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 2i5n_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEXXXXXX DATA SEQUENCE XXPEDGQVYE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.834 175.900 -0.109 0.000 1.272 2 Y CA 0.000 58.044 58.100 -0.094 0.000 1.940 2 Y CB 0.000 38.438 38.460 -0.036 0.000 1.050 3 H N 1.585 120.724 119.070 0.115 0.000 3.001 3 H HA 0.256 4.812 4.556 0.000 0.000 0.334 3 H C 1.246 176.618 175.328 0.073 0.000 1.034 3 H CA 2.131 58.220 56.048 0.069 0.000 1.420 3 H CB 0.855 30.644 29.762 0.046 0.000 1.405 3 H HN 1.029 nan 8.280 nan 0.000 0.593 4 G N 1.671 110.566 108.800 0.158 0.000 2.225 4 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 4 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 4 G C 0.524 175.455 174.900 0.051 0.000 0.988 4 G CA 0.136 45.290 45.100 0.091 0.000 0.625 4 G HN 0.932 nan 8.290 nan 0.000 0.527 5 A N 0.325 123.176 122.820 0.053 0.000 2.440 5 A HA 0.752 5.072 4.320 0.000 0.000 0.251 5 A C 0.455 178.048 177.584 0.015 0.000 1.089 5 A CA 0.315 52.357 52.037 0.008 0.000 0.779 5 A CB 0.365 19.387 19.000 0.036 0.000 1.022 5 A HN 0.870 nan 8.150 nan 0.000 0.492 6 L N 0.984 122.208 121.223 0.001 0.000 2.235 6 L HA 0.735 5.075 4.340 0.000 0.000 0.260 6 L C 0.878 177.765 176.870 0.028 0.000 1.025 6 L CA -1.094 53.759 54.840 0.021 0.000 0.836 6 L CB 1.469 43.545 42.059 0.029 0.000 1.395 6 L HN 0.787 nan 8.230 nan 0.000 0.443 7 A N -0.539 122.304 122.820 0.038 0.000 2.429 7 A HA 0.267 4.587 4.320 0.000 0.000 0.242 7 A C 0.316 177.937 177.584 0.060 0.000 1.088 7 A CA 0.261 52.326 52.037 0.048 0.000 0.784 7 A CB 0.024 19.047 19.000 0.039 0.000 1.038 7 A HN 0.858 nan 8.150 nan 0.000 0.501 8 Q N -0.559 119.286 119.800 0.075 0.000 2.489 8 Q HA -0.231 4.109 4.340 0.000 0.000 0.259 8 Q C 0.166 176.255 176.000 0.147 0.000 0.934 8 Q CA 1.015 56.869 55.803 0.085 0.000 1.131 8 Q CB -2.200 26.573 28.738 0.059 0.000 1.472 8 Q HN 1.005 nan 8.270 nan 0.000 0.560 9 H N -1.543 117.538 119.070 0.018 0.000 2.776 9 H HA -0.195 4.361 4.556 0.000 0.000 0.300 9 H C -0.357 174.984 175.328 0.021 0.000 1.161 9 H CA 0.989 57.045 56.048 0.013 0.000 1.147 9 H CB -1.042 28.722 29.762 0.003 0.000 1.366 9 H HN 0.339 nan 8.280 nan 0.000 0.397 10 L N 0.976 122.218 121.223 0.031 0.000 2.439 10 L HA 0.274 4.614 4.340 0.000 0.000 0.259 10 L C 0.698 177.551 176.870 -0.027 0.000 1.129 10 L CA 0.101 54.955 54.840 0.023 0.000 0.803 10 L CB 1.088 43.180 42.059 0.056 0.000 1.161 10 L HN 0.335 nan 8.230 nan 0.000 0.462 11 D N -1.069 119.328 120.400 -0.005 0.000 2.552 11 D HA 0.347 4.987 4.640 0.000 0.000 0.239 11 D C 0.624 176.946 176.300 0.037 0.000 1.139 11 D CA -0.786 53.209 54.000 -0.008 0.000 0.914 11 D CB 1.353 42.121 40.800 -0.054 0.000 1.461 11 D HN 0.299 nan 8.370 nan 0.000 0.462 12 I N 0.317 120.911 120.570 0.041 0.000 2.179 12 I HA -0.224 3.946 4.170 0.000 0.000 0.242 12 I C 2.423 178.581 176.117 0.068 0.000 1.088 12 I CA 1.623 62.957 61.300 0.057 0.000 1.357 12 I CB -0.448 37.581 38.000 0.050 0.000 1.051 12 I HN 0.652 nan 8.210 nan 0.000 0.409 13 A N 0.096 122.945 122.820 0.049 0.000 1.940 13 A HA -0.301 4.019 4.320 0.000 0.000 0.219 13 A C 2.316 179.952 177.584 0.087 0.000 1.176 13 A CA 1.925 53.994 52.037 0.053 0.000 0.631 13 A CB -0.770 18.241 19.000 0.019 0.000 0.814 13 A HN 0.544 nan 8.150 nan 0.000 0.446 14 Q N -0.287 119.558 119.800 0.075 0.000 2.096 14 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 14 Q C 1.987 178.156 176.000 0.282 0.000 0.982 14 Q CA 1.680 57.554 55.803 0.120 0.000 0.850 14 Q CB -0.254 28.550 28.738 0.111 0.000 0.901 14 Q HN 0.700 nan 8.270 nan 0.000 0.422 15 L N -0.123 121.253 121.223 0.255 0.000 2.046 15 L HA -0.164 4.176 4.340 0.000 0.000 0.208 15 L C 2.427 179.453 176.870 0.260 0.000 1.077 15 L CA 0.827 55.844 54.840 0.296 0.000 0.747 15 L CB -0.440 41.724 42.059 0.176 0.000 0.896 15 L HN 0.153 nan 8.230 nan 0.000 0.432 16 V N -0.548 119.471 119.914 0.175 0.000 2.626 16 V HA -0.282 3.838 4.120 0.000 0.000 0.252 16 V C 2.114 178.285 176.094 0.129 0.000 1.067 16 V CA 1.571 63.943 62.300 0.120 0.000 1.081 16 V CB -0.686 31.181 31.823 0.074 0.000 0.686 16 V HN 0.655 nan 8.190 nan 0.000 0.468 17 W N 0.738 122.011 121.300 -0.047 0.000 2.333 17 W HA -0.258 4.403 4.660 0.000 0.000 0.316 17 W C 2.326 178.818 176.519 -0.044 0.000 1.215 17 W CA 1.879 59.150 57.345 -0.124 0.000 1.278 17 W CB -0.719 28.603 29.460 -0.231 0.000 1.154 17 W HN 0.355 nan 8.180 nan 0.000 0.486 18 Y N 1.212 121.623 120.300 0.185 0.000 2.242 18 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 18 Y C 2.970 178.903 175.900 0.055 0.000 1.137 18 Y CA 2.270 60.422 58.100 0.086 0.000 1.181 18 Y CB -1.505 37.061 38.460 0.177 0.000 0.989 18 Y HN 0.021 nan 8.280 nan 0.000 0.527 19 A N -0.147 122.782 122.820 0.182 0.000 1.902 19 A HA -0.294 4.026 4.320 0.000 0.000 0.217 19 A C 2.179 179.764 177.584 0.001 0.000 1.181 19 A CA 1.911 54.004 52.037 0.093 0.000 0.623 19 A CB -0.839 18.206 19.000 0.074 0.000 0.818 19 A HN 0.480 nan 8.150 nan 0.000 0.443 20 Q N -1.220 118.519 119.800 -0.102 0.000 2.084 20 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 20 Q C 1.805 177.610 176.000 -0.325 0.000 0.978 20 Q CA 2.116 57.767 55.803 -0.253 0.000 0.844 20 Q CB -0.391 28.120 28.738 -0.377 0.000 0.898 20 Q HN 0.773 nan 8.270 nan 0.000 0.426 21 W N 0.288 121.417 121.300 -0.285 0.000 2.358 21 W HA -0.130 4.530 4.660 0.000 0.000 0.303 21 W C 2.067 178.551 176.519 -0.060 0.000 1.208 21 W CA 0.771 57.958 57.345 -0.264 0.000 1.274 21 W CB -0.197 29.097 29.460 -0.277 0.000 1.138 21 W HN 0.255 nan 8.180 nan 0.000 0.515 22 L N -0.117 121.246 121.223 0.234 0.000 2.012 22 L HA -0.249 4.091 4.340 0.000 0.000 0.210 22 L C 2.096 179.039 176.870 0.122 0.000 1.073 22 L CA 1.420 56.379 54.840 0.199 0.000 0.748 22 L CB -0.741 41.403 42.059 0.142 0.000 0.891 22 L HN -0.163 nan 8.230 nan 0.000 0.431 23 V N 0.467 120.398 119.914 0.029 0.000 2.295 23 V HA -0.333 3.787 4.120 0.000 0.000 0.246 23 V C 2.409 178.477 176.094 -0.043 0.000 1.049 23 V CA 2.207 64.497 62.300 -0.017 0.000 1.024 23 V CB -0.374 31.409 31.823 -0.067 0.000 0.648 23 V HN 0.400 nan 8.190 nan 0.000 0.447 24 I N -1.460 119.025 120.570 -0.141 0.000 2.142 24 I HA -0.283 3.887 4.170 0.000 0.000 0.240 24 I C 2.402 178.427 176.117 -0.152 0.000 1.078 24 I CA 2.177 63.324 61.300 -0.254 0.000 1.343 24 I CB -0.349 37.340 38.000 -0.518 0.000 1.046 24 I HN 0.355 nan 8.210 nan 0.000 0.405 25 W N 0.611 121.975 121.300 0.108 0.000 2.402 25 W HA -0.149 4.511 4.660 0.000 0.000 0.286 25 W C 2.724 179.280 176.519 0.060 0.000 1.221 25 W CA 0.801 58.202 57.345 0.093 0.000 1.257 25 W CB -0.567 28.948 29.460 0.092 0.000 1.120 25 W HN 0.002 nan 8.180 nan 0.000 0.551 26 T N 0.388 115.094 114.554 0.254 0.000 2.708 26 T HA -0.204 4.146 4.350 0.000 0.000 0.266 26 T C 1.808 176.596 174.700 0.147 0.000 1.037 26 T CA 1.732 63.930 62.100 0.163 0.000 1.146 26 T CB -0.729 68.201 68.868 0.104 0.000 0.865 26 T HN -0.116 nan 8.240 nan 0.000 0.435 27 V N 1.067 121.048 119.914 0.112 0.000 2.307 27 V HA -0.125 3.995 4.120 0.000 0.000 0.245 27 V C 2.653 178.854 176.094 0.179 0.000 1.045 27 V CA 1.251 63.629 62.300 0.130 0.000 1.024 27 V CB -0.680 31.175 31.823 0.054 0.000 0.651 27 V HN 0.293 nan 8.190 nan 0.000 0.449 28 V N -0.270 119.731 119.914 0.145 0.000 2.261 28 V HA -0.228 3.892 4.120 0.000 0.000 0.246 28 V C 2.200 178.403 176.094 0.182 0.000 1.047 28 V CA 2.114 64.508 62.300 0.158 0.000 1.015 28 V CB -0.421 31.504 31.823 0.171 0.000 0.642 28 V HN 0.416 nan 8.190 nan 0.000 0.446 29 L N -1.103 120.255 121.223 0.225 0.000 2.102 29 L HA 0.006 4.346 4.340 0.000 0.000 0.202 29 L C 2.249 179.177 176.870 0.096 0.000 1.076 29 L CA 1.117 56.049 54.840 0.154 0.000 0.761 29 L CB -0.383 41.767 42.059 0.152 0.000 0.921 29 L HN 0.247 nan 8.230 nan 0.000 0.444 30 L N -2.006 119.287 121.223 0.117 0.000 2.270 30 L HA -0.122 4.218 4.340 0.000 0.000 0.210 30 L C 2.225 179.177 176.870 0.137 0.000 1.104 30 L CA 0.872 55.771 54.840 0.097 0.000 0.804 30 L CB -0.273 41.844 42.059 0.096 0.000 0.937 30 L HN 0.259 nan 8.230 nan 0.000 0.450 31 Y N 0.174 120.491 120.300 0.027 0.000 2.453 31 Y HA 0.114 4.664 4.550 0.000 0.000 0.273 31 Y C 2.196 178.105 175.900 0.014 0.000 1.130 31 Y CA 0.561 58.672 58.100 0.018 0.000 1.271 31 Y CB -0.239 38.233 38.460 0.019 0.000 1.253 31 Y HN -0.192 nan 8.280 nan 0.000 0.512 32 L N 0.330 121.482 121.223 -0.119 0.000 2.017 32 L HA -0.200 4.140 4.340 0.000 0.000 0.208 32 L C 2.485 179.261 176.870 -0.157 0.000 1.073 32 L CA 1.304 56.019 54.840 -0.209 0.000 0.745 32 L CB -0.494 41.559 42.059 -0.010 0.000 0.894 32 L HN 0.148 nan 8.230 nan 0.000 0.432 33 R N 0.095 120.556 120.500 -0.066 0.000 2.148 33 R HA -0.067 4.273 4.340 0.000 0.000 0.227 33 R C 2.284 178.508 176.300 -0.126 0.000 1.103 33 R CA 0.979 57.042 56.100 -0.061 0.000 0.983 33 R CB -0.400 29.896 30.300 -0.007 0.000 0.874 33 R HN 0.439 nan 8.270 nan 0.000 0.451 34 R N 0.296 120.708 120.500 -0.147 0.000 2.093 34 R HA -0.024 4.316 4.340 0.000 0.000 0.224 34 R C 1.876 178.052 176.300 -0.207 0.000 1.101 34 R CA 0.594 56.588 56.100 -0.176 0.000 0.979 34 R CB 0.020 30.243 30.300 -0.129 0.000 0.877 34 R HN 0.123 nan 8.270 nan 0.000 0.441 35 E N 1.051 121.090 120.200 -0.268 0.000 2.118 35 E HA -0.181 4.169 4.350 0.000 0.000 0.195 35 E C 1.319 177.833 176.600 -0.143 0.000 0.992 35 E CA 1.114 57.371 56.400 -0.239 0.000 0.804 35 E CB -0.202 29.274 29.700 -0.373 0.000 0.741 35 E HN 0.280 nan 8.360 nan 0.000 0.458 36 D N 0.271 120.590 120.400 -0.134 0.000 2.354 36 D HA -0.123 4.517 4.640 0.000 0.000 0.216 36 D C 1.018 177.268 176.300 -0.083 0.000 0.970 36 D CA 0.691 54.646 54.000 -0.075 0.000 0.905 36 D CB -0.096 40.670 40.800 -0.057 0.000 0.903 36 D HN 0.131 nan 8.370 nan 0.000 0.508 37 R N -0.070 120.311 120.500 -0.199 0.000 2.586 37 R HA 0.272 4.612 4.340 0.000 0.000 0.336 37 R C 1.306 177.534 176.300 -0.120 0.000 1.060 37 R CA -0.192 55.684 56.100 -0.373 0.000 1.079 37 R CB 0.610 30.407 30.300 -0.838 0.000 1.317 37 R HN -0.001 nan 8.270 nan 0.000 0.568 38 R N 0.540 121.027 120.500 -0.022 0.000 2.299 38 R HA 0.050 4.390 4.340 0.000 0.000 0.197 38 R C -0.038 176.321 176.300 0.098 0.000 0.971 38 R CA 0.725 56.846 56.100 0.035 0.000 1.030 38 R CB 0.342 30.666 30.300 0.041 0.000 0.932 38 R HN 0.112 nan 8.270 nan 0.000 0.477 39 E N -0.612 119.670 120.200 0.138 0.000 2.266 39 E HA 0.281 4.631 4.350 0.000 0.000 0.268 39 E C 0.325 177.046 176.600 0.202 0.000 0.879 39 E CA -0.295 56.191 56.400 0.142 0.000 0.762 39 E CB 1.948 31.710 29.700 0.103 0.000 1.199 39 E HN 0.180 nan 8.360 nan 0.000 0.422 40 G N 1.765 110.632 108.800 0.111 0.000 2.199 40 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 40 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 40 G C -0.327 174.498 174.900 -0.124 0.000 0.982 40 G CA 0.275 45.370 45.100 -0.008 0.000 0.632 40 G HN 0.387 nan 8.290 nan 0.000 0.529 41 Y N 0.985 121.283 120.300 -0.004 0.000 2.487 41 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 41 Y C -1.732 174.161 175.900 -0.011 0.000 1.076 41 Y CA -2.286 55.807 58.100 -0.011 0.000 1.115 41 Y CB 1.238 39.690 38.460 -0.014 0.000 1.235 41 Y HN -0.018 nan 8.280 nan 0.000 0.468 42 P HA 0.178 nan 4.420 nan 0.000 0.272 42 P C -0.573 176.691 177.300 -0.061 0.000 1.230 42 P CA -0.393 62.766 63.100 0.099 0.000 0.788 42 P CB 0.613 32.343 31.700 0.050 0.000 0.949 43 L N 0.564 121.708 121.223 -0.132 0.000 2.476 43 L HA 0.257 4.597 4.340 0.000 0.000 0.264 43 L C 0.537 177.340 176.870 -0.112 0.000 1.224 43 L CA -0.457 54.258 54.840 -0.209 0.000 0.821 43 L CB 0.024 41.967 42.059 -0.193 0.000 1.101 43 L HN 0.195 nan 8.230 nan 0.000 0.488 44 V N -2.290 117.558 119.914 -0.110 0.000 2.628 44 V HA 0.958 5.078 4.120 0.000 0.000 0.306 44 V C -0.248 175.803 176.094 -0.071 0.000 1.045 44 V CA -0.460 61.794 62.300 -0.076 0.000 0.905 44 V CB 1.229 33.009 31.823 -0.072 0.000 0.997 44 V HN 0.922 nan 8.190 nan 0.000 0.436 55 E N 0.876 121.035 120.200 -0.068 0.000 2.383 55 E HA 0.041 4.391 4.350 0.000 0.000 0.264 55 E C 0.429 176.928 176.600 -0.169 0.000 1.050 55 E CA -0.540 55.808 56.400 -0.087 0.000 0.896 55 E CB 1.106 30.772 29.700 -0.058 0.000 0.982 55 E HN 0.286 nan 8.360 nan 0.000 0.424 56 D N 2.418 122.680 120.400 -0.229 0.000 2.133 56 D HA -0.153 4.487 4.640 0.000 0.000 0.195 56 D C 1.865 177.725 176.300 -0.732 0.000 0.997 56 D CA 1.477 55.159 54.000 -0.530 0.000 0.840 56 D CB -0.438 40.101 40.800 -0.434 0.000 0.947 56 D HN 0.718 nan 8.370 nan 0.000 0.452 57 G N 0.390 109.010 108.800 -0.299 0.000 2.448 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 57 G C 1.498 176.347 174.900 -0.085 0.000 1.127 57 G CA 0.367 45.416 45.100 -0.085 0.000 0.766 57 G HN 0.309 nan 8.290 nan 0.000 0.552 58 Q N -0.303 119.434 119.800 -0.105 0.000 2.167 58 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 58 Q C 2.722 178.667 176.000 -0.091 0.000 0.970 58 Q CA 1.012 56.784 55.803 -0.051 0.000 0.855 58 Q CB -0.043 28.674 28.738 -0.035 0.000 0.911 58 Q HN 0.445 nan 8.270 nan 0.000 0.438 59 V N -0.355 119.441 119.914 -0.196 0.000 2.446 59 V HA -0.198 3.922 4.120 0.000 0.000 0.244 59 V C 1.653 177.682 176.094 -0.109 0.000 1.039 59 V CA 1.334 63.523 62.300 -0.184 0.000 1.045 59 V CB -0.550 31.125 31.823 -0.248 0.000 0.681 59 V HN 0.293 nan 8.190 nan 0.000 0.459 60 Y N 1.771 122.031 120.300 -0.066 0.000 2.274 60 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 60 Y C 2.572 178.415 175.900 -0.096 0.000 1.145 60 Y CA 1.125 59.179 58.100 -0.077 0.000 1.203 60 Y CB -0.787 37.643 38.460 -0.049 0.000 0.984 60 Y HN 0.562 nan 8.280 nan 0.000 0.533 61 E N -0.023 120.204 120.200 0.045 0.000 2.435 61 E HA 0.007 4.357 4.350 0.000 0.000 0.195 61 E C 0.137 176.653 176.600 -0.139 0.000 1.029 61 E CA 0.200 56.571 56.400 -0.049 0.000 0.865 61 E CB -0.177 29.481 29.700 -0.070 0.000 0.833 61 E HN 0.306 nan 8.360 nan 0.000 0.510 62 L N 2.537 123.681 121.223 -0.131 0.000 2.357 62 L HA 0.410 4.750 4.340 0.000 0.000 0.273 62 L C -1.992 174.774 176.870 -0.174 0.000 1.080 62 L CA -2.486 52.257 54.840 -0.162 0.000 0.803 62 L CB 0.832 42.818 42.059 -0.122 0.000 1.174 62 L HN 0.002 nan 8.230 nan 0.000 0.443 63 P HA 0.138 nan 4.420 nan 0.000 0.278 63 P C -1.195 176.018 177.300 -0.145 0.000 1.266 63 P CA -0.495 62.526 63.100 -0.132 0.000 0.807 63 P CB 0.508 32.166 31.700 -0.069 0.000 1.094 64 Y N -0.049 120.251 120.300 0.000 0.000 2.497 64 Y HA 0.150 4.700 4.550 0.000 0.000 0.334 64 Y C -1.300 174.588 175.900 -0.020 0.000 1.199 64 Y CA -1.126 56.972 58.100 -0.003 0.000 1.425 64 Y CB -1.289 37.172 38.460 0.002 0.000 1.291 64 Y HN 0.292 nan 8.280 nan 0.000 0.562 65 P HA 0.017 nan 4.420 nan 0.000 0.267 65 P C -0.986 176.320 177.300 0.010 0.000 1.200 65 P CA -0.173 62.960 63.100 0.054 0.000 0.772 65 P CB 0.375 32.107 31.700 0.053 0.000 0.855 66 K N 0.176 120.533 120.400 -0.071 0.000 2.267 66 K HA 0.711 5.031 4.320 0.000 0.000 0.246 66 K C -1.076 175.377 176.600 -0.244 0.000 0.954 66 K CA -0.715 55.467 56.287 -0.176 0.000 0.824 66 K CB 1.259 33.593 32.500 -0.276 0.000 1.167 66 K HN 0.167 nan 8.250 nan 0.000 0.431 67 T N 2.366 116.766 114.554 -0.256 0.000 2.809 67 T HA 0.399 4.749 4.350 0.000 0.000 0.284 67 T C -1.079 173.478 174.700 -0.238 0.000 0.992 67 T CA -0.537 61.453 62.100 -0.183 0.000 0.957 67 T CB 0.131 68.963 68.868 -0.061 0.000 0.942 67 T HN 0.342 nan 8.240 nan 0.000 0.439 68 F N 2.209 122.173 119.950 0.025 0.000 2.420 68 F HA 0.372 4.899 4.527 0.000 0.000 0.352 68 F C 0.528 176.338 175.800 0.017 0.000 1.108 68 F CA -0.933 57.079 58.000 0.021 0.000 1.162 68 F CB 0.686 39.700 39.000 0.023 0.000 1.118 68 F HN 0.179 nan 8.300 nan 0.000 0.510 69 V N 5.817 125.833 119.914 0.171 0.000 2.408 69 V HA 0.152 4.272 4.120 0.000 0.000 0.267 69 V C 0.356 176.506 176.094 0.093 0.000 1.047 69 V CA -0.618 61.742 62.300 0.101 0.000 0.937 69 V CB 0.474 32.331 31.823 0.058 0.000 0.999 69 V HN 0.526 nan 8.190 nan 0.000 0.472 70 L N 8.093 129.360 121.223 0.074 0.000 2.397 70 L HA 0.271 4.611 4.340 0.000 0.000 0.271 70 L C -0.649 176.210 176.870 -0.018 0.000 1.148 70 L CA -1.373 53.492 54.840 0.043 0.000 0.825 70 L CB 0.929 43.024 42.059 0.060 0.000 1.117 70 L HN 0.454 nan 8.230 nan 0.000 0.456 71 P HA -0.160 nan 4.420 nan 0.000 0.220 71 P C 0.675 177.724 177.300 -0.418 0.000 1.148 71 P CA 1.481 64.417 63.100 -0.274 0.000 0.803 71 P CB 0.154 31.624 31.700 -0.384 0.000 0.782 72 H N -0.902 118.185 119.070 0.028 0.000 2.486 72 H HA 0.490 5.046 4.556 0.000 0.000 0.284 72 H C 0.880 176.224 175.328 0.028 0.000 1.103 72 H CA 0.485 56.549 56.048 0.026 0.000 1.089 72 H CB 0.356 30.133 29.762 0.025 0.000 1.603 72 H HN 0.164 nan 8.280 nan 0.000 0.557 73 G N -0.297 108.552 108.800 0.082 0.000 2.640 73 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 73 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 73 G C 0.014 174.953 174.900 0.065 0.000 1.229 73 G CA -0.353 44.787 45.100 0.067 0.000 0.796 73 G HN 0.744 nan 8.290 nan 0.000 0.654 74 G N -0.766 108.067 108.800 0.054 0.000 2.757 74 G HA2 0.523 4.483 3.960 0.000 0.000 0.638 74 G HA3 0.523 4.483 3.960 0.000 0.000 0.638 74 G C 0.211 175.149 174.900 0.064 0.000 1.344 74 G CA 0.676 45.809 45.100 0.056 0.000 0.855 74 G HN 3.005 nan 8.290 nan 0.000 0.537 75 T N -3.557 111.039 114.554 0.070 0.000 2.883 75 T HA 0.798 5.148 4.350 0.000 0.000 0.296 75 T C -0.865 173.900 174.700 0.108 0.000 1.117 75 T CA -0.237 61.918 62.100 0.090 0.000 1.006 75 T CB 2.310 71.220 68.868 0.069 0.000 1.191 75 T HN 1.744 nan 8.240 nan 0.000 0.508 76 V N 1.287 121.298 119.914 0.161 0.000 2.638 76 V HA 0.636 4.756 4.120 0.000 0.000 0.306 76 V C -0.333 175.872 176.094 0.185 0.000 1.052 76 V CA -0.651 61.759 62.300 0.183 0.000 0.885 76 V CB 2.157 34.118 31.823 0.230 0.000 0.999 76 V HN 1.175 nan 8.190 nan 0.000 0.424 77 T N 4.485 119.109 114.554 0.117 0.000 2.779 77 T HA 0.700 5.050 4.350 0.000 0.000 0.280 77 T C -0.489 174.258 174.700 0.079 0.000 0.987 77 T CA -0.467 61.670 62.100 0.061 0.000 0.966 77 T CB 1.509 70.398 68.868 0.036 0.000 0.933 77 T HN 0.761 nan 8.240 nan 0.000 0.442 78 V N 1.722 121.671 119.914 0.059 0.000 2.789 78 V HA 0.813 4.933 4.120 0.000 0.000 0.311 78 V C -2.897 173.217 176.094 0.033 0.000 1.073 78 V CA -3.065 59.281 62.300 0.077 0.000 0.921 78 V CB 1.997 33.909 31.823 0.148 0.000 1.009 78 V HN 0.554 nan 8.190 nan 0.000 0.426 79 P HA 0.466 nan 4.420 nan 0.000 0.274 79 P C -1.005 176.327 177.300 0.053 0.000 1.231 79 P CA -0.236 62.896 63.100 0.055 0.000 0.790 79 P CB 0.916 32.644 31.700 0.047 0.000 0.951 80 R N 0.137 120.672 120.500 0.059 0.000 2.799 80 R HA 0.558 4.898 4.340 0.000 0.000 0.270 80 R C -0.550 175.778 176.300 0.046 0.000 1.010 80 R CA -1.266 54.864 56.100 0.049 0.000 0.916 80 R CB 1.356 31.686 30.300 0.050 0.000 1.228 80 R HN 0.242 nan 8.270 nan 0.000 0.469 81 R N 1.354 121.875 120.500 0.036 0.000 2.449 81 R HA 0.134 4.474 4.340 0.000 0.000 0.296 81 R C -0.582 175.733 176.300 0.026 0.000 1.047 81 R CA 0.163 56.279 56.100 0.028 0.000 1.018 81 R CB 0.542 30.854 30.300 0.020 0.000 0.962 81 R HN 0.593 nan 8.270 nan 0.000 0.428 82 R N 5.245 125.758 120.500 0.021 0.000 2.644 82 R HA 0.243 4.583 4.340 0.000 0.000 0.271 82 R C -2.329 173.974 176.300 0.004 0.000 1.687 82 R CA -1.619 54.491 56.100 0.018 0.000 1.655 82 R CB 1.325 31.640 30.300 0.025 0.000 1.285 82 R HN 0.542 nan 8.270 nan 0.000 0.643 83 P HA 0.020 nan 4.420 nan 0.000 0.268 83 P C -0.556 176.737 177.300 -0.012 0.000 1.205 83 P CA -0.080 63.014 63.100 -0.010 0.000 0.771 83 P CB 0.777 32.473 31.700 -0.007 0.000 0.858 84 E N 1.465 121.652 120.200 -0.023 0.000 2.079 84 E HA 0.101 4.451 4.350 0.000 0.000 0.252 84 E C -0.011 176.572 176.600 -0.028 0.000 0.992 84 E CA -0.077 56.306 56.400 -0.028 0.000 0.829 84 E CB 0.210 29.884 29.700 -0.044 0.000 1.158 84 E HN 0.394 nan 8.360 nan 0.000 0.435 85 T N 0.995 115.538 114.554 -0.018 0.000 3.129 85 T HA -0.020 4.330 4.350 0.000 0.000 0.251 85 T C 0.948 175.639 174.700 -0.016 0.000 1.117 85 T CA -0.093 61.998 62.100 -0.016 0.000 1.034 85 T CB -0.032 68.831 68.868 -0.008 0.000 0.968 85 T HN 0.235 nan 8.240 nan 0.000 0.526 86 R N 2.688 123.176 120.500 -0.020 0.000 2.538 86 R HA -0.022 4.318 4.340 0.000 0.000 0.282 86 R C -0.273 176.009 176.300 -0.030 0.000 1.009 86 R CA 0.104 56.191 56.100 -0.021 0.000 1.063 86 R CB 0.334 30.612 30.300 -0.036 0.000 0.945 86 R HN 0.162 nan 8.270 nan 0.000 0.414 87 E N 5.284 125.472 120.200 -0.021 0.000 2.328 87 E HA -0.015 4.335 4.350 0.000 0.000 0.265 87 E C -0.379 176.201 176.600 -0.034 0.000 1.057 87 E CA 0.201 56.586 56.400 -0.024 0.000 0.916 87 E CB 0.586 30.277 29.700 -0.016 0.000 0.993 87 E HN 0.476 nan 8.360 nan 0.000 0.446 88 L N 4.169 125.368 121.223 -0.041 0.000 2.265 88 L HA 0.158 4.498 4.340 0.000 0.000 0.288 88 L C 0.852 177.697 176.870 -0.042 0.000 1.058 88 L CA -0.638 54.173 54.840 -0.048 0.000 0.809 88 L CB 0.649 42.676 42.059 -0.053 0.000 1.179 88 L HN 0.047 nan 8.230 nan 0.000 0.429 89 K N 6.316 126.689 120.400 -0.045 0.000 2.243 89 K HA 0.389 4.709 4.320 0.000 0.000 0.232 89 K C -0.655 175.914 176.600 -0.053 0.000 1.237 89 K CA 0.203 56.463 56.287 -0.046 0.000 1.161 89 K CB -0.330 32.140 32.500 -0.050 0.000 1.505 89 K HN 0.500 nan 8.250 nan 0.000 0.271 90 L N 0.131 121.328 121.223 -0.043 0.000 2.409 90 L HA 0.645 4.985 4.340 0.000 0.000 0.262 90 L C -0.584 176.268 176.870 -0.031 0.000 0.992 90 L CA -1.041 53.776 54.840 -0.039 0.000 0.817 90 L CB 2.222 44.260 42.059 -0.034 0.000 1.350 90 L HN 0.229 nan 8.230 nan 0.000 0.411 91 A N 1.627 124.432 122.820 -0.026 0.000 2.413 91 A HA 0.667 4.988 4.320 0.000 0.000 0.307 91 A C -1.099 176.477 177.584 -0.014 0.000 1.087 91 A CA -0.603 51.422 52.037 -0.020 0.000 0.750 91 A CB 1.531 20.520 19.000 -0.018 0.000 1.296 91 A HN 0.698 nan 8.150 nan 0.000 0.423 92 Q N 0.450 120.242 119.800 -0.012 0.000 2.337 92 Q HA 0.214 4.554 4.340 0.000 0.000 0.270 92 Q C 1.130 177.133 176.000 0.004 0.000 1.002 92 Q CA 0.617 56.416 55.803 -0.007 0.000 0.888 92 Q CB 0.637 29.371 28.738 -0.007 0.000 1.222 92 Q HN 0.883 nan 8.270 nan 0.000 0.400 93 T N -1.795 112.768 114.554 0.014 0.000 3.067 93 T HA 0.005 4.355 4.350 0.000 0.000 0.261 93 T C 0.226 174.946 174.700 0.033 0.000 1.110 93 T CA 0.443 62.556 62.100 0.023 0.000 1.113 93 T CB 0.377 69.263 68.868 0.030 0.000 0.917 93 T HN 0.595 nan 8.240 nan 0.000 0.499 94 D N -1.272 119.153 120.400 0.042 0.000 2.653 94 D HA 0.327 4.967 4.640 0.000 0.000 0.258 94 D C 0.840 177.180 176.300 0.067 0.000 1.252 94 D CA -0.110 53.928 54.000 0.063 0.000 0.777 94 D CB 1.442 42.302 40.800 0.100 0.000 1.339 94 D HN 0.037 nan 8.370 nan 0.000 0.422 95 G N 0.861 109.707 108.800 0.076 0.000 2.484 95 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 95 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 95 G C 0.822 175.788 174.900 0.111 0.000 1.130 95 G CA 0.131 45.273 45.100 0.070 0.000 0.784 95 G HN 0.361 nan 8.290 nan 0.000 0.543 96 F N 1.980 121.926 119.950 -0.006 0.000 2.623 96 F HA 0.070 4.597 4.527 0.000 0.000 0.383 96 F C 1.542 177.337 175.800 -0.007 0.000 1.077 96 F CA -0.587 57.410 58.000 -0.006 0.000 1.268 96 F CB 0.621 39.618 39.000 -0.005 0.000 1.053 96 F HN 0.316 nan 8.300 nan 0.000 0.571 97 E N 3.495 123.391 120.200 -0.507 0.000 2.130 97 E HA -0.161 4.189 4.350 0.000 0.000 0.196 97 E C 1.725 177.885 176.600 -0.734 0.000 0.998 97 E CA 1.316 57.408 56.400 -0.512 0.000 0.806 97 E CB -0.361 29.134 29.700 -0.342 0.000 0.738 97 E HN 0.918 nan 8.360 nan 0.000 0.459 98 G N 0.052 107.952 108.800 -1.500 0.000 3.233 98 G HA2 0.329 4.289 3.960 0.000 0.000 0.227 98 G HA3 0.329 4.289 3.960 0.000 0.000 0.227 98 G C 0.171 174.836 174.900 -0.391 0.000 1.175 98 G CA 0.216 44.823 45.100 -0.821 0.000 0.781 98 G HN 0.347 nan 8.290 nan 0.000 0.542 99 A N 1.424 124.071 122.820 -0.289 0.000 2.462 99 A HA 0.582 4.903 4.320 0.000 0.000 0.243 99 A C -1.524 176.047 177.584 -0.022 0.000 1.076 99 A CA -0.882 51.166 52.037 0.019 0.000 0.773 99 A CB 0.397 19.446 19.000 0.082 0.000 1.010 99 A HN 0.237 nan 8.150 nan 0.000 0.493 100 P HA 0.400 nan 4.420 nan 0.000 0.274 100 P C -0.773 176.529 177.300 0.004 0.000 1.246 100 P CA -0.205 62.899 63.100 0.007 0.000 0.795 100 P CB 0.578 32.293 31.700 0.025 0.000 1.006 101 L N 0.823 122.047 121.223 0.002 0.000 2.352 101 L HA 0.440 4.780 4.340 0.000 0.000 0.269 101 L C 0.824 177.704 176.870 0.016 0.000 1.034 101 L CA -0.710 54.130 54.840 0.000 0.000 0.806 101 L CB 1.038 43.090 42.059 -0.011 0.000 1.244 101 L HN 0.450 nan 8.230 nan 0.000 0.447 102 Q N 0.722 120.526 119.800 0.006 0.000 2.375 102 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 102 Q C -2.770 173.213 176.000 -0.029 0.000 1.074 102 Q CA -2.355 53.452 55.803 0.007 0.000 0.808 102 Q CB 1.739 30.482 28.738 0.009 0.000 1.327 102 Q HN 0.222 nan 8.270 nan 0.000 0.441 103 P HA -0.060 nan 4.420 nan 0.000 0.265 103 P C 0.393 177.636 177.300 -0.095 0.000 1.193 103 P CA 0.291 63.317 63.100 -0.123 0.000 0.765 103 P CB 0.723 32.261 31.700 -0.270 0.000 0.823 104 T N -0.477 114.029 114.554 -0.080 0.000 3.044 104 T HA 0.315 4.665 4.350 0.000 0.000 0.250 104 T C 0.939 175.598 174.700 -0.068 0.000 1.081 104 T CA 0.535 62.598 62.100 -0.061 0.000 1.040 104 T CB -0.071 68.770 68.868 -0.046 0.000 0.962 104 T HN 0.444 nan 8.240 nan 0.000 0.506 105 G N 1.176 109.922 108.800 -0.089 0.000 3.214 105 G HA2 0.399 4.359 3.960 0.000 0.000 0.188 105 G HA3 0.399 4.359 3.960 0.000 0.000 0.188 105 G C -1.275 173.551 174.900 -0.123 0.000 1.126 105 G CA -0.742 44.307 45.100 -0.086 0.000 0.796 105 G HN 0.228 nan 8.290 nan 0.000 0.631 106 N N 1.931 120.565 118.700 -0.110 0.000 2.402 106 N HA 0.247 4.987 4.740 0.000 0.000 0.252 106 N C -1.316 174.085 175.510 -0.181 0.000 1.118 106 N CA -1.939 51.029 53.050 -0.136 0.000 0.945 106 N CB 1.798 40.238 38.487 -0.078 0.000 1.147 106 N HN -0.005 nan 8.380 nan 0.000 0.495 107 P HA -0.090 nan 4.420 nan 0.000 0.223 107 P C 1.468 178.640 177.300 -0.213 0.000 1.151 107 P CA 0.816 63.694 63.100 -0.370 0.000 0.787 107 P CB 0.552 31.686 31.700 -0.943 0.000 0.788 108 L N -0.877 120.217 121.223 -0.216 0.000 2.044 108 L HA -0.087 4.253 4.340 0.000 0.000 0.205 108 L C 2.665 179.523 176.870 -0.021 0.000 1.075 108 L CA 1.217 55.904 54.840 -0.256 0.000 0.747 108 L CB -1.181 40.530 42.059 -0.581 0.000 0.903 108 L HN -0.170 nan 8.230 nan 0.000 0.435 109 V N -0.279 119.658 119.914 0.038 0.000 2.379 109 V HA -0.220 3.900 4.120 0.000 0.000 0.245 109 V C 1.839 177.970 176.094 0.062 0.000 1.044 109 V CA 1.649 64.007 62.300 0.097 0.000 1.036 109 V CB -0.477 31.377 31.823 0.052 0.000 0.664 109 V HN 0.395 nan 8.190 nan 0.000 0.453 110 D N 0.261 120.666 120.400 0.008 0.000 2.312 110 D HA 0.150 4.790 4.640 0.000 0.000 0.211 110 D C 1.260 177.575 176.300 0.024 0.000 0.964 110 D CA 0.990 54.991 54.000 0.003 0.000 0.877 110 D CB -0.231 40.542 40.800 -0.046 0.000 0.924 110 D HN 0.456 nan 8.370 nan 0.000 0.515 111 A N -0.250 122.598 122.820 0.046 0.000 2.648 111 A HA -0.067 4.253 4.320 0.000 0.000 0.297 111 A C 0.441 178.014 177.584 -0.018 0.000 1.467 111 A CA 0.676 52.759 52.037 0.076 0.000 0.731 111 A CB -2.200 16.941 19.000 0.234 0.000 1.085 111 A HN 0.355 nan 8.150 nan 0.000 0.437 112 V N -2.682 117.225 119.914 -0.011 0.000 3.126 112 V HA 1.015 5.135 4.120 0.000 0.000 0.314 112 V C 1.538 177.683 176.094 0.086 0.000 1.138 112 V CA 0.043 62.338 62.300 -0.008 0.000 1.034 112 V CB 1.087 32.889 31.823 -0.035 0.000 1.075 112 V HN 2.638 nan 8.190 nan 0.000 0.442 113 G N 1.633 110.486 108.800 0.087 0.000 2.596 113 G HA2 -0.214 3.746 3.960 0.000 0.000 0.295 113 G HA3 -0.214 3.746 3.960 0.000 0.000 0.295 113 G C -1.010 173.935 174.900 0.076 0.000 1.240 113 G CA 0.456 45.628 45.100 0.121 0.000 0.985 113 G HN 0.985 nan 8.290 nan 0.000 0.555 114 P HA 0.180 nan 4.420 nan 0.000 0.234 114 P C 1.147 178.480 177.300 0.055 0.000 1.167 114 P CA 1.909 65.018 63.100 0.015 0.000 0.763 114 P CB -0.191 31.468 31.700 -0.068 0.000 0.835 115 A N -0.682 122.196 122.820 0.096 0.000 2.307 115 A HA 0.201 4.521 4.320 0.000 0.000 0.218 115 A C 0.982 178.623 177.584 0.096 0.000 1.228 115 A CA -0.009 52.074 52.037 0.076 0.000 0.857 115 A CB -0.574 18.454 19.000 0.048 0.000 0.897 115 A HN 0.098 nan 8.150 nan 0.000 0.495 116 S N 0.572 116.307 115.700 0.058 0.000 2.564 116 S HA 0.443 4.913 4.470 0.000 0.000 0.278 116 S C -0.260 174.373 174.600 0.055 0.000 1.333 116 S CA -0.184 58.007 58.200 -0.016 0.000 1.048 116 S CB 0.057 63.222 63.200 -0.058 0.000 0.900 116 S HN 0.522 nan 8.310 nan 0.000 0.505 117 Y N 0.044 120.367 120.300 0.039 0.000 2.528 117 Y HA 0.848 5.398 4.550 0.000 0.000 0.335 117 Y C -0.091 175.829 175.900 0.033 0.000 1.093 117 Y CA -1.706 56.419 58.100 0.043 0.000 1.134 117 Y CB 0.437 38.922 38.460 0.042 0.000 1.253 117 Y HN 0.603 nan 8.280 nan 0.000 0.478 118 A N 1.209 124.145 122.820 0.194 0.000 2.293 118 A HA 0.375 4.695 4.320 0.000 0.000 0.302 118 A C -0.069 177.633 177.584 0.197 0.000 1.119 118 A CA -0.859 51.244 52.037 0.109 0.000 0.823 118 A CB 0.258 19.313 19.000 0.091 0.000 1.097 118 A HN 0.765 nan 8.150 nan 0.000 0.491 119 E N 2.116 122.387 120.200 0.118 0.000 2.222 119 E HA 0.039 4.389 4.350 0.000 0.000 0.312 119 E C 0.097 176.760 176.600 0.106 0.000 1.263 119 E CA 0.193 56.676 56.400 0.138 0.000 1.356 119 E CB -0.396 29.352 29.700 0.081 0.000 1.180 119 E HN 0.453 nan 8.360 nan 0.000 0.494 120 R N 0.209 120.777 120.500 0.114 0.000 2.726 120 R HA 0.359 4.699 4.340 0.000 0.000 0.272 120 R C 0.486 176.824 176.300 0.064 0.000 1.097 120 R CA -0.342 55.806 56.100 0.079 0.000 1.198 120 R CB 0.498 30.843 30.300 0.076 0.000 1.114 120 R HN 0.209 nan 8.270 nan 0.000 0.550 121 A N 1.446 124.296 122.820 0.051 0.000 2.462 121 A HA -0.005 4.315 4.320 0.000 0.000 0.243 121 A C 0.199 177.803 177.584 0.033 0.000 1.076 121 A CA -0.112 51.950 52.037 0.043 0.000 0.773 121 A CB 0.216 19.241 19.000 0.042 0.000 1.010 121 A HN 0.610 nan 8.150 nan 0.000 0.493 122 E N 1.722 121.937 120.200 0.026 0.000 2.515 122 E HA 0.211 4.561 4.350 0.000 0.000 0.315 122 E C -0.847 175.761 176.600 0.014 0.000 1.523 122 E CA 0.206 56.613 56.400 0.012 0.000 1.704 122 E CB -0.194 29.510 29.700 0.007 0.000 1.395 122 E HN 0.330 nan 8.360 nan 0.000 0.490 123 V N 1.048 120.973 119.914 0.019 0.000 2.604 123 V HA 0.200 4.320 4.120 0.000 0.000 0.305 123 V C 0.259 176.365 176.094 0.020 0.000 1.043 123 V CA -0.930 61.383 62.300 0.021 0.000 0.888 123 V CB 2.470 34.311 31.823 0.030 0.000 0.995 123 V HN 0.030 nan 8.190 nan 0.000 0.429 124 V N 3.296 123.219 119.914 0.015 0.000 2.479 124 V HA 0.106 4.226 4.120 0.000 0.000 0.281 124 V C 0.348 176.452 176.094 0.018 0.000 1.031 124 V CA -0.116 62.196 62.300 0.020 0.000 1.038 124 V CB 1.038 32.869 31.823 0.014 0.000 0.981 124 V HN 0.921 nan 8.190 nan 0.000 0.478 125 D N 3.872 124.294 120.400 0.037 0.000 2.455 125 D HA 0.400 5.040 4.640 0.000 0.000 0.241 125 D C 0.137 176.447 176.300 0.017 0.000 1.138 125 D CA 0.438 54.463 54.000 0.042 0.000 0.877 125 D CB 1.207 42.047 40.800 0.067 0.000 1.187 125 D HN 0.784 nan 8.370 nan 0.000 0.451 126 A N 2.438 125.255 122.820 -0.005 0.000 2.337 126 A HA 0.634 4.955 4.320 0.000 0.000 0.331 126 A C 0.389 177.977 177.584 0.006 0.000 1.137 126 A CA -0.544 51.440 52.037 -0.088 0.000 0.807 126 A CB 0.884 19.649 19.000 -0.392 0.000 1.250 126 A HN 0.631 nan 8.150 nan 0.000 0.468 127 T N -1.153 113.403 114.554 0.003 0.000 2.766 127 T HA 0.243 4.593 4.350 0.000 0.000 0.295 127 T C 1.188 175.982 174.700 0.157 0.000 1.024 127 T CA 0.241 62.386 62.100 0.074 0.000 1.018 127 T CB 0.804 69.710 68.868 0.064 0.000 1.002 127 T HN 1.222 nan 8.240 nan 0.000 0.532 128 V N 0.585 120.597 119.914 0.163 0.000 2.469 128 V HA -0.121 3.999 4.120 0.000 0.000 0.251 128 V C 1.459 177.685 176.094 0.219 0.000 1.064 128 V CA 2.202 64.612 62.300 0.183 0.000 1.066 128 V CB -0.851 31.030 31.823 0.097 0.000 0.667 128 V HN 0.893 nan 8.190 nan 0.000 0.461 129 D N -0.285 120.205 120.400 0.150 0.000 2.328 129 D HA 0.242 4.882 4.640 0.000 0.000 0.221 129 D C 1.527 177.881 176.300 0.090 0.000 1.072 129 D CA 0.965 55.038 54.000 0.121 0.000 0.850 129 D CB 0.305 41.152 40.800 0.078 0.000 0.922 129 D HN 0.650 nan 8.370 nan 0.000 0.516 130 G N 0.869 109.684 108.800 0.026 0.000 2.141 130 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 130 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 130 G C 0.415 175.225 174.900 -0.150 0.000 0.984 130 G CA -0.184 44.789 45.100 -0.210 0.000 0.660 130 G HN 0.117 nan 8.290 nan 0.000 0.525 131 K N 0.342 120.698 120.400 -0.073 0.000 2.090 131 K HA 0.753 5.073 4.320 0.000 0.000 0.249 131 K C 0.772 177.340 176.600 -0.054 0.000 0.995 131 K CA -0.021 56.237 56.287 -0.048 0.000 0.914 131 K CB 0.938 33.431 32.500 -0.012 0.000 1.057 131 K HN 0.764 nan 8.250 nan 0.000 0.462 132 A N 1.562 124.358 122.820 -0.040 0.000 2.524 132 A HA -0.029 4.291 4.320 0.000 0.000 0.250 132 A C 1.356 178.932 177.584 -0.013 0.000 1.078 132 A CA 0.314 52.337 52.037 -0.022 0.000 0.761 132 A CB -0.018 18.973 19.000 -0.015 0.000 1.012 132 A HN 0.784 nan 8.150 nan 0.000 0.500 133 K N 2.340 122.748 120.400 0.014 0.000 2.044 133 K HA 0.013 4.333 4.320 0.000 0.000 0.204 133 K C 0.139 176.760 176.600 0.034 0.000 1.049 133 K CA 0.874 57.176 56.287 0.025 0.000 0.945 133 K CB -0.022 32.511 32.500 0.055 0.000 0.724 133 K HN 0.686 nan 8.250 nan 0.000 0.440 134 I N 3.776 124.413 120.570 0.111 0.000 2.306 134 I HA 0.175 4.345 4.170 0.000 0.000 0.288 134 I C -0.240 176.029 176.117 0.252 0.000 1.036 134 I CA -0.620 60.814 61.300 0.224 0.000 1.221 134 I CB 0.687 38.893 38.000 0.344 0.000 1.385 134 I HN -0.024 nan 8.210 nan 0.000 0.472 135 V N 5.380 125.316 119.914 0.037 0.000 3.049 135 V HA 0.719 4.839 4.120 0.000 0.000 0.309 135 V C -2.832 172.869 176.094 -0.654 0.000 1.148 135 V CA -2.094 59.977 62.300 -0.381 0.000 0.990 135 V CB 2.327 33.973 31.823 -0.295 0.000 1.039 135 V HN 0.396 nan 8.190 nan 0.000 0.430 136 P HA 0.326 nan 4.420 nan 0.000 0.274 136 P C 0.905 177.964 177.300 -0.401 0.000 1.231 136 P CA -0.265 62.240 63.100 -0.991 0.000 0.790 136 P CB 1.327 32.365 31.700 -1.102 0.000 0.951 137 L N 1.488 122.598 121.223 -0.188 0.000 2.265 137 L HA -0.155 4.185 4.340 0.000 0.000 0.215 137 L C 2.746 179.573 176.870 -0.072 0.000 1.117 137 L CA 1.356 56.163 54.840 -0.055 0.000 0.782 137 L CB -0.662 41.418 42.059 0.036 0.000 0.914 137 L HN 0.477 nan 8.230 nan 0.000 0.441 138 R N -0.630 119.801 120.500 -0.114 0.000 2.193 138 R HA -0.097 4.243 4.340 0.000 0.000 0.229 138 R C 1.701 177.942 176.300 -0.098 0.000 1.110 138 R CA 1.247 57.293 56.100 -0.089 0.000 0.988 138 R CB -0.541 29.704 30.300 -0.091 0.000 0.871 138 R HN 0.176 nan 8.270 nan 0.000 0.458 139 V N 1.148 120.973 119.914 -0.149 0.000 2.492 139 V HA 0.142 4.262 4.120 0.000 0.000 0.241 139 V C 1.427 177.473 176.094 -0.080 0.000 1.041 139 V CA 1.057 63.279 62.300 -0.129 0.000 1.057 139 V CB -0.023 31.683 31.823 -0.196 0.000 0.711 139 V HN 0.453 nan 8.190 nan 0.000 0.468 140 A N 1.176 123.943 122.820 -0.089 0.000 3.037 140 A HA 0.261 4.581 4.320 0.000 0.000 0.272 140 A C 1.561 179.210 177.584 0.108 0.000 1.723 140 A CA 0.543 52.580 52.037 -0.000 0.000 1.413 140 A CB -0.833 18.085 19.000 -0.137 0.000 1.112 140 A HN 0.591 nan 8.150 nan 0.000 0.606 141 T N -1.614 112.983 114.554 0.072 0.000 3.023 141 T HA -0.106 4.244 4.350 0.000 0.000 0.266 141 T C 0.928 175.668 174.700 0.066 0.000 1.093 141 T CA 1.053 63.187 62.100 0.056 0.000 1.129 141 T CB -0.253 68.626 68.868 0.020 0.000 0.899 141 T HN 0.633 nan 8.240 nan 0.000 0.491 142 D N 0.095 120.544 120.400 0.082 0.000 2.349 142 D HA 0.071 4.711 4.640 0.000 0.000 0.224 142 D C -0.054 176.168 176.300 -0.130 0.000 1.029 142 D CA -0.288 53.697 54.000 -0.024 0.000 0.879 142 D CB -0.583 40.175 40.800 -0.071 0.000 0.906 142 D HN 0.375 nan 8.370 nan 0.000 0.528 143 F N 1.162 121.076 119.950 -0.061 0.000 2.399 143 F HA 0.485 5.013 4.527 0.000 0.000 0.328 143 F C 1.041 176.840 175.800 -0.002 0.000 1.084 143 F CA -0.591 57.363 58.000 -0.076 0.000 1.053 143 F CB 1.752 40.689 39.000 -0.106 0.000 1.209 143 F HN -0.124 nan 8.300 nan 0.000 0.502 144 S N 1.149 116.948 115.700 0.166 0.000 2.671 144 S HA 0.695 5.165 4.470 0.000 0.000 0.277 144 S C -1.035 173.721 174.600 0.261 0.000 1.165 144 S CA -1.028 57.276 58.200 0.174 0.000 0.822 144 S CB 1.203 64.446 63.200 0.072 0.000 1.150 144 S HN 0.422 nan 8.310 nan 0.000 0.479 145 I N 1.821 122.539 120.570 0.248 0.000 2.474 145 I HA 0.471 4.641 4.170 0.000 0.000 0.287 145 I C 0.954 177.163 176.117 0.154 0.000 1.048 145 I CA -0.563 60.899 61.300 0.269 0.000 1.383 145 I CB 1.112 39.201 38.000 0.148 0.000 1.412 145 I HN 0.921 nan 8.210 nan 0.000 0.531 146 A N 5.787 128.694 122.820 0.146 0.000 2.498 146 A HA 0.034 4.354 4.320 0.000 0.000 0.239 146 A C 0.418 178.042 177.584 0.066 0.000 1.068 146 A CA -0.176 51.913 52.037 0.087 0.000 0.766 146 A CB 0.057 19.107 19.000 0.083 0.000 1.003 146 A HN 0.810 nan 8.150 nan 0.000 0.497 147 E N 0.956 121.184 120.200 0.045 0.000 2.465 147 E HA 0.295 4.645 4.350 0.000 0.000 0.260 147 E C 1.251 177.871 176.600 0.033 0.000 0.980 147 E CA 1.115 57.535 56.400 0.034 0.000 0.927 147 E CB 0.025 29.739 29.700 0.024 0.000 0.934 147 E HN 1.333 nan 8.360 nan 0.000 0.459 148 G N 4.144 112.962 108.800 0.029 0.000 2.259 148 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 148 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 148 G C -0.179 174.738 174.900 0.029 0.000 1.001 148 G CA 0.063 45.178 45.100 0.026 0.000 0.627 148 G HN 0.617 nan 8.290 nan 0.000 0.501 149 D N 0.300 120.722 120.400 0.037 0.000 2.268 149 D HA 0.554 5.194 4.640 0.000 0.000 0.249 149 D C 0.678 176.991 176.300 0.021 0.000 1.008 149 D CA -0.412 53.609 54.000 0.036 0.000 0.939 149 D CB 1.944 42.781 40.800 0.060 0.000 1.170 149 D HN 0.121 nan 8.370 nan 0.000 0.468 150 V N 1.768 121.687 119.914 0.008 0.000 2.599 150 V HA -0.060 4.060 4.120 0.000 0.000 0.300 150 V C 0.465 176.544 176.094 -0.025 0.000 1.034 150 V CA 0.238 62.533 62.300 -0.008 0.000 1.115 150 V CB 0.755 32.570 31.823 -0.014 0.000 0.934 150 V HN 0.432 nan 8.190 nan 0.000 0.485 151 D N 7.814 128.198 120.400 -0.027 0.000 2.365 151 D HA 0.230 4.870 4.640 0.000 0.000 0.237 151 D C -1.218 175.050 176.300 -0.053 0.000 1.190 151 D CA -1.930 52.041 54.000 -0.047 0.000 0.867 151 D CB 1.747 42.530 40.800 -0.029 0.000 1.050 151 D HN 0.317 nan 8.370 nan 0.000 0.491 152 P HA 0.025 nan 4.420 nan 0.000 0.241 152 P C 0.083 177.351 177.300 -0.052 0.000 1.191 152 P CA -0.023 63.039 63.100 -0.063 0.000 0.771 152 P CB 0.371 32.023 31.700 -0.081 0.000 0.929 153 R N 0.478 120.946 120.500 -0.054 0.000 2.458 153 R HA 0.307 4.647 4.340 0.000 0.000 0.303 153 R C 1.398 177.681 176.300 -0.028 0.000 1.013 153 R CA 1.029 57.106 56.100 -0.038 0.000 1.026 153 R CB -0.553 29.725 30.300 -0.037 0.000 0.948 153 R HN 0.216 nan 8.270 nan 0.000 0.417 154 G N 2.313 111.099 108.800 -0.025 0.000 2.217 154 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 154 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 154 G C 0.216 175.101 174.900 -0.025 0.000 0.990 154 G CA -0.482 44.604 45.100 -0.022 0.000 0.627 154 G HN 0.429 nan 8.290 nan 0.000 0.522 155 L N 2.648 123.854 121.223 -0.028 0.000 2.436 155 L HA 0.399 4.739 4.340 0.000 0.000 0.265 155 L C -1.448 175.401 176.870 -0.036 0.000 1.168 155 L CA -1.869 52.954 54.840 -0.029 0.000 0.815 155 L CB 0.641 42.684 42.059 -0.028 0.000 1.109 155 L HN 0.016 nan 8.230 nan 0.000 0.462 156 P HA 0.096 nan 4.420 nan 0.000 0.279 156 P C -0.792 176.473 177.300 -0.059 0.000 1.239 156 P CA -0.265 62.804 63.100 -0.050 0.000 0.789 156 P CB 1.228 32.904 31.700 -0.040 0.000 0.933 157 V N 4.369 124.225 119.914 -0.098 0.000 2.385 157 V HA 0.128 4.248 4.120 0.000 0.000 0.269 157 V C 0.531 176.560 176.094 -0.108 0.000 1.043 157 V CA -0.428 61.804 62.300 -0.113 0.000 0.906 157 V CB 1.284 32.978 31.823 -0.216 0.000 0.995 157 V HN 0.266 nan 8.190 nan 0.000 0.467 158 V N 5.262 125.157 119.914 -0.031 0.000 2.370 158 V HA 0.694 4.814 4.120 0.000 0.000 0.279 158 V C 0.669 176.803 176.094 0.067 0.000 1.029 158 V CA -0.307 61.994 62.300 0.002 0.000 0.870 158 V CB 1.257 33.088 31.823 0.013 0.000 0.984 158 V HN 0.985 nan 8.190 nan 0.000 0.451 159 A N 4.235 127.118 122.820 0.104 0.000 2.257 159 A HA 0.775 5.096 4.320 0.000 0.000 0.290 159 A C 1.628 179.302 177.584 0.150 0.000 1.201 159 A CA 0.308 52.478 52.037 0.222 0.000 0.863 159 A CB 0.243 19.437 19.000 0.325 0.000 1.256 159 A HN 1.151 nan 8.150 nan 0.000 0.506 160 A N -0.417 122.493 122.820 0.149 0.000 2.015 160 A HA -0.081 4.239 4.320 0.000 0.000 0.219 160 A C 1.217 178.847 177.584 0.076 0.000 1.163 160 A CA 1.916 54.013 52.037 0.100 0.000 0.646 160 A CB -0.693 18.360 19.000 0.088 0.000 0.806 160 A HN 0.805 nan 8.150 nan 0.000 0.448 161 D N -1.795 118.652 120.400 0.078 0.000 2.336 161 D HA 0.252 4.892 4.640 0.000 0.000 0.229 161 D C 1.159 177.489 176.300 0.049 0.000 1.061 161 D CA 0.741 54.776 54.000 0.058 0.000 0.875 161 D CB -0.775 40.059 40.800 0.057 0.000 0.904 161 D HN 0.700 nan 8.370 nan 0.000 0.525 162 G N -0.491 108.341 108.800 0.053 0.000 2.162 162 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 162 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 162 G C 0.111 175.029 174.900 0.031 0.000 0.976 162 G CA 0.348 45.471 45.100 0.039 0.000 0.655 162 G HN 0.401 nan 8.290 nan 0.000 0.533 163 V N 0.638 120.574 119.914 0.037 0.000 2.481 163 V HA 0.430 4.550 4.120 0.000 0.000 0.286 163 V C 0.814 176.911 176.094 0.006 0.000 1.042 163 V CA -0.642 61.672 62.300 0.023 0.000 0.928 163 V CB 1.854 33.696 31.823 0.032 0.000 0.986 163 V HN 0.424 nan 8.190 nan 0.000 0.462 164 E N 2.795 122.985 120.200 -0.016 0.000 2.351 164 E HA 0.247 4.597 4.350 0.000 0.000 0.266 164 E C 0.711 177.260 176.600 -0.085 0.000 1.031 164 E CA 0.293 56.663 56.400 -0.051 0.000 0.911 164 E CB 1.066 30.738 29.700 -0.045 0.000 0.986 164 E HN 0.829 nan 8.360 nan 0.000 0.446 165 A N 3.828 126.539 122.820 -0.182 0.000 2.220 165 A HA 0.406 4.726 4.320 0.000 0.000 0.211 165 A C 0.775 178.170 177.584 -0.314 0.000 1.176 165 A CA 0.799 52.659 52.037 -0.295 0.000 0.834 165 A CB 0.398 18.977 19.000 -0.702 0.000 0.868 165 A HN 0.761 nan 8.150 nan 0.000 0.488 166 G N -2.337 106.313 108.800 -0.249 0.000 2.327 166 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 166 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 166 G C -1.198 173.622 174.900 -0.133 0.000 1.290 166 G CA 0.034 45.026 45.100 -0.180 0.000 0.857 166 G HN 0.231 nan 8.290 nan 0.000 0.520 167 T N 0.355 114.855 114.554 -0.090 0.000 2.848 167 T HA 0.554 4.904 4.350 0.000 0.000 0.285 167 T C 0.061 174.734 174.700 -0.044 0.000 0.995 167 T CA -0.364 61.700 62.100 -0.060 0.000 0.970 167 T CB 1.797 70.641 68.868 -0.041 0.000 0.976 167 T HN 0.697 nan 8.240 nan 0.000 0.441 168 V N 4.013 123.905 119.914 -0.037 0.000 2.585 168 V HA 0.177 4.297 4.120 0.000 0.000 0.296 168 V C 1.653 177.743 176.094 -0.008 0.000 1.035 168 V CA 0.580 62.869 62.300 -0.018 0.000 1.084 168 V CB 0.732 32.541 31.823 -0.025 0.000 0.953 168 V HN 1.194 nan 8.190 nan 0.000 0.483 169 T N -0.670 113.892 114.554 0.014 0.000 2.955 169 T HA 0.247 4.597 4.350 0.000 0.000 0.251 169 T C 0.233 174.947 174.700 0.024 0.000 1.002 169 T CA 0.045 62.155 62.100 0.017 0.000 0.970 169 T CB 0.582 69.467 68.868 0.028 0.000 1.091 169 T HN 0.588 nan 8.240 nan 0.000 0.495 170 D N -0.334 120.097 120.400 0.053 0.000 2.665 170 D HA 0.574 5.214 4.640 0.000 0.000 0.287 170 D C -1.956 174.392 176.300 0.079 0.000 1.266 170 D CA -0.638 53.390 54.000 0.046 0.000 0.830 170 D CB 2.018 42.850 40.800 0.053 0.000 1.356 170 D HN 0.091 nan 8.370 nan 0.000 0.437 171 L N 0.614 121.852 121.223 0.025 0.000 2.346 171 L HA 0.554 4.894 4.340 0.000 0.000 0.274 171 L C -0.827 176.185 176.870 0.237 0.000 1.007 171 L CA -0.537 54.320 54.840 0.028 0.000 0.818 171 L CB 1.470 43.256 42.059 -0.455 0.000 1.284 171 L HN 0.250 nan 8.230 nan 0.000 0.424 172 W N 2.857 124.226 121.300 0.116 0.000 2.349 172 W HA 0.668 5.328 4.660 0.000 0.000 0.309 172 W C -0.240 176.436 176.519 0.262 0.000 1.083 172 W CA -0.632 56.818 57.345 0.175 0.000 1.224 172 W CB 1.501 31.082 29.460 0.202 0.000 1.256 172 W HN 0.162 nan 8.180 nan 0.000 0.461 173 V N 4.639 124.729 119.914 0.293 0.000 2.630 173 V HA 0.325 4.445 4.120 0.000 0.000 0.305 173 V C -0.528 175.547 176.094 -0.033 0.000 1.046 173 V CA -0.669 61.685 62.300 0.090 0.000 0.934 173 V CB 1.723 33.420 31.823 -0.210 0.000 1.003 173 V HN 0.414 nan 8.190 nan 0.000 0.451 174 D N 5.121 125.505 120.400 -0.026 0.000 2.365 174 D HA 0.233 4.873 4.640 0.000 0.000 0.237 174 D C 1.091 177.332 176.300 -0.099 0.000 1.190 174 D CA -0.085 53.924 54.000 0.015 0.000 0.867 174 D CB 0.911 41.794 40.800 0.139 0.000 1.050 174 D HN 0.559 nan 8.370 nan 0.000 0.491 175 R N 1.906 122.288 120.500 -0.196 0.000 2.189 175 R HA -0.027 4.314 4.340 0.000 0.000 0.218 175 R C 1.700 178.112 176.300 0.186 0.000 1.074 175 R CA 0.531 56.491 56.100 -0.233 0.000 0.991 175 R CB 0.203 30.363 30.300 -0.233 0.000 0.883 175 R HN 0.310 nan 8.270 nan 0.000 0.457 176 S N 0.696 116.484 115.700 0.146 0.000 2.425 176 S HA -0.021 4.450 4.470 0.000 0.000 0.225 176 S C 1.242 175.934 174.600 0.154 0.000 1.024 176 S CA 0.839 59.132 58.200 0.155 0.000 0.951 176 S CB 0.210 63.467 63.200 0.095 0.000 0.796 176 S HN 0.367 nan 8.310 nan 0.000 0.498 177 E N -0.355 119.950 120.200 0.175 0.000 2.526 177 E HA 0.129 4.479 4.350 0.000 0.000 0.208 177 E C -0.888 175.858 176.600 0.244 0.000 0.997 177 E CA -0.165 56.306 56.400 0.118 0.000 0.961 177 E CB 0.355 30.090 29.700 0.058 0.000 1.030 177 E HN 0.351 nan 8.360 nan 0.000 0.483 178 H N -0.382 118.763 119.070 0.126 0.000 2.750 178 H HA -0.226 4.330 4.556 0.000 0.000 0.327 178 H C -1.550 173.827 175.328 0.082 0.000 1.199 178 H CA 0.759 56.899 56.048 0.153 0.000 1.149 178 H CB -2.260 27.587 29.762 0.142 0.000 1.543 178 H HN 0.267 nan 8.280 nan 0.000 0.427 179 Y N 0.318 120.563 120.300 -0.091 0.000 2.390 179 Y HA 0.399 4.949 4.550 0.000 0.000 0.324 179 Y C -1.330 174.480 175.900 -0.150 0.000 1.151 179 Y CA -1.584 56.444 58.100 -0.121 0.000 1.053 179 Y CB 0.653 39.103 38.460 -0.016 0.000 1.277 179 Y HN 0.043 nan 8.280 nan 0.000 0.432 180 F N 5.758 125.492 119.950 -0.360 0.000 2.484 180 F HA 0.420 4.947 4.527 0.000 0.000 0.360 180 F C 1.256 176.805 175.800 -0.419 0.000 1.101 180 F CA 0.209 58.045 58.000 -0.275 0.000 1.251 180 F CB 1.037 39.915 39.000 -0.202 0.000 1.132 180 F HN 0.573 nan 8.300 nan 0.000 0.570 181 R N 1.470 121.978 120.500 0.013 0.000 2.412 181 R HA 0.190 4.530 4.340 0.000 0.000 0.212 181 R C -0.919 175.099 176.300 -0.470 0.000 0.878 181 R CA 0.090 56.053 56.100 -0.228 0.000 1.022 181 R CB 0.587 30.787 30.300 -0.167 0.000 1.265 181 R HN 0.522 nan 8.270 nan 0.000 0.620 182 Y N 0.129 120.487 120.300 0.097 0.000 2.553 182 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 182 Y C -0.303 175.620 175.900 0.038 0.000 1.019 182 Y CA -0.994 57.112 58.100 0.010 0.000 1.032 182 Y CB 1.657 40.033 38.460 -0.140 0.000 1.284 182 Y HN -0.249 nan 8.280 nan 0.000 0.466 183 L N 1.701 123.010 121.223 0.144 0.000 2.344 183 L HA 0.538 4.879 4.340 0.000 0.000 0.272 183 L C -0.324 176.612 176.870 0.111 0.000 1.035 183 L CA -0.762 54.142 54.840 0.108 0.000 0.807 183 L CB 1.836 43.914 42.059 0.031 0.000 1.237 183 L HN 0.649 nan 8.230 nan 0.000 0.442 184 E N 2.825 123.117 120.200 0.153 0.000 2.183 184 E HA 0.636 4.986 4.350 0.000 0.000 0.271 184 E C -1.543 175.110 176.600 0.087 0.000 0.919 184 E CA -0.711 55.767 56.400 0.130 0.000 0.781 184 E CB 1.768 31.655 29.700 0.312 0.000 1.140 184 E HN 0.489 nan 8.360 nan 0.000 0.402 185 L N 0.418 121.676 121.223 0.059 0.000 2.371 185 L HA 0.687 5.027 4.340 0.000 0.000 0.262 185 L C -0.635 176.244 176.870 0.014 0.000 1.006 185 L CA -1.015 53.837 54.840 0.020 0.000 0.818 185 L CB 2.207 44.255 42.059 -0.019 0.000 1.354 185 L HN 0.237 nan 8.230 nan 0.000 0.415 186 S N 1.000 116.696 115.700 -0.007 0.000 2.489 186 S HA 0.475 4.945 4.470 0.000 0.000 0.277 186 S C -0.078 174.501 174.600 -0.035 0.000 1.230 186 S CA -0.543 57.650 58.200 -0.011 0.000 1.053 186 S CB 1.294 64.487 63.200 -0.011 0.000 0.955 186 S HN 0.424 nan 8.310 nan 0.000 0.488 187 V N 3.745 123.646 119.914 -0.022 0.000 2.455 187 V HA 0.334 4.454 4.120 0.000 0.000 0.273 187 V C 0.716 176.791 176.094 -0.033 0.000 1.045 187 V CA -0.824 61.456 62.300 -0.034 0.000 0.976 187 V CB 0.564 32.400 31.823 0.021 0.000 0.993 187 V HN 0.988 nan 8.190 nan 0.000 0.475 188 A N 4.486 127.274 122.820 -0.054 0.000 2.524 188 A HA 0.490 4.810 4.320 0.000 0.000 0.250 188 A C 1.564 179.139 177.584 -0.016 0.000 1.078 188 A CA 0.587 52.601 52.037 -0.037 0.000 0.761 188 A CB -0.565 18.406 19.000 -0.048 0.000 1.012 188 A HN 2.125 nan 8.150 nan 0.000 0.500 189 G N 1.722 110.516 108.800 -0.011 0.000 2.184 189 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 189 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 189 G C 0.806 175.706 174.900 0.000 0.000 0.975 189 G CA 0.795 45.893 45.100 -0.004 0.000 0.642 189 G HN 1.229 nan 8.290 nan 0.000 0.536 190 S N -0.251 115.449 115.700 0.000 0.000 2.603 190 S HA 0.567 5.037 4.470 0.000 0.000 0.232 190 S C 1.439 176.038 174.600 -0.003 0.000 1.016 190 S CA 1.082 59.283 58.200 0.002 0.000 0.976 190 S CB 0.593 63.799 63.200 0.010 0.000 0.921 190 S HN 2.137 nan 8.310 nan 0.000 0.516 191 A N 2.250 125.068 122.820 -0.004 0.000 2.687 191 A HA -0.224 4.096 4.320 0.000 0.000 0.299 191 A C 0.430 178.011 177.584 -0.006 0.000 1.497 191 A CA 1.431 53.465 52.037 -0.005 0.000 0.751 191 A CB -1.691 17.306 19.000 -0.005 0.000 1.048 191 A HN 0.708 nan 8.150 nan 0.000 0.464 192 R N -1.844 118.653 120.500 -0.004 0.000 2.692 192 R HA 0.793 5.133 4.340 0.000 0.000 0.269 192 R C -0.504 175.796 176.300 0.001 0.000 1.030 192 R CA -0.102 55.995 56.100 -0.005 0.000 0.882 192 R CB 0.683 30.974 30.300 -0.014 0.000 1.250 192 R HN 0.553 nan 8.270 nan 0.000 0.465 193 T N -0.142 114.415 114.554 0.004 0.000 2.928 193 T HA 0.800 5.150 4.350 0.000 0.000 0.284 193 T C -0.954 173.749 174.700 0.005 0.000 1.008 193 T CA -0.098 62.011 62.100 0.016 0.000 1.057 193 T CB 1.252 70.140 68.868 0.034 0.000 1.018 193 T HN 0.744 nan 8.240 nan 0.000 0.493 194 A N 3.234 126.068 122.820 0.023 0.000 2.515 194 A HA 0.757 5.077 4.320 0.000 0.000 0.298 194 A C -1.658 175.933 177.584 0.013 0.000 1.059 194 A CA -0.650 51.400 52.037 0.022 0.000 0.698 194 A CB 1.224 20.296 19.000 0.119 0.000 1.289 194 A HN 0.681 nan 8.150 nan 0.000 0.404 195 L N 1.356 122.540 121.223 -0.066 0.000 2.360 195 L HA 0.701 5.041 4.340 0.000 0.000 0.271 195 L C -0.165 176.761 176.870 0.093 0.000 1.057 195 L CA -0.267 54.501 54.840 -0.121 0.000 0.803 195 L CB 1.536 43.298 42.059 -0.494 0.000 1.207 195 L HN 0.682 nan 8.230 nan 0.000 0.445 196 I N 3.002 123.620 120.570 0.080 0.000 2.569 196 I HA 0.486 4.656 4.170 0.000 0.000 0.290 196 I C -2.528 173.628 176.117 0.066 0.000 1.088 196 I CA -2.124 59.107 61.300 -0.116 0.000 1.047 196 I CB 2.703 40.554 38.000 -0.248 0.000 1.237 196 I HN 0.407 nan 8.210 nan 0.000 0.421 197 P HA 0.133 nan 4.420 nan 0.000 0.268 197 P C 0.542 177.807 177.300 -0.057 0.000 1.205 197 P CA -0.018 63.062 63.100 -0.033 0.000 0.771 197 P CB 0.749 32.527 31.700 0.129 0.000 0.858 198 L N 2.143 123.280 121.223 -0.144 0.000 2.275 198 L HA -0.092 4.249 4.340 0.000 0.000 0.215 198 L C 2.420 179.234 176.870 -0.094 0.000 1.119 198 L CA 1.575 56.357 54.840 -0.097 0.000 0.790 198 L CB -0.852 41.134 42.059 -0.122 0.000 0.919 198 L HN 0.578 nan 8.230 nan 0.000 0.443 199 G N -0.859 107.853 108.800 -0.147 0.000 2.470 199 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 199 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 199 G C 1.077 175.777 174.900 -0.333 0.000 1.121 199 G CA 0.232 45.188 45.100 -0.240 0.000 0.766 199 G HN 0.310 nan 8.290 nan 0.000 0.553 200 F N 0.350 120.242 119.950 -0.096 0.000 2.765 200 F HA 0.323 4.850 4.527 0.000 0.000 0.302 200 F C 0.841 176.598 175.800 -0.072 0.000 1.111 200 F CA -1.036 56.908 58.000 -0.093 0.000 1.359 200 F CB 0.087 38.972 39.000 -0.191 0.000 1.097 200 F HN -0.079 nan 8.300 nan 0.000 0.577 201 C N 0.712 120.045 119.300 0.055 0.000 2.303 201 C HA 0.329 4.789 4.460 0.000 0.000 0.326 201 C C 0.143 175.145 174.990 0.020 0.000 1.285 201 C CA -1.131 57.910 59.018 0.038 0.000 1.675 201 C CB 0.346 28.091 27.740 0.008 0.000 2.289 201 C HN 0.166 nan 8.230 nan 0.000 0.512 202 D N 2.701 123.120 120.400 0.031 0.000 2.411 202 D HA 0.240 4.880 4.640 0.000 0.000 0.225 202 D C -0.305 176.002 176.300 0.012 0.000 1.156 202 D CA -0.057 53.954 54.000 0.019 0.000 0.874 202 D CB 0.931 41.748 40.800 0.028 0.000 1.034 202 D HN 0.324 nan 8.370 nan 0.000 0.502 203 V N 5.517 125.432 119.914 0.002 0.000 2.387 203 V HA 0.174 4.294 4.120 0.000 0.000 0.260 203 V C 0.816 176.909 176.094 -0.001 0.000 1.054 203 V CA -0.131 62.166 62.300 -0.005 0.000 0.967 203 V CB 0.287 32.102 31.823 -0.014 0.000 1.036 203 V HN 0.346 nan 8.190 nan 0.000 0.481 204 K N 3.290 123.690 120.400 -0.001 0.000 2.245 204 K HA 0.510 4.830 4.320 0.000 0.000 0.234 204 K C 0.810 177.408 176.600 -0.003 0.000 1.021 204 K CA -0.931 55.357 56.287 0.001 0.000 0.898 204 K CB 1.673 34.176 32.500 0.004 0.000 1.163 204 K HN 0.300 nan 8.250 nan 0.000 0.459 205 K N 0.873 121.272 120.400 -0.002 0.000 2.211 205 K HA -0.122 4.198 4.320 0.000 0.000 0.203 205 K C 0.648 177.245 176.600 -0.006 0.000 1.050 205 K CA 1.626 57.911 56.287 -0.004 0.000 0.945 205 K CB 0.109 32.608 32.500 -0.001 0.000 0.732 205 K HN 0.593 nan 8.250 nan 0.000 0.451 206 D N 0.155 120.552 120.400 -0.005 0.000 2.469 206 D HA 0.003 4.644 4.640 0.000 0.000 0.213 206 D C 0.032 176.327 176.300 -0.009 0.000 1.135 206 D CA -0.022 53.974 54.000 -0.007 0.000 0.834 206 D CB 0.269 41.067 40.800 -0.004 0.000 1.009 206 D HN 0.162 nan 8.370 nan 0.000 0.507 207 K N -0.536 119.859 120.400 -0.008 0.000 2.642 207 K HA 0.397 4.717 4.320 0.000 0.000 0.290 207 K C -1.692 174.904 176.600 -0.006 0.000 1.006 207 K CA -0.886 55.396 56.287 -0.010 0.000 0.869 207 K CB 0.992 33.489 32.500 -0.005 0.000 1.499 207 K HN -0.229 nan 8.250 nan 0.000 0.403 208 I N 2.353 122.919 120.570 -0.007 0.000 2.330 208 I HA 0.261 4.431 4.170 0.000 0.000 0.289 208 I C -0.268 175.863 176.117 0.023 0.000 1.001 208 I CA -0.972 60.331 61.300 0.004 0.000 1.193 208 I CB 1.260 39.259 38.000 -0.001 0.000 1.345 208 I HN 0.429 nan 8.210 nan 0.000 0.461 209 V N 7.324 127.260 119.914 0.037 0.000 2.439 209 V HA 0.396 4.516 4.120 0.000 0.000 0.282 209 V C 0.200 176.349 176.094 0.091 0.000 1.039 209 V CA -0.595 61.739 62.300 0.057 0.000 0.913 209 V CB 2.061 33.912 31.823 0.047 0.000 0.983 209 V HN 0.434 nan 8.190 nan 0.000 0.460 210 V N 4.357 124.353 119.914 0.137 0.000 2.380 210 V HA 0.247 4.367 4.120 0.000 0.000 0.286 210 V C 0.923 177.126 176.094 0.182 0.000 1.015 210 V CA 0.027 62.442 62.300 0.192 0.000 0.834 210 V CB 1.496 33.511 31.823 0.319 0.000 1.009 210 V HN 1.037 nan 8.190 nan 0.000 0.428 211 T N -0.969 113.676 114.554 0.152 0.000 3.107 211 T HA -0.050 4.300 4.350 0.000 0.000 0.249 211 T C 1.730 176.505 174.700 0.125 0.000 1.096 211 T CA 0.728 62.902 62.100 0.124 0.000 1.012 211 T CB 0.111 69.036 68.868 0.095 0.000 0.977 211 T HN 0.651 nan 8.240 nan 0.000 0.527 212 S N 2.127 117.922 115.700 0.158 0.000 2.387 212 S HA 0.189 4.659 4.470 0.000 0.000 0.226 212 S C 0.894 175.511 174.600 0.029 0.000 1.026 212 S CA 0.052 58.323 58.200 0.119 0.000 0.972 212 S CB -0.764 62.516 63.200 0.134 0.000 0.814 212 S HN 0.860 nan 8.310 nan 0.000 0.477 213 I N -1.995 118.593 120.570 0.029 0.000 3.042 213 I HA 0.599 4.769 4.170 0.000 0.000 0.310 213 I C -0.780 175.374 176.117 0.063 0.000 1.117 213 I CA -1.604 59.673 61.300 -0.038 0.000 1.003 213 I CB 1.645 39.519 38.000 -0.210 0.000 1.228 213 I HN -0.041 nan 8.210 nan 0.000 0.443 214 L N 1.985 123.244 121.223 0.060 0.000 2.456 214 L HA 0.292 4.632 4.340 0.000 0.000 0.257 214 L C 1.773 178.774 176.870 0.219 0.000 1.162 214 L CA -0.243 54.668 54.840 0.118 0.000 0.808 214 L CB 1.448 43.552 42.059 0.074 0.000 1.136 214 L HN 0.979 nan 8.230 nan 0.000 0.466 215 S N -0.028 115.809 115.700 0.228 0.000 2.359 215 S HA -0.242 4.228 4.470 0.000 0.000 0.224 215 S C 1.467 176.226 174.600 0.265 0.000 1.035 215 S CA 1.414 59.780 58.200 0.276 0.000 1.018 215 S CB -0.607 62.669 63.200 0.125 0.000 0.876 215 S HN 0.827 nan 8.310 nan 0.000 0.448 216 E N 1.463 121.756 120.200 0.156 0.000 2.160 216 E HA -0.276 4.075 4.350 0.000 0.000 0.195 216 E C 1.961 178.639 176.600 0.129 0.000 0.991 216 E CA 1.403 57.872 56.400 0.116 0.000 0.810 216 E CB -0.542 29.200 29.700 0.070 0.000 0.742 216 E HN 0.698 nan 8.360 nan 0.000 0.466 217 Q N -0.486 119.390 119.800 0.127 0.000 2.435 217 Q HA 0.022 4.362 4.340 0.000 0.000 0.207 217 Q C 1.388 177.431 176.000 0.072 0.000 0.956 217 Q CA 0.578 56.433 55.803 0.086 0.000 0.917 217 Q CB -0.101 28.640 28.738 0.004 0.000 0.997 217 Q HN 0.297 nan 8.270 nan 0.000 0.497 218 F N 0.284 120.266 119.950 0.055 0.000 2.333 218 F HA -0.151 4.376 4.527 0.000 0.000 0.300 218 F C 2.186 177.945 175.800 -0.068 0.000 1.083 218 F CA 0.840 58.840 58.000 0.001 0.000 1.395 218 F CB -0.160 38.862 39.000 0.037 0.000 1.056 218 F HN 0.107 nan 8.300 nan 0.000 0.529 219 A N 0.020 122.908 122.820 0.113 0.000 2.019 219 A HA -0.205 4.115 4.320 0.000 0.000 0.219 219 A C 1.559 179.110 177.584 -0.055 0.000 1.164 219 A CA 1.896 53.952 52.037 0.032 0.000 0.644 219 A CB -0.781 18.242 19.000 0.037 0.000 0.805 219 A HN 0.513 nan 8.150 nan 0.000 0.449 220 N N -0.824 117.809 118.700 -0.112 0.000 2.238 220 N HA 0.253 4.993 4.740 0.000 0.000 0.222 220 N C -0.728 174.398 175.510 -0.640 0.000 1.133 220 N CA -0.390 52.537 53.050 -0.205 0.000 0.854 220 N CB 1.015 39.488 38.487 -0.023 0.000 1.041 220 N HN 0.149 nan 8.380 nan 0.000 0.510 221 V N 2.903 122.308 119.914 -0.848 0.000 2.617 221 V HA 0.009 4.129 4.120 0.000 0.000 0.304 221 V C -1.824 173.891 176.094 -0.631 0.000 1.040 221 V CA -0.907 60.702 62.300 -1.152 0.000 1.149 221 V CB 0.124 31.556 31.823 -0.652 0.000 0.914 221 V HN 0.094 nan 8.190 nan 0.000 0.487 222 P HA 0.081 nan 4.420 nan 0.000 0.263 222 P C -0.371 176.783 177.300 -0.242 0.000 1.175 222 P CA 0.375 63.289 63.100 -0.310 0.000 0.761 222 P CB 0.354 31.898 31.700 -0.259 0.000 0.794 223 R N 2.271 122.660 120.500 -0.185 0.000 2.428 223 R HA 0.451 4.791 4.340 0.000 0.000 0.294 223 R C 0.045 176.263 176.300 -0.136 0.000 1.000 223 R CA -0.896 55.118 56.100 -0.144 0.000 0.960 223 R CB 0.701 30.937 30.300 -0.105 0.000 1.076 223 R HN 0.432 nan 8.270 nan 0.000 0.475 224 L N 2.210 123.356 121.223 -0.128 0.000 2.436 224 L HA 0.058 4.398 4.340 0.000 0.000 0.265 224 L C 1.512 178.344 176.870 -0.063 0.000 1.168 224 L CA -0.194 54.580 54.840 -0.111 0.000 0.815 224 L CB 0.856 42.850 42.059 -0.109 0.000 1.109 224 L HN 0.643 nan 8.230 nan 0.000 0.462 225 Q N 1.104 120.874 119.800 -0.049 0.000 2.119 225 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 225 Q C 0.139 176.135 176.000 -0.007 0.000 0.972 225 Q CA 1.073 56.859 55.803 -0.029 0.000 0.847 225 Q CB 0.368 29.091 28.738 -0.025 0.000 0.903 225 Q HN 0.720 nan 8.270 nan 0.000 0.433 226 S N -1.124 114.583 115.700 0.011 0.000 2.677 226 S HA 0.480 4.950 4.470 0.000 0.000 0.304 226 S C 0.164 174.809 174.600 0.076 0.000 1.108 226 S CA -0.792 57.429 58.200 0.035 0.000 0.944 226 S CB 1.656 64.880 63.200 0.039 0.000 1.127 226 S HN 0.115 nan 8.310 nan 0.000 0.511 227 R N 0.957 121.505 120.500 0.081 0.000 2.140 227 R HA 0.243 4.583 4.340 0.000 0.000 0.213 227 R C 0.043 176.454 176.300 0.184 0.000 1.059 227 R CA 0.856 57.024 56.100 0.115 0.000 1.000 227 R CB -0.045 30.290 30.300 0.058 0.000 0.910 227 R HN 0.418 nan 8.270 nan 0.000 0.455 228 D N -0.038 120.420 120.400 0.095 0.000 2.513 228 D HA 0.068 4.708 4.640 0.000 0.000 0.222 228 D C -0.297 175.975 176.300 -0.047 0.000 1.210 228 D CA 0.128 54.081 54.000 -0.078 0.000 0.825 228 D CB 0.562 41.287 40.800 -0.126 0.000 1.037 228 D HN 0.330 nan 8.370 nan 0.000 0.506 229 Q N -0.375 119.548 119.800 0.205 0.000 2.511 229 Q HA 0.636 4.976 4.340 0.000 0.000 0.289 229 Q C -1.418 174.754 176.000 0.287 0.000 1.021 229 Q CA -0.976 54.968 55.803 0.235 0.000 0.785 229 Q CB 2.599 31.390 28.738 0.088 0.000 1.472 229 Q HN 0.032 nan 8.270 nan 0.000 0.411 230 I N 1.291 121.983 120.570 0.204 0.000 2.656 230 I HA 0.460 4.630 4.170 0.000 0.000 0.292 230 I C -0.800 175.327 176.117 0.017 0.000 1.144 230 I CA -0.514 60.806 61.300 0.033 0.000 1.038 230 I CB 2.596 40.511 38.000 -0.141 0.000 1.244 230 I HN 0.980 nan 8.210 nan 0.000 0.420 231 T N 3.849 118.392 114.554 -0.019 0.000 2.902 231 T HA 0.380 4.730 4.350 0.000 0.000 0.280 231 T C 1.270 175.969 174.700 -0.002 0.000 0.992 231 T CA -0.661 61.437 62.100 -0.004 0.000 1.015 231 T CB 1.340 70.201 68.868 -0.013 0.000 1.044 231 T HN 0.610 nan 8.240 nan 0.000 0.520 232 L N 0.170 121.405 121.223 0.021 0.000 2.042 232 L HA -0.057 4.283 4.340 0.000 0.000 0.210 232 L C 3.206 180.092 176.870 0.027 0.000 1.076 232 L CA 1.502 56.364 54.840 0.038 0.000 0.749 232 L CB -0.495 41.591 42.059 0.046 0.000 0.893 232 L HN 0.762 nan 8.230 nan 0.000 0.432 233 R N 0.251 120.757 120.500 0.009 0.000 2.092 233 R HA -0.159 4.181 4.340 0.000 0.000 0.231 233 R C 2.120 178.368 176.300 -0.086 0.000 1.119 233 R CA 1.324 57.419 56.100 -0.009 0.000 0.970 233 R CB 0.001 30.295 30.300 -0.011 0.000 0.864 233 R HN 0.408 nan 8.270 nan 0.000 0.440 234 E N 0.179 120.318 120.200 -0.102 0.000 2.077 234 E HA -0.194 4.156 4.350 0.000 0.000 0.193 234 E C 1.856 178.377 176.600 -0.132 0.000 0.989 234 E CA 1.339 57.648 56.400 -0.153 0.000 0.800 234 E CB 0.038 29.645 29.700 -0.155 0.000 0.746 234 E HN 0.452 nan 8.360 nan 0.000 0.452 235 E N 0.749 120.905 120.200 -0.074 0.000 2.085 235 E HA -0.220 4.130 4.350 0.000 0.000 0.194 235 E C 1.674 178.330 176.600 0.094 0.000 0.994 235 E CA 1.258 57.666 56.400 0.013 0.000 0.801 235 E CB -0.072 29.699 29.700 0.119 0.000 0.743 235 E HN 0.192 nan 8.360 nan 0.000 0.453 236 D N 0.485 120.930 120.400 0.076 0.000 2.097 236 D HA -0.111 4.529 4.640 0.000 0.000 0.195 236 D C 1.779 178.143 176.300 0.106 0.000 0.989 236 D CA 1.103 55.178 54.000 0.124 0.000 0.827 236 D CB 0.062 40.953 40.800 0.151 0.000 0.966 236 D HN 0.019 nan 8.370 nan 0.000 0.456 237 K N -0.143 120.220 120.400 -0.061 0.000 2.057 237 K HA -0.085 4.235 4.320 0.000 0.000 0.207 237 K C 2.094 178.681 176.600 -0.021 0.000 1.049 237 K CA 0.734 56.920 56.287 -0.167 0.000 0.931 237 K CB -0.105 32.136 32.500 -0.432 0.000 0.714 237 K HN 0.034 nan 8.250 nan 0.000 0.440 238 V N 0.937 120.841 119.914 -0.017 0.000 2.270 238 V HA -0.230 3.890 4.120 0.000 0.000 0.245 238 V C 2.165 178.406 176.094 0.245 0.000 1.043 238 V CA 1.849 64.178 62.300 0.049 0.000 1.014 238 V CB -0.353 31.463 31.823 -0.011 0.000 0.645 238 V HN 0.254 nan 8.190 nan 0.000 0.447 239 S N 0.378 116.252 115.700 0.291 0.000 2.359 239 S HA -0.196 4.274 4.470 0.000 0.000 0.224 239 S C 2.202 176.986 174.600 0.307 0.000 1.035 239 S CA 1.515 59.942 58.200 0.380 0.000 1.018 239 S CB -0.557 62.850 63.200 0.345 0.000 0.876 239 S HN 0.648 nan 8.310 nan 0.000 0.448 240 A N 0.243 123.203 122.820 0.233 0.000 1.972 240 A HA -0.110 4.210 4.320 0.000 0.000 0.219 240 A C 1.914 179.564 177.584 0.110 0.000 1.169 240 A CA 1.432 53.583 52.037 0.190 0.000 0.635 240 A CB -0.886 18.247 19.000 0.222 0.000 0.810 240 A HN 0.591 nan 8.150 nan 0.000 0.446 241 Y N -0.810 119.449 120.300 -0.069 0.000 2.145 241 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 241 Y C 2.164 177.831 175.900 -0.388 0.000 1.145 241 Y CA 2.224 60.178 58.100 -0.244 0.000 1.148 241 Y CB -0.395 37.827 38.460 -0.398 0.000 0.981 241 Y HN 0.401 nan 8.280 nan 0.000 0.507 242 Y N -0.672 119.477 120.300 -0.251 0.000 2.200 242 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 242 Y C 2.621 178.172 175.900 -0.582 0.000 1.137 242 Y CA 1.087 58.788 58.100 -0.664 0.000 1.163 242 Y CB -1.046 36.574 38.460 -1.399 0.000 0.988 242 Y HN 0.202 nan 8.280 nan 0.000 0.518 243 A N 0.347 123.084 122.820 -0.138 0.000 1.940 243 A HA -0.144 4.176 4.320 0.000 0.000 0.219 243 A C 2.585 180.180 177.584 0.018 0.000 1.176 243 A CA 1.782 53.925 52.037 0.176 0.000 0.631 243 A CB -1.542 17.629 19.000 0.286 0.000 0.814 243 A HN 0.482 nan 8.150 nan 0.000 0.446 244 G N -0.549 108.214 108.800 -0.061 0.000 2.442 244 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 244 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 244 G C 1.471 176.311 174.900 -0.100 0.000 1.141 244 G CA 1.254 46.317 45.100 -0.062 0.000 0.763 244 G HN 0.746 nan 8.290 nan 0.000 0.554 245 G N 0.723 109.416 108.800 -0.178 0.000 2.443 245 G HA2 -0.075 3.885 3.960 0.000 0.000 0.219 245 G HA3 -0.075 3.885 3.960 0.000 0.000 0.219 245 G C 1.741 176.601 174.900 -0.068 0.000 1.131 245 G CA 0.540 45.557 45.100 -0.138 0.000 0.775 245 G HN 0.446 nan 8.290 nan 0.000 0.547 246 L N -0.766 120.434 121.223 -0.039 0.000 2.127 246 L HA -0.031 4.309 4.340 0.000 0.000 0.211 246 L C 2.545 179.358 176.870 -0.095 0.000 1.089 246 L CA 0.605 55.435 54.840 -0.017 0.000 0.757 246 L CB -0.241 41.839 42.059 0.035 0.000 0.899 246 L HN 0.231 nan 8.230 nan 0.000 0.434 247 L N -2.592 118.499 121.223 -0.220 0.000 2.515 247 L HA 0.029 4.369 4.340 0.000 0.000 0.223 247 L C 1.160 177.809 176.870 -0.369 0.000 1.079 247 L CA 1.081 55.689 54.840 -0.387 0.000 0.857 247 L CB 0.195 41.840 42.059 -0.690 0.000 1.050 247 L HN 0.073 nan 8.230 nan 0.000 0.476 248 Y N -2.062 118.198 120.300 -0.067 0.000 2.527 248 Y HA 0.457 5.007 4.550 0.000 0.000 0.247 248 Y C 2.002 177.849 175.900 -0.089 0.000 1.138 248 Y CA -0.275 57.777 58.100 -0.081 0.000 1.228 248 Y CB -0.649 37.745 38.460 -0.110 0.000 1.252 248 Y HN 0.073 nan 8.280 nan 0.000 0.531 249 A N 0.231 123.072 122.820 0.034 0.000 1.972 249 A HA -0.048 4.272 4.320 0.000 0.000 0.219 249 A C 1.372 178.966 177.584 0.017 0.000 1.169 249 A CA 1.974 54.010 52.037 -0.003 0.000 0.635 249 A CB -0.743 18.248 19.000 -0.014 0.000 0.810 249 A HN 0.297 nan 8.150 nan 0.000 0.446 250 T N -6.232 108.340 114.554 0.030 0.000 2.906 250 T HA 0.557 4.907 4.350 0.000 0.000 0.295 250 T C -2.422 172.304 174.700 0.044 0.000 1.075 250 T CA -1.555 60.563 62.100 0.030 0.000 1.005 250 T CB 1.848 70.730 68.868 0.023 0.000 1.136 250 T HN -0.099 nan 8.240 nan 0.000 0.498 251 P HA -0.076 nan 4.420 nan 0.000 0.218 251 P C 1.302 178.625 177.300 0.037 0.000 1.148 251 P CA 0.935 64.061 63.100 0.045 0.000 0.822 251 P CB 0.164 31.881 31.700 0.028 0.000 0.784 252 E N 0.038 120.253 120.200 0.025 0.000 2.153 252 E HA -0.209 4.141 4.350 0.000 0.000 0.194 252 E C 1.988 178.595 176.600 0.010 0.000 0.988 252 E CA 0.840 57.250 56.400 0.017 0.000 0.811 252 E CB -0.123 29.586 29.700 0.014 0.000 0.746 252 E HN 0.133 nan 8.360 nan 0.000 0.466 253 R N -0.337 120.167 120.500 0.007 0.000 2.148 253 R HA -0.055 4.285 4.340 0.000 0.000 0.227 253 R C 2.202 178.478 176.300 -0.039 0.000 1.103 253 R CA 0.904 56.994 56.100 -0.016 0.000 0.983 253 R CB -0.098 30.187 30.300 -0.026 0.000 0.874 253 R HN 0.145 nan 8.270 nan 0.000 0.451 254 A N 0.826 123.631 122.820 -0.025 0.000 2.067 254 A HA -0.029 4.291 4.320 0.000 0.000 0.217 254 A C 0.543 178.117 177.584 -0.016 0.000 1.156 254 A CA 0.634 52.647 52.037 -0.040 0.000 0.683 254 A CB 0.097 19.111 19.000 0.022 0.000 0.808 254 A HN 0.067 nan 8.150 nan 0.000 0.455 255 E N 0.808 121.007 120.200 -0.002 0.000 2.342 255 E HA 0.270 4.620 4.350 0.000 0.000 0.257 255 E C 0.464 177.062 176.600 -0.003 0.000 1.150 255 E CA 0.055 56.456 56.400 0.003 0.000 0.926 255 E CB 0.498 30.203 29.700 0.008 0.000 1.074 255 E HN 0.338 nan 8.360 nan 0.000 0.449 256 S N 0.704 116.404 115.700 -0.000 0.000 2.702 256 S HA -0.073 4.397 4.470 0.000 0.000 0.314 256 S C 1.248 175.847 174.600 -0.001 0.000 1.244 256 S CA -0.147 58.053 58.200 -0.001 0.000 1.058 256 S CB 0.024 63.225 63.200 0.002 0.000 0.783 256 S HN 0.495 nan 8.310 nan 0.000 0.503 257 L N 2.579 123.800 121.223 -0.003 0.000 2.217 257 L HA 0.130 4.470 4.340 0.000 0.000 0.211 257 L C 0.744 177.614 176.870 0.001 0.000 1.107 257 L CA 0.815 55.654 54.840 -0.002 0.000 0.783 257 L CB -0.405 41.652 42.059 -0.003 0.000 0.919 257 L HN 0.643 nan 8.230 nan 0.000 0.442 258 L N 0.000 121.224 121.223 0.001 0.000 2.949 258 L HA 0.000 4.340 4.340 0.000 0.000 0.249 258 L CA 0.000 54.841 54.840 0.002 0.000 0.813 258 L CB 0.000 42.060 42.059 0.002 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502