REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a8r_1_J DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N -0.692 115.019 115.700 0.019 0.000 2.862 2 S HA 0.508 4.978 4.470 -0.000 0.000 0.300 2 S C -1.457 173.158 174.600 0.025 0.000 1.240 2 S CA -0.739 57.474 58.200 0.021 0.000 1.025 2 S CB -0.097 63.109 63.200 0.011 0.000 1.340 2 S HN 0.072 nan 8.310 nan 0.000 0.544 3 L N 2.743 123.977 121.223 0.019 0.000 2.467 3 L HA 0.354 4.693 4.340 -0.000 0.000 0.270 3 L C 0.935 177.802 176.870 -0.005 0.000 1.205 3 L CA -0.330 54.519 54.840 0.015 0.000 0.828 3 L CB 0.722 42.776 42.059 -0.009 0.000 1.101 3 L HN 0.811 nan 8.230 nan 0.000 0.479 4 S N 1.200 116.896 115.700 -0.006 0.000 2.624 4 S HA 0.159 4.628 4.470 -0.000 0.000 0.263 4 S C 0.820 175.392 174.600 -0.047 0.000 1.287 4 S CA -0.658 57.538 58.200 -0.007 0.000 0.990 4 S CB 1.132 64.350 63.200 0.030 0.000 0.950 4 S HN 0.592 nan 8.310 nan 0.000 0.561 5 K N 0.762 121.144 120.400 -0.031 0.000 2.063 5 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 5 K C 2.069 178.623 176.600 -0.077 0.000 1.048 5 K CA 1.994 58.254 56.287 -0.045 0.000 0.928 5 K CB -0.331 32.156 32.500 -0.022 0.000 0.713 5 K HN 0.648 nan 8.250 nan 0.000 0.442 6 E N 0.830 120.992 120.200 -0.063 0.000 2.051 6 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 6 E C 1.984 178.360 176.600 -0.374 0.000 0.991 6 E CA 1.339 57.685 56.400 -0.090 0.000 0.799 6 E CB -0.288 29.466 29.700 0.091 0.000 0.748 6 E HN 0.337 nan 8.360 nan 0.000 0.449 7 A N 1.218 123.710 122.820 -0.547 0.000 1.883 7 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 7 A C 2.383 179.675 177.584 -0.487 0.000 1.186 7 A CA 2.128 53.649 52.037 -0.860 0.000 0.624 7 A CB -1.037 17.730 19.000 -0.388 0.000 0.822 7 A HN 0.294 nan 8.150 nan 0.000 0.444 8 A N -0.212 122.435 122.820 -0.287 0.000 1.851 8 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 8 A C 2.208 179.675 177.584 -0.195 0.000 1.195 8 A CA 1.610 53.519 52.037 -0.213 0.000 0.622 8 A CB -0.774 18.143 19.000 -0.138 0.000 0.831 8 A HN 0.480 nan 8.150 nan 0.000 0.444 9 L N -0.505 120.625 121.223 -0.156 0.000 2.012 9 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 9 L C 2.598 179.418 176.870 -0.083 0.000 1.073 9 L CA 1.437 56.214 54.840 -0.105 0.000 0.748 9 L CB -0.705 41.313 42.059 -0.068 0.000 0.891 9 L HN 0.277 nan 8.230 nan 0.000 0.431 10 V N -0.747 119.109 119.914 -0.096 0.000 2.261 10 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 10 V C 2.535 178.687 176.094 0.096 0.000 1.047 10 V CA 2.187 64.510 62.300 0.038 0.000 1.015 10 V CB -0.814 31.067 31.823 0.098 0.000 0.642 10 V HN 0.511 nan 8.190 nan 0.000 0.446 11 H N 0.763 119.696 119.070 -0.229 0.000 2.353 11 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 11 H C 2.267 177.495 175.328 -0.167 0.000 1.103 11 H CA 2.367 58.205 56.048 -0.349 0.000 1.293 11 H CB -0.206 29.021 29.762 -0.892 0.000 1.372 11 H HN 0.576 nan 8.280 nan 0.000 0.501 12 E N -0.142 119.935 120.200 -0.203 0.000 2.031 12 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 12 E C 2.475 179.016 176.600 -0.097 0.000 0.994 12 E CA 1.018 57.284 56.400 -0.223 0.000 0.800 12 E CB -0.228 29.367 29.700 -0.174 0.000 0.752 12 E HN 0.560 nan 8.360 nan 0.000 0.447 13 A N 1.240 124.037 122.820 -0.038 0.000 1.917 13 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 13 A C 2.217 179.815 177.584 0.023 0.000 1.182 13 A CA 1.293 53.328 52.037 -0.004 0.000 0.633 13 A CB -0.731 18.277 19.000 0.013 0.000 0.819 13 A HN 0.139 nan 8.150 nan 0.000 0.448 14 L N -0.744 120.526 121.223 0.080 0.000 2.027 14 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 14 L C 2.575 179.496 176.870 0.085 0.000 1.074 14 L CA 1.188 56.095 54.840 0.112 0.000 0.745 14 L CB -0.663 41.538 42.059 0.236 0.000 0.898 14 L HN 0.254 nan 8.230 nan 0.000 0.433 15 V N 0.308 120.265 119.914 0.072 0.000 2.332 15 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 15 V C 2.804 178.894 176.094 -0.006 0.000 1.055 15 V CA 1.895 64.208 62.300 0.021 0.000 1.038 15 V CB -1.014 30.757 31.823 -0.087 0.000 0.651 15 V HN 0.507 nan 8.190 nan 0.000 0.450 16 A N 0.159 122.965 122.820 -0.024 0.000 1.892 16 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 16 A C 2.201 179.780 177.584 -0.008 0.000 1.188 16 A CA 2.144 54.167 52.037 -0.024 0.000 0.631 16 A CB -0.479 18.504 19.000 -0.029 0.000 0.822 16 A HN 0.476 nan 8.150 nan 0.000 0.447 17 R N -1.050 119.451 120.500 0.002 0.000 2.313 17 R HA 0.253 4.593 4.340 -0.000 0.000 0.199 17 R C 1.249 177.555 176.300 0.010 0.000 0.958 17 R CA 0.584 56.687 56.100 0.004 0.000 1.047 17 R CB -0.740 29.562 30.300 0.003 0.000 0.955 17 R HN 0.842 nan 8.270 nan 0.000 0.481 18 G N 0.382 109.192 108.800 0.017 0.000 2.198 18 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 18 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 18 G C 0.429 175.349 174.900 0.033 0.000 1.025 18 G CA 0.334 45.447 45.100 0.023 0.000 0.769 18 G HN 0.398 nan 8.290 nan 0.000 0.507 19 L N -0.589 120.661 121.223 0.045 0.000 2.640 19 L HA 0.247 4.587 4.340 -0.000 0.000 0.230 19 L C 1.179 178.102 176.870 0.089 0.000 1.123 19 L CA -0.314 54.556 54.840 0.050 0.000 0.900 19 L CB 0.070 42.146 42.059 0.029 0.000 1.146 19 L HN 0.161 nan 8.230 nan 0.000 0.484 20 E N 1.102 121.374 120.200 0.121 0.000 2.398 20 E HA 0.057 4.407 4.350 -0.000 0.000 0.263 20 E C -0.041 176.628 176.600 0.115 0.000 1.046 20 E CA 0.190 56.691 56.400 0.168 0.000 0.908 20 E CB 0.906 30.732 29.700 0.210 0.000 0.963 20 E HN -0.007 nan 8.360 nan 0.000 0.431 21 T N 4.486 119.111 114.554 0.118 0.000 2.916 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.303 21 T C -2.167 172.553 174.700 0.034 0.000 1.025 21 T CA -0.958 61.175 62.100 0.055 0.000 1.142 21 T CB 0.220 69.100 68.868 0.021 0.000 0.947 21 T HN 0.132 nan 8.240 nan 0.000 0.544 22 P HA 0.152 nan 4.420 nan 0.000 0.248 22 P C -0.964 176.328 177.300 -0.013 0.000 1.254 22 P CA 0.029 63.130 63.100 0.002 0.000 1.252 22 P CB -0.123 31.571 31.700 -0.009 0.000 1.465 23 L N 3.411 124.638 121.223 0.007 0.000 2.386 23 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 23 L C -0.175 176.705 176.870 0.015 0.000 0.993 23 L CA -0.808 54.032 54.840 -0.001 0.000 0.819 23 L CB 1.789 43.852 42.059 0.006 0.000 1.294 23 L HN 0.070 nan 8.230 nan 0.000 0.414 24 R N 4.037 124.539 120.500 0.003 0.000 2.404 24 R HA 0.541 4.881 4.340 -0.000 0.000 0.291 24 R C -2.191 174.117 176.300 0.012 0.000 1.025 24 R CA -1.602 54.500 56.100 0.004 0.000 0.991 24 R CB 0.380 30.673 30.300 -0.011 0.000 1.053 24 R HN 0.498 nan 8.270 nan 0.000 0.479 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C -2.386 174.914 177.300 -0.001 0.000 1.208 25 P CA -0.922 62.189 63.100 0.019 0.000 0.777 25 P CB 0.066 31.772 31.700 0.009 0.000 0.875 26 P HA -0.068 nan 4.420 nan 0.000 0.250 26 P C 0.772 178.049 177.300 -0.040 0.000 1.198 26 P CA 0.442 63.544 63.100 0.004 0.000 1.118 26 P CB -0.130 31.586 31.700 0.026 0.000 1.208 27 V N 2.000 121.862 119.914 -0.087 0.000 2.407 27 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 27 V C 0.717 176.557 176.094 -0.424 0.000 1.055 27 V CA 1.539 63.688 62.300 -0.251 0.000 1.049 27 V CB -0.985 30.679 31.823 -0.264 0.000 0.662 27 V HN 0.596 nan 8.190 nan 0.000 0.455 28 H N -1.852 117.231 119.070 0.020 0.000 2.954 28 H HA 0.331 4.887 4.556 -0.000 0.000 0.361 28 H C -0.604 174.738 175.328 0.023 0.000 1.122 28 H CA -0.625 55.436 56.048 0.020 0.000 1.217 28 H CB 1.280 31.054 29.762 0.020 0.000 1.776 28 H HN 0.172 nan 8.280 nan 0.000 0.533 29 E N 3.267 123.561 120.200 0.156 0.000 2.346 29 E HA 0.060 4.410 4.350 -0.000 0.000 0.317 29 E C -0.467 176.181 176.600 0.080 0.000 1.404 29 E CA -0.175 56.281 56.400 0.093 0.000 1.534 29 E CB 0.358 30.099 29.700 0.069 0.000 1.309 29 E HN 0.297 nan 8.360 nan 0.000 0.499 30 M N 1.911 121.565 119.600 0.089 0.000 2.188 30 M HA 0.088 4.568 4.480 -0.000 0.000 0.357 30 M C 0.007 176.337 176.300 0.051 0.000 1.204 30 M CA -0.472 54.864 55.300 0.060 0.000 1.095 30 M CB 0.858 33.496 32.600 0.063 0.000 1.604 30 M HN 0.081 nan 8.290 nan 0.000 0.464 31 D N 3.106 123.529 120.400 0.038 0.000 2.488 31 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 31 D C 0.409 176.732 176.300 0.038 0.000 1.138 31 D CA 0.328 54.349 54.000 0.036 0.000 0.873 31 D CB 0.763 41.580 40.800 0.028 0.000 1.183 31 D HN 0.743 nan 8.370 nan 0.000 0.458 32 N N 2.802 121.525 118.700 0.038 0.000 2.132 32 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 32 N C 1.294 176.823 175.510 0.031 0.000 1.015 32 N CA 1.465 54.538 53.050 0.038 0.000 0.864 32 N CB -0.025 38.481 38.487 0.033 0.000 1.006 32 N HN 0.584 nan 8.380 nan 0.000 0.430 33 E N -0.563 119.653 120.200 0.027 0.000 2.118 33 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 33 E C 1.565 178.181 176.600 0.026 0.000 0.992 33 E CA 1.517 57.932 56.400 0.024 0.000 0.804 33 E CB -0.178 29.538 29.700 0.028 0.000 0.741 33 E HN 0.425 nan 8.360 nan 0.000 0.458 34 T N 0.594 115.166 114.554 0.030 0.000 2.812 34 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 34 T C 1.788 176.514 174.700 0.044 0.000 1.042 34 T CA 0.774 62.893 62.100 0.032 0.000 1.140 34 T CB -0.091 68.794 68.868 0.028 0.000 0.870 34 T HN 0.109 nan 8.240 nan 0.000 0.445 35 R N 1.075 121.607 120.500 0.052 0.000 2.081 35 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 35 R C 2.557 178.901 176.300 0.073 0.000 1.131 35 R CA 1.163 57.307 56.100 0.072 0.000 0.960 35 R CB -0.138 30.207 30.300 0.076 0.000 0.856 35 R HN 0.374 nan 8.270 nan 0.000 0.436 36 K N 0.246 120.670 120.400 0.040 0.000 2.097 36 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 36 K C 2.287 178.889 176.600 0.004 0.000 1.049 36 K CA 1.774 58.064 56.287 0.004 0.000 0.933 36 K CB -0.057 32.407 32.500 -0.059 0.000 0.717 36 K HN 0.208 nan 8.250 nan 0.000 0.442 37 S N 1.405 117.116 115.700 0.019 0.000 2.383 37 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 37 S C 2.090 176.704 174.600 0.024 0.000 1.026 37 S CA 0.744 58.958 58.200 0.024 0.000 0.981 37 S CB -0.553 62.663 63.200 0.026 0.000 0.818 37 S HN 0.151 nan 8.310 nan 0.000 0.472 38 L N 0.827 122.077 121.223 0.045 0.000 2.027 38 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 38 L C 2.641 179.600 176.870 0.147 0.000 1.074 38 L CA 1.318 56.193 54.840 0.057 0.000 0.745 38 L CB -0.610 41.517 42.059 0.113 0.000 0.898 38 L HN 0.282 nan 8.230 nan 0.000 0.433 39 I N -0.094 120.599 120.570 0.204 0.000 2.226 39 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 39 I C 2.821 179.046 176.117 0.179 0.000 1.100 39 I CA 1.120 62.581 61.300 0.269 0.000 1.374 39 I CB -0.482 37.660 38.000 0.237 0.000 1.057 39 I HN 0.204 nan 8.210 nan 0.000 0.413 40 A N 1.026 123.895 122.820 0.081 0.000 1.908 40 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 40 A C 2.443 180.049 177.584 0.036 0.000 1.181 40 A CA 2.034 54.097 52.037 0.043 0.000 0.627 40 A CB -1.475 17.540 19.000 0.025 0.000 0.818 40 A HN 0.470 nan 8.150 nan 0.000 0.445 41 G N -1.270 107.523 108.800 -0.011 0.000 2.421 41 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 41 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 41 G C 1.505 176.349 174.900 -0.093 0.000 1.171 41 G CA 1.106 46.153 45.100 -0.088 0.000 0.775 41 G HN 0.680 nan 8.290 nan 0.000 0.543 42 H N -0.193 118.905 119.070 0.045 0.000 2.353 42 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 42 H C 2.805 178.164 175.328 0.051 0.000 1.090 42 H CA 1.419 57.496 56.048 0.049 0.000 1.327 42 H CB -0.174 29.625 29.762 0.062 0.000 1.383 42 H HN 0.199 nan 8.280 nan 0.000 0.508 43 M N 0.288 119.993 119.600 0.174 0.000 2.086 43 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 43 M C 2.377 178.718 176.300 0.069 0.000 1.067 43 M CA 1.172 56.539 55.300 0.112 0.000 1.116 43 M CB -1.339 31.306 32.600 0.076 0.000 1.348 43 M HN 0.147 nan 8.290 nan 0.000 0.407 44 T N 0.682 115.265 114.554 0.048 0.000 2.665 44 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 44 T C 1.778 176.495 174.700 0.029 0.000 1.035 44 T CA 1.439 63.556 62.100 0.028 0.000 1.151 44 T CB -0.145 68.731 68.868 0.013 0.000 0.862 44 T HN 0.320 nan 8.240 nan 0.000 0.438 45 E N 0.782 121.003 120.200 0.034 0.000 2.031 45 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 45 E C 2.330 178.958 176.600 0.047 0.000 0.994 45 E CA 0.888 57.311 56.400 0.038 0.000 0.800 45 E CB -0.508 29.221 29.700 0.049 0.000 0.752 45 E HN 0.516 nan 8.360 nan 0.000 0.447 46 I N 0.750 121.359 120.570 0.064 0.000 2.151 46 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 46 I C 2.633 178.776 176.117 0.043 0.000 1.080 46 I CA 1.229 62.564 61.300 0.059 0.000 1.339 46 I CB -0.304 37.740 38.000 0.074 0.000 1.039 46 I HN 0.108 nan 8.210 nan 0.000 0.409 47 M N -0.384 119.240 119.600 0.040 0.000 2.159 47 M HA -0.245 4.235 4.480 -0.000 0.000 0.263 47 M C 2.296 178.610 176.300 0.023 0.000 1.063 47 M CA 1.791 57.108 55.300 0.029 0.000 1.110 47 M CB -0.392 32.223 32.600 0.024 0.000 1.374 47 M HN 0.253 nan 8.290 nan 0.000 0.411 48 Q N 0.212 120.025 119.800 0.022 0.000 2.167 48 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 48 Q C 1.973 177.984 176.000 0.018 0.000 0.970 48 Q CA 1.023 56.837 55.803 0.017 0.000 0.855 48 Q CB -0.112 28.635 28.738 0.015 0.000 0.911 48 Q HN 0.529 nan 8.270 nan 0.000 0.438 49 L N 0.191 121.428 121.223 0.023 0.000 2.362 49 L HA -0.111 4.228 4.340 -0.000 0.000 0.219 49 L C 1.656 178.538 176.870 0.021 0.000 1.134 49 L CA 0.624 55.477 54.840 0.022 0.000 0.807 49 L CB 0.010 42.085 42.059 0.027 0.000 0.927 49 L HN 0.236 nan 8.230 nan 0.000 0.447 50 L N -0.834 120.402 121.223 0.022 0.000 2.607 50 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 50 L C 0.388 177.267 176.870 0.016 0.000 1.123 50 L CA -0.134 54.718 54.840 0.020 0.000 0.890 50 L CB -0.109 41.964 42.059 0.024 0.000 1.103 50 L HN 0.313 nan 8.230 nan 0.000 0.468 51 N N 0.504 119.212 118.700 0.015 0.000 2.741 51 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 51 N C -0.207 175.309 175.510 0.010 0.000 1.115 51 N CA 0.713 53.770 53.050 0.011 0.000 0.724 51 N CB -1.624 36.870 38.487 0.010 0.000 1.090 51 N HN 0.317 nan 8.380 nan 0.000 0.558 52 L N 0.634 121.864 121.223 0.011 0.000 2.349 52 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 52 L C 0.924 177.798 176.870 0.007 0.000 1.115 52 L CA -0.374 54.471 54.840 0.009 0.000 0.820 52 L CB 0.556 42.621 42.059 0.010 0.000 1.135 52 L HN -0.068 nan 8.230 nan 0.000 0.445 53 D N 2.988 123.391 120.400 0.004 0.000 2.435 53 D HA 0.133 4.773 4.640 -0.000 0.000 0.230 53 D C 0.971 177.272 176.300 0.002 0.000 1.215 53 D CA -0.023 53.979 54.000 0.003 0.000 0.947 53 D CB 0.582 41.382 40.800 0.001 0.000 1.048 53 D HN 0.398 nan 8.370 nan 0.000 0.512 54 L N 2.639 123.864 121.223 0.003 0.000 2.549 54 L HA -0.084 4.256 4.340 -0.000 0.000 0.230 54 L C 2.181 179.050 176.870 -0.002 0.000 1.162 54 L CA 0.643 55.484 54.840 0.002 0.000 0.834 54 L CB -0.249 41.813 42.059 0.004 0.000 0.947 54 L HN 0.444 nan 8.230 nan 0.000 0.452 55 A N -0.600 122.219 122.820 -0.002 0.000 2.014 55 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 55 A C 0.932 178.512 177.584 -0.006 0.000 1.163 55 A CA 0.366 52.401 52.037 -0.004 0.000 0.652 55 A CB -0.398 18.600 19.000 -0.004 0.000 0.808 55 A HN 0.389 nan 8.150 nan 0.000 0.449 56 D N 0.289 120.686 120.400 -0.005 0.000 2.455 56 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 56 D C 0.913 177.208 176.300 -0.009 0.000 1.138 56 D CA 0.515 54.511 54.000 -0.006 0.000 0.877 56 D CB 0.680 41.477 40.800 -0.005 0.000 1.187 56 D HN 0.361 nan 8.370 nan 0.000 0.451 57 D N 1.511 121.905 120.400 -0.011 0.000 2.182 57 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 57 D C 1.622 177.913 176.300 -0.014 0.000 0.986 57 D CA 1.140 55.132 54.000 -0.014 0.000 0.847 57 D CB -0.548 40.244 40.800 -0.014 0.000 0.942 57 D HN 0.258 nan 8.370 nan 0.000 0.467 58 S N -1.029 114.664 115.700 -0.012 0.000 2.406 58 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 58 S C 1.845 176.438 174.600 -0.012 0.000 1.020 58 S CA 0.306 58.499 58.200 -0.013 0.000 0.965 58 S CB -0.174 63.019 63.200 -0.012 0.000 0.798 58 S HN 0.303 nan 8.310 nan 0.000 0.488 59 L N 0.260 121.477 121.223 -0.009 0.000 2.408 59 L HA 0.217 4.557 4.340 -0.000 0.000 0.215 59 L C 2.389 179.257 176.870 -0.004 0.000 1.081 59 L CA 0.345 55.181 54.840 -0.006 0.000 0.840 59 L CB -0.396 41.661 42.059 -0.003 0.000 1.002 59 L HN 0.389 nan 8.230 nan 0.000 0.468 60 M N 0.300 119.896 119.600 -0.007 0.000 2.204 60 M HA -0.295 4.185 4.480 -0.000 0.000 0.255 60 M C 1.602 177.899 176.300 -0.004 0.000 1.073 60 M CA 1.998 57.294 55.300 -0.007 0.000 1.084 60 M CB -0.000 32.591 32.600 -0.014 0.000 1.289 60 M HN 0.131 nan 8.290 nan 0.000 0.419 61 E N -0.629 119.566 120.200 -0.009 0.000 2.489 61 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 61 E C 1.677 178.296 176.600 0.031 0.000 1.057 61 E CA 0.637 57.038 56.400 0.002 0.000 0.866 61 E CB -0.240 29.443 29.700 -0.028 0.000 0.916 61 E HN 0.576 nan 8.360 nan 0.000 0.500 62 T N 1.496 116.057 114.554 0.011 0.000 2.652 62 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 62 T C -0.792 173.908 174.700 -0.001 0.000 1.039 62 T CA 1.382 63.481 62.100 -0.002 0.000 1.153 62 T CB -1.092 67.769 68.868 -0.011 0.000 0.863 62 T HN 0.170 nan 8.240 nan 0.000 0.428 63 P HA -0.157 nan 4.420 nan 0.000 0.216 63 P C 1.443 178.756 177.300 0.021 0.000 1.153 63 P CA 1.085 64.195 63.100 0.017 0.000 0.858 63 P CB -0.126 31.595 31.700 0.035 0.000 0.789 64 H N -0.080 118.969 119.070 -0.034 0.000 2.357 64 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 64 H C 1.974 177.269 175.328 -0.056 0.000 1.082 64 H CA 1.440 57.468 56.048 -0.033 0.000 1.342 64 H CB 0.011 29.758 29.762 -0.025 0.000 1.389 64 H HN -0.008 nan 8.280 nan 0.000 0.511 65 R N -0.079 120.462 120.500 0.069 0.000 2.081 65 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 65 R C 2.705 178.911 176.300 -0.156 0.000 1.131 65 R CA 1.491 57.581 56.100 -0.017 0.000 0.960 65 R CB -0.033 30.260 30.300 -0.011 0.000 0.856 65 R HN 0.346 nan 8.270 nan 0.000 0.436 66 I N 0.318 120.767 120.570 -0.201 0.000 2.315 66 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 66 I C 2.565 178.407 176.117 -0.459 0.000 1.117 66 I CA 0.980 62.040 61.300 -0.400 0.000 1.404 66 I CB -0.423 37.353 38.000 -0.375 0.000 1.071 66 I HN 0.191 nan 8.210 nan 0.000 0.419 67 A N 1.069 123.743 122.820 -0.242 0.000 1.877 67 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 67 A C 2.422 179.922 177.584 -0.141 0.000 1.186 67 A CA 1.910 53.871 52.037 -0.127 0.000 0.620 67 A CB -0.555 18.372 19.000 -0.123 0.000 0.822 67 A HN 0.338 nan 8.150 nan 0.000 0.443 68 K N -0.905 119.354 120.400 -0.235 0.000 2.097 68 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 68 K C 2.109 178.629 176.600 -0.133 0.000 1.049 68 K CA 1.648 57.826 56.287 -0.183 0.000 0.933 68 K CB -0.237 32.150 32.500 -0.189 0.000 0.717 68 K HN 0.555 nan 8.250 nan 0.000 0.442 69 M N -0.194 119.292 119.600 -0.191 0.000 2.099 69 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 69 M C 1.567 177.761 176.300 -0.176 0.000 1.067 69 M CA 1.505 56.676 55.300 -0.214 0.000 1.124 69 M CB -0.117 32.301 32.600 -0.303 0.000 1.353 69 M HN 0.109 nan 8.290 nan 0.000 0.410 70 Y N -0.036 120.135 120.300 -0.215 0.000 2.114 70 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 70 Y C 2.519 178.395 175.900 -0.039 0.000 1.143 70 Y CA 1.350 59.330 58.100 -0.201 0.000 1.135 70 Y CB -1.350 37.134 38.460 0.040 0.000 0.980 70 Y HN 0.054 nan 8.280 nan 0.000 0.499 71 V N 0.100 120.115 119.914 0.168 0.000 2.255 71 V HA -0.205 3.915 4.120 -0.000 0.000 0.243 71 V C 1.764 177.885 176.094 0.045 0.000 1.038 71 V CA 2.199 64.564 62.300 0.109 0.000 1.008 71 V CB -0.463 31.406 31.823 0.077 0.000 0.645 71 V HN 0.278 nan 8.190 nan 0.000 0.449 72 D N -1.109 119.290 120.400 -0.002 0.000 2.333 72 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 72 D C 1.745 178.018 176.300 -0.045 0.000 0.984 72 D CA 0.574 54.562 54.000 -0.020 0.000 0.873 72 D CB 0.530 41.314 40.800 -0.028 0.000 0.935 72 D HN 0.589 nan 8.370 nan 0.000 0.521 73 E N 0.285 120.436 120.200 -0.082 0.000 2.720 73 E HA 0.144 4.494 4.350 -0.000 0.000 0.260 73 E C 2.071 178.574 176.600 -0.162 0.000 0.967 73 E CA -0.263 56.068 56.400 -0.116 0.000 1.055 73 E CB 0.035 29.656 29.700 -0.132 0.000 2.411 73 E HN 0.060 nan 8.360 nan 0.000 0.570 74 I N -0.626 119.775 120.570 -0.281 0.000 2.800 74 I HA -0.116 4.054 4.170 -0.000 0.000 0.266 74 I C 0.667 176.610 176.117 -0.290 0.000 1.249 74 I CA 1.283 62.360 61.300 -0.371 0.000 1.458 74 I CB -0.061 37.616 38.000 -0.538 0.000 1.093 74 I HN 0.012 nan 8.210 nan 0.000 0.466 75 F N 1.163 121.043 119.950 -0.117 0.000 2.735 75 F HA 0.267 4.794 4.527 -0.000 0.000 0.308 75 F C 2.302 177.991 175.800 -0.185 0.000 1.112 75 F CA -0.551 57.346 58.000 -0.172 0.000 1.235 75 F CB -0.674 38.228 39.000 -0.164 0.000 1.027 75 F HN 0.132 nan 8.300 nan 0.000 0.528 76 S N -0.565 115.121 115.700 -0.024 0.000 2.440 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 76 S C 2.288 176.758 174.600 -0.216 0.000 1.010 76 S CA 1.287 59.443 58.200 -0.073 0.000 0.972 76 S CB -0.896 62.270 63.200 -0.058 0.000 0.774 76 S HN 0.376 nan 8.310 nan 0.000 0.501 77 G N 1.230 109.778 108.800 -0.420 0.000 2.559 77 G HA2 0.100 4.060 3.960 -0.000 0.000 0.216 77 G HA3 0.100 4.060 3.960 -0.000 0.000 0.216 77 G C 1.259 175.562 174.900 -0.995 0.000 1.126 77 G CA 0.393 44.843 45.100 -1.082 0.000 0.778 77 G HN 0.543 nan 8.290 nan 0.000 0.543 78 L N -0.094 120.865 121.223 -0.441 0.000 2.217 78 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 78 L C 0.711 177.499 176.870 -0.136 0.000 1.107 78 L CA 0.333 55.013 54.840 -0.267 0.000 0.783 78 L CB 0.005 41.974 42.059 -0.149 0.000 0.919 78 L HN 0.088 nan 8.230 nan 0.000 0.442 79 D N -1.241 119.105 120.400 -0.089 0.000 2.373 79 D HA 0.038 4.678 4.640 -0.000 0.000 0.227 79 D C 0.476 176.877 176.300 0.167 0.000 1.091 79 D CA -0.408 53.630 54.000 0.062 0.000 0.840 79 D CB 0.840 41.675 40.800 0.059 0.000 1.060 79 D HN -0.012 nan 8.370 nan 0.000 0.502 80 Y N 2.358 122.760 120.300 0.169 0.000 2.716 80 Y HA -0.021 4.529 4.550 -0.000 0.000 0.302 80 Y C 2.205 178.183 175.900 0.131 0.000 1.160 80 Y CA 0.828 59.050 58.100 0.203 0.000 1.362 80 Y CB -0.071 38.401 38.460 0.020 0.000 0.988 80 Y HN 0.600 nan 8.280 nan 0.000 0.546 81 A N -0.283 122.670 122.820 0.222 0.000 2.168 81 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 81 A C 1.606 179.271 177.584 0.134 0.000 1.152 81 A CA 1.099 53.223 52.037 0.146 0.000 0.716 81 A CB -0.231 18.834 19.000 0.107 0.000 0.794 81 A HN 0.350 nan 8.150 nan 0.000 0.465 82 N N -1.198 117.611 118.700 0.181 0.000 2.230 82 N HA 0.134 4.874 4.740 -0.000 0.000 0.202 82 N C -0.311 175.278 175.510 0.130 0.000 1.119 82 N CA -0.249 52.901 53.050 0.168 0.000 0.851 82 N CB -0.043 38.550 38.487 0.177 0.000 0.990 82 N HN 0.452 nan 8.380 nan 0.000 0.497 83 F N 4.492 124.295 119.950 -0.246 0.000 2.572 83 F HA 0.146 4.673 4.527 -0.000 0.000 0.370 83 F C -1.555 174.023 175.800 -0.370 0.000 1.103 83 F CA -1.714 55.809 58.000 -0.795 0.000 1.286 83 F CB 0.438 39.050 39.000 -0.646 0.000 1.105 83 F HN -0.001 nan 8.300 nan 0.000 0.583 84 P HA 0.001 nan 4.420 nan 0.000 0.268 84 P C -1.444 175.741 177.300 -0.190 0.000 1.205 84 P CA -0.188 62.663 63.100 -0.415 0.000 0.771 84 P CB 0.480 31.887 31.700 -0.488 0.000 0.858 85 K N 3.100 123.456 120.400 -0.073 0.000 2.363 85 K HA 0.207 4.527 4.320 -0.000 0.000 0.289 85 K C 0.336 176.926 176.600 -0.017 0.000 1.063 85 K CA -0.340 55.945 56.287 -0.003 0.000 0.967 85 K CB 0.079 32.578 32.500 -0.001 0.000 0.987 85 K HN 0.368 nan 8.250 nan 0.000 0.473 86 I N 3.383 123.967 120.570 0.025 0.000 2.395 86 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 86 I C 0.890 177.017 176.117 0.016 0.000 1.023 86 I CA -0.135 61.175 61.300 0.016 0.000 1.350 86 I CB 0.729 38.770 38.000 0.069 0.000 1.409 86 I HN 0.620 nan 8.210 nan 0.000 0.507 87 T N 5.487 120.044 114.554 0.004 0.000 2.861 87 T HA 0.846 5.196 4.350 -0.000 0.000 0.287 87 T C -0.640 174.067 174.700 0.011 0.000 1.003 87 T CA -0.744 61.362 62.100 0.010 0.000 0.977 87 T CB 1.883 70.756 68.868 0.009 0.000 0.996 87 T HN 0.357 nan 8.240 nan 0.000 0.448 88 L N 2.656 123.889 121.223 0.018 0.000 2.359 88 L HA 0.795 5.135 4.340 -0.000 0.000 0.256 88 L C -0.613 176.274 176.870 0.029 0.000 1.026 88 L CA -1.484 53.370 54.840 0.024 0.000 0.828 88 L CB 2.267 44.338 42.059 0.021 0.000 1.406 88 L HN 0.841 nan 8.230 nan 0.000 0.413 89 I N -2.698 117.895 120.570 0.039 0.000 2.934 89 I HA 0.526 4.696 4.170 -0.000 0.000 0.306 89 I C -0.590 175.552 176.117 0.042 0.000 1.110 89 I CA -0.812 60.510 61.300 0.037 0.000 1.019 89 I CB 2.122 40.144 38.000 0.037 0.000 1.227 89 I HN 0.583 nan 8.210 nan 0.000 0.434 90 E N 2.645 122.866 120.200 0.034 0.000 2.376 90 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 90 E C -0.161 176.463 176.600 0.039 0.000 1.009 90 E CA -0.164 56.256 56.400 0.034 0.000 0.902 90 E CB 0.586 30.302 29.700 0.026 0.000 0.972 90 E HN 0.607 nan 8.360 nan 0.000 0.439 91 N N 4.160 122.886 118.700 0.044 0.000 3.193 91 N HA -0.027 4.713 4.740 -0.000 0.000 0.312 91 N C 0.169 175.697 175.510 0.030 0.000 1.261 91 N CA 0.311 53.387 53.050 0.044 0.000 1.208 91 N CB 0.065 38.583 38.487 0.052 0.000 1.471 91 N HN 0.408 nan 8.380 nan 0.000 0.548 92 K N 0.234 120.649 120.400 0.026 0.000 2.211 92 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 92 K C 1.324 177.934 176.600 0.016 0.000 1.050 92 K CA 1.176 57.474 56.287 0.019 0.000 0.945 92 K CB 0.039 32.550 32.500 0.018 0.000 0.732 92 K HN 0.341 nan 8.250 nan 0.000 0.451 93 M N 1.012 120.622 119.600 0.018 0.000 2.446 93 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 93 M C 0.064 176.369 176.300 0.009 0.000 1.066 93 M CA 1.210 56.518 55.300 0.013 0.000 1.087 93 M CB -0.518 32.090 32.600 0.013 0.000 1.406 93 M HN -0.029 nan 8.290 nan 0.000 0.459 94 K N -0.228 120.180 120.400 0.012 0.000 3.096 94 K HA -0.125 4.195 4.320 -0.000 0.000 0.266 94 K C -1.005 175.596 176.600 0.002 0.000 1.043 94 K CA -0.070 56.223 56.287 0.009 0.000 0.758 94 K CB -2.402 30.101 32.500 0.006 0.000 1.260 94 K HN 0.216 nan 8.250 nan 0.000 0.481 95 V N 2.286 122.200 119.914 0.000 0.000 2.470 95 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 95 V C 1.075 177.156 176.094 -0.021 0.000 1.040 95 V CA 0.558 62.849 62.300 -0.015 0.000 1.008 95 V CB 0.993 32.800 31.823 -0.027 0.000 0.990 95 V HN 0.410 nan 8.190 nan 0.000 0.477 96 D N 2.652 123.036 120.400 -0.027 0.000 2.720 96 D HA 0.193 4.833 4.640 -0.000 0.000 0.285 96 D C 0.030 176.302 176.300 -0.046 0.000 1.359 96 D CA -0.316 53.666 54.000 -0.030 0.000 0.818 96 D CB 0.681 41.468 40.800 -0.021 0.000 1.108 96 D HN 0.416 nan 8.370 nan 0.000 0.474 97 E N 1.035 121.202 120.200 -0.054 0.000 2.288 97 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 97 E C 0.516 177.072 176.600 -0.072 0.000 0.885 97 E CA -0.768 55.600 56.400 -0.053 0.000 0.767 97 E CB 2.585 32.264 29.700 -0.035 0.000 1.220 97 E HN 0.288 nan 8.360 nan 0.000 0.427 98 M N -0.241 119.338 119.600 -0.036 0.000 2.248 98 M HA 0.296 4.776 4.480 -0.000 0.000 0.337 98 M C -0.434 175.825 176.300 -0.068 0.000 1.121 98 M CA -0.206 55.088 55.300 -0.010 0.000 1.155 98 M CB 0.234 32.974 32.600 0.233 0.000 1.514 98 M HN -0.028 nan 8.290 nan 0.000 0.452 99 V N 2.801 122.594 119.914 -0.201 0.000 2.417 99 V HA 0.440 4.559 4.120 -0.000 0.000 0.291 99 V C -0.153 175.934 176.094 -0.012 0.000 1.024 99 V CA -0.419 61.785 62.300 -0.162 0.000 0.861 99 V CB 1.757 33.375 31.823 -0.341 0.000 0.985 99 V HN 1.039 nan 8.190 nan 0.000 0.436 100 T N 4.344 118.929 114.554 0.052 0.000 2.829 100 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 100 T C -0.522 174.222 174.700 0.073 0.000 0.999 100 T CA -0.481 61.675 62.100 0.095 0.000 0.983 100 T CB 1.818 70.731 68.868 0.076 0.000 0.968 100 T HN 0.307 nan 8.240 nan 0.000 0.446 101 V N 4.626 124.591 119.914 0.085 0.000 2.407 101 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 101 V C 0.216 176.330 176.094 0.034 0.000 1.018 101 V CA -0.983 61.352 62.300 0.060 0.000 0.842 101 V CB 1.110 32.977 31.823 0.074 0.000 0.996 101 V HN 0.853 nan 8.190 nan 0.000 0.426 102 R N 2.303 122.806 120.500 0.005 0.000 2.828 102 R HA 0.634 4.974 4.340 -0.000 0.000 0.264 102 R C -0.701 175.590 176.300 -0.015 0.000 1.022 102 R CA -0.716 55.369 56.100 -0.026 0.000 1.021 102 R CB 0.963 31.222 30.300 -0.069 0.000 1.163 102 R HN 0.519 nan 8.270 nan 0.000 0.494 103 D N 0.582 120.965 120.400 -0.027 0.000 2.689 103 D HA -0.160 4.480 4.640 -0.000 0.000 0.237 103 D C -0.429 175.868 176.300 -0.006 0.000 1.148 103 D CA 0.975 54.963 54.000 -0.020 0.000 0.656 103 D CB -1.009 39.780 40.800 -0.017 0.000 1.050 103 D HN 0.508 nan 8.370 nan 0.000 0.426 104 I N 0.779 121.349 120.570 0.000 0.000 2.471 104 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 104 I C 1.288 177.407 176.117 0.004 0.000 1.079 104 I CA 0.231 61.535 61.300 0.007 0.000 1.398 104 I CB 0.755 38.764 38.000 0.016 0.000 1.403 104 I HN -0.190 nan 8.210 nan 0.000 0.530 105 T N 7.857 122.413 114.554 0.003 0.000 2.853 105 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 105 T C -0.271 174.430 174.700 0.002 0.000 0.978 105 T CA 0.089 62.190 62.100 0.001 0.000 1.152 105 T CB 0.240 69.107 68.868 -0.001 0.000 0.914 105 T HN 0.316 nan 8.240 nan 0.000 0.539 106 L N 4.813 126.037 121.223 0.001 0.000 2.372 106 L HA 0.558 4.898 4.340 -0.000 0.000 0.274 106 L C -0.142 176.724 176.870 -0.006 0.000 0.988 106 L CA -0.496 54.345 54.840 0.001 0.000 0.833 106 L CB 1.538 43.601 42.059 0.005 0.000 1.236 106 L HN 0.720 nan 8.230 nan 0.000 0.410 107 T N 0.656 115.203 114.554 -0.012 0.000 2.791 107 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 107 T C -0.397 174.288 174.700 -0.027 0.000 0.999 107 T CA -0.558 61.530 62.100 -0.020 0.000 0.952 107 T CB 1.635 70.485 68.868 -0.029 0.000 0.938 107 T HN 0.489 nan 8.240 nan 0.000 0.444 108 S N 1.722 117.406 115.700 -0.027 0.000 2.806 108 S HA 0.854 5.324 4.470 -0.000 0.000 0.306 108 S C -1.091 173.502 174.600 -0.012 0.000 1.167 108 S CA -0.619 57.568 58.200 -0.021 0.000 0.847 108 S CB 1.813 65.000 63.200 -0.023 0.000 1.216 108 S HN 0.856 nan 8.310 nan 0.000 0.532 109 T N 1.499 116.063 114.554 0.016 0.000 2.928 109 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 109 T C -0.231 174.504 174.700 0.057 0.000 1.000 109 T CA -0.539 61.587 62.100 0.044 0.000 0.989 109 T CB 0.274 69.192 68.868 0.082 0.000 1.005 109 T HN 0.941 nan 8.240 nan 0.000 0.442 110 C N 2.985 122.355 119.300 0.116 0.000 2.637 110 C HA 0.394 4.854 4.460 -0.000 0.000 0.418 110 C C 1.840 176.970 174.990 0.234 0.000 1.319 110 C CA -0.500 58.629 59.018 0.184 0.000 1.949 110 C CB -0.373 27.537 27.740 0.284 0.000 2.639 110 C HN 1.084 nan 8.230 nan 0.000 0.594 111 E N 2.521 122.841 120.200 0.200 0.000 2.285 111 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 111 E C 1.769 178.534 176.600 0.275 0.000 0.997 111 E CA 1.305 57.875 56.400 0.282 0.000 0.845 111 E CB -0.181 29.608 29.700 0.148 0.000 0.782 111 E HN 0.879 nan 8.360 nan 0.000 0.491 112 S N 0.483 116.295 115.700 0.188 0.000 2.383 112 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 112 S C 1.230 175.758 174.600 -0.119 0.000 1.026 112 S CA 1.326 59.545 58.200 0.031 0.000 0.981 112 S CB -0.350 62.895 63.200 0.076 0.000 0.818 112 S HN 0.481 nan 8.310 nan 0.000 0.472 113 H N -1.584 117.601 119.070 0.192 0.000 3.360 113 H HA 0.414 4.969 4.556 -0.000 0.000 0.262 113 H C -0.648 174.878 175.328 0.330 0.000 1.149 113 H CA -0.309 55.846 56.048 0.178 0.000 1.181 113 H CB 0.438 30.290 29.762 0.151 0.000 1.564 113 H HN 0.188 nan 8.280 nan 0.000 0.565 114 F N 0.358 120.425 119.950 0.195 0.000 3.080 114 F HA -0.204 4.323 4.527 -0.000 0.000 0.292 114 F C -0.477 175.448 175.800 0.208 0.000 0.891 114 F CA -0.089 58.034 58.000 0.205 0.000 1.086 114 F CB -1.985 37.128 39.000 0.190 0.000 1.095 114 F HN -0.081 nan 8.300 nan 0.000 0.633 115 V N -0.507 119.597 119.914 0.317 0.000 2.881 115 V HA 0.446 4.566 4.120 -0.000 0.000 0.316 115 V C 0.922 177.108 176.094 0.154 0.000 1.070 115 V CA -0.870 61.558 62.300 0.213 0.000 0.976 115 V CB 2.084 34.035 31.823 0.214 0.000 1.038 115 V HN 0.179 nan 8.190 nan 0.000 0.446 116 T N 4.323 118.944 114.554 0.111 0.000 2.933 116 T HA 0.254 4.604 4.350 -0.000 0.000 0.306 116 T C -0.191 174.609 174.700 0.166 0.000 1.045 116 T CA 0.804 62.960 62.100 0.093 0.000 1.143 116 T CB -0.204 68.658 68.868 -0.011 0.000 1.003 116 T HN 0.350 nan 8.240 nan 0.000 0.540 117 I N 2.885 123.482 120.570 0.045 0.000 2.447 117 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 117 I C -0.516 175.591 176.117 -0.017 0.000 1.023 117 I CA -0.752 60.489 61.300 -0.098 0.000 1.083 117 I CB 1.891 39.731 38.000 -0.266 0.000 1.245 117 I HN 0.553 nan 8.210 nan 0.000 0.434 118 D N 5.171 125.588 120.400 0.027 0.000 2.381 118 D HA 0.704 5.344 4.640 -0.000 0.000 0.235 118 D C -0.238 176.063 176.300 0.001 0.000 1.068 118 D CA -0.081 53.952 54.000 0.055 0.000 0.832 118 D CB 1.501 42.406 40.800 0.175 0.000 1.101 118 D HN 0.677 nan 8.370 nan 0.000 0.515 119 G N 2.281 111.078 108.800 -0.006 0.000 2.749 119 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 119 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 119 G C -1.355 173.542 174.900 -0.005 0.000 1.352 119 G CA -0.837 44.258 45.100 -0.009 0.000 0.789 119 G HN 0.365 nan 8.290 nan 0.000 0.509 120 K N -0.622 119.773 120.400 -0.008 0.000 2.501 120 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 120 K C -0.878 175.719 176.600 -0.004 0.000 0.934 120 K CA -0.642 55.640 56.287 -0.009 0.000 0.797 120 K CB 2.650 35.136 32.500 -0.023 0.000 1.270 120 K HN 0.753 nan 8.250 nan 0.000 0.431 121 A N 1.396 124.218 122.820 0.004 0.000 2.340 121 A HA 0.729 5.049 4.320 -0.000 0.000 0.331 121 A C -0.771 176.822 177.584 0.015 0.000 1.140 121 A CA -0.521 51.526 52.037 0.016 0.000 0.801 121 A CB 1.402 20.419 19.000 0.028 0.000 1.234 121 A HN 0.525 nan 8.150 nan 0.000 0.469 122 T N 1.384 115.958 114.554 0.034 0.000 2.840 122 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 122 T C -0.906 173.886 174.700 0.152 0.000 0.991 122 T CA -0.265 61.859 62.100 0.039 0.000 0.964 122 T CB 1.121 69.949 68.868 -0.067 0.000 0.954 122 T HN 0.498 nan 8.240 nan 0.000 0.438 123 V N 2.447 122.445 119.914 0.140 0.000 2.540 123 V HA 0.914 5.034 4.120 -0.000 0.000 0.302 123 V C -0.206 175.993 176.094 0.176 0.000 1.035 123 V CA -0.779 61.600 62.300 0.132 0.000 0.873 123 V CB 1.657 33.518 31.823 0.063 0.000 0.992 123 V HN 1.079 nan 8.190 nan 0.000 0.428 124 A N 4.475 127.346 122.820 0.085 0.000 2.454 124 A HA 1.038 5.358 4.320 -0.000 0.000 0.302 124 A C -1.430 176.150 177.584 -0.006 0.000 1.079 124 A CA -0.598 51.495 52.037 0.094 0.000 0.731 124 A CB 1.984 21.125 19.000 0.235 0.000 1.299 124 A HN 1.536 nan 8.150 nan 0.000 0.413 125 Y N -1.057 119.290 120.300 0.079 0.000 2.604 125 Y HA 0.713 5.263 4.550 -0.000 0.000 0.331 125 Y C -1.722 174.325 175.900 0.244 0.000 1.158 125 Y CA -1.374 56.823 58.100 0.160 0.000 1.056 125 Y CB 0.757 39.246 38.460 0.048 0.000 1.330 125 Y HN 0.509 nan 8.280 nan 0.000 0.457 126 I N 4.338 125.043 120.570 0.224 0.000 2.307 126 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 126 I C -2.450 173.715 176.117 0.080 0.000 1.021 126 I CA -2.131 59.179 61.300 0.017 0.000 1.224 126 I CB 1.440 39.453 38.000 0.023 0.000 1.376 126 I HN 0.398 nan 8.210 nan 0.000 0.470 127 P HA 0.040 nan 4.420 nan 0.000 0.265 127 P C -0.088 177.282 177.300 0.117 0.000 1.193 127 P CA 0.090 63.282 63.100 0.154 0.000 0.765 127 P CB 1.163 32.892 31.700 0.048 0.000 0.823 128 K N 2.178 122.663 120.400 0.141 0.000 3.038 128 K HA 0.077 4.397 4.320 -0.000 0.000 0.232 128 K C 0.697 177.338 176.600 0.068 0.000 1.124 128 K CA 0.074 56.411 56.287 0.084 0.000 1.232 128 K CB 0.029 32.578 32.500 0.080 0.000 1.767 128 K HN 0.225 nan 8.250 nan 0.000 0.463 129 D N 0.468 120.906 120.400 0.065 0.000 2.327 129 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 129 D C 0.184 176.519 176.300 0.059 0.000 0.989 129 D CA 0.394 54.425 54.000 0.050 0.000 0.873 129 D CB 0.776 41.598 40.800 0.037 0.000 0.955 129 D HN 0.251 nan 8.370 nan 0.000 0.515 130 S N -0.587 115.161 115.700 0.079 0.000 2.599 130 S HA 0.637 5.107 4.470 -0.000 0.000 0.287 130 S C -0.645 174.041 174.600 0.143 0.000 1.105 130 S CA -0.823 57.427 58.200 0.084 0.000 0.899 130 S CB 2.732 65.966 63.200 0.055 0.000 1.100 130 S HN -0.183 nan 8.310 nan 0.000 0.482 131 V N 2.139 122.134 119.914 0.135 0.000 2.448 131 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 131 V C -0.154 176.020 176.094 0.134 0.000 1.025 131 V CA -0.752 61.671 62.300 0.204 0.000 0.859 131 V CB 1.390 33.300 31.823 0.145 0.000 0.988 131 V HN 0.944 nan 8.190 nan 0.000 0.431 132 I N 3.253 123.898 120.570 0.126 0.000 2.532 132 I HA 0.579 4.749 4.170 -0.000 0.000 0.292 132 I C 1.117 177.267 176.117 0.055 0.000 1.014 132 I CA -0.068 61.245 61.300 0.021 0.000 1.340 132 I CB 1.196 39.123 38.000 -0.121 0.000 1.422 132 I HN 0.752 nan 8.210 nan 0.000 0.528 133 G N 6.439 115.254 108.800 0.025 0.000 2.313 133 G HA2 0.115 4.075 3.960 -0.000 0.000 0.250 133 G HA3 0.115 4.075 3.960 -0.000 0.000 0.250 133 G C 0.816 175.734 174.900 0.030 0.000 1.281 133 G CA -0.351 44.765 45.100 0.028 0.000 0.917 133 G HN 0.806 nan 8.290 nan 0.000 0.501 134 L N 2.518 123.769 121.223 0.046 0.000 1.997 134 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 134 L C 3.266 180.152 176.870 0.025 0.000 1.074 134 L CA 2.148 57.018 54.840 0.050 0.000 0.763 134 L CB -0.515 41.574 42.059 0.050 0.000 0.890 134 L HN 0.740 nan 8.230 nan 0.000 0.434 135 S N -0.730 114.976 115.700 0.011 0.000 2.419 135 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 135 S C 1.904 176.491 174.600 -0.021 0.000 1.019 135 S CA 0.782 58.980 58.200 -0.003 0.000 0.982 135 S CB -0.280 62.915 63.200 -0.007 0.000 0.789 135 S HN 0.303 nan 8.310 nan 0.000 0.490 136 K N 1.758 122.140 120.400 -0.029 0.000 2.103 136 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 136 K C 2.051 178.614 176.600 -0.062 0.000 1.048 136 K CA 1.218 57.468 56.287 -0.062 0.000 0.930 136 K CB -0.911 31.553 32.500 -0.061 0.000 0.716 136 K HN 0.515 nan 8.250 nan 0.000 0.444 137 I N 1.758 122.308 120.570 -0.033 0.000 2.286 137 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 137 I C 2.004 178.117 176.117 -0.005 0.000 1.115 137 I CA 1.066 62.354 61.300 -0.020 0.000 1.392 137 I CB -0.378 37.629 38.000 0.011 0.000 1.065 137 I HN 0.254 nan 8.210 nan 0.000 0.418 138 N N 1.027 119.724 118.700 -0.005 0.000 2.080 138 N HA -0.146 4.593 4.740 -0.000 0.000 0.189 138 N C 1.941 177.445 175.510 -0.010 0.000 1.036 138 N CA 1.170 54.220 53.050 0.000 0.000 0.846 138 N CB -0.212 38.274 38.487 -0.002 0.000 1.015 138 N HN 0.412 nan 8.380 nan 0.000 0.423 139 R N 0.938 121.415 120.500 -0.039 0.000 2.091 139 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 139 R C 2.346 178.601 176.300 -0.074 0.000 1.136 139 R CA 0.954 57.012 56.100 -0.070 0.000 0.959 139 R CB -0.480 29.751 30.300 -0.116 0.000 0.856 139 R HN 0.274 nan 8.270 nan 0.000 0.437 140 I N 0.425 120.946 120.570 -0.083 0.000 2.179 140 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 140 I C 2.406 178.651 176.117 0.213 0.000 1.088 140 I CA 1.135 62.433 61.300 -0.002 0.000 1.357 140 I CB -0.336 37.670 38.000 0.011 0.000 1.051 140 I HN -0.047 nan 8.210 nan 0.000 0.409 141 V N 0.398 120.391 119.914 0.132 0.000 2.282 141 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 141 V C 2.529 178.705 176.094 0.136 0.000 1.057 141 V CA 1.782 64.166 62.300 0.139 0.000 1.032 141 V CB -0.656 31.206 31.823 0.066 0.000 0.645 141 V HN 0.470 nan 8.190 nan 0.000 0.447 142 Q N -1.347 118.497 119.800 0.073 0.000 2.167 142 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 142 Q C 2.066 178.068 176.000 0.003 0.000 0.970 142 Q CA 1.642 57.462 55.803 0.029 0.000 0.855 142 Q CB -0.417 28.322 28.738 0.002 0.000 0.911 142 Q HN 0.709 nan 8.270 nan 0.000 0.438 143 F N 0.376 120.228 119.950 -0.163 0.000 2.075 143 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 143 F C 1.719 177.291 175.800 -0.381 0.000 1.113 143 F CA 1.369 59.160 58.000 -0.348 0.000 1.218 143 F CB -0.421 38.229 39.000 -0.584 0.000 0.984 143 F HN -0.050 nan 8.300 nan 0.000 0.472 144 F N 0.376 120.286 119.950 -0.067 0.000 2.325 144 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 144 F C 2.493 178.209 175.800 -0.140 0.000 1.090 144 F CA 0.898 58.812 58.000 -0.143 0.000 1.392 144 F CB -1.212 37.809 39.000 0.036 0.000 1.053 144 F HN 0.089 nan 8.300 nan 0.000 0.521 145 A N -0.918 121.934 122.820 0.052 0.000 1.968 145 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 145 A C 1.473 179.032 177.584 -0.041 0.000 1.169 145 A CA 0.739 52.784 52.037 0.014 0.000 0.638 145 A CB -0.419 18.592 19.000 0.019 0.000 0.812 145 A HN 0.142 nan 8.150 nan 0.000 0.446 146 Q N 1.048 120.782 119.800 -0.111 0.000 3.159 146 Q HA 0.286 4.626 4.340 -0.000 0.000 0.280 146 Q C -0.625 175.336 176.000 -0.066 0.000 1.403 146 Q CA 0.530 56.274 55.803 -0.098 0.000 0.957 146 Q CB -0.451 28.197 28.738 -0.150 0.000 1.729 146 Q HN 0.573 nan 8.270 nan 0.000 0.551 147 R N 0.122 120.634 120.500 0.019 0.000 2.690 147 R HA 0.368 4.708 4.340 -0.000 0.000 0.269 147 R C -2.933 173.305 176.300 -0.103 0.000 1.037 147 R CA -1.984 54.084 56.100 -0.052 0.000 0.877 147 R CB 1.289 31.490 30.300 -0.166 0.000 1.255 147 R HN 0.020 nan 8.270 nan 0.000 0.467 148 P HA 0.074 nan 4.420 nan 0.000 0.271 148 P C -0.890 176.337 177.300 -0.123 0.000 1.233 148 P CA 0.065 62.946 63.100 -0.366 0.000 0.764 148 P CB 0.796 32.156 31.700 -0.566 0.000 0.825 149 Q N 1.490 121.278 119.800 -0.021 0.000 2.495 149 Q HA 0.641 4.981 4.340 -0.000 0.000 0.283 149 Q C -1.048 174.998 176.000 0.076 0.000 1.097 149 Q CA -0.922 54.897 55.803 0.026 0.000 0.836 149 Q CB 2.401 31.159 28.738 0.033 0.000 1.426 149 Q HN 0.072 nan 8.270 nan 0.000 0.459 150 V N 1.668 121.630 119.914 0.080 0.000 2.488 150 V HA 0.105 4.225 4.120 -0.000 0.000 0.293 150 V C 1.072 177.225 176.094 0.098 0.000 1.027 150 V CA -0.329 62.032 62.300 0.101 0.000 0.862 150 V CB 1.598 33.460 31.823 0.066 0.000 1.008 150 V HN 0.784 nan 8.190 nan 0.000 0.428 151 Q N 2.699 122.588 119.800 0.148 0.000 2.133 151 Q HA -0.281 4.059 4.340 -0.000 0.000 0.208 151 Q C 1.531 177.576 176.000 0.074 0.000 0.991 151 Q CA 2.683 58.561 55.803 0.125 0.000 0.867 151 Q CB 0.318 29.178 28.738 0.205 0.000 0.911 151 Q HN 0.885 nan 8.270 nan 0.000 0.417 152 E N -0.160 120.076 120.200 0.061 0.000 2.077 152 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 152 E C 1.901 178.515 176.600 0.024 0.000 0.989 152 E CA 1.206 57.627 56.400 0.036 0.000 0.800 152 E CB -0.163 29.554 29.700 0.028 0.000 0.746 152 E HN 0.255 nan 8.360 nan 0.000 0.452 153 R N 0.343 120.860 120.500 0.029 0.000 2.066 153 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 153 R C 2.268 178.573 176.300 0.007 0.000 1.131 153 R CA 0.971 57.082 56.100 0.019 0.000 0.955 153 R CB -0.368 29.951 30.300 0.031 0.000 0.851 153 R HN 0.216 nan 8.270 nan 0.000 0.432 154 L N 1.151 122.389 121.223 0.025 0.000 2.043 154 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 154 L C 1.870 178.728 176.870 -0.021 0.000 1.075 154 L CA 2.243 57.096 54.840 0.023 0.000 0.752 154 L CB -0.855 41.235 42.059 0.051 0.000 0.891 154 L HN 0.188 nan 8.230 nan 0.000 0.432 155 T N -0.798 113.750 114.554 -0.010 0.000 2.777 155 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 155 T C 1.824 176.484 174.700 -0.067 0.000 1.040 155 T CA 1.354 63.439 62.100 -0.026 0.000 1.141 155 T CB -0.222 68.646 68.868 0.001 0.000 0.868 155 T HN 0.412 nan 8.240 nan 0.000 0.444 156 Q N 1.417 121.181 119.800 -0.059 0.000 2.050 156 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 156 Q C 2.485 178.406 176.000 -0.130 0.000 0.980 156 Q CA 1.463 57.222 55.803 -0.072 0.000 0.840 156 Q CB -0.484 28.229 28.738 -0.042 0.000 0.898 156 Q HN 0.668 nan 8.270 nan 0.000 0.424 157 Q N 0.129 119.821 119.800 -0.181 0.000 2.061 157 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 157 Q C 2.270 177.912 176.000 -0.597 0.000 0.984 157 Q CA 1.190 56.763 55.803 -0.382 0.000 0.846 157 Q CB -0.233 28.239 28.738 -0.442 0.000 0.902 157 Q HN 0.379 nan 8.270 nan 0.000 0.421 158 I N 0.344 120.643 120.570 -0.452 0.000 2.226 158 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 158 I C 2.321 178.322 176.117 -0.194 0.000 1.100 158 I CA 0.585 61.697 61.300 -0.313 0.000 1.374 158 I CB -0.262 37.666 38.000 -0.120 0.000 1.057 158 I HN 0.201 nan 8.210 nan 0.000 0.413 159 L N 0.985 122.112 121.223 -0.160 0.000 1.989 159 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 159 L C 2.372 179.179 176.870 -0.104 0.000 1.071 159 L CA 2.031 56.795 54.840 -0.127 0.000 0.749 159 L CB -0.524 41.466 42.059 -0.116 0.000 0.890 159 L HN 0.073 nan 8.230 nan 0.000 0.431 160 I N 0.300 120.807 120.570 -0.105 0.000 2.163 160 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 160 I C 2.770 178.865 176.117 -0.037 0.000 1.085 160 I CA 1.515 62.777 61.300 -0.063 0.000 1.347 160 I CB -2.186 35.783 38.000 -0.052 0.000 1.044 160 I HN 0.400 nan 8.210 nan 0.000 0.408 161 A N 1.191 123.972 122.820 -0.065 0.000 1.873 161 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 161 A C 2.446 180.070 177.584 0.067 0.000 1.193 161 A CA 1.683 53.760 52.037 0.066 0.000 0.629 161 A CB -0.985 18.069 19.000 0.091 0.000 0.826 161 A HN 0.419 nan 8.150 nan 0.000 0.447 162 L N -1.052 120.166 121.223 -0.008 0.000 2.056 162 L HA -0.249 4.091 4.340 -0.000 0.000 0.207 162 L C 2.943 179.781 176.870 -0.055 0.000 1.078 162 L CA 1.599 56.410 54.840 -0.049 0.000 0.749 162 L CB -0.686 41.314 42.059 -0.099 0.000 0.901 162 L HN 0.493 nan 8.230 nan 0.000 0.433 163 Q N -0.560 119.216 119.800 -0.040 0.000 2.061 163 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 163 Q C 2.199 178.196 176.000 -0.006 0.000 0.984 163 Q CA 2.207 57.998 55.803 -0.019 0.000 0.846 163 Q CB -0.378 28.352 28.738 -0.013 0.000 0.902 163 Q HN 0.493 nan 8.270 nan 0.000 0.421 164 T N 1.583 116.141 114.554 0.006 0.000 2.652 164 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 164 T C 1.895 176.605 174.700 0.018 0.000 1.039 164 T CA 1.127 63.237 62.100 0.016 0.000 1.153 164 T CB -0.281 68.607 68.868 0.033 0.000 0.863 164 T HN 0.180 nan 8.240 nan 0.000 0.428 165 L N 0.184 121.425 121.223 0.030 0.000 2.093 165 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 165 L C 2.319 179.180 176.870 -0.015 0.000 1.085 165 L CA 1.039 55.894 54.840 0.026 0.000 0.755 165 L CB -0.467 41.622 42.059 0.051 0.000 0.904 165 L HN 0.246 nan 8.230 nan 0.000 0.435 166 L N -0.599 120.595 121.223 -0.049 0.000 2.446 166 L HA 0.146 4.486 4.340 -0.000 0.000 0.219 166 L C 1.331 178.200 176.870 -0.002 0.000 1.116 166 L CA 0.455 55.257 54.840 -0.064 0.000 0.844 166 L CB -0.419 41.548 42.059 -0.154 0.000 0.970 166 L HN 0.449 nan 8.230 nan 0.000 0.457 167 G N 1.235 110.038 108.800 0.005 0.000 2.246 167 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 167 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 167 G C 0.009 174.929 174.900 0.033 0.000 1.055 167 G CA 0.473 45.584 45.100 0.018 0.000 0.851 167 G HN 0.328 nan 8.290 nan 0.000 0.500 168 T N -1.165 113.412 114.554 0.038 0.000 2.932 168 T HA 0.472 4.822 4.350 -0.000 0.000 0.318 168 T C 0.501 175.236 174.700 0.058 0.000 1.265 168 T CA -0.708 61.429 62.100 0.061 0.000 1.036 168 T CB 1.525 70.461 68.868 0.113 0.000 1.209 168 T HN -0.017 nan 8.240 nan 0.000 0.484 169 N N 1.018 119.755 118.700 0.061 0.000 2.373 169 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 169 N C -0.035 175.540 175.510 0.108 0.000 1.082 169 N CA 0.132 53.216 53.050 0.057 0.000 0.885 169 N CB 0.105 38.616 38.487 0.040 0.000 0.977 169 N HN 0.422 nan 8.380 nan 0.000 0.462 170 N N 1.399 120.195 118.700 0.161 0.000 2.671 170 N HA 0.101 4.841 4.740 -0.000 0.000 0.274 170 N C -0.768 175.008 175.510 0.442 0.000 1.188 170 N CA 0.262 53.506 53.050 0.324 0.000 1.065 170 N CB 0.583 39.195 38.487 0.207 0.000 1.415 170 N HN -0.124 nan 8.380 nan 0.000 0.511 171 V N -0.056 119.979 119.914 0.202 0.000 3.012 171 V HA 0.834 4.954 4.120 -0.000 0.000 0.307 171 V C -0.686 175.024 176.094 -0.639 0.000 1.166 171 V CA -1.086 61.110 62.300 -0.173 0.000 0.974 171 V CB 2.144 33.918 31.823 -0.082 0.000 1.040 171 V HN 0.464 nan 8.190 nan 0.000 0.428 172 A N 2.703 124.899 122.820 -1.039 0.000 2.486 172 A HA 0.946 5.266 4.320 -0.000 0.000 0.300 172 A C -1.571 175.585 177.584 -0.713 0.000 1.048 172 A CA -0.565 50.761 52.037 -1.185 0.000 0.696 172 A CB 2.112 19.665 19.000 -2.413 0.000 1.278 172 A HN 0.825 nan 8.150 nan 0.000 0.405 173 V N 0.835 120.526 119.914 -0.372 0.000 2.709 173 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 173 V C -0.063 176.087 176.094 0.094 0.000 1.062 173 V CA -0.485 61.775 62.300 -0.067 0.000 0.901 173 V CB 1.994 33.774 31.823 -0.072 0.000 1.003 173 V HN 0.993 nan 8.190 nan 0.000 0.425 174 S N 4.399 120.218 115.700 0.200 0.000 2.571 174 S HA 0.814 5.284 4.470 -0.000 0.000 0.284 174 S C -1.229 173.418 174.600 0.079 0.000 1.128 174 S CA -0.432 57.867 58.200 0.166 0.000 0.970 174 S CB 1.025 64.347 63.200 0.204 0.000 1.039 174 S HN 0.563 nan 8.310 nan 0.000 0.485 175 I N 3.413 124.016 120.570 0.055 0.000 2.498 175 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 175 I C -0.916 175.221 176.117 0.033 0.000 1.032 175 I CA -0.632 60.690 61.300 0.037 0.000 1.073 175 I CB 2.051 40.075 38.000 0.039 0.000 1.251 175 I HN 0.569 nan 8.210 nan 0.000 0.426 176 D N 5.616 126.026 120.400 0.017 0.000 2.502 176 D HA 0.748 5.388 4.640 -0.000 0.000 0.249 176 D C -1.443 174.865 176.300 0.014 0.000 1.092 176 D CA -0.126 53.883 54.000 0.014 0.000 0.839 176 D CB 2.439 43.232 40.800 -0.012 0.000 1.264 176 D HN 0.689 nan 8.370 nan 0.000 0.511 177 A N 2.713 125.554 122.820 0.035 0.000 2.606 177 A HA 0.553 4.873 4.320 -0.000 0.000 0.293 177 A C -1.594 176.019 177.584 0.047 0.000 1.082 177 A CA -0.589 51.459 52.037 0.018 0.000 0.685 177 A CB 1.655 20.642 19.000 -0.022 0.000 1.284 177 A HN 0.303 nan 8.150 nan 0.000 0.408 178 V N 2.515 122.413 119.914 -0.027 0.000 2.417 178 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 178 V C -0.560 175.450 176.094 -0.141 0.000 1.024 178 V CA -0.416 61.834 62.300 -0.083 0.000 0.861 178 V CB 1.305 33.004 31.823 -0.208 0.000 0.985 178 V HN 0.846 nan 8.190 nan 0.000 0.436 179 H N 5.339 124.308 119.070 -0.167 0.000 2.597 179 H HA 0.206 4.762 4.556 -0.000 0.000 0.303 179 H C -0.217 175.014 175.328 -0.162 0.000 1.057 179 H CA -0.169 55.829 56.048 -0.083 0.000 1.261 179 H CB 1.194 30.942 29.762 -0.024 0.000 1.397 179 H HN 0.666 nan 8.280 nan 0.000 0.461 180 Y N 1.079 121.420 120.300 0.069 0.000 2.639 180 Y HA -0.187 4.363 4.550 -0.000 0.000 0.297 180 Y C 2.581 178.491 175.900 0.017 0.000 1.151 180 Y CA 0.636 58.759 58.100 0.038 0.000 1.335 180 Y CB -0.131 38.341 38.460 0.020 0.000 0.994 180 Y HN 0.673 nan 8.280 nan 0.000 0.548 181 C N -3.579 115.792 119.300 0.119 0.000 2.481 181 C HA 0.096 4.556 4.460 -0.000 0.000 0.275 181 C C 2.075 177.020 174.990 -0.075 0.000 1.419 181 C CA 0.040 59.028 59.018 -0.050 0.000 1.773 181 C CB -1.262 26.413 27.740 -0.109 0.000 1.862 181 C HN 0.256 nan 8.230 nan 0.000 0.530 182 V N 0.886 120.793 119.914 -0.011 0.000 2.672 182 V HA 0.003 4.123 4.120 -0.000 0.000 0.242 182 V C 2.802 178.871 176.094 -0.043 0.000 1.059 182 V CA 1.738 64.016 62.300 -0.036 0.000 1.081 182 V CB -0.574 31.225 31.823 -0.039 0.000 0.752 182 V HN 0.537 nan 8.190 nan 0.000 0.472 183 K N 1.026 121.385 120.400 -0.068 0.000 2.021 183 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 183 K C 1.720 178.331 176.600 0.019 0.000 1.047 183 K CA 1.379 57.620 56.287 -0.077 0.000 0.943 183 K CB -0.166 32.177 32.500 -0.262 0.000 0.725 183 K HN 0.386 nan 8.250 nan 0.000 0.439 184 A N 1.339 124.225 122.820 0.110 0.000 2.370 184 A HA 0.142 4.462 4.320 -0.000 0.000 0.238 184 A C 0.339 177.964 177.584 0.068 0.000 1.289 184 A CA -0.304 51.815 52.037 0.138 0.000 0.885 184 A CB -0.081 19.068 19.000 0.249 0.000 0.961 184 A HN 0.308 nan 8.150 nan 0.000 0.499 185 R N -2.843 117.673 120.500 0.027 0.000 2.741 185 R HA 0.443 4.783 4.340 -0.000 0.000 0.276 185 R C 0.697 176.981 176.300 -0.026 0.000 1.028 185 R CA 0.176 56.274 56.100 -0.004 0.000 0.865 185 R CB -0.147 30.135 30.300 -0.030 0.000 1.268 185 R HN 1.022 nan 8.270 nan 0.000 0.475 186 G N 2.187 110.974 108.800 -0.022 0.000 2.646 186 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.324 186 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.324 186 G C 0.701 175.597 174.900 -0.008 0.000 1.195 186 G CA 0.754 45.844 45.100 -0.016 0.000 0.976 186 G HN 0.626 nan 8.290 nan 0.000 0.546 187 I N 2.439 123.001 120.570 -0.012 0.000 2.614 187 I HA 0.082 4.252 4.170 -0.000 0.000 0.258 187 I C 1.660 177.772 176.117 -0.008 0.000 1.189 187 I CA 1.679 62.974 61.300 -0.009 0.000 1.462 187 I CB -0.466 37.526 38.000 -0.013 0.000 1.092 187 I HN 0.527 nan 8.210 nan 0.000 0.442 188 R N 1.335 121.829 120.500 -0.010 0.000 3.264 188 R HA -0.211 4.129 4.340 -0.000 0.000 0.251 188 R C -0.283 176.012 176.300 -0.008 0.000 0.971 188 R CA 0.741 56.839 56.100 -0.003 0.000 0.658 188 R CB -2.198 28.106 30.300 0.007 0.000 1.095 188 R HN 0.439 nan 8.270 nan 0.000 0.443 189 D N 0.022 120.410 120.400 -0.020 0.000 2.365 189 D HA 0.277 4.917 4.640 -0.000 0.000 0.237 189 D C 1.004 177.284 176.300 -0.034 0.000 1.190 189 D CA 0.501 54.487 54.000 -0.023 0.000 0.867 189 D CB 1.039 41.822 40.800 -0.028 0.000 1.050 189 D HN 0.370 nan 8.370 nan 0.000 0.491 190 A N 2.936 125.744 122.820 -0.021 0.000 2.066 190 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 190 A C 1.866 179.434 177.584 -0.027 0.000 1.157 190 A CA 1.622 53.647 52.037 -0.021 0.000 0.670 190 A CB -0.157 18.843 19.000 0.001 0.000 0.804 190 A HN 0.630 nan 8.150 nan 0.000 0.453 191 T N -2.453 112.088 114.554 -0.023 0.000 3.023 191 T HA 0.136 4.486 4.350 -0.000 0.000 0.249 191 T C 1.192 175.879 174.700 -0.022 0.000 1.050 191 T CA 0.584 62.674 62.100 -0.017 0.000 1.088 191 T CB -0.713 68.151 68.868 -0.007 0.000 0.946 191 T HN 0.540 nan 8.240 nan 0.000 0.480 192 S N 1.442 117.125 115.700 -0.028 0.000 2.584 192 S HA 0.671 5.141 4.470 -0.000 0.000 0.270 192 S C -0.073 174.511 174.600 -0.028 0.000 1.346 192 S CA -0.417 57.768 58.200 -0.026 0.000 1.018 192 S CB 0.817 64.000 63.200 -0.028 0.000 0.899 192 S HN 0.965 nan 8.310 nan 0.000 0.542 193 A N 1.314 124.127 122.820 -0.013 0.000 2.587 193 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 193 A C -0.439 177.153 177.584 0.014 0.000 1.087 193 A CA -0.896 51.144 52.037 0.005 0.000 0.692 193 A CB 1.513 20.513 19.000 0.001 0.000 1.291 193 A HN 0.824 nan 8.150 nan 0.000 0.407 194 T N 1.655 116.237 114.554 0.046 0.000 2.829 194 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 194 T C -0.520 174.210 174.700 0.049 0.000 0.999 194 T CA -0.172 61.950 62.100 0.037 0.000 0.983 194 T CB 1.453 70.338 68.868 0.028 0.000 0.968 194 T HN 0.633 nan 8.240 nan 0.000 0.446 195 T N 2.971 117.545 114.554 0.033 0.000 2.807 195 T HA 0.723 5.072 4.350 -0.000 0.000 0.279 195 T C -0.137 174.587 174.700 0.040 0.000 0.993 195 T CA -0.851 61.270 62.100 0.034 0.000 0.970 195 T CB 1.385 70.266 68.868 0.023 0.000 0.950 195 T HN 0.757 nan 8.240 nan 0.000 0.441 196 T N -0.514 114.069 114.554 0.049 0.000 2.912 196 T HA 0.809 5.159 4.350 -0.000 0.000 0.299 196 T C -0.380 174.356 174.700 0.060 0.000 1.052 196 T CA -0.945 61.184 62.100 0.049 0.000 0.996 196 T CB 1.789 70.685 68.868 0.047 0.000 1.070 196 T HN 0.664 nan 8.240 nan 0.000 0.465 197 T N -1.029 113.563 114.554 0.063 0.000 2.906 197 T HA 0.763 5.113 4.350 -0.000 0.000 0.295 197 T C -0.748 173.970 174.700 0.030 0.000 1.061 197 T CA -0.873 61.275 62.100 0.080 0.000 1.000 197 T CB 1.806 70.757 68.868 0.138 0.000 1.103 197 T HN 0.595 nan 8.240 nan 0.000 0.486 198 S N 1.888 117.579 115.700 -0.015 0.000 2.789 198 S HA 0.473 4.943 4.470 -0.000 0.000 0.286 198 S C -0.667 173.857 174.600 -0.128 0.000 1.153 198 S CA -0.770 57.398 58.200 -0.055 0.000 1.084 198 S CB 0.287 63.449 63.200 -0.064 0.000 1.036 198 S HN 0.656 nan 8.310 nan 0.000 0.484 199 L N 2.942 124.112 121.223 -0.088 0.000 2.272 199 L HA 0.749 5.088 4.340 -0.000 0.000 0.289 199 L C 0.760 177.611 176.870 -0.033 0.000 1.032 199 L CA -0.534 54.244 54.840 -0.103 0.000 0.810 199 L CB 1.362 43.417 42.059 -0.006 0.000 1.205 199 L HN 0.696 nan 8.230 nan 0.000 0.422 200 G N 0.887 109.675 108.800 -0.019 0.000 2.511 200 G HA2 0.603 4.563 3.960 -0.000 0.000 0.318 200 G HA3 0.603 4.563 3.960 -0.000 0.000 0.318 200 G C 0.278 175.269 174.900 0.151 0.000 1.210 200 G CA 0.018 45.144 45.100 0.045 0.000 0.969 200 G HN 0.873 nan 8.290 nan 0.000 0.484 201 G N -0.216 108.636 108.800 0.087 0.000 2.652 201 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.318 201 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.318 201 G C 1.423 176.339 174.900 0.027 0.000 1.295 201 G CA 0.710 45.848 45.100 0.065 0.000 0.999 201 G HN 1.062 nan 8.290 nan 0.000 0.548 202 L N -0.275 120.918 121.223 -0.050 0.000 2.127 202 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 202 L C 2.911 179.655 176.870 -0.211 0.000 1.089 202 L CA 1.742 56.477 54.840 -0.175 0.000 0.757 202 L CB -0.482 41.397 42.059 -0.300 0.000 0.899 202 L HN 0.435 nan 8.230 nan 0.000 0.434 203 F N 0.113 120.019 119.950 -0.073 0.000 2.269 203 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 203 F C 2.531 178.285 175.800 -0.077 0.000 1.082 203 F CA 1.338 59.279 58.000 -0.098 0.000 1.360 203 F CB -0.256 38.620 39.000 -0.208 0.000 1.041 203 F HN -0.026 nan 8.300 nan 0.000 0.512 204 K N 0.025 120.482 120.400 0.094 0.000 2.121 204 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 204 K C 2.135 178.734 176.600 -0.002 0.000 1.041 204 K CA 1.281 57.594 56.287 0.042 0.000 0.969 204 K CB -0.391 32.130 32.500 0.034 0.000 0.799 204 K HN -0.035 nan 8.250 nan 0.000 0.456 205 S N -0.029 115.660 115.700 -0.018 0.000 2.343 205 S HA -0.074 4.396 4.470 -0.000 0.000 0.219 205 S C 0.958 175.520 174.600 -0.064 0.000 1.033 205 S CA 1.038 59.215 58.200 -0.038 0.000 1.014 205 S CB -0.452 62.725 63.200 -0.039 0.000 0.915 205 S HN 0.305 nan 8.310 nan 0.000 0.435 206 S N 1.342 116.987 115.700 -0.092 0.000 2.422 206 S HA 0.189 4.659 4.470 -0.000 0.000 0.283 206 S C 0.850 175.367 174.600 -0.138 0.000 1.163 206 S CA -0.531 57.602 58.200 -0.111 0.000 1.054 206 S CB 0.789 63.910 63.200 -0.132 0.000 0.967 206 S HN 0.430 nan 8.310 nan 0.000 0.499 207 Q N 4.109 123.815 119.800 -0.157 0.000 2.170 207 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 207 Q C 1.821 177.663 176.000 -0.264 0.000 0.976 207 Q CA 1.975 57.603 55.803 -0.290 0.000 0.858 207 Q CB -0.119 28.465 28.738 -0.256 0.000 0.907 207 Q HN 0.893 nan 8.270 nan 0.000 0.433 208 N N -0.946 117.678 118.700 -0.126 0.000 2.084 208 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 208 N C 1.473 176.957 175.510 -0.044 0.000 1.030 208 N CA 2.338 55.354 53.050 -0.055 0.000 0.849 208 N CB -0.346 38.112 38.487 -0.047 0.000 1.012 208 N HN 0.081 nan 8.380 nan 0.000 0.423 209 T N 0.175 114.667 114.554 -0.103 0.000 2.737 209 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 209 T C 1.799 176.489 174.700 -0.017 0.000 1.038 209 T CA 1.096 63.107 62.100 -0.149 0.000 1.144 209 T CB -0.328 68.327 68.868 -0.354 0.000 0.866 209 T HN 0.298 nan 8.240 nan 0.000 0.434 210 R N 0.449 120.942 120.500 -0.012 0.000 2.097 210 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 210 R C 2.184 178.661 176.300 0.296 0.000 1.135 210 R CA 2.033 58.217 56.100 0.140 0.000 0.934 210 R CB -0.448 29.827 30.300 -0.042 0.000 0.846 210 R HN 0.615 nan 8.270 nan 0.000 0.431 211 H N -0.739 118.413 119.070 0.138 0.000 2.491 211 H HA -0.031 4.525 4.556 -0.000 0.000 0.290 211 H C 1.904 177.300 175.328 0.113 0.000 1.050 211 H CA 0.888 57.005 56.048 0.116 0.000 1.309 211 H CB 0.246 30.050 29.762 0.071 0.000 1.392 211 H HN 0.482 nan 8.280 nan 0.000 0.554 212 E N 0.519 120.861 120.200 0.237 0.000 2.047 212 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 212 E C 1.705 178.428 176.600 0.204 0.000 0.987 212 E CA 0.859 57.363 56.400 0.173 0.000 0.799 212 E CB -0.075 29.704 29.700 0.132 0.000 0.752 212 E HN 0.351 nan 8.360 nan 0.000 0.449 213 F N 1.698 121.755 119.950 0.179 0.000 2.075 213 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 213 F C 1.937 177.799 175.800 0.103 0.000 1.113 213 F CA 1.376 59.487 58.000 0.185 0.000 1.218 213 F CB -0.216 38.985 39.000 0.334 0.000 0.984 213 F HN -0.088 nan 8.300 nan 0.000 0.472 214 L N 0.238 121.563 121.223 0.169 0.000 2.042 214 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 214 L C 2.743 179.563 176.870 -0.083 0.000 1.076 214 L CA 1.888 56.737 54.840 0.014 0.000 0.749 214 L CB -0.866 41.307 42.059 0.189 0.000 0.893 214 L HN 0.184 nan 8.230 nan 0.000 0.432 215 R N 0.682 121.178 120.500 -0.006 0.000 2.091 215 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 215 R C 2.296 178.575 176.300 -0.033 0.000 1.136 215 R CA 1.555 57.659 56.100 0.007 0.000 0.959 215 R CB -0.278 30.054 30.300 0.053 0.000 0.856 215 R HN 0.320 nan 8.270 nan 0.000 0.437 216 A N 0.953 123.677 122.820 -0.160 0.000 2.019 216 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 216 A C 0.940 178.119 177.584 -0.674 0.000 1.164 216 A CA 0.777 52.571 52.037 -0.405 0.000 0.644 216 A CB -0.271 18.552 19.000 -0.296 0.000 0.805 216 A HN 0.172 nan 8.150 nan 0.000 0.449 217 V N 0.126 119.731 119.914 -0.514 0.000 2.673 217 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 217 V C 0.790 176.746 176.094 -0.230 0.000 1.046 217 V CA 0.368 62.408 62.300 -0.432 0.000 1.126 217 V CB 0.007 31.592 31.823 -0.396 0.000 0.934 217 V HN 0.821 nan 8.190 nan 0.000 0.487 218 R N 3.278 123.674 120.500 -0.174 0.000 2.288 218 R HA -0.169 4.171 4.340 -0.000 0.000 0.345 218 R C -1.293 175.116 176.300 0.182 0.000 1.094 218 R CA 0.527 56.601 56.100 -0.043 0.000 0.897 218 R CB -1.916 28.366 30.300 -0.030 0.000 2.636 218 R HN 0.881 nan 8.270 nan 0.000 0.491 219 H N 3.880 122.900 119.070 -0.083 0.000 2.887 219 H HA 0.281 4.837 4.556 -0.000 0.000 0.300 219 H C -0.451 174.865 175.328 -0.020 0.000 1.038 219 H CA -0.641 55.388 56.048 -0.031 0.000 1.352 219 H CB 0.674 30.420 29.762 -0.026 0.000 1.473 219 H HN 0.342 nan 8.280 nan 0.000 0.503 220 H N 3.896 123.004 119.070 0.063 0.000 3.217 220 H HA -0.076 4.480 4.556 -0.000 0.000 0.272 220 H C 0.303 175.644 175.328 0.023 0.000 0.929 220 H CA 0.834 56.899 56.048 0.029 0.000 1.425 220 H CB -0.317 29.447 29.762 0.004 0.000 1.505 220 H HN 0.793 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.784 118.700 0.141 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.110 53.050 0.101 0.000 0.885 221 N CB 0.000 38.557 38.487 0.117 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667