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 1my1_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.617 176.600 0.028 0.000 0.988 4 K CA 0.000 56.296 56.287 0.016 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 T N 1.272 115.844 114.554 0.030 0.000 2.834 5 T HA 0.235 4.586 4.350 0.000 0.000 0.298 5 T C -0.067 174.652 174.700 0.032 0.000 0.966 5 T CA -0.488 61.644 62.100 0.052 0.000 1.141 5 T CB 0.243 69.133 68.868 0.037 0.000 0.905 5 T HN 0.235 nan 8.240 nan 0.000 0.535 6 V N 5.003 124.945 119.914 0.046 0.000 2.508 6 V HA 0.103 4.223 4.120 0.000 0.000 0.281 6 V C 0.486 176.597 176.094 0.027 0.000 1.041 6 V CA -0.475 61.792 62.300 -0.055 0.000 1.016 6 V CB 1.038 32.678 31.823 -0.304 0.000 0.984 6 V HN 0.649 nan 8.190 nan 0.000 0.478 7 V N 6.621 126.525 119.914 -0.017 0.000 2.368 7 V HA 0.215 4.335 4.120 0.000 0.000 0.266 7 V C 0.145 176.236 176.094 -0.004 0.000 1.045 7 V CA -0.311 61.995 62.300 0.010 0.000 0.899 7 V CB 1.329 33.148 31.823 -0.008 0.000 1.006 7 V HN 0.615 nan 8.190 nan 0.000 0.470 8 V N 4.489 124.428 119.914 0.041 0.000 2.407 8 V HA 0.335 4.455 4.120 0.000 0.000 0.278 8 V C 0.522 176.603 176.094 -0.021 0.000 1.037 8 V CA -0.123 62.183 62.300 0.011 0.000 0.900 8 V CB 1.681 33.541 31.823 0.061 0.000 0.983 8 V HN 0.896 nan 8.190 nan 0.000 0.459 9 T N 3.905 118.429 114.554 -0.051 0.000 2.829 9 T HA 0.608 4.958 4.350 0.000 0.000 0.282 9 T C -0.242 174.403 174.700 -0.091 0.000 0.990 9 T CA 0.021 62.080 62.100 -0.068 0.000 1.028 9 T CB 1.298 70.127 68.868 -0.065 0.000 0.951 9 T HN 0.924 nan 8.240 nan 0.000 0.460 10 T N 3.559 118.038 114.554 -0.124 0.000 2.681 10 T HA 0.706 5.056 4.350 0.000 0.000 0.296 10 T C -1.644 172.942 174.700 -0.189 0.000 1.157 10 T CA -0.679 61.330 62.100 -0.151 0.000 1.025 10 T CB 1.180 69.953 68.868 -0.158 0.000 1.441 10 T HN 0.678 nan 8.240 nan 0.000 0.504 11 I N 1.281 121.727 120.570 -0.207 0.000 2.730 11 I HA 0.527 4.697 4.170 0.000 0.000 0.298 11 I C -1.103 174.924 176.117 -0.151 0.000 1.089 11 I CA -1.325 59.841 61.300 -0.224 0.000 1.041 11 I CB 1.768 39.528 38.000 -0.400 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 6.004 127.163 121.223 -0.107 0.000 2.462 12 L HA 0.264 4.604 4.340 0.000 0.000 0.283 12 L C -0.645 176.221 176.870 -0.007 0.000 1.166 12 L CA 0.357 55.170 54.840 -0.044 0.000 0.964 12 L CB -0.314 41.743 42.059 -0.004 0.000 1.294 12 L HN 0.473 nan 8.230 nan 0.000 0.449 13 E N 1.912 122.120 120.200 0.014 0.000 2.302 13 E HA 0.274 4.624 4.350 0.000 0.000 0.263 13 E C -0.986 175.640 176.600 0.044 0.000 0.897 13 E CA -0.317 56.131 56.400 0.080 0.000 0.809 13 E CB 1.415 31.208 29.700 0.154 0.000 1.270 13 E HN 0.322 nan 8.360 nan 0.000 0.410 14 S N 5.472 121.150 115.700 -0.037 0.000 2.564 14 S HA 0.245 4.715 4.470 0.000 0.000 0.278 14 S C -1.828 172.389 174.600 -0.638 0.000 1.333 14 S CA -0.816 57.234 58.200 -0.250 0.000 1.048 14 S CB 0.934 64.075 63.200 -0.098 0.000 0.900 14 S HN 0.524 nan 8.310 nan 0.000 0.505 15 P HA 0.165 nan 4.420 nan 0.000 0.263 15 P C 0.015 176.832 177.300 -0.805 0.000 1.448 15 P CA 0.033 62.549 63.100 -0.974 0.000 0.983 15 P CB 0.013 30.974 31.700 -1.232 0.000 1.481 16 Y N 0.332 120.390 120.300 -0.402 0.000 2.133 16 Y HA -0.029 4.521 4.550 0.000 0.000 0.287 16 Y C 1.463 177.200 175.900 -0.273 0.000 1.134 16 Y CA 1.176 59.140 58.100 -0.228 0.000 1.133 16 Y CB -0.325 38.081 38.460 -0.091 0.000 0.987 16 Y HN -0.249 nan 8.280 nan 0.000 0.502 17 V N 1.187 121.056 119.914 -0.075 0.000 2.612 17 V HA 0.370 4.490 4.120 0.000 0.000 0.301 17 V C -0.688 175.364 176.094 -0.070 0.000 1.059 17 V CA -0.876 61.356 62.300 -0.113 0.000 0.886 17 V CB 1.700 33.445 31.823 -0.130 0.000 1.007 17 V HN 0.079 nan 8.190 nan 0.000 0.426 18 M N 4.714 124.295 119.600 -0.031 0.000 2.501 18 M HA 0.620 5.100 4.480 0.000 0.000 0.293 18 M C -0.745 175.634 176.300 0.132 0.000 1.192 18 M CA -0.802 54.518 55.300 0.033 0.000 0.886 18 M CB 2.457 35.042 32.600 -0.025 0.000 1.710 18 M HN 0.614 nan 8.290 nan 0.000 0.457 19 M N 2.835 122.509 119.600 0.124 0.000 2.184 19 M HA 0.298 4.778 4.480 0.000 0.000 0.351 19 M C -0.690 175.575 176.300 -0.058 0.000 1.395 19 M CA 0.346 55.669 55.300 0.039 0.000 1.117 19 M CB 0.275 32.902 32.600 0.046 0.000 1.708 19 M HN 0.420 nan 8.290 nan 0.000 0.468 20 K N 3.939 124.212 120.400 -0.212 0.000 2.448 20 K HA 0.023 4.343 4.320 0.000 0.000 0.278 20 K C -0.265 176.241 176.600 -0.158 0.000 1.009 20 K CA -0.009 56.074 56.287 -0.340 0.000 0.995 20 K CB 0.358 32.290 32.500 -0.946 0.000 0.917 20 K HN 0.613 nan 8.250 nan 0.000 0.481 21 K N 2.973 123.357 120.400 -0.026 0.000 2.504 21 K HA -0.182 4.138 4.320 0.000 0.000 0.278 21 K C -0.298 176.439 176.600 0.229 0.000 1.025 21 K CA 0.477 56.814 56.287 0.082 0.000 1.093 21 K CB 0.085 32.625 32.500 0.067 0.000 0.873 21 K HN 0.581 nan 8.250 nan 0.000 0.483 22 N N 2.682 121.476 118.700 0.156 0.000 2.747 22 N HA -0.196 4.544 4.740 0.000 0.000 0.249 22 N C -0.821 174.749 175.510 0.099 0.000 1.107 22 N CA 1.007 54.124 53.050 0.113 0.000 0.707 22 N CB -1.381 37.142 38.487 0.061 0.000 1.054 22 N HN 0.654 nan 8.380 nan 0.000 0.555 23 H N -0.526 118.514 119.070 -0.050 0.000 2.755 23 H HA 0.208 4.764 4.556 0.000 0.000 0.273 23 H C 1.256 176.525 175.328 -0.098 0.000 1.055 23 H CA 0.067 56.067 56.048 -0.081 0.000 1.191 23 H CB 0.554 30.246 29.762 -0.117 0.000 1.536 23 H HN 0.177 nan 8.280 nan 0.000 0.529 24 E N 0.289 120.507 120.200 0.030 0.000 2.171 24 E HA -0.172 4.178 4.350 0.000 0.000 0.197 24 E C 1.199 177.788 176.600 -0.018 0.000 0.997 24 E CA 1.308 57.706 56.400 -0.003 0.000 0.810 24 E CB -0.102 29.604 29.700 0.010 0.000 0.738 24 E HN 0.502 nan 8.360 nan 0.000 0.467 25 M N -0.204 119.379 119.600 -0.029 0.000 2.502 25 M HA 0.138 4.618 4.480 0.000 0.000 0.243 25 M C 0.298 176.569 176.300 -0.049 0.000 1.130 25 M CA 0.037 55.316 55.300 -0.035 0.000 1.055 25 M CB 0.355 32.934 32.600 -0.036 0.000 1.457 25 M HN -0.004 nan 8.290 nan 0.000 0.488 26 L N 0.380 121.563 121.223 -0.067 0.000 2.682 26 L HA 0.290 4.631 4.340 0.000 0.000 0.209 26 L C 0.113 176.954 176.870 -0.049 0.000 1.195 26 L CA -0.497 54.300 54.840 -0.071 0.000 0.869 26 L CB 0.256 42.254 42.059 -0.102 0.000 1.599 26 L HN 0.081 nan 8.230 nan 0.000 0.518 27 E N -1.367 118.809 120.200 -0.040 0.000 2.433 27 E HA 0.717 5.067 4.350 0.000 0.000 0.278 27 E C -0.466 176.126 176.600 -0.014 0.000 0.976 27 E CA -0.285 56.101 56.400 -0.024 0.000 0.793 27 E CB 1.109 30.802 29.700 -0.012 0.000 1.311 27 E HN 0.843 nan 8.360 nan 0.000 0.460 28 G N 0.950 109.756 108.800 0.010 0.000 2.728 28 G HA2 -0.236 3.724 3.960 0.000 0.000 0.294 28 G HA3 -0.236 3.724 3.960 0.000 0.000 0.294 28 G C -0.034 174.900 174.900 0.057 0.000 1.342 28 G CA -0.129 44.983 45.100 0.020 0.000 0.866 28 G HN 0.520 nan 8.290 nan 0.000 0.534 29 N N 0.282 119.016 118.700 0.057 0.000 2.459 29 N HA -0.051 4.689 4.740 0.000 0.000 0.181 29 N C 1.853 177.434 175.510 0.118 0.000 1.046 29 N CA 1.063 54.196 53.050 0.138 0.000 0.904 29 N CB -0.103 38.413 38.487 0.048 0.000 0.964 29 N HN 0.618 nan 8.380 nan 0.000 0.444 30 E N 1.606 121.836 120.200 0.050 0.000 2.265 30 E HA -0.105 4.245 4.350 0.000 0.000 0.196 30 E C 1.348 177.964 176.600 0.027 0.000 0.996 30 E CA 0.453 56.885 56.400 0.053 0.000 0.832 30 E CB 0.117 29.851 29.700 0.057 0.000 0.756 30 E HN 0.362 nan 8.360 nan 0.000 0.491 31 R N -0.905 119.541 120.500 -0.090 0.000 2.152 31 R HA -0.097 4.243 4.340 0.000 0.000 0.232 31 R C 0.356 176.369 176.300 -0.479 0.000 1.117 31 R CA 0.832 56.757 56.100 -0.291 0.000 0.981 31 R CB -0.005 29.930 30.300 -0.608 0.000 0.870 31 R HN 0.083 nan 8.270 nan 0.000 0.451 32 Y N 0.270 120.560 120.300 -0.016 0.000 2.496 32 Y HA 0.297 4.847 4.550 0.000 0.000 0.331 32 Y C 0.206 176.076 175.900 -0.051 0.000 1.140 32 Y CA -1.289 56.784 58.100 -0.045 0.000 1.166 32 Y CB 1.182 39.629 38.460 -0.022 0.000 1.249 32 Y HN 0.004 nan 8.280 nan 0.000 0.479 33 E N -0.044 120.210 120.200 0.090 0.000 2.413 33 E HA 0.797 5.147 4.350 0.000 0.000 0.277 33 E C -0.802 175.622 176.600 -0.294 0.000 0.958 33 E CA -1.132 55.266 56.400 -0.004 0.000 0.779 33 E CB 2.513 32.273 29.700 0.099 0.000 1.278 33 E HN 0.913 nan 8.360 nan 0.000 0.456 34 G N 0.155 108.522 108.800 -0.722 0.000 2.369 34 G HA2 -0.117 3.843 3.960 0.000 0.000 0.307 34 G HA3 -0.117 3.843 3.960 0.000 0.000 0.307 34 G C -0.628 173.518 174.900 -1.257 0.000 1.327 34 G CA -0.310 43.898 45.100 -1.486 0.000 0.963 34 G HN 0.617 nan 8.290 nan 0.000 0.590 35 Y N -0.072 119.390 120.300 -1.397 0.000 2.128 35 Y HA -0.132 4.419 4.550 0.000 0.000 0.284 35 Y C 2.980 178.773 175.900 -0.178 0.000 1.154 35 Y CA 3.119 60.888 58.100 -0.552 0.000 1.149 35 Y CB -0.394 37.961 38.460 -0.175 0.000 0.976 35 Y HN 0.554 nan 8.280 nan 0.000 0.505 36 C N -1.065 118.308 119.300 0.122 0.000 2.446 36 C HA -0.064 4.396 4.460 0.000 0.000 0.279 36 C C 2.750 177.685 174.990 -0.093 0.000 1.366 36 C CA 0.822 59.869 59.018 0.049 0.000 1.763 36 C CB -1.115 26.692 27.740 0.112 0.000 1.929 36 C HN 0.498 nan 8.230 nan 0.000 0.509 37 V N 1.031 120.879 119.914 -0.109 0.000 2.379 37 V HA -0.159 3.961 4.120 0.000 0.000 0.245 37 V C 2.080 178.156 176.094 -0.029 0.000 1.044 37 V CA 2.078 64.352 62.300 -0.044 0.000 1.036 37 V CB -0.603 31.212 31.823 -0.012 0.000 0.664 37 V HN 0.436 nan 8.190 nan 0.000 0.453 38 D N -0.031 120.336 120.400 -0.056 0.000 2.117 38 D HA -0.124 4.516 4.640 0.000 0.000 0.198 38 D C 1.934 178.165 176.300 -0.116 0.000 0.982 38 D CA 1.018 55.008 54.000 -0.017 0.000 0.828 38 D CB -0.266 40.578 40.800 0.073 0.000 0.967 38 D HN 0.331 nan 8.370 nan 0.000 0.464 39 L N 0.921 122.002 121.223 -0.236 0.000 2.046 39 L HA -0.041 4.299 4.340 0.000 0.000 0.208 39 L C 2.075 178.809 176.870 -0.227 0.000 1.077 39 L CA 1.726 56.397 54.840 -0.283 0.000 0.747 39 L CB -0.821 40.989 42.059 -0.415 0.000 0.896 39 L HN -0.027 nan 8.230 nan 0.000 0.432 40 A N -0.399 122.288 122.820 -0.222 0.000 1.940 40 A HA -0.137 4.183 4.320 0.000 0.000 0.219 40 A C 2.458 179.794 177.584 -0.412 0.000 1.176 40 A CA 1.913 53.754 52.037 -0.328 0.000 0.631 40 A CB -1.176 17.632 19.000 -0.320 0.000 0.814 40 A HN 0.593 nan 8.150 nan 0.000 0.446 41 A N -0.676 122.041 122.820 -0.172 0.000 1.902 41 A HA -0.137 4.184 4.320 0.000 0.000 0.217 41 A C 2.006 179.536 177.584 -0.091 0.000 1.181 41 A CA 1.631 53.646 52.037 -0.037 0.000 0.623 41 A CB -0.394 18.653 19.000 0.077 0.000 0.818 41 A HN 0.468 nan 8.150 nan 0.000 0.443 42 E N -0.112 120.040 120.200 -0.079 0.000 2.072 42 E HA -0.128 4.222 4.350 0.000 0.000 0.191 42 E C 2.077 178.683 176.600 0.010 0.000 0.985 42 E CA 0.868 57.269 56.400 0.001 0.000 0.801 42 E CB -0.307 29.400 29.700 0.013 0.000 0.750 42 E HN 0.533 nan 8.360 nan 0.000 0.452 43 I N 1.096 121.599 120.570 -0.113 0.000 2.179 43 I HA -0.223 3.947 4.170 0.000 0.000 0.242 43 I C 2.441 178.358 176.117 -0.333 0.000 1.088 43 I CA 1.114 62.339 61.300 -0.125 0.000 1.357 43 I CB -1.415 36.525 38.000 -0.101 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.409 44 A N 0.566 123.003 122.820 -0.638 0.000 1.933 44 A HA -0.240 4.080 4.320 0.000 0.000 0.218 44 A C 2.460 179.659 177.584 -0.642 0.000 1.175 44 A CA 1.808 53.090 52.037 -1.259 0.000 0.628 44 A CB -0.534 17.920 19.000 -0.911 0.000 0.814 44 A HN 0.407 nan 8.150 nan 0.000 0.444 45 K N -1.300 118.908 120.400 -0.320 0.000 2.057 45 K HA -0.183 4.137 4.320 0.000 0.000 0.206 45 K C 1.914 178.359 176.600 -0.258 0.000 1.050 45 K CA 1.412 57.557 56.287 -0.236 0.000 0.935 45 K CB -0.291 32.088 32.500 -0.202 0.000 0.715 45 K HN 0.638 nan 8.250 nan 0.000 0.439 46 H N -0.827 118.149 119.070 -0.158 0.000 2.428 46 H HA -0.022 4.534 4.556 0.000 0.000 0.296 46 H C 1.840 177.123 175.328 -0.075 0.000 1.062 46 H CA 1.283 57.275 56.048 -0.094 0.000 1.350 46 H CB 0.190 29.910 29.762 -0.070 0.000 1.403 46 H HN 0.315 nan 8.280 nan 0.000 0.533 47 C N -0.135 119.153 119.300 -0.019 0.000 2.696 47 C HA 0.262 4.723 4.460 0.000 0.000 0.264 47 C C 1.491 176.514 174.990 0.055 0.000 1.288 47 C CA 0.505 59.559 59.018 0.061 0.000 1.717 47 C CB -0.518 27.352 27.740 0.218 0.000 1.893 47 C HN 0.769 nan 8.230 nan 0.000 0.577 48 G N 1.992 110.740 108.800 -0.088 0.000 2.333 48 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 48 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 48 G C -0.391 174.564 174.900 0.091 0.000 1.059 48 G CA 0.571 45.654 45.100 -0.028 0.000 1.050 48 G HN 0.781 nan 8.290 nan 0.000 0.508 49 F N -1.984 118.001 119.950 0.059 0.000 2.613 49 F HA 0.879 5.406 4.527 0.000 0.000 0.314 49 F C -0.268 175.617 175.800 0.143 0.000 1.075 49 F CA -2.490 55.556 58.000 0.076 0.000 0.945 49 F CB 1.247 40.285 39.000 0.062 0.000 1.310 49 F HN 0.036 nan 8.300 nan 0.000 0.467 50 K N 1.466 122.134 120.400 0.446 0.000 2.098 50 K HA 0.560 4.880 4.320 0.000 0.000 0.258 50 K C -1.590 175.296 176.600 0.478 0.000 0.973 50 K CA -0.766 55.712 56.287 0.320 0.000 0.898 50 K CB 1.703 34.275 32.500 0.121 0.000 1.057 50 K HN 0.794 nan 8.250 nan 0.000 0.447 51 Y N -1.443 118.984 120.300 0.211 0.000 2.655 51 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 51 Y C -1.335 174.626 175.900 0.102 0.000 1.154 51 Y CA -1.440 56.769 58.100 0.181 0.000 1.055 51 Y CB 1.311 39.944 38.460 0.287 0.000 1.295 51 Y HN 0.341 nan 8.280 nan 0.000 0.465 52 K N 2.552 123.049 120.400 0.161 0.000 2.502 52 K HA 0.538 4.858 4.320 0.000 0.000 0.254 52 K C -1.782 174.915 176.600 0.162 0.000 0.947 52 K CA -0.573 55.760 56.287 0.076 0.000 0.834 52 K CB 1.135 33.663 32.500 0.047 0.000 1.112 52 K HN 0.878 nan 8.250 nan 0.000 0.427 53 L N 4.067 125.393 121.223 0.172 0.000 2.360 53 L HA 0.275 4.615 4.340 0.000 0.000 0.276 53 L C 0.337 177.221 176.870 0.023 0.000 1.121 53 L CA -0.156 54.746 54.840 0.104 0.000 0.845 53 L CB 0.998 43.102 42.059 0.076 0.000 1.143 53 L HN 0.759 nan 8.230 nan 0.000 0.452 54 T N 0.776 115.307 114.554 -0.037 0.000 2.900 54 T HA 0.597 4.947 4.350 0.000 0.000 0.295 54 T C -0.440 174.194 174.700 -0.109 0.000 1.044 54 T CA -0.878 61.198 62.100 -0.040 0.000 0.995 54 T CB 1.973 70.838 68.868 -0.005 0.000 1.072 54 T HN 0.145 nan 8.240 nan 0.000 0.473 55 I N 2.939 123.452 120.570 -0.095 0.000 2.342 55 I HA 0.261 4.431 4.170 0.000 0.000 0.291 55 I C 0.985 177.060 176.117 -0.070 0.000 1.010 55 I CA -1.221 60.011 61.300 -0.113 0.000 1.308 55 I CB 1.237 39.188 38.000 -0.081 0.000 1.400 55 I HN 0.692 nan 8.210 nan 0.000 0.488 56 V N 7.716 127.576 119.914 -0.090 0.000 2.625 56 V HA -0.018 4.102 4.120 0.000 0.000 0.305 56 V C 1.667 177.736 176.094 -0.041 0.000 1.055 56 V CA 1.036 63.295 62.300 -0.067 0.000 1.209 56 V CB 0.827 32.590 31.823 -0.099 0.000 0.877 56 V HN 1.050 nan 8.190 nan 0.000 0.489 57 G N 5.188 113.977 108.800 -0.018 0.000 2.476 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 57 G C 0.888 175.787 174.900 -0.002 0.000 1.164 57 G CA 1.006 46.103 45.100 -0.004 0.000 0.768 57 G HN 1.031 nan 8.290 nan 0.000 0.560 58 D N -0.746 119.654 120.400 0.000 0.000 2.339 58 D HA 0.235 4.875 4.640 0.000 0.000 0.217 58 D C 1.668 177.967 176.300 -0.002 0.000 1.050 58 D CA 0.472 54.477 54.000 0.007 0.000 0.856 58 D CB -0.648 40.165 40.800 0.022 0.000 0.922 58 D HN 0.532 nan 8.370 nan 0.000 0.518 59 G N 0.394 109.176 108.800 -0.029 0.000 2.203 59 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 59 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 59 G C 0.041 174.897 174.900 -0.074 0.000 1.012 59 G CA 0.599 45.666 45.100 -0.055 0.000 0.749 59 G HN 0.505 nan 8.290 nan 0.000 0.512 60 K N -1.677 118.686 120.400 -0.062 0.000 2.221 60 K HA 0.609 4.929 4.320 0.000 0.000 0.243 60 K C 0.616 177.155 176.600 -0.101 0.000 0.968 60 K CA -1.082 55.194 56.287 -0.019 0.000 0.846 60 K CB 1.174 33.716 32.500 0.071 0.000 1.141 60 K HN -0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.544 120.880 120.300 0.061 0.000 2.176 61 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 61 Y C 1.137 177.095 175.900 0.097 0.000 1.122 61 Y CA 1.186 59.320 58.100 0.057 0.000 1.128 61 Y CB 0.461 38.952 38.460 0.052 0.000 1.005 61 Y HN 0.801 nan 8.280 nan 0.000 0.509 62 G N -0.780 108.196 108.800 0.293 0.000 2.177 62 G HA2 0.489 4.449 3.960 0.000 0.000 0.202 62 G HA3 0.489 4.449 3.960 0.000 0.000 0.202 62 G C -1.748 173.388 174.900 0.392 0.000 1.581 62 G CA -0.468 44.823 45.100 0.318 0.000 0.983 62 G HN 0.455 nan 8.290 nan 0.000 0.689 63 A N 2.308 125.333 122.820 0.341 0.000 2.606 63 A HA 0.927 5.247 4.320 0.000 0.000 0.293 63 A C -0.384 177.041 177.584 -0.265 0.000 1.082 63 A CA -0.784 51.316 52.037 0.104 0.000 0.685 63 A CB 1.797 20.816 19.000 0.032 0.000 1.284 63 A HN 1.067 nan 8.150 nan 0.000 0.408 64 R N 1.406 121.396 120.500 -0.851 0.000 2.265 64 R HA 0.246 4.586 4.340 0.000 0.000 0.319 64 R C -0.868 175.149 176.300 -0.472 0.000 1.006 64 R CA -0.500 54.970 56.100 -1.050 0.000 0.880 64 R CB 0.720 30.028 30.300 -1.653 0.000 1.077 64 R HN 0.868 nan 8.270 nan 0.000 0.454 65 D N 3.340 123.561 120.400 -0.297 0.000 2.455 65 D HA -0.036 4.604 4.640 0.000 0.000 0.241 65 D C 0.666 176.871 176.300 -0.158 0.000 1.138 65 D CA 0.351 54.251 54.000 -0.166 0.000 0.877 65 D CB 1.517 42.257 40.800 -0.099 0.000 1.187 65 D HN 0.684 nan 8.370 nan 0.000 0.451 66 A N 4.654 127.406 122.820 -0.113 0.000 1.898 66 A HA -0.173 4.147 4.320 0.000 0.000 0.216 66 A C 1.710 179.256 177.584 -0.063 0.000 1.181 66 A CA 1.288 53.273 52.037 -0.086 0.000 0.620 66 A CB -0.023 18.944 19.000 -0.055 0.000 0.819 66 A HN 0.681 nan 8.150 nan 0.000 0.442 67 D N -0.705 119.664 120.400 -0.051 0.000 2.146 67 D HA -0.089 4.551 4.640 0.000 0.000 0.209 67 D C 2.211 178.490 176.300 -0.036 0.000 0.973 67 D CA 2.150 56.129 54.000 -0.036 0.000 0.860 67 D CB -0.590 40.194 40.800 -0.027 0.000 1.015 67 D HN 0.591 nan 8.370 nan 0.000 0.465 68 T N -1.397 113.132 114.554 -0.041 0.000 3.067 68 T HA -0.001 4.349 4.350 0.000 0.000 0.261 68 T C 0.920 175.599 174.700 -0.035 0.000 1.110 68 T CA 0.190 62.270 62.100 -0.033 0.000 1.113 68 T CB 0.232 69.082 68.868 -0.031 0.000 0.917 68 T HN -0.134 nan 8.240 nan 0.000 0.499 69 K N 0.349 120.707 120.400 -0.071 0.000 3.274 69 K HA -0.121 4.199 4.320 0.000 0.000 0.300 69 K C -0.136 176.417 176.600 -0.079 0.000 1.230 69 K CA 0.419 56.647 56.287 -0.098 0.000 0.884 69 K CB -2.634 29.844 32.500 -0.038 0.000 1.242 69 K HN 0.595 nan 8.250 nan 0.000 0.467 70 I N 0.349 120.891 120.570 -0.047 0.000 2.396 70 I HA 0.179 4.349 4.170 0.000 0.000 0.292 70 I C 0.622 176.780 176.117 0.067 0.000 0.999 70 I CA -0.727 60.627 61.300 0.089 0.000 1.310 70 I CB 0.545 38.572 38.000 0.045 0.000 1.404 70 I HN -0.040 nan 8.210 nan 0.000 0.496 71 W N 6.046 127.507 121.300 0.268 0.000 2.272 71 W HA 0.197 4.857 4.660 0.000 0.000 0.318 71 W C 0.424 177.066 176.519 0.205 0.000 1.255 71 W CA -0.105 57.349 57.345 0.182 0.000 1.200 71 W CB 0.554 30.060 29.460 0.077 0.000 1.170 71 W HN 0.515 nan 8.180 nan 0.000 0.549 72 N N 1.630 120.539 118.700 0.348 0.000 2.741 72 N HA 0.794 5.534 4.740 0.000 0.000 0.310 72 N C 0.533 176.177 175.510 0.223 0.000 1.295 72 N CA 0.017 53.207 53.050 0.233 0.000 0.893 72 N CB 0.132 38.697 38.487 0.130 0.000 1.247 72 N HN 0.693 nan 8.380 nan 0.000 0.596 73 G N -0.769 108.112 108.800 0.136 0.000 2.645 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 73 G C 0.611 175.547 174.900 0.059 0.000 1.322 73 G CA 0.470 45.621 45.100 0.085 0.000 0.898 73 G HN 0.669 nan 8.290 nan 0.000 0.573 74 M N -0.554 119.051 119.600 0.008 0.000 2.159 74 M HA -0.087 4.393 4.480 0.000 0.000 0.263 74 M C 2.790 179.072 176.300 -0.030 0.000 1.063 74 M CA 1.924 57.208 55.300 -0.026 0.000 1.110 74 M CB -0.526 32.039 32.600 -0.059 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.372 120.286 119.914 -0.001 0.000 2.287 75 V HA -0.225 3.895 4.120 0.000 0.000 0.248 75 V C 2.596 178.608 176.094 -0.137 0.000 1.053 75 V CA 2.283 64.511 62.300 -0.119 0.000 1.027 75 V CB -1.689 30.073 31.823 -0.102 0.000 0.646 75 V HN 0.629 nan 8.190 nan 0.000 0.447 76 G N -0.614 108.227 108.800 0.069 0.000 2.440 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 76 G C 1.438 176.403 174.900 0.108 0.000 1.154 76 G CA 0.849 46.046 45.100 0.163 0.000 0.767 76 G HN 0.582 nan 8.290 nan 0.000 0.552 77 E N 0.054 120.294 120.200 0.067 0.000 2.160 77 E HA -0.071 4.279 4.350 0.000 0.000 0.195 77 E C 2.550 179.131 176.600 -0.031 0.000 0.991 77 E CA 0.576 57.002 56.400 0.042 0.000 0.810 77 E CB -0.153 29.551 29.700 0.007 0.000 0.742 77 E HN 0.437 nan 8.360 nan 0.000 0.466 78 L N 0.299 121.454 121.223 -0.114 0.000 2.068 78 L HA -0.117 4.223 4.340 0.000 0.000 0.204 78 L C 2.526 179.255 176.870 -0.234 0.000 1.076 78 L CA 0.496 55.232 54.840 -0.173 0.000 0.753 78 L CB -0.365 41.557 42.059 -0.229 0.000 0.910 78 L HN -0.006 nan 8.230 nan 0.000 0.439 79 V N -0.863 118.832 119.914 -0.364 0.000 2.332 79 V HA -0.301 3.819 4.120 0.000 0.000 0.248 79 V C 1.794 177.565 176.094 -0.538 0.000 1.055 79 V CA 1.801 63.772 62.300 -0.549 0.000 1.038 79 V CB -0.649 30.667 31.823 -0.846 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.182 120.459 120.300 -0.039 0.000 2.461 80 Y HA 0.462 5.012 4.550 0.000 0.000 0.277 80 Y C 1.817 177.701 175.900 -0.027 0.000 1.182 80 Y CA 0.030 58.120 58.100 -0.016 0.000 1.276 80 Y CB -0.275 38.190 38.460 0.009 0.000 1.087 80 Y HN 0.306 nan 8.280 nan 0.000 0.519 81 G N 0.160 108.972 108.800 0.020 0.000 2.147 81 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 81 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 81 G C 1.314 176.221 174.900 0.012 0.000 1.005 81 G CA 0.433 45.534 45.100 0.001 0.000 0.713 81 G HN 0.242 nan 8.290 nan 0.000 0.515 82 K N -0.373 120.044 120.400 0.028 0.000 2.305 82 K HA 0.477 4.797 4.320 0.000 0.000 0.199 82 K C 1.245 177.841 176.600 -0.006 0.000 1.047 82 K CA 1.279 57.579 56.287 0.021 0.000 0.976 82 K CB 0.285 32.810 32.500 0.042 0.000 0.765 82 K HN 1.102 nan 8.250 nan 0.000 0.474 83 A N 0.613 123.416 122.820 -0.028 0.000 2.515 83 A HA 0.438 4.758 4.320 0.000 0.000 0.296 83 A C -0.420 177.120 177.584 -0.074 0.000 1.094 83 A CA -0.657 51.352 52.037 -0.047 0.000 0.718 83 A CB 1.231 20.201 19.000 -0.050 0.000 1.307 83 A HN -0.069 nan 8.150 nan 0.000 0.408 84 D N -0.133 120.214 120.400 -0.088 0.000 2.355 84 D HA 0.210 4.851 4.640 0.000 0.000 0.206 84 D C 0.061 176.274 176.300 -0.146 0.000 1.010 84 D CA 1.128 55.055 54.000 -0.122 0.000 0.875 84 D CB 0.817 41.530 40.800 -0.145 0.000 0.966 84 D HN 0.469 nan 8.370 nan 0.000 0.512 85 I N -0.270 120.223 120.570 -0.128 0.000 2.842 85 I HA 0.428 4.598 4.170 0.000 0.000 0.297 85 I C -2.052 174.010 176.117 -0.093 0.000 1.380 85 I CA -0.821 60.404 61.300 -0.124 0.000 1.018 85 I CB 2.156 40.073 38.000 -0.139 0.000 1.311 85 I HN -0.201 nan 8.210 nan 0.000 0.439 86 A N 7.873 130.642 122.820 -0.085 0.000 2.304 86 A HA 0.790 5.110 4.320 0.000 0.000 0.314 86 A C -1.051 176.524 177.584 -0.015 0.000 1.187 86 A CA -0.418 51.584 52.037 -0.058 0.000 0.810 86 A CB 0.631 19.591 19.000 -0.065 0.000 1.183 86 A HN 0.558 nan 8.150 nan 0.000 0.487 87 I N 2.604 123.156 120.570 -0.029 0.000 2.464 87 I HA 0.606 4.776 4.170 0.000 0.000 0.277 87 I C 0.223 176.326 176.117 -0.023 0.000 1.040 87 I CA 0.056 61.340 61.300 -0.027 0.000 1.153 87 I CB 1.197 39.144 38.000 -0.089 0.000 1.274 87 I HN 0.797 nan 8.210 nan 0.000 0.469 88 A N 7.642 130.487 122.820 0.042 0.000 2.540 88 A HA 0.708 5.028 4.320 0.000 0.000 0.291 88 A C -2.813 174.711 177.584 -0.100 0.000 1.083 88 A CA -0.912 51.104 52.037 -0.036 0.000 0.650 88 A CB 1.335 20.287 19.000 -0.081 0.000 1.292 88 A HN 0.348 nan 8.150 nan 0.000 0.435 89 P HA 0.290 nan 4.420 nan 0.000 0.230 89 P C -0.868 175.884 177.300 -0.914 0.000 1.791 89 P CA 0.182 62.460 63.100 -1.369 0.000 1.020 89 P CB -0.361 30.245 31.700 -1.823 0.000 1.977 90 L N 2.263 123.286 121.223 -0.334 0.000 2.257 90 L HA 0.346 4.686 4.340 0.000 0.000 0.290 90 L C 0.057 176.975 176.870 0.080 0.000 1.044 90 L CA 0.066 54.932 54.840 0.044 0.000 0.810 90 L CB 0.937 43.144 42.059 0.247 0.000 1.193 90 L HN -0.041 nan 8.230 nan 0.000 0.425 91 T N 6.347 120.940 114.554 0.065 0.000 2.870 91 T HA 0.336 4.687 4.350 0.000 0.000 0.300 91 T C 0.547 175.068 174.700 -0.298 0.000 0.989 91 T CA 0.010 62.104 62.100 -0.010 0.000 1.139 91 T CB 0.060 68.912 68.868 -0.026 0.000 0.920 91 T HN 0.413 nan 8.240 nan 0.000 0.537 92 I N 4.553 124.775 120.570 -0.581 0.000 2.505 92 I HA 0.189 4.359 4.170 0.000 0.000 0.287 92 I C 1.101 176.947 176.117 -0.452 0.000 1.104 92 I CA 0.049 60.745 61.300 -1.007 0.000 1.387 92 I CB 0.036 37.553 38.000 -0.804 0.000 1.404 92 I HN 0.723 nan 8.210 nan 0.000 0.528 93 T N 2.778 117.164 114.554 -0.280 0.000 2.906 93 T HA 0.325 4.675 4.350 0.000 0.000 0.295 93 T C 0.476 175.183 174.700 0.012 0.000 1.075 93 T CA -0.904 61.150 62.100 -0.077 0.000 1.005 93 T CB 1.858 70.730 68.868 0.008 0.000 1.136 93 T HN 0.354 nan 8.240 nan 0.000 0.498 94 L N 2.647 123.882 121.223 0.020 0.000 2.012 94 L HA -0.030 4.310 4.340 0.000 0.000 0.210 94 L C 2.702 179.629 176.870 0.095 0.000 1.073 94 L CA 2.634 57.501 54.840 0.046 0.000 0.748 94 L CB -0.986 41.088 42.059 0.025 0.000 0.891 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.360 117.631 119.914 0.128 0.000 2.469 95 V HA -0.239 3.881 4.120 0.000 0.000 0.251 95 V C 2.556 178.808 176.094 0.263 0.000 1.064 95 V CA 1.968 64.401 62.300 0.222 0.000 1.066 95 V CB -1.019 30.965 31.823 0.268 0.000 0.667 95 V HN 0.496 nan 8.190 nan 0.000 0.461 96 R N 0.323 120.948 120.500 0.208 0.000 2.075 96 R HA -0.012 4.328 4.340 0.000 0.000 0.226 96 R C 2.438 178.774 176.300 0.060 0.000 1.114 96 R CA 1.396 57.543 56.100 0.078 0.000 0.972 96 R CB -0.324 30.152 30.300 0.295 0.000 0.869 96 R HN 0.631 nan 8.270 nan 0.000 0.437 97 E N 1.144 121.477 120.200 0.221 0.000 2.333 97 E HA -0.181 4.169 4.350 0.000 0.000 0.198 97 E C 1.231 177.851 176.600 0.034 0.000 1.007 97 E CA 1.036 57.545 56.400 0.181 0.000 0.845 97 E CB 0.188 30.011 29.700 0.205 0.000 0.766 97 E HN 0.318 nan 8.360 nan 0.000 0.507 98 E N -0.804 119.412 120.200 0.025 0.000 2.208 98 E HA -0.112 4.238 4.350 0.000 0.000 0.193 98 E C 1.801 178.367 176.600 -0.057 0.000 0.988 98 E CA 1.203 57.608 56.400 0.009 0.000 0.828 98 E CB 0.425 30.163 29.700 0.063 0.000 0.763 98 E HN 0.360 nan 8.360 nan 0.000 0.478 99 V N -1.533 118.281 119.914 -0.167 0.000 3.635 99 V HA 0.271 4.391 4.120 0.000 0.000 0.266 99 V C 0.754 176.638 176.094 -0.349 0.000 1.316 99 V CA -0.259 61.867 62.300 -0.290 0.000 1.060 99 V CB -0.240 31.265 31.823 -0.530 0.000 0.820 99 V HN 0.109 nan 8.190 nan 0.000 0.447 100 I N -2.749 117.608 120.570 -0.355 0.000 3.174 100 I HA 0.746 4.916 4.170 0.000 0.000 0.313 100 I C -1.575 174.335 176.117 -0.344 0.000 1.155 100 I CA -0.833 60.232 61.300 -0.392 0.000 0.977 100 I CB 2.203 39.877 38.000 -0.543 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.861 122.057 120.400 -0.340 0.000 2.163 101 D HA 0.572 5.212 4.640 0.000 0.000 0.248 101 D C -1.315 174.788 176.300 -0.328 0.000 1.035 101 D CA 0.268 54.135 54.000 -0.222 0.000 0.872 101 D CB 1.860 42.583 40.800 -0.129 0.000 1.183 101 D HN 0.288 nan 8.370 nan 0.000 0.445 102 F N 0.427 120.358 119.950 -0.031 0.000 2.532 102 F HA 0.268 4.795 4.527 0.000 0.000 0.321 102 F C 1.009 176.817 175.800 0.013 0.000 1.089 102 F CA -0.814 57.183 58.000 -0.005 0.000 0.926 102 F CB 1.541 40.537 39.000 -0.008 0.000 1.168 102 F HN 0.139 nan 8.300 nan 0.000 0.459 103 S N 2.204 118.066 115.700 0.271 0.000 2.634 103 S HA 0.414 4.884 4.470 0.000 0.000 0.261 103 S C -0.054 174.644 174.600 0.163 0.000 1.271 103 S CA -1.030 57.277 58.200 0.179 0.000 0.985 103 S CB 0.667 63.978 63.200 0.185 0.000 0.968 103 S HN 0.393 nan 8.310 nan 0.000 0.568 104 K N 1.826 122.290 120.400 0.108 0.000 2.336 104 K HA 0.241 4.561 4.320 0.000 0.000 0.262 104 K C -2.280 174.365 176.600 0.076 0.000 0.992 104 K CA -1.627 54.699 56.287 0.064 0.000 0.927 104 K CB -0.398 32.130 32.500 0.047 0.000 0.956 104 K HN 0.547 nan 8.250 nan 0.000 0.495 105 P HA -0.022 nan 4.420 nan 0.000 0.268 105 P C 0.102 177.425 177.300 0.039 0.000 1.205 105 P CA 0.148 63.209 63.100 -0.065 0.000 0.771 105 P CB 0.150 31.748 31.700 -0.171 0.000 0.858 106 F N 0.571 120.574 119.950 0.087 0.000 2.721 106 F HA 0.544 5.071 4.527 0.000 0.000 0.301 106 F C 0.452 176.328 175.800 0.125 0.000 1.096 106 F CA -0.512 57.562 58.000 0.123 0.000 1.308 106 F CB 0.222 39.335 39.000 0.187 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.587 107 M N 0.476 119.936 119.600 -0.234 0.000 2.414 107 M HA 0.493 4.973 4.480 0.000 0.000 0.287 107 M C -1.584 174.480 176.300 -0.393 0.000 1.181 107 M CA -0.292 54.878 55.300 -0.216 0.000 0.933 107 M CB 2.158 34.667 32.600 -0.152 0.000 1.732 107 M HN -0.102 nan 8.290 nan 0.000 0.486 108 S N 5.041 120.557 115.700 -0.308 0.000 2.509 108 S HA 0.922 5.392 4.470 0.000 0.000 0.297 108 S C -1.110 173.276 174.600 -0.356 0.000 1.118 108 S CA -0.797 57.211 58.200 -0.320 0.000 1.074 108 S CB 1.527 64.606 63.200 -0.201 0.000 1.038 108 S HN 0.599 nan 8.310 nan 0.000 0.498 109 L N -0.574 120.419 121.223 -0.383 0.000 3.064 109 L HA 1.008 5.348 4.340 0.000 0.000 0.282 109 L C -0.533 176.163 176.870 -0.291 0.000 1.045 109 L CA -0.767 53.874 54.840 -0.333 0.000 0.986 109 L CB 0.893 42.696 42.059 -0.428 0.000 1.571 109 L HN 0.797 nan 8.230 nan 0.000 0.377 110 G N -0.184 108.471 108.800 -0.242 0.000 2.677 110 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 110 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 110 G C -1.282 173.468 174.900 -0.250 0.000 1.435 110 G CA -0.816 44.130 45.100 -0.256 0.000 0.826 110 G HN 0.642 nan 8.290 nan 0.000 0.491 111 I N 1.521 121.878 120.570 -0.354 0.000 2.692 111 I HA 0.332 4.502 4.170 0.000 0.000 0.284 111 I C 0.928 176.912 176.117 -0.221 0.000 1.159 111 I CA 0.417 61.519 61.300 -0.330 0.000 1.423 111 I CB 1.138 38.803 38.000 -0.558 0.000 1.380 111 I HN 0.626 nan 8.210 nan 0.000 0.580 112 S N 6.001 121.621 115.700 -0.134 0.000 2.720 112 S HA 0.715 5.186 4.470 0.000 0.000 0.287 112 S C -0.790 173.781 174.600 -0.049 0.000 1.168 112 S CA -0.974 57.183 58.200 -0.072 0.000 0.832 112 S CB 1.682 64.860 63.200 -0.037 0.000 1.166 112 S HN 0.389 nan 8.310 nan 0.000 0.493 113 I N 1.413 121.970 120.570 -0.021 0.000 2.378 113 I HA 0.423 4.593 4.170 0.000 0.000 0.291 113 I C -0.381 175.745 176.117 0.015 0.000 0.992 113 I CA -0.495 60.794 61.300 -0.018 0.000 1.154 113 I CB 1.750 39.735 38.000 -0.025 0.000 1.315 113 I HN 0.642 nan 8.210 nan 0.000 0.448 114 M N 8.511 128.136 119.600 0.041 0.000 2.205 114 M HA 0.634 5.115 4.480 0.000 0.000 0.344 114 M C -1.130 175.219 176.300 0.082 0.000 1.085 114 M CA -0.502 54.854 55.300 0.093 0.000 1.001 114 M CB 1.230 33.938 32.600 0.180 0.000 1.626 114 M HN 0.630 nan 8.290 nan 0.000 0.442 115 I N 0.960 121.570 120.570 0.067 0.000 3.002 115 I HA 0.594 4.764 4.170 0.000 0.000 0.310 115 I C -1.070 175.087 176.117 0.066 0.000 1.087 115 I CA -1.141 60.193 61.300 0.056 0.000 1.017 115 I CB 1.964 39.981 38.000 0.029 0.000 1.226 115 I HN 0.684 nan 8.210 nan 0.000 0.443 116 K N 2.946 123.387 120.400 0.067 0.000 2.249 116 K HA 0.274 4.594 4.320 0.000 0.000 0.280 116 K C -0.380 176.246 176.600 0.044 0.000 1.033 116 K CA -0.469 55.855 56.287 0.061 0.000 0.946 116 K CB 0.801 33.339 32.500 0.064 0.000 1.005 116 K HN 0.583 nan 8.250 nan 0.000 0.469 117 K N 1.749 122.171 120.400 0.038 0.000 2.511 117 K HA -0.077 4.243 4.320 0.000 0.000 0.280 117 K C 0.783 177.398 176.600 0.025 0.000 1.008 117 K CA 1.288 57.592 56.287 0.029 0.000 1.050 117 K CB 0.233 32.748 32.500 0.026 0.000 0.889 117 K HN 0.977 nan 8.250 nan 0.000 0.484 118 G N 1.640 110.453 108.800 0.021 0.000 2.213 118 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 118 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 118 G C 0.265 175.175 174.900 0.016 0.000 0.991 118 G CA 0.228 45.339 45.100 0.017 0.000 0.629 118 G HN 0.752 nan 8.290 nan 0.000 0.517 119 T N 0.830 115.395 114.554 0.019 0.000 2.870 119 T HA 0.537 4.887 4.350 0.000 0.000 0.300 119 T C -1.300 173.404 174.700 0.006 0.000 0.989 119 T CA -0.615 61.494 62.100 0.016 0.000 1.139 119 T CB 1.623 70.503 68.868 0.020 0.000 0.920 119 T HN 0.221 nan 8.240 nan 0.000 0.537 120 P HA 0.276 nan 4.420 nan 0.000 0.231 120 P C -0.958 176.334 177.300 -0.013 0.000 1.756 120 P CA -0.244 62.853 63.100 -0.004 0.000 0.990 120 P CB -0.465 31.233 31.700 -0.003 0.000 1.973 121 I N 1.639 122.199 120.570 -0.016 0.000 2.534 121 I HA 0.192 4.362 4.170 0.000 0.000 0.288 121 I C 0.813 176.916 176.117 -0.022 0.000 1.077 121 I CA -0.573 60.709 61.300 -0.030 0.000 1.051 121 I CB 2.456 40.428 38.000 -0.047 0.000 1.234 121 I HN 0.013 nan 8.210 nan 0.000 0.425 122 E N 3.609 123.796 120.200 -0.023 0.000 2.572 122 E HA 0.187 4.537 4.350 0.000 0.000 0.220 122 E C -0.191 176.402 176.600 -0.011 0.000 0.945 122 E CA 0.217 56.609 56.400 -0.013 0.000 1.070 122 E CB 0.741 30.436 29.700 -0.009 0.000 1.090 122 E HN 0.672 nan 8.360 nan 0.000 0.506 123 S N -2.127 113.561 115.700 -0.020 0.000 2.636 123 S HA 0.652 5.122 4.470 0.000 0.000 0.268 123 S C 0.874 175.464 174.600 -0.016 0.000 1.159 123 S CA -0.435 57.762 58.200 -0.004 0.000 0.815 123 S CB 0.539 63.743 63.200 0.005 0.000 1.130 123 S HN 0.016 nan 8.310 nan 0.000 0.471 124 A N 0.620 123.466 122.820 0.043 0.000 1.933 124 A HA 0.015 4.335 4.320 0.000 0.000 0.218 124 A C 1.880 179.472 177.584 0.013 0.000 1.175 124 A CA 2.056 54.137 52.037 0.073 0.000 0.628 124 A CB -1.272 17.932 19.000 0.340 0.000 0.814 124 A HN 0.904 nan 8.150 nan 0.000 0.444 125 E N 0.250 120.455 120.200 0.009 0.000 2.058 125 E HA -0.197 4.153 4.350 0.000 0.000 0.194 125 E C 1.522 178.096 176.600 -0.043 0.000 0.997 125 E CA 1.589 57.975 56.400 -0.022 0.000 0.801 125 E CB -0.142 29.542 29.700 -0.027 0.000 0.746 125 E HN 0.545 nan 8.360 nan 0.000 0.450 126 D N -0.167 120.202 120.400 -0.051 0.000 2.104 126 D HA -0.168 4.472 4.640 0.000 0.000 0.194 126 D C 1.991 178.226 176.300 -0.107 0.000 0.994 126 D CA 0.853 54.815 54.000 -0.064 0.000 0.830 126 D CB -0.239 40.527 40.800 -0.056 0.000 0.959 126 D HN 0.200 nan 8.370 nan 0.000 0.452 127 L N 0.878 121.987 121.223 -0.188 0.000 2.046 127 L HA -0.182 4.158 4.340 0.000 0.000 0.208 127 L C 2.510 179.219 176.870 -0.268 0.000 1.077 127 L CA 1.479 56.098 54.840 -0.368 0.000 0.747 127 L CB -0.553 41.039 42.059 -0.777 0.000 0.896 127 L HN 0.088 nan 8.230 nan 0.000 0.432 128 S N -0.742 114.866 115.700 -0.153 0.000 2.447 128 S HA -0.140 4.330 4.470 0.000 0.000 0.233 128 S C 1.630 176.230 174.600 -0.001 0.000 1.006 128 S CA 0.705 58.900 58.200 -0.008 0.000 0.957 128 S CB -0.233 62.995 63.200 0.046 0.000 0.773 128 S HN 0.398 nan 8.310 nan 0.000 0.507 129 K N 0.954 121.337 120.400 -0.028 0.000 2.410 129 K HA 0.173 4.493 4.320 0.000 0.000 0.200 129 K C 0.102 176.688 176.600 -0.024 0.000 1.023 129 K CA -0.025 56.251 56.287 -0.019 0.000 1.149 129 K CB 0.224 32.712 32.500 -0.020 0.000 0.859 129 K HN 0.714 nan 8.250 nan 0.000 0.514 130 Q N -1.650 118.128 119.800 -0.036 0.000 2.565 130 Q HA 0.260 4.600 4.340 0.000 0.000 0.294 130 Q C 0.182 176.143 176.000 -0.065 0.000 1.005 130 Q CA -0.874 54.906 55.803 -0.039 0.000 0.771 130 Q CB 1.158 29.875 28.738 -0.035 0.000 1.486 130 Q HN -0.029 nan 8.270 nan 0.000 0.422 131 T N -4.323 110.195 114.554 -0.060 0.000 3.087 131 T HA 0.211 4.561 4.350 0.000 0.000 0.283 131 T C 0.881 175.552 174.700 -0.048 0.000 0.956 131 T CA 0.357 62.400 62.100 -0.094 0.000 0.894 131 T CB 0.084 68.919 68.868 -0.054 0.000 1.160 131 T HN 0.646 nan 8.240 nan 0.000 0.532 132 E N 1.092 121.279 120.200 -0.021 0.000 2.106 132 E HA 0.101 4.451 4.350 0.000 0.000 0.192 132 E C 0.035 176.646 176.600 0.019 0.000 0.984 132 E CA 0.631 57.032 56.400 0.002 0.000 0.806 132 E CB 0.032 29.735 29.700 0.004 0.000 0.750 132 E HN 0.612 nan 8.360 nan 0.000 0.458 133 I N 1.558 122.139 120.570 0.018 0.000 2.321 133 I HA 0.260 4.431 4.170 0.000 0.000 0.291 133 I C 0.021 176.189 176.117 0.085 0.000 0.998 133 I CA -0.797 60.536 61.300 0.054 0.000 1.227 133 I CB 1.502 39.525 38.000 0.038 0.000 1.368 133 I HN 0.042 nan 8.210 nan 0.000 0.466 134 A N 7.004 129.895 122.820 0.117 0.000 2.304 134 A HA 0.734 5.054 4.320 0.000 0.000 0.271 134 A C -0.990 176.650 177.584 0.093 0.000 1.091 134 A CA -0.073 52.039 52.037 0.124 0.000 0.812 134 A CB 0.514 19.659 19.000 0.242 0.000 1.056 134 A HN 0.700 nan 8.150 nan 0.000 0.489 135 Y N -2.093 118.205 120.300 -0.004 0.000 2.552 135 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 135 Y C -0.021 175.813 175.900 -0.110 0.000 1.094 135 Y CA -0.590 57.338 58.100 -0.286 0.000 1.028 135 Y CB 0.727 39.053 38.460 -0.222 0.000 1.321 135 Y HN 1.071 nan 8.280 nan 0.000 0.456 136 G N 0.104 108.887 108.800 -0.028 0.000 2.749 136 G HA2 0.687 4.647 3.960 0.000 0.000 0.300 136 G HA3 0.687 4.647 3.960 0.000 0.000 0.300 136 G C -1.240 173.804 174.900 0.239 0.000 1.352 136 G CA -0.435 44.681 45.100 0.027 0.000 0.789 136 G HN 1.205 nan 8.290 nan 0.000 0.509 137 T N -2.684 112.109 114.554 0.398 0.000 2.804 137 T HA 0.654 5.004 4.350 0.000 0.000 0.290 137 T C -0.731 174.353 174.700 0.640 0.000 1.099 137 T CA -0.625 61.730 62.100 0.425 0.000 1.011 137 T CB 1.472 70.572 68.868 0.387 0.000 1.291 137 T HN 0.965 nan 8.240 nan 0.000 0.523 138 L N 1.258 122.765 121.223 0.475 0.000 2.439 138 L HA 0.515 4.855 4.340 0.000 0.000 0.269 138 L C -0.229 176.840 176.870 0.331 0.000 1.179 138 L CA 0.266 55.365 54.840 0.432 0.000 0.828 138 L CB 0.139 42.392 42.059 0.325 0.000 1.106 138 L HN 0.776 nan 8.230 nan 0.000 0.467 139 D N 1.433 121.995 120.400 0.269 0.000 2.255 139 D HA 0.395 5.035 4.640 0.000 0.000 0.249 139 D C -0.096 176.281 176.300 0.129 0.000 1.078 139 D CA 0.658 54.745 54.000 0.145 0.000 0.896 139 D CB 0.959 41.838 40.800 0.131 0.000 1.194 139 D HN 0.663 nan 8.370 nan 0.000 0.429 140 S N 0.506 116.248 115.700 0.070 0.000 3.858 140 S HA -0.010 4.460 4.470 0.000 0.000 0.356 140 S C 0.197 174.884 174.600 0.145 0.000 1.013 140 S CA 0.515 58.770 58.200 0.091 0.000 1.083 140 S CB -1.463 61.801 63.200 0.106 0.000 0.883 140 S HN 0.778 nan 8.310 nan 0.000 0.475 141 G N 0.605 109.474 108.800 0.115 0.000 2.749 141 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 141 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 141 G C 0.569 175.510 174.900 0.069 0.000 1.352 141 G CA 0.178 45.344 45.100 0.110 0.000 0.789 141 G HN 0.724 nan 8.290 nan 0.000 0.509 142 S N -1.131 114.589 115.700 0.033 0.000 2.402 142 S HA -0.086 4.385 4.470 0.000 0.000 0.229 142 S C 2.022 176.639 174.600 0.028 0.000 1.021 142 S CA 2.273 60.485 58.200 0.020 0.000 0.974 142 S CB -0.506 62.681 63.200 -0.021 0.000 0.800 142 S HN 0.478 nan 8.310 nan 0.000 0.484 143 T N 2.160 116.732 114.554 0.030 0.000 2.737 143 T HA -0.002 4.348 4.350 0.000 0.000 0.265 143 T C 1.763 176.627 174.700 0.273 0.000 1.038 143 T CA 1.500 63.657 62.100 0.095 0.000 1.144 143 T CB -0.283 68.627 68.868 0.071 0.000 0.866 143 T HN 0.518 nan 8.240 nan 0.000 0.434 144 K N 0.890 121.425 120.400 0.225 0.000 2.057 144 K HA -0.150 4.170 4.320 0.000 0.000 0.207 144 K C 2.332 178.946 176.600 0.022 0.000 1.049 144 K CA 1.518 57.944 56.287 0.232 0.000 0.931 144 K CB -0.061 32.498 32.500 0.099 0.000 0.714 144 K HN 0.347 nan 8.250 nan 0.000 0.440 145 E N -0.332 119.857 120.200 -0.018 0.000 2.110 145 E HA -0.213 4.137 4.350 0.000 0.000 0.193 145 E C 1.727 178.236 176.600 -0.152 0.000 0.988 145 E CA 1.198 57.529 56.400 -0.116 0.000 0.804 145 E CB -0.206 29.469 29.700 -0.041 0.000 0.745 145 E HN 0.361 nan 8.360 nan 0.000 0.458 146 F N -0.048 119.771 119.950 -0.217 0.000 2.095 146 F HA -0.223 4.304 4.527 0.000 0.000 0.298 146 F C 1.569 177.110 175.800 -0.432 0.000 1.104 146 F CA 1.604 59.396 58.000 -0.347 0.000 1.232 146 F CB -0.309 38.409 39.000 -0.470 0.000 0.987 146 F HN 0.037 nan 8.300 nan 0.000 0.475 147 F N 0.361 120.219 119.950 -0.153 0.000 2.206 147 F HA -0.016 4.511 4.527 0.000 0.000 0.298 147 F C 2.663 178.055 175.800 -0.680 0.000 1.090 147 F CA 1.564 59.440 58.000 -0.207 0.000 1.323 147 F CB -0.807 38.327 39.000 0.223 0.000 1.028 147 F HN -0.139 nan 8.300 nan 0.000 0.492 148 R N 0.160 120.014 120.500 -1.077 0.000 2.152 148 R HA -0.074 4.266 4.340 0.000 0.000 0.232 148 R C 1.758 177.617 176.300 -0.734 0.000 1.117 148 R CA 1.077 56.161 56.100 -1.694 0.000 0.981 148 R CB 0.071 29.570 30.300 -1.335 0.000 0.870 148 R HN -0.000 nan 8.270 nan 0.000 0.451 149 R N -0.223 119.977 120.500 -0.501 0.000 2.334 149 R HA 0.158 4.498 4.340 0.000 0.000 0.212 149 R C 0.398 176.520 176.300 -0.296 0.000 0.897 149 R CA 0.058 55.966 56.100 -0.320 0.000 1.056 149 R CB 0.298 30.445 30.300 -0.254 0.000 1.046 149 R HN 0.010 nan 8.270 nan 0.000 0.513 150 S N 1.103 116.568 115.700 -0.392 0.000 2.562 150 S HA 0.072 4.542 4.470 0.000 0.000 0.281 150 S C 0.857 175.389 174.600 -0.114 0.000 1.333 150 S CA 0.138 58.139 58.200 -0.331 0.000 1.052 150 S CB 0.690 63.632 63.200 -0.429 0.000 0.884 150 S HN 0.143 nan 8.310 nan 0.000 0.506 151 K N 3.384 123.737 120.400 -0.079 0.000 2.374 151 K HA 0.292 4.612 4.320 0.000 0.000 0.202 151 K C -0.257 176.334 176.600 -0.015 0.000 1.040 151 K CA -0.027 56.244 56.287 -0.028 0.000 1.085 151 K CB 0.262 32.742 32.500 -0.034 0.000 0.873 151 K HN 0.599 nan 8.250 nan 0.000 0.539 152 I N 1.783 122.346 120.570 -0.013 0.000 2.452 152 I HA -0.031 4.139 4.170 0.000 0.000 0.287 152 I C 1.656 177.723 176.117 -0.083 0.000 1.079 152 I CA -0.304 60.954 61.300 -0.069 0.000 1.387 152 I CB 1.183 39.112 38.000 -0.118 0.000 1.404 152 I HN 0.138 nan 8.210 nan 0.000 0.522 153 A N 6.616 129.386 122.820 -0.083 0.000 1.893 153 A HA -0.225 4.095 4.320 0.000 0.000 0.222 153 A C 2.174 179.736 177.584 -0.036 0.000 1.309 153 A CA 2.572 54.581 52.037 -0.046 0.000 0.681 153 A CB -0.935 18.031 19.000 -0.057 0.000 0.842 153 A HN 0.615 nan 8.150 nan 0.000 0.468 154 V N -1.190 118.630 119.914 -0.156 0.000 2.295 154 V HA -0.244 3.876 4.120 0.000 0.000 0.246 154 V C 2.376 178.544 176.094 0.124 0.000 1.049 154 V CA 2.257 64.495 62.300 -0.104 0.000 1.024 154 V CB -1.044 30.619 31.823 -0.267 0.000 0.648 154 V HN 0.560 nan 8.190 nan 0.000 0.447 155 F N 0.313 120.388 119.950 0.208 0.000 2.293 155 F HA -0.100 4.427 4.527 0.000 0.000 0.300 155 F C 2.342 178.369 175.800 0.379 0.000 1.086 155 F CA 1.092 59.304 58.000 0.354 0.000 1.375 155 F CB -0.943 38.142 39.000 0.142 0.000 1.045 155 F HN 0.275 nan 8.300 nan 0.000 0.516 156 D N 0.589 121.213 120.400 0.373 0.000 2.123 156 D HA -0.175 4.465 4.640 0.000 0.000 0.200 156 D C 2.164 178.673 176.300 0.348 0.000 0.976 156 D CA 0.949 55.148 54.000 0.332 0.000 0.831 156 D CB 0.119 41.032 40.800 0.188 0.000 0.974 156 D HN 0.085 nan 8.370 nan 0.000 0.469 157 K N 0.343 120.905 120.400 0.271 0.000 2.097 157 K HA -0.046 4.274 4.320 0.000 0.000 0.206 157 K C 2.336 179.131 176.600 0.324 0.000 1.049 157 K CA 1.020 57.448 56.287 0.235 0.000 0.933 157 K CB -0.334 32.263 32.500 0.162 0.000 0.717 157 K HN 0.168 nan 8.250 nan 0.000 0.442 158 M N -1.116 118.740 119.600 0.428 0.000 2.117 158 M HA -0.157 4.324 4.480 0.000 0.000 0.262 158 M C 2.048 178.646 176.300 0.496 0.000 1.065 158 M CA 1.630 57.252 55.300 0.537 0.000 1.114 158 M CB -0.467 32.467 32.600 0.555 0.000 1.361 158 M HN 0.363 nan 8.290 nan 0.000 0.408 159 W N 1.018 122.517 121.300 0.331 0.000 2.381 159 W HA -0.176 4.484 4.660 0.000 0.000 0.301 159 W C 1.636 178.256 176.519 0.168 0.000 1.205 159 W CA 1.662 59.160 57.345 0.255 0.000 1.285 159 W CB -0.296 29.340 29.460 0.293 0.000 1.133 159 W HN 0.155 nan 8.180 nan 0.000 0.521 160 T N 0.473 115.084 114.554 0.095 0.000 2.759 160 T HA -0.313 4.037 4.350 0.000 0.000 0.269 160 T C 1.309 175.928 174.700 -0.135 0.000 1.042 160 T CA 2.053 64.109 62.100 -0.072 0.000 1.140 160 T CB -0.824 68.088 68.868 0.073 0.000 0.864 160 T HN 0.397 nan 8.240 nan 0.000 0.455 161 Y N 1.541 121.776 120.300 -0.110 0.000 2.153 161 Y HA -0.006 4.544 4.550 0.000 0.000 0.289 161 Y C 2.257 177.979 175.900 -0.298 0.000 1.127 161 Y CA 1.186 59.185 58.100 -0.169 0.000 1.131 161 Y CB -0.490 37.894 38.460 -0.126 0.000 0.995 161 Y HN 0.086 nan 8.280 nan 0.000 0.505 162 M N 0.817 119.977 119.600 -0.733 0.000 2.159 162 M HA -0.190 4.290 4.480 0.000 0.000 0.263 162 M C 2.303 178.202 176.300 -0.670 0.000 1.063 162 M CA 2.259 57.034 55.300 -0.875 0.000 1.110 162 M CB -0.474 31.892 32.600 -0.390 0.000 1.374 162 M HN 0.372 nan 8.290 nan 0.000 0.411 163 R N 0.440 120.480 120.500 -0.767 0.000 2.193 163 R HA -0.079 4.261 4.340 0.000 0.000 0.229 163 R C 1.445 177.524 176.300 -0.368 0.000 1.110 163 R CA 1.804 57.485 56.100 -0.698 0.000 0.988 163 R CB -0.486 29.111 30.300 -1.171 0.000 0.871 163 R HN 0.391 nan 8.270 nan 0.000 0.458 164 S N -1.053 114.412 115.700 -0.392 0.000 2.701 164 S HA 0.453 4.923 4.470 0.000 0.000 0.242 164 S C 0.481 174.909 174.600 -0.286 0.000 1.025 164 S CA -0.350 57.692 58.200 -0.264 0.000 1.016 164 S CB 0.779 63.860 63.200 -0.199 0.000 0.977 164 S HN 0.421 nan 8.310 nan 0.000 0.546 165 A N 2.022 124.563 122.820 -0.464 0.000 2.462 165 A HA 0.535 4.855 4.320 0.000 0.000 0.243 165 A C 0.175 177.609 177.584 -0.251 0.000 1.076 165 A CA 0.120 51.887 52.037 -0.451 0.000 0.773 165 A CB 0.201 18.706 19.000 -0.825 0.000 1.010 165 A HN 0.407 nan 8.150 nan 0.000 0.493 166 E N 2.435 122.543 120.200 -0.152 0.000 2.256 166 E HA 0.451 4.801 4.350 0.000 0.000 0.268 166 E C -2.251 174.311 176.600 -0.063 0.000 0.877 166 E CA -1.356 54.988 56.400 -0.093 0.000 0.757 166 E CB 1.390 31.050 29.700 -0.066 0.000 1.183 166 E HN 0.738 nan 8.360 nan 0.000 0.418 167 P HA 0.104 nan 4.420 nan 0.000 0.274 167 P C 0.076 177.323 177.300 -0.088 0.000 1.256 167 P CA -0.463 62.601 63.100 -0.060 0.000 0.795 167 P CB 0.697 32.367 31.700 -0.049 0.000 1.038 168 S N -0.286 115.375 115.700 -0.065 0.000 2.593 168 S HA -0.013 4.457 4.470 0.000 0.000 0.300 168 S C 1.231 175.748 174.600 -0.138 0.000 1.267 168 S CA -0.212 57.948 58.200 -0.067 0.000 1.065 168 S CB -0.270 62.966 63.200 0.059 0.000 0.807 168 S HN 0.345 nan 8.310 nan 0.000 0.499 169 V N 3.758 123.469 119.914 -0.337 0.000 3.649 169 V HA 0.380 4.500 4.120 0.000 0.000 0.275 169 V C 0.306 176.256 176.094 -0.241 0.000 1.281 169 V CA -0.042 62.095 62.300 -0.272 0.000 1.143 169 V CB -1.186 30.404 31.823 -0.388 0.000 0.892 169 V HN 0.619 nan 8.190 nan 0.000 0.441 170 F N 1.644 121.657 119.950 0.104 0.000 2.371 170 F HA 0.679 5.206 4.527 0.000 0.000 0.329 170 F C 0.347 176.218 175.800 0.118 0.000 1.107 170 F CA -0.710 57.382 58.000 0.154 0.000 1.137 170 F CB 1.429 40.504 39.000 0.125 0.000 1.214 170 F HN 0.037 nan 8.300 nan 0.000 0.536 171 V N 0.247 120.372 119.914 0.352 0.000 3.001 171 V HA 0.597 4.717 4.120 0.000 0.000 0.314 171 V C 0.437 176.648 176.094 0.194 0.000 1.099 171 V CA -1.167 61.244 62.300 0.186 0.000 0.989 171 V CB 2.033 33.896 31.823 0.067 0.000 1.040 171 V HN 0.702 nan 8.190 nan 0.000 0.434 172 R N 1.007 121.581 120.500 0.122 0.000 2.090 172 R HA 0.179 4.519 4.340 0.000 0.000 0.228 172 R C 0.914 177.297 176.300 0.138 0.000 1.110 172 R CA 1.527 57.698 56.100 0.117 0.000 0.973 172 R CB -0.150 30.195 30.300 0.074 0.000 0.869 172 R HN 1.045 nan 8.270 nan 0.000 0.440 173 T N -5.337 109.292 114.554 0.125 0.000 2.864 173 T HA 0.241 4.591 4.350 0.000 0.000 0.299 173 T C 0.800 175.593 174.700 0.155 0.000 1.166 173 T CA -0.839 61.351 62.100 0.150 0.000 1.007 173 T CB 1.869 70.797 68.868 0.100 0.000 1.219 173 T HN -0.144 nan 8.240 nan 0.000 0.506 174 T N 1.238 115.923 114.554 0.219 0.000 2.720 174 T HA -0.061 4.289 4.350 0.000 0.000 0.268 174 T C 2.385 177.145 174.700 0.100 0.000 1.037 174 T CA 1.725 63.974 62.100 0.248 0.000 1.144 174 T CB -0.837 68.209 68.868 0.296 0.000 0.864 174 T HN 0.858 nan 8.240 nan 0.000 0.444 175 A N 1.277 124.149 122.820 0.087 0.000 1.940 175 A HA -0.172 4.148 4.320 0.000 0.000 0.219 175 A C 2.206 179.778 177.584 -0.021 0.000 1.176 175 A CA 1.969 54.033 52.037 0.045 0.000 0.631 175 A CB -0.596 18.436 19.000 0.053 0.000 0.814 175 A HN 0.640 nan 8.150 nan 0.000 0.446 176 E N -0.618 119.557 120.200 -0.042 0.000 2.106 176 E HA -0.080 4.270 4.350 0.000 0.000 0.192 176 E C 2.047 178.525 176.600 -0.205 0.000 0.984 176 E CA 0.920 57.266 56.400 -0.089 0.000 0.806 176 E CB -0.386 29.282 29.700 -0.053 0.000 0.750 176 E HN 0.511 nan 8.360 nan 0.000 0.458 177 G N 0.497 109.073 108.800 -0.374 0.000 2.402 177 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 177 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 177 G C 1.643 176.269 174.900 -0.457 0.000 1.162 177 G CA 0.840 45.453 45.100 -0.812 0.000 0.777 177 G HN 0.216 nan 8.290 nan 0.000 0.539 178 V N 1.625 121.389 119.914 -0.250 0.000 2.295 178 V HA -0.139 3.981 4.120 0.000 0.000 0.246 178 V C 3.333 179.422 176.094 -0.010 0.000 1.049 178 V CA 2.045 64.333 62.300 -0.020 0.000 1.024 178 V CB -0.858 30.998 31.823 0.055 0.000 0.648 178 V HN 0.464 nan 8.190 nan 0.000 0.447 179 A N -0.148 122.646 122.820 -0.044 0.000 1.933 179 A HA -0.252 4.068 4.320 0.000 0.000 0.218 179 A C 2.390 179.943 177.584 -0.051 0.000 1.175 179 A CA 2.017 54.034 52.037 -0.034 0.000 0.628 179 A CB -0.555 18.421 19.000 -0.041 0.000 0.814 179 A HN 0.501 nan 8.150 nan 0.000 0.444 180 R N -0.526 119.907 120.500 -0.112 0.000 2.075 180 R HA -0.073 4.267 4.340 0.000 0.000 0.232 180 R C 1.883 178.178 176.300 -0.009 0.000 1.126 180 R CA 1.624 57.615 56.100 -0.181 0.000 0.963 180 R CB -0.345 29.661 30.300 -0.490 0.000 0.858 180 R HN 0.294 nan 8.270 nan 0.000 0.435 181 V N 0.883 120.888 119.914 0.152 0.000 2.307 181 V HA -0.211 3.909 4.120 0.000 0.000 0.245 181 V C 2.338 178.506 176.094 0.124 0.000 1.045 181 V CA 1.898 64.346 62.300 0.248 0.000 1.024 181 V CB -0.468 31.498 31.823 0.238 0.000 0.651 181 V HN 0.370 nan 8.190 nan 0.000 0.449 182 R N -0.270 120.275 120.500 0.074 0.000 2.120 182 R HA -0.099 4.241 4.340 0.000 0.000 0.234 182 R C 2.130 178.450 176.300 0.033 0.000 1.123 182 R CA 0.871 56.999 56.100 0.048 0.000 0.975 182 R CB -0.144 30.175 30.300 0.031 0.000 0.866 182 R HN 0.232 nan 8.270 nan 0.000 0.446 183 K N -0.223 120.189 120.400 0.020 0.000 2.374 183 K HA 0.160 4.480 4.320 0.000 0.000 0.196 183 K C 0.917 177.526 176.600 0.014 0.000 1.023 183 K CA 0.391 56.683 56.287 0.008 0.000 1.103 183 K CB 0.759 33.250 32.500 -0.014 0.000 0.848 183 K HN -0.042 nan 8.250 nan 0.000 0.528 184 S N 0.812 116.536 115.700 0.039 0.000 2.631 184 S HA 0.081 4.551 4.470 0.000 0.000 0.217 184 S C 0.030 174.667 174.600 0.061 0.000 0.958 184 S CA -0.044 58.189 58.200 0.056 0.000 0.920 184 S CB 0.001 63.269 63.200 0.113 0.000 0.776 184 S HN 0.251 nan 8.310 nan 0.000 0.517 185 K N 0.293 120.723 120.400 0.050 0.000 3.016 185 K HA -0.220 4.100 4.320 0.000 0.000 0.262 185 K C 0.767 177.397 176.600 0.051 0.000 1.043 185 K CA 0.308 56.621 56.287 0.043 0.000 0.761 185 K CB -2.177 30.343 32.500 0.032 0.000 1.230 185 K HN 0.583 nan 8.250 nan 0.000 0.485 186 G N -0.135 108.706 108.800 0.068 0.000 2.141 186 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 186 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 186 G C 0.523 175.469 174.900 0.077 0.000 0.982 186 G CA 0.461 45.601 45.100 0.067 0.000 0.662 186 G HN 0.197 nan 8.290 nan 0.000 0.527 187 K N -0.851 119.610 120.400 0.101 0.000 2.374 187 K HA 0.293 4.613 4.320 0.000 0.000 0.196 187 K C -0.090 176.625 176.600 0.192 0.000 1.023 187 K CA -0.132 56.222 56.287 0.112 0.000 1.103 187 K CB 0.390 32.944 32.500 0.090 0.000 0.848 187 K HN 0.581 nan 8.250 nan 0.000 0.528 188 Y N 0.143 120.478 120.300 0.060 0.000 2.421 188 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 188 Y C -1.506 174.462 175.900 0.114 0.000 0.996 188 Y CA -1.324 56.828 58.100 0.086 0.000 1.046 188 Y CB 1.650 40.145 38.460 0.059 0.000 1.226 188 Y HN -0.033 nan 8.280 nan 0.000 0.445 189 A N 4.926 127.480 122.820 -0.442 0.000 2.365 189 A HA 0.647 4.967 4.320 0.000 0.000 0.318 189 A C -2.441 174.891 177.584 -0.420 0.000 1.091 189 A CA -0.573 51.316 52.037 -0.247 0.000 0.763 189 A CB 0.906 19.832 19.000 -0.124 0.000 1.248 189 A HN 0.687 nan 8.150 nan 0.000 0.442 190 Y N 1.882 122.048 120.300 -0.223 0.000 2.352 190 Y HA 0.620 5.170 4.550 0.000 0.000 0.339 190 Y C -0.968 174.937 175.900 0.009 0.000 0.992 190 Y CA -1.296 56.757 58.100 -0.079 0.000 1.100 190 Y CB 1.410 39.957 38.460 0.145 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.458 191 L N 8.212 129.205 121.223 -0.385 0.000 2.257 191 L HA 0.561 4.901 4.340 0.000 0.000 0.290 191 L C -0.619 175.908 176.870 -0.572 0.000 1.044 191 L CA -0.505 54.151 54.840 -0.307 0.000 0.810 191 L CB 0.497 42.512 42.059 -0.073 0.000 1.193 191 L HN 0.650 nan 8.230 nan 0.000 0.425 192 L N -0.080 120.914 121.223 -0.381 0.000 2.491 192 L HA 0.646 4.986 4.340 0.000 0.000 0.254 192 L C -0.816 175.985 176.870 -0.115 0.000 1.048 192 L CA -1.093 53.577 54.840 -0.284 0.000 0.855 192 L CB 1.943 43.863 42.059 -0.231 0.000 1.466 192 L HN 0.356 nan 8.230 nan 0.000 0.409 193 E N 0.546 120.713 120.200 -0.055 0.000 2.398 193 E HA 0.091 4.441 4.350 0.000 0.000 0.263 193 E C 0.912 177.532 176.600 0.032 0.000 1.046 193 E CA 0.404 56.781 56.400 -0.039 0.000 0.908 193 E CB 1.319 31.017 29.700 -0.005 0.000 0.963 193 E HN 0.765 nan 8.360 nan 0.000 0.431 194 S N 1.638 117.332 115.700 -0.009 0.000 2.392 194 S HA -0.287 4.183 4.470 0.000 0.000 0.232 194 S C 1.977 176.665 174.600 0.146 0.000 1.041 194 S CA 1.964 60.188 58.200 0.040 0.000 1.026 194 S CB -0.998 62.190 63.200 -0.021 0.000 0.845 194 S HN 0.749 nan 8.310 nan 0.000 0.465 195 T N 0.649 115.306 114.554 0.172 0.000 2.684 195 T HA -0.083 4.267 4.350 0.000 0.000 0.267 195 T C 1.888 176.938 174.700 0.583 0.000 1.036 195 T CA 1.583 63.904 62.100 0.368 0.000 1.148 195 T CB -0.543 68.592 68.868 0.445 0.000 0.863 195 T HN 0.224 nan 8.240 nan 0.000 0.436 196 M N 1.777 121.638 119.600 0.436 0.000 2.132 196 M HA 0.050 4.530 4.480 0.000 0.000 0.263 196 M C 2.383 178.888 176.300 0.342 0.000 1.065 196 M CA 1.141 56.673 55.300 0.386 0.000 1.122 196 M CB -1.663 31.125 32.600 0.314 0.000 1.365 196 M HN 0.301 nan 8.290 nan 0.000 0.411 197 N N 0.942 119.801 118.700 0.264 0.000 2.043 197 N HA -0.176 4.564 4.740 0.000 0.000 0.193 197 N C 1.555 177.199 175.510 0.223 0.000 1.037 197 N CA 1.678 54.853 53.050 0.209 0.000 0.851 197 N CB -0.128 38.443 38.487 0.141 0.000 1.027 197 N HN 0.422 nan 8.380 nan 0.000 0.422 198 E N -1.231 119.136 120.200 0.277 0.000 2.110 198 E HA -0.216 4.134 4.350 0.000 0.000 0.193 198 E C 1.710 178.519 176.600 0.347 0.000 0.988 198 E CA 0.978 57.568 56.400 0.318 0.000 0.804 198 E CB -0.231 29.691 29.700 0.371 0.000 0.745 198 E HN 0.474 nan 8.360 nan 0.000 0.458 199 Y N 1.323 121.763 120.300 0.234 0.000 2.114 199 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 199 Y C 1.969 177.845 175.900 -0.041 0.000 1.143 199 Y CA 1.335 59.383 58.100 -0.087 0.000 1.135 199 Y CB -0.152 38.058 38.460 -0.415 0.000 0.980 199 Y HN -0.042 nan 8.280 nan 0.000 0.499 200 I N 0.999 121.539 120.570 -0.050 0.000 2.264 200 I HA -0.296 3.874 4.170 0.000 0.000 0.248 200 I C 2.402 178.462 176.117 -0.095 0.000 1.111 200 I CA 1.831 63.061 61.300 -0.116 0.000 1.382 200 I CB -1.415 36.635 38.000 0.083 0.000 1.060 200 I HN 0.450 nan 8.210 nan 0.000 0.418 201 E N 0.580 120.780 120.200 -0.001 0.000 2.209 201 E HA -0.225 4.125 4.350 0.000 0.000 0.196 201 E C 1.208 177.803 176.600 -0.008 0.000 0.993 201 E CA 0.952 57.367 56.400 0.026 0.000 0.819 201 E CB 0.243 29.994 29.700 0.084 0.000 0.745 201 E HN 0.434 nan 8.360 nan 0.000 0.477 202 Q N 0.416 120.177 119.800 -0.065 0.000 2.201 202 Q HA 0.134 4.474 4.340 0.000 0.000 0.217 202 Q C -0.491 175.410 176.000 -0.164 0.000 0.860 202 Q CA 0.114 55.878 55.803 -0.066 0.000 0.984 202 Q CB 0.709 29.449 28.738 0.004 0.000 1.095 202 Q HN 0.034 nan 8.270 nan 0.000 0.477 203 R N 0.619 120.995 120.500 -0.207 0.000 2.589 203 R HA 0.424 4.764 4.340 0.000 0.000 0.293 203 R C 0.133 176.373 176.300 -0.100 0.000 0.963 203 R CA -0.649 55.325 56.100 -0.210 0.000 0.905 203 R CB 1.402 31.510 30.300 -0.320 0.000 1.144 203 R HN -0.030 nan 8.270 nan 0.000 0.459 204 K N 2.718 123.077 120.400 -0.067 0.000 2.380 204 K HA 0.070 4.390 4.320 0.000 0.000 0.267 204 K C -1.371 175.214 176.600 -0.025 0.000 0.990 204 K CA -0.998 55.269 56.287 -0.033 0.000 0.946 204 K CB 0.448 32.936 32.500 -0.020 0.000 0.937 204 K HN 0.333 nan 8.250 nan 0.000 0.491 205 P HA 0.070 nan 4.420 nan 0.000 0.258 205 P C -0.730 176.568 177.300 -0.002 0.000 1.403 205 P CA -0.014 63.083 63.100 -0.004 0.000 0.826 205 P CB -0.493 31.209 31.700 0.003 0.000 1.414 206 c N 1.111 119.705 118.600 -0.009 0.000 4.167 206 c HA -0.119 4.451 4.570 0.000 0.000 0.302 206 c C 1.056 175.152 174.090 0.010 0.000 1.384 206 c CA 0.969 57.296 56.329 -0.003 0.000 2.041 206 c CB -3.125 39.385 42.510 -0.000 0.000 1.303 206 c HN 0.527 nan 8.230 nan 0.000 0.718 207 D N -0.649 119.760 120.400 0.015 0.000 2.431 207 D HA 0.183 4.823 4.640 0.000 0.000 0.213 207 D C 0.530 176.850 176.300 0.034 0.000 1.130 207 D CA 0.705 54.719 54.000 0.023 0.000 0.834 207 D CB 0.051 40.864 40.800 0.023 0.000 0.985 207 D HN 0.696 nan 8.370 nan 0.000 0.504 208 T N -2.706 111.870 114.554 0.038 0.000 2.942 208 T HA 0.707 5.057 4.350 0.000 0.000 0.289 208 T C -0.313 174.418 174.700 0.052 0.000 1.044 208 T CA -0.961 61.171 62.100 0.054 0.000 1.023 208 T CB 2.463 71.373 68.868 0.071 0.000 1.123 208 T HN 0.090 nan 8.240 nan 0.000 0.512 209 M N 1.496 121.131 119.600 0.058 0.000 2.365 209 M HA 0.447 4.927 4.480 0.000 0.000 0.287 209 M C -1.482 174.853 176.300 0.058 0.000 1.154 209 M CA -0.737 54.596 55.300 0.054 0.000 0.941 209 M CB 2.318 34.942 32.600 0.041 0.000 1.704 209 M HN 0.886 nan 8.290 nan 0.000 0.479 210 K N 4.066 124.502 120.400 0.061 0.000 2.297 210 K HA 0.569 4.889 4.320 0.000 0.000 0.286 210 K C -1.257 175.365 176.600 0.037 0.000 1.053 210 K CA -0.544 55.777 56.287 0.056 0.000 0.940 210 K CB 0.757 33.298 32.500 0.068 0.000 1.019 210 K HN 0.532 nan 8.250 nan 0.000 0.475 211 V N 1.008 120.937 119.914 0.024 0.000 2.680 211 V HA 0.887 5.007 4.120 0.000 0.000 0.309 211 V C 0.188 176.288 176.094 0.009 0.000 1.052 211 V CA 0.084 62.392 62.300 0.014 0.000 0.908 211 V CB 0.699 32.527 31.823 0.008 0.000 1.001 211 V HN 1.101 nan 8.190 nan 0.000 0.431 212 G N 2.307 111.113 108.800 0.009 0.000 2.828 212 G HA2 0.337 4.297 3.960 0.000 0.000 0.463 212 G HA3 0.337 4.297 3.960 0.000 0.000 0.463 212 G C 0.184 175.088 174.900 0.008 0.000 1.394 212 G CA -0.075 45.030 45.100 0.010 0.000 0.862 212 G HN 2.052 nan 8.290 nan 0.000 0.540 213 G N -0.505 108.301 108.800 0.009 0.000 2.547 213 G HA2 0.538 4.498 3.960 0.000 0.000 0.291 213 G HA3 0.538 4.498 3.960 0.000 0.000 0.291 213 G C 0.117 175.011 174.900 -0.011 0.000 1.211 213 G CA -0.204 44.896 45.100 -0.001 0.000 0.950 213 G HN 0.847 nan 8.290 nan 0.000 0.504 214 N N -0.372 118.307 118.700 -0.036 0.000 2.508 214 N HA 0.090 4.831 4.740 0.000 0.000 0.264 214 N C 1.498 176.961 175.510 -0.077 0.000 1.216 214 N CA -0.342 52.660 53.050 -0.080 0.000 0.943 214 N CB 1.486 39.907 38.487 -0.110 0.000 1.113 214 N HN 0.307 nan 8.380 nan 0.000 0.447 215 L N -0.129 120.996 121.223 -0.163 0.000 2.313 215 L HA 0.009 4.349 4.340 0.000 0.000 0.214 215 L C 0.284 177.025 176.870 -0.215 0.000 1.119 215 L CA 0.750 55.487 54.840 -0.172 0.000 0.809 215 L CB -0.391 41.365 42.059 -0.504 0.000 0.933 215 L HN 0.621 nan 8.230 nan 0.000 0.449 216 D N -2.534 117.681 120.400 -0.309 0.000 2.759 216 D HA 0.298 4.938 4.640 0.000 0.000 0.321 216 D C -0.928 175.251 176.300 -0.201 0.000 1.267 216 D CA -0.579 53.281 54.000 -0.234 0.000 0.933 216 D CB 1.423 42.005 40.800 -0.365 0.000 1.431 216 D HN -0.286 nan 8.370 nan 0.000 0.504 217 S N -0.865 114.738 115.700 -0.161 0.000 2.733 217 S HA 0.656 5.126 4.470 0.000 0.000 0.294 217 S C -0.573 173.922 174.600 -0.176 0.000 1.149 217 S CA -0.926 57.177 58.200 -0.161 0.000 1.034 217 S CB 1.204 64.335 63.200 -0.114 0.000 1.015 217 S HN 0.649 nan 8.310 nan 0.000 0.486 218 K N 1.086 121.349 120.400 -0.228 0.000 2.228 218 K HA 0.875 5.195 4.320 0.000 0.000 0.261 218 K C -0.441 175.964 176.600 -0.325 0.000 0.941 218 K CA -1.247 54.892 56.287 -0.247 0.000 0.792 218 K CB 0.834 33.188 32.500 -0.243 0.000 1.495 218 K HN 0.614 nan 8.250 nan 0.000 0.387 219 G N -0.454 108.129 108.800 -0.361 0.000 2.684 219 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 219 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 219 G C -2.027 172.602 174.900 -0.452 0.000 1.425 219 G CA -0.635 44.186 45.100 -0.466 0.000 0.822 219 G HN 0.287 nan 8.290 nan 0.000 0.482 220 Y N -0.448 119.528 120.300 -0.540 0.000 2.361 220 Y HA 0.728 5.279 4.550 0.000 0.000 0.332 220 Y C 0.874 176.387 175.900 -0.646 0.000 1.101 220 Y CA -0.933 56.776 58.100 -0.650 0.000 1.137 220 Y CB 2.102 39.983 38.460 -0.965 0.000 1.207 220 Y HN 0.748 nan 8.280 nan 0.000 0.463 221 G N 1.852 110.634 108.800 -0.030 0.000 2.619 221 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 221 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 221 G C -1.432 173.826 174.900 0.597 0.000 1.334 221 G CA -0.934 44.341 45.100 0.291 0.000 0.934 221 G HN 0.551 nan 8.290 nan 0.000 0.476 222 I N 1.302 122.188 120.570 0.526 0.000 2.441 222 I HA 0.430 4.600 4.170 0.000 0.000 0.287 222 I C 0.766 176.990 176.117 0.179 0.000 1.049 222 I CA -0.248 61.243 61.300 0.318 0.000 1.381 222 I CB 1.502 39.614 38.000 0.187 0.000 1.409 222 I HN 0.518 nan 8.210 nan 0.000 0.523 223 A N 4.984 127.809 122.820 0.008 0.000 2.324 223 A HA 0.830 5.150 4.320 0.000 0.000 0.330 223 A C -0.156 177.292 177.584 -0.227 0.000 1.165 223 A CA -0.402 51.464 52.037 -0.285 0.000 0.813 223 A CB 1.135 19.797 19.000 -0.562 0.000 1.197 223 A HN 0.718 nan 8.150 nan 0.000 0.484 224 T N -0.173 114.224 114.554 -0.261 0.000 2.903 224 T HA 0.731 5.082 4.350 0.000 0.000 0.299 224 T C -3.195 171.367 174.700 -0.231 0.000 1.093 224 T CA -2.091 59.888 62.100 -0.202 0.000 1.002 224 T CB 1.520 70.302 68.868 -0.143 0.000 1.127 224 T HN 0.299 nan 8.240 nan 0.000 0.488 225 P HA 0.194 nan 4.420 nan 0.000 0.267 225 P C -0.249 176.949 177.300 -0.171 0.000 1.200 225 P CA -0.430 62.551 63.100 -0.198 0.000 0.772 225 P CB 0.386 31.990 31.700 -0.159 0.000 0.855 226 K N 1.784 122.080 120.400 -0.174 0.000 2.489 226 K HA 0.184 4.504 4.320 0.000 0.000 0.278 226 K C 1.245 177.785 176.600 -0.100 0.000 1.000 226 K CA 1.259 57.466 56.287 -0.133 0.000 1.012 226 K CB -0.525 31.898 32.500 -0.127 0.000 0.903 226 K HN 0.810 nan 8.250 nan 0.000 0.485 227 G N 1.829 110.582 108.800 -0.078 0.000 2.148 227 G HA2 -0.297 3.664 3.960 0.000 0.000 0.254 227 G HA3 -0.297 3.664 3.960 0.000 0.000 0.254 227 G C 0.124 174.987 174.900 -0.062 0.000 0.981 227 G CA 0.545 45.608 45.100 -0.061 0.000 0.670 227 G HN 0.654 nan 8.290 nan 0.000 0.528 228 S N -0.101 115.553 115.700 -0.076 0.000 2.579 228 S HA 0.505 4.975 4.470 0.000 0.000 0.275 228 S C 1.857 176.421 174.600 -0.060 0.000 1.345 228 S CA 0.882 59.035 58.200 -0.078 0.000 1.031 228 S CB 0.979 64.118 63.200 -0.101 0.000 0.892 228 S HN 1.497 nan 8.310 nan 0.000 0.529 229 S N 3.597 119.262 115.700 -0.059 0.000 2.603 229 S HA 0.080 4.550 4.470 0.000 0.000 0.220 229 S C 1.250 175.828 174.600 -0.037 0.000 0.967 229 S CA -0.035 58.141 58.200 -0.040 0.000 0.920 229 S CB -0.178 63.002 63.200 -0.035 0.000 0.773 229 S HN 0.582 nan 8.310 nan 0.000 0.529 230 L N 1.758 122.944 121.223 -0.062 0.000 2.354 230 L HA 0.420 4.760 4.340 0.000 0.000 0.212 230 L C 2.432 179.290 176.870 -0.019 0.000 1.091 230 L CA 0.875 55.682 54.840 -0.055 0.000 0.828 230 L CB -1.326 40.648 42.059 -0.142 0.000 0.973 230 L HN 0.402 nan 8.230 nan 0.000 0.461 231 G N 0.167 108.947 108.800 -0.034 0.000 2.672 231 G HA2 -0.474 3.486 3.960 0.000 0.000 0.218 231 G HA3 -0.474 3.486 3.960 0.000 0.000 0.218 231 G C 1.499 176.405 174.900 0.009 0.000 1.238 231 G CA 1.381 46.470 45.100 -0.019 0.000 0.791 231 G HN 0.456 nan 8.290 nan 0.000 0.606 232 N N 1.087 119.793 118.700 0.010 0.000 2.061 232 N HA -0.046 4.694 4.740 0.000 0.000 0.193 232 N C 2.402 177.932 175.510 0.033 0.000 1.030 232 N CA 2.250 55.312 53.050 0.020 0.000 0.856 232 N CB -0.492 38.005 38.487 0.015 0.000 1.023 232 N HN 0.335 nan 8.380 nan 0.000 0.424 233 A N -0.189 122.657 122.820 0.044 0.000 1.902 233 A HA -0.060 4.260 4.320 0.000 0.000 0.217 233 A C 2.451 180.079 177.584 0.074 0.000 1.181 233 A CA 1.588 53.663 52.037 0.064 0.000 0.623 233 A CB -0.895 18.159 19.000 0.090 0.000 0.818 233 A HN 0.201 nan 8.150 nan 0.000 0.443 234 V N 0.796 120.759 119.914 0.081 0.000 2.343 234 V HA -0.262 3.858 4.120 0.000 0.000 0.247 234 V C 2.441 178.573 176.094 0.064 0.000 1.051 234 V CA 2.337 64.688 62.300 0.086 0.000 1.036 234 V CB -1.080 30.792 31.823 0.082 0.000 0.654 234 V HN 0.765 nan 8.190 nan 0.000 0.451 235 N N 0.334 119.068 118.700 0.057 0.000 2.084 235 N HA -0.151 4.590 4.740 0.000 0.000 0.190 235 N C 1.670 177.204 175.510 0.040 0.000 1.030 235 N CA 1.719 54.803 53.050 0.057 0.000 0.849 235 N CB -0.294 38.222 38.487 0.048 0.000 1.012 235 N HN 0.435 nan 8.380 nan 0.000 0.423 236 L N -0.380 120.861 121.223 0.030 0.000 2.141 236 L HA -0.034 4.306 4.340 0.000 0.000 0.209 236 L C 2.403 179.269 176.870 -0.008 0.000 1.094 236 L CA 1.027 55.877 54.840 0.015 0.000 0.763 236 L CB -0.585 41.486 42.059 0.019 0.000 0.908 236 L HN 0.246 nan 8.230 nan 0.000 0.437 237 A N -0.227 122.588 122.820 -0.008 0.000 1.898 237 A HA -0.129 4.191 4.320 0.000 0.000 0.216 237 A C 2.346 179.876 177.584 -0.091 0.000 1.181 237 A CA 1.544 53.538 52.037 -0.072 0.000 0.620 237 A CB -0.723 18.264 19.000 -0.023 0.000 0.819 237 A HN 0.176 nan 8.150 nan 0.000 0.442 238 V N 0.225 120.131 119.914 -0.013 0.000 2.343 238 V HA -0.262 3.858 4.120 0.000 0.000 0.247 238 V C 2.558 178.661 176.094 0.015 0.000 1.051 238 V CA 1.965 64.280 62.300 0.025 0.000 1.036 238 V CB -0.741 31.147 31.823 0.108 0.000 0.654 238 V HN 0.575 nan 8.190 nan 0.000 0.451 239 L N -0.340 120.888 121.223 0.009 0.000 2.083 239 L HA -0.209 4.131 4.340 0.000 0.000 0.209 239 L C 2.571 179.427 176.870 -0.024 0.000 1.083 239 L CA 1.842 56.684 54.840 0.004 0.000 0.752 239 L CB -0.605 41.458 42.059 0.006 0.000 0.899 239 L HN 0.313 nan 8.230 nan 0.000 0.433 240 K N 0.665 121.026 120.400 -0.065 0.000 2.025 240 K HA -0.155 4.165 4.320 0.000 0.000 0.207 240 K C 2.176 178.706 176.600 -0.118 0.000 1.049 240 K CA 1.162 57.388 56.287 -0.102 0.000 0.933 240 K CB -0.049 32.346 32.500 -0.176 0.000 0.714 240 K HN 0.204 nan 8.250 nan 0.000 0.438 241 L N 1.073 122.205 121.223 -0.153 0.000 2.042 241 L HA -0.235 4.105 4.340 0.000 0.000 0.210 241 L C 2.403 179.257 176.870 -0.026 0.000 1.076 241 L CA 1.391 56.165 54.840 -0.109 0.000 0.749 241 L CB -0.683 41.313 42.059 -0.104 0.000 0.893 241 L HN 0.351 nan 8.230 nan 0.000 0.432 242 N N 0.511 119.213 118.700 0.003 0.000 2.084 242 N HA -0.209 4.531 4.740 0.000 0.000 0.190 242 N C 1.715 177.235 175.510 0.017 0.000 1.030 242 N CA 1.525 54.595 53.050 0.032 0.000 0.849 242 N CB 0.010 38.524 38.487 0.046 0.000 1.012 242 N HN 0.283 nan 8.380 nan 0.000 0.423 243 E N -0.487 119.715 120.200 0.003 0.000 2.268 243 E HA -0.091 4.259 4.350 0.000 0.000 0.195 243 E C 1.248 177.850 176.600 0.004 0.000 0.995 243 E CA 0.570 56.971 56.400 0.003 0.000 0.836 243 E CB 0.019 29.718 29.700 -0.002 0.000 0.763 243 E HN 0.571 nan 8.360 nan 0.000 0.491 244 Q N -0.795 119.005 119.800 -0.000 0.000 2.360 244 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 244 Q C 0.994 177.004 176.000 0.017 0.000 0.915 244 Q CA 0.410 56.218 55.803 0.008 0.000 0.943 244 Q CB 0.994 29.735 28.738 0.005 0.000 1.064 244 Q HN 0.378 nan 8.270 nan 0.000 0.511 245 G N 1.431 110.243 108.800 0.021 0.000 2.184 245 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 245 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 245 G C 0.637 175.560 174.900 0.040 0.000 0.975 245 G CA 0.569 45.687 45.100 0.031 0.000 0.642 245 G HN 0.417 nan 8.290 nan 0.000 0.536 246 L N 0.355 121.597 121.223 0.031 0.000 2.046 246 L HA 0.176 4.516 4.340 0.000 0.000 0.208 246 L C 2.785 179.682 176.870 0.045 0.000 1.077 246 L CA 2.411 57.269 54.840 0.030 0.000 0.747 246 L CB -0.265 41.799 42.059 0.009 0.000 0.896 246 L HN 0.393 nan 8.230 nan 0.000 0.432 247 L N -0.687 120.576 121.223 0.066 0.000 2.083 247 L HA -0.205 4.135 4.340 0.000 0.000 0.209 247 L C 2.200 179.182 176.870 0.187 0.000 1.083 247 L CA 1.257 56.181 54.840 0.141 0.000 0.752 247 L CB -0.941 41.234 42.059 0.193 0.000 0.899 247 L HN 0.321 nan 8.230 nan 0.000 0.433 248 D N 0.116 120.592 120.400 0.126 0.000 2.178 248 D HA -0.178 4.462 4.640 0.000 0.000 0.202 248 D C 2.113 178.491 176.300 0.131 0.000 0.974 248 D CA 1.068 55.137 54.000 0.116 0.000 0.841 248 D CB 0.065 40.910 40.800 0.074 0.000 0.953 248 D HN 0.262 nan 8.370 nan 0.000 0.478 249 K N 0.591 121.056 120.400 0.108 0.000 2.025 249 K HA -0.049 4.271 4.320 0.000 0.000 0.207 249 K C 2.285 178.967 176.600 0.136 0.000 1.049 249 K CA 0.607 56.952 56.287 0.096 0.000 0.933 249 K CB -0.037 32.500 32.500 0.061 0.000 0.714 249 K HN 0.062 nan 8.250 nan 0.000 0.438 250 L N 0.659 121.982 121.223 0.166 0.000 2.093 250 L HA -0.161 4.179 4.340 0.000 0.000 0.208 250 L C 2.477 179.678 176.870 0.552 0.000 1.085 250 L CA 1.013 56.018 54.840 0.275 0.000 0.755 250 L CB -0.390 41.669 42.059 0.000 0.000 0.904 250 L HN 0.153 nan 8.230 nan 0.000 0.435 251 K N 0.781 121.471 120.400 0.482 0.000 2.026 251 K HA -0.151 4.169 4.320 0.000 0.000 0.208 251 K C 1.834 178.634 176.600 0.333 0.000 1.048 251 K CA 1.524 58.012 56.287 0.336 0.000 0.929 251 K CB -0.136 32.402 32.500 0.064 0.000 0.713 251 K HN 0.197 nan 8.250 nan 0.000 0.439 252 N N 0.624 119.492 118.700 0.281 0.000 2.309 252 N HA -0.139 4.601 4.740 0.000 0.000 0.182 252 N C 1.487 177.120 175.510 0.204 0.000 1.018 252 N CA 0.965 54.195 53.050 0.301 0.000 0.876 252 N CB -0.078 38.549 38.487 0.234 0.000 0.972 252 N HN 0.366 nan 8.380 nan 0.000 0.434 253 K N -0.143 120.328 120.400 0.119 0.000 2.103 253 K HA -0.094 4.226 4.320 0.000 0.000 0.204 253 K C 1.196 177.632 176.600 -0.274 0.000 1.052 253 K CA 0.947 57.150 56.287 -0.141 0.000 0.945 253 K CB -0.045 32.277 32.500 -0.297 0.000 0.722 253 K HN 0.137 nan 8.250 nan 0.000 0.443 254 W N -0.991 120.466 121.300 0.262 0.000 3.114 254 W HA 0.145 4.805 4.660 0.000 0.000 0.279 254 W C 1.712 178.271 176.519 0.066 0.000 1.277 254 W CA -0.807 56.634 57.345 0.160 0.000 1.630 254 W CB 0.218 29.768 29.460 0.150 0.000 1.087 254 W HN 0.147 nan 8.180 nan 0.000 0.637 255 W N -1.894 119.407 121.300 0.001 0.000 2.924 255 W HA -0.027 4.633 4.660 0.000 0.000 0.273 255 W C 1.576 177.877 176.519 -0.363 0.000 1.046 255 W CA 0.656 57.840 57.345 -0.267 0.000 1.788 255 W CB -0.896 28.066 29.460 -0.830 0.000 1.127 255 W HN -0.188 nan 8.180 nan 0.000 0.571 256 Y N 0.717 121.239 120.300 0.369 0.000 2.397 256 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 256 Y C 1.890 177.856 175.900 0.110 0.000 1.115 256 Y CA 0.599 58.817 58.100 0.197 0.000 1.208 256 Y CB -1.027 37.530 38.460 0.162 0.000 1.046 256 Y HN -0.155 nan 8.280 nan 0.000 0.552 257 D N -0.103 120.405 120.400 0.179 0.000 2.348 257 D HA -0.067 4.573 4.640 0.000 0.000 0.216 257 D C 1.600 177.917 176.300 0.028 0.000 0.970 257 D CA 0.771 54.816 54.000 0.075 0.000 0.889 257 D CB 0.081 40.885 40.800 0.006 0.000 0.912 257 D HN 0.176 nan 8.370 nan 0.000 0.524 258 K N 0.312 120.737 120.400 0.041 0.000 2.352 258 K HA 0.144 4.464 4.320 0.000 0.000 0.194 258 K C 1.102 177.713 176.600 0.020 0.000 1.038 258 K CA -0.075 56.228 56.287 0.027 0.000 1.023 258 K CB 0.006 32.553 32.500 0.079 0.000 0.840 258 K HN 0.002 nan 8.250 nan 0.000 0.519 259 G N 1.851 110.678 108.800 0.044 0.000 2.257 259 G HA2 -0.152 3.808 3.960 0.000 0.000 0.235 259 G HA3 -0.152 3.808 3.960 0.000 0.000 0.235 259 G C 0.205 175.109 174.900 0.008 0.000 1.225 259 G CA 0.062 45.181 45.100 0.031 0.000 0.878 259 G HN 0.262 nan 8.290 nan 0.000 0.505 260 E N 0.479 120.665 120.200 -0.022 0.000 2.526 260 E HA 0.107 4.457 4.350 0.000 0.000 0.208 260 E C 0.531 177.127 176.600 -0.008 0.000 0.997 260 E CA -0.305 56.084 56.400 -0.018 0.000 0.961 260 E CB 0.523 30.201 29.700 -0.038 0.000 1.030 260 E HN 0.497 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.600 118.600 -0.000 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.334 56.329 0.008 0.000 1.963 261 c CB 0.000 42.514 42.510 0.007 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568