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 2ehj_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKIVEVKHPL VKHKLGLMRE QDISTKRFRE LASEVGSLLT YEATADLETE DATA SEQUENCE KVTIEGWNGP VEIDQIKGKK ITVVPILRAG LGMMDGVLEN VPSARISVVG DATA SEQUENCE MYRNEETLEP VPYFQKLVSN IDERMALIVD PMLATGGSVI ATIDLLKKAG DATA SEQUENCE CSSIKVLVLV AAPEGIAALE KAHPDVELYT ASIDQGLNEH GYIIPGLGDA DATA SEQUENCE GDKIFGTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 1 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 2 K N 2.515 122.889 120.400 -0.044 0.000 2.315 2 K HA 0.298 4.618 4.320 0.000 0.000 0.291 2 K C -0.783 175.736 176.600 -0.135 0.000 1.074 2 K CA -0.038 56.199 56.287 -0.083 0.000 0.936 2 K CB -0.348 32.103 32.500 -0.082 0.000 1.049 2 K HN 0.349 nan 8.250 nan 0.000 0.471 3 I N 4.101 124.591 120.570 -0.133 0.000 2.436 3 I HA 0.263 4.433 4.170 0.000 0.000 0.289 3 I C -0.532 175.474 176.117 -0.185 0.000 1.010 3 I CA -1.141 60.067 61.300 -0.153 0.000 1.098 3 I CB 2.120 40.071 38.000 -0.082 0.000 1.266 3 I HN 0.053 nan 8.210 nan 0.000 0.434 4 V N 5.467 125.221 119.914 -0.267 0.000 2.531 4 V HA 0.312 4.432 4.120 0.000 0.000 0.301 4 V C -0.263 175.778 176.094 -0.087 0.000 1.034 4 V CA -0.584 61.588 62.300 -0.212 0.000 0.865 4 V CB 1.935 33.534 31.823 -0.374 0.000 0.995 4 V HN 0.758 nan 8.190 nan 0.000 0.424 5 E N 4.266 124.452 120.200 -0.024 0.000 2.256 5 E HA 0.394 4.744 4.350 0.000 0.000 0.243 5 E C -0.888 175.741 176.600 0.048 0.000 0.925 5 E CA -0.533 55.878 56.400 0.018 0.000 0.748 5 E CB 1.536 31.243 29.700 0.011 0.000 1.206 5 E HN 0.526 nan 8.360 nan 0.000 0.428 6 V N 5.362 125.326 119.914 0.083 0.000 2.539 6 V HA -0.106 4.014 4.120 0.000 0.000 0.300 6 V C 0.875 177.029 176.094 0.099 0.000 1.019 6 V CA 1.037 63.403 62.300 0.109 0.000 1.160 6 V CB 0.349 32.250 31.823 0.129 0.000 0.901 6 V HN 0.689 nan 8.190 nan 0.000 0.481 7 K N 2.882 123.343 120.400 0.102 0.000 2.514 7 K HA 0.179 4.499 4.320 0.000 0.000 0.207 7 K C 0.249 176.906 176.600 0.095 0.000 1.035 7 K CA -0.372 55.964 56.287 0.082 0.000 1.113 7 K CB 0.209 32.738 32.500 0.048 0.000 0.846 7 K HN 0.810 nan 8.250 nan 0.000 0.491 8 H N 2.570 121.663 119.070 0.038 0.000 3.004 8 H HA 0.006 4.562 4.556 0.000 0.000 0.316 8 H C -1.337 174.007 175.328 0.026 0.000 1.014 8 H CA -1.020 55.046 56.048 0.030 0.000 1.454 8 H CB 1.072 30.852 29.762 0.031 0.000 1.472 8 H HN -0.030 nan 8.280 nan 0.000 0.571 9 P HA -0.263 nan 4.420 nan 0.000 0.217 9 P C 1.524 178.907 177.300 0.138 0.000 1.151 9 P CA 1.317 64.424 63.100 0.012 0.000 0.849 9 P CB 0.328 31.977 31.700 -0.085 0.000 0.787 10 L N -0.967 120.425 121.223 0.282 0.000 2.083 10 L HA -0.116 4.224 4.340 0.000 0.000 0.209 10 L C 2.716 179.683 176.870 0.162 0.000 1.083 10 L CA 1.313 56.270 54.840 0.195 0.000 0.752 10 L CB -0.793 41.363 42.059 0.163 0.000 0.899 10 L HN -0.107 nan 8.230 nan 0.000 0.433 11 V N -0.040 119.972 119.914 0.164 0.000 2.270 11 V HA -0.275 3.845 4.120 0.000 0.000 0.245 11 V C 2.420 178.573 176.094 0.097 0.000 1.043 11 V CA 1.663 64.022 62.300 0.097 0.000 1.014 11 V CB -0.535 31.343 31.823 0.092 0.000 0.645 11 V HN 0.425 nan 8.190 nan 0.000 0.447 12 K N -0.731 119.735 120.400 0.110 0.000 2.113 12 K HA -0.245 4.075 4.320 0.000 0.000 0.208 12 K C 2.273 178.927 176.600 0.089 0.000 1.047 12 K CA 1.757 58.094 56.287 0.083 0.000 0.928 12 K CB -0.420 32.126 32.500 0.076 0.000 0.716 12 K HN 0.583 nan 8.250 nan 0.000 0.446 13 H N 1.722 120.808 119.070 0.026 0.000 2.276 13 H HA -0.060 4.496 4.556 0.000 0.000 0.301 13 H C 1.706 177.038 175.328 0.006 0.000 1.073 13 H CA 1.755 57.813 56.048 0.016 0.000 1.311 13 H CB 0.276 30.049 29.762 0.018 0.000 1.379 13 H HN 0.071 nan 8.280 nan 0.000 0.494 14 K N 0.072 120.569 120.400 0.162 0.000 2.097 14 K HA -0.132 4.188 4.320 0.000 0.000 0.206 14 K C 2.322 178.903 176.600 -0.031 0.000 1.049 14 K CA 1.078 57.402 56.287 0.062 0.000 0.933 14 K CB -0.078 32.459 32.500 0.061 0.000 0.717 14 K HN 0.112 nan 8.250 nan 0.000 0.442 15 L N 0.686 121.899 121.223 -0.017 0.000 2.093 15 L HA -0.036 4.304 4.340 0.000 0.000 0.208 15 L C 2.096 178.945 176.870 -0.036 0.000 1.085 15 L CA 1.771 56.593 54.840 -0.031 0.000 0.755 15 L CB -0.826 41.232 42.059 -0.002 0.000 0.904 15 L HN 0.183 nan 8.230 nan 0.000 0.435 16 G N -0.731 108.036 108.800 -0.055 0.000 2.443 16 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 16 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 16 G C 1.563 176.408 174.900 -0.092 0.000 1.131 16 G CA 0.906 45.962 45.100 -0.073 0.000 0.775 16 G HN 0.430 nan 8.290 nan 0.000 0.547 17 L N -0.187 120.958 121.223 -0.130 0.000 2.156 17 L HA 0.100 4.440 4.340 0.000 0.000 0.208 17 L C 2.875 179.736 176.870 -0.013 0.000 1.095 17 L CA 0.515 55.298 54.840 -0.095 0.000 0.770 17 L CB -0.241 41.755 42.059 -0.104 0.000 0.914 17 L HN 0.216 nan 8.230 nan 0.000 0.439 18 M N -0.765 118.824 119.600 -0.018 0.000 2.557 18 M HA -0.086 4.394 4.480 0.000 0.000 0.259 18 M C 1.695 178.098 176.300 0.172 0.000 1.086 18 M CA 1.107 56.432 55.300 0.042 0.000 1.096 18 M CB -0.161 32.356 32.600 -0.138 0.000 1.424 18 M HN 0.198 nan 8.290 nan 0.000 0.488 19 R N 1.026 121.578 120.500 0.088 0.000 2.297 19 R HA 0.045 4.385 4.340 0.000 0.000 0.197 19 R C -0.001 176.338 176.300 0.065 0.000 0.943 19 R CA 0.221 56.373 56.100 0.086 0.000 1.038 19 R CB -0.256 30.071 30.300 0.046 0.000 0.957 19 R HN 0.562 nan 8.270 nan 0.000 0.484 20 E N 2.598 122.833 120.200 0.058 0.000 2.217 20 E HA -0.034 4.316 4.350 0.000 0.000 0.279 20 E C 0.585 177.208 176.600 0.039 0.000 1.068 20 E CA -0.204 56.217 56.400 0.036 0.000 0.882 20 E CB 0.722 30.437 29.700 0.025 0.000 1.039 20 E HN 0.216 nan 8.360 nan 0.000 0.418 21 Q N 4.047 123.856 119.800 0.016 0.000 2.152 21 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 21 Q C 0.938 176.933 176.000 -0.009 0.000 0.985 21 Q CA 2.026 57.827 55.803 -0.004 0.000 0.863 21 Q CB -0.335 28.394 28.738 -0.016 0.000 0.904 21 Q HN 0.691 nan 8.270 nan 0.000 0.422 22 D N 0.993 121.393 120.400 0.000 0.000 2.310 22 D HA -0.108 4.532 4.640 0.000 0.000 0.212 22 D C 1.170 177.475 176.300 0.009 0.000 0.965 22 D CA 0.221 54.222 54.000 0.000 0.000 0.879 22 D CB -0.418 40.383 40.800 0.003 0.000 0.921 22 D HN 0.404 nan 8.370 nan 0.000 0.510 23 I N 1.785 122.373 120.570 0.029 0.000 3.141 23 I HA -0.141 4.029 4.170 0.000 0.000 0.295 23 I C 0.744 176.883 176.117 0.037 0.000 1.252 23 I CA 0.212 61.546 61.300 0.056 0.000 1.406 23 I CB 0.598 38.675 38.000 0.129 0.000 1.333 23 I HN 0.043 nan 8.210 nan 0.000 0.594 24 S N 3.446 119.179 115.700 0.055 0.000 2.690 24 S HA 0.302 4.772 4.470 0.000 0.000 0.291 24 S C 0.759 175.398 174.600 0.064 0.000 1.138 24 S CA -0.308 57.913 58.200 0.036 0.000 1.013 24 S CB 1.717 64.936 63.200 0.031 0.000 1.053 24 S HN 0.716 nan 8.310 nan 0.000 0.539 25 T N 1.256 115.828 114.554 0.030 0.000 2.708 25 T HA -0.095 4.255 4.350 0.000 0.000 0.266 25 T C 1.745 176.498 174.700 0.088 0.000 1.037 25 T CA 1.684 63.812 62.100 0.046 0.000 1.146 25 T CB -0.470 68.403 68.868 0.010 0.000 0.865 25 T HN 0.752 nan 8.240 nan 0.000 0.435 26 K N 0.651 121.081 120.400 0.050 0.000 2.020 26 K HA -0.184 4.136 4.320 0.000 0.000 0.212 26 K C 2.550 179.183 176.600 0.055 0.000 1.050 26 K CA 1.228 57.537 56.287 0.036 0.000 0.929 26 K CB -0.064 32.447 32.500 0.019 0.000 0.714 26 K HN -0.038 nan 8.250 nan 0.000 0.443 27 R N 0.223 120.765 120.500 0.071 0.000 2.081 27 R HA -0.116 4.224 4.340 0.000 0.000 0.235 27 R C 2.189 178.547 176.300 0.097 0.000 1.131 27 R CA 1.424 57.566 56.100 0.070 0.000 0.960 27 R CB -0.975 29.366 30.300 0.069 0.000 0.856 27 R HN 0.347 nan 8.270 nan 0.000 0.436 28 F N 1.099 121.044 119.950 -0.008 0.000 2.171 28 F HA -0.138 4.389 4.527 0.000 0.000 0.300 28 F C 2.510 178.304 175.800 -0.011 0.000 1.090 28 F CA 1.550 59.548 58.000 -0.004 0.000 1.293 28 F CB -0.102 38.900 39.000 0.004 0.000 1.013 28 F HN -0.063 nan 8.300 nan 0.000 0.486 29 R N 0.319 120.931 120.500 0.187 0.000 2.092 29 R HA -0.128 4.212 4.340 0.000 0.000 0.231 29 R C 2.149 178.427 176.300 -0.036 0.000 1.119 29 R CA 1.796 57.934 56.100 0.064 0.000 0.970 29 R CB -0.209 30.108 30.300 0.028 0.000 0.864 29 R HN 0.367 nan 8.270 nan 0.000 0.440 30 E N 0.291 120.475 120.200 -0.027 0.000 2.047 30 E HA -0.196 4.154 4.350 0.000 0.000 0.191 30 E C 2.036 178.595 176.600 -0.070 0.000 0.987 30 E CA 1.289 57.664 56.400 -0.041 0.000 0.799 30 E CB -0.085 29.602 29.700 -0.021 0.000 0.752 30 E HN 0.307 nan 8.360 nan 0.000 0.449 31 L N 0.605 121.769 121.223 -0.099 0.000 2.131 31 L HA -0.163 4.177 4.340 0.000 0.000 0.210 31 L C 2.496 179.258 176.870 -0.179 0.000 1.092 31 L CA 0.824 55.586 54.840 -0.130 0.000 0.759 31 L CB -0.361 41.605 42.059 -0.156 0.000 0.903 31 L HN 0.161 nan 8.230 nan 0.000 0.435 32 A N -1.519 121.150 122.820 -0.252 0.000 2.019 32 A HA -0.188 4.132 4.320 0.000 0.000 0.219 32 A C 2.506 180.023 177.584 -0.112 0.000 1.164 32 A CA 2.047 53.946 52.037 -0.229 0.000 0.644 32 A CB -0.371 18.489 19.000 -0.233 0.000 0.805 32 A HN 0.336 nan 8.150 nan 0.000 0.449 33 S N -1.142 114.506 115.700 -0.088 0.000 2.421 33 S HA -0.024 4.446 4.470 0.000 0.000 0.224 33 S C 1.840 176.409 174.600 -0.051 0.000 1.035 33 S CA 0.758 58.925 58.200 -0.056 0.000 0.953 33 S CB -0.145 63.027 63.200 -0.047 0.000 0.810 33 S HN 0.686 nan 8.310 nan 0.000 0.497 34 E N 0.619 120.785 120.200 -0.058 0.000 2.051 34 E HA -0.102 4.248 4.350 0.000 0.000 0.192 34 E C 2.020 178.589 176.600 -0.051 0.000 0.991 34 E CA 1.351 57.720 56.400 -0.051 0.000 0.799 34 E CB -0.188 29.485 29.700 -0.045 0.000 0.748 34 E HN 0.272 nan 8.360 nan 0.000 0.449 35 V N 1.107 120.989 119.914 -0.054 0.000 2.407 35 V HA -0.189 3.931 4.120 0.000 0.000 0.248 35 V C 2.371 178.446 176.094 -0.032 0.000 1.055 35 V CA 1.907 64.182 62.300 -0.042 0.000 1.049 35 V CB -0.990 30.805 31.823 -0.047 0.000 0.662 35 V HN 0.411 nan 8.190 nan 0.000 0.455 36 G N -0.401 108.377 108.800 -0.037 0.000 2.440 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 36 G C 1.819 176.706 174.900 -0.022 0.000 1.154 36 G CA 1.277 46.362 45.100 -0.024 0.000 0.767 36 G HN 0.528 nan 8.290 nan 0.000 0.552 37 S N 0.639 116.322 115.700 -0.028 0.000 2.343 37 S HA -0.042 4.428 4.470 0.000 0.000 0.219 37 S C 2.321 176.913 174.600 -0.014 0.000 1.033 37 S CA 1.085 59.272 58.200 -0.023 0.000 1.014 37 S CB -0.413 62.765 63.200 -0.037 0.000 0.915 37 S HN 0.321 nan 8.310 nan 0.000 0.435 38 L N 0.754 121.952 121.223 -0.041 0.000 2.081 38 L HA -0.162 4.178 4.340 0.000 0.000 0.212 38 L C 2.324 179.204 176.870 0.016 0.000 1.080 38 L CA 0.769 55.578 54.840 -0.051 0.000 0.754 38 L CB -0.587 41.414 42.059 -0.097 0.000 0.893 38 L HN 0.242 nan 8.230 nan 0.000 0.433 39 L N -0.591 120.637 121.223 0.008 0.000 2.093 39 L HA -0.134 4.206 4.340 0.000 0.000 0.208 39 L C 2.557 179.403 176.870 -0.040 0.000 1.085 39 L CA 1.852 56.701 54.840 0.015 0.000 0.755 39 L CB -0.871 41.198 42.059 0.018 0.000 0.904 39 L HN 0.171 nan 8.230 nan 0.000 0.435 40 T N -2.079 112.456 114.554 -0.032 0.000 2.821 40 T HA -0.236 4.114 4.350 0.000 0.000 0.267 40 T C 1.703 176.371 174.700 -0.053 0.000 1.046 40 T CA 1.420 63.480 62.100 -0.067 0.000 1.139 40 T CB -0.383 68.467 68.868 -0.030 0.000 0.871 40 T HN 0.342 nan 8.240 nan 0.000 0.454 41 Y N 1.777 122.013 120.300 -0.108 0.000 2.242 41 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 41 Y C 2.386 178.231 175.900 -0.092 0.000 1.137 41 Y CA 1.385 59.431 58.100 -0.091 0.000 1.181 41 Y CB -0.060 38.350 38.460 -0.082 0.000 0.989 41 Y HN 0.082 nan 8.280 nan 0.000 0.527 42 E N -0.088 120.127 120.200 0.024 0.000 2.204 42 E HA -0.062 4.288 4.350 0.000 0.000 0.194 42 E C 1.995 178.476 176.600 -0.199 0.000 0.989 42 E CA 1.059 57.454 56.400 -0.007 0.000 0.824 42 E CB -0.227 29.551 29.700 0.130 0.000 0.756 42 E HN 0.512 nan 8.360 nan 0.000 0.477 43 A N -0.564 121.969 122.820 -0.477 0.000 2.095 43 A HA 0.003 4.323 4.320 0.000 0.000 0.212 43 A C 1.901 179.246 177.584 -0.398 0.000 1.162 43 A CA 1.174 52.700 52.037 -0.852 0.000 0.753 43 A CB -0.188 18.160 19.000 -1.087 0.000 0.840 43 A HN 0.277 nan 8.150 nan 0.000 0.468 44 T N -3.448 110.931 114.554 -0.291 0.000 3.186 44 T HA 0.496 4.846 4.350 0.000 0.000 0.257 44 T C 1.282 175.852 174.700 -0.216 0.000 1.029 44 T CA 0.574 62.548 62.100 -0.210 0.000 0.916 44 T CB 0.362 69.126 68.868 -0.174 0.000 1.041 44 T HN 0.355 nan 8.240 nan 0.000 0.562 45 A N 2.727 125.409 122.820 -0.230 0.000 2.172 45 A HA -0.010 4.311 4.320 0.000 0.000 0.216 45 A C 1.900 179.416 177.584 -0.113 0.000 1.154 45 A CA 1.126 53.035 52.037 -0.212 0.000 0.701 45 A CB -0.304 18.593 19.000 -0.171 0.000 0.789 45 A HN 0.751 nan 8.150 nan 0.000 0.465 46 D N -0.863 119.490 120.400 -0.078 0.000 2.440 46 D HA 0.154 4.794 4.640 0.000 0.000 0.216 46 D C 0.151 176.425 176.300 -0.042 0.000 1.150 46 D CA -0.299 53.676 54.000 -0.042 0.000 0.832 46 D CB -0.305 40.490 40.800 -0.009 0.000 0.992 46 D HN 0.331 nan 8.370 nan 0.000 0.502 47 L N 1.465 122.652 121.223 -0.060 0.000 2.490 47 L HA 0.074 4.414 4.340 0.000 0.000 0.274 47 L C 0.929 177.778 176.870 -0.035 0.000 1.201 47 L CA 0.216 55.028 54.840 -0.048 0.000 0.869 47 L CB 0.737 42.761 42.059 -0.058 0.000 1.123 47 L HN 0.057 nan 8.230 nan 0.000 0.484 48 E N 1.904 122.088 120.200 -0.025 0.000 2.354 48 E HA 0.179 4.529 4.350 0.000 0.000 0.269 48 E C -0.771 175.819 176.600 -0.017 0.000 1.036 48 E CA -0.286 56.103 56.400 -0.018 0.000 0.876 48 E CB 0.937 30.629 29.700 -0.014 0.000 1.009 48 E HN 0.542 nan 8.360 nan 0.000 0.416 49 T N 3.093 117.639 114.554 -0.014 0.000 2.927 49 T HA 0.440 4.790 4.350 0.000 0.000 0.286 49 T C -0.980 173.716 174.700 -0.007 0.000 1.040 49 T CA -0.898 61.196 62.100 -0.010 0.000 1.010 49 T CB 1.302 70.165 68.868 -0.010 0.000 1.177 49 T HN 0.622 nan 8.240 nan 0.000 0.546 50 E N -0.056 120.142 120.200 -0.004 0.000 2.378 50 E HA 0.405 4.755 4.350 0.000 0.000 0.283 50 E C -1.478 175.121 176.600 -0.000 0.000 0.979 50 E CA -1.194 55.205 56.400 -0.002 0.000 0.795 50 E CB 1.210 30.909 29.700 -0.003 0.000 1.221 50 E HN 0.093 nan 8.360 nan 0.000 0.428 51 K N 1.184 121.584 120.400 0.001 0.000 2.202 51 K HA 0.557 4.877 4.320 0.000 0.000 0.264 51 K C -0.466 176.135 176.600 0.002 0.000 1.010 51 K CA -0.596 55.692 56.287 0.002 0.000 0.940 51 K CB 1.546 34.048 32.500 0.002 0.000 0.983 51 K HN 0.430 nan 8.250 nan 0.000 0.475 52 V N 1.018 120.933 119.914 0.003 0.000 3.077 52 V HA 0.221 4.341 4.120 0.000 0.000 0.299 52 V C -0.809 175.287 176.094 0.003 0.000 1.276 52 V CA -0.884 61.418 62.300 0.003 0.000 0.993 52 V CB 2.652 34.477 31.823 0.003 0.000 1.076 52 V HN 0.802 nan 8.190 nan 0.000 0.434 53 T N 5.374 119.929 114.554 0.001 0.000 2.797 53 T HA 0.800 5.150 4.350 0.000 0.000 0.279 53 T C -0.310 174.389 174.700 -0.000 0.000 0.991 53 T CA -0.193 61.907 62.100 -0.000 0.000 0.979 53 T CB 1.084 69.949 68.868 -0.004 0.000 0.943 53 T HN 0.707 nan 8.240 nan 0.000 0.444 54 I N -1.003 119.568 120.570 0.001 0.000 3.466 54 I HA 0.827 4.997 4.170 0.000 0.000 0.311 54 I C -0.980 175.134 176.117 -0.005 0.000 1.155 54 I CA -1.505 59.796 61.300 0.002 0.000 0.959 54 I CB 1.990 39.997 38.000 0.011 0.000 1.332 54 I HN 0.236 nan 8.210 nan 0.000 0.483 55 E N 1.559 121.757 120.200 -0.004 0.000 2.044 55 E HA 0.503 4.853 4.350 0.000 0.000 0.282 55 E C -0.009 176.589 176.600 -0.003 0.000 1.031 55 E CA -0.010 56.381 56.400 -0.016 0.000 0.824 55 E CB 1.064 30.755 29.700 -0.016 0.000 1.076 55 E HN 0.798 nan 8.360 nan 0.000 0.395 56 G N 3.064 111.852 108.800 -0.020 0.000 2.580 56 G HA2 -0.013 3.947 3.960 0.000 0.000 0.278 56 G HA3 -0.013 3.947 3.960 0.000 0.000 0.278 56 G C 0.853 175.744 174.900 -0.014 0.000 1.212 56 G CA -0.303 44.811 45.100 0.024 0.000 0.939 56 G HN 0.808 nan 8.290 nan 0.000 0.513 57 W N -0.340 120.960 121.300 0.000 0.000 2.313 57 W HA -0.118 4.542 4.660 0.000 0.000 0.293 57 W C 0.185 176.704 176.519 -0.000 0.000 1.216 57 W CA 1.014 58.359 57.345 -0.000 0.000 1.223 57 W CB -0.239 29.221 29.460 -0.000 0.000 1.138 57 W HN 0.460 nan 8.180 nan 0.000 0.535 58 N N 0.346 118.277 118.700 -1.282 0.000 2.750 58 N HA 0.383 5.123 4.740 0.000 0.000 0.253 58 N C 0.094 175.237 175.510 -0.612 0.000 1.408 58 N CA 0.472 52.797 53.050 -1.208 0.000 0.780 58 N CB 0.320 37.543 38.487 -2.107 0.000 1.191 58 N HN 0.240 nan 8.380 nan 0.000 0.511 59 G N 2.225 110.816 108.800 -0.349 0.000 2.756 59 G HA2 -0.207 3.753 3.960 0.000 0.000 0.678 59 G HA3 -0.207 3.753 3.960 0.000 0.000 0.678 59 G C -3.029 171.784 174.900 -0.145 0.000 1.349 59 G CA -1.143 43.833 45.100 -0.207 0.000 0.847 59 G HN 0.292 nan 8.290 nan 0.000 0.548 60 P HA 0.453 nan 4.420 nan 0.000 0.269 60 P C -0.227 177.047 177.300 -0.044 0.000 1.217 60 P CA -0.062 63.005 63.100 -0.055 0.000 0.783 60 P CB 1.346 33.021 31.700 -0.042 0.000 0.898 61 V N 0.505 120.408 119.914 -0.019 0.000 2.950 61 V HA 0.244 4.364 4.120 0.000 0.000 0.295 61 V C -1.241 174.857 176.094 0.007 0.000 1.297 61 V CA -0.752 61.547 62.300 -0.001 0.000 0.962 61 V CB 1.924 33.759 31.823 0.020 0.000 1.081 61 V HN 0.546 nan 8.190 nan 0.000 0.432 62 E N 5.801 126.007 120.200 0.009 0.000 2.229 62 E HA 0.630 4.980 4.350 0.000 0.000 0.283 62 E C -0.461 176.148 176.600 0.016 0.000 1.030 62 E CA -0.435 55.971 56.400 0.009 0.000 0.836 62 E CB 1.205 30.909 29.700 0.007 0.000 1.068 62 E HN 0.739 nan 8.360 nan 0.000 0.401 63 I N 0.196 120.774 120.570 0.014 0.000 3.294 63 I HA 0.577 4.747 4.170 0.000 0.000 0.311 63 I C -0.864 175.260 176.117 0.012 0.000 1.111 63 I CA -1.125 60.185 61.300 0.017 0.000 0.976 63 I CB 2.226 40.238 38.000 0.020 0.000 1.260 63 I HN 0.258 nan 8.210 nan 0.000 0.474 64 D N 2.079 122.486 120.400 0.011 0.000 2.192 64 D HA 0.434 5.074 4.640 0.000 0.000 0.246 64 D C -1.060 175.243 176.300 0.005 0.000 1.042 64 D CA -0.114 53.890 54.000 0.006 0.000 0.847 64 D CB 2.237 43.040 40.800 0.005 0.000 1.186 64 D HN 0.520 nan 8.370 nan 0.000 0.461 65 Q N 0.906 120.707 119.800 0.002 0.000 2.397 65 Q HA 0.460 4.800 4.340 0.000 0.000 0.275 65 Q C -0.364 175.634 176.000 -0.004 0.000 1.090 65 Q CA -0.867 54.936 55.803 0.000 0.000 0.809 65 Q CB 2.848 31.586 28.738 0.001 0.000 1.362 65 Q HN 0.383 nan 8.270 nan 0.000 0.431 66 I N 2.639 123.205 120.570 -0.007 0.000 2.406 66 I HA 0.047 4.217 4.170 0.000 0.000 0.293 66 I C 0.535 176.646 176.117 -0.010 0.000 1.101 66 I CA 0.163 61.456 61.300 -0.012 0.000 1.334 66 I CB 0.070 38.061 38.000 -0.016 0.000 1.421 66 I HN 0.316 nan 8.210 nan 0.000 0.513 67 K N 5.472 125.866 120.400 -0.010 0.000 2.319 67 K HA 0.419 4.739 4.320 0.000 0.000 0.265 67 K C 0.428 177.022 176.600 -0.010 0.000 1.000 67 K CA 0.609 56.891 56.287 -0.008 0.000 0.943 67 K CB 0.617 33.112 32.500 -0.008 0.000 0.950 67 K HN 0.834 nan 8.250 nan 0.000 0.485 68 G N 1.832 110.628 108.800 -0.008 0.000 2.661 68 G HA2 -0.186 3.774 3.960 0.000 0.000 0.685 68 G HA3 -0.186 3.774 3.960 0.000 0.000 0.685 68 G C -1.177 173.719 174.900 -0.008 0.000 1.298 68 G CA -0.751 44.344 45.100 -0.008 0.000 0.855 68 G HN 0.605 nan 8.290 nan 0.000 0.560 69 K N 0.524 120.919 120.400 -0.008 0.000 2.219 69 K HA 0.228 4.548 4.320 0.000 0.000 0.258 69 K C 0.910 177.505 176.600 -0.009 0.000 1.008 69 K CA -0.164 56.119 56.287 -0.007 0.000 0.928 69 K CB 0.517 33.013 32.500 -0.007 0.000 0.983 69 K HN 0.498 nan 8.250 nan 0.000 0.484 70 K N 2.245 122.641 120.400 -0.008 0.000 2.414 70 K HA 0.024 4.344 4.320 0.000 0.000 0.272 70 K C 0.666 177.260 176.600 -0.011 0.000 0.993 70 K CA -0.017 56.265 56.287 -0.009 0.000 0.964 70 K CB 0.132 32.629 32.500 -0.006 0.000 0.925 70 K HN 0.504 nan 8.250 nan 0.000 0.487 71 I N -1.591 118.970 120.570 -0.015 0.000 2.823 71 I HA 0.153 4.323 4.170 0.000 0.000 0.290 71 I C 0.191 176.299 176.117 -0.014 0.000 1.091 71 I CA -0.184 61.105 61.300 -0.018 0.000 1.365 71 I CB 1.286 39.270 38.000 -0.026 0.000 1.427 71 I HN 0.327 nan 8.210 nan 0.000 0.583 72 T N 4.533 119.078 114.554 -0.015 0.000 2.797 72 T HA 0.516 4.866 4.350 0.000 0.000 0.279 72 T C -0.576 174.117 174.700 -0.011 0.000 0.991 72 T CA -0.473 61.621 62.100 -0.010 0.000 0.979 72 T CB 0.996 69.858 68.868 -0.010 0.000 0.943 72 T HN 0.466 nan 8.240 nan 0.000 0.444 73 V N 5.762 125.673 119.914 -0.005 0.000 2.465 73 V HA 0.454 4.574 4.120 0.000 0.000 0.279 73 V C -0.015 176.082 176.094 0.005 0.000 1.045 73 V CA -0.553 61.745 62.300 -0.003 0.000 0.938 73 V CB 1.680 33.504 31.823 0.001 0.000 0.986 73 V HN 0.747 nan 8.190 nan 0.000 0.467 74 V N 7.159 127.075 119.914 0.003 0.000 2.276 74 V HA 0.296 4.416 4.120 0.000 0.000 0.268 74 V C -2.244 173.859 176.094 0.016 0.000 1.032 74 V CA -1.453 60.852 62.300 0.007 0.000 0.810 74 V CB 1.317 33.136 31.823 -0.007 0.000 1.060 74 V HN 0.755 nan 8.190 nan 0.000 0.446 75 P HA 0.323 nan 4.420 nan 0.000 0.281 75 P C -0.221 177.105 177.300 0.042 0.000 1.252 75 P CA -0.144 62.982 63.100 0.043 0.000 0.778 75 P CB 1.546 33.282 31.700 0.061 0.000 0.895 76 I N 4.351 124.940 120.570 0.032 0.000 2.436 76 I HA 0.067 4.237 4.170 0.000 0.000 0.289 76 I C 1.308 177.445 176.117 0.033 0.000 1.083 76 I CA -0.583 60.725 61.300 0.013 0.000 1.372 76 I CB 0.151 38.151 38.000 -0.001 0.000 1.408 76 I HN 0.218 nan 8.210 nan 0.000 0.516 77 L N 8.319 129.562 121.223 0.033 0.000 2.678 77 L HA -0.140 4.200 4.340 0.000 0.000 0.285 77 L C 1.145 178.042 176.870 0.044 0.000 1.233 77 L CA 0.957 55.839 54.840 0.070 0.000 0.920 77 L CB -0.153 41.977 42.059 0.118 0.000 1.176 77 L HN 0.850 nan 8.230 nan 0.000 0.495 78 R N 1.591 122.115 120.500 0.039 0.000 3.839 78 R HA -0.217 4.123 4.340 0.000 0.000 0.117 78 R C 1.338 177.731 176.300 0.155 0.000 0.578 78 R CA 1.074 57.088 56.100 -0.144 0.000 0.908 78 R CB -1.737 28.380 30.300 -0.305 0.000 0.890 78 R HN 0.673 nan 8.270 nan 0.000 0.599 79 A N 0.901 123.800 122.820 0.131 0.000 1.909 79 A HA -0.237 4.083 4.320 0.000 0.000 0.221 79 A C 2.165 179.891 177.584 0.237 0.000 1.223 79 A CA 3.847 56.044 52.037 0.267 0.000 0.658 79 A CB -1.462 17.623 19.000 0.143 0.000 0.831 79 A HN 0.857 nan 8.150 nan 0.000 0.462 80 G N -0.471 108.420 108.800 0.151 0.000 2.507 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 80 G C 1.470 176.444 174.900 0.124 0.000 1.119 80 G CA 1.172 46.339 45.100 0.113 0.000 0.751 80 G HN 0.525 nan 8.290 nan 0.000 0.574 81 L N 0.707 122.043 121.223 0.187 0.000 2.191 81 L HA 0.032 4.372 4.340 0.000 0.000 0.212 81 L C 3.011 179.928 176.870 0.078 0.000 1.103 81 L CA 0.712 55.646 54.840 0.157 0.000 0.769 81 L CB -0.478 41.737 42.059 0.260 0.000 0.908 81 L HN 0.301 nan 8.230 nan 0.000 0.438 82 G N -0.365 108.487 108.800 0.086 0.000 2.509 82 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 82 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 82 G C 1.441 176.339 174.900 -0.003 0.000 1.124 82 G CA 0.264 45.363 45.100 -0.000 0.000 0.776 82 G HN 0.336 nan 8.290 nan 0.000 0.547 83 M N -0.763 118.849 119.600 0.019 0.000 2.333 83 M HA 0.374 4.854 4.480 0.000 0.000 0.257 83 M C 1.988 178.289 176.300 0.001 0.000 1.078 83 M CA -0.194 55.106 55.300 -0.000 0.000 1.005 83 M CB 0.485 33.089 32.600 0.007 0.000 1.444 83 M HN 0.099 nan 8.290 nan 0.000 0.496 84 M N 1.413 121.020 119.600 0.012 0.000 2.117 84 M HA -0.172 4.308 4.480 0.000 0.000 0.262 84 M C 1.264 177.564 176.300 -0.000 0.000 1.065 84 M CA 2.031 57.339 55.300 0.012 0.000 1.114 84 M CB -0.252 32.363 32.600 0.026 0.000 1.361 84 M HN 0.100 nan 8.290 nan 0.000 0.408 85 D N -0.496 119.899 120.400 -0.009 0.000 2.092 85 D HA -0.128 4.512 4.640 0.000 0.000 0.193 85 D C 1.966 178.257 176.300 -0.015 0.000 0.994 85 D CA 1.791 55.783 54.000 -0.014 0.000 0.828 85 D CB -0.875 39.912 40.800 -0.022 0.000 0.963 85 D HN 0.519 nan 8.370 nan 0.000 0.450 86 G N 0.469 109.257 108.800 -0.020 0.000 2.446 86 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 86 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 86 G C 1.891 176.781 174.900 -0.016 0.000 1.168 86 G CA 1.005 46.091 45.100 -0.022 0.000 0.771 86 G HN 0.254 nan 8.290 nan 0.000 0.551 87 V N 1.009 120.915 119.914 -0.013 0.000 2.287 87 V HA -0.145 3.975 4.120 0.000 0.000 0.248 87 V C 2.914 179.003 176.094 -0.009 0.000 1.053 87 V CA 1.570 63.862 62.300 -0.012 0.000 1.027 87 V CB -0.444 31.373 31.823 -0.011 0.000 0.646 87 V HN 0.350 nan 8.190 nan 0.000 0.447 88 L N -0.424 120.796 121.223 -0.006 0.000 2.191 88 L HA -0.170 4.170 4.340 0.000 0.000 0.212 88 L C 2.498 179.366 176.870 -0.004 0.000 1.103 88 L CA 1.336 56.174 54.840 -0.004 0.000 0.769 88 L CB -0.608 41.450 42.059 -0.000 0.000 0.908 88 L HN 0.420 nan 8.230 nan 0.000 0.438 89 E N -0.062 120.134 120.200 -0.006 0.000 2.204 89 E HA -0.173 4.177 4.350 0.000 0.000 0.195 89 E C 1.691 178.291 176.600 -0.000 0.000 0.990 89 E CA 0.758 57.154 56.400 -0.006 0.000 0.821 89 E CB 0.021 29.714 29.700 -0.012 0.000 0.750 89 E HN 0.530 nan 8.360 nan 0.000 0.477 90 N N 0.301 119.003 118.700 0.003 0.000 2.305 90 N HA -0.059 4.681 4.740 0.000 0.000 0.179 90 N C 0.818 176.332 175.510 0.006 0.000 1.019 90 N CA 0.975 54.034 53.050 0.015 0.000 0.869 90 N CB 0.722 39.224 38.487 0.024 0.000 1.000 90 N HN 0.041 nan 8.380 nan 0.000 0.431 91 V N 0.124 120.036 119.914 -0.003 0.000 2.271 91 V HA 0.376 4.496 4.120 0.000 0.000 0.259 91 V C -1.991 174.100 176.094 -0.004 0.000 1.030 91 V CA -1.418 60.878 62.300 -0.007 0.000 0.957 91 V CB 1.305 33.118 31.823 -0.016 0.000 1.186 91 V HN -0.080 nan 8.190 nan 0.000 0.471 92 P HA -0.058 nan 4.420 nan 0.000 0.226 92 P C 0.957 178.258 177.300 0.001 0.000 1.146 92 P CA 1.068 64.168 63.100 0.000 0.000 0.773 92 P CB 0.409 32.109 31.700 0.001 0.000 0.772 93 S N -1.285 114.415 115.700 -0.000 0.000 2.559 93 S HA 0.361 4.831 4.470 0.000 0.000 0.226 93 S C 0.973 175.573 174.600 0.000 0.000 1.000 93 S CA -0.366 57.834 58.200 0.001 0.000 0.948 93 S CB 0.115 63.316 63.200 0.001 0.000 0.870 93 S HN 0.223 nan 8.310 nan 0.000 0.497 94 A N 2.610 125.428 122.820 -0.002 0.000 2.498 94 A HA 0.377 4.697 4.320 0.000 0.000 0.239 94 A C 0.381 177.966 177.584 0.002 0.000 1.068 94 A CA 0.003 52.038 52.037 -0.003 0.000 0.766 94 A CB 0.256 19.252 19.000 -0.007 0.000 1.003 94 A HN 0.203 nan 8.150 nan 0.000 0.497 95 R N 1.138 121.640 120.500 0.002 0.000 2.390 95 R HA 0.332 4.672 4.340 0.000 0.000 0.291 95 R C -0.601 175.706 176.300 0.011 0.000 1.070 95 R CA -0.302 55.803 56.100 0.007 0.000 1.014 95 R CB 0.238 30.541 30.300 0.005 0.000 1.007 95 R HN 0.632 nan 8.270 nan 0.000 0.466 96 I N 1.904 122.486 120.570 0.020 0.000 2.310 96 I HA 0.110 4.280 4.170 0.000 0.000 0.287 96 I C -0.055 176.085 176.117 0.037 0.000 1.073 96 I CA -0.101 61.216 61.300 0.029 0.000 1.216 96 I CB 0.918 38.940 38.000 0.037 0.000 1.415 96 I HN 0.277 nan 8.210 nan 0.000 0.480 97 S N 5.926 121.642 115.700 0.027 0.000 2.399 97 S HA 0.279 4.749 4.470 0.000 0.000 0.301 97 S C 0.088 174.711 174.600 0.039 0.000 1.093 97 S CA -0.658 57.557 58.200 0.025 0.000 1.077 97 S CB 0.970 64.170 63.200 0.000 0.000 0.980 97 S HN 0.481 nan 8.310 nan 0.000 0.494 98 V N 2.873 122.835 119.914 0.079 0.000 2.644 98 V HA 0.813 4.933 4.120 0.000 0.000 0.295 98 V C -0.440 175.708 176.094 0.089 0.000 1.053 98 V CA -0.394 61.972 62.300 0.112 0.000 0.987 98 V CB 1.401 33.340 31.823 0.193 0.000 1.006 98 V HN 0.460 nan 8.190 nan 0.000 0.472 99 V N 4.278 124.228 119.914 0.059 0.000 2.623 99 V HA 0.818 4.938 4.120 0.000 0.000 0.304 99 V C 0.499 176.569 176.094 -0.041 0.000 1.054 99 V CA 0.163 62.457 62.300 -0.010 0.000 0.882 99 V CB 1.591 33.382 31.823 -0.052 0.000 1.002 99 V HN 1.324 nan 8.190 nan 0.000 0.424 100 G N 5.319 114.027 108.800 -0.154 0.000 2.544 100 G HA2 0.793 4.753 3.960 0.000 0.000 0.313 100 G HA3 0.793 4.753 3.960 0.000 0.000 0.313 100 G C -0.851 173.406 174.900 -1.071 0.000 1.316 100 G CA -0.647 44.155 45.100 -0.497 0.000 0.944 100 G HN 0.688 nan 8.290 nan 0.000 0.489 101 M N 1.464 120.660 119.600 -0.672 0.000 2.501 101 M HA 0.509 4.989 4.480 0.000 0.000 0.293 101 M C -1.749 174.555 176.300 0.006 0.000 1.192 101 M CA -1.243 53.830 55.300 -0.378 0.000 0.886 101 M CB 2.640 35.143 32.600 -0.162 0.000 1.710 101 M HN 0.369 nan 8.290 nan 0.000 0.457 102 Y N 2.803 123.188 120.300 0.142 0.000 2.336 102 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 102 Y C -0.556 175.387 175.900 0.070 0.000 1.046 102 Y CA -0.028 58.182 58.100 0.183 0.000 1.198 102 Y CB 0.821 39.402 38.460 0.202 0.000 1.182 102 Y HN 0.706 nan 8.280 nan 0.000 0.502 103 R N 4.036 124.262 120.500 -0.457 0.000 2.575 103 R HA 0.610 4.950 4.340 0.000 0.000 0.293 103 R C -1.487 174.600 176.300 -0.354 0.000 0.983 103 R CA -0.981 54.955 56.100 -0.273 0.000 0.887 103 R CB 1.374 31.571 30.300 -0.172 0.000 1.184 103 R HN 0.534 nan 8.270 nan 0.000 0.445 104 N N 0.363 118.970 118.700 -0.155 0.000 3.283 104 N HA 0.100 4.840 4.740 0.000 0.000 0.338 104 N C 0.044 175.526 175.510 -0.046 0.000 1.517 104 N CA -0.808 52.191 53.050 -0.084 0.000 0.733 104 N CB 1.122 39.640 38.487 0.051 0.000 1.797 104 N HN 0.756 nan 8.380 nan 0.000 0.637 105 E N -0.192 120.004 120.200 -0.006 0.000 2.442 105 E HA -0.010 4.340 4.350 0.000 0.000 0.195 105 E C -0.012 176.598 176.600 0.017 0.000 1.030 105 E CA 0.809 57.210 56.400 0.002 0.000 0.869 105 E CB -0.041 29.683 29.700 0.039 0.000 0.857 105 E HN 0.616 nan 8.360 nan 0.000 0.505 106 E N 1.081 121.303 120.200 0.036 0.000 2.415 106 E HA 0.040 4.390 4.350 0.000 0.000 0.197 106 E C 0.295 176.922 176.600 0.046 0.000 1.007 106 E CA 0.202 56.629 56.400 0.044 0.000 0.890 106 E CB 0.167 29.904 29.700 0.061 0.000 0.891 106 E HN -0.085 nan 8.360 nan 0.000 0.496 107 T N 2.484 117.068 114.554 0.049 0.000 3.185 107 T HA 0.218 4.568 4.350 0.000 0.000 0.287 107 T C 1.046 175.758 174.700 0.021 0.000 1.051 107 T CA -0.078 62.053 62.100 0.052 0.000 1.051 107 T CB 0.062 68.972 68.868 0.070 0.000 1.034 107 T HN 0.133 nan 8.240 nan 0.000 0.685 108 L N 1.240 122.475 121.223 0.019 0.000 2.240 108 L HA 0.192 4.532 4.340 0.000 0.000 0.211 108 L C 1.566 178.440 176.870 0.007 0.000 1.106 108 L CA 0.957 55.801 54.840 0.008 0.000 0.793 108 L CB 0.144 42.207 42.059 0.007 0.000 0.927 108 L HN 0.442 nan 8.230 nan 0.000 0.446 109 E N 1.210 121.419 120.200 0.014 0.000 3.132 109 E HA 0.231 4.581 4.350 0.000 0.000 0.241 109 E C -2.305 174.308 176.600 0.021 0.000 1.196 109 E CA -1.718 54.690 56.400 0.013 0.000 0.869 109 E CB 1.293 31.000 29.700 0.012 0.000 1.387 109 E HN 0.018 nan 8.360 nan 0.000 0.393 110 P HA -0.011 nan 4.420 nan 0.000 0.264 110 P C -0.245 177.065 177.300 0.018 0.000 1.183 110 P CA 0.036 63.151 63.100 0.025 0.000 0.763 110 P CB 0.979 32.680 31.700 0.003 0.000 0.807 111 V N 4.946 124.880 119.914 0.033 0.000 2.604 111 V HA 0.367 4.487 4.120 0.000 0.000 0.305 111 V C -1.985 174.106 176.094 -0.006 0.000 1.043 111 V CA -2.132 60.178 62.300 0.018 0.000 0.888 111 V CB 1.721 33.566 31.823 0.037 0.000 0.995 111 V HN 0.575 nan 8.190 nan 0.000 0.429 112 P HA 0.112 nan 4.420 nan 0.000 0.271 112 P C -0.618 176.656 177.300 -0.043 0.000 1.216 112 P CA 0.069 63.083 63.100 -0.143 0.000 0.771 112 P CB 0.571 32.190 31.700 -0.136 0.000 0.864 113 Y N 1.533 121.895 120.300 0.103 0.000 2.478 113 Y HA 0.524 5.074 4.550 0.000 0.000 0.261 113 Y C 0.117 176.133 175.900 0.193 0.000 1.127 113 Y CA -0.995 57.176 58.100 0.118 0.000 1.288 113 Y CB -0.124 38.407 38.460 0.118 0.000 1.084 113 Y HN 0.213 nan 8.280 nan 0.000 0.530 114 F N 1.710 121.706 119.950 0.077 0.000 2.693 114 F HA 0.581 5.108 4.527 0.000 0.000 0.309 114 F C -1.997 173.789 175.800 -0.023 0.000 1.129 114 F CA -1.073 56.994 58.000 0.111 0.000 0.948 114 F CB 1.590 40.756 39.000 0.276 0.000 1.315 114 F HN 0.100 nan 8.300 nan 0.000 0.447 115 Q N 3.933 122.995 119.800 -1.230 0.000 2.574 115 Q HA 0.437 4.777 4.340 0.000 0.000 0.265 115 Q C -2.380 173.118 176.000 -0.837 0.000 0.975 115 Q CA -1.186 54.187 55.803 -0.717 0.000 0.923 115 Q CB 2.071 30.606 28.738 -0.337 0.000 1.518 115 Q HN 0.487 nan 8.270 nan 0.000 0.401 116 K N 3.303 123.477 120.400 -0.377 0.000 2.761 116 K HA 0.396 4.716 4.320 0.000 0.000 0.257 116 K C -1.632 174.930 176.600 -0.065 0.000 1.053 116 K CA -0.131 56.043 56.287 -0.190 0.000 1.035 116 K CB 0.898 33.388 32.500 -0.017 0.000 1.267 116 K HN 0.870 nan 8.250 nan 0.000 0.505 117 L N 2.515 123.694 121.223 -0.073 0.000 2.439 117 L HA 0.518 4.858 4.340 0.000 0.000 0.259 117 L C 1.038 177.895 176.870 -0.022 0.000 1.129 117 L CA -1.293 53.522 54.840 -0.041 0.000 0.803 117 L CB 1.022 43.051 42.059 -0.050 0.000 1.161 117 L HN 0.230 nan 8.230 nan 0.000 0.462 118 V N -1.436 118.470 119.914 -0.013 0.000 3.083 118 V HA 0.433 4.553 4.120 0.000 0.000 0.306 118 V C 0.483 176.570 176.094 -0.011 0.000 1.077 118 V CA -0.804 61.492 62.300 -0.006 0.000 1.073 118 V CB 1.262 33.083 31.823 -0.003 0.000 1.081 118 V HN 0.898 nan 8.190 nan 0.000 0.474 119 S N 1.429 117.124 115.700 -0.008 0.000 2.617 119 S HA 0.323 4.793 4.470 0.000 0.000 0.269 119 S C 0.387 174.982 174.600 -0.009 0.000 1.292 119 S CA 0.001 58.196 58.200 -0.009 0.000 1.010 119 S CB 0.325 63.522 63.200 -0.006 0.000 0.944 119 S HN 1.217 nan 8.310 nan 0.000 0.536 120 N N -0.708 117.986 118.700 -0.010 0.000 2.754 120 N HA -0.169 4.571 4.740 0.000 0.000 0.248 120 N C 0.232 175.735 175.510 -0.012 0.000 1.093 120 N CA 0.760 53.804 53.050 -0.010 0.000 0.699 120 N CB -1.512 36.971 38.487 -0.007 0.000 1.016 120 N HN 0.689 nan 8.380 nan 0.000 0.552 121 I N 1.741 122.302 120.570 -0.015 0.000 2.530 121 I HA -0.210 3.960 4.170 0.000 0.000 0.257 121 I C 1.827 177.934 176.117 -0.018 0.000 1.179 121 I CA 1.681 62.971 61.300 -0.018 0.000 1.440 121 I CB 0.004 37.991 38.000 -0.022 0.000 1.087 121 I HN 0.222 nan 8.210 nan 0.000 0.440 122 D N -0.364 120.027 120.400 -0.016 0.000 2.363 122 D HA -0.150 4.490 4.640 0.000 0.000 0.220 122 D C 0.955 177.248 176.300 -0.012 0.000 0.994 122 D CA 0.550 54.542 54.000 -0.014 0.000 0.890 122 D CB -0.291 40.502 40.800 -0.013 0.000 0.906 122 D HN 0.524 nan 8.370 nan 0.000 0.530 123 E N 0.133 120.326 120.200 -0.011 0.000 2.569 123 E HA 0.236 4.586 4.350 0.000 0.000 0.205 123 E C -0.058 176.535 176.600 -0.011 0.000 1.006 123 E CA -0.213 56.181 56.400 -0.010 0.000 0.985 123 E CB 0.652 30.347 29.700 -0.008 0.000 1.060 123 E HN 0.156 nan 8.360 nan 0.000 0.460 124 R N 0.435 120.927 120.500 -0.013 0.000 2.836 124 R HA 0.490 4.830 4.340 0.000 0.000 0.269 124 R C -0.696 175.594 176.300 -0.017 0.000 1.010 124 R CA -0.829 55.263 56.100 -0.014 0.000 0.930 124 R CB 1.820 32.112 30.300 -0.014 0.000 1.218 124 R HN 0.012 nan 8.270 nan 0.000 0.473 125 M N 1.220 120.809 119.600 -0.018 0.000 2.342 125 M HA 0.606 5.086 4.480 0.000 0.000 0.332 125 M C -1.171 175.116 176.300 -0.022 0.000 1.166 125 M CA -0.234 55.054 55.300 -0.020 0.000 1.086 125 M CB 1.520 34.106 32.600 -0.024 0.000 1.541 125 M HN 0.773 nan 8.290 nan 0.000 0.462 126 A N 5.505 128.311 122.820 -0.023 0.000 2.356 126 A HA 0.677 4.997 4.320 0.000 0.000 0.310 126 A C -1.429 176.141 177.584 -0.023 0.000 1.075 126 A CA -0.787 51.236 52.037 -0.024 0.000 0.746 126 A CB 0.963 19.947 19.000 -0.027 0.000 1.221 126 A HN 0.910 nan 8.150 nan 0.000 0.443 127 L N 4.130 125.338 121.223 -0.024 0.000 2.283 127 L HA 0.404 4.744 4.340 0.000 0.000 0.281 127 L C -0.584 176.278 176.870 -0.012 0.000 1.033 127 L CA -0.218 54.608 54.840 -0.024 0.000 0.848 127 L CB 0.766 42.801 42.059 -0.040 0.000 1.226 127 L HN 0.595 nan 8.230 nan 0.000 0.429 128 I N 3.638 124.205 120.570 -0.005 0.000 2.441 128 I HA 0.206 4.376 4.170 0.000 0.000 0.287 128 I C 0.011 176.135 176.117 0.011 0.000 1.049 128 I CA -0.177 61.123 61.300 0.000 0.000 1.381 128 I CB 1.727 39.726 38.000 -0.003 0.000 1.409 128 I HN 0.299 nan 8.210 nan 0.000 0.523 129 V N 6.106 126.029 119.914 0.015 0.000 2.531 129 V HA 0.591 4.711 4.120 0.000 0.000 0.301 129 V C -1.523 174.590 176.094 0.031 0.000 1.034 129 V CA -0.076 62.237 62.300 0.022 0.000 0.865 129 V CB 1.969 33.803 31.823 0.018 0.000 0.995 129 V HN 0.821 nan 8.190 nan 0.000 0.424 130 D N 5.829 126.250 120.400 0.035 0.000 2.861 130 D HA 0.532 5.172 4.640 0.000 0.000 0.216 130 D C -2.200 174.127 176.300 0.044 0.000 1.323 130 D CA -1.143 52.881 54.000 0.039 0.000 0.917 130 D CB 3.041 43.857 40.800 0.027 0.000 1.582 130 D HN 0.261 nan 8.370 nan 0.000 0.576 131 P HA -0.124 nan 4.420 nan 0.000 0.216 131 P C 0.067 177.401 177.300 0.056 0.000 1.167 131 P CA 1.517 64.655 63.100 0.063 0.000 0.914 131 P CB 0.168 31.930 31.700 0.103 0.000 0.793 132 M N -1.511 118.118 119.600 0.048 0.000 2.456 132 M HA 0.362 4.842 4.480 0.000 0.000 0.324 132 M C -0.610 175.700 176.300 0.017 0.000 1.124 132 M CA -1.107 54.214 55.300 0.035 0.000 0.959 132 M CB 1.740 34.357 32.600 0.028 0.000 1.692 132 M HN -0.253 nan 8.290 nan 0.000 0.444 133 L N 2.714 123.948 121.223 0.018 0.000 2.387 133 L HA 0.634 4.974 4.340 0.000 0.000 0.259 133 L C 0.377 177.250 176.870 0.006 0.000 1.050 133 L CA 0.128 54.975 54.840 0.012 0.000 0.922 133 L CB 0.397 42.469 42.059 0.021 0.000 1.280 133 L HN 0.890 nan 8.230 nan 0.000 0.449 134 A N 2.248 125.062 122.820 -0.010 0.000 1.849 134 A HA 0.047 4.367 4.320 0.000 0.000 0.214 134 A C 1.701 179.279 177.584 -0.010 0.000 1.269 134 A CA 1.420 53.448 52.037 -0.015 0.000 0.605 134 A CB -0.520 18.452 19.000 -0.047 0.000 0.937 134 A HN 0.671 nan 8.150 nan 0.000 0.461 135 T N -5.070 109.473 114.554 -0.018 0.000 3.022 135 T HA 0.433 4.783 4.350 0.000 0.000 0.250 135 T C 1.425 176.122 174.700 -0.006 0.000 1.060 135 T CA 1.139 63.232 62.100 -0.012 0.000 1.013 135 T CB 0.575 69.432 68.868 -0.018 0.000 0.982 135 T HN 1.838 nan 8.240 nan 0.000 0.508 136 G N 0.595 109.393 108.800 -0.003 0.000 2.268 136 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 136 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 136 G C 1.358 176.264 174.900 0.011 0.000 1.010 136 G CA 0.229 45.334 45.100 0.009 0.000 0.618 136 G HN 0.939 nan 8.290 nan 0.000 0.516 137 G N 0.971 109.771 108.800 -0.001 0.000 2.649 137 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 137 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 137 G C 2.016 176.917 174.900 0.002 0.000 1.189 137 G CA 2.439 47.538 45.100 -0.001 0.000 0.777 137 G HN 1.113 nan 8.290 nan 0.000 0.602 138 S N -0.227 115.466 115.700 -0.011 0.000 2.353 138 S HA -0.125 4.345 4.470 0.000 0.000 0.222 138 S C 2.485 177.084 174.600 -0.003 0.000 1.035 138 S CA 1.311 59.502 58.200 -0.016 0.000 1.025 138 S CB -0.543 62.638 63.200 -0.031 0.000 0.902 138 S HN 0.184 nan 8.310 nan 0.000 0.440 139 V N 2.634 122.552 119.914 0.008 0.000 2.295 139 V HA -0.189 3.931 4.120 0.000 0.000 0.246 139 V C 2.303 178.422 176.094 0.041 0.000 1.049 139 V CA 1.920 64.231 62.300 0.017 0.000 1.024 139 V CB -0.802 31.036 31.823 0.025 0.000 0.648 139 V HN 0.643 nan 8.190 nan 0.000 0.447 140 I N 0.605 121.223 120.570 0.081 0.000 2.454 140 I HA -0.104 4.066 4.170 0.000 0.000 0.254 140 I C 2.215 178.430 176.117 0.163 0.000 1.156 140 I CA 2.018 63.429 61.300 0.186 0.000 1.433 140 I CB -0.768 37.326 38.000 0.157 0.000 1.082 140 I HN 0.091 nan 8.210 nan 0.000 0.432 141 A N 0.350 123.212 122.820 0.070 0.000 1.930 141 A HA -0.169 4.151 4.320 0.000 0.000 0.217 141 A C 2.483 180.075 177.584 0.013 0.000 1.175 141 A CA 2.092 54.154 52.037 0.042 0.000 0.627 141 A CB -1.443 17.564 19.000 0.012 0.000 0.815 141 A HN 0.608 nan 8.150 nan 0.000 0.443 142 T N -1.632 112.917 114.554 -0.008 0.000 3.055 142 T HA 0.078 4.428 4.350 0.000 0.000 0.265 142 T C 1.660 176.326 174.700 -0.057 0.000 1.111 142 T CA 1.051 63.130 62.100 -0.035 0.000 1.118 142 T CB -0.493 68.353 68.868 -0.038 0.000 0.909 142 T HN 0.364 nan 8.240 nan 0.000 0.501 143 I N 0.980 121.501 120.570 -0.081 0.000 2.406 143 I HA -0.033 4.137 4.170 0.000 0.000 0.249 143 I C 2.221 178.225 176.117 -0.189 0.000 1.122 143 I CA 0.953 62.124 61.300 -0.215 0.000 1.431 143 I CB -0.238 37.465 38.000 -0.495 0.000 1.087 143 I HN 0.211 nan 8.210 nan 0.000 0.424 144 D N 1.093 121.463 120.400 -0.050 0.000 2.117 144 D HA -0.179 4.461 4.640 0.000 0.000 0.197 144 D C 2.240 178.531 176.300 -0.015 0.000 0.987 144 D CA 1.137 55.154 54.000 0.028 0.000 0.829 144 D CB -0.238 40.615 40.800 0.087 0.000 0.961 144 D HN 0.278 nan 8.370 nan 0.000 0.460 145 L N 0.520 121.726 121.223 -0.028 0.000 2.012 145 L HA -0.180 4.160 4.340 0.000 0.000 0.210 145 L C 2.418 179.260 176.870 -0.047 0.000 1.073 145 L CA 0.993 55.809 54.840 -0.039 0.000 0.748 145 L CB -0.128 41.902 42.059 -0.049 0.000 0.891 145 L HN 0.037 nan 8.230 nan 0.000 0.431 146 L N -0.616 120.571 121.223 -0.060 0.000 2.056 146 L HA -0.229 4.111 4.340 0.000 0.000 0.207 146 L C 2.636 179.474 176.870 -0.054 0.000 1.078 146 L CA 1.272 56.076 54.840 -0.059 0.000 0.749 146 L CB -0.440 41.577 42.059 -0.069 0.000 0.901 146 L HN 0.196 nan 8.230 nan 0.000 0.433 147 K N 0.199 120.560 120.400 -0.064 0.000 2.057 147 K HA -0.241 4.079 4.320 0.000 0.000 0.207 147 K C 2.179 178.764 176.600 -0.025 0.000 1.049 147 K CA 1.392 57.651 56.287 -0.047 0.000 0.931 147 K CB -0.072 32.400 32.500 -0.048 0.000 0.714 147 K HN 0.149 nan 8.250 nan 0.000 0.440 148 K N 0.697 121.085 120.400 -0.021 0.000 2.097 148 K HA -0.107 4.213 4.320 0.000 0.000 0.206 148 K C 1.914 178.502 176.600 -0.020 0.000 1.049 148 K CA 1.212 57.490 56.287 -0.015 0.000 0.933 148 K CB -0.062 32.431 32.500 -0.013 0.000 0.717 148 K HN 0.110 nan 8.250 nan 0.000 0.442 149 A N -0.014 122.790 122.820 -0.027 0.000 2.121 149 A HA 0.056 4.376 4.320 0.000 0.000 0.218 149 A C 1.480 179.051 177.584 -0.023 0.000 1.154 149 A CA 1.436 53.456 52.037 -0.028 0.000 0.679 149 A CB -0.423 18.556 19.000 -0.035 0.000 0.795 149 A HN 0.616 nan 8.150 nan 0.000 0.458 150 G N -2.764 106.023 108.800 -0.022 0.000 2.192 150 G HA2 -0.175 3.785 3.960 0.000 0.000 0.193 150 G HA3 -0.175 3.785 3.960 0.000 0.000 0.193 150 G C 0.250 175.138 174.900 -0.020 0.000 0.999 150 G CA -0.037 45.052 45.100 -0.018 0.000 0.659 150 G HN 0.946 nan 8.290 nan 0.000 0.503 151 C N 2.694 121.978 119.300 -0.027 0.000 2.585 151 C HA 0.658 5.118 4.460 0.000 0.000 0.406 151 C C 1.714 176.686 174.990 -0.029 0.000 1.312 151 C CA 0.801 59.802 59.018 -0.029 0.000 1.924 151 C CB 0.400 28.119 27.740 -0.036 0.000 2.578 151 C HN 1.071 nan 8.230 nan 0.000 0.580 152 S N 2.646 118.332 115.700 -0.022 0.000 2.855 152 S HA 0.276 4.746 4.470 0.000 0.000 0.249 152 S C -0.068 174.523 174.600 -0.015 0.000 1.033 152 S CA -0.222 57.967 58.200 -0.019 0.000 1.038 152 S CB 0.171 63.365 63.200 -0.011 0.000 0.960 152 S HN 0.853 nan 8.310 nan 0.000 0.548 153 S N 1.257 116.946 115.700 -0.018 0.000 2.673 153 S HA 0.634 5.104 4.470 0.000 0.000 0.256 153 S C -1.093 173.499 174.600 -0.015 0.000 1.141 153 S CA -0.579 57.614 58.200 -0.011 0.000 1.109 153 S CB 0.052 63.247 63.200 -0.009 0.000 1.101 153 S HN 0.455 nan 8.310 nan 0.000 0.471 154 I N 3.820 124.383 120.570 -0.012 0.000 2.498 154 I HA 0.524 4.694 4.170 0.000 0.000 0.290 154 I C -0.459 175.670 176.117 0.020 0.000 1.032 154 I CA -0.755 60.537 61.300 -0.013 0.000 1.073 154 I CB 2.360 40.333 38.000 -0.046 0.000 1.251 154 I HN 0.338 nan 8.210 nan 0.000 0.426 155 K N 4.594 125.011 120.400 0.029 0.000 2.316 155 K HA 0.725 5.045 4.320 0.000 0.000 0.251 155 K C -1.319 175.325 176.600 0.073 0.000 0.934 155 K CA -0.774 55.565 56.287 0.088 0.000 0.802 155 K CB 3.055 35.587 32.500 0.053 0.000 1.171 155 K HN 0.249 nan 8.250 nan 0.000 0.426 156 V N 4.395 124.387 119.914 0.130 0.000 2.417 156 V HA 0.384 4.504 4.120 0.000 0.000 0.291 156 V C -0.581 175.596 176.094 0.138 0.000 1.024 156 V CA -0.843 61.515 62.300 0.096 0.000 0.861 156 V CB 1.172 33.039 31.823 0.074 0.000 0.985 156 V HN 0.564 nan 8.190 nan 0.000 0.436 157 L N 5.767 127.039 121.223 0.080 0.000 2.305 157 L HA 0.729 5.069 4.340 0.000 0.000 0.284 157 L C -0.691 176.217 176.870 0.064 0.000 1.013 157 L CA -0.600 54.288 54.840 0.080 0.000 0.819 157 L CB 1.776 43.848 42.059 0.021 0.000 1.227 157 L HN 0.345 nan 8.230 nan 0.000 0.417 158 V N 3.903 123.861 119.914 0.074 0.000 2.876 158 V HA 0.338 4.458 4.120 0.000 0.000 0.312 158 V C 0.702 176.825 176.094 0.048 0.000 1.085 158 V CA -0.423 61.910 62.300 0.055 0.000 0.945 158 V CB 2.856 34.710 31.823 0.052 0.000 1.017 158 V HN 0.686 nan 8.190 nan 0.000 0.428 159 L N 2.995 124.240 121.223 0.037 0.000 2.013 159 L HA 0.136 4.476 4.340 0.000 0.000 0.204 159 L C 0.667 177.558 176.870 0.035 0.000 1.081 159 L CA 1.379 56.234 54.840 0.026 0.000 0.751 159 L CB -0.009 42.056 42.059 0.010 0.000 0.901 159 L HN 0.625 nan 8.230 nan 0.000 0.440 160 V N -2.770 117.169 119.914 0.042 0.000 2.815 160 V HA 0.900 5.020 4.120 0.000 0.000 0.314 160 V C -0.685 175.433 176.094 0.040 0.000 1.064 160 V CA -0.605 61.721 62.300 0.043 0.000 0.952 160 V CB 1.611 33.467 31.823 0.054 0.000 1.020 160 V HN 0.133 nan 8.190 nan 0.000 0.439 161 A N 2.562 125.403 122.820 0.035 0.000 2.486 161 A HA 0.990 5.310 4.320 0.000 0.000 0.300 161 A C -0.283 177.316 177.584 0.026 0.000 1.048 161 A CA -0.308 51.746 52.037 0.028 0.000 0.696 161 A CB 1.626 20.640 19.000 0.025 0.000 1.278 161 A HN 2.338 nan 8.150 nan 0.000 0.405 162 A N 2.812 125.645 122.820 0.022 0.000 2.305 162 A HA 0.754 5.074 4.320 0.000 0.000 0.322 162 A C -1.909 175.684 177.584 0.015 0.000 1.187 162 A CA -1.823 50.227 52.037 0.021 0.000 0.825 162 A CB 0.520 19.534 19.000 0.022 0.000 1.164 162 A HN 0.470 nan 8.150 nan 0.000 0.498 163 P HA -0.218 nan 4.420 nan 0.000 0.217 163 P C 0.851 178.155 177.300 0.006 0.000 1.151 163 P CA 1.653 64.758 63.100 0.008 0.000 0.849 163 P CB 0.304 32.009 31.700 0.008 0.000 0.787 164 E N -0.604 119.600 120.200 0.007 0.000 2.021 164 E HA -0.166 4.184 4.350 0.000 0.000 0.200 164 E C 2.349 178.950 176.600 0.002 0.000 1.015 164 E CA 1.899 58.301 56.400 0.004 0.000 0.824 164 E CB -1.627 28.076 29.700 0.006 0.000 0.762 164 E HN 0.207 nan 8.360 nan 0.000 0.454 165 G N 0.812 109.615 108.800 0.005 0.000 2.459 165 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 165 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 165 G C 1.681 176.586 174.900 0.008 0.000 1.183 165 G CA 1.121 46.224 45.100 0.005 0.000 0.776 165 G HN 0.201 nan 8.290 nan 0.000 0.552 166 I N 1.444 122.019 120.570 0.008 0.000 2.248 166 I HA -0.274 3.896 4.170 0.000 0.000 0.248 166 I C 3.260 179.378 176.117 0.003 0.000 1.107 166 I CA 1.114 62.418 61.300 0.007 0.000 1.373 166 I CB -0.211 37.791 38.000 0.003 0.000 1.055 166 I HN 0.283 nan 8.210 nan 0.000 0.418 167 A N 0.548 123.368 122.820 -0.000 0.000 1.872 167 A HA -0.077 4.243 4.320 0.000 0.000 0.214 167 A C 2.563 180.141 177.584 -0.009 0.000 1.187 167 A CA 1.593 53.627 52.037 -0.005 0.000 0.614 167 A CB -0.777 18.220 19.000 -0.005 0.000 0.826 167 A HN 0.414 nan 8.150 nan 0.000 0.442 168 A N -0.183 122.632 122.820 -0.009 0.000 1.858 168 A HA -0.074 4.246 4.320 0.000 0.000 0.216 168 A C 2.142 179.715 177.584 -0.019 0.000 1.190 168 A CA 1.836 53.863 52.037 -0.017 0.000 0.617 168 A CB -0.788 18.205 19.000 -0.013 0.000 0.827 168 A HN 0.805 nan 8.150 nan 0.000 0.443 169 L N 0.245 121.472 121.223 0.006 0.000 2.043 169 L HA -0.202 4.138 4.340 0.000 0.000 0.212 169 L C 2.239 179.126 176.870 0.029 0.000 1.075 169 L CA 2.894 57.757 54.840 0.037 0.000 0.752 169 L CB -0.831 41.260 42.059 0.055 0.000 0.891 169 L HN 0.623 nan 8.230 nan 0.000 0.432 170 E N -0.590 119.618 120.200 0.012 0.000 2.110 170 E HA -0.292 4.058 4.350 0.000 0.000 0.193 170 E C 2.269 178.862 176.600 -0.012 0.000 0.988 170 E CA 1.381 57.785 56.400 0.007 0.000 0.804 170 E CB -0.163 29.537 29.700 -0.001 0.000 0.745 170 E HN 0.571 nan 8.360 nan 0.000 0.458 171 K N -0.329 120.053 120.400 -0.031 0.000 2.103 171 K HA -0.063 4.257 4.320 0.000 0.000 0.204 171 K C 1.872 178.416 176.600 -0.093 0.000 1.052 171 K CA 1.060 57.318 56.287 -0.049 0.000 0.945 171 K CB -0.054 32.418 32.500 -0.046 0.000 0.722 171 K HN 0.162 nan 8.250 nan 0.000 0.443 172 A N 0.104 122.833 122.820 -0.151 0.000 1.903 172 A HA -0.006 4.314 4.320 0.000 0.000 0.213 172 A C 0.090 177.369 177.584 -0.509 0.000 1.185 172 A CA 0.866 52.678 52.037 -0.374 0.000 0.628 172 A CB -0.169 18.543 19.000 -0.481 0.000 0.830 172 A HN 0.499 nan 8.150 nan 0.000 0.446 173 H N -1.414 117.653 119.070 -0.004 0.000 2.538 173 H HA 0.224 4.780 4.556 0.000 0.000 0.239 173 H C -2.213 173.113 175.328 -0.003 0.000 1.401 173 H CA -1.357 54.689 56.048 -0.003 0.000 1.499 173 H CB 1.125 30.887 29.762 -0.002 0.000 1.624 173 H HN 0.243 nan 8.280 nan 0.000 0.524 174 P HA -0.165 nan 4.420 nan 0.000 0.223 174 P C 0.736 178.064 177.300 0.045 0.000 1.151 174 P CA 1.050 64.180 63.100 0.050 0.000 0.787 174 P CB 0.449 32.163 31.700 0.024 0.000 0.788 175 D N -0.248 120.185 120.400 0.056 0.000 2.358 175 D HA 0.006 4.646 4.640 0.000 0.000 0.241 175 D C 0.381 176.698 176.300 0.029 0.000 1.094 175 D CA 0.031 54.052 54.000 0.035 0.000 0.907 175 D CB -0.202 40.618 40.800 0.033 0.000 0.893 175 D HN 0.058 nan 8.370 nan 0.000 0.528 176 V N 0.346 120.282 119.914 0.036 0.000 2.769 176 V HA 0.235 4.355 4.120 0.000 0.000 0.312 176 V C 0.075 176.186 176.094 0.028 0.000 1.058 176 V CA -0.893 61.424 62.300 0.028 0.000 0.952 176 V CB 2.333 34.171 31.823 0.025 0.000 1.019 176 V HN -0.015 nan 8.190 nan 0.000 0.445 177 E N 2.915 123.146 120.200 0.052 0.000 2.191 177 E HA 0.491 4.841 4.350 0.000 0.000 0.278 177 E C -1.085 175.549 176.600 0.056 0.000 0.972 177 E CA -0.488 55.935 56.400 0.039 0.000 0.804 177 E CB 2.194 31.989 29.700 0.160 0.000 1.110 177 E HN 0.383 nan 8.360 nan 0.000 0.394 178 L N 4.787 125.960 121.223 -0.084 0.000 2.316 178 L HA 0.375 4.715 4.340 0.000 0.000 0.280 178 L C -1.633 175.148 176.870 -0.147 0.000 1.006 178 L CA -0.751 54.073 54.840 -0.027 0.000 0.836 178 L CB 0.414 42.458 42.059 -0.026 0.000 1.221 178 L HN 0.619 nan 8.230 nan 0.000 0.418 179 Y N 2.887 123.193 120.300 0.009 0.000 2.331 179 Y HA 0.466 5.016 4.550 0.000 0.000 0.338 179 Y C 0.538 176.446 175.900 0.014 0.000 0.976 179 Y CA -0.375 57.732 58.100 0.012 0.000 1.137 179 Y CB 1.994 40.460 38.460 0.010 0.000 1.172 179 Y HN 0.411 nan 8.280 nan 0.000 0.478 180 T N 0.890 115.514 114.554 0.116 0.000 2.906 180 T HA 0.657 5.007 4.350 0.000 0.000 0.295 180 T C 0.564 175.308 174.700 0.074 0.000 1.061 180 T CA -0.131 62.018 62.100 0.082 0.000 1.000 180 T CB 1.327 70.222 68.868 0.047 0.000 1.103 180 T HN 0.688 nan 8.240 nan 0.000 0.486 181 A N 2.174 125.030 122.820 0.060 0.000 2.081 181 A HA 0.519 4.839 4.320 0.000 0.000 0.214 181 A C 0.977 178.587 177.584 0.045 0.000 1.158 181 A CA 0.623 52.692 52.037 0.053 0.000 0.724 181 A CB -0.137 18.885 19.000 0.038 0.000 0.826 181 A HN 0.920 nan 8.150 nan 0.000 0.463 182 S N -1.077 114.647 115.700 0.039 0.000 2.548 182 S HA 0.547 5.017 4.470 0.000 0.000 0.278 182 S C -1.573 173.045 174.600 0.030 0.000 1.150 182 S CA -0.595 57.625 58.200 0.034 0.000 0.907 182 S CB 0.680 63.900 63.200 0.033 0.000 1.108 182 S HN 0.227 nan 8.310 nan 0.000 0.459 183 I N 4.047 124.632 120.570 0.025 0.000 2.371 183 I HA 0.341 4.511 4.170 0.000 0.000 0.282 183 I C -0.458 175.673 176.117 0.024 0.000 1.031 183 I CA -0.652 60.661 61.300 0.022 0.000 1.180 183 I CB 1.104 39.112 38.000 0.014 0.000 1.336 183 I HN 0.561 nan 8.210 nan 0.000 0.467 184 D N 3.847 124.264 120.400 0.028 0.000 2.414 184 D HA 0.118 4.758 4.640 0.000 0.000 0.251 184 D C 1.149 177.466 176.300 0.027 0.000 1.252 184 D CA -0.254 53.764 54.000 0.031 0.000 0.999 184 D CB 0.754 41.578 40.800 0.040 0.000 1.093 184 D HN 0.440 nan 8.370 nan 0.000 0.515 185 Q N -0.186 119.631 119.800 0.028 0.000 2.030 185 Q HA 0.111 4.451 4.340 0.000 0.000 0.204 185 Q C 0.888 176.903 176.000 0.026 0.000 0.986 185 Q CA 1.329 57.147 55.803 0.025 0.000 0.843 185 Q CB 0.036 28.789 28.738 0.026 0.000 0.904 185 Q HN 0.578 nan 8.270 nan 0.000 0.420 186 G N -1.125 107.695 108.800 0.033 0.000 2.392 186 G HA2 0.386 4.346 3.960 0.000 0.000 0.260 186 G HA3 0.386 4.346 3.960 0.000 0.000 0.260 186 G C -1.847 173.080 174.900 0.045 0.000 1.226 186 G CA -1.023 44.097 45.100 0.033 0.000 0.913 186 G HN 0.039 nan 8.290 nan 0.000 0.483 187 L N 1.083 122.333 121.223 0.046 0.000 2.322 187 L HA 0.567 4.907 4.340 0.000 0.000 0.269 187 L C -0.131 176.783 176.870 0.074 0.000 1.012 187 L CA -1.213 53.665 54.840 0.064 0.000 0.815 187 L CB 2.067 44.154 42.059 0.047 0.000 1.295 187 L HN 0.820 nan 8.230 nan 0.000 0.438 188 N N -0.864 117.904 118.700 0.113 0.000 2.518 188 N HA 0.194 4.934 4.740 0.000 0.000 0.284 188 N C 0.352 175.932 175.510 0.115 0.000 1.230 188 N CA -0.772 52.347 53.050 0.116 0.000 0.941 188 N CB 0.551 39.124 38.487 0.142 0.000 1.219 188 N HN 0.582 nan 8.380 nan 0.000 0.560 189 E N -0.727 119.523 120.200 0.083 0.000 2.164 189 E HA -0.290 4.060 4.350 0.000 0.000 0.206 189 E C 0.325 176.863 176.600 -0.104 0.000 1.032 189 E CA 2.008 58.385 56.400 -0.038 0.000 0.832 189 E CB -0.456 29.171 29.700 -0.121 0.000 0.742 189 E HN 0.638 nan 8.360 nan 0.000 0.460 190 H N -1.565 117.571 119.070 0.110 0.000 2.533 190 H HA 0.231 4.787 4.556 0.000 0.000 0.271 190 H C 1.159 176.615 175.328 0.213 0.000 1.000 190 H CA 0.586 56.734 56.048 0.168 0.000 1.149 190 H CB 0.698 30.578 29.762 0.196 0.000 1.375 190 H HN 0.355 nan 8.280 nan 0.000 0.582 191 G N -0.761 108.171 108.800 0.221 0.000 2.175 191 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 191 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 191 G C -0.281 174.630 174.900 0.020 0.000 0.982 191 G CA -0.314 44.835 45.100 0.083 0.000 0.641 191 G HN 0.316 nan 8.290 nan 0.000 0.527 192 Y N 0.358 120.696 120.300 0.063 0.000 2.301 192 Y HA 0.625 5.175 4.550 0.000 0.000 0.328 192 Y C 1.508 177.433 175.900 0.041 0.000 1.242 192 Y CA -0.891 57.237 58.100 0.046 0.000 1.323 192 Y CB 0.601 39.085 38.460 0.040 0.000 1.266 192 Y HN 0.131 nan 8.280 nan 0.000 0.527 193 I N 4.606 125.272 120.570 0.160 0.000 2.529 193 I HA 0.187 4.357 4.170 0.000 0.000 0.284 193 I C -0.174 176.015 176.117 0.121 0.000 1.082 193 I CA -0.191 61.175 61.300 0.109 0.000 1.406 193 I CB 0.353 38.400 38.000 0.078 0.000 1.405 193 I HN 0.437 nan 8.210 nan 0.000 0.548 194 I N 3.895 124.518 120.570 0.088 0.000 2.466 194 I HA 0.413 4.583 4.170 0.000 0.000 0.289 194 I C -2.480 173.669 176.117 0.053 0.000 1.026 194 I CA -2.250 59.093 61.300 0.072 0.000 1.078 194 I CB 1.828 39.867 38.000 0.065 0.000 1.249 194 I HN 0.245 nan 8.210 nan 0.000 0.429 195 P HA -0.039 nan 4.420 nan 0.000 0.215 195 P C 1.076 178.416 177.300 0.067 0.000 1.153 195 P CA 1.997 65.126 63.100 0.049 0.000 0.853 195 P CB 0.027 31.750 31.700 0.040 0.000 0.788 196 G N -0.122 108.722 108.800 0.074 0.000 2.578 196 G HA2 -0.170 3.790 3.960 0.000 0.000 0.275 196 G HA3 -0.170 3.790 3.960 0.000 0.000 0.275 196 G C -0.267 174.700 174.900 0.110 0.000 1.271 196 G CA 0.404 45.561 45.100 0.096 0.000 0.941 196 G HN 0.438 nan 8.290 nan 0.000 0.564 197 L N -2.813 118.497 121.223 0.146 0.000 3.449 197 L HA 0.692 5.032 4.340 0.000 0.000 0.347 197 L C 1.003 177.965 176.870 0.154 0.000 1.333 197 L CA 0.792 55.734 54.840 0.170 0.000 0.905 197 L CB 0.196 42.409 42.059 0.255 0.000 1.348 197 L HN 2.760 nan 8.230 nan 0.000 0.611 198 G N 0.337 109.229 108.800 0.153 0.000 2.645 198 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 198 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 198 G C -0.645 174.415 174.900 0.267 0.000 1.331 198 G CA 0.183 45.375 45.100 0.153 0.000 0.890 198 G HN 0.522 nan 8.290 nan 0.000 0.572 199 D N 1.509 122.059 120.400 0.251 0.000 2.416 199 D HA 0.513 5.153 4.640 0.000 0.000 0.240 199 D C 1.633 177.991 176.300 0.097 0.000 1.250 199 D CA 1.001 55.140 54.000 0.232 0.000 0.967 199 D CB 0.380 41.319 40.800 0.232 0.000 1.059 199 D HN 0.925 nan 8.370 nan 0.000 0.512 200 A N 3.538 126.439 122.820 0.134 0.000 1.917 200 A HA -0.141 4.179 4.320 0.000 0.000 0.219 200 A C 2.096 179.801 177.584 0.202 0.000 1.182 200 A CA 1.956 54.117 52.037 0.207 0.000 0.633 200 A CB -0.839 18.312 19.000 0.251 0.000 0.819 200 A HN 0.586 nan 8.150 nan 0.000 0.448 201 G N -0.346 108.541 108.800 0.145 0.000 2.480 201 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 201 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 201 G C 1.197 176.216 174.900 0.198 0.000 1.200 201 G CA 1.230 46.427 45.100 0.161 0.000 0.782 201 G HN 0.451 nan 8.290 nan 0.000 0.554 202 D N 0.465 120.922 120.400 0.094 0.000 2.123 202 D HA -0.056 4.584 4.640 0.000 0.000 0.196 202 D C 2.511 178.844 176.300 0.055 0.000 0.992 202 D CA 0.840 54.886 54.000 0.077 0.000 0.833 202 D CB -0.110 40.712 40.800 0.036 0.000 0.954 202 D HN 0.307 nan 8.370 nan 0.000 0.455 203 K N 0.107 120.475 120.400 -0.052 0.000 2.025 203 K HA -0.037 4.283 4.320 0.000 0.000 0.207 203 K C 2.346 178.903 176.600 -0.072 0.000 1.049 203 K CA 0.572 56.718 56.287 -0.235 0.000 0.933 203 K CB -0.102 31.926 32.500 -0.785 0.000 0.714 203 K HN 0.187 nan 8.250 nan 0.000 0.438 204 I N 0.045 120.690 120.570 0.126 0.000 2.226 204 I HA -0.260 3.910 4.170 0.000 0.000 0.245 204 I C 1.728 177.837 176.117 -0.012 0.000 1.100 204 I CA 1.463 62.873 61.300 0.183 0.000 1.374 204 I CB -0.145 38.013 38.000 0.263 0.000 1.057 204 I HN 0.038 nan 8.210 nan 0.000 0.413 205 F N 0.266 120.243 119.950 0.046 0.000 2.698 205 F HA 0.261 4.788 4.527 0.000 0.000 0.295 205 F C 1.805 177.614 175.800 0.015 0.000 1.124 205 F CA 0.599 58.618 58.000 0.033 0.000 1.426 205 F CB -0.189 38.830 39.000 0.032 0.000 1.120 205 F HN 0.146 nan 8.300 nan 0.000 0.583 206 G N 1.119 110.007 108.800 0.147 0.000 2.149 206 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 206 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 206 G C 0.379 175.324 174.900 0.074 0.000 1.018 206 G CA 0.435 45.577 45.100 0.071 0.000 0.728 206 G HN 0.482 nan 8.290 nan 0.000 0.508 207 T N -3.305 111.305 114.554 0.094 0.000 2.906 207 T HA 0.881 5.231 4.350 0.000 0.000 0.283 207 T C 0.085 174.806 174.700 0.034 0.000 1.098 207 T CA -0.142 61.995 62.100 0.062 0.000 0.960 207 T CB 2.304 71.210 68.868 0.062 0.000 1.776 207 T HN 0.233 nan 8.240 nan 0.000 0.594 208 K N 0.000 120.416 120.400 0.027 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.298 56.287 0.019 0.000 0.838 208 K CB 0.000 32.506 32.500 0.009 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543