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 3aci_1_A DATA FIRST_RESID 11 DATA SEQUENCE RAVVEAPVEH APIGKATLPS TFEDSTRQGW AWDATSGVQS ALTIKDANES DATA SEQUENCE KAISWEVKYP EVKPVDGWAS APRIMLGNVN TTRGNNKYLT FDFYLKPTQA DATA SEQUENCE SKGSLTISLA FAPPSLGFWA QATGDVNIPL SSLSKMKKTT DGLYHFQVKY DATA SEQUENCE DLDKINDGKV LTANTVLRDI TIVVADGNSD FAGTMYLDNI RFE 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.296 176.300 -0.006 0.000 0.893 11 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 11 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 12 A N 1.641 124.458 122.820 -0.005 0.000 2.398 12 A HA 0.624 4.903 4.320 -0.067 0.000 0.301 12 A C -1.063 176.516 177.584 -0.008 0.000 1.041 12 A CA -0.754 51.282 52.037 -0.002 0.000 0.711 12 A CB 2.174 21.176 19.000 0.004 0.000 1.240 12 A HN 0.382 nan 8.150 nan 0.000 0.420 13 V N 2.984 122.888 119.914 -0.016 0.000 2.383 13 V HA 0.542 4.622 4.120 -0.067 0.000 0.275 13 V C 0.123 176.203 176.094 -0.023 0.000 1.036 13 V CA -0.249 62.032 62.300 -0.032 0.000 0.889 13 V CB 0.945 32.728 31.823 -0.066 0.000 0.985 13 V HN 1.047 nan 8.190 nan 0.000 0.459 14 V N 2.660 122.563 119.914 -0.018 0.000 2.876 14 V HA 0.947 5.027 4.120 -0.067 0.000 0.312 14 V C -0.646 175.443 176.094 -0.009 0.000 1.085 14 V CA -0.645 61.653 62.300 -0.004 0.000 0.945 14 V CB 1.838 33.663 31.823 0.003 0.000 1.017 14 V HN 0.994 nan 8.190 nan 0.000 0.428 15 E N 3.098 123.298 120.200 0.000 0.000 2.442 15 E HA 0.831 5.141 4.350 -0.067 0.000 0.271 15 E C -0.279 176.322 176.600 0.002 0.000 1.002 15 E CA -1.066 55.331 56.400 -0.004 0.000 0.864 15 E CB 1.854 31.546 29.700 -0.013 0.000 1.573 15 E HN 1.265 nan 8.360 nan 0.000 0.456 16 A N 0.866 123.684 122.820 -0.003 0.000 2.507 16 A HA 0.332 4.611 4.320 -0.067 0.000 0.235 16 A C -2.076 175.504 177.584 -0.007 0.000 1.070 16 A CA -0.719 51.316 52.037 -0.004 0.000 0.768 16 A CB -0.938 18.057 19.000 -0.008 0.000 1.011 16 A HN 0.441 nan 8.150 nan 0.000 0.502 17 P HA 0.208 nan 4.420 nan 0.000 0.265 17 P C -0.417 176.852 177.300 -0.051 0.000 1.187 17 P CA 0.147 63.238 63.100 -0.015 0.000 0.766 17 P CB 0.426 32.121 31.700 -0.007 0.000 0.820 18 V N 1.240 121.091 119.914 -0.106 0.000 2.715 18 V HA 0.383 4.463 4.120 -0.067 0.000 0.310 18 V C -0.238 175.675 176.094 -0.302 0.000 1.054 18 V CA -0.858 61.316 62.300 -0.211 0.000 0.928 18 V CB 1.949 33.628 31.823 -0.240 0.000 1.007 18 V HN 0.456 nan 8.190 nan 0.000 0.437 19 E N 4.785 124.856 120.200 -0.215 0.000 1.861 19 E HA 0.273 4.582 4.350 -0.067 0.000 0.263 19 E C -0.407 176.117 176.600 -0.127 0.000 1.137 19 E CA -0.483 55.837 56.400 -0.134 0.000 0.944 19 E CB -0.046 29.621 29.700 -0.055 0.000 1.092 19 E HN 0.858 nan 8.360 nan 0.000 0.420 20 H N 0.928 120.019 119.070 0.036 0.000 2.603 20 H HA 0.233 4.750 4.556 -0.066 0.000 0.370 20 H C 0.470 175.807 175.328 0.015 0.000 1.225 20 H CA -0.181 55.880 56.048 0.021 0.000 1.410 20 H CB 0.924 30.690 29.762 0.006 0.000 1.495 20 H HN 0.536 nan 8.280 nan 0.000 0.602 21 A N 2.214 125.124 122.820 0.151 0.000 2.429 21 A HA 0.188 4.467 4.320 -0.067 0.000 0.242 21 A C -2.018 175.624 177.584 0.097 0.000 1.088 21 A CA -0.976 51.117 52.037 0.093 0.000 0.784 21 A CB -0.774 18.265 19.000 0.066 0.000 1.038 21 A HN 0.443 nan 8.150 nan 0.000 0.501 22 P HA 0.025 nan 4.420 nan 0.000 0.266 22 P C 0.839 178.181 177.300 0.070 0.000 1.195 22 P CA -0.179 62.963 63.100 0.070 0.000 0.768 22 P CB 0.341 32.077 31.700 0.059 0.000 0.838 23 I N 2.589 123.192 120.570 0.055 0.000 2.286 23 I HA -0.042 4.088 4.170 -0.067 0.000 0.248 23 I C 1.230 177.381 176.117 0.057 0.000 1.115 23 I CA 2.245 63.569 61.300 0.041 0.000 1.392 23 I CB -1.268 36.742 38.000 0.017 0.000 1.065 23 I HN 0.714 nan 8.210 nan 0.000 0.418 24 G N 0.674 109.505 108.800 0.051 0.000 2.645 24 G HA2 -0.232 3.688 3.960 -0.067 0.000 0.246 24 G HA3 -0.232 3.688 3.960 -0.067 0.000 0.246 24 G C -0.244 174.672 174.900 0.026 0.000 1.322 24 G CA -0.097 45.032 45.100 0.049 0.000 0.898 24 G HN 0.381 nan 8.290 nan 0.000 0.573 25 K N 0.187 120.597 120.400 0.018 0.000 2.316 25 K HA 0.706 4.986 4.320 -0.067 0.000 0.251 25 K C 0.502 177.089 176.600 -0.021 0.000 0.934 25 K CA -0.018 56.266 56.287 -0.005 0.000 0.802 25 K CB 1.872 34.371 32.500 -0.002 0.000 1.171 25 K HN 1.364 nan 8.250 nan 0.000 0.426 26 A N 2.028 124.815 122.820 -0.055 0.000 2.566 26 A HA 0.248 4.528 4.320 -0.067 0.000 0.245 26 A C -0.272 177.279 177.584 -0.055 0.000 1.056 26 A CA 0.755 52.732 52.037 -0.100 0.000 0.757 26 A CB -0.275 18.643 19.000 -0.135 0.000 0.979 26 A HN 0.545 nan 8.150 nan 0.000 0.508 27 T N 3.136 117.665 114.554 -0.043 0.000 2.971 27 T HA 0.568 4.878 4.350 -0.067 0.000 0.304 27 T C -0.763 173.948 174.700 0.018 0.000 1.038 27 T CA -0.282 61.811 62.100 -0.012 0.000 1.007 27 T CB 0.897 69.749 68.868 -0.027 0.000 1.055 27 T HN 0.513 nan 8.240 nan 0.000 0.451 28 L N 3.533 124.783 121.223 0.046 0.000 2.410 28 L HA 0.534 4.834 4.340 -0.067 0.000 0.270 28 L C -2.166 174.754 176.870 0.084 0.000 0.983 28 L CA -2.140 52.754 54.840 0.089 0.000 0.822 28 L CB 1.941 44.091 42.059 0.153 0.000 1.285 28 L HN 0.443 nan 8.230 nan 0.000 0.409 29 P HA 0.140 nan 4.420 nan 0.000 0.268 29 P C -0.897 176.395 177.300 -0.012 0.000 1.205 29 P CA -0.232 62.904 63.100 0.059 0.000 0.771 29 P CB 0.591 32.325 31.700 0.057 0.000 0.858 30 S N 0.894 116.572 115.700 -0.036 0.000 2.416 30 S HA 0.239 4.669 4.470 -0.067 0.000 0.287 30 S C 1.118 175.408 174.600 -0.517 0.000 1.139 30 S CA -0.264 57.749 58.200 -0.313 0.000 1.058 30 S CB 0.248 63.342 63.200 -0.177 0.000 0.967 30 S HN 0.679 nan 8.310 nan 0.000 0.495 31 T N -0.691 113.548 114.554 -0.525 0.000 2.985 31 T HA 0.218 4.528 4.350 -0.067 0.000 0.254 31 T C 0.528 175.148 174.700 -0.133 0.000 1.021 31 T CA -0.240 61.720 62.100 -0.232 0.000 0.957 31 T CB -0.599 68.228 68.868 -0.068 0.000 1.047 31 T HN 0.470 nan 8.240 nan 0.000 0.511 32 F N 1.362 121.350 119.950 0.063 0.000 3.006 32 F HA -0.163 4.323 4.527 -0.068 0.000 0.289 32 F C 1.033 176.856 175.800 0.038 0.000 0.772 32 F CA 0.584 58.614 58.000 0.049 0.000 1.162 32 F CB -2.288 36.732 39.000 0.032 0.000 1.382 32 F HN 0.248 nan 8.300 nan 0.000 0.406 33 E N 0.684 120.937 120.200 0.089 0.000 2.427 33 E HA -0.093 4.217 4.350 -0.067 0.000 0.196 33 E C 1.654 178.293 176.600 0.064 0.000 1.028 33 E CA 1.197 57.642 56.400 0.075 0.000 0.864 33 E CB -0.256 29.469 29.700 0.042 0.000 0.813 33 E HN 0.717 nan 8.360 nan 0.000 0.514 34 D N -0.977 119.462 120.400 0.065 0.000 2.325 34 D HA 0.028 4.628 4.640 -0.067 0.000 0.225 34 D C 0.147 176.492 176.300 0.075 0.000 1.096 34 D CA -0.029 54.005 54.000 0.057 0.000 0.844 34 D CB 0.156 40.982 40.800 0.043 0.000 0.925 34 D HN -0.244 nan 8.370 nan 0.000 0.513 35 S N -1.338 114.423 115.700 0.102 0.000 3.380 35 S HA -0.188 4.241 4.470 -0.067 0.000 0.300 35 S C 0.560 175.229 174.600 0.114 0.000 1.255 35 S CA 1.160 59.421 58.200 0.102 0.000 0.963 35 S CB -2.441 60.798 63.200 0.065 0.000 1.106 35 S HN 0.874 nan 8.310 nan 0.000 0.629 36 T N -1.726 112.917 114.554 0.148 0.000 2.949 36 T HA 0.634 4.944 4.350 -0.067 0.000 0.287 36 T C 0.645 175.511 174.700 0.276 0.000 1.034 36 T CA -1.104 61.089 62.100 0.155 0.000 1.018 36 T CB 1.294 70.232 68.868 0.115 0.000 1.135 36 T HN 0.156 nan 8.240 nan 0.000 0.532 37 R N 0.150 120.794 120.500 0.241 0.000 2.323 37 R HA 0.092 4.392 4.340 -0.067 0.000 0.198 37 R C 0.504 177.103 176.300 0.498 0.000 0.988 37 R CA 0.105 56.425 56.100 0.367 0.000 1.041 37 R CB -0.350 30.047 30.300 0.162 0.000 0.926 37 R HN 0.744 nan 8.270 nan 0.000 0.476 38 Q N -0.712 119.253 119.800 0.275 0.000 2.434 38 Q HA -0.247 4.052 4.340 -0.067 0.000 0.299 38 Q C 0.591 176.666 176.000 0.126 0.000 1.286 38 Q CA 0.423 56.321 55.803 0.159 0.000 0.872 38 Q CB -1.593 27.162 28.738 0.028 0.000 1.193 38 Q HN 0.742 nan 8.270 nan 0.000 0.466 39 G N -2.100 106.743 108.800 0.071 0.000 2.199 39 G HA2 -0.300 3.620 3.960 -0.067 0.000 0.254 39 G HA3 -0.300 3.620 3.960 -0.067 0.000 0.254 39 G C -0.262 174.555 174.900 -0.138 0.000 0.982 39 G CA 0.043 45.096 45.100 -0.078 0.000 0.632 39 G HN 0.344 nan 8.290 nan 0.000 0.529 40 W N 1.263 122.555 121.300 -0.013 0.000 2.272 40 W HA 0.681 5.298 4.660 -0.072 0.000 0.318 40 W C 0.420 176.795 176.519 -0.240 0.000 1.255 40 W CA 0.527 57.813 57.345 -0.099 0.000 1.200 40 W CB 1.305 30.739 29.460 -0.044 0.000 1.170 40 W HN 0.720 nan 8.180 nan 0.000 0.549 41 A N 2.809 125.582 122.820 -0.078 0.000 2.609 41 A HA 0.634 4.913 4.320 -0.067 0.000 0.291 41 A C -1.841 175.595 177.584 -0.245 0.000 1.096 41 A CA -1.127 50.746 52.037 -0.274 0.000 0.684 41 A CB 0.365 19.266 19.000 -0.165 0.000 1.282 41 A HN 0.648 nan 8.150 nan 0.000 0.412 42 W N 0.882 122.080 121.300 -0.170 0.000 2.181 42 W HA 0.337 4.956 4.660 -0.069 0.000 0.335 42 W C 0.542 177.005 176.519 -0.093 0.000 1.310 42 W CA 0.495 57.749 57.345 -0.151 0.000 1.226 42 W CB 0.454 29.828 29.460 -0.143 0.000 1.155 42 W HN 0.832 nan 8.180 nan 0.000 0.565 43 D N 1.501 122.029 120.400 0.213 0.000 2.419 43 D HA 0.072 4.672 4.640 -0.067 0.000 0.236 43 D C 1.234 177.598 176.300 0.106 0.000 1.165 43 D CA 0.714 54.788 54.000 0.123 0.000 0.882 43 D CB 1.231 42.093 40.800 0.102 0.000 1.201 43 D HN 0.404 nan 8.370 nan 0.000 0.443 44 A N 2.095 124.957 122.820 0.070 0.000 2.070 44 A HA -0.130 4.149 4.320 -0.067 0.000 0.220 44 A C 1.921 179.518 177.584 0.022 0.000 1.159 44 A CA 1.943 54.008 52.037 0.047 0.000 0.656 44 A CB -0.735 18.284 19.000 0.033 0.000 0.800 44 A HN 0.705 nan 8.150 nan 0.000 0.453 45 T N -3.350 111.218 114.554 0.022 0.000 3.086 45 T HA 0.212 4.522 4.350 -0.067 0.000 0.250 45 T C 0.833 175.518 174.700 -0.024 0.000 1.074 45 T CA 0.570 62.674 62.100 0.006 0.000 0.988 45 T CB -0.439 68.444 68.868 0.025 0.000 0.988 45 T HN 0.238 nan 8.240 nan 0.000 0.530 46 S N 0.660 116.327 115.700 -0.055 0.000 2.546 46 S HA 0.356 4.786 4.470 -0.067 0.000 0.290 46 S C 1.709 176.165 174.600 -0.240 0.000 1.290 46 S CA 0.071 58.168 58.200 -0.171 0.000 1.069 46 S CB 0.229 63.270 63.200 -0.265 0.000 0.846 46 S HN 0.564 nan 8.310 nan 0.000 0.495 47 G N 3.728 112.398 108.800 -0.216 0.000 2.471 47 G HA2 0.058 3.977 3.960 -0.067 0.000 0.219 47 G HA3 0.058 3.977 3.960 -0.067 0.000 0.219 47 G C 0.197 174.915 174.900 -0.303 0.000 1.125 47 G CA 0.374 45.366 45.100 -0.180 0.000 0.775 47 G HN 0.631 nan 8.290 nan 0.000 0.548 48 V N 0.803 120.374 119.914 -0.572 0.000 2.398 48 V HA 0.367 4.447 4.120 -0.067 0.000 0.286 48 V C 0.064 175.390 176.094 -1.280 0.000 1.026 48 V CA -0.469 61.356 62.300 -0.791 0.000 0.868 48 V CB 1.750 33.044 31.823 -0.881 0.000 0.982 48 V HN 0.175 nan 8.190 nan 0.000 0.443 49 Q N 1.465 120.822 119.800 -0.738 0.000 2.093 49 Q HA 0.185 4.485 4.340 -0.067 0.000 0.217 49 Q C 0.716 176.737 176.000 0.034 0.000 0.785 49 Q CA -0.084 55.414 55.803 -0.508 0.000 1.038 49 Q CB 1.362 29.988 28.738 -0.187 0.000 1.190 49 Q HN 0.875 nan 8.270 nan 0.000 0.468 50 S N -0.007 115.728 115.700 0.057 0.000 2.641 50 S HA 0.601 5.031 4.470 -0.067 0.000 0.261 50 S C 0.566 175.458 174.600 0.488 0.000 1.257 50 S CA -0.386 57.947 58.200 0.220 0.000 0.983 50 S CB 1.029 64.312 63.200 0.137 0.000 0.990 50 S HN 0.239 nan 8.310 nan 0.000 0.572 51 A N 0.365 123.344 122.820 0.264 0.000 2.511 51 A HA 0.435 4.715 4.320 -0.067 0.000 0.242 51 A C -0.087 177.734 177.584 0.395 0.000 1.069 51 A CA -0.405 51.793 52.037 0.269 0.000 0.763 51 A CB -0.682 18.367 19.000 0.082 0.000 1.001 51 A HN 0.747 nan 8.150 nan 0.000 0.498 52 L N 3.354 124.860 121.223 0.472 0.000 2.257 52 L HA 0.447 4.746 4.340 -0.067 0.000 0.290 52 L C 0.707 177.631 176.870 0.090 0.000 1.044 52 L CA -0.218 54.680 54.840 0.096 0.000 0.810 52 L CB 1.312 43.176 42.059 -0.326 0.000 1.193 52 L HN 0.954 nan 8.230 nan 0.000 0.425 53 T N 0.540 115.115 114.554 0.035 0.000 2.907 53 T HA 0.635 4.944 4.350 -0.067 0.000 0.290 53 T C -0.390 174.279 174.700 -0.051 0.000 1.066 53 T CA -0.890 61.215 62.100 0.008 0.000 1.012 53 T CB 2.070 70.948 68.868 0.016 0.000 1.184 53 T HN 0.093 nan 8.240 nan 0.000 0.522 54 I N 1.666 122.221 120.570 -0.025 0.000 2.339 54 I HA 0.493 4.622 4.170 -0.067 0.000 0.290 54 I C 0.208 176.319 176.117 -0.009 0.000 0.994 54 I CA -0.729 60.551 61.300 -0.033 0.000 1.191 54 I CB 0.891 38.910 38.000 0.030 0.000 1.343 54 I HN 0.702 nan 8.210 nan 0.000 0.458 55 K N 3.861 124.258 120.400 -0.005 0.000 2.385 55 K HA 0.406 4.685 4.320 -0.067 0.000 0.248 55 K C -1.046 175.562 176.600 0.014 0.000 0.955 55 K CA -0.992 55.312 56.287 0.029 0.000 0.816 55 K CB 2.045 34.597 32.500 0.087 0.000 1.250 55 K HN 0.366 nan 8.250 nan 0.000 0.434 56 D N 1.329 121.715 120.400 -0.024 0.000 2.389 56 D HA 0.244 4.843 4.640 -0.067 0.000 0.247 56 D C -0.742 175.412 176.300 -0.243 0.000 1.128 56 D CA 0.328 54.266 54.000 -0.104 0.000 0.884 56 D CB 1.222 41.961 40.800 -0.102 0.000 1.194 56 D HN 0.529 nan 8.370 nan 0.000 0.441 57 A N 2.636 125.211 122.820 -0.408 0.000 2.385 57 A HA 0.450 4.729 4.320 -0.067 0.000 0.290 57 A C 0.297 177.431 177.584 -0.751 0.000 1.094 57 A CA -0.770 50.761 52.037 -0.844 0.000 0.729 57 A CB 0.602 18.814 19.000 -1.314 0.000 1.194 57 A HN 0.492 nan 8.150 nan 0.000 0.442 58 N N 2.139 120.456 118.700 -0.639 0.000 2.738 58 N HA -0.220 4.479 4.740 -0.067 0.000 0.249 58 N C 0.236 175.597 175.510 -0.249 0.000 1.047 58 N CA 1.778 54.572 53.050 -0.426 0.000 0.707 58 N CB -1.437 36.779 38.487 -0.452 0.000 0.937 58 N HN 0.972 nan 8.380 nan 0.000 0.545 59 E N -3.147 116.927 120.200 -0.210 0.000 3.628 59 E HA -0.245 4.065 4.350 -0.067 0.000 0.309 59 E C -0.513 176.030 176.600 -0.095 0.000 0.839 59 E CA 1.032 57.358 56.400 -0.123 0.000 1.123 59 E CB -1.771 27.882 29.700 -0.078 0.000 1.568 59 E HN 0.466 nan 8.360 nan 0.000 0.440 60 S N -0.418 115.209 115.700 -0.120 0.000 2.569 60 S HA 0.458 4.887 4.470 -0.067 0.000 0.280 60 S C -0.822 173.753 174.600 -0.042 0.000 1.111 60 S CA -0.957 57.213 58.200 -0.050 0.000 0.887 60 S CB 1.414 64.610 63.200 -0.007 0.000 1.095 60 S HN 0.192 nan 8.310 nan 0.000 0.476 61 K N 1.820 122.236 120.400 0.026 0.000 2.412 61 K HA 0.555 4.835 4.320 -0.067 0.000 0.281 61 K C -0.318 176.357 176.600 0.126 0.000 1.027 61 K CA -0.013 56.311 56.287 0.062 0.000 0.989 61 K CB 0.839 33.402 32.500 0.106 0.000 0.935 61 K HN 0.592 nan 8.250 nan 0.000 0.475 62 A N 3.413 126.256 122.820 0.039 0.000 2.498 62 A HA 0.471 4.751 4.320 -0.067 0.000 0.298 62 A C -0.975 176.417 177.584 -0.319 0.000 1.075 62 A CA -0.850 51.162 52.037 -0.043 0.000 0.714 62 A CB 0.916 19.922 19.000 0.010 0.000 1.299 62 A HN 0.806 nan 8.150 nan 0.000 0.407 63 I N 1.161 121.200 120.570 -0.886 0.000 2.575 63 I HA 0.512 4.642 4.170 -0.067 0.000 0.285 63 I C 0.271 176.195 176.117 -0.321 0.000 1.085 63 I CA 0.502 61.358 61.300 -0.740 0.000 1.403 63 I CB 1.075 38.359 38.000 -1.193 0.000 1.409 63 I HN 0.637 nan 8.210 nan 0.000 0.557 64 S N 5.937 121.524 115.700 -0.189 0.000 2.556 64 S HA 0.756 5.185 4.470 -0.067 0.000 0.271 64 S C -1.766 172.838 174.600 0.006 0.000 1.135 64 S CA -0.602 57.409 58.200 -0.316 0.000 0.858 64 S CB 1.109 64.007 63.200 -0.502 0.000 1.114 64 S HN 0.711 nan 8.310 nan 0.000 0.468 65 W N 1.606 122.780 121.300 -0.209 0.000 3.025 65 W HA 0.766 5.384 4.660 -0.069 0.000 0.343 65 W C -1.273 175.219 176.519 -0.045 0.000 1.246 65 W CA -0.704 56.628 57.345 -0.021 0.000 1.178 65 W CB 0.381 29.990 29.460 0.248 0.000 1.463 65 W HN 0.396 nan 8.180 nan 0.000 0.578 66 E N 1.324 121.666 120.200 0.237 0.000 2.191 66 E HA 0.601 4.911 4.350 -0.067 0.000 0.274 66 E C -1.333 175.411 176.600 0.240 0.000 0.948 66 E CA -0.995 55.468 56.400 0.105 0.000 0.802 66 E CB 2.473 32.209 29.700 0.060 0.000 1.137 66 E HN 0.507 nan 8.360 nan 0.000 0.397 67 V N 2.270 122.279 119.914 0.158 0.000 2.891 67 V HA 0.411 4.490 4.120 -0.067 0.000 0.304 67 V C -1.570 174.528 176.094 0.006 0.000 1.171 67 V CA -0.679 61.666 62.300 0.073 0.000 0.943 67 V CB 2.086 33.935 31.823 0.044 0.000 1.037 67 V HN 0.617 nan 8.190 nan 0.000 0.427 68 K N 5.716 126.077 120.400 -0.064 0.000 2.559 68 K HA 0.529 4.809 4.320 -0.067 0.000 0.249 68 K C -1.582 175.019 176.600 0.001 0.000 0.958 68 K CA -0.566 55.705 56.287 -0.026 0.000 0.901 68 K CB 1.044 33.539 32.500 -0.010 0.000 1.124 68 K HN 0.680 nan 8.250 nan 0.000 0.437 69 Y N 3.190 123.590 120.300 0.165 0.000 2.457 69 Y HA 0.128 4.638 4.550 -0.068 0.000 0.341 69 Y C -1.660 174.286 175.900 0.078 0.000 1.240 69 Y CA -1.534 56.638 58.100 0.119 0.000 1.437 69 Y CB -0.072 38.473 38.460 0.142 0.000 1.328 69 Y HN 0.556 nan 8.280 nan 0.000 0.588 70 P HA 0.033 nan 4.420 nan 0.000 0.269 70 P C 0.015 177.388 177.300 0.122 0.000 1.209 70 P CA 0.037 63.217 63.100 0.132 0.000 0.776 70 P CB 0.740 32.501 31.700 0.101 0.000 0.876 71 E N 0.244 120.495 120.200 0.084 0.000 2.106 71 E HA -0.043 4.266 4.350 -0.067 0.000 0.192 71 E C 0.096 176.728 176.600 0.053 0.000 0.984 71 E CA 0.777 57.218 56.400 0.067 0.000 0.806 71 E CB 0.013 29.743 29.700 0.049 0.000 0.750 71 E HN 0.206 nan 8.360 nan 0.000 0.458 72 V N 3.446 123.387 119.914 0.046 0.000 2.408 72 V HA 0.041 4.121 4.120 -0.067 0.000 0.267 72 V C 0.066 176.184 176.094 0.039 0.000 1.047 72 V CA -0.260 62.061 62.300 0.035 0.000 0.937 72 V CB 0.836 32.675 31.823 0.028 0.000 0.999 72 V HN 0.066 nan 8.190 nan 0.000 0.472 73 K N 5.633 126.051 120.400 0.030 0.000 2.276 73 K HA 0.416 4.695 4.320 -0.067 0.000 0.285 73 K C -2.189 174.424 176.600 0.022 0.000 1.062 73 K CA -1.678 54.625 56.287 0.027 0.000 0.918 73 K CB 0.753 33.260 32.500 0.012 0.000 1.055 73 K HN 0.407 nan 8.250 nan 0.000 0.477 74 P HA -0.035 nan 4.420 nan 0.000 0.267 74 P C 1.001 178.309 177.300 0.013 0.000 1.201 74 P CA -0.295 62.819 63.100 0.023 0.000 0.775 74 P CB 0.545 32.266 31.700 0.036 0.000 0.854 75 V N -0.069 119.848 119.914 0.006 0.000 2.379 75 V HA -0.107 3.972 4.120 -0.067 0.000 0.245 75 V C 1.056 177.144 176.094 -0.011 0.000 1.044 75 V CA 1.493 63.791 62.300 -0.005 0.000 1.036 75 V CB -0.773 31.044 31.823 -0.010 0.000 0.664 75 V HN 0.649 nan 8.190 nan 0.000 0.453 76 D N 0.967 121.364 120.400 -0.005 0.000 2.343 76 D HA 0.097 4.696 4.640 -0.067 0.000 0.255 76 D C 1.250 177.564 176.300 0.024 0.000 1.187 76 D CA 0.628 54.621 54.000 -0.012 0.000 0.875 76 D CB 1.756 42.553 40.800 -0.004 0.000 1.136 76 D HN 0.213 nan 8.370 nan 0.000 0.469 77 G N 3.094 111.892 108.800 -0.003 0.000 2.559 77 G HA2 -0.210 3.710 3.960 -0.067 0.000 0.216 77 G HA3 -0.210 3.710 3.960 -0.067 0.000 0.216 77 G C 0.723 175.792 174.900 0.281 0.000 1.126 77 G CA 0.074 45.212 45.100 0.063 0.000 0.778 77 G HN 0.576 nan 8.290 nan 0.000 0.543 78 W N -0.244 121.049 121.300 -0.011 0.000 2.998 78 W HA 0.534 5.150 4.660 -0.073 0.000 0.336 78 W C 2.182 178.701 176.519 -0.001 0.000 1.112 78 W CA -0.890 56.456 57.345 0.002 0.000 1.682 78 W CB -0.342 29.123 29.460 0.009 0.000 1.065 78 W HN 0.208 nan 8.180 nan 0.000 0.570 79 A N 0.606 123.546 122.820 0.199 0.000 1.940 79 A HA -0.217 4.063 4.320 -0.067 0.000 0.219 79 A C 2.045 179.677 177.584 0.080 0.000 1.176 79 A CA 2.613 54.716 52.037 0.110 0.000 0.631 79 A CB -0.867 18.173 19.000 0.066 0.000 0.814 79 A HN 0.150 nan 8.150 nan 0.000 0.446 80 S N -1.123 114.644 115.700 0.111 0.000 2.575 80 S HA 0.578 5.008 4.470 -0.067 0.000 0.215 80 S C 0.715 175.419 174.600 0.173 0.000 0.966 80 S CA 0.251 58.533 58.200 0.136 0.000 0.911 80 S CB -0.398 62.933 63.200 0.218 0.000 0.780 80 S HN 0.835 nan 8.310 nan 0.000 0.514 81 A N 2.843 125.734 122.820 0.117 0.000 2.363 81 A HA 0.632 4.912 4.320 -0.067 0.000 0.270 81 A C -2.705 174.821 177.584 -0.096 0.000 1.121 81 A CA -1.886 50.209 52.037 0.097 0.000 0.800 81 A CB -0.175 18.800 19.000 -0.042 0.000 1.052 81 A HN 0.240 nan 8.150 nan 0.000 0.493 82 P HA 0.121 nan 4.420 nan 0.000 0.261 82 P C -0.476 176.717 177.300 -0.178 0.000 1.183 82 P CA 0.452 63.367 63.100 -0.308 0.000 0.761 82 P CB 0.245 31.855 31.700 -0.150 0.000 0.785 83 R N 4.433 124.868 120.500 -0.109 0.000 2.472 83 R HA 0.495 4.795 4.340 -0.067 0.000 0.294 83 R C -1.202 175.183 176.300 0.142 0.000 1.243 83 R CA -0.576 55.476 56.100 -0.080 0.000 1.023 83 R CB 0.353 30.571 30.300 -0.136 0.000 1.157 83 R HN 0.456 nan 8.270 nan 0.000 0.530 84 I N 4.847 125.432 120.570 0.025 0.000 2.437 84 I HA 0.439 4.569 4.170 -0.067 0.000 0.298 84 I C -0.903 175.301 176.117 0.145 0.000 0.984 84 I CA -0.948 60.342 61.300 -0.017 0.000 1.214 84 I CB 1.618 39.398 38.000 -0.366 0.000 1.365 84 I HN 0.738 nan 8.210 nan 0.000 0.469 85 M N 7.686 127.377 119.600 0.152 0.000 2.446 85 M HA 0.384 4.824 4.480 -0.067 0.000 0.294 85 M C -2.143 173.965 176.300 -0.319 0.000 1.158 85 M CA -0.897 54.397 55.300 -0.010 0.000 0.899 85 M CB 2.116 34.704 32.600 -0.019 0.000 1.687 85 M HN 0.522 nan 8.290 nan 0.000 0.455 86 L N 4.567 125.274 121.223 -0.861 0.000 2.287 86 L HA 0.648 4.948 4.340 -0.067 0.000 0.280 86 L C -0.189 176.380 176.870 -0.502 0.000 1.055 86 L CA 0.183 54.370 54.840 -1.089 0.000 0.863 86 L CB 0.736 41.701 42.059 -1.824 0.000 1.245 86 L HN 0.740 nan 8.230 nan 0.000 0.432 87 G N 2.787 111.399 108.800 -0.313 0.000 2.372 87 G HA2 0.286 4.206 3.960 -0.067 0.000 0.283 87 G HA3 0.286 4.206 3.960 -0.067 0.000 0.283 87 G C 0.149 174.977 174.900 -0.120 0.000 1.177 87 G CA -0.392 44.615 45.100 -0.155 0.000 0.842 87 G HN 0.712 nan 8.290 nan 0.000 0.503 88 N N 0.000 118.666 118.700 -0.058 0.000 2.741 88 N HA -0.192 4.508 4.740 -0.067 0.000 0.250 88 N C 1.319 176.803 175.510 -0.043 0.000 1.115 88 N CA 0.949 53.983 53.050 -0.028 0.000 0.724 88 N CB -1.217 37.258 38.487 -0.019 0.000 1.090 88 N HN 0.421 nan 8.380 nan 0.000 0.558 89 V N 0.515 120.387 119.914 -0.070 0.000 2.515 89 V HA -0.123 3.957 4.120 -0.067 0.000 0.250 89 V C 0.690 176.781 176.094 -0.005 0.000 1.058 89 V CA 2.417 64.684 62.300 -0.055 0.000 1.064 89 V CB -0.573 31.196 31.823 -0.090 0.000 0.675 89 V HN 0.679 nan 8.190 nan 0.000 0.461 90 N N 0.288 118.995 118.700 0.012 0.000 2.696 90 N HA -0.164 4.536 4.740 -0.067 0.000 0.256 90 N C 0.113 175.633 175.510 0.017 0.000 1.031 90 N CA 0.737 53.797 53.050 0.017 0.000 0.730 90 N CB -1.116 37.377 38.487 0.009 0.000 0.894 90 N HN 0.623 nan 8.380 nan 0.000 0.544 91 T N -0.797 113.784 114.554 0.045 0.000 2.910 91 T HA 0.741 5.050 4.350 -0.067 0.000 0.279 91 T C 0.229 174.910 174.700 -0.033 0.000 0.989 91 T CA 0.275 62.408 62.100 0.055 0.000 0.968 91 T CB 1.154 70.148 68.868 0.211 0.000 1.135 91 T HN 0.317 nan 8.240 nan 0.000 0.562 92 T N -1.323 113.146 114.554 -0.141 0.000 2.883 92 T HA 0.424 4.734 4.350 -0.067 0.000 0.301 92 T C 0.841 175.158 174.700 -0.639 0.000 1.158 92 T CA -0.973 60.950 62.100 -0.296 0.000 1.007 92 T CB 1.589 70.326 68.868 -0.217 0.000 1.186 92 T HN 0.711 nan 8.240 nan 0.000 0.499 93 R N 1.072 121.127 120.500 -0.741 0.000 2.193 93 R HA 0.396 4.695 4.340 -0.067 0.000 0.213 93 R C 1.466 177.400 176.300 -0.610 0.000 1.055 93 R CA 0.643 56.095 56.100 -1.081 0.000 0.995 93 R CB -1.187 28.749 30.300 -0.607 0.000 0.893 93 R HN 1.204 nan 8.270 nan 0.000 0.459 94 G N 2.436 111.011 108.800 -0.374 0.000 2.596 94 G HA2 -0.442 3.478 3.960 -0.067 0.000 0.295 94 G HA3 -0.442 3.478 3.960 -0.067 0.000 0.295 94 G C 0.043 174.842 174.900 -0.168 0.000 1.240 94 G CA 0.416 45.383 45.100 -0.222 0.000 0.985 94 G HN 0.658 nan 8.290 nan 0.000 0.555 95 N N 1.074 119.709 118.700 -0.108 0.000 2.295 95 N HA 0.068 4.767 4.740 -0.067 0.000 0.221 95 N C -0.001 175.483 175.510 -0.043 0.000 1.129 95 N CA 0.111 53.119 53.050 -0.070 0.000 0.836 95 N CB -0.069 38.394 38.487 -0.041 0.000 1.040 95 N HN 0.549 nan 8.380 nan 0.000 0.494 96 N N 1.195 119.862 118.700 -0.055 0.000 2.499 96 N HA 0.042 4.741 4.740 -0.067 0.000 0.281 96 N C 0.759 176.278 175.510 0.016 0.000 1.098 96 N CA -0.494 52.578 53.050 0.036 0.000 0.979 96 N CB 1.782 40.343 38.487 0.122 0.000 1.121 96 N HN 0.070 nan 8.380 nan 0.000 0.466 97 K N 1.537 121.949 120.400 0.020 0.000 2.186 97 K HA 0.087 4.367 4.320 -0.067 0.000 0.202 97 K C -0.745 175.686 176.600 -0.281 0.000 1.052 97 K CA 1.229 57.408 56.287 -0.179 0.000 0.965 97 K CB 0.193 32.526 32.500 -0.278 0.000 0.746 97 K HN 0.521 nan 8.250 nan 0.000 0.457 98 Y N -0.614 119.793 120.300 0.179 0.000 2.536 98 Y HA 0.427 4.961 4.550 -0.027 0.000 0.347 98 Y C -0.837 175.254 175.900 0.318 0.000 1.000 98 Y CA -1.279 56.948 58.100 0.211 0.000 1.051 98 Y CB 1.645 40.180 38.460 0.124 0.000 1.259 98 Y HN -0.173 nan 8.280 nan 0.000 0.468 99 L N 1.410 122.925 121.223 0.486 0.000 2.325 99 L HA 0.817 5.117 4.340 -0.067 0.000 0.278 99 L C -0.507 176.532 176.870 0.282 0.000 1.023 99 L CA -0.048 54.972 54.840 0.300 0.000 0.811 99 L CB 1.761 43.968 42.059 0.248 0.000 1.249 99 L HN 0.743 nan 8.230 nan 0.000 0.431 100 T N 3.373 118.029 114.554 0.170 0.000 2.883 100 T HA 0.782 5.092 4.350 -0.067 0.000 0.301 100 T C -1.437 173.332 174.700 0.114 0.000 1.158 100 T CA -0.351 61.751 62.100 0.003 0.000 1.007 100 T CB 1.036 69.881 68.868 -0.038 0.000 1.186 100 T HN 0.486 nan 8.240 nan 0.000 0.499 101 F N -0.173 119.839 119.950 0.104 0.000 2.713 101 F HA 0.617 5.102 4.527 -0.070 0.000 0.311 101 F C -1.081 174.796 175.800 0.128 0.000 1.141 101 F CA -1.283 56.781 58.000 0.108 0.000 0.939 101 F CB 0.666 39.724 39.000 0.095 0.000 1.325 101 F HN 0.266 nan 8.300 nan 0.000 0.453 102 D N 1.670 122.300 120.400 0.383 0.000 2.264 102 D HA 0.294 4.894 4.640 -0.067 0.000 0.250 102 D C -1.467 175.055 176.300 0.371 0.000 1.113 102 D CA 0.390 54.547 54.000 0.261 0.000 0.871 102 D CB 1.848 42.764 40.800 0.192 0.000 1.167 102 D HN 0.488 nan 8.370 nan 0.000 0.447 103 F N 3.358 123.357 119.950 0.082 0.000 2.518 103 F HA 0.377 4.865 4.527 -0.064 0.000 0.323 103 F C -1.683 174.128 175.800 0.018 0.000 1.129 103 F CA -0.811 57.302 58.000 0.188 0.000 0.920 103 F CB 0.893 40.124 39.000 0.386 0.000 1.160 103 F HN 0.175 nan 8.300 nan 0.000 0.440 104 Y N 5.636 125.740 120.300 -0.326 0.000 2.485 104 Y HA 0.701 5.211 4.550 -0.066 0.000 0.345 104 Y C -0.843 174.841 175.900 -0.361 0.000 0.998 104 Y CA -1.061 56.886 58.100 -0.254 0.000 1.059 104 Y CB 1.929 40.205 38.460 -0.308 0.000 1.234 104 Y HN 0.426 nan 8.280 nan 0.000 0.461 105 L N 2.635 123.916 121.223 0.097 0.000 2.346 105 L HA 0.588 4.887 4.340 -0.067 0.000 0.274 105 L C -0.541 176.534 176.870 0.342 0.000 1.007 105 L CA -0.972 54.001 54.840 0.221 0.000 0.818 105 L CB 2.160 44.442 42.059 0.371 0.000 1.284 105 L HN 0.533 nan 8.230 nan 0.000 0.424 106 K N 3.839 124.447 120.400 0.347 0.000 2.592 106 K HA 0.400 4.680 4.320 -0.067 0.000 0.212 106 K C -2.641 174.060 176.600 0.168 0.000 1.013 106 K CA -1.530 54.891 56.287 0.223 0.000 1.034 106 K CB 1.324 33.944 32.500 0.200 0.000 1.292 106 K HN 0.172 nan 8.250 nan 0.000 0.521 107 P HA 0.071 nan 4.420 nan 0.000 0.279 107 P C 0.478 177.714 177.300 -0.106 0.000 1.239 107 P CA -0.286 62.747 63.100 -0.112 0.000 0.789 107 P CB 1.399 33.086 31.700 -0.022 0.000 0.933 108 T N -1.711 112.714 114.554 -0.215 0.000 3.054 108 T HA 0.076 4.386 4.350 -0.067 0.000 0.259 108 T C 0.468 175.093 174.700 -0.124 0.000 1.092 108 T CA 0.583 62.606 62.100 -0.129 0.000 1.121 108 T CB -0.068 68.730 68.868 -0.118 0.000 0.912 108 T HN 0.383 nan 8.240 nan 0.000 0.489 109 Q N 0.447 120.122 119.800 -0.208 0.000 2.268 109 Q HA 0.655 4.954 4.340 -0.067 0.000 0.266 109 Q C -1.988 173.928 176.000 -0.141 0.000 1.006 109 Q CA -0.402 55.326 55.803 -0.126 0.000 0.824 109 Q CB 1.997 30.678 28.738 -0.095 0.000 1.306 109 Q HN 0.414 nan 8.270 nan 0.000 0.424 110 A N 2.650 125.461 122.820 -0.015 0.000 2.522 110 A HA 0.569 4.849 4.320 -0.067 0.000 0.290 110 A C -0.383 177.243 177.584 0.070 0.000 1.047 110 A CA 0.167 52.247 52.037 0.073 0.000 0.935 110 A CB 0.397 19.488 19.000 0.150 0.000 1.451 110 A HN 1.115 nan 8.150 nan 0.000 0.398 111 S N 1.168 116.911 115.700 0.072 0.000 2.661 111 S HA 0.344 4.774 4.470 -0.067 0.000 0.275 111 S C 0.196 174.828 174.600 0.053 0.000 1.075 111 S CA 0.520 58.751 58.200 0.053 0.000 1.251 111 S CB -0.178 63.046 63.200 0.040 0.000 1.167 111 S HN 1.270 nan 8.310 nan 0.000 0.648 112 K N -0.038 120.402 120.400 0.067 0.000 2.555 112 K HA 0.691 4.971 4.320 -0.067 0.000 0.279 112 K C 0.463 177.100 176.600 0.061 0.000 0.986 112 K CA -0.528 55.791 56.287 0.053 0.000 0.880 112 K CB 0.890 33.415 32.500 0.043 0.000 1.474 112 K HN 0.752 nan 8.250 nan 0.000 0.433 113 G N 0.595 109.419 108.800 0.041 0.000 2.601 113 G HA2 -0.085 3.834 3.960 -0.067 0.000 0.252 113 G HA3 -0.085 3.834 3.960 -0.067 0.000 0.252 113 G C -0.488 174.433 174.900 0.035 0.000 1.294 113 G CA -0.012 45.107 45.100 0.032 0.000 0.912 113 G HN 1.693 nan 8.290 nan 0.000 0.574 114 S N -1.833 113.880 115.700 0.021 0.000 2.625 114 S HA 0.761 5.190 4.470 -0.067 0.000 0.271 114 S C -0.857 173.738 174.600 -0.008 0.000 1.161 114 S CA -0.667 57.539 58.200 0.011 0.000 0.820 114 S CB 1.840 65.038 63.200 -0.004 0.000 1.137 114 S HN 1.250 nan 8.310 nan 0.000 0.470 115 L N 1.188 122.400 121.223 -0.019 0.000 2.317 115 L HA 0.631 4.930 4.340 -0.067 0.000 0.281 115 L C -0.477 176.369 176.870 -0.039 0.000 1.024 115 L CA -0.563 54.257 54.840 -0.034 0.000 0.810 115 L CB 2.053 44.097 42.059 -0.024 0.000 1.240 115 L HN 0.756 nan 8.230 nan 0.000 0.427 116 T N 4.017 118.563 114.554 -0.013 0.000 2.809 116 T HA 0.551 4.861 4.350 -0.067 0.000 0.296 116 T C -0.105 174.618 174.700 0.037 0.000 1.015 116 T CA -0.260 61.856 62.100 0.026 0.000 0.954 116 T CB 0.685 69.600 68.868 0.080 0.000 0.950 116 T HN 0.267 nan 8.240 nan 0.000 0.450 117 I N 2.762 123.345 120.570 0.022 0.000 2.321 117 I HA 0.395 4.524 4.170 -0.067 0.000 0.291 117 I C 0.408 176.639 176.117 0.190 0.000 0.998 117 I CA -0.421 60.899 61.300 0.033 0.000 1.227 117 I CB 1.279 39.254 38.000 -0.041 0.000 1.368 117 I HN 0.476 nan 8.210 nan 0.000 0.466 118 S N 6.319 122.079 115.700 0.101 0.000 2.568 118 S HA 0.692 5.122 4.470 -0.067 0.000 0.302 118 S C -0.777 173.715 174.600 -0.180 0.000 1.082 118 S CA -0.582 57.681 58.200 0.105 0.000 1.009 118 S CB 2.253 65.636 63.200 0.306 0.000 1.069 118 S HN 0.423 nan 8.310 nan 0.000 0.500 119 L N 2.330 123.313 121.223 -0.399 0.000 2.362 119 L HA 0.908 5.207 4.340 -0.067 0.000 0.275 119 L C -0.522 176.052 176.870 -0.493 0.000 0.998 119 L CA -0.083 54.383 54.840 -0.624 0.000 0.820 119 L CB 1.126 42.492 42.059 -1.154 0.000 1.270 119 L HN 0.808 nan 8.230 nan 0.000 0.415 120 A N 3.452 125.883 122.820 -0.649 0.000 2.532 120 A HA 0.903 5.182 4.320 -0.067 0.000 0.290 120 A C -1.637 175.320 177.584 -1.046 0.000 1.143 120 A CA -0.462 51.099 52.037 -0.794 0.000 0.728 120 A CB 1.055 19.433 19.000 -1.037 0.000 1.317 120 A HN 0.560 nan 8.150 nan 0.000 0.414 121 F N -1.134 118.499 119.950 -0.529 0.000 2.640 121 F HA 0.717 5.219 4.527 -0.042 0.000 0.324 121 F C 0.508 176.122 175.800 -0.311 0.000 1.077 121 F CA -0.314 57.501 58.000 -0.309 0.000 0.965 121 F CB 2.434 41.340 39.000 -0.157 0.000 1.351 121 F HN 0.682 nan 8.300 nan 0.000 0.487 122 A N 2.197 125.088 122.820 0.119 0.000 2.664 122 A HA 0.694 4.974 4.320 -0.067 0.000 0.338 122 A C -2.944 174.701 177.584 0.102 0.000 1.280 122 A CA -1.579 50.568 52.037 0.184 0.000 0.809 122 A CB -0.206 18.976 19.000 0.303 0.000 1.114 122 A HN 0.278 nan 8.150 nan 0.000 0.479 123 P HA 0.348 nan 4.420 nan 0.000 0.293 123 P C -2.323 174.712 177.300 -0.441 0.000 1.300 123 P CA -1.704 61.307 63.100 -0.148 0.000 0.792 123 P CB 1.435 33.059 31.700 -0.127 0.000 0.925 124 P HA -0.151 nan 4.420 nan 0.000 0.222 124 P C 1.240 178.133 177.300 -0.679 0.000 1.147 124 P CA 1.450 63.871 63.100 -1.132 0.000 0.790 124 P CB -0.120 31.293 31.700 -0.478 0.000 0.780 125 S N -1.623 113.865 115.700 -0.354 0.000 2.562 125 S HA 0.056 4.486 4.470 -0.067 0.000 0.221 125 S C 0.976 175.478 174.600 -0.163 0.000 0.975 125 S CA 0.398 58.474 58.200 -0.205 0.000 0.918 125 S CB -0.822 62.296 63.200 -0.138 0.000 0.772 125 S HN 0.092 nan 8.310 nan 0.000 0.531 126 L N 1.193 122.300 121.223 -0.192 0.000 3.186 126 L HA 0.494 4.794 4.340 -0.067 0.000 0.292 126 L C 1.167 178.026 176.870 -0.019 0.000 1.303 126 L CA -0.090 54.705 54.840 -0.076 0.000 0.940 126 L CB 0.368 42.400 42.059 -0.046 0.000 1.358 126 L HN 0.402 nan 8.230 nan 0.000 0.581 127 G N -0.415 108.360 108.800 -0.041 0.000 2.166 127 G HA2 -0.367 3.553 3.960 -0.067 0.000 0.260 127 G HA3 -0.367 3.553 3.960 -0.067 0.000 0.260 127 G C 0.505 175.618 174.900 0.354 0.000 0.986 127 G CA 0.340 45.538 45.100 0.162 0.000 0.683 127 G HN 0.459 nan 8.290 nan 0.000 0.527 128 F N -3.393 116.649 119.950 0.153 0.000 3.018 128 F HA -0.110 4.382 4.527 -0.059 0.000 0.287 128 F C 0.643 176.661 175.800 0.363 0.000 0.813 128 F CA 1.512 59.631 58.000 0.198 0.000 1.209 128 F CB -1.509 37.589 39.000 0.164 0.000 1.321 128 F HN 0.639 nan 8.300 nan 0.000 0.477 129 W N 0.830 122.229 121.300 0.165 0.000 3.615 129 W HA 0.653 5.280 4.660 -0.055 0.000 0.319 129 W C -1.663 174.933 176.519 0.129 0.000 1.172 129 W CA -0.637 56.801 57.345 0.155 0.000 1.240 129 W CB 1.893 31.437 29.460 0.139 0.000 1.313 129 W HN 0.033 nan 8.180 nan 0.000 0.487 130 A N 4.458 127.145 122.820 -0.221 0.000 2.402 130 A HA 0.505 4.785 4.320 -0.067 0.000 0.291 130 A C -1.580 175.887 177.584 -0.195 0.000 1.051 130 A CA -0.501 51.492 52.037 -0.074 0.000 0.716 130 A CB 2.132 21.146 19.000 0.025 0.000 1.223 130 A HN 0.546 nan 8.150 nan 0.000 0.425 131 Q N 2.083 121.844 119.800 -0.065 0.000 2.333 131 Q HA 0.679 4.979 4.340 -0.067 0.000 0.267 131 Q C -0.109 175.940 176.000 0.082 0.000 1.012 131 Q CA -0.664 55.119 55.803 -0.035 0.000 0.824 131 Q CB 1.782 30.621 28.738 0.168 0.000 1.290 131 Q HN 1.171 nan 8.270 nan 0.000 0.449 132 A N 3.021 125.884 122.820 0.072 0.000 2.511 132 A HA 0.119 4.399 4.320 -0.067 0.000 0.242 132 A C 0.819 178.509 177.584 0.177 0.000 1.069 132 A CA 0.109 52.238 52.037 0.153 0.000 0.763 132 A CB 0.409 19.512 19.000 0.172 0.000 1.001 132 A HN 0.973 nan 8.150 nan 0.000 0.498 133 T N 2.355 117.010 114.554 0.168 0.000 2.867 133 T HA -0.016 4.293 4.350 -0.067 0.000 0.268 133 T C 1.375 176.175 174.700 0.166 0.000 1.057 133 T CA 1.521 63.708 62.100 0.145 0.000 1.136 133 T CB -0.108 68.825 68.868 0.108 0.000 0.874 133 T HN 0.897 nan 8.240 nan 0.000 0.466 134 G N 2.976 111.906 108.800 0.216 0.000 3.213 134 G HA2 0.218 4.138 3.960 -0.067 0.000 0.263 134 G HA3 0.218 4.138 3.960 -0.067 0.000 0.263 134 G C -0.679 174.362 174.900 0.235 0.000 0.829 134 G CA -0.527 44.682 45.100 0.182 0.000 1.983 134 G HN 0.216 nan 8.290 nan 0.000 0.616 135 D N 0.311 120.844 120.400 0.222 0.000 2.472 135 D HA 0.065 4.665 4.640 -0.067 0.000 0.237 135 D C 0.297 176.657 176.300 0.100 0.000 1.141 135 D CA 0.496 54.633 54.000 0.229 0.000 0.875 135 D CB 2.048 42.953 40.800 0.175 0.000 1.192 135 D HN 0.037 nan 8.370 nan 0.000 0.450 136 V N 3.622 123.576 119.914 0.067 0.000 2.384 136 V HA 0.199 4.279 4.120 -0.067 0.000 0.287 136 V C 0.463 176.525 176.094 -0.053 0.000 1.020 136 V CA -0.850 61.412 62.300 -0.063 0.000 0.850 136 V CB 1.468 33.180 31.823 -0.186 0.000 0.987 136 V HN 0.440 nan 8.190 nan 0.000 0.436 137 N N 4.968 123.633 118.700 -0.058 0.000 2.400 137 N HA 0.517 5.217 4.740 -0.067 0.000 0.288 137 N C -1.243 174.209 175.510 -0.096 0.000 1.024 137 N CA -0.471 52.547 53.050 -0.054 0.000 0.894 137 N CB 1.547 40.020 38.487 -0.022 0.000 1.173 137 N HN 0.595 nan 8.380 nan 0.000 0.487 138 I N 4.748 125.244 120.570 -0.122 0.000 2.390 138 I HA 0.298 4.428 4.170 -0.067 0.000 0.283 138 I C -2.299 173.781 176.117 -0.062 0.000 1.016 138 I CA -2.139 59.065 61.300 -0.160 0.000 1.151 138 I CB 1.947 39.743 38.000 -0.341 0.000 1.293 138 I HN 0.271 nan 8.210 nan 0.000 0.458 139 P HA 0.172 nan 4.420 nan 0.000 0.276 139 P C 0.745 178.058 177.300 0.021 0.000 1.235 139 P CA -0.190 62.914 63.100 0.006 0.000 0.772 139 P CB 0.886 32.593 31.700 0.011 0.000 0.871 140 L N 2.026 123.274 121.223 0.042 0.000 2.217 140 L HA -0.130 4.170 4.340 -0.067 0.000 0.211 140 L C 2.188 179.076 176.870 0.031 0.000 1.107 140 L CA 1.637 56.513 54.840 0.061 0.000 0.783 140 L CB -0.735 41.395 42.059 0.118 0.000 0.919 140 L HN 0.433 nan 8.230 nan 0.000 0.442 141 S N -0.621 115.096 115.700 0.029 0.000 2.447 141 S HA -0.157 4.272 4.470 -0.067 0.000 0.233 141 S C 2.132 176.738 174.600 0.010 0.000 1.006 141 S CA 1.046 59.258 58.200 0.020 0.000 0.957 141 S CB -0.442 62.772 63.200 0.023 0.000 0.773 141 S HN 0.537 nan 8.310 nan 0.000 0.507 142 S N 1.894 117.600 115.700 0.011 0.000 2.447 142 S HA 0.088 4.517 4.470 -0.067 0.000 0.233 142 S C 1.780 176.368 174.600 -0.020 0.000 1.006 142 S CA 0.699 58.908 58.200 0.014 0.000 0.957 142 S CB -0.810 62.415 63.200 0.043 0.000 0.773 142 S HN 0.562 nan 8.310 nan 0.000 0.507 143 L N 2.105 123.275 121.223 -0.088 0.000 2.109 143 L HA -0.048 4.251 4.340 -0.067 0.000 0.207 143 L C 3.067 179.831 176.870 -0.178 0.000 1.086 143 L CA 1.382 56.035 54.840 -0.311 0.000 0.760 143 L CB -0.788 40.924 42.059 -0.578 0.000 0.910 143 L HN 0.592 nan 8.230 nan 0.000 0.437 144 S N -0.488 115.191 115.700 -0.036 0.000 2.447 144 S HA -0.148 4.282 4.470 -0.067 0.000 0.233 144 S C 1.745 176.400 174.600 0.091 0.000 1.006 144 S CA 0.680 58.923 58.200 0.072 0.000 0.957 144 S CB -0.205 63.032 63.200 0.062 0.000 0.773 144 S HN 0.402 nan 8.310 nan 0.000 0.507 145 K N 0.186 120.619 120.400 0.055 0.000 2.400 145 K HA 0.282 4.562 4.320 -0.067 0.000 0.194 145 K C 0.704 177.347 176.600 0.072 0.000 1.033 145 K CA 0.025 56.346 56.287 0.057 0.000 1.021 145 K CB -0.013 32.508 32.500 0.035 0.000 0.808 145 K HN 0.470 nan 8.250 nan 0.000 0.505 146 M N 2.043 121.703 119.600 0.101 0.000 2.211 146 M HA 0.070 4.509 4.480 -0.067 0.000 0.356 146 M C -0.300 176.114 176.300 0.191 0.000 1.216 146 M CA -0.260 55.114 55.300 0.122 0.000 1.134 146 M CB 0.781 33.443 32.600 0.102 0.000 1.564 146 M HN -0.194 nan 8.290 nan 0.000 0.463 147 K N 4.686 125.137 120.400 0.085 0.000 2.368 147 K HA 0.146 4.426 4.320 -0.067 0.000 0.282 147 K C -0.726 175.881 176.600 0.012 0.000 1.035 147 K CA 0.008 56.320 56.287 0.042 0.000 0.973 147 K CB 0.685 33.188 32.500 0.005 0.000 0.957 147 K HN 0.642 nan 8.250 nan 0.000 0.474 148 K N 1.718 122.075 120.400 -0.072 0.000 2.107 148 K HA 0.094 4.374 4.320 -0.067 0.000 0.251 148 K C 0.299 176.828 176.600 -0.119 0.000 1.012 148 K CA -0.516 55.651 56.287 -0.200 0.000 0.920 148 K CB 0.866 33.159 32.500 -0.344 0.000 1.033 148 K HN 0.758 nan 8.250 nan 0.000 0.478 149 T N -2.234 112.248 114.554 -0.120 0.000 2.766 149 T HA -0.052 4.258 4.350 -0.067 0.000 0.295 149 T C 1.635 176.267 174.700 -0.114 0.000 1.024 149 T CA -0.035 62.016 62.100 -0.082 0.000 1.018 149 T CB 0.689 69.501 68.868 -0.095 0.000 1.002 149 T HN 0.756 nan 8.240 nan 0.000 0.532 150 T N -1.284 113.213 114.554 -0.095 0.000 2.849 150 T HA -0.167 4.143 4.350 -0.067 0.000 0.270 150 T C 1.142 175.773 174.700 -0.114 0.000 1.066 150 T CA 1.389 63.434 62.100 -0.092 0.000 1.130 150 T CB -0.653 68.171 68.868 -0.074 0.000 0.864 150 T HN 0.838 nan 8.240 nan 0.000 0.481 151 D N 0.776 121.085 120.400 -0.153 0.000 2.358 151 D HA 0.262 4.861 4.640 -0.067 0.000 0.224 151 D C 1.378 177.566 176.300 -0.187 0.000 1.123 151 D CA 0.256 54.155 54.000 -0.169 0.000 0.833 151 D CB -0.631 40.046 40.800 -0.205 0.000 0.946 151 D HN 0.642 nan 8.370 nan 0.000 0.505 152 G N 0.388 109.072 108.800 -0.193 0.000 2.142 152 G HA2 -0.218 3.702 3.960 -0.067 0.000 0.225 152 G HA3 -0.218 3.702 3.960 -0.067 0.000 0.225 152 G C -0.162 174.561 174.900 -0.294 0.000 1.015 152 G CA 0.169 45.139 45.100 -0.217 0.000 0.716 152 G HN 0.393 nan 8.290 nan 0.000 0.508 153 L N -0.911 120.130 121.223 -0.304 0.000 2.322 153 L HA 0.675 4.975 4.340 -0.067 0.000 0.269 153 L C 0.094 176.783 176.870 -0.302 0.000 1.012 153 L CA -1.563 53.118 54.840 -0.265 0.000 0.815 153 L CB 1.257 43.169 42.059 -0.246 0.000 1.295 153 L HN 0.077 nan 8.230 nan 0.000 0.438 154 Y N -0.141 120.201 120.300 0.070 0.000 2.341 154 Y HA 0.259 4.769 4.550 -0.068 0.000 0.340 154 Y C 0.070 175.948 175.900 -0.036 0.000 0.997 154 Y CA -0.266 57.833 58.100 -0.003 0.000 1.149 154 Y CB 0.688 39.193 38.460 0.075 0.000 1.171 154 Y HN 0.445 nan 8.280 nan 0.000 0.494 155 H N 4.783 123.724 119.070 -0.214 0.000 2.581 155 H HA 0.398 4.913 4.556 -0.068 0.000 0.308 155 H C -1.491 173.464 175.328 -0.621 0.000 1.040 155 H CA -0.795 55.020 56.048 -0.388 0.000 1.231 155 H CB 0.483 30.143 29.762 -0.171 0.000 1.396 155 H HN 0.555 nan 8.280 nan 0.000 0.467 156 F N 2.532 122.473 119.950 -0.016 0.000 2.492 156 F HA 0.210 4.696 4.527 -0.068 0.000 0.327 156 F C 0.181 175.912 175.800 -0.115 0.000 1.079 156 F CA -0.761 57.199 58.000 -0.066 0.000 0.967 156 F CB 1.907 40.975 39.000 0.113 0.000 1.169 156 F HN 0.500 nan 8.300 nan 0.000 0.472 157 Q N 2.921 122.686 119.800 -0.059 0.000 2.368 157 Q HA 0.530 4.829 4.340 -0.067 0.000 0.263 157 Q C -1.719 174.179 176.000 -0.171 0.000 1.009 157 Q CA -0.517 55.225 55.803 -0.103 0.000 0.818 157 Q CB 1.519 30.159 28.738 -0.163 0.000 1.239 157 Q HN 0.588 nan 8.270 nan 0.000 0.464 158 V N 4.464 124.167 119.914 -0.351 0.000 2.481 158 V HA 0.448 4.528 4.120 -0.067 0.000 0.286 158 V C -0.287 175.430 176.094 -0.628 0.000 1.042 158 V CA -0.472 61.496 62.300 -0.554 0.000 0.928 158 V CB 1.541 32.884 31.823 -0.801 0.000 0.986 158 V HN 0.701 nan 8.190 nan 0.000 0.462 159 K N 3.806 123.874 120.400 -0.553 0.000 2.371 159 K HA 0.647 4.926 4.320 -0.067 0.000 0.251 159 K C -1.851 174.479 176.600 -0.451 0.000 0.934 159 K CA -0.721 55.343 56.287 -0.372 0.000 0.798 159 K CB 2.442 34.693 32.500 -0.415 0.000 1.204 159 K HN 0.556 nan 8.250 nan 0.000 0.427 160 Y N 0.658 121.062 120.300 0.174 0.000 2.338 160 Y HA 0.094 4.598 4.550 -0.076 0.000 0.333 160 Y C -0.267 175.825 175.900 0.320 0.000 0.968 160 Y CA -1.047 57.186 58.100 0.222 0.000 1.123 160 Y CB 1.498 40.061 38.460 0.172 0.000 1.165 160 Y HN 0.550 nan 8.280 nan 0.000 0.452 161 D N 4.042 124.619 120.400 0.296 0.000 2.342 161 D HA 0.065 4.665 4.640 -0.067 0.000 0.260 161 D C 0.578 176.897 176.300 0.031 0.000 1.278 161 D CA 0.377 54.353 54.000 -0.041 0.000 0.910 161 D CB 0.836 41.621 40.800 -0.025 0.000 1.079 161 D HN 0.681 nan 8.370 nan 0.000 0.496 162 L N 2.650 123.868 121.223 -0.009 0.000 2.622 162 L HA -0.020 4.279 4.340 -0.067 0.000 0.233 162 L C 1.092 177.957 176.870 -0.007 0.000 1.156 162 L CA 0.395 55.272 54.840 0.061 0.000 0.866 162 L CB -0.002 42.100 42.059 0.073 0.000 0.980 162 L HN 0.289 nan 8.230 nan 0.000 0.448 163 D N 0.341 120.711 120.400 -0.050 0.000 2.339 163 D HA 0.037 4.636 4.640 -0.067 0.000 0.217 163 D C 0.452 176.749 176.300 -0.004 0.000 1.050 163 D CA 0.598 54.574 54.000 -0.041 0.000 0.856 163 D CB 0.322 41.082 40.800 -0.067 0.000 0.922 163 D HN 0.251 nan 8.370 nan 0.000 0.518 164 K N 1.282 121.699 120.400 0.028 0.000 2.478 164 K HA 0.321 4.601 4.320 -0.067 0.000 0.236 164 K C -0.621 176.030 176.600 0.085 0.000 1.021 164 K CA -0.403 55.916 56.287 0.054 0.000 1.010 164 K CB 1.702 34.242 32.500 0.065 0.000 1.331 164 K HN -0.161 nan 8.250 nan 0.000 0.470 165 I N 1.642 122.253 120.570 0.069 0.000 2.608 165 I HA 0.268 4.398 4.170 -0.067 0.000 0.295 165 I C 0.087 176.249 176.117 0.075 0.000 1.049 165 I CA -1.046 60.303 61.300 0.082 0.000 1.063 165 I CB 1.681 39.718 38.000 0.062 0.000 1.248 165 I HN 0.420 nan 8.210 nan 0.000 0.424 166 N N 3.581 122.337 118.700 0.093 0.000 2.371 166 N HA 0.094 4.794 4.740 -0.067 0.000 0.243 166 N C 0.014 175.573 175.510 0.082 0.000 1.287 166 N CA 0.316 53.421 53.050 0.091 0.000 0.911 166 N CB 0.321 38.878 38.487 0.117 0.000 1.142 166 N HN 0.488 nan 8.380 nan 0.000 0.451 167 D N -0.540 119.902 120.400 0.069 0.000 3.041 167 D HA -0.138 4.462 4.640 -0.067 0.000 0.220 167 D C 0.740 177.068 176.300 0.047 0.000 1.157 167 D CA 1.405 55.442 54.000 0.062 0.000 0.876 167 D CB -1.521 39.329 40.800 0.084 0.000 1.107 167 D HN 0.875 nan 8.370 nan 0.000 0.422 168 G N -0.324 108.500 108.800 0.038 0.000 2.166 168 G HA2 -0.411 3.508 3.960 -0.067 0.000 0.260 168 G HA3 -0.411 3.508 3.960 -0.067 0.000 0.260 168 G C 0.308 175.220 174.900 0.021 0.000 0.986 168 G CA 0.946 46.062 45.100 0.026 0.000 0.683 168 G HN 0.491 nan 8.290 nan 0.000 0.527 169 K N -0.142 120.276 120.400 0.029 0.000 2.298 169 K HA 0.499 4.779 4.320 -0.067 0.000 0.280 169 K C 0.053 176.653 176.600 0.000 0.000 1.032 169 K CA -0.374 55.924 56.287 0.017 0.000 0.958 169 K CB 1.821 34.340 32.500 0.032 0.000 0.978 169 K HN 0.035 nan 8.250 nan 0.000 0.472 170 V N 4.953 124.855 119.914 -0.020 0.000 2.448 170 V HA 0.258 4.338 4.120 -0.067 0.000 0.295 170 V C -0.293 175.761 176.094 -0.067 0.000 1.025 170 V CA -0.867 61.411 62.300 -0.037 0.000 0.859 170 V CB 1.397 33.198 31.823 -0.036 0.000 0.988 170 V HN 0.592 nan 8.190 nan 0.000 0.431 171 L N 5.489 126.658 121.223 -0.090 0.000 2.268 171 L HA 0.406 4.705 4.340 -0.067 0.000 0.289 171 L C 0.947 177.735 176.870 -0.137 0.000 1.064 171 L CA -0.170 54.584 54.840 -0.145 0.000 0.824 171 L CB 1.228 43.159 42.059 -0.213 0.000 1.202 171 L HN 0.832 nan 8.230 nan 0.000 0.433 172 T N -0.445 114.032 114.554 -0.128 0.000 2.788 172 T HA 0.353 4.663 4.350 -0.067 0.000 0.280 172 T C 1.397 176.009 174.700 -0.147 0.000 0.984 172 T CA -0.033 61.997 62.100 -0.116 0.000 0.972 172 T CB 1.621 70.434 68.868 -0.092 0.000 1.039 172 T HN 0.548 nan 8.240 nan 0.000 0.530 173 A N 1.222 123.964 122.820 -0.131 0.000 1.986 173 A HA -0.105 4.174 4.320 -0.067 0.000 0.220 173 A C 2.041 179.528 177.584 -0.162 0.000 1.171 173 A CA 1.507 53.453 52.037 -0.152 0.000 0.640 173 A CB -0.816 18.114 19.000 -0.116 0.000 0.811 173 A HN 0.827 nan 8.150 nan 0.000 0.451 174 N N -0.790 117.831 118.700 -0.131 0.000 2.205 174 N HA 0.046 4.746 4.740 -0.067 0.000 0.201 174 N C -0.415 175.023 175.510 -0.120 0.000 1.128 174 N CA 0.205 53.185 53.050 -0.117 0.000 0.867 174 N CB 0.207 38.643 38.487 -0.086 0.000 0.996 174 N HN 0.228 nan 8.380 nan 0.000 0.503 175 T N 1.507 115.976 114.554 -0.141 0.000 2.784 175 T HA 0.109 4.419 4.350 -0.067 0.000 0.291 175 T C 0.635 175.245 174.700 -0.149 0.000 0.942 175 T CA -0.020 61.995 62.100 -0.141 0.000 1.161 175 T CB 1.067 69.841 68.868 -0.157 0.000 0.885 175 T HN -0.192 nan 8.240 nan 0.000 0.534 176 V N 6.402 126.245 119.914 -0.117 0.000 2.529 176 V HA 0.107 4.187 4.120 -0.067 0.000 0.292 176 V C 0.458 176.496 176.094 -0.093 0.000 1.028 176 V CA 0.019 62.262 62.300 -0.094 0.000 1.074 176 V CB 0.055 31.837 31.823 -0.068 0.000 0.958 176 V HN 0.666 nan 8.190 nan 0.000 0.481 177 L N 6.363 127.548 121.223 -0.063 0.000 2.283 177 L HA 0.490 4.790 4.340 -0.067 0.000 0.281 177 L C 1.401 178.310 176.870 0.064 0.000 1.033 177 L CA -0.301 54.538 54.840 -0.000 0.000 0.848 177 L CB 0.768 42.823 42.059 -0.007 0.000 1.226 177 L HN 0.617 nan 8.230 nan 0.000 0.429 178 R N 1.062 121.603 120.500 0.070 0.000 2.073 178 R HA -0.014 4.286 4.340 -0.067 0.000 0.229 178 R C -0.245 176.093 176.300 0.063 0.000 1.120 178 R CA 1.038 57.186 56.100 0.079 0.000 0.967 178 R CB 0.434 30.818 30.300 0.140 0.000 0.862 178 R HN 0.604 nan 8.270 nan 0.000 0.436 179 D N -0.678 119.771 120.400 0.083 0.000 2.490 179 D HA 0.369 4.969 4.640 -0.067 0.000 0.232 179 D C -0.684 175.626 176.300 0.016 0.000 1.053 179 D CA -0.454 53.550 54.000 0.007 0.000 0.914 179 D CB 2.222 43.035 40.800 0.022 0.000 1.431 179 D HN 0.061 nan 8.370 nan 0.000 0.483 180 I N 0.503 120.992 120.570 -0.134 0.000 2.509 180 I HA 0.302 4.432 4.170 -0.067 0.000 0.293 180 I C -0.295 175.688 176.117 -0.223 0.000 1.020 180 I CA -0.438 60.733 61.300 -0.214 0.000 1.088 180 I CB 2.206 40.130 38.000 -0.126 0.000 1.267 180 I HN 0.020 nan 8.210 nan 0.000 0.430 181 T N 6.598 120.978 114.554 -0.290 0.000 2.824 181 T HA 0.643 4.953 4.350 -0.067 0.000 0.282 181 T C -0.413 174.156 174.700 -0.218 0.000 0.993 181 T CA -0.359 61.645 62.100 -0.160 0.000 0.967 181 T CB 1.497 70.280 68.868 -0.142 0.000 0.960 181 T HN 0.263 nan 8.240 nan 0.000 0.441 182 I N 2.754 123.237 120.570 -0.145 0.000 2.465 182 I HA 0.557 4.686 4.170 -0.067 0.000 0.291 182 I C -0.775 175.176 176.117 -0.278 0.000 1.014 182 I CA -1.038 60.102 61.300 -0.266 0.000 1.093 182 I CB 2.053 39.821 38.000 -0.387 0.000 1.267 182 I HN 0.252 nan 8.210 nan 0.000 0.431 183 V N 6.794 126.501 119.914 -0.344 0.000 2.540 183 V HA 0.368 4.447 4.120 -0.067 0.000 0.302 183 V C -0.248 175.674 176.094 -0.287 0.000 1.035 183 V CA -0.695 61.321 62.300 -0.474 0.000 0.873 183 V CB 2.161 33.323 31.823 -1.102 0.000 0.992 183 V HN 0.390 nan 8.190 nan 0.000 0.428 184 V N 4.544 124.369 119.914 -0.149 0.000 2.257 184 V HA 0.619 4.698 4.120 -0.067 0.000 0.269 184 V C 0.603 176.729 176.094 0.055 0.000 1.040 184 V CA -0.476 61.815 62.300 -0.015 0.000 0.813 184 V CB 1.025 32.941 31.823 0.156 0.000 1.065 184 V HN 0.956 nan 8.190 nan 0.000 0.457 185 A N 2.881 125.697 122.820 -0.006 0.000 2.340 185 A HA 0.534 4.814 4.320 -0.067 0.000 0.268 185 A C -0.019 177.490 177.584 -0.125 0.000 1.100 185 A CA -0.355 51.694 52.037 0.021 0.000 0.803 185 A CB 0.548 19.666 19.000 0.196 0.000 1.043 185 A HN 0.708 nan 8.150 nan 0.000 0.488 186 D N 1.550 121.717 120.400 -0.389 0.000 2.325 186 D HA 0.389 4.989 4.640 -0.067 0.000 0.251 186 D C 0.589 176.738 176.300 -0.252 0.000 1.196 186 D CA 0.455 54.059 54.000 -0.660 0.000 0.866 186 D CB 0.834 41.013 40.800 -1.034 0.000 1.101 186 D HN 0.504 nan 8.370 nan 0.000 0.476 187 G N 3.367 112.069 108.800 -0.164 0.000 3.515 187 G HA2 0.146 4.065 3.960 -0.067 0.000 0.288 187 G HA3 0.146 4.065 3.960 -0.067 0.000 0.288 187 G C 0.243 175.113 174.900 -0.051 0.000 1.012 187 G CA -0.753 44.306 45.100 -0.068 0.000 1.689 187 G HN 0.755 nan 8.290 nan 0.000 0.572 188 N N -0.100 118.566 118.700 -0.057 0.000 2.716 188 N HA -0.233 4.467 4.740 -0.067 0.000 0.250 188 N C 0.801 176.311 175.510 -0.001 0.000 1.033 188 N CA 0.892 53.928 53.050 -0.024 0.000 0.727 188 N CB -0.708 37.776 38.487 -0.006 0.000 0.950 188 N HN 0.666 nan 8.380 nan 0.000 0.541 189 S N -0.396 115.298 115.700 -0.011 0.000 2.730 189 S HA 0.481 4.911 4.470 -0.067 0.000 0.284 189 S C 0.431 175.109 174.600 0.129 0.000 1.153 189 S CA -0.414 57.826 58.200 0.067 0.000 0.995 189 S CB 1.609 64.867 63.200 0.096 0.000 1.058 189 S HN 0.223 nan 8.310 nan 0.000 0.552 190 D N -0.012 120.486 120.400 0.162 0.000 2.643 190 D HA 0.149 4.748 4.640 -0.067 0.000 0.244 190 D C -0.303 176.126 176.300 0.215 0.000 1.257 190 D CA -0.587 53.512 54.000 0.165 0.000 0.831 190 D CB -0.809 40.047 40.800 0.094 0.000 1.043 190 D HN 0.386 nan 8.370 nan 0.000 0.488 191 F N 1.956 122.042 119.950 0.225 0.000 2.529 191 F HA 0.393 4.880 4.527 -0.065 0.000 0.365 191 F C -0.077 175.820 175.800 0.161 0.000 1.102 191 F CA -0.204 57.930 58.000 0.224 0.000 1.271 191 F CB 0.744 39.952 39.000 0.347 0.000 1.120 191 F HN 0.156 nan 8.300 nan 0.000 0.579 192 A N 4.090 126.472 122.820 -0.730 0.000 2.455 192 A HA 0.851 5.131 4.320 -0.067 0.000 0.300 192 A C -0.287 176.742 177.584 -0.924 0.000 1.040 192 A CA 0.103 51.808 52.037 -0.554 0.000 0.697 192 A CB 1.240 20.104 19.000 -0.226 0.000 1.265 192 A HN 1.633 nan 8.150 nan 0.000 0.407 193 G N -0.226 108.308 108.800 -0.444 0.000 2.332 193 G HA2 0.488 4.408 3.960 -0.067 0.000 0.265 193 G HA3 0.488 4.408 3.960 -0.067 0.000 0.265 193 G C -0.725 174.200 174.900 0.041 0.000 1.329 193 G CA 0.084 45.039 45.100 -0.241 0.000 0.949 193 G HN 1.165 nan 8.290 nan 0.000 0.476 194 T N 1.197 115.776 114.554 0.041 0.000 2.855 194 T HA 0.724 5.033 4.350 -0.067 0.000 0.281 194 T C 0.161 174.713 174.700 -0.246 0.000 1.007 194 T CA -0.191 61.795 62.100 -0.189 0.000 1.009 194 T CB 1.380 70.073 68.868 -0.291 0.000 0.983 194 T HN 0.528 nan 8.240 nan 0.000 0.455 195 M N 2.354 121.497 119.600 -0.761 0.000 2.602 195 M HA 0.579 5.019 4.480 -0.067 0.000 0.312 195 M C -1.586 174.006 176.300 -1.179 0.000 1.181 195 M CA -0.852 53.910 55.300 -0.896 0.000 0.910 195 M CB 2.177 34.078 32.600 -1.166 0.000 1.723 195 M HN 0.667 nan 8.290 nan 0.000 0.459 196 Y N 1.106 121.019 120.300 -0.645 0.000 2.534 196 Y HA 0.700 5.209 4.550 -0.068 0.000 0.345 196 Y C -1.022 174.830 175.900 -0.080 0.000 1.031 196 Y CA -1.078 56.798 58.100 -0.372 0.000 1.022 196 Y CB 1.780 40.129 38.460 -0.184 0.000 1.292 196 Y HN 0.486 nan 8.280 nan 0.000 0.459 197 L N 2.357 123.637 121.223 0.096 0.000 2.354 197 L HA 0.677 4.977 4.340 -0.067 0.000 0.269 197 L C -1.200 175.780 176.870 0.183 0.000 1.005 197 L CA -0.607 54.331 54.840 0.164 0.000 0.819 197 L CB 2.212 44.229 42.059 -0.070 0.000 1.311 197 L HN 0.650 nan 8.230 nan 0.000 0.423 198 D N 0.402 121.010 120.400 0.346 0.000 2.599 198 D HA 0.266 4.866 4.640 -0.067 0.000 0.252 198 D C -0.878 175.634 176.300 0.352 0.000 1.232 198 D CA -0.503 53.756 54.000 0.432 0.000 0.819 198 D CB 1.570 42.591 40.800 0.368 0.000 1.401 198 D HN 0.551 nan 8.370 nan 0.000 0.429 199 N N 0.440 119.299 118.700 0.265 0.000 2.714 199 N HA -0.200 4.499 4.740 -0.067 0.000 0.253 199 N C -0.465 175.165 175.510 0.200 0.000 1.024 199 N CA 0.335 53.491 53.050 0.177 0.000 0.726 199 N CB -1.207 37.386 38.487 0.177 0.000 0.908 199 N HN 0.356 nan 8.380 nan 0.000 0.542 200 I N 1.293 121.968 120.570 0.175 0.000 2.452 200 I HA 0.192 4.322 4.170 -0.067 0.000 0.287 200 I C 0.934 177.135 176.117 0.140 0.000 1.079 200 I CA 0.186 61.606 61.300 0.201 0.000 1.387 200 I CB 0.290 38.357 38.000 0.113 0.000 1.404 200 I HN 0.259 nan 8.210 nan 0.000 0.522 201 R N 4.524 125.087 120.500 0.106 0.000 2.712 201 R HA 0.492 4.792 4.340 -0.067 0.000 0.272 201 R C -1.779 174.499 176.300 -0.036 0.000 1.032 201 R CA -0.929 55.197 56.100 0.043 0.000 0.874 201 R CB 0.971 31.342 30.300 0.119 0.000 1.256 201 R HN 0.128 nan 8.270 nan 0.000 0.468 202 F N 0.987 121.048 119.950 0.185 0.000 2.375 202 F HA 0.377 4.865 4.527 -0.064 0.000 0.333 202 F C 0.762 176.652 175.800 0.150 0.000 1.104 202 F CA 0.268 58.373 58.000 0.175 0.000 1.149 202 F CB 1.237 40.313 39.000 0.128 0.000 1.190 202 F HN 0.699 nan 8.300 nan 0.000 0.533 203 E N 0.000 120.425 120.200 0.375 0.000 2.725 203 E HA 0.000 4.310 4.350 -0.067 0.000 0.291 203 E CA 0.000 56.555 56.400 0.259 0.000 0.976 203 E CB 0.000 29.808 29.700 0.180 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440