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 3h4v_1_C DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXSAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNXXXX XXXXXXDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVXXXXX XXXEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.919 176.094 -0.292 0.000 1.182 6 V CA 0.000 62.151 62.300 -0.249 0.000 1.235 6 V CB 0.000 31.687 31.823 -0.226 0.000 1.184 7 P HA 0.442 nan 4.420 nan 0.000 0.272 7 P C -0.731 176.445 177.300 -0.206 0.000 1.223 7 P CA -0.078 62.825 63.100 -0.328 0.000 0.784 7 P CB 1.609 32.971 31.700 -0.564 0.000 0.923 8 V N 1.230 121.121 119.914 -0.037 0.000 2.495 8 V HA 0.597 4.722 4.120 0.009 0.000 0.298 8 V C 0.200 176.402 176.094 0.180 0.000 1.031 8 V CA -0.774 61.506 62.300 -0.033 0.000 0.871 8 V CB 1.458 33.230 31.823 -0.084 0.000 0.988 8 V HN 0.783 nan 8.190 nan 0.000 0.432 9 A N 4.903 127.800 122.820 0.128 0.000 2.288 9 A HA 0.794 5.119 4.320 0.009 0.000 0.320 9 A C -0.945 176.705 177.584 0.109 0.000 1.217 9 A CA -0.496 51.571 52.037 0.051 0.000 0.840 9 A CB 0.994 19.900 19.000 -0.157 0.000 1.179 9 A HN 0.792 nan 8.150 nan 0.000 0.504 10 L N 3.964 125.281 121.223 0.156 0.000 2.276 10 L HA 0.621 4.966 4.340 0.009 0.000 0.286 10 L C -0.803 176.130 176.870 0.105 0.000 1.061 10 L CA 0.052 54.992 54.840 0.166 0.000 0.807 10 L CB 1.302 43.486 42.059 0.209 0.000 1.177 10 L HN 0.369 nan 8.230 nan 0.000 0.429 11 V N 4.212 124.196 119.914 0.116 0.000 2.376 11 V HA 0.404 4.530 4.120 0.009 0.000 0.287 11 V C 0.252 176.436 176.094 0.151 0.000 1.015 11 V CA -0.476 61.881 62.300 0.095 0.000 0.834 11 V CB 1.504 33.373 31.823 0.076 0.000 1.001 11 V HN 0.892 nan 8.190 nan 0.000 0.428 12 T N 0.792 115.415 114.554 0.116 0.000 2.913 12 T HA 0.517 4.872 4.350 0.009 0.000 0.297 12 T C 1.092 175.951 174.700 0.265 0.000 1.029 12 T CA 0.434 62.639 62.100 0.175 0.000 1.104 12 T CB 1.320 70.146 68.868 -0.070 0.000 0.964 12 T HN 1.960 nan 8.240 nan 0.000 0.532 13 G N 1.181 110.258 108.800 0.461 0.000 2.246 13 G HA2 -0.061 3.904 3.960 0.009 0.000 0.273 13 G HA3 -0.061 3.904 3.960 0.009 0.000 0.273 13 G C 0.779 175.791 174.900 0.187 0.000 1.055 13 G CA 0.020 45.287 45.100 0.279 0.000 0.851 13 G HN 1.509 nan 8.290 nan 0.000 0.500 14 A N -0.838 122.096 122.820 0.189 0.000 2.169 14 A HA 0.609 4.934 4.320 0.009 0.000 0.212 14 A C 2.586 180.226 177.584 0.093 0.000 1.153 14 A CA 1.586 53.702 52.037 0.132 0.000 0.756 14 A CB -0.302 18.781 19.000 0.139 0.000 0.813 14 A HN 1.784 nan 8.150 nan 0.000 0.471 15 A N 0.193 123.069 122.820 0.094 0.000 1.933 15 A HA 0.016 4.341 4.320 0.009 0.000 0.218 15 A C 1.204 178.804 177.584 0.026 0.000 1.175 15 A CA 1.481 53.543 52.037 0.042 0.000 0.628 15 A CB -0.093 18.921 19.000 0.024 0.000 0.814 15 A HN 0.583 nan 8.150 nan 0.000 0.444 16 K N -3.256 117.168 120.400 0.042 0.000 2.399 16 K HA 0.666 4.991 4.320 0.009 0.000 0.260 16 K C 0.055 176.676 176.600 0.035 0.000 1.049 16 K CA -1.062 55.243 56.287 0.031 0.000 0.890 16 K CB 1.482 33.999 32.500 0.028 0.000 1.430 16 K HN 0.164 nan 8.250 nan 0.000 0.459 17 R N -0.664 119.851 120.500 0.025 0.000 3.934 17 R HA -0.293 4.052 4.340 0.009 0.000 0.384 17 R C 1.519 177.833 176.300 0.023 0.000 0.241 17 R CA 1.668 57.782 56.100 0.022 0.000 1.241 17 R CB -1.815 28.501 30.300 0.026 0.000 0.999 17 R HN 0.591 nan 8.270 nan 0.000 0.562 18 L N 0.097 121.334 121.223 0.024 0.000 2.131 18 L HA 0.007 4.352 4.340 0.009 0.000 0.206 18 L C 2.593 179.481 176.870 0.030 0.000 1.087 18 L CA 1.455 56.308 54.840 0.022 0.000 0.767 18 L CB -0.698 41.371 42.059 0.016 0.000 0.917 18 L HN 0.823 nan 8.230 nan 0.000 0.441 19 G N 0.568 109.394 108.800 0.043 0.000 2.469 19 G HA2 -0.329 3.636 3.960 0.009 0.000 0.219 19 G HA3 -0.329 3.636 3.960 0.009 0.000 0.219 19 G C 1.751 176.680 174.900 0.049 0.000 1.150 19 G CA 1.061 46.194 45.100 0.055 0.000 0.763 19 G HN 0.302 nan 8.290 nan 0.000 0.561 20 R N 0.160 120.685 120.500 0.042 0.000 2.070 20 R HA -0.056 4.289 4.340 0.009 0.000 0.233 20 R C 2.655 178.969 176.300 0.024 0.000 1.137 20 R CA 1.838 57.956 56.100 0.030 0.000 0.945 20 R CB -0.723 29.589 30.300 0.020 0.000 0.845 20 R HN 0.297 nan 8.270 nan 0.000 0.430 21 S N 0.004 115.717 115.700 0.022 0.000 2.420 21 S HA -0.115 4.361 4.470 0.009 0.000 0.237 21 S C 1.836 176.451 174.600 0.025 0.000 1.023 21 S CA 1.360 59.573 58.200 0.021 0.000 0.991 21 S CB -0.207 63.005 63.200 0.019 0.000 0.792 21 S HN 0.396 nan 8.310 nan 0.000 0.488 22 I N 0.988 121.572 120.570 0.023 0.000 2.277 22 I HA -0.056 4.120 4.170 0.009 0.000 0.243 22 I C 2.749 178.874 176.117 0.012 0.000 1.094 22 I CA 0.899 62.207 61.300 0.013 0.000 1.393 22 I CB -0.561 37.444 38.000 0.007 0.000 1.078 22 I HN 0.323 nan 8.210 nan 0.000 0.417 23 A N 0.577 123.413 122.820 0.027 0.000 1.917 23 A HA -0.275 4.050 4.320 0.009 0.000 0.219 23 A C 2.194 179.817 177.584 0.066 0.000 1.182 23 A CA 2.050 54.112 52.037 0.042 0.000 0.633 23 A CB -0.654 18.375 19.000 0.048 0.000 0.819 23 A HN 0.467 nan 8.150 nan 0.000 0.448 24 E N -1.147 119.083 120.200 0.050 0.000 2.107 24 E HA -0.055 4.301 4.350 0.009 0.000 0.191 24 E C 2.169 178.831 176.600 0.103 0.000 0.982 24 E CA 0.660 57.097 56.400 0.063 0.000 0.809 24 E CB -0.306 29.412 29.700 0.031 0.000 0.756 24 E HN 0.617 nan 8.360 nan 0.000 0.459 25 G N 0.843 109.684 108.800 0.068 0.000 2.403 25 G HA2 -0.188 3.778 3.960 0.009 0.000 0.216 25 G HA3 -0.188 3.778 3.960 0.009 0.000 0.216 25 G C 1.548 176.495 174.900 0.077 0.000 1.154 25 G CA 0.250 45.389 45.100 0.065 0.000 0.784 25 G HN 0.064 nan 8.290 nan 0.000 0.538 26 L N -0.603 120.650 121.223 0.050 0.000 2.072 26 L HA -0.039 4.306 4.340 0.009 0.000 0.205 26 L C 2.639 179.625 176.870 0.193 0.000 1.079 26 L CA 1.060 55.918 54.840 0.030 0.000 0.752 26 L CB -0.501 41.435 42.059 -0.205 0.000 0.906 26 L HN 0.272 nan 8.230 nan 0.000 0.436 27 H N 0.472 119.587 119.070 0.076 0.000 2.352 27 H HA -0.174 4.388 4.556 0.011 0.000 0.299 27 H C 2.031 177.399 175.328 0.066 0.000 1.097 27 H CA 1.603 57.696 56.048 0.074 0.000 1.311 27 H CB 0.358 30.147 29.762 0.046 0.000 1.377 27 H HN 0.344 nan 8.280 nan 0.000 0.504 28 A N 0.695 123.607 122.820 0.154 0.000 2.172 28 A HA -0.087 4.238 4.320 0.009 0.000 0.216 28 A C 1.915 179.521 177.584 0.037 0.000 1.154 28 A CA 1.104 53.193 52.037 0.085 0.000 0.701 28 A CB -0.046 19.011 19.000 0.096 0.000 0.789 28 A HN 0.367 nan 8.150 nan 0.000 0.465 29 E N -1.539 118.704 120.200 0.071 0.000 2.474 29 E HA 0.226 4.581 4.350 0.009 0.000 0.195 29 E C 1.205 177.782 176.600 -0.037 0.000 1.039 29 E CA 0.673 57.114 56.400 0.067 0.000 0.881 29 E CB 0.225 30.037 29.700 0.186 0.000 0.970 29 E HN 0.738 nan 8.360 nan 0.000 0.486 30 G N 0.639 109.379 108.800 -0.100 0.000 2.184 30 G HA2 -0.255 3.711 3.960 0.009 0.000 0.206 30 G HA3 -0.255 3.711 3.960 0.009 0.000 0.206 30 G C -0.087 174.644 174.900 -0.281 0.000 0.995 30 G CA -0.362 44.603 45.100 -0.226 0.000 0.651 30 G HN 0.190 nan 8.290 nan 0.000 0.511 31 Y N 1.474 121.652 120.300 -0.203 0.000 2.397 31 Y HA 0.512 5.065 4.550 0.005 0.000 0.335 31 Y C 1.115 176.852 175.900 -0.271 0.000 1.213 31 Y CA 0.425 58.401 58.100 -0.207 0.000 1.391 31 Y CB 0.903 39.288 38.460 -0.125 0.000 1.293 31 Y HN 0.445 nan 8.280 nan 0.000 0.557 32 A N 2.567 125.220 122.820 -0.279 0.000 2.388 32 A HA 0.596 4.922 4.320 0.009 0.000 0.257 32 A C -0.934 176.438 177.584 -0.354 0.000 1.095 32 A CA -0.515 51.203 52.037 -0.532 0.000 0.791 32 A CB 0.219 18.353 19.000 -1.444 0.000 1.029 32 A HN 0.524 nan 8.150 nan 0.000 0.489 33 V N 1.923 121.761 119.914 -0.127 0.000 2.443 33 V HA 0.234 4.360 4.120 0.009 0.000 0.293 33 V C -0.187 176.073 176.094 0.275 0.000 1.021 33 V CA -0.733 61.619 62.300 0.087 0.000 0.848 33 V CB 1.196 33.098 31.823 0.132 0.000 0.998 33 V HN 1.021 nan 8.190 nan 0.000 0.424 34 C N 7.600 127.092 119.300 0.321 0.000 2.416 34 C HA 0.528 4.994 4.460 0.009 0.000 0.355 34 C C 0.294 175.426 174.990 0.237 0.000 1.211 34 C CA -0.504 58.717 59.018 0.338 0.000 1.699 34 C CB -1.550 26.393 27.740 0.339 0.000 2.310 34 C HN 0.779 nan 8.230 nan 0.000 0.539 35 L N 8.197 129.549 121.223 0.216 0.000 2.268 35 L HA 0.335 4.681 4.340 0.009 0.000 0.289 35 L C 0.866 177.884 176.870 0.248 0.000 1.064 35 L CA -0.015 54.946 54.840 0.201 0.000 0.824 35 L CB -0.053 42.099 42.059 0.156 0.000 1.202 35 L HN 0.714 nan 8.230 nan 0.000 0.433 36 H N 4.813 123.978 119.070 0.159 0.000 2.511 36 H HA 0.356 4.917 4.556 0.009 0.000 0.346 36 H C -1.353 174.093 175.328 0.197 0.000 1.128 36 H CA -0.284 55.838 56.048 0.123 0.000 1.342 36 H CB 1.319 31.118 29.762 0.062 0.000 1.470 36 H HN 0.565 nan 8.280 nan 0.000 0.546 37 Y N 1.637 121.459 120.300 -0.797 0.000 2.625 37 Y HA 0.267 4.822 4.550 0.009 0.000 0.338 37 Y C 0.246 175.835 175.900 -0.517 0.000 1.123 37 Y CA -0.936 56.866 58.100 -0.497 0.000 1.046 37 Y CB 1.149 39.508 38.460 -0.168 0.000 1.299 37 Y HN 0.717 nan 8.280 nan 0.000 0.464 38 H N 0.625 119.566 119.070 -0.214 0.000 2.317 38 H HA 0.408 4.970 4.556 0.009 0.000 0.291 38 H C 0.853 176.238 175.328 0.095 0.000 0.999 38 H CA 0.208 56.182 56.048 -0.123 0.000 1.336 38 H CB 0.676 30.459 29.762 0.035 0.000 1.485 38 H HN 0.787 nan 8.280 nan 0.000 0.597 39 R N 0.133 120.618 120.500 -0.026 0.000 2.279 39 R HA 0.205 4.550 4.340 0.009 0.000 0.195 39 R C 0.716 177.060 176.300 0.073 0.000 0.905 39 R CA 0.243 56.304 56.100 -0.065 0.000 1.044 39 R CB 0.676 30.872 30.300 -0.173 0.000 1.056 39 R HN -0.003 nan 8.270 nan 0.000 0.535 40 S N 1.587 117.360 115.700 0.122 0.000 3.811 40 S HA 0.176 4.652 4.470 0.009 0.000 0.205 40 S C 1.096 175.543 174.600 -0.255 0.000 1.445 40 S CA -0.147 58.047 58.200 -0.011 0.000 1.097 40 S CB 0.663 63.872 63.200 0.015 0.000 1.350 40 S HN 0.351 nan 8.310 nan 0.000 0.471 41 A N 2.205 124.814 122.820 -0.352 0.000 1.883 41 A HA -0.079 4.246 4.320 0.009 0.000 0.217 41 A C 2.368 179.672 177.584 -0.466 0.000 1.186 41 A CA 1.769 53.347 52.037 -0.764 0.000 0.624 41 A CB -1.004 17.817 19.000 -0.298 0.000 0.822 41 A HN 0.688 nan 8.150 nan 0.000 0.444 42 A N -0.503 122.172 122.820 -0.241 0.000 1.902 42 A HA -0.165 4.160 4.320 0.009 0.000 0.217 42 A C 1.924 179.413 177.584 -0.158 0.000 1.181 42 A CA 2.016 53.957 52.037 -0.160 0.000 0.623 42 A CB -0.501 18.441 19.000 -0.097 0.000 0.818 42 A HN 0.552 nan 8.150 nan 0.000 0.443 43 E N -0.290 119.817 120.200 -0.155 0.000 2.107 43 E HA 0.065 4.421 4.350 0.009 0.000 0.191 43 E C 2.243 178.769 176.600 -0.124 0.000 0.982 43 E CA 1.102 57.436 56.400 -0.109 0.000 0.809 43 E CB -0.323 29.336 29.700 -0.069 0.000 0.756 43 E HN 0.583 nan 8.360 nan 0.000 0.459 44 A N 1.310 124.005 122.820 -0.208 0.000 1.873 44 A HA -0.192 4.134 4.320 0.009 0.000 0.215 44 A C 1.820 179.312 177.584 -0.154 0.000 1.186 44 A CA 1.502 53.427 52.037 -0.187 0.000 0.616 44 A CB -0.503 18.300 19.000 -0.328 0.000 0.823 44 A HN 0.152 nan 8.150 nan 0.000 0.442 45 N N 0.690 119.264 118.700 -0.211 0.000 2.166 45 N HA -0.128 4.618 4.740 0.009 0.000 0.186 45 N C 1.853 177.316 175.510 -0.078 0.000 1.019 45 N CA 1.567 54.541 53.050 -0.126 0.000 0.856 45 N CB -0.586 37.821 38.487 -0.134 0.000 0.993 45 N HN 0.485 nan 8.380 nan 0.000 0.426 46 A N 1.117 123.888 122.820 -0.082 0.000 1.898 46 A HA -0.073 4.253 4.320 0.009 0.000 0.216 46 A C 2.246 179.801 177.584 -0.049 0.000 1.181 46 A CA 0.913 52.916 52.037 -0.057 0.000 0.620 46 A CB -0.626 18.341 19.000 -0.054 0.000 0.819 46 A HN 0.240 nan 8.150 nan 0.000 0.442 47 L N -0.370 120.821 121.223 -0.053 0.000 2.056 47 L HA -0.067 4.279 4.340 0.009 0.000 0.207 47 L C 2.496 179.336 176.870 -0.050 0.000 1.078 47 L CA 2.581 57.393 54.840 -0.047 0.000 0.749 47 L CB -0.877 41.161 42.059 -0.035 0.000 0.901 47 L HN 0.305 nan 8.230 nan 0.000 0.433 48 S N -0.600 115.081 115.700 -0.031 0.000 2.370 48 S HA -0.231 4.245 4.470 0.009 0.000 0.226 48 S C 2.181 176.775 174.600 -0.010 0.000 1.033 48 S CA 1.390 59.585 58.200 -0.008 0.000 1.011 48 S CB -0.573 62.632 63.200 0.009 0.000 0.852 48 S HN 0.708 nan 8.310 nan 0.000 0.457 49 A N 0.323 123.133 122.820 -0.018 0.000 1.908 49 A HA -0.114 4.212 4.320 0.009 0.000 0.218 49 A C 2.382 179.956 177.584 -0.017 0.000 1.181 49 A CA 2.420 54.450 52.037 -0.011 0.000 0.627 49 A CB -1.569 17.421 19.000 -0.017 0.000 0.818 49 A HN 0.590 nan 8.150 nan 0.000 0.445 50 T N 0.289 114.820 114.554 -0.038 0.000 2.777 50 T HA -0.042 4.314 4.350 0.009 0.000 0.266 50 T C 1.794 176.448 174.700 -0.077 0.000 1.040 50 T CA 1.433 63.505 62.100 -0.047 0.000 1.141 50 T CB -0.313 68.522 68.868 -0.055 0.000 0.868 50 T HN 0.374 nan 8.240 nan 0.000 0.444 51 L N 0.915 122.053 121.223 -0.142 0.000 2.109 51 L HA -0.017 4.329 4.340 0.009 0.000 0.207 51 L C 2.555 179.405 176.870 -0.034 0.000 1.086 51 L CA 0.840 55.490 54.840 -0.316 0.000 0.760 51 L CB -0.535 41.206 42.059 -0.531 0.000 0.910 51 L HN 0.211 nan 8.230 nan 0.000 0.437 52 N N 0.492 119.211 118.700 0.032 0.000 2.244 52 N HA -0.112 4.634 4.740 0.009 0.000 0.183 52 N C 1.893 177.453 175.510 0.083 0.000 1.016 52 N CA 1.391 54.501 53.050 0.100 0.000 0.866 52 N CB -0.053 38.489 38.487 0.092 0.000 0.980 52 N HN 0.276 nan 8.380 nan 0.000 0.430 53 A N 1.874 124.722 122.820 0.048 0.000 1.902 53 A HA -0.108 4.218 4.320 0.009 0.000 0.217 53 A C 2.187 179.806 177.584 0.058 0.000 1.181 53 A CA 1.052 53.115 52.037 0.043 0.000 0.623 53 A CB -0.292 18.721 19.000 0.023 0.000 0.818 53 A HN 0.246 nan 8.150 nan 0.000 0.443 54 R N -1.587 118.957 120.500 0.074 0.000 2.148 54 R HA 0.078 4.423 4.340 0.009 0.000 0.223 54 R C 0.639 177.021 176.300 0.136 0.000 1.088 54 R CA 0.934 57.098 56.100 0.107 0.000 0.985 54 R CB 0.011 30.401 30.300 0.149 0.000 0.880 54 R HN 0.386 nan 8.270 nan 0.000 0.451 55 R N 0.660 121.262 120.500 0.169 0.000 2.772 55 R HA 0.227 4.573 4.340 0.009 0.000 0.288 55 R C -2.889 173.506 176.300 0.160 0.000 1.365 55 R CA -1.705 54.483 56.100 0.147 0.000 1.023 55 R CB 1.565 31.941 30.300 0.128 0.000 1.261 55 R HN -0.161 nan 8.270 nan 0.000 0.422 56 P HA -0.061 nan 4.420 nan 0.000 0.264 56 P C -0.446 176.967 177.300 0.189 0.000 1.179 56 P CA 0.567 63.747 63.100 0.132 0.000 0.763 56 P CB 0.443 32.201 31.700 0.097 0.000 0.806 57 N N 1.216 120.055 118.700 0.231 0.000 2.721 57 N HA -0.202 4.544 4.740 0.009 0.000 0.249 57 N C 0.036 175.877 175.510 0.552 0.000 1.072 57 N CA 1.214 54.488 53.050 0.374 0.000 0.710 57 N CB -1.467 37.234 38.487 0.357 0.000 0.993 57 N HN 0.342 nan 8.380 nan 0.000 0.547 58 S N -2.118 113.833 115.700 0.418 0.000 2.602 58 S HA 0.701 5.176 4.470 0.009 0.000 0.240 58 S C 0.256 175.094 174.600 0.397 0.000 0.992 58 S CA 0.210 58.614 58.200 0.339 0.000 0.971 58 S CB 0.691 64.052 63.200 0.267 0.000 0.855 58 S HN 0.826 nan 8.310 nan 0.000 0.481 59 A N 1.235 124.385 122.820 0.549 0.000 2.594 59 A HA 0.725 5.051 4.320 0.009 0.000 0.296 59 A C -0.974 176.798 177.584 0.314 0.000 1.056 59 A CA -0.965 51.337 52.037 0.442 0.000 0.693 59 A CB 0.754 19.875 19.000 0.202 0.000 1.278 59 A HN 0.952 nan 8.150 nan 0.000 0.408 60 I N -1.302 119.412 120.570 0.241 0.000 3.095 60 I HA 0.943 5.119 4.170 0.009 0.000 0.310 60 I C -0.347 175.817 176.117 0.078 0.000 1.196 60 I CA -0.730 60.565 61.300 -0.009 0.000 0.985 60 I CB 2.507 40.291 38.000 -0.360 0.000 1.250 60 I HN 0.746 nan 8.210 nan 0.000 0.446 61 T N 1.068 115.661 114.554 0.065 0.000 2.863 61 T HA 0.804 5.160 4.350 0.009 0.000 0.285 61 T C -0.534 174.269 174.700 0.171 0.000 1.009 61 T CA -0.658 61.546 62.100 0.173 0.000 0.989 61 T CB 1.658 70.651 68.868 0.208 0.000 1.004 61 T HN 0.995 nan 8.240 nan 0.000 0.455 62 V N 0.286 120.299 119.914 0.164 0.000 2.686 62 V HA 0.684 4.810 4.120 0.009 0.000 0.306 62 V C -0.756 175.201 176.094 -0.228 0.000 1.065 62 V CA -0.949 61.372 62.300 0.035 0.000 0.894 62 V CB 1.712 33.584 31.823 0.082 0.000 1.004 62 V HN 1.025 nan 8.190 nan 0.000 0.424 63 Q N 2.405 121.976 119.800 -0.382 0.000 2.282 63 Q HA 0.855 5.201 4.340 0.009 0.000 0.260 63 Q C -0.790 175.065 176.000 -0.241 0.000 0.964 63 Q CA -0.234 55.109 55.803 -0.767 0.000 0.880 63 Q CB 1.966 30.246 28.738 -0.763 0.000 1.286 63 Q HN 1.404 nan 8.270 nan 0.000 0.445 64 A N 3.462 126.201 122.820 -0.135 0.000 2.532 64 A HA 0.278 4.603 4.320 0.009 0.000 0.296 64 A C -1.420 176.215 177.584 0.086 0.000 1.058 64 A CA -0.762 51.322 52.037 0.077 0.000 0.729 64 A CB 1.203 20.285 19.000 0.137 0.000 1.285 64 A HN 0.685 nan 8.150 nan 0.000 0.396 65 D N 1.924 122.268 120.400 -0.093 0.000 2.371 65 D HA 0.298 4.943 4.640 0.009 0.000 0.256 65 D C 0.521 176.732 176.300 -0.147 0.000 1.193 65 D CA 0.182 53.944 54.000 -0.397 0.000 0.881 65 D CB 0.619 41.262 40.800 -0.261 0.000 1.143 65 D HN 0.418 nan 8.370 nan 0.000 0.473 66 L N 2.488 123.632 121.223 -0.132 0.000 2.667 66 L HA 0.109 4.455 4.340 0.009 0.000 0.232 66 L C 1.133 178.019 176.870 0.028 0.000 1.138 66 L CA -0.249 54.579 54.840 -0.020 0.000 0.921 66 L CB 0.036 42.085 42.059 -0.016 0.000 1.180 66 L HN 0.256 nan 8.230 nan 0.000 0.487 67 S N 0.614 116.316 115.700 0.003 0.000 2.572 67 S HA -0.024 4.452 4.470 0.009 0.000 0.279 67 S C 0.716 175.370 174.600 0.090 0.000 1.341 67 S CA -0.389 57.848 58.200 0.062 0.000 1.043 67 S CB 0.538 63.773 63.200 0.058 0.000 0.887 67 S HN 0.329 nan 8.310 nan 0.000 0.516 68 N N 3.030 121.803 118.700 0.121 0.000 3.210 68 N HA 0.155 4.900 4.740 0.009 0.000 0.314 68 N C -0.315 175.261 175.510 0.109 0.000 1.291 68 N CA -0.148 52.985 53.050 0.139 0.000 1.202 68 N CB -0.773 37.800 38.487 0.144 0.000 1.475 68 N HN 0.505 nan 8.380 nan 0.000 0.554 69 V N -2.556 117.411 119.914 0.089 0.000 3.158 69 V HA 0.962 5.088 4.120 0.009 0.000 0.315 69 V C 0.082 176.209 176.094 0.056 0.000 1.148 69 V CA -1.399 60.942 62.300 0.069 0.000 1.042 69 V CB 1.115 32.975 31.823 0.063 0.000 1.101 69 V HN 0.165 nan 8.190 nan 0.000 0.448 70 A N 0.867 123.714 122.820 0.045 0.000 2.306 70 A HA 0.981 5.307 4.320 0.009 0.000 0.330 70 A C 0.163 177.766 177.584 0.031 0.000 1.146 70 A CA 0.155 52.212 52.037 0.033 0.000 0.827 70 A CB 1.111 20.128 19.000 0.028 0.000 1.178 70 A HN 1.867 nan 8.150 nan 0.000 0.490 71 T N -2.371 112.198 114.554 0.024 0.000 2.787 71 T HA 0.714 5.069 4.350 0.009 0.000 0.297 71 T C 0.028 174.739 174.700 0.019 0.000 1.221 71 T CA -0.083 62.033 62.100 0.027 0.000 1.006 71 T CB 0.615 69.500 68.868 0.029 0.000 1.328 71 T HN 2.482 nan 8.240 nan 0.000 0.509 72 A N 1.887 124.720 122.820 0.021 0.000 1.871 72 A HA 0.181 4.506 4.320 0.009 0.000 0.339 72 A C -2.394 175.195 177.584 0.008 0.000 0.797 72 A CA 0.240 52.287 52.037 0.016 0.000 1.529 72 A CB -1.746 17.265 19.000 0.020 0.000 0.619 72 A HN 0.800 nan 8.150 nan 0.000 0.204 81 A N 0.743 123.562 122.820 -0.001 0.000 2.450 81 A HA 0.586 4.912 4.320 0.009 0.000 0.300 81 A C -3.402 174.183 177.584 0.001 0.000 0.936 81 A CA -0.737 51.300 52.037 0.001 0.000 0.570 81 A CB -0.980 18.020 19.000 -0.000 0.000 1.440 81 A HN 0.135 nan 8.150 nan 0.000 0.490 82 P HA 0.395 nan 4.420 nan 0.000 0.268 82 P C -0.544 176.756 177.300 0.001 0.000 1.205 82 P CA -0.113 62.990 63.100 0.006 0.000 0.771 82 P CB 0.588 32.294 31.700 0.010 0.000 0.858 83 V N 3.391 123.304 119.914 -0.002 0.000 2.406 83 V HA 0.223 4.349 4.120 0.009 0.000 0.272 83 V C 1.014 177.102 176.094 -0.009 0.000 1.043 83 V CA -0.259 62.033 62.300 -0.013 0.000 0.915 83 V CB 0.708 32.519 31.823 -0.019 0.000 0.988 83 V HN 0.711 nan 8.190 nan 0.000 0.466 84 T N 2.600 117.145 114.554 -0.016 0.000 2.849 84 T HA 0.300 4.656 4.350 0.009 0.000 0.284 84 T C 1.063 175.748 174.700 -0.025 0.000 1.004 84 T CA -0.454 61.642 62.100 -0.006 0.000 1.021 84 T CB 1.081 69.948 68.868 -0.001 0.000 1.013 84 T HN 0.340 nan 8.240 nan 0.000 0.527 85 L N 1.098 122.331 121.223 0.017 0.000 2.012 85 L HA 0.035 4.381 4.340 0.009 0.000 0.210 85 L C 2.148 178.985 176.870 -0.055 0.000 1.073 85 L CA 1.867 56.737 54.840 0.050 0.000 0.748 85 L CB -1.526 40.653 42.059 0.200 0.000 0.891 85 L HN 0.817 nan 8.230 nan 0.000 0.431 86 F N 0.270 119.931 119.950 -0.482 0.000 2.087 86 F HA -0.300 4.233 4.527 0.009 0.000 0.299 86 F C 2.310 177.898 175.800 -0.353 0.000 1.100 86 F CA 2.433 59.936 58.000 -0.829 0.000 1.226 86 F CB -1.052 37.224 39.000 -1.207 0.000 0.983 86 F HN 0.146 nan 8.300 nan 0.000 0.479 87 T N 1.110 115.379 114.554 -0.474 0.000 2.674 87 T HA -0.180 4.175 4.350 0.009 0.000 0.265 87 T C 2.040 176.554 174.700 -0.310 0.000 1.039 87 T CA 1.720 63.560 62.100 -0.433 0.000 1.150 87 T CB -0.303 68.444 68.868 -0.201 0.000 0.864 87 T HN 0.278 nan 8.240 nan 0.000 0.427 88 R N 0.284 120.673 120.500 -0.185 0.000 2.105 88 R HA -0.089 4.256 4.340 0.009 0.000 0.239 88 R C 2.745 178.977 176.300 -0.115 0.000 1.135 88 R CA 1.391 57.423 56.100 -0.112 0.000 0.967 88 R CB -0.989 29.278 30.300 -0.054 0.000 0.861 88 R HN 0.406 nan 8.270 nan 0.000 0.442 89 C N 0.176 119.390 119.300 -0.144 0.000 2.453 89 C HA -0.040 4.425 4.460 0.009 0.000 0.277 89 C C 3.016 177.914 174.990 -0.153 0.000 1.262 89 C CA 0.734 59.692 59.018 -0.099 0.000 1.718 89 C CB -0.989 26.763 27.740 0.019 0.000 2.031 89 C HN 0.596 nan 8.230 nan 0.000 0.480 90 A N 0.675 123.282 122.820 -0.354 0.000 1.908 90 A HA -0.225 4.100 4.320 0.009 0.000 0.218 90 A C 1.979 179.470 177.584 -0.155 0.000 1.181 90 A CA 1.780 53.622 52.037 -0.325 0.000 0.627 90 A CB -0.642 18.011 19.000 -0.577 0.000 0.818 90 A HN 0.722 nan 8.150 nan 0.000 0.445 91 E N -0.303 119.808 120.200 -0.147 0.000 2.209 91 E HA -0.143 4.213 4.350 0.009 0.000 0.196 91 E C 1.875 178.472 176.600 -0.005 0.000 0.993 91 E CA 0.834 57.194 56.400 -0.067 0.000 0.819 91 E CB -0.243 29.416 29.700 -0.069 0.000 0.745 91 E HN 0.624 nan 8.360 nan 0.000 0.477 92 L N 0.199 121.423 121.223 0.001 0.000 2.044 92 L HA -0.146 4.200 4.340 0.009 0.000 0.205 92 L C 2.401 179.339 176.870 0.113 0.000 1.075 92 L CA 0.794 55.668 54.840 0.056 0.000 0.747 92 L CB -0.218 41.862 42.059 0.034 0.000 0.903 92 L HN 0.075 nan 8.230 nan 0.000 0.435 93 V N -0.087 119.899 119.914 0.120 0.000 2.379 93 V HA -0.211 3.915 4.120 0.009 0.000 0.245 93 V C 2.710 178.965 176.094 0.267 0.000 1.044 93 V CA 1.554 63.984 62.300 0.218 0.000 1.036 93 V CB -0.706 31.243 31.823 0.211 0.000 0.664 93 V HN 0.455 nan 8.190 nan 0.000 0.453 94 A N 0.239 123.146 122.820 0.145 0.000 1.940 94 A HA -0.163 4.163 4.320 0.009 0.000 0.219 94 A C 2.427 180.115 177.584 0.173 0.000 1.176 94 A CA 2.062 54.180 52.037 0.135 0.000 0.631 94 A CB -0.758 18.259 19.000 0.029 0.000 0.814 94 A HN 0.580 nan 8.150 nan 0.000 0.446 95 A N -1.109 121.790 122.820 0.132 0.000 1.978 95 A HA -0.194 4.131 4.320 0.009 0.000 0.220 95 A C 2.264 179.938 177.584 0.149 0.000 1.170 95 A CA 1.767 53.868 52.037 0.107 0.000 0.636 95 A CB -1.189 17.856 19.000 0.075 0.000 0.810 95 A HN 0.618 nan 8.150 nan 0.000 0.448 96 C N -2.556 116.881 119.300 0.229 0.000 2.457 96 C HA -0.005 4.460 4.460 0.009 0.000 0.278 96 C C 2.452 177.563 174.990 0.202 0.000 1.309 96 C CA 0.748 59.928 59.018 0.271 0.000 1.735 96 C CB -1.546 26.343 27.740 0.248 0.000 1.992 96 C HN 0.713 nan 8.230 nan 0.000 0.493 97 Y N 1.215 121.607 120.300 0.152 0.000 2.220 97 Y HA -0.151 4.406 4.550 0.011 0.000 0.291 97 Y C 2.814 178.767 175.900 0.088 0.000 1.129 97 Y CA 1.915 60.083 58.100 0.114 0.000 1.161 97 Y CB -1.032 37.464 38.460 0.060 0.000 0.997 97 Y HN 0.234 nan 8.280 nan 0.000 0.522 98 T N -1.519 113.160 114.554 0.209 0.000 2.720 98 T HA -0.273 4.083 4.350 0.009 0.000 0.268 98 T C 1.541 176.261 174.700 0.033 0.000 1.037 98 T CA 2.165 64.326 62.100 0.102 0.000 1.144 98 T CB -0.429 68.485 68.868 0.077 0.000 0.864 98 T HN 0.465 nan 8.240 nan 0.000 0.444 99 H N -1.492 117.519 119.070 -0.099 0.000 2.431 99 H HA 0.076 4.637 4.556 0.008 0.000 0.295 99 H C 1.152 176.292 175.328 -0.312 0.000 1.038 99 H CA 1.026 56.878 56.048 -0.327 0.000 1.360 99 H CB 0.245 29.614 29.762 -0.654 0.000 1.433 99 H HN 0.321 nan 8.280 nan 0.000 0.536 100 W N -0.623 120.715 121.300 0.062 0.000 2.534 100 W HA 0.375 5.045 4.660 0.016 0.000 0.339 100 W C 0.938 177.428 176.519 -0.048 0.000 0.961 100 W CA 0.597 57.941 57.345 -0.002 0.000 1.545 100 W CB 0.221 29.712 29.460 0.052 0.000 1.104 100 W HN 0.425 nan 8.180 nan 0.000 0.538 101 G N 2.862 111.748 108.800 0.143 0.000 2.179 101 G HA2 -0.311 3.654 3.960 0.009 0.000 0.257 101 G HA3 -0.311 3.654 3.960 0.009 0.000 0.257 101 G C 0.259 175.101 174.900 -0.097 0.000 1.010 101 G CA 0.986 46.138 45.100 0.088 0.000 0.736 101 G HN 0.372 nan 8.290 nan 0.000 0.513 102 R N -2.672 117.598 120.500 -0.383 0.000 2.741 102 R HA 0.655 5.001 4.340 0.009 0.000 0.276 102 R C -1.648 174.227 176.300 -0.707 0.000 1.028 102 R CA -0.451 55.226 56.100 -0.704 0.000 0.865 102 R CB 0.805 30.967 30.300 -0.229 0.000 1.268 102 R HN 0.754 nan 8.270 nan 0.000 0.475 103 C N 1.650 120.617 119.300 -0.554 0.000 2.887 103 C HA 0.388 4.854 4.460 0.009 0.000 0.379 103 C C -0.291 174.745 174.990 0.078 0.000 1.064 103 C CA -0.386 58.547 59.018 -0.142 0.000 1.282 103 C CB 0.790 28.503 27.740 -0.045 0.000 1.749 103 C HN 0.952 nan 8.230 nan 0.000 0.489 104 D N 2.117 122.657 120.400 0.234 0.000 2.380 104 D HA 0.152 4.798 4.640 0.009 0.000 0.212 104 D C 0.219 176.863 176.300 0.573 0.000 1.021 104 D CA 0.776 54.967 54.000 0.318 0.000 0.884 104 D CB 1.092 41.936 40.800 0.073 0.000 1.001 104 D HN 0.362 nan 8.370 nan 0.000 0.506 105 V N 1.847 122.029 119.914 0.447 0.000 2.656 105 V HA 0.358 4.483 4.120 0.009 0.000 0.307 105 V C -1.025 175.191 176.094 0.203 0.000 1.051 105 V CA -0.857 61.580 62.300 0.228 0.000 0.893 105 V CB 2.820 34.609 31.823 -0.057 0.000 0.999 105 V HN -0.027 nan 8.190 nan 0.000 0.426 106 L N 6.089 127.268 121.223 -0.074 0.000 2.381 106 L HA 0.785 5.131 4.340 0.009 0.000 0.274 106 L C -0.931 175.860 176.870 -0.131 0.000 0.988 106 L CA -0.154 54.612 54.840 -0.123 0.000 0.824 106 L CB 2.051 43.891 42.059 -0.365 0.000 1.263 106 L HN 0.408 nan 8.230 nan 0.000 0.410 107 V N 4.961 124.838 119.914 -0.062 0.000 2.350 107 V HA 0.454 4.579 4.120 0.009 0.000 0.285 107 V C -0.237 175.840 176.094 -0.029 0.000 1.014 107 V CA -0.715 61.554 62.300 -0.052 0.000 0.831 107 V CB 1.232 33.033 31.823 -0.037 0.000 1.000 107 V HN 0.721 nan 8.190 nan 0.000 0.433 108 N N 3.952 122.628 118.700 -0.040 0.000 2.555 108 N HA 0.111 4.856 4.740 0.009 0.000 0.244 108 N C 0.682 176.193 175.510 0.001 0.000 1.114 108 N CA 0.148 53.185 53.050 -0.022 0.000 0.963 108 N CB 0.919 39.388 38.487 -0.030 0.000 1.276 108 N HN 0.797 nan 8.380 nan 0.000 0.510 109 N N 1.385 120.100 118.700 0.024 0.000 2.516 109 N HA 0.070 4.815 4.740 0.009 0.000 0.197 109 N C 0.202 175.755 175.510 0.072 0.000 1.064 109 N CA -0.163 52.914 53.050 0.044 0.000 0.866 109 N CB 0.267 38.785 38.487 0.052 0.000 1.255 109 N HN 0.374 nan 8.380 nan 0.000 0.447 110 A N 0.298 123.175 122.820 0.095 0.000 2.540 110 A HA 0.411 4.736 4.320 0.009 0.000 0.239 110 A C 0.006 177.662 177.584 0.119 0.000 1.061 110 A CA 0.583 52.704 52.037 0.139 0.000 0.758 110 A CB -0.152 18.963 19.000 0.191 0.000 0.991 110 A HN 0.360 nan 8.150 nan 0.000 0.502 111 S N 1.506 117.295 115.700 0.149 0.000 2.561 111 S HA 0.447 4.923 4.470 0.009 0.000 0.292 111 S C -0.439 174.283 174.600 0.205 0.000 1.107 111 S CA -0.064 58.230 58.200 0.157 0.000 0.969 111 S CB 0.094 63.386 63.200 0.153 0.000 1.150 111 S HN 1.700 nan 8.310 nan 0.000 0.451 112 S N 3.505 119.322 115.700 0.195 0.000 2.592 112 S HA 0.794 5.270 4.470 0.009 0.000 0.271 112 S C -0.610 174.112 174.600 0.204 0.000 1.326 112 S CA -0.560 57.764 58.200 0.208 0.000 1.024 112 S CB 0.834 64.144 63.200 0.184 0.000 0.921 112 S HN 1.246 nan 8.310 nan 0.000 0.527 113 F N 2.933 122.864 119.950 -0.032 0.000 3.152 113 F HA 0.524 5.057 4.527 0.011 0.000 0.367 113 F C -1.727 174.115 175.800 0.070 0.000 1.272 113 F CA -0.716 57.216 58.000 -0.114 0.000 1.172 113 F CB 0.527 39.420 39.000 -0.180 0.000 1.552 113 F HN 0.793 nan 8.300 nan 0.000 0.616 114 Y N 3.009 123.122 120.300 -0.311 0.000 2.713 114 Y HA 0.801 5.357 4.550 0.009 0.000 0.335 114 Y C -3.288 172.147 175.900 -0.775 0.000 1.222 114 Y CA -3.364 54.461 58.100 -0.459 0.000 1.061 114 Y CB 0.342 38.672 38.460 -0.217 0.000 1.314 114 Y HN 0.207 nan 8.280 nan 0.000 0.453 115 P HA 0.201 nan 4.420 nan 0.000 0.268 115 P C -0.403 176.682 177.300 -0.358 0.000 1.204 115 P CA 0.022 62.569 63.100 -0.920 0.000 0.768 115 P CB 0.674 31.996 31.700 -0.629 0.000 0.842 116 T N 0.290 114.659 114.554 -0.307 0.000 3.241 116 T HA 0.450 4.806 4.350 0.009 0.000 0.387 116 T C -2.728 171.915 174.700 -0.095 0.000 1.451 116 T CA -2.465 59.561 62.100 -0.124 0.000 1.363 116 T CB -0.117 68.709 68.868 -0.070 0.000 1.074 116 T HN 0.059 nan 8.240 nan 0.000 0.598 117 P HA 0.288 nan 4.420 nan 0.000 0.271 117 P C 0.687 177.972 177.300 -0.024 0.000 1.216 117 P CA -0.593 62.474 63.100 -0.056 0.000 0.776 117 P CB 0.942 32.610 31.700 -0.054 0.000 0.881 118 L N 1.360 122.577 121.223 -0.009 0.000 2.307 118 L HA 0.118 4.463 4.340 0.009 0.000 0.211 118 L C 0.724 177.594 176.870 -0.000 0.000 1.099 118 L CA 0.761 55.602 54.840 0.001 0.000 0.816 118 L CB -0.117 41.947 42.059 0.009 0.000 0.952 118 L HN 0.284 nan 8.230 nan 0.000 0.455 119 L N -0.309 120.913 121.223 -0.002 0.000 2.353 119 L HA 0.323 4.668 4.340 0.009 0.000 0.270 119 L C 0.909 177.776 176.870 -0.005 0.000 1.003 119 L CA -0.538 54.301 54.840 -0.001 0.000 0.862 119 L CB 1.538 43.599 42.059 0.003 0.000 1.221 119 L HN 0.050 nan 8.230 nan 0.000 0.430 120 R N 1.687 122.184 120.500 -0.006 0.000 2.335 120 R HA -0.321 4.024 4.340 0.009 0.000 0.202 120 R C 0.411 176.705 176.300 -0.010 0.000 1.086 120 R CA 2.203 58.298 56.100 -0.009 0.000 0.622 120 R CB -0.599 29.698 30.300 -0.005 0.000 0.875 120 R HN 0.814 nan 8.270 nan 0.000 0.316 133 R N 0.143 120.651 120.500 0.013 0.000 1.478 133 R HA -0.341 4.005 4.340 0.009 0.000 0.042 133 R C 1.513 177.828 176.300 0.024 0.000 0.955 133 R CA 2.662 58.773 56.100 0.018 0.000 1.937 133 R CB -1.578 28.731 30.300 0.014 0.000 0.236 133 R HN 0.646 nan 8.270 nan 0.000 0.725 134 E N 0.778 120.991 120.200 0.021 0.000 2.026 134 E HA -0.203 4.153 4.350 0.009 0.000 0.206 134 E C 1.906 178.525 176.600 0.031 0.000 1.028 134 E CA 1.938 58.353 56.400 0.025 0.000 0.845 134 E CB -0.397 29.314 29.700 0.018 0.000 0.772 134 E HN 0.623 nan 8.360 nan 0.000 0.462 135 A N 0.565 123.397 122.820 0.020 0.000 2.023 135 A HA -0.321 4.004 4.320 0.009 0.000 0.223 135 A C 2.169 179.781 177.584 0.046 0.000 1.180 135 A CA 2.422 54.469 52.037 0.018 0.000 0.659 135 A CB -0.567 18.430 19.000 -0.004 0.000 0.817 135 A HN 0.310 nan 8.150 nan 0.000 0.466 136 M N -1.179 118.448 119.600 0.046 0.000 2.325 136 M HA 0.104 4.590 4.480 0.009 0.000 0.265 136 M C 1.662 178.009 176.300 0.078 0.000 1.094 136 M CA 1.799 57.135 55.300 0.060 0.000 1.161 136 M CB -0.164 32.461 32.600 0.043 0.000 1.358 136 M HN 0.433 nan 8.290 nan 0.000 0.446 137 E N -1.304 118.935 120.200 0.066 0.000 2.274 137 E HA -0.097 4.259 4.350 0.009 0.000 0.194 137 E C 1.600 178.252 176.600 0.086 0.000 0.996 137 E CA 1.357 57.800 56.400 0.072 0.000 0.840 137 E CB 0.051 29.782 29.700 0.052 0.000 0.772 137 E HN 0.461 nan 8.360 nan 0.000 0.491 138 T N 0.149 114.755 114.554 0.087 0.000 2.812 138 T HA -0.062 4.294 4.350 0.009 0.000 0.264 138 T C 1.891 176.683 174.700 0.154 0.000 1.042 138 T CA 1.013 63.176 62.100 0.105 0.000 1.140 138 T CB -0.092 68.825 68.868 0.082 0.000 0.870 138 T HN 0.231 nan 8.240 nan 0.000 0.445 139 A N 1.142 124.066 122.820 0.174 0.000 1.877 139 A HA -0.116 4.210 4.320 0.009 0.000 0.216 139 A C 2.525 180.208 177.584 0.165 0.000 1.186 139 A CA 2.143 54.330 52.037 0.250 0.000 0.620 139 A CB -1.276 17.883 19.000 0.265 0.000 0.822 139 A HN 0.456 nan 8.150 nan 0.000 0.443 140 T N 0.318 114.968 114.554 0.159 0.000 2.720 140 T HA -0.070 4.285 4.350 0.009 0.000 0.268 140 T C 2.149 177.007 174.700 0.263 0.000 1.037 140 T CA 1.759 63.996 62.100 0.228 0.000 1.144 140 T CB -0.407 68.588 68.868 0.213 0.000 0.864 140 T HN 0.598 nan 8.240 nan 0.000 0.444 141 A N 1.040 123.972 122.820 0.186 0.000 1.968 141 A HA -0.047 4.279 4.320 0.009 0.000 0.217 141 A C 2.083 179.764 177.584 0.162 0.000 1.169 141 A CA 1.736 53.873 52.037 0.167 0.000 0.638 141 A CB -0.520 18.555 19.000 0.125 0.000 0.812 141 A HN 0.487 nan 8.150 nan 0.000 0.446 142 D N -0.292 120.204 120.400 0.160 0.000 2.120 142 D HA -0.039 4.607 4.640 0.009 0.000 0.202 142 D C 1.816 178.178 176.300 0.104 0.000 0.972 142 D CA 1.069 55.163 54.000 0.156 0.000 0.837 142 D CB -0.120 40.824 40.800 0.239 0.000 0.989 142 D HN 0.374 nan 8.370 nan 0.000 0.469 143 L N -0.898 120.342 121.223 0.028 0.000 2.095 143 L HA 0.018 4.364 4.340 0.009 0.000 0.204 143 L C 2.134 178.943 176.870 -0.102 0.000 1.080 143 L CA 0.408 55.183 54.840 -0.109 0.000 0.759 143 L CB -0.350 41.538 42.059 -0.284 0.000 0.914 143 L HN 0.017 nan 8.230 nan 0.000 0.439 144 F N 0.444 120.395 119.950 0.001 0.000 2.234 144 F HA -0.080 4.453 4.527 0.009 0.000 0.299 144 F C 2.385 178.183 175.800 -0.003 0.000 1.087 144 F CA 1.296 59.288 58.000 -0.013 0.000 1.340 144 F CB -1.026 37.964 39.000 -0.017 0.000 1.031 144 F HN -0.001 nan 8.300 nan 0.000 0.500 145 G N -0.549 108.380 108.800 0.215 0.000 2.434 145 G HA2 -0.247 3.718 3.960 0.009 0.000 0.214 145 G HA3 -0.247 3.718 3.960 0.009 0.000 0.214 145 G C 1.820 176.786 174.900 0.109 0.000 1.202 145 G CA 1.141 46.332 45.100 0.152 0.000 0.788 145 G HN 0.424 nan 8.290 nan 0.000 0.539 146 S N 0.780 116.535 115.700 0.092 0.000 2.368 146 S HA -0.078 4.398 4.470 0.009 0.000 0.224 146 S C 1.997 176.633 174.600 0.059 0.000 1.029 146 S CA 1.304 59.549 58.200 0.075 0.000 0.988 146 S CB -0.351 62.907 63.200 0.096 0.000 0.838 146 S HN 0.331 nan 8.310 nan 0.000 0.462 147 N N 1.319 120.046 118.700 0.045 0.000 2.416 147 N HA 0.286 5.032 4.740 0.009 0.000 0.177 147 N C 1.293 176.807 175.510 0.007 0.000 1.036 147 N CA 1.088 54.142 53.050 0.005 0.000 0.901 147 N CB 0.297 38.744 38.487 -0.067 0.000 0.976 147 N HN 0.646 nan 8.380 nan 0.000 0.444 148 A N -0.248 122.602 122.820 0.051 0.000 1.690 148 A HA 0.193 4.518 4.320 0.009 0.000 0.213 148 A C 1.512 179.109 177.584 0.022 0.000 1.785 148 A CA -0.111 51.957 52.037 0.051 0.000 1.230 148 A CB 0.062 19.139 19.000 0.128 0.000 1.175 148 A HN -0.037 nan 8.150 nan 0.000 0.468 149 I N 1.382 121.968 120.570 0.027 0.000 2.286 149 I HA -0.055 4.120 4.170 0.009 0.000 0.245 149 I C 2.861 178.956 176.117 -0.037 0.000 1.104 149 I CA 1.596 62.847 61.300 -0.081 0.000 1.397 149 I CB -1.722 36.256 38.000 -0.037 0.000 1.072 149 I HN 0.349 nan 8.210 nan 0.000 0.417 150 A N 1.729 124.607 122.820 0.098 0.000 1.877 150 A HA -0.116 4.210 4.320 0.009 0.000 0.216 150 A C 0.307 177.954 177.584 0.105 0.000 1.186 150 A CA 1.687 53.817 52.037 0.156 0.000 0.620 150 A CB -2.058 17.000 19.000 0.096 0.000 0.822 150 A HN 0.265 nan 8.150 nan 0.000 0.443 151 P HA -0.232 nan 4.420 nan 0.000 0.216 151 P C 1.502 178.828 177.300 0.044 0.000 1.157 151 P CA 1.602 64.721 63.100 0.032 0.000 0.880 151 P CB -0.219 31.492 31.700 0.018 0.000 0.791 152 Y N -0.723 119.514 120.300 -0.105 0.000 2.128 152 Y HA -0.229 4.327 4.550 0.009 0.000 0.284 152 Y C 2.006 177.896 175.900 -0.016 0.000 1.154 152 Y CA 1.599 59.612 58.100 -0.145 0.000 1.149 152 Y CB -1.092 37.169 38.460 -0.333 0.000 0.976 152 Y HN -0.180 nan 8.280 nan 0.000 0.505 153 F N -0.172 119.791 119.950 0.021 0.000 2.234 153 F HA -0.152 4.380 4.527 0.009 0.000 0.299 153 F C 2.216 178.026 175.800 0.018 0.000 1.087 153 F CA 1.069 59.096 58.000 0.045 0.000 1.340 153 F CB -1.065 38.111 39.000 0.293 0.000 1.031 153 F HN 0.091 nan 8.300 nan 0.000 0.500 154 L N -0.524 120.808 121.223 0.181 0.000 2.027 154 L HA -0.209 4.136 4.340 0.009 0.000 0.206 154 L C 2.436 179.369 176.870 0.105 0.000 1.074 154 L CA 1.104 56.013 54.840 0.116 0.000 0.745 154 L CB -0.624 41.472 42.059 0.061 0.000 0.898 154 L HN 0.055 nan 8.230 nan 0.000 0.433 155 I N -0.083 120.495 120.570 0.014 0.000 2.208 155 I HA -0.358 3.818 4.170 0.009 0.000 0.245 155 I C 2.652 178.792 176.117 0.038 0.000 1.097 155 I CA 1.469 62.759 61.300 -0.017 0.000 1.363 155 I CB -0.381 37.574 38.000 -0.075 0.000 1.051 155 I HN 0.297 nan 8.210 nan 0.000 0.413 156 K N 1.283 121.648 120.400 -0.058 0.000 2.002 156 K HA -0.195 4.131 4.320 0.009 0.000 0.209 156 K C 2.254 178.938 176.600 0.139 0.000 1.048 156 K CA 1.669 57.946 56.287 -0.016 0.000 0.930 156 K CB -0.158 32.285 32.500 -0.095 0.000 0.714 156 K HN 0.273 nan 8.250 nan 0.000 0.438 157 A N 0.638 123.563 122.820 0.175 0.000 1.883 157 A HA -0.188 4.138 4.320 0.009 0.000 0.217 157 A C 2.066 179.758 177.584 0.179 0.000 1.186 157 A CA 1.585 53.708 52.037 0.142 0.000 0.624 157 A CB -0.980 18.054 19.000 0.057 0.000 0.822 157 A HN 0.514 nan 8.150 nan 0.000 0.444 158 F N 0.935 120.924 119.950 0.065 0.000 2.091 158 F HA -0.201 4.330 4.527 0.007 0.000 0.299 158 F C 2.551 178.366 175.800 0.025 0.000 1.103 158 F CA 1.615 59.664 58.000 0.081 0.000 1.228 158 F CB -0.386 38.657 39.000 0.073 0.000 0.984 158 F HN 0.250 nan 8.300 nan 0.000 0.477 159 A N -1.251 121.741 122.820 0.286 0.000 1.930 159 A HA -0.245 4.081 4.320 0.009 0.000 0.217 159 A C 2.213 179.816 177.584 0.031 0.000 1.175 159 A CA 1.681 53.797 52.037 0.133 0.000 0.627 159 A CB -1.242 17.830 19.000 0.120 0.000 0.815 159 A HN 0.669 nan 8.150 nan 0.000 0.443 160 H N -0.919 118.134 119.070 -0.028 0.000 2.551 160 H HA 0.102 4.663 4.556 0.009 0.000 0.266 160 H C 1.627 176.871 175.328 -0.140 0.000 0.977 160 H CA 0.487 56.498 56.048 -0.061 0.000 1.163 160 H CB 0.085 29.838 29.762 -0.015 0.000 1.381 160 H HN 0.222 nan 8.280 nan 0.000 0.581 161 R N 0.136 120.527 120.500 -0.182 0.000 2.100 161 R HA -0.008 4.338 4.340 0.009 0.000 0.220 161 R C 2.497 178.607 176.300 -0.317 0.000 1.091 161 R CA 0.700 56.550 56.100 -0.416 0.000 0.986 161 R CB -0.702 29.163 30.300 -0.725 0.000 0.888 161 R HN 0.190 nan 8.270 nan 0.000 0.444 162 V N 1.381 121.126 119.914 -0.282 0.000 2.358 162 V HA -0.170 3.955 4.120 0.009 0.000 0.246 162 V C 2.509 178.482 176.094 -0.202 0.000 1.047 162 V CA 1.867 63.993 62.300 -0.289 0.000 1.035 162 V CB -0.961 30.522 31.823 -0.567 0.000 0.658 162 V HN 0.264 nan 8.190 nan 0.000 0.452 163 A N 0.699 123.399 122.820 -0.200 0.000 1.933 163 A HA -0.071 4.255 4.320 0.009 0.000 0.218 163 A C 2.314 179.792 177.584 -0.176 0.000 1.175 163 A CA 1.848 53.791 52.037 -0.157 0.000 0.628 163 A CB -1.037 17.883 19.000 -0.133 0.000 0.814 163 A HN 0.556 nan 8.150 nan 0.000 0.444 164 G N -1.312 107.327 108.800 -0.269 0.000 2.650 164 G HA2 0.195 4.161 3.960 0.009 0.000 0.214 164 G HA3 0.195 4.161 3.960 0.009 0.000 0.214 164 G C 0.575 175.387 174.900 -0.147 0.000 1.136 164 G CA 0.823 45.775 45.100 -0.247 0.000 0.789 164 G HN 0.388 nan 8.290 nan 0.000 0.536 165 T N 3.137 117.631 114.554 -0.100 0.000 2.794 165 T HA 0.376 4.732 4.350 0.009 0.000 0.296 165 T C -2.419 172.290 174.700 0.014 0.000 0.949 165 T CA -0.931 61.161 62.100 -0.014 0.000 1.101 165 T CB 1.707 70.619 68.868 0.074 0.000 0.905 165 T HN -0.072 nan 8.240 nan 0.000 0.516 166 P HA 0.119 nan 4.420 nan 0.000 0.264 166 P C 0.576 177.959 177.300 0.138 0.000 1.193 166 P CA -0.109 63.030 63.100 0.065 0.000 0.763 166 P CB 0.400 32.135 31.700 0.057 0.000 0.810 167 A N 5.612 128.491 122.820 0.099 0.000 1.948 167 A HA -0.262 4.063 4.320 0.009 0.000 0.220 167 A C 1.869 179.512 177.584 0.099 0.000 1.177 167 A CA 1.921 54.013 52.037 0.092 0.000 0.636 167 A CB -0.980 18.056 19.000 0.061 0.000 0.815 167 A HN 0.669 nan 8.150 nan 0.000 0.449 168 K N -1.011 119.451 120.400 0.103 0.000 2.211 168 K HA -0.161 4.164 4.320 0.009 0.000 0.203 168 K C 1.071 177.614 176.600 -0.094 0.000 1.050 168 K CA 1.644 57.926 56.287 -0.007 0.000 0.945 168 K CB -0.523 31.943 32.500 -0.057 0.000 0.732 168 K HN 0.585 nan 8.250 nan 0.000 0.451 169 H N 0.689 119.778 119.070 0.032 0.000 2.543 169 H HA 0.205 4.766 4.556 0.010 0.000 0.269 169 H C 0.099 175.464 175.328 0.062 0.000 1.005 169 H CA -0.046 56.025 56.048 0.038 0.000 1.146 169 H CB 0.073 29.859 29.762 0.039 0.000 1.353 169 H HN 0.085 nan 8.280 nan 0.000 0.595 170 R N 0.239 120.835 120.500 0.160 0.000 2.500 170 R HA 0.342 4.688 4.340 0.009 0.000 0.275 170 R C 0.803 177.157 176.300 0.090 0.000 1.051 170 R CA -0.373 55.853 56.100 0.209 0.000 1.088 170 R CB 0.993 31.458 30.300 0.274 0.000 1.063 170 R HN 0.293 nan 8.270 nan 0.000 0.511 171 G N -0.464 108.315 108.800 -0.035 0.000 2.699 171 G HA2 0.033 3.999 3.960 0.009 0.000 0.246 171 G HA3 0.033 3.999 3.960 0.009 0.000 0.246 171 G C 0.673 175.399 174.900 -0.290 0.000 1.219 171 G CA -0.192 44.695 45.100 -0.356 0.000 0.866 171 G HN 0.684 nan 8.290 nan 0.000 0.572 172 T N -2.867 111.536 114.554 -0.252 0.000 3.044 172 T HA 0.203 4.559 4.350 0.009 0.000 0.260 172 T C 0.609 175.246 174.700 -0.105 0.000 1.019 172 T CA -0.233 61.797 62.100 -0.115 0.000 0.921 172 T CB 0.217 69.038 68.868 -0.078 0.000 1.053 172 T HN 0.372 nan 8.240 nan 0.000 0.533 173 N N 0.689 119.267 118.700 -0.203 0.000 2.673 173 N HA 0.235 4.981 4.740 0.009 0.000 0.265 173 N C -1.791 173.692 175.510 -0.045 0.000 1.709 173 N CA -0.606 52.397 53.050 -0.077 0.000 0.792 173 N CB 0.002 38.460 38.487 -0.049 0.000 1.286 173 N HN 0.233 nan 8.380 nan 0.000 0.506 174 Y N 0.482 120.856 120.300 0.123 0.000 2.465 174 Y HA 0.341 4.898 4.550 0.013 0.000 0.331 174 Y C 0.957 176.946 175.900 0.150 0.000 1.102 174 Y CA 0.214 58.439 58.100 0.208 0.000 1.358 174 Y CB 0.936 39.544 38.460 0.247 0.000 1.213 174 Y HN 0.140 nan 8.280 nan 0.000 0.525 175 S N 4.637 120.517 115.700 0.301 0.000 2.572 175 S HA 0.684 5.160 4.470 0.009 0.000 0.274 175 S C -1.216 173.345 174.600 -0.067 0.000 1.150 175 S CA -0.656 57.595 58.200 0.084 0.000 0.944 175 S CB 0.392 63.615 63.200 0.038 0.000 1.071 175 S HN 0.529 nan 8.310 nan 0.000 0.479 176 I N 5.093 125.575 120.570 -0.147 0.000 2.406 176 I HA 0.525 4.701 4.170 0.009 0.000 0.290 176 I C -0.753 175.281 176.117 -0.137 0.000 0.999 176 I CA -0.814 60.341 61.300 -0.243 0.000 1.124 176 I CB 1.673 39.473 38.000 -0.334 0.000 1.289 176 I HN 0.480 nan 8.210 nan 0.000 0.441 177 I N 5.495 125.992 120.570 -0.121 0.000 2.418 177 I HA 0.316 4.492 4.170 0.009 0.000 0.287 177 I C -0.627 175.450 176.117 -0.065 0.000 1.008 177 I CA -0.628 60.627 61.300 -0.075 0.000 1.104 177 I CB 1.610 39.576 38.000 -0.057 0.000 1.264 177 I HN 0.514 nan 8.210 nan 0.000 0.438 178 N N 7.182 125.852 118.700 -0.050 0.000 2.422 178 N HA 0.351 5.097 4.740 0.009 0.000 0.266 178 N C -0.311 175.184 175.510 -0.024 0.000 1.007 178 N CA -0.629 52.398 53.050 -0.038 0.000 0.941 178 N CB 1.669 40.134 38.487 -0.037 0.000 1.115 178 N HN 0.366 nan 8.380 nan 0.000 0.492 179 M N 2.723 122.314 119.600 -0.016 0.000 2.156 179 M HA 0.144 4.629 4.480 0.009 0.000 0.345 179 M C 0.687 176.979 176.300 -0.013 0.000 1.398 179 M CA -0.406 54.890 55.300 -0.007 0.000 1.148 179 M CB -0.353 32.251 32.600 0.005 0.000 1.663 179 M HN 0.318 nan 8.290 nan 0.000 0.464 180 V N -0.064 119.839 119.914 -0.018 0.000 4.247 180 V HA 0.737 4.863 4.120 0.009 0.000 0.284 180 V C -0.466 175.616 176.094 -0.019 0.000 1.349 180 V CA -0.652 61.627 62.300 -0.035 0.000 0.885 180 V CB 1.686 33.486 31.823 -0.039 0.000 1.296 180 V HN 0.659 nan 8.190 nan 0.000 0.458 181 D N -1.312 119.074 120.400 -0.023 0.000 2.736 181 D HA 0.640 5.285 4.640 0.009 0.000 0.243 181 D C 0.539 176.836 176.300 -0.004 0.000 1.304 181 D CA 0.120 54.123 54.000 0.004 0.000 0.934 181 D CB 2.024 42.847 40.800 0.038 0.000 1.382 181 D HN 0.835 nan 8.370 nan 0.000 0.571 182 A N 3.884 126.706 122.820 0.003 0.000 1.978 182 A HA -0.137 4.189 4.320 0.009 0.000 0.220 182 A C 1.589 179.159 177.584 -0.024 0.000 1.170 182 A CA 1.142 53.176 52.037 -0.004 0.000 0.636 182 A CB -0.163 18.845 19.000 0.012 0.000 0.810 182 A HN 0.567 nan 8.150 nan 0.000 0.448 183 M N 0.247 119.835 119.600 -0.019 0.000 2.431 183 M HA 0.041 4.526 4.480 0.009 0.000 0.237 183 M C 1.609 177.889 176.300 -0.034 0.000 1.130 183 M CA 1.232 56.496 55.300 -0.059 0.000 1.002 183 M CB -1.118 31.443 32.600 -0.066 0.000 1.524 183 M HN 0.589 nan 8.290 nan 0.000 0.482 184 T N -2.671 111.878 114.554 -0.009 0.000 3.088 184 T HA 0.025 4.381 4.350 0.009 0.000 0.259 184 T C 1.333 176.024 174.700 -0.014 0.000 1.122 184 T CA 0.665 62.769 62.100 0.005 0.000 1.095 184 T CB -0.250 68.611 68.868 -0.011 0.000 0.930 184 T HN 0.166 nan 8.240 nan 0.000 0.508 185 N N 1.835 120.517 118.700 -0.031 0.000 2.550 185 N HA 0.029 4.775 4.740 0.009 0.000 0.186 185 N C 0.424 175.910 175.510 -0.039 0.000 1.110 185 N CA 0.551 53.582 53.050 -0.033 0.000 0.912 185 N CB -0.112 38.353 38.487 -0.036 0.000 0.968 185 N HN 0.625 nan 8.380 nan 0.000 0.448 186 Q N 0.157 119.926 119.800 -0.053 0.000 2.965 186 Q HA 0.315 4.660 4.340 0.009 0.000 0.288 186 Q C -2.548 173.426 176.000 -0.044 0.000 0.974 186 Q CA -1.615 54.148 55.803 -0.067 0.000 0.849 186 Q CB 1.478 30.140 28.738 -0.128 0.000 1.280 186 Q HN 0.095 nan 8.270 nan 0.000 0.441 187 P HA -0.050 nan 4.420 nan 0.000 0.269 187 P C -0.801 176.517 177.300 0.029 0.000 1.209 187 P CA -0.496 62.622 63.100 0.030 0.000 0.776 187 P CB 0.604 32.331 31.700 0.045 0.000 0.876 188 L N 3.751 125.004 121.223 0.050 0.000 2.360 188 L HA 0.189 4.534 4.340 0.009 0.000 0.276 188 L C -0.311 176.635 176.870 0.127 0.000 1.121 188 L CA -0.509 54.343 54.840 0.019 0.000 0.845 188 L CB -0.046 41.926 42.059 -0.144 0.000 1.143 188 L HN 0.209 nan 8.230 nan 0.000 0.452 189 L N 6.115 127.404 121.223 0.110 0.000 2.534 189 L HA 0.372 4.717 4.340 0.009 0.000 0.271 189 L C 1.156 178.149 176.870 0.205 0.000 1.178 189 L CA 1.527 56.441 54.840 0.123 0.000 0.907 189 L CB 0.303 42.409 42.059 0.077 0.000 1.164 189 L HN 0.879 nan 8.230 nan 0.000 0.482 190 G N 3.418 112.300 108.800 0.136 0.000 2.175 190 G HA2 -0.326 3.639 3.960 0.009 0.000 0.244 190 G HA3 -0.326 3.639 3.960 0.009 0.000 0.244 190 G C 0.169 175.026 174.900 -0.070 0.000 0.982 190 G CA 0.301 45.420 45.100 0.031 0.000 0.641 190 G HN 0.570 nan 8.290 nan 0.000 0.527 191 Y N 1.272 121.554 120.300 -0.030 0.000 2.781 191 Y HA 0.409 4.964 4.550 0.010 0.000 0.326 191 Y C 2.138 178.061 175.900 0.038 0.000 1.019 191 Y CA 0.392 58.472 58.100 -0.033 0.000 1.372 191 Y CB 0.297 38.725 38.460 -0.054 0.000 1.260 191 Y HN 0.157 nan 8.280 nan 0.000 0.546 192 T N 0.247 114.853 114.554 0.086 0.000 2.708 192 T HA -0.141 4.214 4.350 0.009 0.000 0.266 192 T C 2.064 176.759 174.700 -0.007 0.000 1.037 192 T CA 1.442 63.575 62.100 0.055 0.000 1.146 192 T CB 0.013 68.900 68.868 0.032 0.000 0.865 192 T HN 0.291 nan 8.240 nan 0.000 0.435 193 I N 0.409 120.936 120.570 -0.072 0.000 2.252 193 I HA -0.124 4.052 4.170 0.009 0.000 0.245 193 I C 2.225 178.106 176.117 -0.392 0.000 1.102 193 I CA 1.421 62.557 61.300 -0.273 0.000 1.385 193 I CB -1.169 36.675 38.000 -0.260 0.000 1.064 193 I HN 0.312 nan 8.210 nan 0.000 0.414 194 Y N 2.353 122.491 120.300 -0.270 0.000 2.114 194 Y HA -0.331 4.224 4.550 0.009 0.000 0.282 194 Y C 2.729 178.563 175.900 -0.111 0.000 1.165 194 Y CA 2.623 60.627 58.100 -0.160 0.000 1.148 194 Y CB -0.717 37.780 38.460 0.062 0.000 0.972 194 Y HN 0.072 nan 8.280 nan 0.000 0.504 195 T N 1.088 115.587 114.554 -0.091 0.000 2.777 195 T HA -0.193 4.163 4.350 0.009 0.000 0.266 195 T C 1.896 176.484 174.700 -0.187 0.000 1.040 195 T CA 1.919 63.936 62.100 -0.139 0.000 1.141 195 T CB -0.295 68.613 68.868 0.066 0.000 0.868 195 T HN 0.383 nan 8.240 nan 0.000 0.444 196 M N 0.897 120.409 119.600 -0.147 0.000 2.086 196 M HA -0.031 4.455 4.480 0.009 0.000 0.261 196 M C 2.841 179.100 176.300 -0.068 0.000 1.067 196 M CA 1.549 56.819 55.300 -0.050 0.000 1.116 196 M CB -0.481 32.172 32.600 0.087 0.000 1.348 196 M HN 0.295 nan 8.290 nan 0.000 0.407 197 A N 0.528 123.146 122.820 -0.337 0.000 1.883 197 A HA -0.190 4.135 4.320 0.009 0.000 0.217 197 A C 2.142 179.614 177.584 -0.188 0.000 1.186 197 A CA 1.647 53.531 52.037 -0.255 0.000 0.624 197 A CB -0.506 18.196 19.000 -0.496 0.000 0.822 197 A HN 0.280 nan 8.150 nan 0.000 0.444 198 K N -0.512 119.684 120.400 -0.341 0.000 2.097 198 K HA -0.112 4.213 4.320 0.009 0.000 0.206 198 K C 2.091 178.603 176.600 -0.146 0.000 1.049 198 K CA 1.314 57.434 56.287 -0.279 0.000 0.933 198 K CB -1.166 31.077 32.500 -0.428 0.000 0.717 198 K HN 0.497 nan 8.250 nan 0.000 0.442 199 G N 1.088 109.819 108.800 -0.116 0.000 2.418 199 G HA2 -0.215 3.750 3.960 0.009 0.000 0.217 199 G HA3 -0.215 3.750 3.960 0.009 0.000 0.217 199 G C 1.725 176.605 174.900 -0.034 0.000 1.158 199 G CA 1.140 46.206 45.100 -0.058 0.000 0.771 199 G HN 0.375 nan 8.290 nan 0.000 0.545 200 A N 0.433 123.248 122.820 -0.009 0.000 1.902 200 A HA 0.027 4.352 4.320 0.009 0.000 0.217 200 A C 2.351 179.922 177.584 -0.022 0.000 1.181 200 A CA 1.687 53.725 52.037 0.001 0.000 0.623 200 A CB -0.463 18.580 19.000 0.072 0.000 0.818 200 A HN 0.409 nan 8.150 nan 0.000 0.443 201 L N 0.120 121.324 121.223 -0.032 0.000 2.046 201 L HA -0.143 4.203 4.340 0.009 0.000 0.208 201 L C 2.189 179.039 176.870 -0.033 0.000 1.077 201 L CA 2.327 57.147 54.840 -0.033 0.000 0.747 201 L CB -0.668 41.361 42.059 -0.050 0.000 0.896 201 L HN 0.530 nan 8.230 nan 0.000 0.432 202 E N -0.835 119.341 120.200 -0.041 0.000 2.085 202 E HA -0.191 4.165 4.350 0.009 0.000 0.194 202 E C 2.068 178.652 176.600 -0.027 0.000 0.994 202 E CA 1.039 57.419 56.400 -0.034 0.000 0.801 202 E CB -0.506 29.172 29.700 -0.037 0.000 0.743 202 E HN 0.675 nan 8.360 nan 0.000 0.453 203 G N 1.251 110.034 108.800 -0.028 0.000 2.402 203 G HA2 -0.240 3.725 3.960 0.009 0.000 0.216 203 G HA3 -0.240 3.725 3.960 0.009 0.000 0.216 203 G C 1.525 176.413 174.900 -0.020 0.000 1.162 203 G CA 0.419 45.503 45.100 -0.027 0.000 0.777 203 G HN 0.133 nan 8.290 nan 0.000 0.539 204 L N 1.282 122.496 121.223 -0.015 0.000 2.043 204 L HA -0.075 4.271 4.340 0.009 0.000 0.212 204 L C 2.896 179.768 176.870 0.002 0.000 1.075 204 L CA 2.603 57.449 54.840 0.009 0.000 0.752 204 L CB -1.141 40.933 42.059 0.024 0.000 0.891 204 L HN 0.203 nan 8.230 nan 0.000 0.432 205 T N -0.369 114.177 114.554 -0.013 0.000 2.635 205 T HA -0.239 4.116 4.350 0.009 0.000 0.267 205 T C 2.028 176.718 174.700 -0.017 0.000 1.040 205 T CA 1.961 64.049 62.100 -0.020 0.000 1.156 205 T CB -0.200 68.653 68.868 -0.024 0.000 0.863 205 T HN 0.372 nan 8.240 nan 0.000 0.430 206 R N 0.368 120.859 120.500 -0.015 0.000 2.062 206 R HA 0.007 4.352 4.340 0.009 0.000 0.229 206 R C 3.006 179.300 176.300 -0.010 0.000 1.128 206 R CA 1.373 57.464 56.100 -0.015 0.000 0.960 206 R CB -0.560 29.730 30.300 -0.016 0.000 0.855 206 R HN 0.259 nan 8.270 nan 0.000 0.432 207 S N 0.390 116.087 115.700 -0.005 0.000 2.356 207 S HA -0.145 4.331 4.470 0.009 0.000 0.223 207 S C 2.030 176.639 174.600 0.014 0.000 1.032 207 S CA 1.369 59.572 58.200 0.005 0.000 1.005 207 S CB -0.130 63.075 63.200 0.008 0.000 0.867 207 S HN 0.440 nan 8.310 nan 0.000 0.449 208 A N 1.178 124.009 122.820 0.018 0.000 1.930 208 A HA 0.258 4.584 4.320 0.009 0.000 0.217 208 A C 2.432 180.016 177.584 -0.000 0.000 1.175 208 A CA 1.727 53.773 52.037 0.015 0.000 0.627 208 A CB -1.281 17.724 19.000 0.008 0.000 0.815 208 A HN 0.732 nan 8.150 nan 0.000 0.443 209 A N -0.501 122.312 122.820 -0.011 0.000 1.933 209 A HA -0.047 4.279 4.320 0.009 0.000 0.218 209 A C 2.133 179.706 177.584 -0.018 0.000 1.175 209 A CA 1.743 53.769 52.037 -0.019 0.000 0.628 209 A CB -0.568 18.415 19.000 -0.028 0.000 0.814 209 A HN 0.591 nan 8.150 nan 0.000 0.444 210 L N -0.236 120.979 121.223 -0.013 0.000 2.005 210 L HA -0.106 4.239 4.340 0.009 0.000 0.207 210 L C 2.335 179.203 176.870 -0.003 0.000 1.072 210 L CA 2.635 57.468 54.840 -0.011 0.000 0.744 210 L CB -0.568 41.486 42.059 -0.009 0.000 0.895 210 L HN 0.571 nan 8.230 nan 0.000 0.433 211 E N -0.900 119.304 120.200 0.006 0.000 2.204 211 E HA -0.165 4.191 4.350 0.009 0.000 0.194 211 E C 1.955 178.563 176.600 0.013 0.000 0.989 211 E CA 0.985 57.393 56.400 0.013 0.000 0.824 211 E CB -0.050 29.665 29.700 0.024 0.000 0.756 211 E HN 0.571 nan 8.360 nan 0.000 0.477 212 L N -0.345 120.885 121.223 0.012 0.000 2.585 212 L HA 0.238 4.583 4.340 0.009 0.000 0.226 212 L C 2.309 179.187 176.870 0.014 0.000 1.113 212 L CA 0.229 55.078 54.840 0.016 0.000 0.876 212 L CB -0.051 42.024 42.059 0.026 0.000 1.072 212 L HN 0.127 nan 8.230 nan 0.000 0.468 213 A N 1.673 124.495 122.820 0.004 0.000 1.927 213 A HA -0.166 4.160 4.320 0.009 0.000 0.220 213 A C -0.070 177.520 177.584 0.010 0.000 1.185 213 A CA 1.896 53.932 52.037 -0.002 0.000 0.639 213 A CB -1.723 17.265 19.000 -0.020 0.000 0.820 213 A HN 0.295 nan 8.150 nan 0.000 0.451 214 P HA -0.041 nan 4.420 nan 0.000 0.222 214 P C 0.966 178.278 177.300 0.020 0.000 1.147 214 P CA 0.708 63.817 63.100 0.015 0.000 0.790 214 P CB -0.040 31.667 31.700 0.011 0.000 0.780 215 L N -1.320 119.913 121.223 0.017 0.000 2.592 215 L HA 0.126 4.471 4.340 0.009 0.000 0.227 215 L C 0.449 177.351 176.870 0.053 0.000 1.127 215 L CA 0.246 55.093 54.840 0.012 0.000 0.884 215 L CB -0.589 41.451 42.059 -0.033 0.000 1.065 215 L HN -0.022 nan 8.230 nan 0.000 0.457 216 Q N 0.110 119.950 119.800 0.067 0.000 2.494 216 Q HA -0.202 4.144 4.340 0.009 0.000 0.272 216 Q C -0.178 175.915 176.000 0.155 0.000 1.145 216 Q CA 0.575 56.440 55.803 0.103 0.000 0.943 216 Q CB -1.750 27.067 28.738 0.131 0.000 1.338 216 Q HN 0.490 nan 8.270 nan 0.000 0.492 217 I N 1.628 122.266 120.570 0.112 0.000 2.301 217 I HA 0.191 4.367 4.170 0.009 0.000 0.292 217 I C 0.700 176.862 176.117 0.075 0.000 1.046 217 I CA -0.147 61.240 61.300 0.145 0.000 1.282 217 I CB 0.610 38.687 38.000 0.127 0.000 1.409 217 I HN 0.013 nan 8.210 nan 0.000 0.484 218 R N 5.113 125.657 120.500 0.075 0.000 2.441 218 R HA 0.605 4.950 4.340 0.009 0.000 0.284 218 R C -0.946 175.344 176.300 -0.017 0.000 1.070 218 R CA -0.604 55.504 56.100 0.013 0.000 1.047 218 R CB 1.507 31.810 30.300 0.004 0.000 1.016 218 R HN 0.352 nan 8.270 nan 0.000 0.477 219 V N 3.453 123.346 119.914 -0.034 0.000 2.482 219 V HA 0.359 4.484 4.120 0.009 0.000 0.295 219 V C -0.498 175.572 176.094 -0.040 0.000 1.026 219 V CA -0.925 61.345 62.300 -0.050 0.000 0.856 219 V CB 1.460 33.254 31.823 -0.048 0.000 1.001 219 V HN 0.803 nan 8.190 nan 0.000 0.424 220 N N 2.155 120.831 118.700 -0.041 0.000 2.571 220 N HA 0.726 5.472 4.740 0.009 0.000 0.273 220 N C -0.316 175.179 175.510 -0.025 0.000 1.340 220 N CA -0.420 52.614 53.050 -0.026 0.000 0.789 220 N CB 2.958 41.437 38.487 -0.014 0.000 1.514 220 N HN 0.785 nan 8.380 nan 0.000 0.499 221 G N -0.486 108.306 108.800 -0.014 0.000 2.453 221 G HA2 0.617 4.583 3.960 0.009 0.000 0.323 221 G HA3 0.617 4.583 3.960 0.009 0.000 0.323 221 G C -1.205 173.695 174.900 0.000 0.000 1.198 221 G CA -0.357 44.735 45.100 -0.013 0.000 0.959 221 G HN 0.254 nan 8.290 nan 0.000 0.482 222 V N 0.218 120.133 119.914 0.001 0.000 2.577 222 V HA 0.730 4.855 4.120 0.009 0.000 0.303 222 V C 0.370 176.467 176.094 0.005 0.000 1.042 222 V CA -0.514 61.793 62.300 0.011 0.000 0.872 222 V CB 1.923 33.757 31.823 0.018 0.000 0.998 222 V HN 1.052 nan 8.190 nan 0.000 0.423 223 G N 5.524 114.329 108.800 0.008 0.000 2.671 223 G HA2 0.653 4.619 3.960 0.009 0.000 0.318 223 G HA3 0.653 4.619 3.960 0.009 0.000 0.318 223 G C -2.970 171.938 174.900 0.012 0.000 1.250 223 G CA -1.500 43.603 45.100 0.005 0.000 1.028 223 G HN 0.478 nan 8.290 nan 0.000 0.501 224 P HA 0.175 nan 4.420 nan 0.000 0.272 224 P C 0.951 178.265 177.300 0.023 0.000 1.223 224 P CA 0.006 63.114 63.100 0.013 0.000 0.784 224 P CB 1.741 33.439 31.700 -0.003 0.000 0.923 225 G N 1.737 110.565 108.800 0.048 0.000 2.618 225 G HA2 0.230 4.195 3.960 0.009 0.000 0.222 225 G HA3 0.230 4.195 3.960 0.009 0.000 0.222 225 G C -0.489 174.456 174.900 0.075 0.000 1.520 225 G CA -0.080 45.085 45.100 0.107 0.000 0.930 225 G HN 0.389 nan 8.290 nan 0.000 0.547 226 L N 1.423 122.673 121.223 0.044 0.000 2.343 226 L HA 0.563 4.908 4.340 0.009 0.000 0.278 226 L C -0.986 175.875 176.870 -0.015 0.000 0.996 226 L CA -0.361 54.472 54.840 -0.011 0.000 0.831 226 L CB 2.280 44.301 42.059 -0.062 0.000 1.232 226 L HN 0.098 nan 8.230 nan 0.000 0.413 227 S N 1.484 117.170 115.700 -0.023 0.000 2.594 227 S HA 0.361 4.836 4.470 0.009 0.000 0.296 227 S C 0.060 174.650 174.600 -0.016 0.000 1.124 227 S CA -0.633 57.559 58.200 -0.014 0.000 1.011 227 S CB 2.111 65.303 63.200 -0.014 0.000 1.016 227 S HN 0.721 nan 8.310 nan 0.000 0.485 228 V N 0.802 120.712 119.914 -0.007 0.000 5.830 228 V HA -0.162 3.964 4.120 0.009 0.000 0.274 228 V C -0.442 175.652 176.094 -0.001 0.000 0.632 228 V CA 0.011 62.308 62.300 -0.004 0.000 0.594 228 V CB -2.318 29.505 31.823 -0.001 0.000 0.249 228 V HN 0.628 nan 8.190 nan 0.000 0.697 229 L N 2.333 123.556 121.223 0.001 0.000 2.628 229 L HA 0.283 4.628 4.340 0.009 0.000 0.274 229 L C 0.994 177.871 176.870 0.012 0.000 1.209 229 L CA 0.670 55.518 54.840 0.013 0.000 0.930 229 L CB 0.429 42.493 42.059 0.009 0.000 1.183 229 L HN 0.593 nan 8.230 nan 0.000 0.492 240 G N 3.177 111.920 108.800 -0.095 0.000 2.681 240 G HA2 -0.372 3.594 3.960 0.009 0.000 0.220 240 G HA3 -0.372 3.594 3.960 0.009 0.000 0.220 240 G C 1.008 175.951 174.900 0.071 0.000 1.210 240 G CA 1.679 46.779 45.100 0.001 0.000 0.783 240 G HN 0.770 nan 8.290 nan 0.000 0.609 241 H N -0.244 118.804 119.070 -0.036 0.000 2.307 241 H HA 0.095 4.656 4.556 0.009 0.000 0.303 241 H C 2.949 178.183 175.328 -0.157 0.000 1.073 241 H CA 0.614 56.615 56.048 -0.079 0.000 1.338 241 H CB -0.082 29.640 29.762 -0.066 0.000 1.389 241 H HN 0.181 nan 8.280 nan 0.000 0.503 242 R N 0.815 121.303 120.500 -0.020 0.000 2.162 242 R HA -0.214 4.131 4.340 0.009 0.000 0.245 242 R C 2.721 178.973 176.300 -0.081 0.000 1.129 242 R CA 2.123 58.180 56.100 -0.072 0.000 0.940 242 R CB -0.527 29.737 30.300 -0.059 0.000 0.875 242 R HN 0.405 nan 8.270 nan 0.000 0.437 243 S N 0.447 116.118 115.700 -0.048 0.000 2.469 243 S HA -0.057 4.419 4.470 0.009 0.000 0.238 243 S C 1.389 175.968 174.600 -0.034 0.000 0.998 243 S CA 0.887 59.069 58.200 -0.030 0.000 0.957 243 S CB 0.058 63.251 63.200 -0.012 0.000 0.764 243 S HN 0.143 nan 8.310 nan 0.000 0.514 244 K N 1.249 121.611 120.400 -0.064 0.000 2.418 244 K HA 0.276 4.602 4.320 0.009 0.000 0.195 244 K C 0.198 176.732 176.600 -0.110 0.000 1.035 244 K CA 0.041 56.300 56.287 -0.047 0.000 1.003 244 K CB -0.455 32.059 32.500 0.022 0.000 0.793 244 K HN 0.364 nan 8.250 nan 0.000 0.494 245 V N 3.932 123.715 119.914 -0.217 0.000 2.439 245 V HA 0.034 4.160 4.120 0.009 0.000 0.271 245 V C -1.491 174.565 176.094 -0.064 0.000 1.040 245 V CA -1.040 61.151 62.300 -0.182 0.000 1.002 245 V CB 0.909 32.600 31.823 -0.221 0.000 1.000 245 V HN -0.003 nan 8.190 nan 0.000 0.477 246 P HA -0.138 nan 4.420 nan 0.000 0.215 246 P C 0.418 177.656 177.300 -0.104 0.000 1.157 246 P CA 0.820 63.898 63.100 -0.036 0.000 0.874 246 P CB 0.164 31.853 31.700 -0.018 0.000 0.790 247 L N -0.306 120.802 121.223 -0.193 0.000 2.283 247 L HA 0.165 4.511 4.340 0.009 0.000 0.287 247 L C -0.064 176.549 176.870 -0.429 0.000 1.073 247 L CA -0.191 54.373 54.840 -0.460 0.000 0.822 247 L CB -1.184 40.487 42.059 -0.647 0.000 1.186 247 L HN 0.145 nan 8.230 nan 0.000 0.436 248 Y N 1.904 122.195 120.300 -0.014 0.000 4.545 248 Y HA -0.377 4.179 4.550 0.009 0.000 0.306 248 Y C 1.202 177.085 175.900 -0.028 0.000 1.060 248 Y CA 0.650 58.738 58.100 -0.020 0.000 1.834 248 Y CB -2.202 36.246 38.460 -0.021 0.000 1.008 248 Y HN 0.695 nan 8.280 nan 0.000 0.436 249 Q N -0.387 119.448 119.800 0.058 0.000 2.475 249 Q HA -0.226 4.119 4.340 0.009 0.000 0.280 249 Q C 0.227 176.235 176.000 0.013 0.000 1.234 249 Q CA 1.698 57.507 55.803 0.010 0.000 0.873 249 Q CB -1.165 27.581 28.738 0.013 0.000 1.256 249 Q HN 0.841 nan 8.270 nan 0.000 0.475 250 R N -1.329 119.191 120.500 0.033 0.000 2.781 250 R HA 0.666 5.011 4.340 0.009 0.000 0.269 250 R C -1.073 175.225 176.300 -0.003 0.000 1.025 250 R CA -0.962 55.144 56.100 0.010 0.000 0.914 250 R CB 0.968 31.287 30.300 0.032 0.000 1.236 250 R HN 0.003 nan 8.270 nan 0.000 0.465 251 D N 0.719 121.108 120.400 -0.018 0.000 2.371 251 D HA 0.066 4.711 4.640 0.009 0.000 0.242 251 D C -0.086 176.225 176.300 0.019 0.000 1.218 251 D CA -0.383 53.609 54.000 -0.015 0.000 0.945 251 D CB 0.868 41.657 40.800 -0.019 0.000 1.137 251 D HN 0.595 nan 8.370 nan 0.000 0.464 252 S N -0.537 115.176 115.700 0.022 0.000 2.632 252 S HA 0.375 4.851 4.470 0.009 0.000 0.267 252 S C 0.368 174.976 174.600 0.014 0.000 1.276 252 S CA -0.639 57.582 58.200 0.036 0.000 0.998 252 S CB 0.712 63.936 63.200 0.040 0.000 0.953 252 S HN 0.685 nan 8.310 nan 0.000 0.547 253 S N 0.894 116.600 115.700 0.011 0.000 2.645 253 S HA 0.597 5.072 4.470 0.009 0.000 0.266 253 S C 1.388 175.993 174.600 0.008 0.000 1.258 253 S CA -0.437 57.764 58.200 0.002 0.000 0.990 253 S CB 0.560 63.755 63.200 -0.007 0.000 0.967 253 S HN 1.333 nan 8.310 nan 0.000 0.556 254 A N 1.462 124.286 122.820 0.006 0.000 1.908 254 A HA 0.120 4.445 4.320 0.009 0.000 0.218 254 A C 2.373 179.965 177.584 0.014 0.000 1.181 254 A CA 1.871 53.913 52.037 0.010 0.000 0.627 254 A CB -1.688 17.318 19.000 0.010 0.000 0.818 254 A HN 1.368 nan 8.150 nan 0.000 0.445 255 A N -0.464 122.364 122.820 0.013 0.000 1.969 255 A HA -0.116 4.209 4.320 0.009 0.000 0.218 255 A C 1.842 179.438 177.584 0.020 0.000 1.169 255 A CA 1.497 53.544 52.037 0.017 0.000 0.635 255 A CB -0.477 18.530 19.000 0.013 0.000 0.810 255 A HN 0.626 nan 8.150 nan 0.000 0.445 256 E N -0.519 119.692 120.200 0.019 0.000 2.267 256 E HA -0.111 4.245 4.350 0.009 0.000 0.197 256 E C 1.743 178.363 176.600 0.032 0.000 0.998 256 E CA 1.165 57.582 56.400 0.028 0.000 0.830 256 E CB -0.082 29.641 29.700 0.037 0.000 0.751 256 E HN 0.469 nan 8.360 nan 0.000 0.491 257 V N 0.285 120.215 119.914 0.027 0.000 2.492 257 V HA -0.162 3.964 4.120 0.009 0.000 0.241 257 V C 2.324 178.437 176.094 0.031 0.000 1.041 257 V CA 1.572 63.888 62.300 0.027 0.000 1.057 257 V CB -0.035 31.800 31.823 0.020 0.000 0.711 257 V HN 0.324 nan 8.190 nan 0.000 0.468 258 S N -0.138 115.579 115.700 0.028 0.000 2.423 258 S HA -0.208 4.268 4.470 0.009 0.000 0.231 258 S C 1.551 176.176 174.600 0.041 0.000 1.014 258 S CA 1.415 59.632 58.200 0.029 0.000 0.965 258 S CB -0.461 62.754 63.200 0.025 0.000 0.785 258 S HN 0.544 nan 8.310 nan 0.000 0.495 259 D N 1.793 122.220 120.400 0.046 0.000 2.144 259 D HA -0.033 4.613 4.640 0.009 0.000 0.199 259 D C 2.139 178.497 176.300 0.097 0.000 0.984 259 D CA 1.061 55.099 54.000 0.063 0.000 0.834 259 D CB -0.497 40.330 40.800 0.046 0.000 0.955 259 D HN 0.371 nan 8.370 nan 0.000 0.465 260 V N 0.829 120.793 119.914 0.083 0.000 2.287 260 V HA -0.234 3.892 4.120 0.009 0.000 0.248 260 V C 2.733 178.911 176.094 0.141 0.000 1.053 260 V CA 1.142 63.513 62.300 0.118 0.000 1.027 260 V CB -0.781 31.088 31.823 0.076 0.000 0.646 260 V HN 0.046 nan 8.190 nan 0.000 0.447 261 V N -0.129 119.832 119.914 0.077 0.000 2.252 261 V HA -0.302 3.823 4.120 0.009 0.000 0.249 261 V C 2.332 178.446 176.094 0.034 0.000 1.056 261 V CA 2.325 64.649 62.300 0.041 0.000 1.022 261 V CB -0.688 31.141 31.823 0.010 0.000 0.641 261 V HN 0.391 nan 8.190 nan 0.000 0.445 262 I N -0.706 119.893 120.570 0.049 0.000 2.163 262 I HA -0.250 3.926 4.170 0.009 0.000 0.243 262 I C 2.172 178.342 176.117 0.088 0.000 1.085 262 I CA 1.649 62.977 61.300 0.047 0.000 1.347 262 I CB -0.794 37.246 38.000 0.068 0.000 1.044 262 I HN 0.333 nan 8.210 nan 0.000 0.408 263 F N 0.958 120.918 119.950 0.017 0.000 2.065 263 F HA -0.262 4.264 4.527 -0.003 0.000 0.298 263 F C 2.304 178.120 175.800 0.026 0.000 1.112 263 F CA 1.774 59.789 58.000 0.025 0.000 1.212 263 F CB -0.606 38.407 39.000 0.023 0.000 0.975 263 F HN -0.042 nan 8.300 nan 0.000 0.476 264 L N -0.685 120.488 121.223 -0.083 0.000 2.129 264 L HA -0.324 4.022 4.340 0.009 0.000 0.212 264 L C 2.461 179.222 176.870 -0.182 0.000 1.087 264 L CA 1.331 56.069 54.840 -0.170 0.000 0.757 264 L CB -1.048 41.005 42.059 -0.010 0.000 0.896 264 L HN 0.328 nan 8.230 nan 0.000 0.434 265 C N -0.691 118.536 119.300 -0.121 0.000 2.514 265 C HA 0.011 4.476 4.460 0.009 0.000 0.271 265 C C 1.895 176.853 174.990 -0.053 0.000 1.399 265 C CA -0.058 58.913 59.018 -0.078 0.000 1.765 265 C CB -0.888 26.794 27.740 -0.097 0.000 1.893 265 C HN 0.571 nan 8.230 nan 0.000 0.531 266 S N 1.269 116.888 115.700 -0.134 0.000 2.585 266 S HA 0.157 4.632 4.470 0.009 0.000 0.273 266 S C 1.203 175.717 174.600 -0.144 0.000 1.339 266 S CA 0.365 58.503 58.200 -0.103 0.000 1.028 266 S CB 0.953 64.092 63.200 -0.103 0.000 0.906 266 S HN 0.592 nan 8.310 nan 0.000 0.528 267 S N 2.220 117.878 115.700 -0.071 0.000 2.440 267 S HA -0.182 4.293 4.470 0.009 0.000 0.238 267 S C 1.437 175.997 174.600 -0.065 0.000 1.010 267 S CA 1.059 59.226 58.200 -0.056 0.000 0.972 267 S CB -0.633 62.548 63.200 -0.032 0.000 0.774 267 S HN 0.814 nan 8.310 nan 0.000 0.501 268 K N 1.413 121.759 120.400 -0.091 0.000 2.209 268 K HA 0.091 4.416 4.320 0.009 0.000 0.204 268 K C 1.641 178.159 176.600 -0.137 0.000 1.048 268 K CA 1.082 57.333 56.287 -0.060 0.000 0.940 268 K CB -0.316 32.218 32.500 0.055 0.000 0.729 268 K HN 0.541 nan 8.250 nan 0.000 0.451 269 A N 1.614 124.228 122.820 -0.344 0.000 2.462 269 A HA 0.015 4.341 4.320 0.009 0.000 0.261 269 A C 1.462 178.989 177.584 -0.095 0.000 1.323 269 A CA -0.166 51.683 52.037 -0.314 0.000 0.913 269 A CB -0.287 18.333 19.000 -0.633 0.000 1.028 269 A HN 0.268 nan 8.150 nan 0.000 0.511 270 K N -1.533 118.856 120.400 -0.019 0.000 2.432 270 K HA -0.074 4.252 4.320 0.009 0.000 0.196 270 K C 0.919 177.580 176.600 0.101 0.000 1.038 270 K CA 0.980 57.286 56.287 0.032 0.000 0.986 270 K CB -0.259 32.264 32.500 0.038 0.000 0.782 270 K HN 0.382 nan 8.250 nan 0.000 0.485 271 Y N 1.495 121.790 120.300 -0.009 0.000 2.466 271 Y HA 0.324 4.878 4.550 0.008 0.000 0.272 271 Y C 0.016 175.922 175.900 0.011 0.000 1.169 271 Y CA -0.710 57.395 58.100 0.008 0.000 1.285 271 Y CB 0.418 38.888 38.460 0.016 0.000 1.078 271 Y HN -0.080 nan 8.280 nan 0.000 0.523 272 I N 0.725 121.312 120.570 0.028 0.000 2.325 272 I HA 0.280 4.455 4.170 0.009 0.000 0.291 272 I C 0.193 176.277 176.117 -0.056 0.000 1.019 272 I CA -0.052 61.243 61.300 -0.007 0.000 1.302 272 I CB 1.213 39.236 38.000 0.038 0.000 1.401 272 I HN -0.105 nan 8.210 nan 0.000 0.485 273 T N 3.254 117.762 114.554 -0.077 0.000 2.885 273 T HA 0.516 4.871 4.350 0.009 0.000 0.322 273 T C 0.445 175.113 174.700 -0.053 0.000 1.387 273 T CA 0.299 62.360 62.100 -0.065 0.000 1.041 273 T CB 1.516 70.334 68.868 -0.083 0.000 1.287 273 T HN 0.958 nan 8.240 nan 0.000 0.491 274 G N 1.855 110.632 108.800 -0.039 0.000 2.175 274 G HA2 -0.228 3.738 3.960 0.009 0.000 0.265 274 G HA3 -0.228 3.738 3.960 0.009 0.000 0.265 274 G C 0.360 175.248 174.900 -0.019 0.000 0.979 274 G CA 1.457 46.539 45.100 -0.029 0.000 0.663 274 G HN 1.501 nan 8.290 nan 0.000 0.533 275 T N -2.668 111.879 114.554 -0.013 0.000 2.949 275 T HA 0.687 5.043 4.350 0.009 0.000 0.287 275 T C 0.148 174.849 174.700 0.003 0.000 1.034 275 T CA -0.181 61.919 62.100 -0.001 0.000 1.018 275 T CB 2.522 71.398 68.868 0.012 0.000 1.135 275 T HN 0.623 nan 8.240 nan 0.000 0.532 276 C N 1.386 120.690 119.300 0.007 0.000 2.493 276 C HA 0.807 5.273 4.460 0.009 0.000 0.326 276 C C -0.334 174.668 174.990 0.020 0.000 1.200 276 C CA -0.604 58.419 59.018 0.008 0.000 1.739 276 C CB 1.274 29.013 27.740 -0.001 0.000 2.300 276 C HN 0.810 nan 8.230 nan 0.000 0.500 277 V N 3.067 122.996 119.914 0.025 0.000 2.444 277 V HA 0.326 4.452 4.120 0.009 0.000 0.294 277 V C -0.146 175.961 176.094 0.022 0.000 1.022 277 V CA -0.643 61.675 62.300 0.031 0.000 0.850 277 V CB 1.318 33.172 31.823 0.052 0.000 0.992 277 V HN 0.788 nan 8.190 nan 0.000 0.426 278 K N 3.303 123.713 120.400 0.016 0.000 2.339 278 K HA 0.436 4.761 4.320 0.009 0.000 0.286 278 K C -0.649 175.963 176.600 0.020 0.000 1.050 278 K CA -0.230 56.066 56.287 0.015 0.000 0.956 278 K CB 1.380 33.886 32.500 0.009 0.000 0.990 278 K HN 0.479 nan 8.250 nan 0.000 0.475 279 V N 4.451 124.379 119.914 0.024 0.000 2.235 279 V HA 0.055 4.180 4.120 0.009 0.000 0.266 279 V C -0.125 175.991 176.094 0.036 0.000 1.055 279 V CA -0.410 61.907 62.300 0.028 0.000 0.844 279 V CB 0.350 32.191 31.823 0.030 0.000 1.097 279 V HN 0.882 nan 8.190 nan 0.000 0.453 280 D N 1.594 122.016 120.400 0.038 0.000 2.516 280 D HA 0.150 4.795 4.640 0.009 0.000 0.241 280 D C 1.304 177.640 176.300 0.061 0.000 1.246 280 D CA 0.444 54.482 54.000 0.064 0.000 0.808 280 D CB 0.575 41.425 40.800 0.085 0.000 1.147 280 D HN 0.624 nan 8.370 nan 0.000 0.527 281 G N 0.531 109.338 108.800 0.012 0.000 2.179 281 G HA2 -0.065 3.901 3.960 0.009 0.000 0.257 281 G HA3 -0.065 3.901 3.960 0.009 0.000 0.257 281 G C 1.283 176.163 174.900 -0.034 0.000 1.010 281 G CA 0.799 45.869 45.100 -0.051 0.000 0.736 281 G HN 1.441 nan 8.290 nan 0.000 0.513 282 G N -1.789 107.015 108.800 0.007 0.000 2.179 282 G HA2 -0.317 3.649 3.960 0.009 0.000 0.260 282 G HA3 -0.317 3.649 3.960 0.009 0.000 0.260 282 G C 1.009 175.967 174.900 0.096 0.000 0.977 282 G CA 1.255 46.368 45.100 0.022 0.000 0.641 282 G HN 1.423 nan 8.290 nan 0.000 0.533 283 Y N 2.687 122.965 120.300 -0.038 0.000 2.207 283 Y HA -0.170 4.385 4.550 0.009 0.000 0.287 283 Y C 2.851 178.737 175.900 -0.023 0.000 1.156 283 Y CA 2.264 60.347 58.100 -0.027 0.000 1.182 283 Y CB -0.557 37.890 38.460 -0.023 0.000 0.979 283 Y HN 0.631 nan 8.280 nan 0.000 0.521 284 S N -0.815 114.842 115.700 -0.071 0.000 2.515 284 S HA -0.076 4.400 4.470 0.009 0.000 0.231 284 S C 1.759 176.299 174.600 -0.099 0.000 0.987 284 S CA 0.884 58.994 58.200 -0.150 0.000 0.936 284 S CB -0.858 62.290 63.200 -0.088 0.000 0.766 284 S HN 0.481 nan 8.310 nan 0.000 0.528 285 L N 2.208 123.403 121.223 -0.048 0.000 2.552 285 L HA 0.107 4.452 4.340 0.009 0.000 0.227 285 L C 1.427 178.279 176.870 -0.029 0.000 1.146 285 L CA 0.449 55.270 54.840 -0.030 0.000 0.858 285 L CB -1.089 40.964 42.059 -0.010 0.000 0.969 285 L HN 0.454 nan 8.230 nan 0.000 0.451 286 T N -0.656 113.871 114.554 -0.044 0.000 2.874 286 T HA 0.540 4.895 4.350 0.009 0.000 0.281 286 T C 0.037 174.703 174.700 -0.057 0.000 0.994 286 T CA -0.809 61.277 62.100 -0.023 0.000 1.015 286 T CB 1.714 70.610 68.868 0.046 0.000 1.028 286 T HN 0.315 nan 8.240 nan 0.000 0.523 287 R N 0.235 120.720 120.500 -0.025 0.000 2.867 287 R HA 0.809 5.155 4.340 0.009 0.000 0.268 287 R C -0.287 176.010 176.300 -0.006 0.000 1.014 287 R CA -1.298 54.786 56.100 -0.026 0.000 0.946 287 R CB 1.207 31.496 30.300 -0.018 0.000 1.208 287 R HN 0.768 nan 8.270 nan 0.000 0.477 288 A N 0.000 122.816 122.820 -0.006 0.000 2.254 288 A HA 0.000 4.326 4.320 0.009 0.000 0.244 288 A CA 0.000 52.042 52.037 0.008 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486