.054 0.000 0.718 36 K HN 0.217 nan 8.250 nan 0.000 0.442 37 S N 1.373 117.135 115.700 0.104 0.000 2.371 37 S HA -0.067 4.403 4.470 0.000 0.000 0.224 37 S C 2.100 176.734 174.600 0.057 0.000 1.029 37 S CA 0.586 58.843 58.200 0.095 0.000 0.978 37 S CB -0.591 62.648 63.200 0.066 0.000 0.833 37 S HN 0.152 nan 8.310 nan 0.000 0.466 38 L N 1.165 122.422 121.223 0.056 0.000 1.990 38 L HA -0.109 4.231 4.340 0.000 0.000 0.213 38 L C 2.704 179.617 176.870 0.071 0.000 1.072 38 L CA 1.756 56.617 54.840 0.035 0.000 0.755 38 L CB -0.801 41.310 42.059 0.086 0.000 0.889 38 L HN 0.327 nan 8.230 nan 0.000 0.432 39 I N -0.040 120.618 120.570 0.147 0.000 2.264 39 I HA -0.287 3.883 4.170 0.000 0.000 0.248 39 I C 2.765 178.960 176.117 0.131 0.000 1.111 39 I CA 1.196 62.615 61.300 0.199 0.000 1.382 39 I CB -0.553 37.562 38.000 0.192 0.000 1.060 39 I HN 0.231 nan 8.210 nan 0.000 0.418 40 A N 1.054 123.920 122.820 0.077 0.000 1.969 40 A HA -0.038 4.282 4.320 0.000 0.000 0.218 40 A C 2.442 180.049 177.584 0.038 0.000 1.169 40 A CA 1.556 53.628 52.037 0.058 0.000 0.635 40 A CB -1.205 17.857 19.000 0.103 0.000 0.810 40 A HN 0.451 nan 8.150 nan 0.000 0.445 41 G N -0.889 107.906 108.800 -0.009 0.000 2.459 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 41 G C 1.508 176.360 174.900 -0.080 0.000 1.183 41 G CA 1.132 46.179 45.100 -0.087 0.000 0.776 41 G HN 0.649 nan 8.290 nan 0.000 0.552 42 H N -0.344 118.752 119.070 0.045 0.000 2.387 42 H HA 0.016 4.572 4.556 0.000 0.000 0.299 42 H C 2.732 178.084 175.328 0.041 0.000 1.090 42 H CA 1.257 57.332 56.048 0.044 0.000 1.332 42 H CB -0.169 29.626 29.762 0.055 0.000 1.386 42 H HN 0.187 nan 8.280 nan 0.000 0.516 43 M N 0.228 119.919 119.600 0.152 0.000 2.279 43 M HA -0.099 4.381 4.480 0.000 0.000 0.264 43 M C 2.130 178.464 176.300 0.057 0.000 1.062 43 M CA 0.992 56.345 55.300 0.088 0.000 1.099 43 M CB -0.987 31.635 32.600 0.037 0.000 1.394 43 M HN 0.138 nan 8.290 nan 0.000 0.426 44 T N 0.234 114.815 114.554 0.045 0.000 2.777 44 T HA -0.100 4.250 4.350 0.000 0.000 0.266 44 T C 1.750 176.471 174.700 0.034 0.000 1.040 44 T CA 0.996 63.113 62.100 0.029 0.000 1.141 44 T CB 0.031 68.908 68.868 0.015 0.000 0.868 44 T HN 0.309 nan 8.240 nan 0.000 0.444 45 E N 1.072 121.301 120.200 0.047 0.000 2.031 45 E HA -0.051 4.299 4.350 0.000 0.000 0.193 45 E C 2.301 178.933 176.600 0.053 0.000 0.994 45 E CA 0.901 57.333 56.400 0.053 0.000 0.800 45 E CB -0.471 29.278 29.700 0.081 0.000 0.752 45 E HN 0.495 nan 8.360 nan 0.000 0.447 46 I N 0.848 121.458 120.570 0.066 0.000 2.163 46 I HA -0.306 3.864 4.170 0.000 0.000 0.243 46 I C 2.658 178.799 176.117 0.040 0.000 1.085 46 I CA 1.177 62.509 61.300 0.054 0.000 1.347 46 I CB -0.318 37.719 38.000 0.062 0.000 1.044 46 I HN 0.102 nan 8.210 nan 0.000 0.408 47 M N -0.335 119.287 119.600 0.037 0.000 2.267 47 M HA -0.247 4.233 4.480 0.000 0.000 0.263 47 M C 2.217 178.530 176.300 0.022 0.000 1.063 47 M CA 1.715 57.031 55.300 0.027 0.000 1.090 47 M CB -0.328 32.285 32.600 0.021 0.000 1.392 47 M HN 0.328 nan 8.290 nan 0.000 0.422 48 Q N -0.021 119.793 119.800 0.023 0.000 2.212 48 Q HA -0.011 4.329 4.340 0.000 0.000 0.199 48 Q C 1.871 177.883 176.000 0.019 0.000 0.950 48 Q CA 0.877 56.691 55.803 0.019 0.000 0.863 48 Q CB -0.005 28.743 28.738 0.018 0.000 0.944 48 Q HN 0.511 nan 8.270 nan 0.000 0.465 49 L N 0.562 121.799 121.223 0.023 0.000 2.549 49 L HA -0.101 4.239 4.340 0.000 0.000 0.229 49 L C 1.711 178.593 176.870 0.019 0.000 1.158 49 L CA 0.597 55.450 54.840 0.021 0.000 0.842 49 L CB -0.046 42.028 42.059 0.024 0.000 0.952 49 L HN 0.194 nan 8.230 nan 0.000 0.452 50 L N -0.905 120.330 121.223 0.020 0.000 2.585 50 L HA 0.153 4.493 4.340 0.000 0.000 0.226 50 L C 0.441 177.320 176.870 0.015 0.000 1.113 50 L CA -0.084 54.767 54.840 0.019 0.000 0.876 50 L CB 0.054 42.126 42.059 0.021 0.000 1.072 50 L HN 0.325 nan 8.230 nan 0.000 0.468 51 N N -0.030 118.679 118.700 0.014 0.000 2.882 51 N HA -0.134 4.606 4.740 0.000 0.000 0.249 51 N C -0.246 175.270 175.510 0.010 0.000 1.079 51 N CA 0.600 53.656 53.050 0.011 0.000 0.800 51 N CB -1.705 36.788 38.487 0.010 0.000 1.124 51 N HN 0.218 nan 8.380 nan 0.000 0.557 52 L N 0.609 121.838 121.223 0.011 0.000 2.436 52 L HA 0.229 4.569 4.340 0.000 0.000 0.265 52 L C 0.922 177.796 176.870 0.008 0.000 1.168 52 L CA -0.255 54.590 54.840 0.009 0.000 0.815 52 L CB 0.460 42.525 42.059 0.010 0.000 1.109 52 L HN -0.020 nan 8.230 nan 0.000 0.462 53 D N 1.827 122.231 120.400 0.006 0.000 2.456 53 D HA 0.170 4.810 4.640 0.000 0.000 0.219 53 D C 0.872 177.174 176.300 0.004 0.000 1.126 53 D CA -0.101 53.902 54.000 0.004 0.000 0.890 53 D CB 0.628 41.430 40.800 0.003 0.000 1.025 53 D HN 0.379 nan 8.370 nan 0.000 0.511 54 L N 2.692 123.918 121.223 0.004 0.000 2.549 54 L HA -0.083 4.257 4.340 0.000 0.000 0.230 54 L C 2.132 179.003 176.870 0.001 0.000 1.162 54 L CA 0.680 55.522 54.840 0.004 0.000 0.834 54 L CB -0.220 41.842 42.059 0.005 0.000 0.947 54 L HN 0.480 nan 8.230 nan 0.000 0.452 55 A N -0.744 122.077 122.820 0.001 0.000 2.066 55 A HA -0.164 4.156 4.320 0.000 0.000 0.218 55 A C 0.892 178.475 177.584 -0.001 0.000 1.157 55 A CA 0.355 52.391 52.037 -0.001 0.000 0.670 55 A CB -0.426 18.573 19.000 -0.001 0.000 0.804 55 A HN 0.364 nan 8.150 nan 0.000 0.453 56 D N 0.438 120.837 120.400 -0.001 0.000 2.488 56 D HA 0.032 4.672 4.640 0.000 0.000 0.238 56 D C 1.173 177.471 176.300 -0.002 0.000 1.138 56 D CA 0.679 54.679 54.000 -0.001 0.000 0.873 56 D CB 0.609 41.409 40.800 -0.001 0.000 1.183 56 D HN 0.388 nan 8.370 nan 0.000 0.458 57 D N 1.465 121.863 120.400 -0.003 0.000 2.190 57 D HA -0.214 4.426 4.640 0.000 0.000 0.200 57 D C 1.478 177.776 176.300 -0.004 0.000 0.992 57 D CA 1.263 55.261 54.000 -0.004 0.000 0.854 57 D CB -0.317 40.481 40.800 -0.004 0.000 0.936 57 D HN 0.246 nan 8.370 nan 0.000 0.462 58 S N -1.020 114.678 115.700 -0.003 0.000 2.439 58 S HA 0.126 4.596 4.470 0.000 0.000 0.224 58 S C 2.089 176.686 174.600 -0.004 0.000 1.029 58 S CA -0.090 58.107 58.200 -0.004 0.000 0.946 58 S CB -0.124 63.072 63.200 -0.005 0.000 0.797 58 S HN 0.265 nan 8.310 nan 0.000 0.504 59 L N 0.970 122.192 121.223 -0.002 0.000 2.162 59 L HA 0.109 4.449 4.340 0.000 0.000 0.205 59 L C 2.567 179.438 176.870 0.001 0.000 1.086 59 L CA 0.903 55.742 54.840 -0.001 0.000 0.778 59 L CB -0.499 41.560 42.059 0.000 0.000 0.928 59 L HN 0.413 nan 8.230 nan 0.000 0.446 60 M N 0.135 119.736 119.600 0.002 0.000 2.124 60 M HA -0.295 4.185 4.480 0.000 0.000 0.253 60 M C 1.717 178.023 176.300 0.010 0.000 1.077 60 M CA 1.940 57.242 55.300 0.003 0.000 1.085 60 M CB -0.049 32.551 32.600 -0.001 0.000 1.320 60 M HN 0.155 nan 8.290 nan 0.000 0.404 61 E N -0.666 119.541 120.200 0.012 0.000 2.489 61 E HA -0.011 4.339 4.350 0.000 0.000 0.193 61 E C 1.754 178.374 176.600 0.034 0.000 1.057 61 E CA 0.759 57.178 56.400 0.031 0.000 0.866 61 E CB -0.112 29.604 29.700 0.027 0.000 0.916 61 E HN 0.584 nan 8.360 nan 0.000 0.500 62 T N 1.408 115.968 114.554 0.009 0.000 2.746 62 T HA -0.101 4.249 4.350 0.000 0.000 0.267 62 T C -0.900 173.783 174.700 -0.028 0.000 1.039 62 T CA 1.109 63.200 62.100 -0.015 0.000 1.142 62 T CB -0.938 67.918 68.868 -0.019 0.000 0.866 62 T HN 0.160 nan 8.240 nan 0.000 0.444 63 P HA -0.110 nan 4.420 nan 0.000 0.216 63 P C 1.114 178.409 177.300 -0.008 0.000 1.150 63 P CA 1.191 64.288 63.100 -0.005 0.000 0.837 63 P CB -0.013 31.703 31.700 0.027 0.000 0.786 64 H N -0.748 118.296 119.070 -0.044 0.000 2.436 64 H HA 0.107 4.663 4.556 0.000 0.000 0.294 64 H C 2.023 177.316 175.328 -0.058 0.000 1.048 64 H CA 1.281 57.305 56.048 -0.040 0.000 1.353 64 H CB -0.025 29.721 29.762 -0.027 0.000 1.414 64 H HN -0.118 nan 8.280 nan 0.000 0.536 65 R N -0.285 120.144 120.500 -0.119 0.000 2.075 65 R HA -0.037 4.303 4.340 0.000 0.000 0.232 65 R C 2.310 178.472 176.300 -0.230 0.000 1.126 65 R CA 1.530 57.536 56.100 -0.155 0.000 0.963 65 R CB -0.154 30.098 30.300 -0.081 0.000 0.858 65 R HN 0.356 nan 8.270 nan 0.000 0.435 66 I N 0.576 121.000 120.570 -0.244 0.000 2.361 66 I HA -0.261 3.909 4.170 0.000 0.000 0.251 66 I C 2.515 178.331 176.117 -0.501 0.000 1.133 66 I CA 1.115 62.171 61.300 -0.406 0.000 1.413 66 I CB -0.331 37.431 38.000 -0.396 0.000 1.073 66 I HN 0.213 nan 8.210 nan 0.000 0.424 67 A N 0.596 123.216 122.820 -0.333 0.000 1.898 67 A HA -0.239 4.081 4.320 0.000 0.000 0.216 67 A C 2.396 179.869 177.584 -0.186 0.000 1.181 67 A CA 1.692 53.595 52.037 -0.224 0.000 0.620 67 A CB -0.432 18.461 19.000 -0.178 0.000 0.819 67 A HN 0.320 nan 8.150 nan 0.000 0.442 68 K N -0.821 119.402 120.400 -0.295 0.000 2.097 68 K HA -0.082 4.238 4.320 0.000 0.000 0.205 68 K C 2.137 178.670 176.600 -0.111 0.000 1.050 68 K CA 1.404 57.575 56.287 -0.195 0.000 0.938 68 K CB -0.233 32.132 32.500 -0.226 0.000 0.718 68 K HN 0.546 nan 8.250 nan 0.000 0.442 69 M N -0.062 119.449 119.600 -0.149 0.000 2.080 69 M HA -0.226 4.254 4.480 0.000 0.000 0.260 69 M C 1.485 177.767 176.300 -0.029 0.000 1.068 69 M CA 1.648 56.877 55.300 -0.118 0.000 1.109 69 M CB -0.182 32.316 32.600 -0.169 0.000 1.342 69 M HN 0.123 nan 8.290 nan 0.000 0.405 70 Y N 0.250 120.477 120.300 -0.121 0.000 2.114 70 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 70 Y C 2.587 178.540 175.900 0.089 0.000 1.143 70 Y CA 1.478 59.560 58.100 -0.031 0.000 1.135 70 Y CB -1.394 37.191 38.460 0.207 0.000 0.980 70 Y HN 0.108 nan 8.280 nan 0.000 0.499 71 V N -0.081 119.968 119.914 0.224 0.000 2.346 71 V HA -0.186 3.934 4.120 0.000 0.000 0.244 71 V C 1.791 177.922 176.094 0.062 0.000 1.037 71 V CA 2.048 64.430 62.300 0.138 0.000 1.029 71 V CB -0.474 31.406 31.823 0.095 0.000 0.663 71 V HN 0.226 nan 8.190 nan 0.000 0.454 72 D N -0.831 119.581 120.400 0.021 0.000 2.249 72 D HA 0.006 4.646 4.640 0.000 0.000 0.205 72 D C 1.804 178.085 176.300 -0.032 0.000 0.962 72 D CA 0.724 54.720 54.000 -0.006 0.000 0.860 72 D CB 0.440 41.230 40.800 -0.017 0.000 0.955 72 D HN 0.602 nan 8.370 nan 0.000 0.505 73 E N 0.114 120.280 120.200 -0.057 0.000 2.831 73 E HA 0.165 4.515 4.350 0.000 0.000 0.254 73 E C 2.035 178.537 176.600 -0.163 0.000 1.015 73 E CA -0.299 56.041 56.400 -0.100 0.000 1.016 73 E CB 0.005 29.640 29.700 -0.108 0.000 2.665 73 E HN 0.050 nan 8.360 nan 0.000 0.583 74 I N -0.550 119.854 120.570 -0.276 0.000 2.800 74 I HA -0.133 4.037 4.170 0.000 0.000 0.266 74 I C 0.662 176.477 176.117 -0.504 0.000 1.249 74 I CA 1.405 62.438 61.300 -0.446 0.000 1.458 74 I CB -0.041 37.593 38.000 -0.610 0.000 1.093 74 I HN 0.028 nan 8.210 nan 0.000 0.466 75 F N 0.986 120.844 119.950 -0.153 0.000 2.724 75 F HA 0.248 4.775 4.527 0.000 0.000 0.310 75 F C 2.295 177.969 175.800 -0.211 0.000 1.107 75 F CA -0.216 57.655 58.000 -0.215 0.000 1.218 75 F CB -0.462 38.406 39.000 -0.221 0.000 1.042 75 F HN 0.110 nan 8.300 nan 0.000 0.540 76 S N -0.650 115.026 115.700 -0.040 0.000 2.493 76 S HA -0.119 4.351 4.470 0.000 0.000 0.243 76 S C 2.183 176.656 174.600 -0.212 0.000 0.991 76 S CA 1.154 59.306 58.200 -0.078 0.000 0.957 76 S CB -0.842 62.324 63.200 -0.057 0.000 0.756 76 S HN 0.372 nan 8.310 nan 0.000 0.521 77 G N 0.877 109.436 108.800 -0.403 0.000 2.848 77 G HA2 0.219 4.179 3.960 0.000 0.000 0.208 77 G HA3 0.219 4.179 3.960 0.000 0.000 0.208 77 G C 1.105 175.490 174.900 -0.858 0.000 1.152 77 G CA 0.094 44.599 45.100 -0.991 0.000 0.789 77 G HN 0.559 nan 8.290 nan 0.000 0.531 78 L N -0.253 120.721 121.223 -0.415 0.000 2.509 78 L HA 0.189 4.529 4.340 0.000 0.000 0.222 78 L C 0.448 177.189 176.870 -0.216 0.000 1.123 78 L CA 0.113 54.778 54.840 -0.291 0.000 0.856 78 L CB 0.291 42.239 42.059 -0.184 0.000 0.985 78 L HN 0.039 nan 8.230 nan 0.000 0.456 79 D N -0.931 119.363 120.400 -0.177 0.000 2.427 79 D HA 0.056 4.696 4.640 0.000 0.000 0.226 79 D C 0.494 176.814 176.300 0.032 0.000 1.076 79 D CA -0.570 53.406 54.000 -0.041 0.000 0.849 79 D CB 0.884 41.684 40.800 -0.000 0.000 1.052 79 D HN 0.009 nan 8.370 nan 0.000 0.515 80 Y N 2.222 122.588 120.300 0.111 0.000 2.716 80 Y HA -0.079 4.471 4.550 0.000 0.000 0.302 80 Y C 2.287 178.255 175.900 0.112 0.000 1.160 80 Y CA 0.831 59.033 58.100 0.170 0.000 1.362 80 Y CB -0.156 38.290 38.460 -0.024 0.000 0.988 80 Y HN 0.588 nan 8.280 nan 0.000 0.546 81 A N 0.095 123.023 122.820 0.181 0.000 2.067 81 A HA -0.162 4.158 4.320 0.000 0.000 0.219 81 A C 1.883 179.544 177.584 0.128 0.000 1.158 81 A CA 1.471 53.581 52.037 0.123 0.000 0.661 81 A CB -0.316 18.732 19.000 0.080 0.000 0.801 81 A HN 0.383 nan 8.150 nan 0.000 0.452 82 N N -1.163 117.640 118.700 0.171 0.000 2.398 82 N HA 0.078 4.818 4.740 0.000 0.000 0.188 82 N C -0.027 175.563 175.510 0.134 0.000 1.122 82 N CA -0.151 53.000 53.050 0.168 0.000 0.866 82 N CB -0.243 38.356 38.487 0.188 0.000 0.970 82 N HN 0.453 nan 8.380 nan 0.000 0.462 83 F N 3.859 123.705 119.950 -0.173 0.000 2.628 83 F HA 0.026 4.553 4.527 0.000 0.000 0.362 83 F C -1.492 174.103 175.800 -0.341 0.000 1.148 83 F CA -1.320 56.281 58.000 -0.664 0.000 1.352 83 F CB 0.325 39.035 39.000 -0.483 0.000 1.081 83 F HN 0.041 nan 8.300 nan 0.000 0.605 84 P HA 0.140 nan 4.420 nan 0.000 0.277 84 P C -1.571 175.636 177.300 -0.156 0.000 1.240 84 P CA -0.534 62.349 63.100 -0.362 0.000 0.798 84 P CB 0.807 32.251 31.700 -0.427 0.000 0.979 85 K N 1.641 122.000 120.400 -0.068 0.000 2.350 85 K HA 0.338 4.658 4.320 0.000 0.000 0.279 85 K C 0.181 176.769 176.600 -0.020 0.000 1.027 85 K CA -0.323 55.960 56.287 -0.007 0.000 0.969 85 K CB 0.280 32.777 32.500 -0.005 0.000 0.954 85 K HN 0.357 nan 8.250 nan 0.000 0.474 86 I N 2.225 122.805 120.570 0.017 0.000 2.493 86 I HA 0.244 4.414 4.170 0.000 0.000 0.298 86 I C 0.394 176.516 176.117 0.008 0.000 0.998 86 I CA -0.584 60.721 61.300 0.009 0.000 1.137 86 I CB 1.356 39.383 38.000 0.044 0.000 1.310 86 I HN 0.708 nan 8.210 nan 0.000 0.445 87 T N 4.432 118.986 114.554 0.001 0.000 2.886 87 T HA 0.845 5.195 4.350 0.000 0.000 0.292 87 T C -0.835 173.869 174.700 0.006 0.000 1.012 87 T CA -0.721 61.382 62.100 0.005 0.000 0.982 87 T CB 1.729 70.599 68.868 0.004 0.000 1.018 87 T HN 0.339 nan 8.240 nan 0.000 0.451 88 L N 3.854 125.083 121.223 0.010 0.000 2.476 88 L HA 0.598 4.938 4.340 0.000 0.000 0.269 88 L C -0.135 176.748 176.870 0.021 0.000 0.965 88 L CA -1.094 53.754 54.840 0.014 0.000 0.845 88 L CB 1.940 44.004 42.059 0.008 0.000 1.259 88 L HN 0.803 nan 8.230 nan 0.000 0.403 89 I N -1.504 119.084 120.570 0.030 0.000 2.664 89 I HA 0.492 4.662 4.170 0.000 0.000 0.308 89 I C 0.138 176.276 176.117 0.035 0.000 0.984 89 I CA -0.592 60.726 61.300 0.030 0.000 1.213 89 I CB 1.478 39.496 38.000 0.031 0.000 1.379 89 I HN 0.662 nan 8.210 nan 0.000 0.501 90 E N 3.260 123.477 120.200 0.030 0.000 2.392 90 E HA -0.060 4.290 4.350 0.000 0.000 0.264 90 E C -0.142 176.480 176.600 0.036 0.000 1.024 90 E CA -0.317 56.102 56.400 0.031 0.000 0.903 90 E CB 0.610 30.324 29.700 0.023 0.000 0.963 90 E HN 0.651 nan 8.360 nan 0.000 0.432 91 N N 3.845 122.570 118.700 0.042 0.000 3.127 91 N HA -0.029 4.711 4.740 0.000 0.000 0.317 91 N C 0.114 175.642 175.510 0.030 0.000 1.242 91 N CA 0.303 53.379 53.050 0.043 0.000 1.203 91 N CB 0.020 38.537 38.487 0.051 0.000 1.462 91 N HN 0.398 nan 8.380 nan 0.000 0.546 92 K N 0.263 120.678 120.400 0.026 0.000 2.288 92 K HA -0.026 4.294 4.320 0.000 0.000 0.201 92 K C 1.218 177.828 176.600 0.017 0.000 1.048 92 K CA 0.980 57.279 56.287 0.019 0.000 0.956 92 K CB 0.138 32.648 32.500 0.017 0.000 0.746 92 K HN 0.328 nan 8.250 nan 0.000 0.461 93 M N 0.846 120.458 119.600 0.019 0.000 2.630 93 M HA -0.004 4.476 4.480 0.000 0.000 0.254 93 M C -0.185 176.123 176.300 0.012 0.000 1.092 93 M CA 0.911 56.220 55.300 0.015 0.000 1.087 93 M CB -0.351 32.259 32.600 0.016 0.000 1.453 93 M HN -0.079 nan 8.290 nan 0.000 0.509 94 K N 0.005 120.414 120.400 0.015 0.000 3.257 94 K HA -0.129 4.191 4.320 0.000 0.000 0.270 94 K C -0.900 175.704 176.600 0.007 0.000 0.984 94 K CA -0.185 56.109 56.287 0.012 0.000 0.739 94 K CB -2.251 30.254 32.500 0.008 0.000 1.351 94 K HN 0.175 nan 8.250 nan 0.000 0.463 95 V N 2.030 121.949 119.914 0.008 0.000 2.572 95 V HA 0.009 4.129 4.120 0.000 0.000 0.291 95 V C 1.262 177.351 176.094 -0.009 0.000 1.039 95 V CA 0.880 63.177 62.300 -0.005 0.000 1.055 95 V CB 1.142 32.958 31.823 -0.012 0.000 0.969 95 V HN 0.552 nan 8.190 nan 0.000 0.482 96 D N 1.974 122.363 120.400 -0.018 0.000 2.539 96 D HA 0.129 4.769 4.640 0.000 0.000 0.232 96 D C 0.236 176.515 176.300 -0.036 0.000 1.256 96 D CA -0.231 53.756 54.000 -0.022 0.000 0.810 96 D CB 0.669 41.460 40.800 -0.016 0.000 1.090 96 D HN 0.416 nan 8.370 nan 0.000 0.519 97 E N 0.755 120.932 120.200 -0.038 0.000 2.264 97 E HA 0.380 4.730 4.350 0.000 0.000 0.260 97 E C 0.463 177.033 176.600 -0.049 0.000 0.961 97 E CA -0.783 55.595 56.400 -0.037 0.000 0.834 97 E CB 2.155 31.844 29.700 -0.019 0.000 1.230 97 E HN 0.258 nan 8.360 nan 0.000 0.412 98 M N -0.547 119.044 119.600 -0.015 0.000 2.242 98 M HA 0.376 4.856 4.480 0.000 0.000 0.344 98 M C -0.403 175.869 176.300 -0.047 0.000 1.140 98 M CA -0.502 54.800 55.300 0.003 0.000 1.160 98 M CB 0.500 33.219 32.600 0.199 0.000 1.491 98 M HN -0.076 nan 8.290 nan 0.000 0.459 99 V N 2.610 122.413 119.914 -0.185 0.000 2.483 99 V HA 0.532 4.652 4.120 0.000 0.000 0.295 99 V C -0.032 176.037 176.094 -0.042 0.000 1.035 99 V CA -0.361 61.845 62.300 -0.157 0.000 0.896 99 V CB 1.844 33.481 31.823 -0.311 0.000 0.986 99 V HN 1.049 nan 8.190 nan 0.000 0.447 100 T N 3.647 118.226 114.554 0.043 0.000 2.876 100 T HA 0.600 4.950 4.350 0.000 0.000 0.289 100 T C -0.730 174.030 174.700 0.099 0.000 1.014 100 T CA -0.474 61.690 62.100 0.108 0.000 0.986 100 T CB 1.886 70.843 68.868 0.149 0.000 1.021 100 T HN 0.307 nan 8.240 nan 0.000 0.458 101 V N 4.354 124.340 119.914 0.120 0.000 2.349 101 V HA 0.435 4.555 4.120 0.000 0.000 0.284 101 V C 0.216 176.371 176.094 0.102 0.000 1.014 101 V CA -0.964 61.395 62.300 0.097 0.000 0.826 101 V CB 0.871 32.754 31.823 0.099 0.000 1.009 101 V HN 0.805 nan 8.190 nan 0.000 0.431 102 R N 2.376 122.929 120.500 0.089 0.000 2.643 102 R HA 0.598 4.938 4.340 0.000 0.000 0.272 102 R C -0.570 175.773 176.300 0.072 0.000 0.995 102 R CA -0.746 55.419 56.100 0.108 0.000 1.032 102 R CB 0.756 31.156 30.300 0.166 0.000 1.126 102 R HN 0.504 nan 8.270 nan 0.000 0.505 103 D N 0.679 121.123 120.400 0.073 0.000 2.686 103 D HA -0.167 4.473 4.640 0.000 0.000 0.235 103 D C -0.362 175.953 176.300 0.025 0.000 1.160 103 D CA 0.967 54.991 54.000 0.040 0.000 0.645 103 D CB -0.983 39.835 40.800 0.030 0.000 1.039 103 D HN 0.522 nan 8.370 nan 0.000 0.423 104 I N 0.779 121.369 120.570 0.033 0.000 2.517 104 I HA -0.050 4.120 4.170 0.000 0.000 0.285 104 I C 1.383 177.510 176.117 0.016 0.000 1.106 104 I CA 0.350 61.666 61.300 0.027 0.000 1.402 104 I CB 0.607 38.630 38.000 0.038 0.000 1.399 104 I HN -0.175 nan 8.210 nan 0.000 0.535 105 T N 7.897 122.455 114.554 0.006 0.000 2.928 105 T HA 0.282 4.632 4.350 0.000 0.000 0.305 105 T C -0.281 174.419 174.700 0.001 0.000 1.035 105 T CA 0.216 62.315 62.100 -0.002 0.000 1.145 105 T CB 0.248 69.111 68.868 -0.009 0.000 0.963 105 T HN 0.371 nan 8.240 nan 0.000 0.545 106 L N 4.275 125.496 121.223 -0.002 0.000 2.528 106 L HA 0.506 4.846 4.340 0.000 0.000 0.267 106 L C -0.601 176.260 176.870 -0.015 0.000 0.961 106 L CA -0.474 54.364 54.840 -0.003 0.000 0.866 106 L CB 1.677 43.741 42.059 0.010 0.000 1.248 106 L HN 0.735 nan 8.230 nan 0.000 0.404 107 T N 0.638 115.174 114.554 -0.029 0.000 2.812 107 T HA 0.714 5.064 4.350 0.000 0.000 0.282 107 T C -0.408 174.254 174.700 -0.064 0.000 0.990 107 T CA -0.535 61.538 62.100 -0.045 0.000 0.960 107 T CB 1.865 70.701 68.868 -0.054 0.000 0.948 107 T HN 0.522 nan 8.240 nan 0.000 0.438 108 S N 1.860 117.517 115.700 -0.073 0.000 2.998 108 S HA 0.878 5.348 4.470 0.000 0.000 0.323 108 S C -1.110 173.433 174.600 -0.096 0.000 1.141 108 S CA -0.593 57.556 58.200 -0.085 0.000 0.873 108 S CB 1.532 64.692 63.200 -0.068 0.000 1.315 108 S HN 0.886 nan 8.310 nan 0.000 0.637 109 T N 1.239 115.741 114.554 -0.086 0.000 2.952 109 T HA 0.432 4.782 4.350 0.000 0.000 0.305 109 T C -0.451 174.229 174.700 -0.033 0.000 1.064 109 T CA -0.532 61.529 62.100 -0.064 0.000 1.008 109 T CB 0.549 69.353 68.868 -0.106 0.000 1.078 109 T HN 1.018 nan 8.240 nan 0.000 0.459 110 C N 2.762 122.091 119.300 0.049 0.000 2.585 110 C HA 0.414 4.874 4.460 0.000 0.000 0.406 110 C C 1.863 176.904 174.990 0.084 0.000 1.312 110 C CA -0.521 58.546 59.018 0.081 0.000 1.924 110 C CB -0.501 27.398 27.740 0.265 0.000 2.578 110 C HN 1.088 nan 8.230 nan 0.000 0.580 111 E N 1.304 121.454 120.200 -0.083 0.000 2.338 111 E HA -0.233 4.117 4.350 0.000 0.000 0.197 111 E C 1.047 177.711 176.600 0.107 0.000 1.007 111 E CA 1.554 57.966 56.400 0.019 0.000 0.849 111 E CB -0.476 29.170 29.700 -0.090 0.000 0.774 111 E HN 0.981 nan 8.360 nan 0.000 0.506 112 H N -0.142 118.973 119.070 0.075 0.000 2.502 112 H HA 0.101 4.657 4.556 0.000 0.000 0.283 112 H C 0.739 175.668 175.328 -0.664 0.000 1.015 112 H CA 1.176 57.053 56.048 -0.285 0.000 1.298 112 H CB 0.205 29.758 29.762 -0.347 0.000 1.411 112 H HN 0.415 nan 8.280 nan 0.000 0.556 113 H N -2.092 117.162 119.070 0.306 0.000 3.394 113 H HA 0.044 4.600 4.556 0.000 0.000 0.256 113 H C -0.342 175.206 175.328 0.366 0.000 1.180 113 H CA -0.257 55.929 56.048 0.231 0.000 1.064 113 H CB 0.455 30.327 29.762 0.184 0.000 1.854 113 H HN 0.104 nan 8.280 nan 0.000 0.731 114 F N 1.430 121.487 119.950 0.179 0.000 3.090 114 F HA -0.217 4.310 4.527 0.000 0.000 0.282 114 F C 0.016 175.912 175.800 0.161 0.000 0.923 114 F CA 0.056 58.151 58.000 0.159 0.000 0.977 114 F CB -2.122 36.963 39.000 0.141 0.000 0.954 114 F HN -0.019 nan 8.300 nan 0.000 0.695 115 V N -0.620 119.480 119.914 0.309 0.000 2.881 115 V HA 0.450 4.570 4.120 0.000 0.000 0.316 115 V C 0.896 177.065 176.094 0.125 0.000 1.070 115 V CA -0.846 61.575 62.300 0.202 0.000 0.976 115 V CB 2.147 34.095 31.823 0.207 0.000 1.038 115 V HN 0.193 nan 8.190 nan 0.000 0.446 116 T N 4.118 118.720 114.554 0.080 0.000 2.946 116 T HA 0.306 4.656 4.350 0.000 0.000 0.311 116 T C -0.193 174.582 174.700 0.123 0.000 1.063 116 T CA 0.659 62.785 62.100 0.044 0.000 1.139 116 T CB -0.071 68.750 68.868 -0.078 0.000 0.994 116 T HN 0.362 nan 8.240 nan 0.000 0.547 117 I N 2.789 123.366 120.570 0.012 0.000 2.439 117 I HA 0.261 4.431 4.170 0.000 0.000 0.285 117 I C -0.345 175.764 176.117 -0.012 0.000 1.021 117 I CA -0.696 60.550 61.300 -0.089 0.000 1.091 117 I CB 1.672 39.510 38.000 -0.271 0.000 1.242 117 I HN 0.501 nan 8.210 nan 0.000 0.439 118 D N 4.891 125.331 120.400 0.068 0.000 2.217 118 D HA 0.721 5.361 4.640 0.000 0.000 0.243 118 D C -0.277 176.038 176.300 0.026 0.000 1.054 118 D CA 0.102 54.143 54.000 0.068 0.000 0.838 118 D CB 2.370 43.268 40.800 0.164 0.000 1.162 118 D HN 0.742 nan 8.370 nan 0.000 0.472 119 G N 1.715 110.520 108.800 0.008 0.000 2.606 119 G HA2 0.515 4.475 3.960 0.000 0.000 0.300 119 G HA3 0.515 4.475 3.960 0.000 0.000 0.300 119 G C -1.462 173.439 174.900 0.002 0.000 1.360 119 G CA -0.597 44.507 45.100 0.007 0.000 0.783 119 G HN 0.286 nan 8.290 nan 0.000 0.484 120 K N -0.637 119.766 120.400 0.005 0.000 2.427 120 K HA 0.799 5.119 4.320 0.000 0.000 0.252 120 K C -0.522 176.091 176.600 0.023 0.000 0.931 120 K CA -0.220 56.071 56.287 0.007 0.000 0.793 120 K CB 2.151 34.648 32.500 -0.007 0.000 1.211 120 K HN 0.895 nan 8.250 nan 0.000 0.426 121 A N 1.639 124.479 122.820 0.033 0.000 2.342 121 A HA 0.735 5.055 4.320 0.000 0.000 0.323 121 A C -0.914 176.710 177.584 0.066 0.000 1.125 121 A CA -0.549 51.518 52.037 0.049 0.000 0.785 121 A CB 1.154 20.184 19.000 0.051 0.000 1.221 121 A HN 0.555 nan 8.150 nan 0.000 0.463 122 T N 1.630 116.237 114.554 0.089 0.000 2.812 122 T HA 0.568 4.918 4.350 0.000 0.000 0.282 122 T C -0.818 173.987 174.700 0.175 0.000 0.990 122 T CA -0.286 61.889 62.100 0.125 0.000 0.960 122 T CB 1.195 70.125 68.868 0.103 0.000 0.948 122 T HN 0.496 nan 8.240 nan 0.000 0.438 123 V N 2.389 122.396 119.914 0.155 0.000 2.588 123 V HA 0.893 5.013 4.120 0.000 0.000 0.304 123 V C -0.332 175.834 176.094 0.120 0.000 1.042 123 V CA -0.787 61.578 62.300 0.108 0.000 0.877 123 V CB 1.698 33.566 31.823 0.076 0.000 0.996 123 V HN 1.086 nan 8.190 nan 0.000 0.425 124 A N 4.538 127.344 122.820 -0.024 0.000 2.435 124 A HA 1.018 5.338 4.320 0.000 0.000 0.304 124 A C -1.428 176.115 177.584 -0.069 0.000 1.064 124 A CA -0.562 51.467 52.037 -0.013 0.000 0.727 124 A CB 1.880 20.912 19.000 0.053 0.000 1.284 124 A HN 1.383 nan 8.150 nan 0.000 0.415 125 Y N -0.865 119.458 120.300 0.038 0.000 2.625 125 Y HA 0.792 5.342 4.550 0.000 0.000 0.338 125 Y C -1.419 174.621 175.900 0.233 0.000 1.123 125 Y CA -1.633 56.554 58.100 0.146 0.000 1.046 125 Y CB 1.075 39.571 38.460 0.059 0.000 1.299 125 Y HN 0.477 nan 8.280 nan 0.000 0.464 126 I N 3.667 124.360 120.570 0.204 0.000 2.330 126 I HA 0.385 4.555 4.170 0.000 0.000 0.286 126 I C -2.491 173.693 176.117 0.112 0.000 1.025 126 I CA -2.178 59.130 61.300 0.014 0.000 1.197 126 I CB 1.485 39.488 38.000 0.006 0.000 1.358 126 I HN 0.392 nan 8.210 nan 0.000 0.467 127 P HA 0.017 nan 4.420 nan 0.000 0.265 127 P C -0.116 177.267 177.300 0.137 0.000 1.187 127 P CA 0.178 63.409 63.100 0.218 0.000 0.766 127 P CB 1.205 32.973 31.700 0.112 0.000 0.820 128 K N 1.905 122.391 120.400 0.145 0.000 3.334 128 K HA 0.096 4.416 4.320 0.000 0.000 0.249 128 K C 0.695 177.334 176.600 0.066 0.000 1.231 128 K CA -0.077 56.259 56.287 0.083 0.000 1.266 128 K CB 0.044 32.588 32.500 0.074 0.000 2.012 128 K HN 0.187 nan 8.250 nan 0.000 0.440 129 D N 0.524 120.959 120.400 0.058 0.000 2.327 129 D HA 0.050 4.690 4.640 0.000 0.000 0.205 129 D C -0.056 176.274 176.300 0.050 0.000 0.989 129 D CA 0.395 54.421 54.000 0.044 0.000 0.873 129 D CB 0.757 41.576 40.800 0.031 0.000 0.955 129 D HN 0.233 nan 8.370 nan 0.000 0.515 130 S N -0.462 115.277 115.700 0.065 0.000 2.569 130 S HA 0.619 5.089 4.470 0.000 0.000 0.280 130 S C -0.582 174.084 174.600 0.111 0.000 1.111 130 S CA -0.897 57.342 58.200 0.066 0.000 0.887 130 S CB 2.806 66.029 63.200 0.038 0.000 1.095 130 S HN -0.172 nan 8.310 nan 0.000 0.476 131 V N 2.291 122.269 119.914 0.107 0.000 2.417 131 V HA 0.470 4.590 4.120 0.000 0.000 0.291 131 V C -0.143 176.013 176.094 0.103 0.000 1.024 131 V CA -0.717 61.682 62.300 0.164 0.000 0.861 131 V CB 1.386 33.289 31.823 0.133 0.000 0.985 131 V HN 0.935 nan 8.190 nan 0.000 0.436 132 I N 3.346 123.970 120.570 0.090 0.000 2.612 132 I HA 0.595 4.765 4.170 0.000 0.000 0.295 132 I C 1.119 177.266 176.117 0.051 0.000 1.011 132 I CA -0.024 61.283 61.300 0.012 0.000 1.326 132 I CB 1.190 39.125 38.000 -0.110 0.000 1.427 132 I HN 0.740 nan 8.210 nan 0.000 0.537 133 G N 6.257 115.071 108.800 0.024 0.000 2.340 133 G HA2 0.122 4.082 3.960 0.000 0.000 0.245 133 G HA3 0.122 4.082 3.960 0.000 0.000 0.245 133 G C 0.762 175.683 174.900 0.035 0.000 1.294 133 G CA -0.374 44.743 45.100 0.028 0.000 0.896 133 G HN 0.787 nan 8.290 nan 0.000 0.522 134 L N 2.402 123.654 121.223 0.049 0.000 2.042 134 L HA -0.183 4.157 4.340 0.000 0.000 0.210 134 L C 3.228 180.117 176.870 0.032 0.000 1.076 134 L CA 1.868 56.742 54.840 0.056 0.000 0.749 134 L CB -0.431 41.661 42.059 0.055 0.000 0.893 134 L HN 0.741 nan 8.230 nan 0.000 0.432 135 S N -0.618 115.091 115.700 0.016 0.000 2.419 135 S HA -0.164 4.306 4.470 0.000 0.000 0.233 135 S C 1.928 176.521 174.600 -0.012 0.000 1.016 135 S CA 0.682 58.883 58.200 0.002 0.000 0.974 135 S CB -0.237 62.960 63.200 -0.005 0.000 0.786 135 S HN 0.284 nan 8.310 nan 0.000 0.492 136 K N 1.581 121.970 120.400 -0.018 0.000 2.152 136 K HA 0.082 4.402 4.320 0.000 0.000 0.206 136 K C 2.014 178.589 176.600 -0.042 0.000 1.048 136 K CA 1.178 57.438 56.287 -0.046 0.000 0.933 136 K CB -0.800 31.674 32.500 -0.045 0.000 0.721 136 K HN 0.529 nan 8.250 nan 0.000 0.447 137 I N 1.542 122.107 120.570 -0.009 0.000 2.252 137 I HA -0.277 3.893 4.170 0.000 0.000 0.245 137 I C 1.971 178.098 176.117 0.017 0.000 1.102 137 I CA 1.047 62.352 61.300 0.009 0.000 1.385 137 I CB -0.406 37.619 38.000 0.042 0.000 1.064 137 I HN 0.257 nan 8.210 nan 0.000 0.414 138 N N 0.980 119.688 118.700 0.013 0.000 2.104 138 N HA -0.187 4.553 4.740 0.000 0.000 0.190 138 N C 1.942 177.452 175.510 -0.001 0.000 1.024 138 N CA 1.252 54.310 53.050 0.013 0.000 0.853 138 N CB -0.166 38.325 38.487 0.007 0.000 1.008 138 N HN 0.438 nan 8.380 nan 0.000 0.424 139 R N 0.692 121.172 120.500 -0.033 0.000 2.090 139 R HA 0.070 4.410 4.340 0.000 0.000 0.228 139 R C 2.280 178.528 176.300 -0.088 0.000 1.110 139 R CA 0.670 56.729 56.100 -0.069 0.000 0.973 139 R CB -0.230 30.002 30.300 -0.114 0.000 0.869 139 R HN 0.216 nan 8.270 nan 0.000 0.440 140 I N 0.395 120.911 120.570 -0.091 0.000 2.315 140 I HA -0.244 3.926 4.170 0.000 0.000 0.248 140 I C 2.213 178.444 176.117 0.189 0.000 1.117 140 I CA 1.011 62.283 61.300 -0.047 0.000 1.404 140 I CB -0.138 37.872 38.000 0.016 0.000 1.071 140 I HN -0.038 nan 8.210 nan 0.000 0.419 141 V N 0.174 120.171 119.914 0.139 0.000 2.295 141 V HA -0.280 3.840 4.120 0.000 0.000 0.246 141 V C 2.471 178.652 176.094 0.145 0.000 1.049 141 V CA 1.670 64.071 62.300 0.167 0.000 1.024 141 V CB -0.605 31.273 31.823 0.092 0.000 0.648 141 V HN 0.442 nan 8.190 nan 0.000 0.447 142 Q N -1.218 118.626 119.800 0.073 0.000 2.226 142 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 142 Q C 2.035 178.047 176.000 0.019 0.000 0.975 142 Q CA 1.597 57.418 55.803 0.031 0.000 0.866 142 Q CB -0.422 28.316 28.738 -0.001 0.000 0.915 142 Q HN 0.694 nan 8.270 nan 0.000 0.440 143 F N 0.366 120.225 119.950 -0.152 0.000 2.051 143 F HA -0.226 4.301 4.527 0.000 0.000 0.296 143 F C 1.748 177.368 175.800 -0.301 0.000 1.122 143 F CA 1.394 59.214 58.000 -0.300 0.000 1.201 143 F CB -0.497 38.187 39.000 -0.525 0.000 0.978 143 F HN -0.045 nan 8.300 nan 0.000 0.472 144 F N 0.473 120.434 119.950 0.018 0.000 2.365 144 F HA -0.028 4.499 4.527 0.000 0.000 0.300 144 F C 2.457 178.185 175.800 -0.121 0.000 1.090 144 F CA 0.919 58.868 58.000 -0.086 0.000 1.408 144 F CB -1.244 37.805 39.000 0.083 0.000 1.060 144 F HN 0.099 nan 8.300 nan 0.000 0.534 145 A N -0.882 121.969 122.820 0.051 0.000 2.014 145 A HA -0.092 4.228 4.320 0.000 0.000 0.218 145 A C 1.528 179.066 177.584 -0.077 0.000 1.163 145 A CA 0.706 52.742 52.037 -0.000 0.000 0.652 145 A CB -0.372 18.630 19.000 0.004 0.000 0.808 145 A HN 0.187 nan 8.150 nan 0.000 0.449 146 Q N 0.939 120.646 119.800 -0.155 0.000 3.179 146 Q HA 0.257 4.597 4.340 0.000 0.000 0.328 146 Q C -0.708 175.219 176.000 -0.123 0.000 1.336 146 Q CA 0.406 56.108 55.803 -0.168 0.000 0.939 146 Q CB -0.334 28.278 28.738 -0.210 0.000 1.658 146 Q HN 0.569 nan 8.270 nan 0.000 0.486 147 R N 0.200 120.674 120.500 -0.044 0.000 2.680 147 R HA 0.417 4.757 4.340 0.000 0.000 0.269 147 R C -2.869 173.414 176.300 -0.028 0.000 1.026 147 R CA -2.126 53.956 56.100 -0.029 0.000 0.889 147 R CB 1.532 31.757 30.300 -0.124 0.000 1.241 147 R HN 0.002 nan 8.270 nan 0.000 0.463 148 P HA -0.000 nan 4.420 nan 0.000 0.267 148 P C -0.900 176.329 177.300 -0.120 0.000 1.205 148 P CA 0.174 63.134 63.100 -0.234 0.000 0.765 148 P CB 0.706 32.163 31.700 -0.405 0.000 0.828 149 Q N 1.100 120.849 119.800 -0.085 0.000 2.605 149 Q HA 0.612 4.952 4.340 0.000 0.000 0.296 149 Q C -1.366 174.589 176.000 -0.075 0.000 1.056 149 Q CA -0.961 54.807 55.803 -0.058 0.000 0.778 149 Q CB 2.691 31.414 28.738 -0.024 0.000 1.497 149 Q HN 0.124 nan 8.270 nan 0.000 0.443 150 V N 1.604 121.494 119.914 -0.039 0.000 2.531 150 V HA 0.105 4.225 4.120 0.000 0.000 0.301 150 V C 1.054 177.182 176.094 0.056 0.000 1.034 150 V CA -0.036 62.258 62.300 -0.011 0.000 0.865 150 V CB 1.835 33.646 31.823 -0.020 0.000 0.995 150 V HN 0.797 nan 8.190 nan 0.000 0.424 151 Q N 2.669 122.547 119.800 0.130 0.000 2.173 151 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 151 Q C 1.445 177.488 176.000 0.072 0.000 0.989 151 Q CA 2.682 58.557 55.803 0.121 0.000 0.872 151 Q CB 0.325 29.189 28.738 0.211 0.000 0.909 151 Q HN 0.903 nan 8.270 nan 0.000 0.420 152 E N -0.184 120.053 120.200 0.062 0.000 2.077 152 E HA -0.175 4.175 4.350 0.000 0.000 0.193 152 E C 1.852 178.467 176.600 0.025 0.000 0.989 152 E CA 1.085 57.510 56.400 0.041 0.000 0.800 152 E CB -0.170 29.554 29.700 0.040 0.000 0.746 152 E HN 0.235 nan 8.360 nan 0.000 0.452 153 R N 0.291 120.806 120.500 0.026 0.000 2.092 153 R HA -0.108 4.232 4.340 0.000 0.000 0.231 153 R C 2.174 178.473 176.300 -0.002 0.000 1.119 153 R CA 0.816 56.924 56.100 0.013 0.000 0.970 153 R CB -0.265 30.048 30.300 0.021 0.000 0.864 153 R HN 0.197 nan 8.270 nan 0.000 0.440 154 L N 0.875 122.105 121.223 0.012 0.000 1.989 154 L HA -0.173 4.167 4.340 0.000 0.000 0.211 154 L C 1.912 178.765 176.870 -0.027 0.000 1.071 154 L CA 2.237 57.083 54.840 0.011 0.000 0.749 154 L CB -1.042 41.038 42.059 0.035 0.000 0.890 154 L HN 0.142 nan 8.230 nan 0.000 0.431 155 T N -0.396 114.154 114.554 -0.008 0.000 2.720 155 T HA -0.212 4.138 4.350 0.000 0.000 0.268 155 T C 1.834 176.501 174.700 -0.056 0.000 1.037 155 T CA 1.670 63.760 62.100 -0.017 0.000 1.144 155 T CB -0.244 68.630 68.868 0.011 0.000 0.864 155 T HN 0.452 nan 8.240 nan 0.000 0.444 156 Q N 0.860 120.627 119.800 -0.055 0.000 2.119 156 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 156 Q C 2.551 178.470 176.000 -0.134 0.000 0.972 156 Q CA 1.104 56.864 55.803 -0.071 0.000 0.847 156 Q CB -0.270 28.443 28.738 -0.041 0.000 0.903 156 Q HN 0.678 nan 8.270 nan 0.000 0.433 157 Q N 0.309 119.991 119.800 -0.198 0.000 2.061 157 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 157 Q C 2.255 177.903 176.000 -0.588 0.000 0.984 157 Q CA 1.095 56.660 55.803 -0.397 0.000 0.846 157 Q CB -0.224 28.205 28.738 -0.514 0.000 0.902 157 Q HN 0.385 nan 8.270 nan 0.000 0.421 158 I N 0.556 120.830 120.570 -0.493 0.000 2.163 158 I HA -0.300 3.870 4.170 0.000 0.000 0.243 158 I C 2.365 178.381 176.117 -0.167 0.000 1.085 158 I CA 0.693 61.806 61.300 -0.311 0.000 1.347 158 I CB -0.326 37.607 38.000 -0.111 0.000 1.044 158 I HN 0.209 nan 8.210 nan 0.000 0.408 159 L N 1.060 122.200 121.223 -0.140 0.000 1.970 159 L HA -0.243 4.097 4.340 0.000 0.000 0.212 159 L C 2.406 179.227 176.870 -0.081 0.000 1.071 159 L CA 2.023 56.803 54.840 -0.099 0.000 0.751 159 L CB -0.670 41.337 42.059 -0.087 0.000 0.889 159 L HN 0.084 nan 8.230 nan 0.000 0.432 160 I N 0.276 120.791 120.570 -0.092 0.000 2.091 160 I HA -0.342 3.828 4.170 0.000 0.000 0.239 160 I C 2.755 178.857 176.117 -0.026 0.000 1.061 160 I CA 1.756 63.022 61.300 -0.058 0.000 1.317 160 I CB -2.115 35.848 38.000 -0.061 0.000 1.031 160 I HN 0.418 nan 8.210 nan 0.000 0.401 161 A N 1.165 123.967 122.820 -0.029 0.000 1.873 161 A HA -0.206 4.114 4.320 0.000 0.000 0.218 161 A C 2.454 180.095 177.584 0.095 0.000 1.193 161 A CA 1.774 53.882 52.037 0.119 0.000 0.629 161 A CB -1.034 18.147 19.000 0.300 0.000 0.826 161 A HN 0.436 nan 8.150 nan 0.000 0.447 162 L N -1.260 119.984 121.223 0.034 0.000 2.046 162 L HA -0.260 4.080 4.340 0.000 0.000 0.208 162 L C 2.944 179.794 176.870 -0.034 0.000 1.077 162 L CA 1.723 56.555 54.840 -0.014 0.000 0.747 162 L CB -0.671 41.355 42.059 -0.054 0.000 0.896 162 L HN 0.515 nan 8.230 nan 0.000 0.432 163 Q N -0.572 119.215 119.800 -0.022 0.000 2.077 163 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 163 Q C 2.183 178.180 176.000 -0.005 0.000 0.989 163 Q CA 2.416 58.213 55.803 -0.010 0.000 0.853 163 Q CB -0.171 28.562 28.738 -0.007 0.000 0.907 163 Q HN 0.488 nan 8.270 nan 0.000 0.418 164 T N 1.068 115.624 114.554 0.004 0.000 2.708 164 T HA -0.116 4.234 4.350 0.000 0.000 0.266 164 T C 1.757 176.461 174.700 0.006 0.000 1.037 164 T CA 1.050 63.154 62.100 0.007 0.000 1.146 164 T CB -0.166 68.711 68.868 0.016 0.000 0.865 164 T HN 0.210 nan 8.240 nan 0.000 0.435 165 L N 0.232 121.465 121.223 0.017 0.000 2.291 165 L HA 0.118 4.458 4.340 0.000 0.000 0.214 165 L C 2.180 179.033 176.870 -0.028 0.000 1.120 165 L CA 0.744 55.590 54.840 0.009 0.000 0.799 165 L CB -0.437 41.645 42.059 0.039 0.000 0.925 165 L HN 0.246 nan 8.230 nan 0.000 0.446 166 L N -0.656 120.533 121.223 -0.057 0.000 2.416 166 L HA 0.188 4.528 4.340 0.000 0.000 0.216 166 L C 1.508 178.369 176.870 -0.015 0.000 1.098 166 L CA 0.663 55.457 54.840 -0.077 0.000 0.840 166 L CB -0.291 41.667 42.059 -0.167 0.000 0.981 166 L HN 0.442 nan 8.230 nan 0.000 0.462 167 G N 1.066 109.865 108.800 -0.003 0.000 2.132 167 G HA2 -0.237 3.723 3.960 0.000 0.000 0.234 167 G HA3 -0.237 3.723 3.960 0.000 0.000 0.234 167 G C 0.221 175.136 174.900 0.026 0.000 0.989 167 G CA 0.284 45.391 45.100 0.011 0.000 0.676 167 G HN 0.401 nan 8.290 nan 0.000 0.522 168 T N -2.960 111.615 114.554 0.035 0.000 2.843 168 T HA 0.613 4.963 4.350 0.000 0.000 0.302 168 T C 0.370 175.102 174.700 0.053 0.000 1.232 168 T CA -0.419 61.712 62.100 0.052 0.000 1.009 168 T CB 1.607 70.528 68.868 0.088 0.000 1.254 168 T HN -0.075 nan 8.240 nan 0.000 0.504 169 N N 0.409 119.142 118.700 0.055 0.000 2.280 169 N HA 0.034 4.774 4.740 0.000 0.000 0.192 169 N C -0.203 175.371 175.510 0.107 0.000 1.109 169 N CA -0.074 53.009 53.050 0.056 0.000 0.855 169 N CB 0.022 38.531 38.487 0.036 0.000 0.974 169 N HN 0.461 nan 8.380 nan 0.000 0.482 170 N N 1.490 120.277 118.700 0.145 0.000 3.103 170 N HA 0.094 4.834 4.740 0.000 0.000 0.305 170 N C -0.699 175.082 175.510 0.452 0.000 1.232 170 N CA 0.252 53.463 53.050 0.268 0.000 1.190 170 N CB 0.322 38.890 38.487 0.135 0.000 1.461 170 N HN -0.066 nan 8.380 nan 0.000 0.538 171 V N -0.197 119.879 119.914 0.270 0.000 2.962 171 V HA 0.872 4.992 4.120 0.000 0.000 0.313 171 V C -0.424 175.398 176.094 -0.453 0.000 1.099 171 V CA -1.081 61.199 62.300 -0.033 0.000 0.971 171 V CB 2.121 33.938 31.823 -0.010 0.000 1.028 171 V HN 0.373 nan 8.190 nan 0.000 0.430 172 A N 2.714 125.024 122.820 -0.850 0.000 2.486 172 A HA 0.948 5.268 4.320 0.000 0.000 0.300 172 A C -1.569 175.656 177.584 -0.598 0.000 1.048 172 A CA -0.560 50.862 52.037 -1.024 0.000 0.696 172 A CB 2.135 19.783 19.000 -2.253 0.000 1.278 172 A HN 0.775 nan 8.150 nan 0.000 0.405 173 V N 0.727 120.465 119.914 -0.293 0.000 2.760 173 V HA 0.794 4.914 4.120 0.000 0.000 0.309 173 V C -0.169 175.988 176.094 0.106 0.000 1.077 173 V CA -0.462 61.811 62.300 -0.045 0.000 0.910 173 V CB 2.036 33.830 31.823 -0.047 0.000 1.008 173 V HN 1.035 nan 8.190 nan 0.000 0.424 174 S N 4.411 120.224 115.700 0.188 0.000 2.547 174 S HA 0.843 5.313 4.470 0.000 0.000 0.281 174 S C -1.265 173.387 174.600 0.088 0.000 1.118 174 S CA -0.440 57.854 58.200 0.156 0.000 0.947 174 S CB 1.132 64.436 63.200 0.172 0.000 1.053 174 S HN 0.565 nan 8.310 nan 0.000 0.482 175 I N 3.224 123.832 120.570 0.063 0.000 2.533 175 I HA 0.436 4.606 4.170 0.000 0.000 0.290 175 I C -1.065 175.079 176.117 0.045 0.000 1.056 175 I CA -0.627 60.703 61.300 0.051 0.000 1.057 175 I CB 2.132 40.163 38.000 0.051 0.000 1.240 175 I HN 0.569 nan 8.210 nan 0.000 0.423 176 D N 5.646 126.068 120.400 0.036 0.000 2.492 176 D HA 0.731 5.371 4.640 0.000 0.000 0.248 176 D C -1.349 174.975 176.300 0.040 0.000 1.101 176 D CA -0.045 53.976 54.000 0.034 0.000 0.840 176 D CB 2.281 43.090 40.800 0.016 0.000 1.209 176 D HN 0.684 nan 8.370 nan 0.000 0.524 177 A N 2.700 125.560 122.820 0.066 0.000 2.593 177 A HA 0.645 4.965 4.320 0.000 0.000 0.290 177 A C -1.547 176.099 177.584 0.103 0.000 1.126 177 A CA -0.573 51.502 52.037 0.063 0.000 0.695 177 A CB 1.742 20.763 19.000 0.035 0.000 1.290 177 A HN 0.306 nan 8.150 nan 0.000 0.414 178 V N 1.825 121.774 119.914 0.058 0.000 2.448 178 V HA 0.376 4.496 4.120 0.000 0.000 0.295 178 V C -0.767 175.332 176.094 0.007 0.000 1.025 178 V CA -0.430 61.887 62.300 0.028 0.000 0.859 178 V CB 1.391 33.163 31.823 -0.085 0.000 0.988 178 V HN 0.845 nan 8.190 nan 0.000 0.431 179 H N 5.593 124.599 119.070 -0.107 0.000 2.597 179 H HA 0.203 4.759 4.556 0.000 0.000 0.303 179 H C -0.272 174.972 175.328 -0.139 0.000 1.057 179 H CA -0.200 55.822 56.048 -0.043 0.000 1.261 179 H CB 1.209 30.973 29.762 0.004 0.000 1.397 179 H HN 0.666 nan 8.280 nan 0.000 0.461 180 Y N 1.068 121.411 120.300 0.072 0.000 2.574 180 Y HA -0.171 4.379 4.550 0.000 0.000 0.294 180 Y C 2.545 178.455 175.900 0.017 0.000 1.142 180 Y CA 0.651 58.774 58.100 0.038 0.000 1.314 180 Y CB -0.032 38.439 38.460 0.018 0.000 0.991 180 Y HN 0.680 nan 8.280 nan 0.000 0.555 181 C N -2.829 116.532 119.300 0.101 0.000 2.576 181 C HA 0.227 4.687 4.460 0.000 0.000 0.267 181 C C 1.684 176.620 174.990 -0.089 0.000 1.364 181 C CA -0.101 58.873 59.018 -0.073 0.000 1.723 181 C CB -1.447 26.149 27.740 -0.241 0.000 1.778 181 C HN 0.238 nan 8.230 nan 0.000 0.572 182 V N 0.246 120.144 119.914 -0.027 0.000 3.484 182 V HA 0.104 4.224 4.120 0.000 0.000 0.252 182 V C 2.556 178.615 176.094 -0.058 0.000 1.282 182 V CA 1.235 63.508 62.300 -0.044 0.000 1.104 182 V CB -0.188 31.611 31.823 -0.040 0.000 0.868 182 V HN 0.550 nan 8.190 nan 0.000 0.457 183 K N 1.261 121.607 120.400 -0.091 0.000 2.099 183 K HA 0.129 4.449 4.320 0.000 0.000 0.203 183 K C 1.912 178.501 176.600 -0.019 0.000 1.047 183 K CA 1.225 57.449 56.287 -0.105 0.000 0.963 183 K CB -0.065 32.266 32.500 -0.283 0.000 0.759 183 K HN 0.332 nan 8.250 nan 0.000 0.451 184 A N 1.475 124.326 122.820 0.051 0.000 2.218 184 A HA 0.044 4.364 4.320 0.000 0.000 0.209 184 A C 0.783 178.398 177.584 0.052 0.000 1.168 184 A CA 0.063 52.160 52.037 0.100 0.000 0.804 184 A CB -0.080 19.040 19.000 0.201 0.000 0.834 184 A HN 0.362 nan 8.150 nan 0.000 0.482 185 R N -2.723 117.788 120.500 0.018 0.000 2.733 185 R HA 0.478 4.818 4.340 0.000 0.000 0.272 185 R C 0.418 176.706 176.300 -0.020 0.000 1.029 185 R CA 0.352 56.453 56.100 0.002 0.000 0.888 185 R CB -0.105 30.196 30.300 0.001 0.000 1.251 185 R HN 1.174 nan 8.270 nan 0.000 0.464 186 G N 1.964 110.757 108.800 -0.011 0.000 2.514 186 G HA2 -0.356 3.604 3.960 0.000 0.000 0.265 186 G HA3 -0.356 3.604 3.960 0.000 0.000 0.265 186 G C 0.632 175.527 174.900 -0.009 0.000 1.150 186 G CA 0.358 45.451 45.100 -0.012 0.000 0.959 186 G HN 0.719 nan 8.290 nan 0.000 0.556 187 I N 2.325 122.887 120.570 -0.013 0.000 2.567 187 I HA 0.069 4.239 4.170 0.000 0.000 0.257 187 I C 1.689 177.798 176.117 -0.013 0.000 1.184 187 I CA 1.874 63.167 61.300 -0.012 0.000 1.451 187 I CB -0.471 37.520 38.000 -0.016 0.000 1.089 187 I HN 0.558 nan 8.210 nan 0.000 0.441 188 R N 1.309 121.799 120.500 -0.016 0.000 3.333 188 R HA -0.214 4.126 4.340 0.000 0.000 0.256 188 R C -0.260 176.028 176.300 -0.020 0.000 1.010 188 R CA 0.746 56.837 56.100 -0.014 0.000 0.680 188 R CB -2.196 28.102 30.300 -0.002 0.000 1.102 188 R HN 0.456 nan 8.270 nan 0.000 0.440 189 D N -0.126 120.255 120.400 -0.031 0.000 2.325 189 D HA 0.248 4.888 4.640 0.000 0.000 0.251 189 D C 0.886 177.158 176.300 -0.047 0.000 1.196 189 D CA 0.556 54.536 54.000 -0.034 0.000 0.866 189 D CB 1.100 41.879 40.800 -0.037 0.000 1.101 189 D HN 0.378 nan 8.370 nan 0.000 0.476 190 A N 2.828 125.627 122.820 -0.035 0.000 2.178 190 A HA -0.030 4.290 4.320 0.000 0.000 0.211 190 A C 1.696 179.256 177.584 -0.039 0.000 1.157 190 A CA 1.079 53.093 52.037 -0.039 0.000 0.780 190 A CB 0.005 18.996 19.000 -0.015 0.000 0.828 190 A HN 0.619 nan 8.150 nan 0.000 0.476 191 T N -2.770 111.765 114.554 -0.032 0.000 2.985 191 T HA 0.173 4.523 4.350 0.000 0.000 0.254 191 T C 0.985 175.670 174.700 -0.025 0.000 1.021 191 T CA 0.613 62.699 62.100 -0.024 0.000 0.957 191 T CB -0.555 68.304 68.868 -0.014 0.000 1.047 191 T HN 0.454 nan 8.240 nan 0.000 0.511 192 S N 1.225 116.905 115.700 -0.034 0.000 2.603 192 S HA 0.767 5.237 4.470 0.000 0.000 0.268 192 S C -0.059 174.525 174.600 -0.026 0.000 1.317 192 S CA -0.426 57.757 58.200 -0.029 0.000 1.012 192 S CB 1.156 64.335 63.200 -0.034 0.000 0.926 192 S HN 0.896 nan 8.310 nan 0.000 0.539 193 A N 1.320 124.133 122.820 -0.011 0.000 2.556 193 A HA 0.785 5.105 4.320 0.000 0.000 0.294 193 A C -0.335 177.255 177.584 0.010 0.000 1.091 193 A CA -0.885 51.159 52.037 0.011 0.000 0.704 193 A CB 1.520 20.532 19.000 0.019 0.000 1.300 193 A HN 0.823 nan 8.150 nan 0.000 0.406 194 T N 1.299 115.875 114.554 0.036 0.000 2.885 194 T HA 0.724 5.074 4.350 0.000 0.000 0.285 194 T C -0.626 174.100 174.700 0.043 0.000 1.019 194 T CA -0.265 61.846 62.100 0.018 0.000 1.010 194 T CB 1.609 70.466 68.868 -0.018 0.000 1.022 194 T HN 0.631 nan 8.240 nan 0.000 0.466 195 T N 2.569 117.140 114.554 0.028 0.000 2.881 195 T HA 0.646 4.996 4.350 0.000 0.000 0.291 195 T C -0.215 174.507 174.700 0.037 0.000 0.990 195 T CA -0.876 61.243 62.100 0.033 0.000 0.976 195 T CB 1.326 70.204 68.868 0.016 0.000 0.970 195 T HN 0.771 nan 8.240 nan 0.000 0.438 196 T N -0.395 114.188 114.554 0.049 0.000 2.887 196 T HA 0.850 5.200 4.350 0.000 0.000 0.288 196 T C -0.305 174.431 174.700 0.060 0.000 1.021 196 T CA -0.948 61.182 62.100 0.050 0.000 1.000 196 T CB 1.900 70.799 68.868 0.052 0.000 1.034 196 T HN 0.664 nan 8.240 nan 0.000 0.467 197 T N -0.809 113.783 114.554 0.064 0.000 2.952 197 T HA 0.646 4.996 4.350 0.000 0.000 0.305 197 T C -1.012 173.722 174.700 0.058 0.000 1.064 197 T CA -0.682 61.471 62.100 0.088 0.000 1.008 197 T CB 1.539 70.497 68.868 0.149 0.000 1.078 197 T HN 0.624 nan 8.240 nan 0.000 0.459 198 S N 3.374 119.088 115.700 0.023 0.000 2.478 198 S HA 0.673 5.143 4.470 0.000 0.000 0.312 198 S C -0.604 173.958 174.600 -0.063 0.000 1.094 198 S CA -0.834 57.358 58.200 -0.013 0.000 1.081 198 S CB 0.695 63.875 63.200 -0.033 0.000 1.007 198 S HN 0.716 nan 8.310 nan 0.000 0.475 199 L N 2.730 123.933 121.223 -0.033 0.000 2.349 199 L HA 0.733 5.073 4.340 0.000 0.000 0.278 199 L C 0.611 177.485 176.870 0.006 0.000 0.996 199 L CA -0.649 54.163 54.840 -0.047 0.000 0.825 199 L CB 1.671 43.754 42.059 0.040 0.000 1.243 199 L HN 0.764 nan 8.230 nan 0.000 0.412 200 G N 0.750 109.560 108.800 0.017 0.000 2.552 200 G HA2 0.644 4.604 3.960 0.000 0.000 0.324 200 G HA3 0.644 4.604 3.960 0.000 0.000 0.324 200 G C 0.294 175.273 174.900 0.132 0.000 1.217 200 G CA -0.052 45.082 45.100 0.056 0.000 0.989 200 G HN 0.886 nan 8.290 nan 0.000 0.490 201 G N -0.703 108.146 108.800 0.083 0.000 2.578 201 G HA2 -0.296 3.664 3.960 0.000 0.000 0.313 201 G HA3 -0.296 3.664 3.960 0.000 0.000 0.313 201 G C 1.346 176.259 174.900 0.022 0.000 1.324 201 G CA 0.538 45.674 45.100 0.059 0.000 0.955 201 G HN 1.074 nan 8.290 nan 0.000 0.541 202 L N -0.693 120.491 121.223 -0.066 0.000 2.189 202 L HA -0.098 4.242 4.340 0.000 0.000 0.214 202 L C 2.840 179.598 176.870 -0.186 0.000 1.097 202 L CA 1.661 56.403 54.840 -0.163 0.000 0.764 202 L CB -0.457 41.437 42.059 -0.275 0.000 0.900 202 L HN 0.432 nan 8.230 nan 0.000 0.436 203 F N -0.083 119.837 119.950 -0.050 0.000 2.365 203 F HA -0.174 4.353 4.527 0.000 0.000 0.300 203 F C 2.514 178.291 175.800 -0.039 0.000 1.090 203 F CA 1.305 59.266 58.000 -0.065 0.000 1.408 203 F CB -0.253 38.646 39.000 -0.168 0.000 1.060 203 F HN 0.016 nan 8.300 nan 0.000 0.534 204 K N -0.240 120.234 120.400 0.123 0.000 2.240 204 K HA -0.047 4.273 4.320 0.000 0.000 0.202 204 K C 2.414 179.029 176.600 0.025 0.000 1.053 204 K CA 0.956 57.286 56.287 0.072 0.000 0.973 204 K CB -0.102 32.431 32.500 0.055 0.000 0.924 204 K HN 0.171 nan 8.250 nan 0.000 0.477 205 S N 0.025 115.727 115.700 0.003 0.000 2.345 205 S HA -0.055 4.415 4.470 0.000 0.000 0.219 205 S C 1.226 175.802 174.600 -0.040 0.000 1.031 205 S CA 0.779 58.968 58.200 -0.018 0.000 0.984 205 S CB -0.332 62.855 63.200 -0.022 0.000 0.874 205 S HN 0.149 nan 8.310 nan 0.000 0.451 206 S N 1.477 117.141 115.700 -0.061 0.000 2.416 206 S HA 0.257 4.727 4.470 0.000 0.000 0.302 206 S C 0.946 175.490 174.600 -0.093 0.000 1.120 206 S CA -0.520 57.634 58.200 -0.077 0.000 1.067 206 S CB 0.687 63.829 63.200 -0.096 0.000 1.057 206 S HN 0.445 nan 8.310 nan 0.000 0.518 207 Q N 5.031 124.767 119.800 -0.105 0.000 2.118 207 Q HA -0.241 4.099 4.340 0.000 0.000 0.211 207 Q C 1.764 177.653 176.000 -0.185 0.000 0.998 207 Q CA 2.817 58.511 55.803 -0.181 0.000 0.872 207 Q CB -0.646 28.005 28.738 -0.146 0.000 0.925 207 Q HN 0.936 nan 8.270 nan 0.000 0.414 208 N N -1.600 117.046 118.700 -0.090 0.000 2.084 208 N HA -0.133 4.607 4.740 0.000 0.000 0.190 208 N C 1.458 176.960 175.510 -0.014 0.000 1.030 208 N CA 2.455 55.484 53.050 -0.035 0.000 0.849 208 N CB -0.651 37.821 38.487 -0.025 0.000 1.012 208 N HN 0.271 nan 8.380 nan 0.000 0.423 209 T N 0.089 114.610 114.554 -0.055 0.000 2.708 209 T HA -0.123 4.227 4.350 0.000 0.000 0.266 209 T C 1.816 176.558 174.700 0.070 0.000 1.037 209 T CA 1.177 63.237 62.100 -0.068 0.000 1.146 209 T CB -0.365 68.354 68.868 -0.249 0.000 0.865 209 T HN 0.310 nan 8.240 nan 0.000 0.435 210 R N 0.223 120.750 120.500 0.045 0.000 2.119 210 R HA -0.178 4.162 4.340 0.000 0.000 0.246 210 R C 2.173 178.654 176.300 0.301 0.000 1.146 210 R CA 1.898 58.094 56.100 0.162 0.000 0.962 210 R CB -0.286 30.001 30.300 -0.023 0.000 0.863 210 R HN 0.639 nan 8.270 nan 0.000 0.442 211 H N -1.060 118.096 119.070 0.143 0.000 2.448 211 H HA 0.029 4.585 4.556 0.000 0.000 0.292 211 H C 1.840 177.232 175.328 0.108 0.000 1.035 211 H CA 0.686 56.800 56.048 0.109 0.000 1.349 211 H CB 0.309 30.108 29.762 0.061 0.000 1.425 211 H HN 0.388 nan 8.280 nan 0.000 0.539 212 E N 0.652 120.997 120.200 0.242 0.000 2.085 212 E HA -0.210 4.140 4.350 0.000 0.000 0.194 212 E C 1.687 178.420 176.600 0.221 0.000 0.994 212 E CA 1.244 57.756 56.400 0.186 0.000 0.801 212 E CB -0.092 29.704 29.700 0.160 0.000 0.743 212 E HN 0.357 nan 8.360 nan 0.000 0.453 213 F N 1.359 121.432 119.950 0.205 0.000 2.084 213 F HA -0.139 4.388 4.527 0.000 0.000 0.296 213 F C 1.926 177.799 175.800 0.121 0.000 1.111 213 F CA 1.277 59.399 58.000 0.203 0.000 1.224 213 F CB -0.262 38.926 39.000 0.313 0.000 0.991 213 F HN -0.097 nan 8.300 nan 0.000 0.471 214 L N 0.282 121.465 121.223 -0.067 0.000 2.191 214 L HA -0.196 4.144 4.340 0.000 0.000 0.212 214 L C 2.693 179.424 176.870 -0.230 0.000 1.103 214 L CA 1.455 56.163 54.840 -0.220 0.000 0.769 214 L CB -0.693 41.407 42.059 0.067 0.000 0.908 214 L HN 0.196 nan 8.230 nan 0.000 0.438 215 R N 0.322 120.751 120.500 -0.118 0.000 2.148 215 R HA -0.098 4.242 4.340 0.000 0.000 0.223 215 R C 2.118 178.334 176.300 -0.139 0.000 1.088 215 R CA 1.143 57.181 56.100 -0.104 0.000 0.985 215 R CB 0.011 30.298 30.300 -0.022 0.000 0.880 215 R HN 0.312 nan 8.270 nan 0.000 0.451 216 A N 0.600 123.320 122.820 -0.167 0.000 1.984 216 A HA 0.150 4.470 4.320 0.000 0.000 0.214 216 A C 0.951 178.303 177.584 -0.387 0.000 1.173 216 A CA -0.001 51.964 52.037 -0.121 0.000 0.673 216 A CB 0.029 19.045 19.000 0.028 0.000 0.830 216 A HN 0.110 nan 8.150 nan 0.000 0.453 217 V N 0.100 119.708 119.914 -0.510 0.000 3.032 217 V HA 0.236 4.356 4.120 0.000 0.000 0.307 217 V C 0.872 176.680 176.094 -0.477 0.000 1.097 217 V CA 0.717 62.723 62.300 -0.491 0.000 1.191 217 V CB 0.372 31.877 31.823 -0.530 0.000 0.964 217 V HN 0.799 nan 8.190 nan 0.000 0.494 218 R N 2.642 122.924 120.500 -0.364 0.000 2.658 218 R HA -0.130 4.210 4.340 0.000 0.000 0.314 218 R C -0.934 175.170 176.300 -0.327 0.000 0.984 218 R CA 0.334 56.279 56.100 -0.259 0.000 0.654 218 R CB -2.255 27.931 30.300 -0.189 0.000 1.784 218 R HN 0.861 nan 8.270 nan 0.000 0.441 219 H N 3.150 122.221 119.070 0.001 0.000 2.439 219 H HA 0.133 4.689 4.556 0.000 0.000 0.239 219 H C -0.139 175.221 175.328 0.053 0.000 1.432 219 H CA -0.570 55.492 56.048 0.023 0.000 1.373 219 H CB 0.418 30.183 29.762 0.006 0.000 1.463 219 H HN 0.339 nan 8.280 nan 0.000 0.530 220 H N 4.040 123.153 119.070 0.071 0.000 3.440 220 H HA -0.073 4.483 4.556 0.000 0.000 0.232 220 H C -0.190 175.168 175.328 0.050 0.000 1.130 220 H CA 0.564 56.639 56.048 0.045 0.000 1.459 220 H CB -0.559 29.215 29.762 0.021 0.000 1.607 220 H HN 0.676 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.724 118.700 0.040 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.089 53.050 0.064 0.000 0.885 221 N CB 0.000 38.552 38.487 0.108 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667