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 1y9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGLAMLGIG RIGWIEKKIP ECGPLDALVR PLALAPCTSD THTVWAGAIG DATA SEQUENCE DRHDMILGHE AVGQIVKVGS LVKRLKVGDK VIVPAITPDW GEEESQRGYP DATA SEQUENCE MHSGGMLGGW KFSNFKDGVF SEVFHVNEAD ANLALLPRDI KPEDAVMLSD DATA SEQUENCE MVTTGFHGAE LANIKLGDTV CVIGIGPVGL MSVAGANHLG AGRIFAVGSR DATA SEQUENCE KHCCDIALEY GATDIINYKN GDIVEQILKA TDGKGVDKVV IAGGXVHTFA DATA SEQUENCE QAVKMIKPGS DIGNVNYLGE GDNIDIPRSE WGVGMGHKHI HGGLTPGGRV DATA SEQUENCE RMEKLASLIS TGKLDTSKLI THRFEGLEKV EDALMLMKNK PADLIKPVVR DATA SEQUENCE IHYDDEDTLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.663 32.600 0.106 0.000 1.302 2 K N 0.897 121.389 120.400 0.154 0.000 2.118 2 K HA 0.954 5.274 4.320 0.000 0.000 0.254 2 K C -0.505 176.297 176.600 0.337 0.000 0.961 2 K CA -0.445 55.985 56.287 0.238 0.000 0.876 2 K CB 2.124 34.748 32.500 0.206 0.000 1.077 2 K HN 0.955 nan 8.250 nan 0.000 0.440 3 G N 1.389 110.424 108.800 0.392 0.000 2.698 3 G HA2 0.419 4.379 3.960 0.000 0.000 0.293 3 G HA3 0.419 4.379 3.960 0.000 0.000 0.293 3 G C -2.136 172.751 174.900 -0.023 0.000 1.437 3 G CA -0.951 44.304 45.100 0.258 0.000 0.852 3 G HN 0.512 nan 8.290 nan 0.000 0.499 4 L N 1.434 122.374 121.223 -0.472 0.000 2.275 4 L HA 0.849 5.189 4.340 0.000 0.000 0.288 4 L C 0.317 176.980 176.870 -0.344 0.000 1.046 4 L CA -0.351 53.971 54.840 -0.863 0.000 0.805 4 L CB 0.899 42.232 42.059 -1.211 0.000 1.193 4 L HN 0.916 nan 8.230 nan 0.000 0.426 5 A N 5.750 128.397 122.820 -0.289 0.000 2.413 5 A HA 0.646 4.966 4.320 0.000 0.000 0.307 5 A C -0.664 176.806 177.584 -0.190 0.000 1.087 5 A CA -0.769 51.165 52.037 -0.172 0.000 0.750 5 A CB 1.238 20.179 19.000 -0.098 0.000 1.296 5 A HN 0.807 nan 8.150 nan 0.000 0.423 6 M N 2.226 121.714 119.600 -0.188 0.000 2.188 6 M HA 0.381 4.861 4.480 0.000 0.000 0.354 6 M C -1.289 174.893 176.300 -0.196 0.000 1.342 6 M CA 0.041 55.199 55.300 -0.237 0.000 1.117 6 M CB -0.067 32.381 32.600 -0.254 0.000 1.670 6 M HN 0.580 nan 8.290 nan 0.000 0.466 7 L N 6.342 127.451 121.223 -0.191 0.000 2.959 7 L HA 0.495 4.835 4.340 0.000 0.000 0.236 7 L C 0.505 177.272 176.870 -0.172 0.000 1.296 7 L CA -0.516 54.266 54.840 -0.098 0.000 1.047 7 L CB -0.644 41.396 42.059 -0.032 0.000 1.395 7 L HN 1.073 nan 8.230 nan 0.000 0.492 8 G N 0.491 108.984 108.800 -0.512 0.000 2.758 8 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 8 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 8 G C -0.346 174.352 174.900 -0.337 0.000 1.389 8 G CA -1.187 43.529 45.100 -0.640 0.000 0.845 8 G HN 0.060 nan 8.290 nan 0.000 0.572 9 I N 1.629 122.049 120.570 -0.250 0.000 2.821 9 I HA 0.286 4.456 4.170 0.000 0.000 0.294 9 I C 1.934 177.950 176.117 -0.169 0.000 1.210 9 I CA 2.133 63.322 61.300 -0.186 0.000 1.430 9 I CB -0.348 37.601 38.000 -0.084 0.000 1.356 9 I HN 2.326 nan 8.210 nan 0.000 0.563 10 G N 5.712 114.339 108.800 -0.289 0.000 2.157 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 10 G C 0.291 175.078 174.900 -0.187 0.000 0.979 10 G CA -0.198 44.791 45.100 -0.185 0.000 0.650 10 G HN 0.583 nan 8.290 nan 0.000 0.529 11 R N -0.240 120.066 120.500 -0.323 0.000 2.604 11 R HA 0.727 5.067 4.340 0.000 0.000 0.281 11 R C 0.091 176.234 176.300 -0.263 0.000 1.020 11 R CA -0.401 55.592 56.100 -0.179 0.000 0.899 11 R CB 1.688 31.950 30.300 -0.064 0.000 1.205 11 R HN 0.633 nan 8.270 nan 0.000 0.450 12 I N -1.276 119.195 120.570 -0.164 0.000 2.846 12 I HA 1.029 5.199 4.170 0.000 0.000 0.307 12 I C -0.255 175.811 176.117 -0.085 0.000 1.053 12 I CA -0.769 60.431 61.300 -0.167 0.000 1.050 12 I CB 2.709 40.603 38.000 -0.177 0.000 1.239 12 I HN 0.607 nan 8.210 nan 0.000 0.439 13 G N 2.431 111.150 108.800 -0.134 0.000 2.523 13 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 13 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 13 G C -2.493 172.310 174.900 -0.161 0.000 1.450 13 G CA -0.914 44.143 45.100 -0.072 0.000 0.790 13 G HN 0.694 nan 8.290 nan 0.000 0.496 14 W N 0.339 121.650 121.300 0.017 0.000 2.261 14 W HA 0.644 5.304 4.660 0.000 0.000 0.323 14 W C 0.816 177.349 176.519 0.022 0.000 1.243 14 W CA -0.155 57.202 57.345 0.020 0.000 1.210 14 W CB 1.048 30.516 29.460 0.013 0.000 1.149 14 W HN 0.552 nan 8.180 nan 0.000 0.562 15 I N -1.347 119.379 120.570 0.259 0.000 3.074 15 I HA 0.566 4.736 4.170 0.000 0.000 0.310 15 I C -0.562 175.656 176.117 0.169 0.000 1.153 15 I CA -1.469 59.929 61.300 0.164 0.000 0.993 15 I CB 2.231 40.285 38.000 0.090 0.000 1.237 15 I HN 0.124 nan 8.210 nan 0.000 0.443 16 E N 2.677 122.948 120.200 0.118 0.000 2.179 16 E HA 0.548 4.898 4.350 0.000 0.000 0.275 16 E C -1.276 175.373 176.600 0.083 0.000 0.945 16 E CA -0.602 55.859 56.400 0.102 0.000 0.792 16 E CB 2.279 32.025 29.700 0.077 0.000 1.125 16 E HN 0.531 nan 8.360 nan 0.000 0.397 17 K N 1.798 122.249 120.400 0.084 0.000 2.482 17 K HA 0.391 4.711 4.320 0.000 0.000 0.257 17 K C -0.505 176.133 176.600 0.064 0.000 0.969 17 K CA -0.912 55.416 56.287 0.068 0.000 0.842 17 K CB 2.293 34.836 32.500 0.072 0.000 1.359 17 K HN 0.168 nan 8.250 nan 0.000 0.441 18 K N 1.247 121.678 120.400 0.052 0.000 2.414 18 K HA 0.147 4.467 4.320 0.000 0.000 0.272 18 K C 0.210 176.844 176.600 0.057 0.000 0.993 18 K CA -0.007 56.309 56.287 0.047 0.000 0.964 18 K CB 0.281 32.803 32.500 0.036 0.000 0.925 18 K HN 0.391 nan 8.250 nan 0.000 0.487 19 I N 4.795 125.398 120.570 0.055 0.000 2.618 19 I HA -0.003 4.167 4.170 0.000 0.000 0.284 19 I C -1.430 174.725 176.117 0.063 0.000 1.146 19 I CA -1.615 59.723 61.300 0.062 0.000 1.425 19 I CB 0.225 38.254 38.000 0.048 0.000 1.383 19 I HN 0.445 nan 8.210 nan 0.000 0.562 20 P HA 0.088 nan 4.420 nan 0.000 0.272 20 P C -0.686 176.665 177.300 0.085 0.000 1.230 20 P CA -0.337 62.806 63.100 0.072 0.000 0.788 20 P CB 0.559 32.317 31.700 0.097 0.000 0.949 21 E N -0.025 120.206 120.200 0.053 0.000 2.366 21 E HA 0.127 4.477 4.350 0.000 0.000 0.266 21 E C -0.468 176.221 176.600 0.149 0.000 1.051 21 E CA -0.086 56.355 56.400 0.068 0.000 0.884 21 E CB 0.952 30.671 29.700 0.032 0.000 1.006 21 E HN 0.393 nan 8.360 nan 0.000 0.417 22 C N 3.537 122.915 119.300 0.129 0.000 2.264 22 C HA 0.561 5.021 4.460 0.000 0.000 0.322 22 C C 0.793 175.845 174.990 0.103 0.000 1.210 22 C CA -0.371 58.734 59.018 0.145 0.000 1.539 22 C CB -0.800 26.983 27.740 0.071 0.000 2.167 22 C HN 0.743 nan 8.230 nan 0.000 0.463 23 G N 6.176 115.059 108.800 0.138 0.000 2.621 23 G HA2 0.376 4.336 3.960 0.000 0.000 0.271 23 G HA3 0.376 4.336 3.960 0.000 0.000 0.271 23 G C -1.127 173.807 174.900 0.056 0.000 1.236 23 G CA -0.553 44.600 45.100 0.089 0.000 0.958 23 G HN 0.533 nan 8.290 nan 0.000 0.512 24 P HA -0.069 nan 4.420 nan 0.000 0.218 24 P C 1.385 178.698 177.300 0.022 0.000 1.148 24 P CA 1.107 64.222 63.100 0.026 0.000 0.822 24 P CB 0.187 31.901 31.700 0.024 0.000 0.784 25 L N -1.526 119.715 121.223 0.031 0.000 2.640 25 L HA 0.204 4.544 4.340 0.000 0.000 0.230 25 L C 0.470 177.345 176.870 0.009 0.000 1.123 25 L CA -0.114 54.741 54.840 0.025 0.000 0.900 25 L CB -0.286 41.798 42.059 0.042 0.000 1.146 25 L HN -0.131 nan 8.230 nan 0.000 0.484 26 D N 0.685 121.082 120.400 -0.004 0.000 2.388 26 D HA 0.617 5.258 4.640 0.000 0.000 0.254 26 D C -0.108 176.125 176.300 -0.113 0.000 1.111 26 D CA -0.090 53.853 54.000 -0.095 0.000 0.993 26 D CB 1.947 42.682 40.800 -0.108 0.000 1.118 26 D HN 0.020 nan 8.370 nan 0.000 0.502 27 A N 0.458 123.162 122.820 -0.193 0.000 2.475 27 A HA 0.655 4.975 4.320 0.000 0.000 0.301 27 A C -1.085 176.394 177.584 -0.175 0.000 1.059 27 A CA -0.689 51.267 52.037 -0.136 0.000 0.710 27 A CB 1.026 19.974 19.000 -0.085 0.000 1.288 27 A HN 0.447 nan 8.150 nan 0.000 0.408 28 L N 1.615 122.762 121.223 -0.127 0.000 2.309 28 L HA 0.720 5.060 4.340 0.000 0.000 0.282 28 L C -0.808 175.919 176.870 -0.239 0.000 1.036 28 L CA -0.907 53.846 54.840 -0.144 0.000 0.806 28 L CB 1.620 43.633 42.059 -0.076 0.000 1.220 28 L HN 0.448 nan 8.230 nan 0.000 0.429 29 V N 2.416 122.057 119.914 -0.454 0.000 2.789 29 V HA 0.522 4.642 4.120 0.000 0.000 0.311 29 V C -0.447 175.201 176.094 -0.744 0.000 1.073 29 V CA -0.850 61.089 62.300 -0.602 0.000 0.921 29 V CB 2.280 33.668 31.823 -0.725 0.000 1.009 29 V HN 0.844 nan 8.190 nan 0.000 0.426 30 R N 3.647 123.893 120.500 -0.424 0.000 2.532 30 R HA 0.662 5.002 4.340 0.000 0.000 0.295 30 R C -2.901 173.391 176.300 -0.013 0.000 0.968 30 R CA -1.931 54.022 56.100 -0.245 0.000 0.916 30 R CB 1.888 31.990 30.300 -0.329 0.000 1.124 30 R HN 0.414 nan 8.270 nan 0.000 0.463 31 P HA 0.075 nan 4.420 nan 0.000 0.276 31 P C -0.063 177.418 177.300 0.302 0.000 1.235 31 P CA -0.282 63.014 63.100 0.326 0.000 0.772 31 P CB 1.194 33.108 31.700 0.356 0.000 0.871 32 L N 1.987 123.334 121.223 0.208 0.000 2.316 32 L HA 0.341 4.681 4.340 0.000 0.000 0.207 32 L C 1.128 178.022 176.870 0.040 0.000 1.070 32 L CA 0.567 55.489 54.840 0.137 0.000 0.820 32 L CB -0.002 42.122 42.059 0.108 0.000 0.992 32 L HN 0.398 nan 8.230 nan 0.000 0.466 33 A N 0.376 123.236 122.820 0.067 0.000 2.488 33 A HA 0.767 5.087 4.320 0.000 0.000 0.298 33 A C -1.290 176.334 177.584 0.067 0.000 1.044 33 A CA -0.317 51.745 52.037 0.042 0.000 0.693 33 A CB 1.524 20.543 19.000 0.031 0.000 1.272 33 A HN 0.034 nan 8.150 nan 0.000 0.402 34 L N 0.877 122.136 121.223 0.060 0.000 2.393 34 L HA 0.908 5.248 4.340 0.000 0.000 0.260 34 L C 0.039 176.958 176.870 0.081 0.000 1.002 34 L CA -0.743 54.152 54.840 0.092 0.000 0.818 34 L CB 2.422 44.539 42.059 0.097 0.000 1.369 34 L HN 0.966 nan 8.230 nan 0.000 0.412 35 A N 2.313 125.207 122.820 0.123 0.000 2.475 35 A HA 0.957 5.277 4.320 0.000 0.000 0.301 35 A C -2.889 174.797 177.584 0.171 0.000 1.059 35 A CA -1.368 50.728 52.037 0.098 0.000 0.710 35 A CB 2.157 21.192 19.000 0.058 0.000 1.288 35 A HN 0.335 nan 8.150 nan 0.000 0.408 36 P HA 0.573 nan 4.420 nan 0.000 0.283 36 P C -0.823 176.496 177.300 0.032 0.000 1.271 36 P CA -0.503 62.708 63.100 0.185 0.000 0.841 36 P CB 1.623 33.393 31.700 0.116 0.000 1.122 37 C N 1.188 120.476 119.300 -0.020 0.000 2.626 37 C HA 0.384 4.844 4.460 0.000 0.000 0.310 37 C C 2.168 177.161 174.990 0.005 0.000 1.191 37 C CA 0.310 59.318 59.018 -0.017 0.000 1.517 37 C CB 0.599 28.314 27.740 -0.043 0.000 2.102 37 C HN 0.835 nan 8.230 nan 0.000 0.479 38 T N 1.346 115.887 114.554 -0.021 0.000 2.849 38 T HA -0.116 4.234 4.350 0.000 0.000 0.270 38 T C 1.602 176.135 174.700 -0.279 0.000 1.066 38 T CA 2.109 64.129 62.100 -0.134 0.000 1.130 38 T CB -0.262 68.519 68.868 -0.144 0.000 0.864 38 T HN 0.681 nan 8.240 nan 0.000 0.481 39 S N 1.882 117.566 115.700 -0.028 0.000 2.365 39 S HA -0.155 4.315 4.470 0.000 0.000 0.225 39 S C 1.787 176.554 174.600 0.279 0.000 1.039 39 S CA 1.594 59.936 58.200 0.237 0.000 1.033 39 S CB -0.654 62.831 63.200 0.474 0.000 0.887 39 S HN 0.579 nan 8.310 nan 0.000 0.447 40 D N 0.538 121.076 120.400 0.229 0.000 2.218 40 D HA -0.040 4.600 4.640 0.000 0.000 0.204 40 D C 2.062 178.450 176.300 0.148 0.000 0.976 40 D CA 0.904 55.015 54.000 0.184 0.000 0.853 40 D CB -0.613 40.239 40.800 0.087 0.000 0.939 40 D HN 0.271 nan 8.370 nan 0.000 0.481 41 T N 0.031 114.670 114.554 0.143 0.000 2.684 41 T HA -0.155 4.195 4.350 0.000 0.000 0.267 41 T C 1.538 176.385 174.700 0.244 0.000 1.036 41 T CA 1.112 63.379 62.100 0.278 0.000 1.148 41 T CB -0.123 68.770 68.868 0.041 0.000 0.863 41 T HN 0.273 nan 8.240 nan 0.000 0.436 42 H N 0.495 119.620 119.070 0.091 0.000 2.395 42 H HA 0.059 4.615 4.556 0.000 0.000 0.299 42 H C 2.604 177.961 175.328 0.048 0.000 1.070 42 H CA 1.386 57.404 56.048 -0.050 0.000 1.356 42 H CB -0.909 28.543 29.762 -0.516 0.000 1.401 42 H HN 0.298 nan 8.280 nan 0.000 0.524 43 T N 0.980 115.689 114.554 0.258 0.000 2.701 43 T HA -0.077 4.273 4.350 0.000 0.000 0.263 43 T C 2.435 177.152 174.700 0.028 0.000 1.040 43 T CA 1.412 63.644 62.100 0.219 0.000 1.147 43 T CB -0.383 68.633 68.868 0.247 0.000 0.865 43 T HN 0.045 nan 8.240 nan 0.000 0.426 44 V N 0.091 119.951 119.914 -0.090 0.000 2.223 44 V HA -0.132 3.988 4.120 0.000 0.000 0.244 44 V C 2.255 178.132 176.094 -0.362 0.000 1.045 44 V CA 1.436 63.494 62.300 -0.403 0.000 1.000 44 V CB -0.543 30.727 31.823 -0.922 0.000 0.635 44 V HN 0.610 nan 8.190 nan 0.000 0.445 45 W N -0.868 120.441 121.300 0.016 0.000 2.737 45 W HA 0.283 4.943 4.660 -0.000 0.000 0.262 45 W C 2.229 178.759 176.519 0.019 0.000 1.282 45 W CA 0.845 58.198 57.345 0.013 0.000 1.386 45 W CB -0.143 29.323 29.460 0.011 0.000 1.099 45 W HN 0.347 nan 8.180 nan 0.000 0.621 46 A N -0.514 122.431 122.820 0.207 0.000 2.252 46 A HA 0.414 4.734 4.320 0.000 0.000 0.213 46 A C 1.666 179.293 177.584 0.071 0.000 1.188 46 A CA 0.794 52.905 52.037 0.123 0.000 0.863 46 A CB -0.640 18.414 19.000 0.090 0.000 0.893 46 A HN 0.271 nan 8.150 nan 0.000 0.495 47 G N -0.641 108.193 108.800 0.056 0.000 2.305 47 G HA2 -0.098 3.862 3.960 0.000 0.000 0.287 47 G HA3 -0.098 3.862 3.960 0.000 0.000 0.287 47 G C 1.009 175.949 174.900 0.067 0.000 1.036 47 G CA 0.774 45.894 45.100 0.034 0.000 0.887 47 G HN 1.360 nan 8.290 nan 0.000 0.505 48 A N -0.295 122.596 122.820 0.119 0.000 2.019 48 A HA 0.245 4.565 4.320 0.000 0.000 0.219 48 A C 2.070 179.786 177.584 0.220 0.000 1.164 48 A CA 1.700 53.836 52.037 0.164 0.000 0.644 48 A CB -0.232 18.864 19.000 0.160 0.000 0.805 48 A HN 1.589 nan 8.150 nan 0.000 0.449 49 I N -5.145 115.544 120.570 0.199 0.000 3.707 49 I HA 0.584 4.754 4.170 0.000 0.000 0.330 49 I C 0.569 176.705 176.117 0.032 0.000 1.572 49 I CA -0.040 61.325 61.300 0.107 0.000 1.104 49 I CB -0.163 37.881 38.000 0.072 0.000 1.240 49 I HN 0.380 nan 8.210 nan 0.000 0.475 50 G N 1.688 110.505 108.800 0.027 0.000 2.655 50 G HA2 -0.210 3.750 3.960 0.000 0.000 0.680 50 G HA3 -0.210 3.750 3.960 0.000 0.000 0.680 50 G C -1.197 173.686 174.900 -0.028 0.000 1.302 50 G CA -0.294 44.805 45.100 -0.002 0.000 0.872 50 G HN 0.481 nan 8.290 nan 0.000 0.540 51 D N 0.128 120.507 120.400 -0.035 0.000 2.339 51 D HA 0.656 5.296 4.640 0.000 0.000 0.245 51 D C 0.579 176.818 176.300 -0.101 0.000 1.115 51 D CA 0.009 53.961 54.000 -0.080 0.000 0.917 51 D CB 0.482 41.265 40.800 -0.027 0.000 1.192 51 D HN 0.528 nan 8.370 nan 0.000 0.428 52 R N 1.823 122.191 120.500 -0.221 0.000 2.668 52 R HA 0.380 4.720 4.340 0.000 0.000 0.272 52 R C -0.897 175.173 176.300 -0.384 0.000 1.019 52 R CA -0.699 55.294 56.100 -0.179 0.000 0.894 52 R CB 1.622 31.836 30.300 -0.144 0.000 1.228 52 R HN 0.620 nan 8.270 nan 0.000 0.460 53 H N 1.273 120.312 119.070 -0.051 0.000 2.667 53 H HA 0.179 4.735 4.556 -0.000 0.000 0.353 53 H C -0.573 174.730 175.328 -0.042 0.000 1.072 53 H CA -0.360 55.659 56.048 -0.048 0.000 1.214 53 H CB 1.893 31.633 29.762 -0.036 0.000 1.600 53 H HN 0.515 nan 8.280 nan 0.000 0.527 54 D N 1.117 121.545 120.400 0.046 0.000 2.945 54 D HA -0.211 4.429 4.640 0.000 0.000 0.225 54 D C 0.292 176.588 176.300 -0.006 0.000 1.158 54 D CA 0.738 54.750 54.000 0.021 0.000 0.805 54 D CB -1.039 39.788 40.800 0.045 0.000 1.098 54 D HN 0.527 nan 8.370 nan 0.000 0.426 55 M N 0.767 120.342 119.600 -0.042 0.000 2.108 55 M HA 0.298 4.778 4.480 0.000 0.000 0.354 55 M C 0.087 176.340 176.300 -0.078 0.000 1.229 55 M CA -0.511 54.757 55.300 -0.054 0.000 1.081 55 M CB 0.546 33.100 32.600 -0.077 0.000 1.606 55 M HN -0.050 nan 8.290 nan 0.000 0.467 56 I N 5.501 126.038 120.570 -0.056 0.000 2.648 56 I HA 0.006 4.176 4.170 0.000 0.000 0.284 56 I C -0.001 176.033 176.117 -0.138 0.000 1.153 56 I CA -0.014 61.243 61.300 -0.073 0.000 1.426 56 I CB 0.476 38.467 38.000 -0.014 0.000 1.381 56 I HN 0.696 nan 8.210 nan 0.000 0.571 57 L N 4.747 125.858 121.223 -0.187 0.000 2.448 57 L HA 0.723 5.063 4.340 0.000 0.000 0.258 57 L C 0.544 176.879 176.870 -0.892 0.000 1.104 57 L CA -0.464 54.173 54.840 -0.339 0.000 0.800 57 L CB 0.936 42.881 42.059 -0.189 0.000 1.241 57 L HN 0.850 nan 8.230 nan 0.000 0.472 58 G N 0.309 108.412 108.800 -1.161 0.000 2.788 58 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 58 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 58 G C -0.536 173.859 174.900 -0.842 0.000 1.147 58 G CA -0.151 43.891 45.100 -1.763 0.000 0.755 58 G HN 1.083 nan 8.290 nan 0.000 0.634 59 H N -0.142 118.645 119.070 -0.472 0.000 3.043 59 H HA 0.412 4.968 4.556 -0.000 0.000 0.244 59 H C -0.340 174.869 175.328 -0.198 0.000 1.199 59 H CA 0.047 55.936 56.048 -0.265 0.000 0.956 59 H CB 0.587 30.394 29.762 0.074 0.000 2.305 59 H HN 0.545 nan 8.280 nan 0.000 0.665 60 E N 1.629 121.680 120.200 -0.248 0.000 2.255 60 E HA 0.700 5.050 4.350 0.000 0.000 0.256 60 E C -1.219 175.333 176.600 -0.080 0.000 0.887 60 E CA -0.724 55.617 56.400 -0.099 0.000 0.782 60 E CB 2.382 32.045 29.700 -0.061 0.000 1.214 60 E HN 0.500 nan 8.360 nan 0.000 0.417 61 A N 2.205 124.988 122.820 -0.061 0.000 2.547 61 A HA 0.600 4.920 4.320 0.000 0.000 0.297 61 A C -1.128 176.493 177.584 0.063 0.000 1.056 61 A CA -0.596 51.439 52.037 -0.003 0.000 0.688 61 A CB 1.468 20.426 19.000 -0.070 0.000 1.282 61 A HN 0.329 nan 8.150 nan 0.000 0.400 62 V N 1.488 121.454 119.914 0.085 0.000 2.472 62 V HA 0.806 4.926 4.120 0.000 0.000 0.290 62 V C 0.818 176.993 176.094 0.135 0.000 1.037 62 V CA 0.579 62.936 62.300 0.095 0.000 0.908 62 V CB 1.512 33.374 31.823 0.065 0.000 0.985 62 V HN 1.393 nan 8.190 nan 0.000 0.454 63 G N 3.205 112.084 108.800 0.131 0.000 2.866 63 G HA2 0.657 4.617 3.960 0.000 0.000 0.289 63 G HA3 0.657 4.617 3.960 0.000 0.000 0.289 63 G C -1.656 173.265 174.900 0.036 0.000 1.396 63 G CA -0.512 44.657 45.100 0.115 0.000 0.848 63 G HN 0.577 nan 8.290 nan 0.000 0.515 64 Q N -0.114 119.665 119.800 -0.036 0.000 2.323 64 Q HA 0.456 4.796 4.340 0.000 0.000 0.271 64 Q C -0.708 175.216 176.000 -0.128 0.000 1.048 64 Q CA -0.841 54.921 55.803 -0.068 0.000 0.792 64 Q CB 1.848 30.538 28.738 -0.079 0.000 1.280 64 Q HN 0.386 nan 8.270 nan 0.000 0.441 65 I N 4.982 125.496 120.570 -0.093 0.000 2.556 65 I HA -0.027 4.143 4.170 0.000 0.000 0.284 65 I C 1.207 177.254 176.117 -0.118 0.000 1.114 65 I CA 0.396 61.633 61.300 -0.106 0.000 1.418 65 I CB 0.885 38.846 38.000 -0.065 0.000 1.394 65 I HN 0.708 nan 8.210 nan 0.000 0.552 66 V N 2.983 122.814 119.914 -0.139 0.000 3.635 66 V HA 0.358 4.478 4.120 0.000 0.000 0.266 66 V C 0.510 176.550 176.094 -0.089 0.000 1.316 66 V CA 0.211 62.438 62.300 -0.123 0.000 1.060 66 V CB 0.031 31.765 31.823 -0.149 0.000 0.820 66 V HN 0.810 nan 8.190 nan 0.000 0.447 67 K N 0.859 121.209 120.400 -0.082 0.000 2.557 67 K HA 0.626 4.946 4.320 0.000 0.000 0.261 67 K C -1.573 174.994 176.600 -0.055 0.000 0.932 67 K CA -0.307 55.945 56.287 -0.058 0.000 0.829 67 K CB 2.862 35.335 32.500 -0.044 0.000 1.358 67 K HN 0.261 nan 8.250 nan 0.000 0.430 68 V N -0.180 119.709 119.914 -0.041 0.000 2.914 68 V HA 0.848 4.968 4.120 0.000 0.000 0.314 68 V C 0.263 176.344 176.094 -0.021 0.000 1.084 68 V CA -0.599 61.680 62.300 -0.035 0.000 0.963 68 V CB 1.520 33.324 31.823 -0.030 0.000 1.025 68 V HN 0.816 nan 8.190 nan 0.000 0.432 69 G N 1.255 110.046 108.800 -0.015 0.000 2.599 69 G HA2 0.392 4.352 3.960 0.000 0.000 0.264 69 G HA3 0.392 4.352 3.960 0.000 0.000 0.264 69 G C 1.022 175.920 174.900 -0.003 0.000 1.200 69 G CA 0.128 45.227 45.100 -0.002 0.000 0.896 69 G HN 1.633 nan 8.290 nan 0.000 0.536 70 S N -0.272 115.429 115.700 0.002 0.000 2.469 70 S HA -0.030 4.440 4.470 0.000 0.000 0.238 70 S C 1.666 176.266 174.600 0.000 0.000 0.998 70 S CA 0.628 58.828 58.200 0.000 0.000 0.957 70 S CB -0.148 63.054 63.200 0.003 0.000 0.764 70 S HN 0.379 nan 8.310 nan 0.000 0.514 71 L N 1.468 122.692 121.223 0.003 0.000 2.728 71 L HA 0.362 4.702 4.340 0.000 0.000 0.238 71 L C -0.264 176.605 176.870 -0.001 0.000 1.143 71 L CA -0.274 54.568 54.840 0.003 0.000 0.937 71 L CB 0.572 42.636 42.059 0.008 0.000 1.225 71 L HN 0.145 nan 8.230 nan 0.000 0.507 72 V N 1.463 121.375 119.914 -0.004 0.000 2.470 72 V HA 0.080 4.200 4.120 0.000 0.000 0.276 72 V C 0.993 177.081 176.094 -0.010 0.000 1.040 72 V CA 0.117 62.412 62.300 -0.008 0.000 1.008 72 V CB 1.220 33.035 31.823 -0.013 0.000 0.990 72 V HN 0.266 nan 8.190 nan 0.000 0.477 73 K N 3.992 124.385 120.400 -0.012 0.000 2.391 73 K HA 0.245 4.565 4.320 0.000 0.000 0.197 73 K C 1.452 178.044 176.600 -0.014 0.000 1.087 73 K CA 0.244 56.524 56.287 -0.012 0.000 1.012 73 K CB 0.639 33.131 32.500 -0.013 0.000 0.925 73 K HN 0.506 nan 8.250 nan 0.000 0.547 74 R N 0.138 120.629 120.500 -0.016 0.000 2.334 74 R HA 0.326 4.666 4.340 0.000 0.000 0.212 74 R C 0.319 176.612 176.300 -0.012 0.000 0.897 74 R CA 0.061 56.151 56.100 -0.016 0.000 1.056 74 R CB 0.571 30.857 30.300 -0.023 0.000 1.046 74 R HN -0.067 nan 8.270 nan 0.000 0.513 75 L N 1.169 122.385 121.223 -0.012 0.000 2.371 75 L HA 0.495 4.835 4.340 0.000 0.000 0.262 75 L C -0.744 176.119 176.870 -0.012 0.000 1.006 75 L CA -1.005 53.828 54.840 -0.011 0.000 0.818 75 L CB 2.221 44.272 42.059 -0.013 0.000 1.354 75 L HN -0.061 nan 8.230 nan 0.000 0.415 76 K N 0.115 120.509 120.400 -0.011 0.000 2.509 76 K HA 0.605 4.925 4.320 0.000 0.000 0.266 76 K C -1.165 175.426 176.600 -0.015 0.000 0.987 76 K CA -0.948 55.333 56.287 -0.011 0.000 0.868 76 K CB 1.948 34.448 32.500 -0.000 0.000 1.421 76 K HN 0.167 nan 8.250 nan 0.000 0.444 77 V N 1.651 121.552 119.914 -0.023 0.000 2.681 77 V HA 0.082 4.202 4.120 0.000 0.000 0.306 77 V C 1.501 177.593 176.094 -0.003 0.000 1.077 77 V CA 2.107 64.389 62.300 -0.030 0.000 1.224 77 V CB -0.048 31.745 31.823 -0.050 0.000 0.879 77 V HN 1.143 nan 8.190 nan 0.000 0.494 78 G N 3.670 112.460 108.800 -0.016 0.000 2.241 78 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 78 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 78 G C 0.012 174.913 174.900 0.001 0.000 0.998 78 G CA 0.084 45.185 45.100 0.001 0.000 0.621 78 G HN 0.700 nan 8.290 nan 0.000 0.519 79 D N 1.662 122.061 120.400 -0.001 0.000 2.525 79 D HA 0.349 4.989 4.640 0.000 0.000 0.235 79 D C 0.761 177.060 176.300 -0.000 0.000 1.137 79 D CA 0.708 54.709 54.000 0.002 0.000 0.868 79 D CB 0.565 41.364 40.800 -0.001 0.000 1.180 79 D HN 0.442 nan 8.370 nan 0.000 0.465 80 K N 0.900 121.307 120.400 0.012 0.000 2.159 80 K HA 0.529 4.849 4.320 0.000 0.000 0.266 80 K C -0.404 176.211 176.600 0.026 0.000 0.975 80 K CA -0.896 55.403 56.287 0.021 0.000 0.865 80 K CB 1.734 34.252 32.500 0.031 0.000 1.087 80 K HN 0.249 nan 8.250 nan 0.000 0.446 81 V N -0.021 119.915 119.914 0.037 0.000 2.925 81 V HA 0.560 4.680 4.120 0.000 0.000 0.311 81 V C -0.511 175.622 176.094 0.064 0.000 1.104 81 V CA -1.169 61.159 62.300 0.047 0.000 0.954 81 V CB 1.538 33.392 31.823 0.051 0.000 1.022 81 V HN 0.614 nan 8.190 nan 0.000 0.427 82 I N 3.006 123.611 120.570 0.058 0.000 2.325 82 I HA 0.404 4.574 4.170 0.000 0.000 0.291 82 I C -0.303 175.868 176.117 0.089 0.000 1.019 82 I CA -0.619 60.718 61.300 0.062 0.000 1.302 82 I CB 1.620 39.642 38.000 0.036 0.000 1.401 82 I HN 0.459 nan 8.210 nan 0.000 0.485 83 V N 9.109 129.091 119.914 0.114 0.000 2.364 83 V HA 0.265 4.385 4.120 0.000 0.000 0.272 83 V C -1.920 174.256 176.094 0.137 0.000 1.036 83 V CA -1.688 60.711 62.300 0.165 0.000 0.880 83 V CB 0.784 32.726 31.823 0.198 0.000 0.991 83 V HN 0.583 nan 8.190 nan 0.000 0.460 84 P HA 0.176 nan 4.420 nan 0.000 0.275 84 P C 0.561 177.967 177.300 0.176 0.000 1.228 84 P CA -0.185 62.986 63.100 0.117 0.000 0.786 84 P CB 1.458 33.219 31.700 0.102 0.000 0.927 85 A N 3.227 126.116 122.820 0.114 0.000 1.972 85 A HA -0.085 4.235 4.320 0.000 0.000 0.219 85 A C 1.089 178.752 177.584 0.133 0.000 1.169 85 A CA 1.340 53.474 52.037 0.161 0.000 0.635 85 A CB -0.795 18.195 19.000 -0.016 0.000 0.810 85 A HN 0.496 nan 8.150 nan 0.000 0.446 86 I N 0.874 121.454 120.570 0.016 0.000 2.336 86 I HA 0.265 4.435 4.170 0.000 0.000 0.292 86 I C 0.228 176.327 176.117 -0.030 0.000 0.991 86 I CA 0.214 61.491 61.300 -0.038 0.000 1.227 86 I CB 1.657 39.591 38.000 -0.110 0.000 1.366 86 I HN 0.169 nan 8.210 nan 0.000 0.466 87 T N 4.300 118.791 114.554 -0.105 0.000 3.327 87 T HA 0.519 4.869 4.350 0.000 0.000 0.373 87 T C -2.626 171.978 174.700 -0.160 0.000 1.589 87 T CA -1.988 60.064 62.100 -0.080 0.000 1.497 87 T CB 0.476 69.251 68.868 -0.154 0.000 1.032 87 T HN 0.119 nan 8.240 nan 0.000 0.640 88 P HA 0.187 nan 4.420 nan 0.000 0.270 88 P C -0.365 176.674 177.300 -0.436 0.000 1.223 88 P CA -0.236 62.515 63.100 -0.582 0.000 0.785 88 P CB 0.501 31.414 31.700 -1.311 0.000 0.923 89 D N 1.458 121.673 120.400 -0.308 0.000 2.422 89 D HA 0.024 4.664 4.640 0.000 0.000 0.227 89 D C 0.436 176.647 176.300 -0.147 0.000 1.190 89 D CA 0.070 53.997 54.000 -0.122 0.000 0.905 89 D CB 0.170 40.935 40.800 -0.057 0.000 1.034 89 D HN 0.447 nan 8.370 nan 0.000 0.507 90 W N 1.605 122.911 121.300 0.009 0.000 2.525 90 W HA 0.034 4.694 4.660 0.000 0.000 0.259 90 W C 2.263 178.789 176.519 0.012 0.000 1.253 90 W CA 0.231 57.581 57.345 0.008 0.000 1.262 90 W CB 0.244 29.705 29.460 0.002 0.000 1.122 90 W HN 0.441 nan 8.180 nan 0.000 0.607 91 G N -0.592 108.313 108.800 0.175 0.000 3.088 91 G HA2 -0.012 3.948 3.960 0.000 0.000 0.217 91 G HA3 -0.012 3.948 3.960 0.000 0.000 0.217 91 G C 0.510 175.450 174.900 0.066 0.000 1.159 91 G CA -0.270 44.900 45.100 0.116 0.000 0.760 91 G HN -0.048 nan 8.290 nan 0.000 0.550 92 E N 0.541 120.763 120.200 0.037 0.000 2.408 92 E HA -0.003 4.347 4.350 0.000 0.000 0.259 92 E C 1.102 177.717 176.600 0.026 0.000 1.110 92 E CA -0.210 56.199 56.400 0.015 0.000 0.929 92 E CB 1.001 30.692 29.700 -0.015 0.000 0.971 92 E HN 0.424 nan 8.360 nan 0.000 0.438 93 E N 1.691 121.905 120.200 0.024 0.000 2.086 93 E HA -0.295 4.055 4.350 0.000 0.000 0.200 93 E C 1.066 177.699 176.600 0.055 0.000 1.012 93 E CA 1.972 58.393 56.400 0.035 0.000 0.812 93 E CB 0.148 29.863 29.700 0.024 0.000 0.743 93 E HN 0.406 nan 8.360 nan 0.000 0.453 94 E N 0.225 120.458 120.200 0.055 0.000 2.110 94 E HA -0.113 4.237 4.350 0.000 0.000 0.193 94 E C 2.186 178.853 176.600 0.111 0.000 0.988 94 E CA 1.379 57.841 56.400 0.103 0.000 0.804 94 E CB -0.067 29.700 29.700 0.111 0.000 0.745 94 E HN 0.156 nan 8.360 nan 0.000 0.458 95 S N 0.849 116.573 115.700 0.040 0.000 2.368 95 S HA -0.178 4.292 4.470 0.000 0.000 0.224 95 S C 1.840 176.495 174.600 0.092 0.000 1.029 95 S CA 1.002 59.219 58.200 0.028 0.000 0.988 95 S CB -0.219 62.973 63.200 -0.013 0.000 0.838 95 S HN 0.302 nan 8.310 nan 0.000 0.462 96 Q N 0.732 120.584 119.800 0.087 0.000 2.291 96 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 96 Q C 1.795 177.840 176.000 0.075 0.000 0.970 96 Q CA 0.863 56.716 55.803 0.083 0.000 0.876 96 Q CB -0.160 28.619 28.738 0.068 0.000 0.935 96 Q HN 0.607 nan 8.270 nan 0.000 0.455 97 R N -0.941 119.615 120.500 0.092 0.000 2.466 97 R HA 0.273 4.613 4.340 0.000 0.000 0.279 97 R C 0.586 176.935 176.300 0.083 0.000 0.976 97 R CA 0.567 56.729 56.100 0.103 0.000 1.081 97 R CB 0.356 30.735 30.300 0.132 0.000 1.215 97 R HN 0.115 nan 8.270 nan 0.000 0.546 98 G N 0.508 109.319 108.800 0.019 0.000 2.134 98 G HA2 -0.279 3.681 3.960 0.000 0.000 0.209 98 G HA3 -0.279 3.681 3.960 0.000 0.000 0.209 98 G C -0.517 174.167 174.900 -0.361 0.000 0.993 98 G CA -0.144 44.862 45.100 -0.156 0.000 0.669 98 G HN 0.454 nan 8.290 nan 0.000 0.519 99 Y N -0.197 120.134 120.300 0.051 0.000 2.470 99 Y HA 0.344 4.894 4.550 0.000 0.000 0.352 99 Y C -1.386 174.480 175.900 -0.057 0.000 0.967 99 Y CA -1.564 56.566 58.100 0.049 0.000 1.121 99 Y CB 1.532 40.088 38.460 0.161 0.000 1.149 99 Y HN 0.103 nan 8.280 nan 0.000 0.641 100 P HA -0.201 nan 4.420 nan 0.000 0.222 100 P C 1.683 178.758 177.300 -0.376 0.000 1.147 100 P CA 1.313 64.204 63.100 -0.348 0.000 0.790 100 P CB 0.115 31.348 31.700 -0.778 0.000 0.780 101 M N -1.996 117.412 119.600 -0.319 0.000 2.549 101 M HA -0.087 4.393 4.480 0.000 0.000 0.260 101 M C 0.504 176.523 176.300 -0.468 0.000 1.076 101 M CA 1.793 56.853 55.300 -0.399 0.000 1.090 101 M CB -1.713 30.629 32.600 -0.431 0.000 1.418 101 M HN 0.030 nan 8.290 nan 0.000 0.486 102 H N 1.569 120.625 119.070 -0.024 0.000 2.469 102 H HA 0.328 4.884 4.556 0.000 0.000 0.286 102 H C 0.140 175.442 175.328 -0.043 0.000 1.106 102 H CA -0.012 56.025 56.048 -0.018 0.000 1.055 102 H CB -0.234 29.517 29.762 -0.018 0.000 1.618 102 H HN 0.468 nan 8.280 nan 0.000 0.559 103 S N 0.034 115.711 115.700 -0.039 0.000 2.555 103 S HA 0.245 4.715 4.470 0.000 0.000 0.293 103 S C 1.526 176.107 174.600 -0.031 0.000 1.248 103 S CA 0.430 58.592 58.200 -0.063 0.000 1.096 103 S CB 0.544 63.642 63.200 -0.170 0.000 0.881 103 S HN 0.626 nan 8.310 nan 0.000 0.498 104 G N 1.963 110.748 108.800 -0.025 0.000 2.176 104 G HA2 0.274 4.234 3.960 0.000 0.000 0.253 104 G HA3 0.274 4.234 3.960 0.000 0.000 0.253 104 G C 0.767 175.631 174.900 -0.059 0.000 0.979 104 G CA -0.057 45.015 45.100 -0.047 0.000 0.641 104 G HN 2.410 nan 8.290 nan 0.000 0.530 105 G N -1.525 107.261 108.800 -0.023 0.000 2.351 105 G HA2 0.456 4.416 3.960 0.000 0.000 0.353 105 G HA3 0.456 4.416 3.960 0.000 0.000 0.353 105 G C -0.229 174.688 174.900 0.028 0.000 1.358 105 G CA 0.059 45.140 45.100 -0.032 0.000 0.995 105 G HN 1.293 nan 8.290 nan 0.000 0.611 106 M N 1.235 120.828 119.600 -0.010 0.000 2.260 106 M HA 0.358 4.838 4.480 0.000 0.000 0.348 106 M C 1.369 177.770 176.300 0.169 0.000 1.342 106 M CA 0.652 55.971 55.300 0.031 0.000 1.040 106 M CB -0.335 32.214 32.600 -0.085 0.000 1.810 106 M HN 1.078 nan 8.290 nan 0.000 0.453 107 L N 3.544 125.021 121.223 0.423 0.000 4.367 107 L HA -0.288 4.052 4.340 0.000 0.000 0.424 107 L C 1.181 178.178 176.870 0.212 0.000 1.152 107 L CA 0.407 55.420 54.840 0.288 0.000 0.974 107 L CB -2.667 39.540 42.059 0.246 0.000 2.012 107 L HN 1.024 nan 8.230 nan 0.000 0.922 108 G N -0.004 108.899 108.800 0.171 0.000 2.484 108 G HA2 0.093 4.053 3.960 0.000 0.000 0.218 108 G HA3 0.093 4.053 3.960 0.000 0.000 0.218 108 G C 1.312 176.297 174.900 0.143 0.000 1.130 108 G CA 0.758 45.964 45.100 0.177 0.000 0.784 108 G HN 0.569 nan 8.290 nan 0.000 0.543 109 G N -0.611 108.188 108.800 -0.003 0.000 2.572 109 G HA2 -0.045 3.915 3.960 0.000 0.000 0.216 109 G HA3 -0.045 3.915 3.960 0.000 0.000 0.216 109 G C 0.385 175.248 174.900 -0.062 0.000 1.133 109 G CA -0.312 44.725 45.100 -0.105 0.000 0.791 109 G HN 0.297 nan 8.290 nan 0.000 0.538 110 W N 2.602 123.771 121.300 -0.219 0.000 2.422 110 W HA 0.535 5.195 4.660 -0.000 0.000 0.349 110 W C 0.746 176.983 176.519 -0.470 0.000 1.062 110 W CA -1.768 55.397 57.345 -0.300 0.000 1.497 110 W CB 0.370 29.663 29.460 -0.278 0.000 1.407 110 W HN -0.047 nan 8.180 nan 0.000 0.393 111 K N 3.726 123.797 120.400 -0.548 0.000 2.161 111 K HA 0.071 4.391 4.320 0.000 0.000 0.205 111 K C 0.264 176.335 176.600 -0.883 0.000 1.035 111 K CA 0.232 55.849 56.287 -1.116 0.000 0.970 111 K CB -0.280 31.749 32.500 -0.784 0.000 0.866 111 K HN -0.037 nan 8.250 nan 0.000 0.461 112 F N 3.092 122.827 119.950 -0.358 0.000 2.571 112 F HA -0.127 4.400 4.527 -0.000 0.000 0.390 112 F C 1.291 176.980 175.800 -0.186 0.000 1.043 112 F CA 0.712 58.577 58.000 -0.225 0.000 1.164 112 F CB -0.240 38.711 39.000 -0.082 0.000 1.049 112 F HN 0.353 nan 8.300 nan 0.000 0.552 113 S N 0.925 116.585 115.700 -0.066 0.000 3.127 113 S HA -0.364 4.106 4.470 0.000 0.000 0.281 113 S C 1.369 175.765 174.600 -0.340 0.000 1.293 113 S CA 1.245 59.386 58.200 -0.098 0.000 1.156 113 S CB -1.897 61.345 63.200 0.070 0.000 1.389 113 S HN 0.732 nan 8.310 nan 0.000 0.672 114 N N 1.884 120.071 118.700 -0.854 0.000 2.324 114 N HA 0.245 4.985 4.740 0.000 0.000 0.192 114 N C 1.164 176.357 175.510 -0.528 0.000 1.046 114 N CA 1.628 53.996 53.050 -1.136 0.000 0.898 114 N CB -0.503 36.829 38.487 -1.925 0.000 1.079 114 N HN 0.901 nan 8.380 nan 0.000 0.456 115 F N -1.632 118.072 119.950 -0.411 0.000 2.856 115 F HA 0.552 5.079 4.527 -0.000 0.000 0.338 115 F C 0.108 175.805 175.800 -0.173 0.000 1.100 115 F CA -0.787 57.063 58.000 -0.251 0.000 1.150 115 F CB -0.256 38.608 39.000 -0.227 0.000 1.101 115 F HN -0.133 nan 8.300 nan 0.000 0.548 116 K N 1.535 121.685 120.400 -0.415 0.000 2.259 116 K HA 0.229 4.549 4.320 0.000 0.000 0.252 116 K C -0.877 175.674 176.600 -0.081 0.000 0.936 116 K CA -0.745 55.429 56.287 -0.187 0.000 0.810 116 K CB 1.079 33.398 32.500 -0.302 0.000 1.143 116 K HN -0.142 nan 8.250 nan 0.000 0.427 117 D N 2.399 122.807 120.400 0.012 0.000 2.586 117 D HA -0.009 4.631 4.640 0.000 0.000 0.234 117 D C 0.492 176.870 176.300 0.130 0.000 1.132 117 D CA 0.679 54.709 54.000 0.049 0.000 0.860 117 D CB 0.908 41.757 40.800 0.081 0.000 1.159 117 D HN 0.702 nan 8.370 nan 0.000 0.490 118 G N 0.621 109.411 108.800 -0.016 0.000 2.504 118 G HA2 0.289 4.249 3.960 0.000 0.000 0.257 118 G HA3 0.289 4.249 3.960 0.000 0.000 0.257 118 G C 1.092 175.692 174.900 -0.499 0.000 1.451 118 G CA -0.017 44.951 45.100 -0.219 0.000 1.059 118 G HN 0.394 nan 8.290 nan 0.000 0.550 119 V N -3.354 116.056 119.914 -0.839 0.000 3.647 119 V HA 0.349 4.469 4.120 0.000 0.000 0.279 119 V C 0.629 176.640 176.094 -0.139 0.000 1.314 119 V CA 0.052 61.750 62.300 -1.004 0.000 1.125 119 V CB -0.574 30.418 31.823 -1.384 0.000 0.907 119 V HN 0.285 nan 8.190 nan 0.000 0.434 120 F N 3.773 123.596 119.950 -0.212 0.000 2.705 120 F HA 0.593 5.120 4.527 -0.000 0.000 0.355 120 F C 0.942 176.753 175.800 0.019 0.000 1.172 120 F CA -0.385 57.557 58.000 -0.097 0.000 1.332 120 F CB -1.371 37.515 39.000 -0.191 0.000 1.621 120 F HN 0.515 nan 8.300 nan 0.000 0.605 121 S N -2.456 113.427 115.700 0.304 0.000 2.596 121 S HA 0.399 4.869 4.470 0.000 0.000 0.270 121 S C 0.632 175.415 174.600 0.304 0.000 1.155 121 S CA -0.913 57.466 58.200 0.297 0.000 0.827 121 S CB 1.828 65.174 63.200 0.243 0.000 1.130 121 S HN 0.213 nan 8.310 nan 0.000 0.467 122 E N -0.245 120.103 120.200 0.247 0.000 2.153 122 E HA 0.049 4.399 4.350 0.000 0.000 0.194 122 E C -0.057 176.632 176.600 0.147 0.000 0.988 122 E CA 1.133 57.660 56.400 0.211 0.000 0.811 122 E CB 0.004 29.804 29.700 0.168 0.000 0.746 122 E HN 0.416 nan 8.360 nan 0.000 0.466 123 V N 0.800 120.789 119.914 0.125 0.000 2.841 123 V HA 0.369 4.489 4.120 0.000 0.000 0.310 123 V C -0.788 175.380 176.094 0.125 0.000 1.090 123 V CA -1.000 61.304 62.300 0.007 0.000 0.930 123 V CB 1.482 33.299 31.823 -0.011 0.000 1.014 123 V HN 0.136 nan 8.190 nan 0.000 0.425 124 F N 0.357 120.353 119.950 0.077 0.000 2.675 124 F HA 0.705 5.232 4.527 0.000 0.000 0.324 124 F C -0.622 175.293 175.800 0.192 0.000 1.106 124 F CA -0.948 57.125 58.000 0.121 0.000 0.970 124 F CB 1.577 40.601 39.000 0.039 0.000 1.385 124 F HN 0.606 nan 8.300 nan 0.000 0.489 125 H N 0.834 120.171 119.070 0.445 0.000 2.466 125 H HA 0.703 5.259 4.556 0.000 0.000 0.338 125 H C -1.775 173.806 175.328 0.421 0.000 1.091 125 H CA -0.630 55.597 56.048 0.297 0.000 1.207 125 H CB 2.011 31.895 29.762 0.203 0.000 1.466 125 H HN 0.616 nan 8.280 nan 0.000 0.493 126 V N 6.951 126.796 119.914 -0.115 0.000 2.409 126 V HA 0.107 4.227 4.120 0.000 0.000 0.291 126 V C 0.281 176.224 176.094 -0.252 0.000 1.020 126 V CA -1.145 61.158 62.300 0.004 0.000 0.848 126 V CB 1.326 33.233 31.823 0.141 0.000 0.990 126 V HN 0.807 nan 8.190 nan 0.000 0.430 127 N N 3.616 122.294 118.700 -0.038 0.000 2.525 127 N HA 0.114 4.854 4.740 0.000 0.000 0.271 127 N C 0.047 175.590 175.510 0.055 0.000 1.194 127 N CA -0.320 52.761 53.050 0.051 0.000 0.964 127 N CB 0.780 39.344 38.487 0.129 0.000 1.126 127 N HN 0.771 nan 8.380 nan 0.000 0.452 128 E N -0.672 119.570 120.200 0.071 0.000 2.210 128 E HA -0.260 4.090 4.350 0.000 0.000 0.201 128 E C 0.586 177.235 176.600 0.082 0.000 1.339 128 E CA 0.357 56.817 56.400 0.101 0.000 0.699 128 E CB -1.322 28.497 29.700 0.198 0.000 1.126 128 E HN 0.750 nan 8.360 nan 0.000 0.355 129 A N 0.902 123.740 122.820 0.030 0.000 1.908 129 A HA -0.252 4.068 4.320 0.000 0.000 0.218 129 A C 1.767 179.363 177.584 0.020 0.000 1.181 129 A CA 1.844 53.894 52.037 0.022 0.000 0.627 129 A CB -0.050 18.941 19.000 -0.014 0.000 0.818 129 A HN 0.367 nan 8.150 nan 0.000 0.445 130 D N -0.083 120.319 120.400 0.003 0.000 2.123 130 D HA -0.085 4.555 4.640 0.000 0.000 0.196 130 D C 2.169 178.443 176.300 -0.043 0.000 0.992 130 D CA 1.597 55.585 54.000 -0.019 0.000 0.833 130 D CB -0.308 40.475 40.800 -0.028 0.000 0.954 130 D HN 0.437 nan 8.370 nan 0.000 0.455 131 A N 0.359 123.151 122.820 -0.047 0.000 1.970 131 A HA -0.081 4.239 4.320 0.000 0.000 0.216 131 A C 1.844 179.410 177.584 -0.030 0.000 1.170 131 A CA 0.973 52.922 52.037 -0.146 0.000 0.645 131 A CB -0.050 18.795 19.000 -0.258 0.000 0.816 131 A HN 0.099 nan 8.150 nan 0.000 0.447 132 N N -0.807 117.954 118.700 0.103 0.000 2.254 132 N HA 0.227 4.967 4.740 0.000 0.000 0.190 132 N C -0.439 175.145 175.510 0.124 0.000 1.107 132 N CA 0.279 53.435 53.050 0.176 0.000 0.869 132 N CB 0.496 39.112 38.487 0.216 0.000 0.983 132 N HN 0.347 nan 8.380 nan 0.000 0.487 133 L N 0.891 122.161 121.223 0.077 0.000 2.325 133 L HA 0.600 4.940 4.340 0.000 0.000 0.281 133 L C -0.319 176.574 176.870 0.038 0.000 1.004 133 L CA -0.827 54.056 54.840 0.072 0.000 0.823 133 L CB 1.906 44.004 42.059 0.065 0.000 1.236 133 L HN -0.139 nan 8.230 nan 0.000 0.415 134 A N 4.598 127.441 122.820 0.039 0.000 2.306 134 A HA 0.667 4.987 4.320 0.000 0.000 0.314 134 A C -0.252 177.344 177.584 0.021 0.000 1.164 134 A CA -0.564 51.484 52.037 0.019 0.000 0.822 134 A CB 0.647 19.655 19.000 0.014 0.000 1.130 134 A HN 0.687 nan 8.150 nan 0.000 0.496 135 L N 1.818 123.048 121.223 0.012 0.000 2.453 135 L HA 0.069 4.409 4.340 0.000 0.000 0.272 135 L C 0.212 177.091 176.870 0.016 0.000 1.182 135 L CA -0.443 54.405 54.840 0.013 0.000 0.858 135 L CB 0.429 42.492 42.059 0.007 0.000 1.120 135 L HN 0.694 nan 8.230 nan 0.000 0.474 136 L N 6.780 128.015 121.223 0.021 0.000 2.433 136 L HA 0.260 4.600 4.340 0.000 0.000 0.275 136 L C -2.056 174.824 176.870 0.017 0.000 1.128 136 L CA -0.949 53.904 54.840 0.021 0.000 0.875 136 L CB 0.083 42.159 42.059 0.028 0.000 1.171 136 L HN 0.313 nan 8.230 nan 0.000 0.463 137 P HA 0.145 nan 4.420 nan 0.000 0.268 137 P C 0.133 177.443 177.300 0.016 0.000 1.204 137 P CA -0.039 63.069 63.100 0.013 0.000 0.768 137 P CB 0.535 32.241 31.700 0.011 0.000 0.842 138 R N 1.792 122.301 120.500 0.016 0.000 2.193 138 R HA -0.117 4.223 4.340 0.000 0.000 0.229 138 R C 0.988 177.299 176.300 0.019 0.000 1.110 138 R CA 1.428 57.538 56.100 0.018 0.000 0.988 138 R CB -0.274 30.036 30.300 0.015 0.000 0.871 138 R HN 0.622 nan 8.270 nan 0.000 0.458 139 D N -0.321 120.090 120.400 0.018 0.000 2.319 139 D HA -0.001 4.639 4.640 0.000 0.000 0.230 139 D C 0.169 176.482 176.300 0.021 0.000 1.094 139 D CA 0.255 54.266 54.000 0.019 0.000 0.856 139 D CB 0.037 40.848 40.800 0.018 0.000 0.915 139 D HN 0.135 nan 8.370 nan 0.000 0.517 140 I N 0.437 121.020 120.570 0.021 0.000 2.436 140 I HA 0.228 4.398 4.170 0.000 0.000 0.289 140 I C 0.107 176.240 176.117 0.026 0.000 1.010 140 I CA -1.132 60.181 61.300 0.022 0.000 1.098 140 I CB 1.869 39.879 38.000 0.017 0.000 1.266 140 I HN -0.359 nan 8.210 nan 0.000 0.434 141 K N 6.638 127.055 120.400 0.028 0.000 2.382 141 K HA 0.140 4.460 4.320 0.000 0.000 0.275 141 K C -1.716 174.902 176.600 0.031 0.000 1.009 141 K CA -1.175 55.131 56.287 0.031 0.000 0.970 141 K CB 0.469 32.988 32.500 0.032 0.000 0.934 141 K HN 0.258 nan 8.250 nan 0.000 0.479 142 P HA -0.210 nan 4.420 nan 0.000 0.216 142 P C 0.482 177.800 177.300 0.030 0.000 1.150 142 P CA 1.375 64.494 63.100 0.032 0.000 0.843 142 P CB 0.234 31.951 31.700 0.030 0.000 0.787 143 E N -0.871 119.347 120.200 0.030 0.000 2.150 143 E HA -0.163 4.187 4.350 0.000 0.000 0.193 143 E C 1.429 178.049 176.600 0.034 0.000 0.985 143 E CA 0.970 57.390 56.400 0.034 0.000 0.814 143 E CB -0.357 29.365 29.700 0.036 0.000 0.752 143 E HN 0.287 nan 8.360 nan 0.000 0.466 144 D N 0.189 120.608 120.400 0.031 0.000 2.149 144 D HA -0.068 4.572 4.640 0.000 0.000 0.201 144 D C 1.749 178.058 176.300 0.014 0.000 0.972 144 D CA 1.055 55.072 54.000 0.028 0.000 0.835 144 D CB -0.137 40.681 40.800 0.029 0.000 0.966 144 D HN 0.146 nan 8.370 nan 0.000 0.476 145 A N 0.521 123.349 122.820 0.014 0.000 2.014 145 A HA -0.057 4.263 4.320 0.000 0.000 0.218 145 A C 2.250 179.837 177.584 0.005 0.000 1.163 145 A CA 0.601 52.641 52.037 0.006 0.000 0.652 145 A CB -0.601 18.407 19.000 0.014 0.000 0.808 145 A HN 0.167 nan 8.150 nan 0.000 0.449 146 V N 0.099 120.024 119.914 0.017 0.000 2.720 146 V HA -0.208 3.912 4.120 0.000 0.000 0.256 146 V C 2.149 178.247 176.094 0.006 0.000 1.082 146 V CA 1.905 64.216 62.300 0.018 0.000 1.101 146 V CB -0.584 31.258 31.823 0.031 0.000 0.693 146 V HN 0.532 nan 8.190 nan 0.000 0.479 147 M N -0.976 118.623 119.600 -0.002 0.000 2.374 147 M HA -0.043 4.437 4.480 0.000 0.000 0.264 147 M C 2.009 178.274 176.300 -0.060 0.000 1.067 147 M CA 1.504 56.792 55.300 -0.019 0.000 1.103 147 M CB -0.999 31.593 32.600 -0.013 0.000 1.402 147 M HN 0.333 nan 8.290 nan 0.000 0.444 148 L N -0.645 120.539 121.223 -0.065 0.000 2.141 148 L HA -0.148 4.192 4.340 0.000 0.000 0.209 148 L C 2.450 179.277 176.870 -0.072 0.000 1.094 148 L CA 0.697 55.478 54.840 -0.098 0.000 0.763 148 L CB -0.690 41.322 42.059 -0.079 0.000 0.908 148 L HN 0.241 nan 8.230 nan 0.000 0.437 149 S N -0.706 114.975 115.700 -0.030 0.000 2.383 149 S HA -0.209 4.261 4.470 0.000 0.000 0.229 149 S C 1.450 176.041 174.600 -0.015 0.000 1.030 149 S CA 1.875 60.073 58.200 -0.004 0.000 1.002 149 S CB -0.053 63.158 63.200 0.018 0.000 0.829 149 S HN 0.539 nan 8.310 nan 0.000 0.467 150 D N -1.518 118.866 120.400 -0.027 0.000 2.119 150 D HA 0.164 4.804 4.640 0.000 0.000 0.311 150 D C 1.612 177.883 176.300 -0.049 0.000 1.155 150 D CA 0.130 54.107 54.000 -0.038 0.000 1.036 150 D CB -0.438 40.380 40.800 0.030 0.000 1.855 150 D HN 0.003 nan 8.370 nan 0.000 0.523 151 M N 0.865 120.440 119.600 -0.042 0.000 2.077 151 M HA -0.011 4.469 4.480 0.000 0.000 0.261 151 M C 2.242 178.494 176.300 -0.081 0.000 1.070 151 M CA 1.012 56.289 55.300 -0.038 0.000 1.125 151 M CB -0.877 31.710 32.600 -0.022 0.000 1.339 151 M HN -0.023 nan 8.290 nan 0.000 0.409 152 V N -0.284 119.529 119.914 -0.169 0.000 2.261 152 V HA -0.256 3.864 4.120 0.000 0.000 0.246 152 V C 2.569 178.456 176.094 -0.346 0.000 1.047 152 V CA 2.345 64.423 62.300 -0.370 0.000 1.015 152 V CB -1.205 30.310 31.823 -0.513 0.000 0.642 152 V HN 0.537 nan 8.190 nan 0.000 0.446 153 T N -0.894 113.529 114.554 -0.218 0.000 2.746 153 T HA -0.201 4.149 4.350 0.000 0.000 0.267 153 T C 1.891 176.598 174.700 0.012 0.000 1.039 153 T CA 2.445 64.478 62.100 -0.112 0.000 1.142 153 T CB -0.318 68.492 68.868 -0.096 0.000 0.866 153 T HN 0.597 nan 8.240 nan 0.000 0.444 154 T N 0.398 114.950 114.554 -0.003 0.000 2.737 154 T HA 0.070 4.420 4.350 0.000 0.000 0.265 154 T C 2.049 176.825 174.700 0.126 0.000 1.038 154 T CA 1.276 63.408 62.100 0.053 0.000 1.144 154 T CB -0.962 67.901 68.868 -0.008 0.000 0.866 154 T HN 0.523 nan 8.240 nan 0.000 0.434 155 G N 0.649 109.519 108.800 0.116 0.000 2.418 155 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 155 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 155 G C 1.249 176.311 174.900 0.270 0.000 1.158 155 G CA 0.314 45.512 45.100 0.163 0.000 0.771 155 G HN 0.365 nan 8.290 nan 0.000 0.545 156 F N 0.521 120.472 119.950 0.002 0.000 2.171 156 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 156 F C 2.376 178.213 175.800 0.062 0.000 1.090 156 F CA 0.908 58.915 58.000 0.011 0.000 1.293 156 F CB -0.943 38.050 39.000 -0.012 0.000 1.013 156 F HN 0.251 nan 8.300 nan 0.000 0.486 157 H N -0.288 118.882 119.070 0.166 0.000 2.421 157 H HA -0.023 4.533 4.556 0.000 0.000 0.298 157 H C 2.427 177.794 175.328 0.064 0.000 1.087 157 H CA 1.395 57.495 56.048 0.088 0.000 1.330 157 H CB -0.671 29.126 29.762 0.058 0.000 1.388 157 H HN 0.207 nan 8.280 nan 0.000 0.526 158 G N -0.184 108.636 108.800 0.034 0.000 2.421 158 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 158 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 158 G C 1.936 176.804 174.900 -0.053 0.000 1.171 158 G CA 1.020 46.103 45.100 -0.029 0.000 0.775 158 G HN 0.583 nan 8.290 nan 0.000 0.543 159 A N 0.778 123.579 122.820 -0.031 0.000 1.933 159 A HA -0.008 4.312 4.320 0.000 0.000 0.218 159 A C 2.166 179.707 177.584 -0.072 0.000 1.175 159 A CA 1.946 53.949 52.037 -0.057 0.000 0.628 159 A CB -0.372 18.566 19.000 -0.103 0.000 0.814 159 A HN 0.468 nan 8.150 nan 0.000 0.444 160 E N -0.177 119.979 120.200 -0.073 0.000 2.077 160 E HA -0.131 4.219 4.350 0.000 0.000 0.193 160 E C 1.916 178.416 176.600 -0.166 0.000 0.989 160 E CA 1.153 57.507 56.400 -0.078 0.000 0.800 160 E CB -0.281 29.425 29.700 0.011 0.000 0.746 160 E HN 0.619 nan 8.360 nan 0.000 0.452 161 L N 0.419 121.475 121.223 -0.277 0.000 2.141 161 L HA -0.116 4.224 4.340 0.000 0.000 0.209 161 L C 2.350 179.086 176.870 -0.223 0.000 1.094 161 L CA 0.753 55.398 54.840 -0.325 0.000 0.763 161 L CB -0.311 41.570 42.059 -0.296 0.000 0.908 161 L HN 0.128 nan 8.230 nan 0.000 0.437 162 A N -0.550 122.222 122.820 -0.080 0.000 2.239 162 A HA -0.136 4.184 4.320 0.000 0.000 0.209 162 A C 1.048 178.638 177.584 0.010 0.000 1.171 162 A CA 0.670 52.718 52.037 0.018 0.000 0.768 162 A CB -0.557 18.457 19.000 0.023 0.000 0.790 162 A HN 0.610 nan 8.150 nan 0.000 0.478 163 N N -1.211 117.460 118.700 -0.048 0.000 2.740 163 N HA -0.156 4.584 4.740 0.000 0.000 0.248 163 N C -0.570 174.941 175.510 0.001 0.000 1.062 163 N CA 0.615 53.648 53.050 -0.027 0.000 0.704 163 N CB -2.080 36.407 38.487 -0.001 0.000 0.968 163 N HN 0.537 nan 8.380 nan 0.000 0.547 164 I N 0.334 120.898 120.570 -0.009 0.000 2.618 164 I HA 0.012 4.182 4.170 0.000 0.000 0.284 164 I C 0.910 177.025 176.117 -0.004 0.000 1.146 164 I CA 0.233 61.532 61.300 -0.003 0.000 1.425 164 I CB 0.494 38.484 38.000 -0.016 0.000 1.383 164 I HN 0.012 nan 8.210 nan 0.000 0.562 165 K N 6.143 126.545 120.400 0.004 0.000 2.238 165 K HA 0.544 4.864 4.320 0.000 0.000 0.239 165 K C -0.644 175.956 176.600 0.000 0.000 0.987 165 K CA -1.097 55.191 56.287 0.003 0.000 0.857 165 K CB 1.443 33.949 32.500 0.010 0.000 1.154 165 K HN 0.419 nan 8.250 nan 0.000 0.439 166 L N 1.253 122.475 121.223 -0.002 0.000 2.584 166 L HA 0.001 4.341 4.340 0.000 0.000 0.272 166 L C 1.375 178.244 176.870 -0.002 0.000 1.195 166 L CA 1.246 56.083 54.840 -0.006 0.000 0.920 166 L CB -0.366 41.690 42.059 -0.005 0.000 1.173 166 L HN 1.035 nan 8.230 nan 0.000 0.489 167 G N 1.658 110.455 108.800 -0.005 0.000 2.179 167 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 167 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 167 G C 0.191 175.097 174.900 0.009 0.000 0.977 167 G CA -0.110 44.990 45.100 -0.001 0.000 0.641 167 G HN 0.618 nan 8.290 nan 0.000 0.533 168 D N 1.084 121.492 120.400 0.014 0.000 2.423 168 D HA 0.411 5.051 4.640 0.000 0.000 0.238 168 D C 0.729 177.052 176.300 0.040 0.000 1.142 168 D CA 0.824 54.842 54.000 0.029 0.000 0.884 168 D CB 0.718 41.536 40.800 0.031 0.000 1.199 168 D HN 0.101 nan 8.370 nan 0.000 0.438 169 T N 1.438 116.031 114.554 0.066 0.000 2.771 169 T HA 0.416 4.766 4.350 0.000 0.000 0.291 169 T C -0.015 174.763 174.700 0.131 0.000 0.954 169 T CA -0.549 61.617 62.100 0.110 0.000 1.045 169 T CB 0.876 69.838 68.868 0.157 0.000 0.917 169 T HN -0.026 nan 8.240 nan 0.000 0.484 170 V N 2.540 122.545 119.914 0.150 0.000 2.680 170 V HA 0.507 4.627 4.120 0.000 0.000 0.309 170 V C -0.169 176.055 176.094 0.218 0.000 1.052 170 V CA -0.974 61.407 62.300 0.135 0.000 0.908 170 V CB 2.011 33.879 31.823 0.075 0.000 1.001 170 V HN 1.037 nan 8.190 nan 0.000 0.431 171 C N 5.048 124.440 119.300 0.155 0.000 2.322 171 C HA 0.778 5.238 4.460 0.000 0.000 0.324 171 C C -0.262 174.781 174.990 0.088 0.000 1.284 171 C CA -0.251 58.858 59.018 0.151 0.000 1.606 171 C CB 0.440 28.211 27.740 0.052 0.000 2.251 171 C HN 0.707 nan 8.230 nan 0.000 0.502 172 V N 8.249 128.221 119.914 0.096 0.000 2.347 172 V HA 0.399 4.519 4.120 0.000 0.000 0.280 172 V C 0.116 176.244 176.094 0.057 0.000 1.021 172 V CA -0.164 62.173 62.300 0.062 0.000 0.847 172 V CB 1.173 33.036 31.823 0.067 0.000 0.990 172 V HN 0.733 nan 8.190 nan 0.000 0.444 173 I N 4.640 125.223 120.570 0.022 0.000 2.304 173 I HA 0.678 4.848 4.170 0.000 0.000 0.291 173 I C 0.785 176.910 176.117 0.013 0.000 1.018 173 I CA -0.110 61.197 61.300 0.010 0.000 1.260 173 I CB 1.143 39.124 38.000 -0.031 0.000 1.390 173 I HN 0.859 nan 8.210 nan 0.000 0.475 174 G N 6.983 115.804 108.800 0.035 0.000 3.421 174 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 174 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 174 G C -0.665 174.272 174.900 0.063 0.000 1.056 174 G CA -0.934 44.193 45.100 0.044 0.000 0.891 174 G HN 0.467 nan 8.290 nan 0.000 0.514 175 I N 2.895 123.511 120.570 0.076 0.000 3.283 175 I HA 0.285 4.455 4.170 0.000 0.000 0.342 175 I C 1.568 177.743 176.117 0.096 0.000 1.510 175 I CA 0.132 61.486 61.300 0.092 0.000 1.006 175 I CB -0.118 37.943 38.000 0.102 0.000 1.596 175 I HN 0.689 nan 8.210 nan 0.000 0.509 176 G N 2.773 111.624 108.800 0.084 0.000 2.570 176 G HA2 0.240 4.200 3.960 0.000 0.000 0.276 176 G HA3 0.240 4.200 3.960 0.000 0.000 0.276 176 G C -1.155 173.799 174.900 0.091 0.000 1.346 176 G CA -0.351 44.800 45.100 0.084 0.000 1.034 176 G HN 0.164 nan 8.290 nan 0.000 0.512 177 P HA -0.095 nan 4.420 nan 0.000 0.216 177 P C 2.051 179.389 177.300 0.063 0.000 1.150 177 P CA 0.843 63.993 63.100 0.083 0.000 0.837 177 P CB -0.050 31.692 31.700 0.071 0.000 0.786 178 V N 0.704 120.653 119.914 0.058 0.000 2.295 178 V HA -0.170 3.950 4.120 0.000 0.000 0.246 178 V C 2.876 179.009 176.094 0.064 0.000 1.049 178 V CA 2.506 64.839 62.300 0.055 0.000 1.024 178 V CB -1.966 29.892 31.823 0.057 0.000 0.648 178 V HN 0.167 nan 8.190 nan 0.000 0.447 179 G N -0.185 108.657 108.800 0.070 0.000 2.440 179 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 179 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 179 G C 1.598 176.547 174.900 0.082 0.000 1.154 179 G CA 1.089 46.233 45.100 0.073 0.000 0.767 179 G HN 0.469 nan 8.290 nan 0.000 0.552 180 L N -0.078 121.203 121.223 0.098 0.000 2.083 180 L HA -0.070 4.270 4.340 0.000 0.000 0.209 180 L C 3.024 179.882 176.870 -0.020 0.000 1.083 180 L CA 0.761 55.675 54.840 0.124 0.000 0.752 180 L CB -0.301 41.892 42.059 0.222 0.000 0.899 180 L HN 0.158 nan 8.230 nan 0.000 0.433 181 M N -1.076 118.511 119.600 -0.023 0.000 2.319 181 M HA -0.109 4.371 4.480 0.000 0.000 0.265 181 M C 2.426 178.812 176.300 0.143 0.000 1.068 181 M CA 1.242 56.557 55.300 0.025 0.000 1.118 181 M CB -0.954 31.666 32.600 0.034 0.000 1.395 181 M HN 0.136 nan 8.290 nan 0.000 0.435 182 S N 0.286 116.039 115.700 0.087 0.000 2.402 182 S HA -0.055 4.415 4.470 0.000 0.000 0.229 182 S C 2.129 176.735 174.600 0.010 0.000 1.021 182 S CA 0.810 59.041 58.200 0.053 0.000 0.974 182 S CB -0.145 63.085 63.200 0.050 0.000 0.800 182 S HN 0.255 nan 8.310 nan 0.000 0.484 183 V N 1.970 121.906 119.914 0.036 0.000 2.295 183 V HA -0.184 3.936 4.120 0.000 0.000 0.246 183 V C 2.645 178.756 176.094 0.029 0.000 1.049 183 V CA 1.741 64.071 62.300 0.050 0.000 1.024 183 V CB -1.144 30.747 31.823 0.112 0.000 0.648 183 V HN 0.532 nan 8.190 nan 0.000 0.447 184 A N 0.435 123.257 122.820 0.004 0.000 1.902 184 A HA -0.085 4.235 4.320 0.000 0.000 0.217 184 A C 2.409 179.923 177.584 -0.117 0.000 1.181 184 A CA 1.964 54.026 52.037 0.043 0.000 0.623 184 A CB -1.217 17.744 19.000 -0.065 0.000 0.818 184 A HN 0.527 nan 8.150 nan 0.000 0.443 185 G N -0.536 107.972 108.800 -0.486 0.000 2.418 185 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 185 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 185 G C 1.765 176.416 174.900 -0.416 0.000 1.158 185 G CA 1.438 45.910 45.100 -1.047 0.000 0.771 185 G HN 0.794 nan 8.290 nan 0.000 0.545 186 A N 0.980 123.681 122.820 -0.198 0.000 1.908 186 A HA -0.165 4.155 4.320 0.000 0.000 0.218 186 A C 2.174 179.711 177.584 -0.077 0.000 1.181 186 A CA 1.923 53.901 52.037 -0.098 0.000 0.627 186 A CB -0.741 18.236 19.000 -0.039 0.000 0.818 186 A HN 0.486 nan 8.150 nan 0.000 0.445 187 N N -1.350 117.313 118.700 -0.062 0.000 2.120 187 N HA -0.191 4.549 4.740 0.000 0.000 0.188 187 N C 1.432 176.858 175.510 -0.139 0.000 1.024 187 N CA 1.176 54.181 53.050 -0.076 0.000 0.852 187 N CB -0.250 38.209 38.487 -0.046 0.000 1.003 187 N HN 0.683 nan 8.380 nan 0.000 0.424 188 H N -0.039 118.931 119.070 -0.167 0.000 2.555 188 H HA 0.060 4.616 4.556 -0.000 0.000 0.269 188 H C 1.227 176.473 175.328 -0.138 0.000 0.988 188 H CA 0.419 56.375 56.048 -0.153 0.000 1.178 188 H CB 0.508 30.135 29.762 -0.224 0.000 1.373 188 H HN 0.294 nan 8.280 nan 0.000 0.588 189 L N -0.803 120.388 121.223 -0.053 0.000 2.640 189 L HA 0.216 4.556 4.340 0.000 0.000 0.230 189 L C 1.246 178.095 176.870 -0.035 0.000 1.123 189 L CA 0.412 55.225 54.840 -0.044 0.000 0.900 189 L CB 0.735 42.756 42.059 -0.062 0.000 1.146 189 L HN 0.296 nan 8.230 nan 0.000 0.484 190 G N 0.344 109.117 108.800 -0.045 0.000 2.138 190 G HA2 -0.192 3.768 3.960 0.000 0.000 0.193 190 G HA3 -0.192 3.768 3.960 0.000 0.000 0.193 190 G C 0.350 175.231 174.900 -0.032 0.000 0.998 190 G CA -0.141 44.936 45.100 -0.039 0.000 0.668 190 G HN 0.412 nan 8.290 nan 0.000 0.516 191 A N -0.036 122.765 122.820 -0.032 0.000 2.483 191 A HA 0.709 5.029 4.320 0.000 0.000 0.238 191 A C 1.528 179.096 177.584 -0.026 0.000 1.070 191 A CA 1.401 53.426 52.037 -0.019 0.000 0.770 191 A CB 0.434 19.427 19.000 -0.012 0.000 1.008 191 A HN 1.522 nan 8.150 nan 0.000 0.497 192 G N 0.813 109.602 108.800 -0.019 0.000 2.542 192 G HA2 0.200 4.160 3.960 0.000 0.000 0.211 192 G HA3 0.200 4.160 3.960 0.000 0.000 0.211 192 G C 0.707 175.580 174.900 -0.045 0.000 1.702 192 G CA -0.066 45.017 45.100 -0.029 0.000 0.935 192 G HN 0.872 nan 8.290 nan 0.000 0.509 193 R N 0.088 120.558 120.500 -0.050 0.000 2.537 193 R HA 0.408 4.748 4.340 0.000 0.000 0.280 193 R C -0.925 175.312 176.300 -0.104 0.000 1.058 193 R CA 0.165 56.192 56.100 -0.121 0.000 1.057 193 R CB 0.046 30.267 30.300 -0.132 0.000 0.973 193 R HN 0.253 nan 8.270 nan 0.000 0.438 194 I N 5.422 125.885 120.570 -0.177 0.000 2.500 194 I HA 0.209 4.379 4.170 0.000 0.000 0.286 194 I C -1.009 175.026 176.117 -0.137 0.000 1.063 194 I CA -0.647 60.612 61.300 -0.069 0.000 1.062 194 I CB 1.463 39.457 38.000 -0.010 0.000 1.223 194 I HN 0.491 nan 8.210 nan 0.000 0.435 195 F N 4.800 124.762 119.950 0.021 0.000 2.420 195 F HA 0.597 5.124 4.527 0.000 0.000 0.352 195 F C 0.764 176.582 175.800 0.030 0.000 1.108 195 F CA -0.362 57.652 58.000 0.024 0.000 1.162 195 F CB 1.276 40.289 39.000 0.022 0.000 1.118 195 F HN 0.425 nan 8.300 nan 0.000 0.510 196 A N 3.601 126.533 122.820 0.187 0.000 2.304 196 A HA 0.718 5.038 4.320 0.000 0.000 0.314 196 A C -1.088 176.578 177.584 0.137 0.000 1.187 196 A CA -0.665 51.454 52.037 0.137 0.000 0.810 196 A CB 0.794 19.856 19.000 0.103 0.000 1.183 196 A HN 0.529 nan 8.150 nan 0.000 0.487 197 V N 2.778 122.763 119.914 0.118 0.000 2.350 197 V HA 0.771 4.891 4.120 0.000 0.000 0.276 197 V C 0.741 176.897 176.094 0.103 0.000 1.028 197 V CA 0.644 63.010 62.300 0.109 0.000 0.860 197 V CB 0.699 32.573 31.823 0.085 0.000 0.990 197 V HN 1.329 nan 8.190 nan 0.000 0.453 198 G N 3.035 111.908 108.800 0.122 0.000 2.554 198 G HA2 0.517 4.477 3.960 0.000 0.000 0.306 198 G HA3 0.517 4.477 3.960 0.000 0.000 0.306 198 G C 0.064 175.064 174.900 0.168 0.000 1.320 198 G CA 0.295 45.473 45.100 0.129 0.000 0.800 198 G HN 0.581 nan 8.290 nan 0.000 0.481 199 S N -1.220 114.584 115.700 0.173 0.000 2.670 199 S HA 0.258 4.728 4.470 0.000 0.000 0.241 199 S C 0.824 175.486 174.600 0.104 0.000 1.077 199 S CA -0.385 57.921 58.200 0.176 0.000 0.899 199 S CB 0.217 63.620 63.200 0.338 0.000 0.835 199 S HN 0.557 nan 8.310 nan 0.000 0.481 200 R N 2.101 122.664 120.500 0.105 0.000 2.585 200 R HA 0.200 4.540 4.340 0.000 0.000 0.275 200 R C 0.687 177.022 176.300 0.057 0.000 1.018 200 R CA 0.007 56.161 56.100 0.089 0.000 1.072 200 R CB 0.369 30.733 30.300 0.107 0.000 0.953 200 R HN 0.156 nan 8.270 nan 0.000 0.419 201 K N 1.940 122.352 120.400 0.020 0.000 2.137 201 K HA -0.074 4.246 4.320 0.000 0.000 0.202 201 K C 1.697 178.210 176.600 -0.145 0.000 1.052 201 K CA 1.496 57.733 56.287 -0.083 0.000 0.961 201 K CB -0.012 32.394 32.500 -0.156 0.000 0.741 201 K HN 0.589 nan 8.250 nan 0.000 0.452 202 H N -0.306 118.782 119.070 0.030 0.000 2.428 202 H HA -0.009 4.547 4.556 -0.000 0.000 0.296 202 H C 2.258 177.608 175.328 0.037 0.000 1.062 202 H CA 1.161 57.224 56.048 0.026 0.000 1.350 202 H CB -0.110 29.666 29.762 0.023 0.000 1.403 202 H HN 0.108 nan 8.280 nan 0.000 0.533 203 C N -0.077 119.317 119.300 0.155 0.000 2.432 203 C HA -0.144 4.316 4.460 0.000 0.000 0.277 203 C C 1.885 176.932 174.990 0.095 0.000 1.249 203 C CA 0.754 59.848 59.018 0.126 0.000 1.725 203 C CB -0.623 27.188 27.740 0.120 0.000 2.028 203 C HN 0.630 nan 8.230 nan 0.000 0.477 204 C N 1.458 120.796 119.300 0.063 0.000 2.463 204 C HA 0.113 4.573 4.460 0.000 0.000 0.430 204 C C 1.054 176.045 174.990 0.001 0.000 1.288 204 C CA 0.339 59.379 59.018 0.036 0.000 1.619 204 C CB -2.350 25.404 27.740 0.023 0.000 1.864 204 C HN 0.618 nan 8.230 nan 0.000 0.595 205 D N -0.557 119.849 120.400 0.010 0.000 2.097 205 D HA 0.124 4.764 4.640 0.000 0.000 0.325 205 D C 1.705 177.998 176.300 -0.012 0.000 1.087 205 D CA 0.013 54.007 54.000 -0.010 0.000 0.917 205 D CB -0.140 40.644 40.800 -0.025 0.000 1.784 205 D HN 0.330 nan 8.370 nan 0.000 0.532 206 I N 2.040 122.614 120.570 0.007 0.000 2.361 206 I HA -0.188 3.982 4.170 0.000 0.000 0.251 206 I C 2.493 178.592 176.117 -0.029 0.000 1.133 206 I CA 1.124 62.388 61.300 -0.060 0.000 1.413 206 I CB -0.009 37.993 38.000 0.003 0.000 1.073 206 I HN -0.066 nan 8.210 nan 0.000 0.424 207 A N 0.923 123.795 122.820 0.086 0.000 1.933 207 A HA -0.160 4.160 4.320 0.000 0.000 0.218 207 A C 2.268 179.909 177.584 0.095 0.000 1.175 207 A CA 1.361 53.489 52.037 0.151 0.000 0.628 207 A CB -0.789 18.287 19.000 0.126 0.000 0.814 207 A HN 0.395 nan 8.150 nan 0.000 0.444 208 L N -0.721 120.520 121.223 0.031 0.000 2.083 208 L HA -0.202 4.138 4.340 0.000 0.000 0.209 208 L C 2.454 179.319 176.870 -0.008 0.000 1.083 208 L CA 1.592 56.435 54.840 0.006 0.000 0.752 208 L CB -0.654 41.396 42.059 -0.015 0.000 0.899 208 L HN 0.463 nan 8.230 nan 0.000 0.433 209 E N -0.766 119.396 120.200 -0.063 0.000 2.204 209 E HA -0.184 4.166 4.350 0.000 0.000 0.194 209 E C 1.484 178.039 176.600 -0.074 0.000 0.989 209 E CA 0.909 57.237 56.400 -0.120 0.000 0.824 209 E CB 0.031 29.590 29.700 -0.236 0.000 0.756 209 E HN 0.461 nan 8.360 nan 0.000 0.477 210 Y N -0.532 119.799 120.300 0.053 0.000 2.490 210 Y HA 0.202 4.752 4.550 -0.000 0.000 0.281 210 Y C 1.593 177.520 175.900 0.045 0.000 1.174 210 Y CA 0.491 58.636 58.100 0.075 0.000 1.295 210 Y CB 0.876 39.397 38.460 0.100 0.000 1.062 210 Y HN 0.113 nan 8.280 nan 0.000 0.522 211 G N -1.074 107.810 108.800 0.140 0.000 2.205 211 G HA2 -0.090 3.870 3.960 0.000 0.000 0.180 211 G HA3 -0.090 3.870 3.960 0.000 0.000 0.180 211 G C 0.420 175.338 174.900 0.030 0.000 1.004 211 G CA -0.335 44.800 45.100 0.060 0.000 0.670 211 G HN 0.525 nan 8.290 nan 0.000 0.496 212 A N 0.478 123.327 122.820 0.049 0.000 2.483 212 A HA 0.635 4.955 4.320 0.000 0.000 0.238 212 A C 1.547 179.107 177.584 -0.040 0.000 1.070 212 A CA 1.721 53.763 52.037 0.008 0.000 0.770 212 A CB 0.350 19.371 19.000 0.036 0.000 1.008 212 A HN 1.441 nan 8.150 nan 0.000 0.497 213 T N -1.585 112.906 114.554 -0.104 0.000 2.969 213 T HA 0.296 4.646 4.350 0.000 0.000 0.250 213 T C -0.190 174.408 174.700 -0.170 0.000 1.021 213 T CA 0.737 62.754 62.100 -0.139 0.000 1.003 213 T CB -0.086 68.673 68.868 -0.181 0.000 1.040 213 T HN 0.577 nan 8.240 nan 0.000 0.492 214 D N 0.682 120.956 120.400 -0.211 0.000 2.964 214 D HA 0.523 5.163 4.640 0.000 0.000 0.234 214 D C -1.219 175.067 176.300 -0.023 0.000 1.223 214 D CA -0.548 53.338 54.000 -0.190 0.000 0.889 214 D CB 1.816 42.300 40.800 -0.526 0.000 1.609 214 D HN 0.092 nan 8.370 nan 0.000 0.523 215 I N 2.777 123.368 120.570 0.034 0.000 2.377 215 I HA 0.410 4.580 4.170 0.000 0.000 0.293 215 I C -0.531 175.652 176.117 0.110 0.000 0.987 215 I CA -0.636 60.709 61.300 0.074 0.000 1.185 215 I CB 1.380 39.404 38.000 0.040 0.000 1.341 215 I HN 0.376 nan 8.210 nan 0.000 0.455 216 I N 5.857 126.507 120.570 0.133 0.000 2.411 216 I HA 0.279 4.449 4.170 0.000 0.000 0.284 216 I C -0.119 176.060 176.117 0.104 0.000 1.012 216 I CA -0.420 60.956 61.300 0.126 0.000 1.119 216 I CB 1.475 39.562 38.000 0.146 0.000 1.261 216 I HN 0.511 nan 8.210 nan 0.000 0.448 217 N N 5.804 124.544 118.700 0.067 0.000 2.424 217 N HA 0.101 4.841 4.740 0.000 0.000 0.271 217 N C 0.751 176.264 175.510 0.005 0.000 0.985 217 N CA -0.371 52.705 53.050 0.043 0.000 0.921 217 N CB 1.365 39.828 38.487 -0.040 0.000 1.149 217 N HN 0.508 nan 8.380 nan 0.000 0.492 218 Y N 3.259 123.572 120.300 0.022 0.000 2.384 218 Y HA -0.015 4.535 4.550 -0.000 0.000 0.289 218 Y C 1.374 177.281 175.900 0.013 0.000 1.152 218 Y CA 1.094 59.203 58.100 0.015 0.000 1.258 218 Y CB -0.067 38.402 38.460 0.015 0.000 0.979 218 Y HN 0.402 nan 8.280 nan 0.000 0.549 219 K N 0.725 120.583 120.400 -0.903 0.000 2.280 219 K HA -0.113 4.207 4.320 0.000 0.000 0.202 219 K C 0.667 177.118 176.600 -0.249 0.000 1.047 219 K CA 1.448 57.349 56.287 -0.643 0.000 0.942 219 K CB -0.336 31.800 32.500 -0.606 0.000 0.739 219 K HN 0.549 nan 8.250 nan 0.000 0.457 220 N N 0.120 118.720 118.700 -0.167 0.000 2.383 220 N HA 0.062 4.802 4.740 0.000 0.000 0.192 220 N C 0.033 175.524 175.510 -0.032 0.000 1.141 220 N CA 0.213 53.219 53.050 -0.074 0.000 0.851 220 N CB 1.016 39.475 38.487 -0.047 0.000 0.976 220 N HN 0.225 nan 8.380 nan 0.000 0.465 221 G N 0.429 109.218 108.800 -0.018 0.000 2.479 221 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 221 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 221 G C -1.495 173.440 174.900 0.058 0.000 1.295 221 G CA -0.998 44.116 45.100 0.024 0.000 0.922 221 G HN 0.160 nan 8.290 nan 0.000 0.582 222 D N 0.189 120.620 120.400 0.052 0.000 2.662 222 D HA 0.007 4.647 4.640 0.000 0.000 0.233 222 D C 2.091 178.415 176.300 0.040 0.000 1.129 222 D CA 0.710 54.739 54.000 0.049 0.000 0.851 222 D CB 0.313 41.129 40.800 0.026 0.000 1.152 222 D HN 0.891 nan 8.370 nan 0.000 0.507 223 I N 1.995 122.596 120.570 0.050 0.000 2.394 223 I HA -0.209 3.961 4.170 0.000 0.000 0.251 223 I C 1.835 177.942 176.117 -0.016 0.000 1.136 223 I CA 0.374 61.693 61.300 0.031 0.000 1.425 223 I CB -0.150 37.880 38.000 0.049 0.000 1.079 223 I HN 0.183 nan 8.210 nan 0.000 0.425 224 V N 1.824 121.729 119.914 -0.015 0.000 2.261 224 V HA -0.240 3.880 4.120 0.000 0.000 0.246 224 V C 2.643 178.712 176.094 -0.043 0.000 1.047 224 V CA 2.328 64.607 62.300 -0.035 0.000 1.015 224 V CB -0.905 30.908 31.823 -0.017 0.000 0.642 224 V HN 0.480 nan 8.190 nan 0.000 0.446 225 E N -0.292 119.895 120.200 -0.021 0.000 2.085 225 E HA -0.284 4.066 4.350 0.000 0.000 0.194 225 E C 2.345 178.929 176.600 -0.026 0.000 0.994 225 E CA 1.429 57.818 56.400 -0.018 0.000 0.801 225 E CB -0.186 29.512 29.700 -0.004 0.000 0.743 225 E HN 0.663 nan 8.360 nan 0.000 0.453 226 Q N 0.168 119.954 119.800 -0.024 0.000 2.050 226 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 226 Q C 2.353 178.312 176.000 -0.069 0.000 0.980 226 Q CA 1.037 56.828 55.803 -0.021 0.000 0.840 226 Q CB -0.030 28.710 28.738 0.003 0.000 0.898 226 Q HN 0.326 nan 8.270 nan 0.000 0.424 227 I N 0.730 121.209 120.570 -0.153 0.000 2.252 227 I HA -0.244 3.926 4.170 0.000 0.000 0.245 227 I C 2.330 178.307 176.117 -0.234 0.000 1.102 227 I CA 1.190 62.283 61.300 -0.346 0.000 1.385 227 I CB -0.824 36.934 38.000 -0.403 0.000 1.064 227 I HN 0.268 nan 8.210 nan 0.000 0.414 228 L N 0.359 121.505 121.223 -0.128 0.000 2.046 228 L HA -0.229 4.111 4.340 0.000 0.000 0.208 228 L C 2.592 179.438 176.870 -0.040 0.000 1.077 228 L CA 1.280 56.075 54.840 -0.074 0.000 0.747 228 L CB -0.602 41.430 42.059 -0.045 0.000 0.896 228 L HN 0.135 nan 8.230 nan 0.000 0.432 229 K N 0.421 120.805 120.400 -0.028 0.000 2.032 229 K HA -0.140 4.180 4.320 0.000 0.000 0.209 229 K C 2.079 178.693 176.600 0.023 0.000 1.048 229 K CA 1.585 57.872 56.287 0.001 0.000 0.927 229 K CB -0.420 32.084 32.500 0.007 0.000 0.712 229 K HN 0.259 nan 8.250 nan 0.000 0.441 230 A N -0.343 122.497 122.820 0.033 0.000 2.070 230 A HA -0.100 4.220 4.320 0.000 0.000 0.220 230 A C 1.615 179.286 177.584 0.145 0.000 1.159 230 A CA 1.907 54.020 52.037 0.125 0.000 0.656 230 A CB -0.659 18.500 19.000 0.264 0.000 0.800 230 A HN 0.481 nan 8.150 nan 0.000 0.453 231 T N -4.010 110.580 114.554 0.061 0.000 3.248 231 T HA 0.312 4.662 4.350 0.000 0.000 0.271 231 T C -0.290 174.432 174.700 0.037 0.000 1.005 231 T CA 0.225 62.366 62.100 0.067 0.000 0.902 231 T CB -0.139 68.744 68.868 0.025 0.000 1.102 231 T HN 0.293 nan 8.240 nan 0.000 0.548 232 D N 1.644 122.064 120.400 0.033 0.000 2.692 232 D HA -0.185 4.455 4.640 0.000 0.000 0.233 232 D C 1.449 177.756 176.300 0.011 0.000 1.172 232 D CA 1.786 55.799 54.000 0.022 0.000 0.636 232 D CB -1.613 39.202 40.800 0.026 0.000 1.028 232 D HN 0.941 nan 8.370 nan 0.000 0.419 233 G N -0.026 108.775 108.800 0.002 0.000 2.245 233 G HA2 -0.456 3.504 3.960 0.000 0.000 0.264 233 G HA3 -0.456 3.504 3.960 0.000 0.000 0.264 233 G C 1.180 176.078 174.900 -0.004 0.000 0.985 233 G CA 1.055 46.153 45.100 -0.003 0.000 0.625 233 G HN 0.592 nan 8.290 nan 0.000 0.536 234 K N 1.035 121.436 120.400 0.002 0.000 2.305 234 K HA 0.406 4.726 4.320 0.000 0.000 0.199 234 K C 1.420 178.019 176.600 -0.002 0.000 1.047 234 K CA 1.314 57.604 56.287 0.004 0.000 0.976 234 K CB -0.074 32.434 32.500 0.013 0.000 0.765 234 K HN 1.942 nan 8.250 nan 0.000 0.474 235 G N 1.219 110.009 108.800 -0.016 0.000 2.660 235 G HA2 -0.198 3.762 3.960 0.000 0.000 0.247 235 G HA3 -0.198 3.762 3.960 0.000 0.000 0.247 235 G C -0.301 174.587 174.900 -0.019 0.000 1.328 235 G CA -0.325 44.753 45.100 -0.037 0.000 0.884 235 G HN 0.561 nan 8.290 nan 0.000 0.531 236 V N -2.479 117.418 119.914 -0.028 0.000 2.973 236 V HA 0.747 4.867 4.120 0.000 0.000 0.314 236 V C 1.068 177.185 176.094 0.039 0.000 1.066 236 V CA 0.562 62.874 62.300 0.020 0.000 1.021 236 V CB 1.785 33.618 31.823 0.016 0.000 1.076 236 V HN 0.719 nan 8.190 nan 0.000 0.462 237 D N 0.590 121.026 120.400 0.060 0.000 2.123 237 D HA 0.074 4.714 4.640 0.000 0.000 0.200 237 D C 0.327 176.664 176.300 0.062 0.000 0.976 237 D CA 1.425 55.458 54.000 0.055 0.000 0.831 237 D CB 0.223 41.056 40.800 0.055 0.000 0.974 237 D HN 0.521 nan 8.370 nan 0.000 0.469 238 K N 0.161 120.601 120.400 0.066 0.000 2.527 238 K HA 0.517 4.837 4.320 0.000 0.000 0.260 238 K C -0.978 175.660 176.600 0.064 0.000 0.937 238 K CA -0.725 55.605 56.287 0.071 0.000 0.826 238 K CB 3.210 35.748 32.500 0.064 0.000 1.359 238 K HN -0.244 nan 8.250 nan 0.000 0.434 239 V N 1.340 121.291 119.914 0.061 0.000 2.709 239 V HA 0.463 4.583 4.120 0.000 0.000 0.308 239 V C -0.604 175.507 176.094 0.028 0.000 1.062 239 V CA -0.997 61.326 62.300 0.038 0.000 0.901 239 V CB 2.297 34.131 31.823 0.017 0.000 1.003 239 V HN 0.458 nan 8.190 nan 0.000 0.425 240 V N 5.486 125.408 119.914 0.014 0.000 2.459 240 V HA 0.519 4.639 4.120 0.000 0.000 0.295 240 V C -0.230 175.844 176.094 -0.033 0.000 1.029 240 V CA -0.452 61.848 62.300 -0.000 0.000 0.874 240 V CB 1.807 33.637 31.823 0.010 0.000 0.985 240 V HN 0.675 nan 8.190 nan 0.000 0.438 241 I N 3.929 124.453 120.570 -0.076 0.000 2.321 241 I HA 0.562 4.732 4.170 0.000 0.000 0.291 241 I C 0.690 176.776 176.117 -0.051 0.000 0.998 241 I CA -0.105 61.117 61.300 -0.129 0.000 1.227 241 I CB 1.630 39.423 38.000 -0.346 0.000 1.368 241 I HN 0.725 nan 8.210 nan 0.000 0.466 242 A N 4.854 127.664 122.820 -0.018 0.000 2.624 242 A HA 0.753 5.073 4.320 0.000 0.000 0.287 242 A C 0.371 177.978 177.584 0.039 0.000 1.087 242 A CA 0.059 52.112 52.037 0.027 0.000 0.964 242 A CB 0.310 19.335 19.000 0.041 0.000 1.231 242 A HN 0.828 nan 8.150 nan 0.000 0.551 243 G N -2.304 106.507 108.800 0.017 0.000 2.428 243 G HA2 0.657 4.617 3.960 0.000 0.000 0.304 243 G HA3 0.657 4.617 3.960 0.000 0.000 0.304 243 G C 0.140 175.040 174.900 0.002 0.000 1.303 243 G CA 0.303 45.421 45.100 0.030 0.000 0.825 243 G HN 1.990 nan 8.290 nan 0.000 0.484 247 H N 1.214 120.345 119.070 0.102 0.000 2.539 247 H HA 0.264 4.820 4.556 0.000 0.000 0.269 247 H C 1.947 177.324 175.328 0.081 0.000 0.980 247 H CA 1.152 57.246 56.048 0.076 0.000 1.152 247 H CB 0.542 30.318 29.762 0.025 0.000 1.407 247 H HN 0.460 nan 8.280 nan 0.000 0.564 248 T N 0.235 114.885 114.554 0.159 0.000 2.951 248 T HA -0.101 4.249 4.350 0.000 0.000 0.268 248 T C 1.276 175.964 174.700 -0.019 0.000 1.073 248 T CA 0.849 62.964 62.100 0.026 0.000 1.134 248 T CB -0.220 68.599 68.868 -0.082 0.000 0.884 248 T HN 0.240 nan 8.240 nan 0.000 0.479 249 F N 1.936 121.885 119.950 -0.003 0.000 2.171 249 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 249 F C 2.638 178.430 175.800 -0.012 0.000 1.090 249 F CA 0.675 58.665 58.000 -0.016 0.000 1.293 249 F CB -0.853 38.114 39.000 -0.054 0.000 1.013 249 F HN 0.134 nan 8.300 nan 0.000 0.486 250 A N -0.289 122.635 122.820 0.173 0.000 1.933 250 A HA -0.233 4.087 4.320 0.000 0.000 0.218 250 A C 2.159 179.784 177.584 0.067 0.000 1.175 250 A CA 1.629 53.725 52.037 0.098 0.000 0.628 250 A CB -0.764 18.287 19.000 0.086 0.000 0.814 250 A HN 0.455 nan 8.150 nan 0.000 0.444 251 Q N -0.573 119.258 119.800 0.052 0.000 2.061 251 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 251 Q C 2.498 178.503 176.000 0.009 0.000 0.984 251 Q CA 1.476 57.291 55.803 0.021 0.000 0.846 251 Q CB -0.450 28.292 28.738 0.006 0.000 0.902 251 Q HN 0.679 nan 8.270 nan 0.000 0.421 252 A N 0.553 123.371 122.820 -0.005 0.000 1.892 252 A HA -0.189 4.131 4.320 0.000 0.000 0.218 252 A C 2.378 179.988 177.584 0.044 0.000 1.188 252 A CA 1.741 53.775 52.037 -0.005 0.000 0.631 252 A CB -0.946 18.023 19.000 -0.051 0.000 0.822 252 A HN 0.232 nan 8.150 nan 0.000 0.447 253 V N 0.007 119.971 119.914 0.084 0.000 2.343 253 V HA -0.277 3.843 4.120 0.000 0.000 0.247 253 V C 2.415 178.565 176.094 0.094 0.000 1.051 253 V CA 2.429 64.808 62.300 0.132 0.000 1.036 253 V CB -0.655 31.270 31.823 0.169 0.000 0.654 253 V HN 0.569 nan 8.190 nan 0.000 0.451 254 K N 0.155 120.592 120.400 0.061 0.000 2.217 254 K HA -0.068 4.252 4.320 0.000 0.000 0.202 254 K C 1.965 178.573 176.600 0.013 0.000 1.051 254 K CA 1.607 57.917 56.287 0.038 0.000 0.952 254 K CB -0.142 32.375 32.500 0.028 0.000 0.736 254 K HN 0.649 nan 8.250 nan 0.000 0.453 255 M N -0.849 118.751 119.600 0.000 0.000 2.441 255 M HA 0.246 4.726 4.480 0.000 0.000 0.244 255 M C 0.545 176.830 176.300 -0.025 0.000 1.122 255 M CA 0.423 55.704 55.300 -0.033 0.000 1.041 255 M CB 0.410 32.970 32.600 -0.066 0.000 1.438 255 M HN -0.102 nan 8.290 nan 0.000 0.484 256 I N 2.129 122.704 120.570 0.008 0.000 2.498 256 I HA 0.323 4.493 4.170 0.000 0.000 0.301 256 I C -0.172 175.957 176.117 0.021 0.000 0.984 256 I CA -0.782 60.530 61.300 0.020 0.000 1.204 256 I CB 1.360 39.388 38.000 0.046 0.000 1.362 256 I HN 0.189 nan 8.210 nan 0.000 0.471 257 K N 7.117 127.528 120.400 0.018 0.000 2.380 257 K HA 0.174 4.494 4.320 0.000 0.000 0.267 257 K C -2.281 174.322 176.600 0.005 0.000 0.990 257 K CA -1.039 55.255 56.287 0.012 0.000 0.946 257 K CB -0.083 32.427 32.500 0.016 0.000 0.937 257 K HN 0.394 nan 8.250 nan 0.000 0.491 258 P HA -0.016 nan 4.420 nan 0.000 0.272 258 P C -0.164 177.124 177.300 -0.020 0.000 1.223 258 P CA 0.093 63.175 63.100 -0.030 0.000 0.784 258 P CB 0.479 32.160 31.700 -0.032 0.000 0.923 259 G N 0.704 109.487 108.800 -0.028 0.000 2.462 259 G HA2 0.049 4.009 3.960 0.000 0.000 0.283 259 G HA3 0.049 4.009 3.960 0.000 0.000 0.283 259 G C -0.101 174.828 174.900 0.049 0.000 1.043 259 G CA 0.183 45.280 45.100 -0.004 0.000 1.300 259 G HN 0.928 nan 8.290 nan 0.000 0.518 260 S N -0.521 115.228 115.700 0.082 0.000 2.661 260 S HA 0.793 5.263 4.470 0.000 0.000 0.268 260 S C -1.315 173.425 174.600 0.234 0.000 1.162 260 S CA -0.517 57.761 58.200 0.131 0.000 0.817 260 S CB 2.241 65.487 63.200 0.078 0.000 1.141 260 S HN 0.370 nan 8.310 nan 0.000 0.477 261 D N -0.164 120.375 120.400 0.232 0.000 2.879 261 D HA 0.627 5.267 4.640 0.000 0.000 0.236 261 D C -1.279 175.166 176.300 0.242 0.000 1.171 261 D CA -0.312 53.882 54.000 0.323 0.000 0.868 261 D CB 1.758 42.772 40.800 0.357 0.000 1.598 261 D HN 0.594 nan 8.370 nan 0.000 0.497 262 I N 1.572 122.306 120.570 0.274 0.000 2.382 262 I HA 0.490 4.660 4.170 0.000 0.000 0.286 262 I C 0.316 176.586 176.117 0.256 0.000 1.002 262 I CA -0.563 60.852 61.300 0.192 0.000 1.135 262 I CB 1.876 39.967 38.000 0.152 0.000 1.288 262 I HN 0.425 nan 8.210 nan 0.000 0.448 263 G N 4.231 113.126 108.800 0.158 0.000 2.468 263 G HA2 0.288 4.248 3.960 0.000 0.000 0.320 263 G HA3 0.288 4.248 3.960 0.000 0.000 0.320 263 G C -0.749 174.190 174.900 0.065 0.000 1.137 263 G CA -0.426 44.748 45.100 0.125 0.000 0.984 263 G HN 0.586 nan 8.290 nan 0.000 0.462 264 N N 1.191 119.962 118.700 0.119 0.000 2.438 264 N HA 0.395 5.135 4.740 0.000 0.000 0.282 264 N C 0.752 176.335 175.510 0.121 0.000 1.037 264 N CA -0.534 52.571 53.050 0.092 0.000 0.942 264 N CB 1.874 40.501 38.487 0.234 0.000 1.136 264 N HN 0.334 nan 8.380 nan 0.000 0.481 265 V N -0.026 119.944 119.914 0.094 0.000 3.330 265 V HA 0.413 4.533 4.120 0.000 0.000 0.309 265 V C 0.305 176.471 176.094 0.120 0.000 1.481 265 V CA -0.655 61.713 62.300 0.113 0.000 1.068 265 V CB -0.782 31.101 31.823 0.101 0.000 0.935 265 V HN 0.564 nan 8.190 nan 0.000 0.453 266 N N 2.113 120.890 118.700 0.127 0.000 2.475 266 N HA 0.096 4.836 4.740 0.000 0.000 0.267 266 N C -0.610 175.048 175.510 0.247 0.000 1.169 266 N CA -0.177 52.969 53.050 0.160 0.000 0.947 266 N CB 0.236 38.788 38.487 0.109 0.000 1.061 266 N HN 0.673 nan 8.380 nan 0.000 0.466 267 Y N 5.144 125.511 120.300 0.110 0.000 2.486 267 Y HA 0.245 4.795 4.550 0.000 0.000 0.348 267 Y C -0.497 175.440 175.900 0.063 0.000 1.000 267 Y CA -1.141 57.035 58.100 0.127 0.000 1.253 267 Y CB 0.373 38.947 38.460 0.189 0.000 1.140 267 Y HN 0.372 nan 8.280 nan 0.000 0.526 268 L N 7.062 128.455 121.223 0.284 0.000 2.315 268 L HA 0.211 4.551 4.340 0.000 0.000 0.283 268 L C 1.249 178.053 176.870 -0.111 0.000 1.089 268 L CA 0.065 54.920 54.840 0.026 0.000 0.833 268 L CB 1.124 43.227 42.059 0.073 0.000 1.170 268 L HN 0.942 nan 8.230 nan 0.000 0.442 269 G N 2.953 111.502 108.800 -0.420 0.000 2.683 269 G HA2 0.056 4.016 3.960 0.000 0.000 0.213 269 G HA3 0.056 4.016 3.960 0.000 0.000 0.213 269 G C 0.288 175.074 174.900 -0.191 0.000 1.142 269 G CA 0.158 44.964 45.100 -0.491 0.000 0.793 269 G HN 0.723 nan 8.290 nan 0.000 0.534 270 E N -2.307 117.809 120.200 -0.141 0.000 2.416 270 E HA 0.526 4.876 4.350 0.000 0.000 0.280 270 E C -0.482 176.071 176.600 -0.078 0.000 1.055 270 E CA -0.750 55.603 56.400 -0.077 0.000 0.825 270 E CB 1.354 31.016 29.700 -0.063 0.000 1.312 270 E HN 0.868 nan 8.360 nan 0.000 0.452 271 G N 1.266 110.031 108.800 -0.058 0.000 2.742 271 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 271 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 271 G C -0.568 174.294 174.900 -0.064 0.000 1.220 271 G CA -0.160 44.898 45.100 -0.070 0.000 0.783 271 G HN 0.494 nan 8.290 nan 0.000 0.646 272 D N 0.465 120.833 120.400 -0.054 0.000 2.123 272 D HA 0.031 4.671 4.640 0.000 0.000 0.200 272 D C 1.003 177.259 176.300 -0.074 0.000 0.976 272 D CA 1.334 55.304 54.000 -0.051 0.000 0.831 272 D CB 0.163 40.940 40.800 -0.038 0.000 0.974 272 D HN 0.380 nan 8.370 nan 0.000 0.469 273 N N -0.221 118.425 118.700 -0.091 0.000 2.235 273 N HA 0.340 5.080 4.740 0.000 0.000 0.293 273 N C -0.923 174.491 175.510 -0.160 0.000 1.083 273 N CA -0.491 52.490 53.050 -0.116 0.000 0.801 273 N CB 2.437 40.872 38.487 -0.087 0.000 1.559 273 N HN -0.114 nan 8.380 nan 0.000 0.472 274 I N 1.801 122.241 120.570 -0.217 0.000 2.312 274 I HA 0.085 4.255 4.170 0.000 0.000 0.291 274 I C 0.009 175.993 176.117 -0.221 0.000 1.031 274 I CA -0.622 60.507 61.300 -0.284 0.000 1.293 274 I CB 0.581 38.260 38.000 -0.534 0.000 1.403 274 I HN 0.354 nan 8.210 nan 0.000 0.484 275 D N 8.048 128.376 120.400 -0.118 0.000 2.295 275 D HA 0.236 4.876 4.640 0.000 0.000 0.248 275 D C -0.470 175.773 176.300 -0.096 0.000 1.154 275 D CA -0.366 53.587 54.000 -0.078 0.000 0.857 275 D CB 1.944 42.754 40.800 0.016 0.000 1.117 275 D HN 0.093 nan 8.370 nan 0.000 0.468 276 I N 3.311 123.773 120.570 -0.179 0.000 2.339 276 I HA 0.208 4.378 4.170 0.000 0.000 0.290 276 I C -2.123 173.909 176.117 -0.142 0.000 0.994 276 I CA -2.603 58.556 61.300 -0.236 0.000 1.191 276 I CB 0.840 38.510 38.000 -0.551 0.000 1.343 276 I HN 0.191 nan 8.210 nan 0.000 0.458 277 P HA 0.263 nan 4.420 nan 0.000 0.276 277 P C 0.742 178.084 177.300 0.069 0.000 1.243 277 P CA -0.357 62.753 63.100 0.016 0.000 0.768 277 P CB 1.257 32.982 31.700 0.041 0.000 0.856 278 R N 2.475 123.014 120.500 0.065 0.000 2.080 278 R HA -0.130 4.210 4.340 0.000 0.000 0.236 278 R C 1.844 178.226 176.300 0.138 0.000 1.137 278 R CA 2.177 58.348 56.100 0.118 0.000 0.943 278 R CB -0.475 29.869 30.300 0.073 0.000 0.846 278 R HN 0.390 nan 8.270 nan 0.000 0.431 279 S N 0.613 116.365 115.700 0.087 0.000 2.356 279 S HA -0.132 4.338 4.470 0.000 0.000 0.223 279 S C 1.622 176.272 174.600 0.084 0.000 1.032 279 S CA 1.684 59.925 58.200 0.069 0.000 1.005 279 S CB -0.171 63.055 63.200 0.044 0.000 0.867 279 S HN 0.414 nan 8.310 nan 0.000 0.449 280 E N -0.425 119.835 120.200 0.101 0.000 2.347 280 E HA -0.054 4.296 4.350 0.000 0.000 0.196 280 E C 0.924 177.628 176.600 0.172 0.000 1.008 280 E CA 0.315 56.779 56.400 0.107 0.000 0.852 280 E CB -0.072 29.684 29.700 0.093 0.000 0.783 280 E HN 0.603 nan 8.360 nan 0.000 0.505 281 W N 0.655 121.946 121.300 -0.014 0.000 3.405 281 W HA 0.251 4.911 4.660 -0.000 0.000 0.300 281 W C 0.823 177.319 176.519 -0.038 0.000 1.286 281 W CA 0.793 58.122 57.345 -0.027 0.000 1.762 281 W CB 0.010 29.453 29.460 -0.028 0.000 1.087 281 W HN 0.107 nan 8.180 nan 0.000 0.703 282 G N 0.943 109.747 108.800 0.007 0.000 2.198 282 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 282 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 282 G C 0.534 175.397 174.900 -0.061 0.000 1.042 282 G CA 0.408 45.458 45.100 -0.084 0.000 0.791 282 G HN 1.351 nan 8.290 nan 0.000 0.502 283 V N -4.846 115.086 119.914 0.031 0.000 4.614 283 V HA 0.040 4.160 4.120 0.000 0.000 0.246 283 V C 2.046 178.165 176.094 0.043 0.000 0.564 283 V CA 2.178 64.510 62.300 0.053 0.000 0.790 283 V CB -1.702 30.135 31.823 0.023 0.000 0.747 283 V HN 2.612 nan 8.190 nan 0.000 1.119 284 G N -0.651 108.188 108.800 0.064 0.000 2.176 284 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 284 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 284 G C 0.175 174.829 174.900 -0.409 0.000 0.986 284 G CA 0.373 45.455 45.100 -0.030 0.000 0.643 284 G HN 1.219 nan 8.290 nan 0.000 0.522 285 M N 0.384 119.720 119.600 -0.440 0.000 2.414 285 M HA 0.299 4.779 4.480 0.000 0.000 0.393 285 M C 1.805 177.844 176.300 -0.436 0.000 1.055 285 M CA 0.634 55.683 55.300 -0.419 0.000 0.937 285 M CB 1.279 33.752 32.600 -0.211 0.000 1.631 285 M HN 0.208 nan 8.290 nan 0.000 0.567 286 G N -1.161 107.307 108.800 -0.555 0.000 2.848 286 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 286 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 286 G C 0.140 174.857 174.900 -0.305 0.000 1.152 286 G CA 0.086 44.963 45.100 -0.371 0.000 0.789 286 G HN 0.685 nan 8.290 nan 0.000 0.531 287 H N -0.652 118.104 119.070 -0.522 0.000 2.655 287 H HA -0.146 4.410 4.556 0.000 0.000 0.313 287 H C 0.242 175.162 175.328 -0.680 0.000 1.141 287 H CA 0.961 56.647 56.048 -0.604 0.000 1.138 287 H CB -1.294 28.267 29.762 -0.335 0.000 1.446 287 H HN 0.360 nan 8.280 nan 0.000 0.415 288 K N 2.114 122.205 120.400 -0.515 0.000 2.244 288 K HA 0.128 4.448 4.320 0.000 0.000 0.263 288 K C -0.221 176.359 176.600 -0.035 0.000 1.103 288 K CA -0.489 55.680 56.287 -0.196 0.000 0.966 288 K CB 0.511 33.003 32.500 -0.013 0.000 1.429 288 K HN 0.367 nan 8.250 nan 0.000 0.434 289 H N 2.692 121.831 119.070 0.115 0.000 2.683 289 H HA 0.188 4.745 4.556 0.000 0.000 0.339 289 H C 0.215 175.485 175.328 -0.095 0.000 1.081 289 H CA 0.128 56.184 56.048 0.015 0.000 1.432 289 H CB 0.898 30.655 29.762 -0.008 0.000 1.462 289 H HN 0.361 nan 8.280 nan 0.000 0.557 290 I N 4.618 125.154 120.570 -0.056 0.000 2.389 290 I HA 0.168 4.338 4.170 0.000 0.000 0.288 290 I C -0.067 175.930 176.117 -0.201 0.000 0.999 290 I CA -0.428 60.853 61.300 -0.032 0.000 1.129 290 I CB 1.084 39.133 38.000 0.082 0.000 1.288 290 I HN 0.460 nan 8.210 nan 0.000 0.444 291 H N 4.273 123.462 119.070 0.199 0.000 2.637 291 H HA 0.637 5.193 4.556 0.000 0.000 0.363 291 H C -0.298 175.131 175.328 0.169 0.000 1.131 291 H CA -0.942 55.196 56.048 0.150 0.000 1.183 291 H CB 2.540 32.369 29.762 0.111 0.000 1.637 291 H HN 0.766 nan 8.280 nan 0.000 0.531 292 G N 0.728 109.685 108.800 0.260 0.000 2.704 292 G HA2 0.506 4.466 3.960 0.000 0.000 0.279 292 G HA3 0.506 4.466 3.960 0.000 0.000 0.279 292 G C -0.738 174.286 174.900 0.207 0.000 1.510 292 G CA -0.564 44.673 45.100 0.228 0.000 1.144 292 G HN 0.764 nan 8.290 nan 0.000 0.564 293 G N 0.965 109.898 108.800 0.222 0.000 2.638 293 G HA2 0.603 4.563 3.960 0.000 0.000 0.302 293 G HA3 0.603 4.563 3.960 0.000 0.000 0.302 293 G C -1.046 174.021 174.900 0.278 0.000 1.365 293 G CA -0.797 44.481 45.100 0.296 0.000 0.987 293 G HN 0.805 nan 8.290 nan 0.000 0.495 294 L N 1.456 122.798 121.223 0.198 0.000 2.426 294 L HA 0.543 4.883 4.340 0.000 0.000 0.271 294 L C 1.186 178.012 176.870 -0.074 0.000 1.169 294 L CA -0.020 54.831 54.840 0.018 0.000 0.836 294 L CB 1.203 43.226 42.059 -0.061 0.000 1.112 294 L HN 0.533 nan 8.230 nan 0.000 0.465 295 T N 6.242 120.707 114.554 -0.147 0.000 2.933 295 T HA 0.135 4.485 4.350 0.000 0.000 0.306 295 T C -2.228 172.274 174.700 -0.330 0.000 1.045 295 T CA -0.720 61.220 62.100 -0.267 0.000 1.143 295 T CB 0.221 68.981 68.868 -0.179 0.000 1.003 295 T HN 0.575 nan 8.240 nan 0.000 0.540 296 P HA 0.331 nan 4.420 nan 0.000 0.270 296 P C 0.125 177.353 177.300 -0.121 0.000 1.221 296 P CA -0.049 62.913 63.100 -0.230 0.000 0.788 296 P CB 0.384 31.972 31.700 -0.186 0.000 0.904 297 G N -1.272 107.507 108.800 -0.035 0.000 2.947 297 G HA2 0.665 4.625 3.960 0.000 0.000 0.293 297 G HA3 0.665 4.625 3.960 0.000 0.000 0.293 297 G C -0.408 174.620 174.900 0.214 0.000 1.243 297 G CA -0.285 44.840 45.100 0.042 0.000 0.802 297 G HN 0.806 nan 8.290 nan 0.000 0.560 298 G N -1.012 107.940 108.800 0.254 0.000 2.756 298 G HA2 0.045 4.005 3.960 0.000 0.000 0.678 298 G HA3 0.045 4.005 3.960 0.000 0.000 0.678 298 G C 0.917 175.909 174.900 0.154 0.000 1.349 298 G CA 0.897 46.218 45.100 0.367 0.000 0.847 298 G HN 1.461 nan 8.290 nan 0.000 0.548 299 R N -0.754 119.785 120.500 0.065 0.000 2.092 299 R HA 0.088 4.428 4.340 0.000 0.000 0.231 299 R C 2.303 178.594 176.300 -0.014 0.000 1.119 299 R CA 2.168 58.275 56.100 0.011 0.000 0.970 299 R CB -0.521 29.765 30.300 -0.022 0.000 0.864 299 R HN 0.549 nan 8.270 nan 0.000 0.440 300 V N 1.643 121.527 119.914 -0.050 0.000 2.343 300 V HA -0.218 3.902 4.120 0.000 0.000 0.247 300 V C 2.678 178.766 176.094 -0.011 0.000 1.051 300 V CA 2.136 64.406 62.300 -0.050 0.000 1.036 300 V CB -0.711 31.057 31.823 -0.092 0.000 0.654 300 V HN 0.334 nan 8.190 nan 0.000 0.451 301 R N 0.142 120.652 120.500 0.018 0.000 2.083 301 R HA -0.163 4.177 4.340 0.000 0.000 0.237 301 R C 2.162 178.459 176.300 -0.005 0.000 1.137 301 R CA 1.977 58.088 56.100 0.018 0.000 0.951 301 R CB -0.526 29.795 30.300 0.035 0.000 0.851 301 R HN 0.320 nan 8.270 nan 0.000 0.434 302 M N 0.427 120.028 119.600 0.001 0.000 2.117 302 M HA -0.116 4.364 4.480 0.000 0.000 0.262 302 M C 1.965 178.254 176.300 -0.018 0.000 1.065 302 M CA 1.748 57.041 55.300 -0.011 0.000 1.114 302 M CB -0.995 31.611 32.600 0.010 0.000 1.361 302 M HN 0.245 nan 8.290 nan 0.000 0.408 303 E N 0.019 120.212 120.200 -0.012 0.000 2.058 303 E HA -0.189 4.161 4.350 0.000 0.000 0.194 303 E C 2.139 178.731 176.600 -0.012 0.000 0.997 303 E CA 0.986 57.379 56.400 -0.013 0.000 0.801 303 E CB -0.029 29.662 29.700 -0.016 0.000 0.746 303 E HN 0.347 nan 8.360 nan 0.000 0.450 304 K N 0.628 121.022 120.400 -0.010 0.000 2.025 304 K HA -0.096 4.224 4.320 0.000 0.000 0.207 304 K C 2.273 178.868 176.600 -0.009 0.000 1.049 304 K CA 0.928 57.215 56.287 -0.000 0.000 0.933 304 K CB -0.413 32.094 32.500 0.012 0.000 0.714 304 K HN 0.206 nan 8.250 nan 0.000 0.438 305 L N 0.570 121.769 121.223 -0.040 0.000 2.093 305 L HA -0.080 4.260 4.340 0.000 0.000 0.208 305 L C 2.562 179.379 176.870 -0.088 0.000 1.085 305 L CA 0.950 55.730 54.840 -0.100 0.000 0.755 305 L CB -0.637 41.306 42.059 -0.194 0.000 0.904 305 L HN 0.080 nan 8.230 nan 0.000 0.435 306 A N 0.436 123.221 122.820 -0.057 0.000 1.978 306 A HA -0.238 4.082 4.320 0.000 0.000 0.220 306 A C 2.543 180.118 177.584 -0.016 0.000 1.170 306 A CA 1.971 53.986 52.037 -0.036 0.000 0.636 306 A CB -0.681 18.307 19.000 -0.020 0.000 0.810 306 A HN 0.534 nan 8.150 nan 0.000 0.448 307 S N -0.038 115.657 115.700 -0.007 0.000 2.419 307 S HA -0.100 4.370 4.470 0.000 0.000 0.233 307 S C 1.797 176.410 174.600 0.022 0.000 1.016 307 S CA 1.444 59.650 58.200 0.010 0.000 0.974 307 S CB -0.678 62.532 63.200 0.016 0.000 0.786 307 S HN 0.482 nan 8.310 nan 0.000 0.492 308 L N 0.430 121.662 121.223 0.015 0.000 2.156 308 L HA 0.081 4.421 4.340 0.000 0.000 0.208 308 L C 2.507 179.399 176.870 0.037 0.000 1.095 308 L CA 0.942 55.803 54.840 0.035 0.000 0.770 308 L CB -0.514 41.549 42.059 0.006 0.000 0.914 308 L HN 0.333 nan 8.230 nan 0.000 0.439 309 I N -0.977 119.599 120.570 0.010 0.000 2.233 309 I HA -0.219 3.951 4.170 0.000 0.000 0.243 309 I C 2.556 178.692 176.117 0.032 0.000 1.093 309 I CA 1.008 62.322 61.300 0.023 0.000 1.380 309 I CB -0.281 37.722 38.000 0.005 0.000 1.067 309 I HN 0.118 nan 8.210 nan 0.000 0.413 310 S N 0.346 116.061 115.700 0.024 0.000 2.399 310 S HA -0.156 4.314 4.470 0.000 0.000 0.231 310 S C 1.945 176.565 174.600 0.032 0.000 1.022 310 S CA 1.971 60.186 58.200 0.025 0.000 0.983 310 S CB -0.462 62.749 63.200 0.019 0.000 0.803 310 S HN 0.634 nan 8.310 nan 0.000 0.480 311 T N -1.664 112.914 114.554 0.040 0.000 3.129 311 T HA 0.404 4.754 4.350 0.000 0.000 0.251 311 T C 1.382 176.115 174.700 0.056 0.000 1.117 311 T CA 0.703 62.831 62.100 0.046 0.000 1.034 311 T CB 0.129 69.028 68.868 0.052 0.000 0.968 311 T HN 0.526 nan 8.240 nan 0.000 0.526 312 G N 1.690 110.527 108.800 0.062 0.000 2.132 312 G HA2 -0.252 3.708 3.960 0.000 0.000 0.234 312 G HA3 -0.252 3.708 3.960 0.000 0.000 0.234 312 G C 0.610 175.569 174.900 0.099 0.000 0.989 312 G CA 0.308 45.450 45.100 0.069 0.000 0.676 312 G HN 0.564 nan 8.290 nan 0.000 0.522 313 K N -1.219 119.258 120.400 0.127 0.000 2.353 313 K HA 0.497 4.817 4.320 0.000 0.000 0.195 313 K C 0.111 176.882 176.600 0.284 0.000 1.031 313 K CA 0.127 56.537 56.287 0.205 0.000 1.079 313 K CB 0.795 33.431 32.500 0.226 0.000 0.857 313 K HN 0.351 nan 8.250 nan 0.000 0.535 314 L N 0.811 122.147 121.223 0.187 0.000 2.543 314 L HA 0.320 4.660 4.340 0.000 0.000 0.265 314 L C -2.218 174.745 176.870 0.154 0.000 0.945 314 L CA -0.493 54.461 54.840 0.189 0.000 0.869 314 L CB 2.116 44.213 42.059 0.063 0.000 1.294 314 L HN -0.180 nan 8.230 nan 0.000 0.405 315 D N 2.169 122.705 120.400 0.228 0.000 2.472 315 D HA 0.282 4.922 4.640 0.000 0.000 0.234 315 D C 0.869 177.314 176.300 0.241 0.000 1.088 315 D CA 0.301 54.414 54.000 0.188 0.000 0.882 315 D CB 1.482 42.376 40.800 0.157 0.000 1.037 315 D HN 0.711 nan 8.370 nan 0.000 0.520 316 T N -0.584 114.055 114.554 0.141 0.000 3.088 316 T HA -0.097 4.253 4.350 0.000 0.000 0.259 316 T C 1.810 176.585 174.700 0.124 0.000 1.122 316 T CA 0.823 62.997 62.100 0.123 0.000 1.095 316 T CB -0.116 68.772 68.868 0.033 0.000 0.930 316 T HN 0.221 nan 8.240 nan 0.000 0.508 317 S N 2.167 117.928 115.700 0.102 0.000 2.419 317 S HA -0.125 4.345 4.470 0.000 0.000 0.233 317 S C 1.880 176.528 174.600 0.078 0.000 1.016 317 S CA 0.697 58.941 58.200 0.074 0.000 0.974 317 S CB -0.572 62.659 63.200 0.051 0.000 0.786 317 S HN 0.632 nan 8.310 nan 0.000 0.492 318 K N 0.979 121.442 120.400 0.105 0.000 2.360 318 K HA 0.138 4.458 4.320 0.000 0.000 0.201 318 K C 1.753 178.423 176.600 0.117 0.000 1.046 318 K CA 0.977 57.309 56.287 0.076 0.000 0.945 318 K CB -0.425 32.073 32.500 -0.002 0.000 0.750 318 K HN 0.423 nan 8.250 nan 0.000 0.464 319 L N 0.799 122.115 121.223 0.156 0.000 2.313 319 L HA 0.034 4.374 4.340 0.000 0.000 0.214 319 L C 0.791 177.724 176.870 0.105 0.000 1.119 319 L CA 0.310 55.237 54.840 0.144 0.000 0.809 319 L CB -0.094 42.044 42.059 0.132 0.000 0.933 319 L HN 0.106 nan 8.230 nan 0.000 0.449 320 I N 0.241 120.862 120.570 0.084 0.000 2.312 320 I HA 0.012 4.182 4.170 0.000 0.000 0.291 320 I C 1.255 177.405 176.117 0.055 0.000 1.031 320 I CA 0.012 61.358 61.300 0.076 0.000 1.293 320 I CB 1.387 39.422 38.000 0.058 0.000 1.403 320 I HN 0.059 nan 8.210 nan 0.000 0.484 321 T N 0.317 114.928 114.554 0.094 0.000 2.971 321 T HA 0.227 4.577 4.350 0.000 0.000 0.252 321 T C 0.300 174.917 174.700 -0.137 0.000 1.022 321 T CA 0.087 62.202 62.100 0.024 0.000 0.980 321 T CB 0.009 68.958 68.868 0.135 0.000 1.044 321 T HN 0.500 nan 8.240 nan 0.000 0.501 322 H N 0.471 119.524 119.070 -0.030 0.000 2.759 322 H HA 0.719 5.275 4.556 0.000 0.000 0.354 322 H C -0.847 174.413 175.328 -0.113 0.000 1.074 322 H CA -0.696 55.286 56.048 -0.109 0.000 1.226 322 H CB 1.494 31.230 29.762 -0.043 0.000 1.648 322 H HN 0.080 nan 8.280 nan 0.000 0.529 323 R N 2.594 122.994 120.500 -0.166 0.000 2.534 323 R HA 0.542 4.882 4.340 0.000 0.000 0.301 323 R C -1.234 174.911 176.300 -0.257 0.000 0.961 323 R CA -0.654 55.390 56.100 -0.093 0.000 0.871 323 R CB 1.597 31.864 30.300 -0.054 0.000 1.170 323 R HN 0.325 nan 8.270 nan 0.000 0.446 324 F N 0.289 120.252 119.950 0.021 0.000 2.611 324 F HA 0.448 4.975 4.527 -0.000 0.000 0.324 324 F C 0.304 176.102 175.800 -0.003 0.000 1.061 324 F CA -0.889 57.117 58.000 0.009 0.000 0.954 324 F CB 1.859 40.858 39.000 -0.002 0.000 1.301 324 F HN 0.150 nan 8.300 nan 0.000 0.482 325 E N 0.802 121.131 120.200 0.215 0.000 2.234 325 E HA 0.577 4.927 4.350 0.000 0.000 0.266 325 E C -0.447 176.197 176.600 0.073 0.000 0.877 325 E CA -0.558 55.908 56.400 0.110 0.000 0.758 325 E CB 1.951 31.708 29.700 0.095 0.000 1.170 325 E HN 0.837 nan 8.360 nan 0.000 0.415 326 G N 1.404 110.212 108.800 0.012 0.000 2.788 326 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 326 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 326 G C 0.153 175.027 174.900 -0.044 0.000 1.147 326 G CA -0.286 44.795 45.100 -0.031 0.000 0.755 326 G HN 0.479 nan 8.290 nan 0.000 0.634 327 L N 1.338 122.530 121.223 -0.052 0.000 2.079 327 L HA 0.012 4.352 4.340 0.000 0.000 0.210 327 L C 2.653 179.544 176.870 0.035 0.000 1.081 327 L CA 3.223 58.064 54.840 0.001 0.000 0.752 327 L CB -0.545 41.539 42.059 0.042 0.000 0.896 327 L HN 0.881 nan 8.230 nan 0.000 0.433 328 E N -0.991 119.159 120.200 -0.084 0.000 2.265 328 E HA -0.183 4.167 4.350 0.000 0.000 0.196 328 E C 1.672 178.297 176.600 0.041 0.000 0.996 328 E CA 0.924 57.242 56.400 -0.136 0.000 0.832 328 E CB -0.607 28.881 29.700 -0.353 0.000 0.756 328 E HN 0.298 nan 8.360 nan 0.000 0.491 329 K N 0.976 121.329 120.400 -0.077 0.000 2.504 329 K HA 0.004 4.324 4.320 0.000 0.000 0.195 329 K C 1.928 178.264 176.600 -0.441 0.000 1.036 329 K CA 0.904 57.040 56.287 -0.252 0.000 0.984 329 K CB -0.224 32.143 32.500 -0.223 0.000 0.788 329 K HN 0.382 nan 8.250 nan 0.000 0.488 330 V N -1.516 118.206 119.914 -0.319 0.000 2.720 330 V HA -0.177 3.943 4.120 0.000 0.000 0.256 330 V C 2.096 177.911 176.094 -0.464 0.000 1.082 330 V CA 1.610 63.560 62.300 -0.583 0.000 1.101 330 V CB -0.427 30.754 31.823 -1.070 0.000 0.693 330 V HN 0.248 nan 8.190 nan 0.000 0.479 331 E N 1.104 121.186 120.200 -0.197 0.000 2.028 331 E HA -0.244 4.106 4.350 0.000 0.000 0.191 331 E C 1.887 178.404 176.600 -0.139 0.000 0.988 331 E CA 1.781 58.120 56.400 -0.102 0.000 0.799 331 E CB -0.143 29.645 29.700 0.146 0.000 0.755 331 E HN 0.729 nan 8.360 nan 0.000 0.447 332 D N 0.696 120.969 120.400 -0.211 0.000 2.133 332 D HA -0.197 4.443 4.640 0.000 0.000 0.195 332 D C 1.814 177.927 176.300 -0.311 0.000 0.997 332 D CA 1.570 55.426 54.000 -0.239 0.000 0.840 332 D CB -0.398 40.217 40.800 -0.309 0.000 0.947 332 D HN 0.311 nan 8.370 nan 0.000 0.452 333 A N 0.447 122.932 122.820 -0.558 0.000 1.877 333 A HA -0.136 4.184 4.320 0.000 0.000 0.216 333 A C 2.099 179.592 177.584 -0.152 0.000 1.186 333 A CA 1.198 53.014 52.037 -0.367 0.000 0.620 333 A CB -0.853 17.894 19.000 -0.422 0.000 0.822 333 A HN 0.259 nan 8.150 nan 0.000 0.443 334 L N -1.024 120.121 121.223 -0.131 0.000 2.083 334 L HA -0.115 4.225 4.340 0.000 0.000 0.209 334 L C 2.290 179.167 176.870 0.012 0.000 1.083 334 L CA 1.797 56.641 54.840 0.006 0.000 0.752 334 L CB -0.427 41.684 42.059 0.087 0.000 0.899 334 L HN 0.288 nan 8.230 nan 0.000 0.433 335 M N -1.150 118.434 119.600 -0.025 0.000 2.229 335 M HA -0.158 4.322 4.480 0.000 0.000 0.264 335 M C 2.304 178.553 176.300 -0.085 0.000 1.063 335 M CA 1.475 56.743 55.300 -0.053 0.000 1.114 335 M CB -1.060 31.520 32.600 -0.034 0.000 1.387 335 M HN 0.307 nan 8.290 nan 0.000 0.420 336 L N -0.370 120.808 121.223 -0.076 0.000 2.043 336 L HA -0.265 4.075 4.340 0.000 0.000 0.212 336 L C 2.493 179.308 176.870 -0.092 0.000 1.075 336 L CA 1.044 55.825 54.840 -0.098 0.000 0.752 336 L CB -0.609 41.359 42.059 -0.150 0.000 0.891 336 L HN 0.277 nan 8.230 nan 0.000 0.432 337 M N -0.595 118.966 119.600 -0.065 0.000 2.279 337 M HA -0.196 4.284 4.480 0.000 0.000 0.264 337 M C 2.142 178.395 176.300 -0.078 0.000 1.062 337 M CA 1.525 56.796 55.300 -0.048 0.000 1.099 337 M CB -1.029 31.565 32.600 -0.011 0.000 1.394 337 M HN 0.237 nan 8.290 nan 0.000 0.426 338 K N 0.320 120.640 120.400 -0.133 0.000 2.067 338 K HA -0.077 4.243 4.320 0.000 0.000 0.203 338 K C 1.498 177.965 176.600 -0.222 0.000 1.048 338 K CA 0.944 57.072 56.287 -0.264 0.000 0.954 338 K CB 0.165 32.317 32.500 -0.581 0.000 0.737 338 K HN 0.248 nan 8.250 nan 0.000 0.444 339 N N 1.280 119.873 118.700 -0.178 0.000 2.409 339 N HA -0.064 4.676 4.740 0.000 0.000 0.179 339 N C -0.370 175.094 175.510 -0.077 0.000 1.032 339 N CA 0.481 53.455 53.050 -0.128 0.000 0.898 339 N CB 0.141 38.566 38.487 -0.103 0.000 0.971 339 N HN 0.059 nan 8.380 nan 0.000 0.441 340 K N 1.059 121.419 120.400 -0.067 0.000 3.653 340 K HA -0.102 4.218 4.320 0.000 0.000 0.275 340 K C -2.338 174.258 176.600 -0.007 0.000 0.962 340 K CA 0.229 56.496 56.287 -0.033 0.000 0.773 340 K CB -1.428 31.058 32.500 -0.023 0.000 1.463 340 K HN 0.344 nan 8.250 nan 0.000 0.450 341 P HA 0.064 nan 4.420 nan 0.000 0.269 341 P C 0.704 178.038 177.300 0.055 0.000 1.215 341 P CA 0.106 63.225 63.100 0.032 0.000 0.780 341 P CB 0.735 32.466 31.700 0.051 0.000 0.898 342 A N 1.391 124.249 122.820 0.063 0.000 2.216 342 A HA -0.148 4.172 4.320 0.000 0.000 0.214 342 A C 1.828 179.467 177.584 0.091 0.000 1.160 342 A CA 1.245 53.330 52.037 0.080 0.000 0.725 342 A CB -0.925 18.123 19.000 0.080 0.000 0.784 342 A HN 0.547 nan 8.150 nan 0.000 0.472 343 D N -0.796 119.660 120.400 0.093 0.000 2.269 343 D HA -0.039 4.601 4.640 0.000 0.000 0.208 343 D C 0.465 176.865 176.300 0.167 0.000 0.963 343 D CA 0.339 54.394 54.000 0.091 0.000 0.864 343 D CB -0.107 40.767 40.800 0.124 0.000 0.936 343 D HN 0.339 nan 8.370 nan 0.000 0.505 344 L N 0.723 122.055 121.223 0.182 0.000 2.292 344 L HA 0.319 4.659 4.340 0.000 0.000 0.284 344 L C 0.487 177.434 176.870 0.129 0.000 1.065 344 L CA -0.089 54.863 54.840 0.187 0.000 0.806 344 L CB 1.074 43.160 42.059 0.047 0.000 1.175 344 L HN -0.119 nan 8.230 nan 0.000 0.431 345 I N 2.115 122.771 120.570 0.143 0.000 4.716 345 I HA 0.279 4.449 4.170 0.000 0.000 0.240 345 I C 0.001 176.179 176.117 0.101 0.000 1.006 345 I CA -0.437 60.931 61.300 0.113 0.000 1.875 345 I CB 0.119 38.189 38.000 0.118 0.000 1.537 345 I HN 0.351 nan 8.210 nan 0.000 0.461 346 K N 1.923 122.393 120.400 0.117 0.000 2.426 346 K HA 0.463 4.783 4.320 0.000 0.000 0.254 346 K C -2.633 174.051 176.600 0.141 0.000 0.936 346 K CA -1.917 54.432 56.287 0.103 0.000 0.801 346 K CB 2.074 34.625 32.500 0.086 0.000 1.139 346 K HN -0.111 nan 8.250 nan 0.000 0.424 347 P HA 0.249 nan 4.420 nan 0.000 0.281 347 P C -0.672 176.731 177.300 0.172 0.000 1.249 347 P CA -0.687 62.541 63.100 0.214 0.000 0.810 347 P CB 0.910 32.766 31.700 0.259 0.000 1.008 348 V N -0.560 119.474 119.914 0.199 0.000 2.789 348 V HA 0.686 4.806 4.120 0.000 0.000 0.311 348 V C -0.835 175.375 176.094 0.193 0.000 1.073 348 V CA -1.007 61.379 62.300 0.143 0.000 0.921 348 V CB 2.081 33.961 31.823 0.095 0.000 1.009 348 V HN 0.183 nan 8.190 nan 0.000 0.426 349 V N 3.653 123.634 119.914 0.112 0.000 2.448 349 V HA 0.672 4.792 4.120 0.000 0.000 0.295 349 V C 0.009 176.122 176.094 0.031 0.000 1.025 349 V CA -0.549 61.805 62.300 0.089 0.000 0.859 349 V CB 1.544 33.351 31.823 -0.027 0.000 0.988 349 V HN 1.020 nan 8.190 nan 0.000 0.431 350 R N 3.972 124.481 120.500 0.014 0.000 2.346 350 R HA 0.751 5.091 4.340 0.000 0.000 0.311 350 R C -1.283 174.920 176.300 -0.163 0.000 0.983 350 R CA -0.309 55.736 56.100 -0.091 0.000 0.880 350 R CB 1.015 31.255 30.300 -0.099 0.000 1.100 350 R HN 0.665 nan 8.270 nan 0.000 0.453 351 I N 3.561 123.981 120.570 -0.251 0.000 2.466 351 I HA 0.344 4.514 4.170 0.000 0.000 0.289 351 I C -0.455 175.387 176.117 -0.459 0.000 1.026 351 I CA -0.474 60.657 61.300 -0.283 0.000 1.078 351 I CB 1.988 39.886 38.000 -0.169 0.000 1.249 351 I HN 0.660 nan 8.210 nan 0.000 0.429 352 H N 4.421 123.300 119.070 -0.319 0.000 2.616 352 H HA 0.686 5.242 4.556 0.000 0.000 0.353 352 H C -1.428 173.559 175.328 -0.567 0.000 1.170 352 H CA -0.486 55.400 56.048 -0.270 0.000 1.212 352 H CB 1.713 31.407 29.762 -0.114 0.000 1.653 352 H HN 0.402 nan 8.280 nan 0.000 0.537 353 Y N -0.623 119.776 120.300 0.165 0.000 2.524 353 Y HA 0.082 4.632 4.550 -0.000 0.000 0.347 353 Y C 0.798 176.741 175.900 0.072 0.000 1.005 353 Y CA -0.905 57.248 58.100 0.089 0.000 1.025 353 Y CB 1.512 40.007 38.460 0.060 0.000 1.275 353 Y HN 0.698 nan 8.280 nan 0.000 0.460 354 D N 0.615 121.132 120.400 0.195 0.000 2.149 354 D HA -0.189 4.451 4.640 0.000 0.000 0.198 354 D C 0.788 177.155 176.300 0.112 0.000 0.990 354 D CA 1.975 56.043 54.000 0.114 0.000 0.839 354 D CB 0.180 41.030 40.800 0.083 0.000 0.948 354 D HN 0.681 nan 8.370 nan 0.000 0.460 355 D N -0.529 119.952 120.400 0.135 0.000 2.525 355 D HA -0.012 4.628 4.640 0.000 0.000 0.229 355 D C 1.188 177.547 176.300 0.099 0.000 1.202 355 D CA -0.126 53.931 54.000 0.095 0.000 0.828 355 D CB -0.454 40.389 40.800 0.072 0.000 1.008 355 D HN 0.364 nan 8.370 nan 0.000 0.493 356 E N 0.615 120.909 120.200 0.157 0.000 2.130 356 E HA -0.219 4.131 4.350 0.000 0.000 0.196 356 E C 0.349 177.008 176.600 0.098 0.000 0.998 356 E CA 1.305 57.804 56.400 0.164 0.000 0.806 356 E CB 0.215 30.067 29.700 0.254 0.000 0.738 356 E HN 0.101 nan 8.360 nan 0.000 0.459 357 D N -1.404 119.043 120.400 0.077 0.000 2.369 357 D HA 0.006 4.646 4.640 0.000 0.000 0.211 357 D C 1.140 177.453 176.300 0.021 0.000 1.077 357 D CA 0.917 54.945 54.000 0.046 0.000 0.842 357 D CB 0.917 41.741 40.800 0.040 0.000 0.947 357 D HN 0.291 nan 8.370 nan 0.000 0.509 358 T N -2.301 112.270 114.554 0.028 0.000 2.958 358 T HA 0.132 4.482 4.350 0.000 0.000 0.256 358 T C 0.761 175.500 174.700 0.066 0.000 0.983 358 T CA -0.407 61.697 62.100 0.006 0.000 0.924 358 T CB 0.195 69.069 68.868 0.009 0.000 1.136 358 T HN -0.072 nan 8.240 nan 0.000 0.506 359 L N 4.221 125.495 121.223 0.086 0.000 2.615 359 L HA 0.308 4.648 4.340 0.000 0.000 0.284 359 L C -0.066 176.920 176.870 0.193 0.000 1.237 359 L CA 0.608 55.517 54.840 0.115 0.000 0.905 359 L CB -0.701 41.372 42.059 0.022 0.000 1.149 359 L HN 0.732 nan 8.230 nan 0.000 0.499 360 H N 0.000 119.058 119.070 -0.020 0.000 2.539 360 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 360 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 360 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496