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 2hhm_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVC EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS CVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DE 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.451 176.519 -0.114 0.000 1.175 5 W CA 0.000 57.333 57.345 -0.021 0.000 1.226 5 W CB 0.000 29.526 29.460 0.109 0.000 1.126 6 Q N 2.221 122.077 119.800 0.093 0.000 2.077 6 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 6 Q C 1.793 177.769 176.000 -0.040 0.000 0.989 6 Q CA 2.669 58.461 55.803 -0.018 0.000 0.853 6 Q CB -0.239 28.490 28.738 -0.014 0.000 0.907 6 Q HN 0.418 nan 8.270 nan 0.000 0.418 7 E N -1.074 119.146 120.200 0.033 0.000 2.038 7 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 7 E C 1.963 178.665 176.600 0.169 0.000 1.000 7 E CA 1.824 58.282 56.400 0.095 0.000 0.803 7 E CB -0.454 29.325 29.700 0.131 0.000 0.750 7 E HN 0.524 nan 8.360 nan 0.000 0.448 8 C N 0.454 119.850 119.300 0.161 0.000 2.413 8 C HA -0.162 4.298 4.460 -0.001 0.000 0.276 8 C C 2.758 177.748 174.990 0.000 0.000 1.236 8 C CA 1.203 60.329 59.018 0.180 0.000 1.735 8 C CB -0.895 26.801 27.740 -0.073 0.000 2.031 8 C HN 0.618 nan 8.230 nan 0.000 0.474 9 M N 0.779 120.049 119.600 -0.549 0.000 2.067 9 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 9 M C 1.696 177.814 176.300 -0.303 0.000 1.069 9 M CA 2.067 56.776 55.300 -0.985 0.000 1.117 9 M CB -0.450 31.514 32.600 -1.061 0.000 1.334 9 M HN 0.289 nan 8.290 nan 0.000 0.407 10 D N -0.663 119.663 120.400 -0.123 0.000 2.123 10 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 10 D C 1.637 177.995 176.300 0.097 0.000 0.992 10 D CA 1.356 55.349 54.000 -0.011 0.000 0.833 10 D CB -0.453 40.355 40.800 0.013 0.000 0.954 10 D HN 0.490 nan 8.370 nan 0.000 0.455 11 Y N 0.963 121.292 120.300 0.049 0.000 2.314 11 Y HA 0.020 4.570 4.550 -0.001 0.000 0.293 11 Y C 2.134 178.116 175.900 0.137 0.000 1.129 11 Y CA 1.039 59.208 58.100 0.114 0.000 1.201 11 Y CB -0.396 38.197 38.460 0.222 0.000 0.999 11 Y HN -0.052 nan 8.280 nan 0.000 0.541 12 A N -0.728 122.177 122.820 0.141 0.000 1.933 12 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 12 A C 2.333 179.938 177.584 0.034 0.000 1.175 12 A CA 1.888 54.028 52.037 0.171 0.000 0.628 12 A CB -1.246 18.007 19.000 0.422 0.000 0.814 12 A HN 0.289 nan 8.150 nan 0.000 0.444 13 V N -0.401 119.507 119.914 -0.010 0.000 2.295 13 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 13 V C 2.736 178.769 176.094 -0.102 0.000 1.049 13 V CA 2.511 64.782 62.300 -0.048 0.000 1.024 13 V CB -1.309 30.478 31.823 -0.060 0.000 0.648 13 V HN 0.591 nan 8.190 nan 0.000 0.447 14 T N 0.291 114.783 114.554 -0.104 0.000 2.684 14 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 14 T C 1.881 176.486 174.700 -0.159 0.000 1.036 14 T CA 1.473 63.500 62.100 -0.120 0.000 1.148 14 T CB -0.320 68.505 68.868 -0.071 0.000 0.863 14 T HN 0.141 nan 8.240 nan 0.000 0.436 15 L N 1.201 122.283 121.223 -0.235 0.000 2.017 15 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 15 L C 2.811 179.628 176.870 -0.089 0.000 1.073 15 L CA 1.710 56.424 54.840 -0.210 0.000 0.745 15 L CB -1.476 40.401 42.059 -0.303 0.000 0.894 15 L HN 0.247 nan 8.230 nan 0.000 0.432 16 A N -0.978 121.811 122.820 -0.052 0.000 1.908 16 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 16 A C 2.554 180.116 177.584 -0.037 0.000 1.181 16 A CA 1.965 54.010 52.037 0.014 0.000 0.627 16 A CB -0.545 18.479 19.000 0.041 0.000 0.818 16 A HN 0.367 nan 8.150 nan 0.000 0.445 17 R N -0.264 120.112 120.500 -0.207 0.000 2.075 17 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 17 R C 2.606 178.881 176.300 -0.041 0.000 1.126 17 R CA 1.674 57.607 56.100 -0.279 0.000 0.963 17 R CB -0.266 29.851 30.300 -0.305 0.000 0.858 17 R HN 0.871 nan 8.270 nan 0.000 0.435 18 Q N -0.754 119.023 119.800 -0.038 0.000 2.245 18 Q HA -0.017 4.322 4.340 -0.001 0.000 0.201 18 Q C 1.694 177.709 176.000 0.025 0.000 0.955 18 Q CA 1.294 57.095 55.803 -0.003 0.000 0.870 18 Q CB -0.014 28.711 28.738 -0.021 0.000 0.945 18 Q HN 0.281 nan 8.270 nan 0.000 0.461 19 A N 1.745 124.584 122.820 0.030 0.000 1.929 19 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 19 A C 2.374 180.013 177.584 0.092 0.000 1.176 19 A CA 1.245 53.305 52.037 0.039 0.000 0.628 19 A CB -1.104 17.912 19.000 0.027 0.000 0.816 19 A HN 0.558 nan 8.150 nan 0.000 0.444 20 G N -0.127 108.792 108.800 0.198 0.000 2.440 20 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 20 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 20 G C 1.409 176.430 174.900 0.202 0.000 1.154 20 G CA 1.013 46.303 45.100 0.317 0.000 0.767 20 G HN 0.662 nan 8.290 nan 0.000 0.552 21 E N -0.000 120.300 120.200 0.168 0.000 2.072 21 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 21 E C 2.754 179.399 176.600 0.075 0.000 0.985 21 E CA 0.898 57.362 56.400 0.107 0.000 0.801 21 E CB -0.160 29.584 29.700 0.074 0.000 0.750 21 E HN 0.320 nan 8.360 nan 0.000 0.452 22 V N 1.274 121.224 119.914 0.059 0.000 2.295 22 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 22 V C 2.432 178.566 176.094 0.067 0.000 1.049 22 V CA 1.391 63.718 62.300 0.045 0.000 1.024 22 V CB -0.438 31.395 31.823 0.018 0.000 0.648 22 V HN 0.115 nan 8.190 nan 0.000 0.447 23 V N -1.292 118.659 119.914 0.062 0.000 2.287 23 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 23 V C 2.541 178.758 176.094 0.203 0.000 1.053 23 V CA 2.302 64.664 62.300 0.103 0.000 1.027 23 V CB -0.780 31.058 31.823 0.024 0.000 0.646 23 V HN 0.706 nan 8.190 nan 0.000 0.447 24 C N -0.125 119.246 119.300 0.118 0.000 2.413 24 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 24 C C 2.861 177.892 174.990 0.067 0.000 1.265 24 C CA 1.872 60.938 59.018 0.080 0.000 1.752 24 C CB -0.725 27.047 27.740 0.054 0.000 1.998 24 C HN 0.763 nan 8.230 nan 0.000 0.489 25 E N 0.244 120.487 120.200 0.072 0.000 2.033 25 E HA -0.058 4.291 4.350 -0.001 0.000 0.189 25 E C 2.188 178.823 176.600 0.059 0.000 0.979 25 E CA 1.170 57.600 56.400 0.050 0.000 0.802 25 E CB -0.318 29.408 29.700 0.043 0.000 0.763 25 E HN 0.529 nan 8.360 nan 0.000 0.449 26 A N 1.412 124.297 122.820 0.109 0.000 1.986 26 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 26 A C 2.285 179.911 177.584 0.071 0.000 1.171 26 A CA 1.408 53.533 52.037 0.146 0.000 0.640 26 A CB -0.826 18.340 19.000 0.277 0.000 0.811 26 A HN 0.543 nan 8.150 nan 0.000 0.451 27 I N -0.169 120.433 120.570 0.053 0.000 2.567 27 I HA -0.244 3.925 4.170 -0.001 0.000 0.257 27 I C 2.073 178.083 176.117 -0.179 0.000 1.184 27 I CA 1.920 63.098 61.300 -0.203 0.000 1.451 27 I CB -0.054 37.876 38.000 -0.116 0.000 1.089 27 I HN 0.528 nan 8.210 nan 0.000 0.441 28 K N -0.581 119.768 120.400 -0.085 0.000 2.374 28 K HA 0.153 4.472 4.320 -0.001 0.000 0.196 28 K C 0.210 176.772 176.600 -0.064 0.000 1.023 28 K CA -0.193 56.049 56.287 -0.075 0.000 1.103 28 K CB -0.159 32.313 32.500 -0.046 0.000 0.848 28 K HN 0.342 nan 8.250 nan 0.000 0.528 29 N N 1.897 120.561 118.700 -0.059 0.000 2.478 29 N HA 0.014 4.753 4.740 -0.001 0.000 0.275 29 N C -0.922 174.552 175.510 -0.059 0.000 1.221 29 N CA -0.920 52.106 53.050 -0.041 0.000 0.979 29 N CB 0.847 39.328 38.487 -0.011 0.000 1.202 29 N HN 0.190 nan 8.380 nan 0.000 0.564 30 E N 1.225 121.401 120.200 -0.040 0.000 2.373 30 E HA 0.114 4.463 4.350 -0.001 0.000 0.267 30 E C -1.066 175.516 176.600 -0.031 0.000 1.032 30 E CA 0.247 56.621 56.400 -0.043 0.000 0.889 30 E CB 0.701 30.383 29.700 -0.031 0.000 0.984 30 E HN 0.374 nan 8.360 nan 0.000 0.425 31 M N 2.861 122.437 119.600 -0.040 0.000 2.662 31 M HA 0.291 4.771 4.480 -0.001 0.000 0.310 31 M C -0.446 175.852 176.300 -0.002 0.000 1.204 31 M CA -0.622 54.674 55.300 -0.007 0.000 0.891 31 M CB 2.108 34.698 32.600 -0.016 0.000 1.732 31 M HN 0.441 nan 8.290 nan 0.000 0.467 32 N N 0.777 119.490 118.700 0.023 0.000 2.558 32 N HA 0.352 5.091 4.740 -0.001 0.000 0.233 32 N C -1.480 174.046 175.510 0.026 0.000 1.038 32 N CA -0.382 52.678 53.050 0.016 0.000 0.934 32 N CB 0.982 39.480 38.487 0.017 0.000 1.175 32 N HN 0.251 nan 8.380 nan 0.000 0.512 33 V N 4.150 124.072 119.914 0.014 0.000 2.364 33 V HA 0.306 4.425 4.120 -0.001 0.000 0.272 33 V C 0.309 176.413 176.094 0.016 0.000 1.036 33 V CA -0.203 62.109 62.300 0.021 0.000 0.880 33 V CB 0.774 32.599 31.823 0.002 0.000 0.991 33 V HN 0.620 nan 8.190 nan 0.000 0.460 34 M N 5.037 124.650 119.600 0.021 0.000 2.654 34 M HA 0.631 5.110 4.480 -0.001 0.000 0.310 34 M C -0.783 175.529 176.300 0.020 0.000 1.211 34 M CA -0.534 54.775 55.300 0.015 0.000 0.947 34 M CB 1.952 34.558 32.600 0.009 0.000 1.647 34 M HN 0.354 nan 8.290 nan 0.000 0.481 35 L N 0.862 122.095 121.223 0.016 0.000 2.334 35 L HA 0.489 4.829 4.340 -0.001 0.000 0.276 35 L C 0.235 177.114 176.870 0.015 0.000 1.014 35 L CA -0.650 54.202 54.840 0.020 0.000 0.815 35 L CB 1.760 43.830 42.059 0.019 0.000 1.268 35 L HN 0.762 nan 8.230 nan 0.000 0.428 36 K N 0.602 121.013 120.400 0.019 0.000 3.623 36 K HA 0.127 4.447 4.320 -0.001 0.000 0.187 36 K C 1.433 178.046 176.600 0.022 0.000 1.136 36 K CA 0.653 56.949 56.287 0.015 0.000 1.555 36 K CB -0.134 32.373 32.500 0.012 0.000 2.144 36 K HN 0.642 nan 8.250 nan 0.000 0.483 37 S N 0.583 116.302 115.700 0.032 0.000 2.593 37 S HA 0.040 4.509 4.470 -0.001 0.000 0.217 37 S C 0.429 175.049 174.600 0.034 0.000 0.966 37 S CA 0.108 58.329 58.200 0.034 0.000 0.914 37 S CB -0.294 62.934 63.200 0.046 0.000 0.776 37 S HN 0.421 nan 8.310 nan 0.000 0.523 38 S N -0.822 114.898 115.700 0.034 0.000 2.643 38 S HA 0.474 4.943 4.470 -0.001 0.000 0.266 38 S C -3.089 171.529 174.600 0.031 0.000 1.130 38 S CA -0.943 57.276 58.200 0.031 0.000 0.817 38 S CB 0.578 63.798 63.200 0.033 0.000 1.107 38 S HN -0.026 nan 8.310 nan 0.000 0.471 39 P HA 0.009 nan 4.420 nan 0.000 0.222 39 P C 1.304 178.627 177.300 0.037 0.000 1.147 39 P CA 1.445 64.563 63.100 0.029 0.000 0.790 39 P CB -0.210 31.505 31.700 0.024 0.000 0.780 40 V N -4.767 115.171 119.914 0.039 0.000 3.578 40 V HA 0.274 4.394 4.120 -0.001 0.000 0.290 40 V C 0.304 176.432 176.094 0.056 0.000 1.376 40 V CA 0.001 62.329 62.300 0.047 0.000 1.083 40 V CB -0.645 31.199 31.823 0.036 0.000 0.911 40 V HN -0.128 nan 8.190 nan 0.000 0.433 41 D N 1.876 122.309 120.400 0.054 0.000 2.485 41 D HA 0.435 5.075 4.640 -0.001 0.000 0.221 41 D C -0.131 176.201 176.300 0.054 0.000 1.112 41 D CA -0.205 53.832 54.000 0.061 0.000 0.911 41 D CB 0.254 41.090 40.800 0.061 0.000 1.019 41 D HN 0.468 nan 8.370 nan 0.000 0.516 42 L N 2.093 123.354 121.223 0.064 0.000 2.399 42 L HA 0.732 5.071 4.340 -0.001 0.000 0.265 42 L C -0.043 176.858 176.870 0.050 0.000 1.089 42 L CA -1.148 53.729 54.840 0.061 0.000 0.802 42 L CB 1.656 43.766 42.059 0.085 0.000 1.180 42 L HN 0.063 nan 8.230 nan 0.000 0.454 43 V N 0.385 120.324 119.914 0.042 0.000 3.048 43 V HA 0.612 4.731 4.120 -0.001 0.000 0.303 43 V C -0.474 175.644 176.094 0.040 0.000 1.214 43 V CA -0.121 62.193 62.300 0.023 0.000 0.984 43 V CB 2.758 34.574 31.823 -0.011 0.000 1.054 43 V HN 0.995 nan 8.190 nan 0.000 0.430 44 T N 2.555 117.135 114.554 0.043 0.000 2.930 44 T HA 0.744 5.094 4.350 -0.001 0.000 0.290 44 T C 0.983 175.697 174.700 0.023 0.000 1.052 44 T CA 0.057 62.202 62.100 0.075 0.000 1.017 44 T CB 1.953 70.952 68.868 0.218 0.000 1.137 44 T HN 1.350 nan 8.240 nan 0.000 0.511 45 A N 0.798 123.639 122.820 0.035 0.000 2.067 45 A HA 0.086 4.405 4.320 -0.001 0.000 0.219 45 A C 2.213 179.789 177.584 -0.015 0.000 1.158 45 A CA 1.829 53.869 52.037 0.005 0.000 0.661 45 A CB -1.542 17.466 19.000 0.013 0.000 0.801 45 A HN 0.930 nan 8.150 nan 0.000 0.452 46 T N 0.365 114.918 114.554 -0.002 0.000 2.821 46 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 46 T C 1.335 175.934 174.700 -0.169 0.000 1.046 46 T CA 1.662 63.715 62.100 -0.077 0.000 1.139 46 T CB -0.429 68.380 68.868 -0.097 0.000 0.871 46 T HN 0.605 nan 8.240 nan 0.000 0.454 47 D N 1.407 121.696 120.400 -0.186 0.000 2.092 47 D HA -0.117 4.523 4.640 -0.001 0.000 0.193 47 D C 2.448 178.663 176.300 -0.141 0.000 0.994 47 D CA 1.133 55.019 54.000 -0.190 0.000 0.828 47 D CB -0.190 40.517 40.800 -0.155 0.000 0.963 47 D HN 0.465 nan 8.370 nan 0.000 0.450 48 Q N 0.230 119.965 119.800 -0.108 0.000 2.030 48 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 48 Q C 2.145 178.092 176.000 -0.089 0.000 0.986 48 Q CA 1.660 57.406 55.803 -0.095 0.000 0.843 48 Q CB -0.265 28.430 28.738 -0.072 0.000 0.904 48 Q HN 0.337 nan 8.270 nan 0.000 0.420 49 K N 0.226 120.580 120.400 -0.076 0.000 2.097 49 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 49 K C 1.861 178.415 176.600 -0.076 0.000 1.050 49 K CA 1.309 57.556 56.287 -0.067 0.000 0.938 49 K CB -0.365 32.108 32.500 -0.046 0.000 0.718 49 K HN -0.046 nan 8.250 nan 0.000 0.442 50 V N 1.842 121.703 119.914 -0.087 0.000 2.358 50 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 50 V C 2.566 178.605 176.094 -0.091 0.000 1.047 50 V CA 2.197 64.447 62.300 -0.083 0.000 1.035 50 V CB -0.520 31.247 31.823 -0.094 0.000 0.658 50 V HN 0.531 nan 8.190 nan 0.000 0.452 51 E N 0.173 120.308 120.200 -0.108 0.000 2.072 51 E HA -0.255 4.095 4.350 -0.001 0.000 0.191 51 E C 2.270 178.785 176.600 -0.141 0.000 0.985 51 E CA 1.339 57.666 56.400 -0.121 0.000 0.801 51 E CB -0.036 29.580 29.700 -0.140 0.000 0.750 51 E HN 0.535 nan 8.360 nan 0.000 0.452 52 K N 0.307 120.630 120.400 -0.129 0.000 2.063 52 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 52 K C 2.276 178.796 176.600 -0.133 0.000 1.048 52 K CA 1.803 58.011 56.287 -0.132 0.000 0.928 52 K CB -0.218 32.223 32.500 -0.099 0.000 0.713 52 K HN 0.269 nan 8.250 nan 0.000 0.442 53 M N 0.880 120.416 119.600 -0.107 0.000 2.117 53 M HA -0.197 4.282 4.480 -0.001 0.000 0.262 53 M C 1.782 178.012 176.300 -0.117 0.000 1.065 53 M CA 1.653 56.897 55.300 -0.094 0.000 1.114 53 M CB -0.145 32.412 32.600 -0.070 0.000 1.361 53 M HN 0.151 nan 8.290 nan 0.000 0.408 54 L N 0.444 121.591 121.223 -0.127 0.000 1.976 54 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 54 L C 2.542 179.278 176.870 -0.224 0.000 1.071 54 L CA 1.503 56.259 54.840 -0.140 0.000 0.746 54 L CB -0.699 41.308 42.059 -0.088 0.000 0.890 54 L HN 0.355 nan 8.230 nan 0.000 0.432 55 I N -0.326 120.046 120.570 -0.330 0.000 2.179 55 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 55 I C 2.831 178.671 176.117 -0.462 0.000 1.088 55 I CA 1.628 62.536 61.300 -0.653 0.000 1.357 55 I CB -0.295 37.244 38.000 -0.769 0.000 1.051 55 I HN 0.360 nan 8.210 nan 0.000 0.409 56 S N -0.242 115.297 115.700 -0.269 0.000 2.402 56 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 56 S C 2.028 176.569 174.600 -0.098 0.000 1.021 56 S CA 1.400 59.505 58.200 -0.158 0.000 0.974 56 S CB -0.376 62.754 63.200 -0.117 0.000 0.800 56 S HN 0.341 nan 8.310 nan 0.000 0.484 57 S N 1.800 117.447 115.700 -0.088 0.000 2.406 57 S HA 0.177 4.647 4.470 -0.001 0.000 0.228 57 S C 1.732 176.377 174.600 0.076 0.000 1.020 57 S CA 1.158 59.358 58.200 -0.000 0.000 0.965 57 S CB -0.441 62.755 63.200 -0.007 0.000 0.798 57 S HN 0.547 nan 8.310 nan 0.000 0.488 58 I N 1.343 121.913 120.570 -0.001 0.000 2.193 58 I HA -0.122 4.047 4.170 -0.001 0.000 0.240 58 I C 2.505 178.720 176.117 0.163 0.000 1.084 58 I CA 1.013 62.355 61.300 0.070 0.000 1.365 58 I CB -0.286 37.604 38.000 -0.182 0.000 1.064 58 I HN 0.131 nan 8.210 nan 0.000 0.410 59 K N 0.627 121.149 120.400 0.203 0.000 2.173 59 K HA -0.269 4.051 4.320 -0.001 0.000 0.207 59 K C 2.040 178.684 176.600 0.073 0.000 1.046 59 K CA 1.670 58.098 56.287 0.234 0.000 0.929 59 K CB -0.134 32.443 32.500 0.128 0.000 0.720 59 K HN 0.374 nan 8.250 nan 0.000 0.453 60 E N 0.319 120.517 120.200 -0.002 0.000 2.047 60 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 60 E C 1.799 178.294 176.600 -0.175 0.000 0.987 60 E CA 1.189 57.548 56.400 -0.067 0.000 0.799 60 E CB 0.231 29.893 29.700 -0.063 0.000 0.752 60 E HN 0.192 nan 8.360 nan 0.000 0.449 61 K N -0.613 119.590 120.400 -0.328 0.000 2.186 61 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 61 K C -0.071 176.021 176.600 -0.847 0.000 1.052 61 K CA 0.628 56.476 56.287 -0.732 0.000 0.965 61 K CB 0.359 32.096 32.500 -1.273 0.000 0.746 61 K HN 0.113 nan 8.250 nan 0.000 0.457 62 Y N -0.292 119.943 120.300 -0.108 0.000 2.584 62 Y HA 0.251 4.800 4.550 -0.001 0.000 0.358 62 Y C -2.247 173.600 175.900 -0.088 0.000 1.028 62 Y CA -2.688 55.283 58.100 -0.214 0.000 1.148 62 Y CB 0.972 39.073 38.460 -0.598 0.000 1.126 62 Y HN -0.017 nan 8.280 nan 0.000 0.658 63 P HA -0.177 nan 4.420 nan 0.000 0.218 63 P C 1.372 178.774 177.300 0.170 0.000 1.146 63 P CA 1.908 65.082 63.100 0.124 0.000 0.813 63 P CB 0.310 32.057 31.700 0.078 0.000 0.778 64 S N -3.173 112.651 115.700 0.206 0.000 2.605 64 S HA 0.037 4.506 4.470 -0.001 0.000 0.217 64 S C 0.600 175.392 174.600 0.319 0.000 0.958 64 S CA -0.376 57.968 58.200 0.241 0.000 0.919 64 S CB -1.122 62.222 63.200 0.241 0.000 0.780 64 S HN 0.256 nan 8.310 nan 0.000 0.507 65 H N 0.922 120.073 119.070 0.136 0.000 2.508 65 H HA 0.480 5.035 4.556 -0.001 0.000 0.358 65 H C -0.095 175.093 175.328 -0.232 0.000 1.212 65 H CA -0.679 55.393 56.048 0.040 0.000 1.356 65 H CB 1.088 31.016 29.762 0.278 0.000 1.525 65 H HN 0.196 nan 8.280 nan 0.000 0.578 66 S N 0.796 116.395 115.700 -0.169 0.000 2.690 66 S HA 0.457 4.927 4.470 -0.001 0.000 0.291 66 S C -1.059 173.274 174.600 -0.445 0.000 1.138 66 S CA -0.685 57.374 58.200 -0.236 0.000 1.013 66 S CB 0.710 63.851 63.200 -0.097 0.000 1.053 66 S HN 0.320 nan 8.310 nan 0.000 0.539 67 F N 0.741 120.804 119.950 0.190 0.000 2.569 67 F HA 0.573 5.099 4.527 -0.001 0.000 0.312 67 F C -0.432 175.444 175.800 0.126 0.000 1.109 67 F CA -0.724 57.388 58.000 0.187 0.000 0.919 67 F CB 1.124 40.208 39.000 0.139 0.000 1.211 67 F HN 0.261 nan 8.300 nan 0.000 0.446 68 I N 2.486 123.255 120.570 0.332 0.000 2.466 68 I HA 0.582 4.751 4.170 -0.001 0.000 0.279 68 I C -0.061 176.198 176.117 0.237 0.000 1.033 68 I CA -0.392 61.065 61.300 0.261 0.000 1.123 68 I CB 1.531 39.687 38.000 0.260 0.000 1.237 68 I HN 0.748 nan 8.210 nan 0.000 0.460 69 G N 3.429 112.275 108.800 0.078 0.000 2.513 69 G HA2 0.290 4.249 3.960 -0.001 0.000 0.317 69 G HA3 0.290 4.249 3.960 -0.001 0.000 0.317 69 G C 0.347 174.967 174.900 -0.467 0.000 1.277 69 G CA -0.339 44.702 45.100 -0.099 0.000 0.955 69 G HN 0.710 nan 8.290 nan 0.000 0.484 70 E N 0.883 120.534 120.200 -0.915 0.000 2.048 70 E HA -0.225 4.124 4.350 -0.001 0.000 0.202 70 E C 1.707 177.842 176.600 -0.776 0.000 1.021 70 E CA 1.815 57.286 56.400 -1.548 0.000 0.825 70 E CB 0.131 28.962 29.700 -1.447 0.000 0.756 70 E HN 0.497 nan 8.360 nan 0.000 0.454 71 E N 0.172 120.092 120.200 -0.467 0.000 2.204 71 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 71 E C 2.244 178.716 176.600 -0.214 0.000 0.989 71 E CA 0.847 57.082 56.400 -0.277 0.000 0.824 71 E CB -0.152 29.427 29.700 -0.203 0.000 0.756 71 E HN 0.184 nan 8.360 nan 0.000 0.477 72 S N 0.643 116.216 115.700 -0.212 0.000 2.371 72 S HA -0.070 4.400 4.470 -0.001 0.000 0.224 72 S C 2.284 176.821 174.600 -0.105 0.000 1.029 72 S CA 0.796 58.918 58.200 -0.129 0.000 0.978 72 S CB -0.183 62.961 63.200 -0.094 0.000 0.833 72 S HN 0.048 nan 8.310 nan 0.000 0.466 73 V N 2.362 122.186 119.914 -0.151 0.000 2.343 73 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 73 V C 2.695 178.747 176.094 -0.070 0.000 1.051 73 V CA 1.690 63.946 62.300 -0.074 0.000 1.036 73 V CB -1.254 30.546 31.823 -0.039 0.000 0.654 73 V HN 0.539 nan 8.190 nan 0.000 0.451 74 A N -0.025 122.711 122.820 -0.139 0.000 1.948 74 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 74 A C 2.218 179.767 177.584 -0.057 0.000 1.177 74 A CA 2.171 54.152 52.037 -0.094 0.000 0.636 74 A CB -0.624 18.299 19.000 -0.129 0.000 0.815 74 A HN 0.648 nan 8.150 nan 0.000 0.449 75 A N -2.584 120.198 122.820 -0.063 0.000 2.238 75 A HA 0.436 4.756 4.320 -0.001 0.000 0.208 75 A C 1.710 179.281 177.584 -0.022 0.000 1.177 75 A CA 1.261 53.273 52.037 -0.042 0.000 0.804 75 A CB -0.572 18.398 19.000 -0.050 0.000 0.823 75 A HN 1.773 nan 8.150 nan 0.000 0.482 76 G N -1.121 107.671 108.800 -0.013 0.000 2.428 76 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.199 76 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.199 76 G C -0.124 174.785 174.900 0.015 0.000 1.005 76 G CA -0.110 44.993 45.100 0.004 0.000 0.671 76 G HN 0.311 nan 8.290 nan 0.000 0.485 77 E N 1.840 122.047 120.200 0.011 0.000 2.465 77 E HA 0.269 4.619 4.350 -0.001 0.000 0.260 77 E C 0.682 177.312 176.600 0.049 0.000 0.980 77 E CA 0.223 56.643 56.400 0.033 0.000 0.927 77 E CB 0.824 30.545 29.700 0.035 0.000 0.934 77 E HN 0.332 nan 8.360 nan 0.000 0.459 78 K N 0.745 121.181 120.400 0.060 0.000 2.117 78 K HA 0.254 4.573 4.320 -0.001 0.000 0.240 78 K C -0.184 176.476 176.600 0.100 0.000 1.031 78 K CA -0.283 56.047 56.287 0.072 0.000 0.909 78 K CB 0.689 33.222 32.500 0.055 0.000 1.097 78 K HN 0.457 nan 8.250 nan 0.000 0.492 79 S N 1.393 117.157 115.700 0.107 0.000 2.130 79 S HA 0.317 4.786 4.470 -0.001 0.000 0.165 79 S C -0.279 174.362 174.600 0.068 0.000 1.677 79 S CA -0.824 57.453 58.200 0.128 0.000 1.227 79 S CB -0.117 63.212 63.200 0.214 0.000 1.115 79 S HN 0.389 nan 8.310 nan 0.000 0.452 80 I N 2.701 123.300 120.570 0.049 0.000 2.354 80 I HA 0.541 4.710 4.170 -0.001 0.000 0.292 80 I C -0.839 175.277 176.117 -0.002 0.000 0.989 80 I CA -1.394 59.915 61.300 0.016 0.000 1.188 80 I CB 1.473 39.482 38.000 0.015 0.000 1.342 80 I HN 0.620 nan 8.210 nan 0.000 0.457 81 L N 8.722 129.927 121.223 -0.029 0.000 2.272 81 L HA 0.635 4.975 4.340 -0.001 0.000 0.289 81 L C 0.179 177.006 176.870 -0.072 0.000 1.032 81 L CA 0.207 55.012 54.840 -0.059 0.000 0.810 81 L CB 1.023 43.034 42.059 -0.080 0.000 1.205 81 L HN 0.806 nan 8.230 nan 0.000 0.422 82 T N -0.458 114.046 114.554 -0.082 0.000 2.922 82 T HA 0.372 4.722 4.350 -0.001 0.000 0.281 82 T C 0.573 175.201 174.700 -0.119 0.000 1.005 82 T CA -0.584 61.467 62.100 -0.082 0.000 0.982 82 T CB 0.999 69.833 68.868 -0.057 0.000 1.158 82 T HN 0.539 nan 8.240 nan 0.000 0.566 83 D N 0.155 120.493 120.400 -0.103 0.000 2.312 83 D HA 0.027 4.667 4.640 -0.001 0.000 0.211 83 D C 0.662 176.865 176.300 -0.161 0.000 0.964 83 D CA 0.555 54.482 54.000 -0.122 0.000 0.877 83 D CB -0.411 40.344 40.800 -0.074 0.000 0.924 83 D HN 0.527 nan 8.370 nan 0.000 0.515 84 N N 1.158 119.772 118.700 -0.144 0.000 2.395 84 N HA 0.008 4.748 4.740 -0.001 0.000 0.246 84 N C -2.634 172.671 175.510 -0.342 0.000 1.246 84 N CA -0.914 52.035 53.050 -0.168 0.000 0.879 84 N CB 0.694 39.121 38.487 -0.099 0.000 1.098 84 N HN -0.185 nan 8.380 nan 0.000 0.444 85 P HA 0.054 nan 4.420 nan 0.000 0.261 85 P C -1.167 175.675 177.300 -0.764 0.000 1.203 85 P CA 0.402 62.955 63.100 -0.912 0.000 0.767 85 P CB 0.483 31.569 31.700 -1.023 0.000 0.785 86 T N 3.779 117.787 114.554 -0.910 0.000 2.861 86 T HA 0.384 4.734 4.350 -0.001 0.000 0.287 86 T C -1.036 173.349 174.700 -0.525 0.000 1.003 86 T CA -0.354 61.445 62.100 -0.503 0.000 0.977 86 T CB 0.653 69.330 68.868 -0.319 0.000 0.996 86 T HN 0.176 nan 8.240 nan 0.000 0.448 87 W N 3.011 124.202 121.300 -0.181 0.000 2.335 87 W HA 0.630 5.290 4.660 -0.001 0.000 0.307 87 W C -0.326 176.276 176.519 0.137 0.000 1.117 87 W CA -0.955 56.448 57.345 0.096 0.000 1.228 87 W CB 0.321 29.999 29.460 0.363 0.000 1.240 87 W HN 0.395 nan 8.180 nan 0.000 0.468 88 I N 5.793 126.530 120.570 0.278 0.000 2.354 88 I HA 0.402 4.571 4.170 -0.001 0.000 0.286 88 I C -0.321 175.978 176.117 0.303 0.000 1.007 88 I CA -0.690 60.767 61.300 0.261 0.000 1.167 88 I CB 0.453 38.545 38.000 0.154 0.000 1.320 88 I HN 0.226 nan 8.210 nan 0.000 0.458 89 I N 4.773 125.527 120.570 0.307 0.000 2.545 89 I HA 0.341 4.510 4.170 -0.001 0.000 0.292 89 I C -0.885 175.332 176.117 0.167 0.000 1.040 89 I CA -0.572 60.872 61.300 0.240 0.000 1.068 89 I CB 2.468 40.583 38.000 0.192 0.000 1.251 89 I HN 0.456 nan 8.210 nan 0.000 0.424 90 D N 8.107 128.610 120.400 0.172 0.000 2.414 90 D HA 0.307 4.946 4.640 -0.001 0.000 0.232 90 D C -1.771 174.550 176.300 0.035 0.000 1.070 90 D CA -2.276 51.775 54.000 0.085 0.000 0.839 90 D CB 2.262 43.199 40.800 0.229 0.000 1.079 90 D HN 0.157 nan 8.370 nan 0.000 0.521 91 P HA -0.017 nan 4.420 nan 0.000 0.217 91 P C 0.312 177.574 177.300 -0.063 0.000 1.150 91 P CA 0.831 63.898 63.100 -0.055 0.000 0.832 91 P CB 0.718 32.352 31.700 -0.110 0.000 0.787 92 I N -0.102 120.421 120.570 -0.079 0.000 2.517 92 I HA 0.233 4.402 4.170 -0.001 0.000 0.280 92 I C -0.710 175.412 176.117 0.008 0.000 1.061 92 I CA -0.789 60.460 61.300 -0.086 0.000 1.091 92 I CB 1.692 39.536 38.000 -0.260 0.000 1.205 92 I HN -0.255 nan 8.210 nan 0.000 0.459 93 D N 5.118 125.557 120.400 0.065 0.000 2.316 93 D HA 0.515 5.154 4.640 -0.001 0.000 0.245 93 D C 0.790 177.160 176.300 0.117 0.000 1.171 93 D CA 0.652 54.720 54.000 0.113 0.000 0.856 93 D CB 0.880 41.753 40.800 0.122 0.000 1.090 93 D HN 0.807 nan 8.370 nan 0.000 0.476 94 G N 2.639 111.519 108.800 0.133 0.000 2.309 94 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.183 94 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.183 94 G C 1.060 176.070 174.900 0.184 0.000 1.063 94 G CA 0.097 45.294 45.100 0.162 0.000 0.768 94 G HN 0.527 nan 8.290 nan 0.000 0.490 95 T N 0.422 115.064 114.554 0.147 0.000 2.720 95 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 95 T C 2.664 177.513 174.700 0.247 0.000 1.037 95 T CA 2.358 64.559 62.100 0.169 0.000 1.144 95 T CB -0.252 68.675 68.868 0.098 0.000 0.864 95 T HN 0.501 nan 8.240 nan 0.000 0.444 96 T N 2.346 117.015 114.554 0.192 0.000 2.759 96 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 96 T C 2.034 176.885 174.700 0.251 0.000 1.042 96 T CA 1.074 63.296 62.100 0.203 0.000 1.140 96 T CB -0.397 68.542 68.868 0.118 0.000 0.864 96 T HN 0.292 nan 8.240 nan 0.000 0.455 97 N N 0.789 119.626 118.700 0.227 0.000 2.084 97 N HA -0.040 4.700 4.740 -0.001 0.000 0.190 97 N C 1.470 177.155 175.510 0.293 0.000 1.030 97 N CA 0.833 54.053 53.050 0.283 0.000 0.849 97 N CB -0.658 38.038 38.487 0.349 0.000 1.012 97 N HN 0.386 nan 8.380 nan 0.000 0.423 98 F N 1.534 121.569 119.950 0.142 0.000 2.091 98 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 98 F C 2.109 177.951 175.800 0.070 0.000 1.103 98 F CA 1.083 59.135 58.000 0.086 0.000 1.228 98 F CB -0.347 38.690 39.000 0.060 0.000 0.984 98 F HN -0.186 nan 8.300 nan 0.000 0.477 99 V N -0.166 119.795 119.914 0.079 0.000 2.407 99 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 99 V C 2.134 178.092 176.094 -0.226 0.000 1.055 99 V CA 2.170 64.414 62.300 -0.094 0.000 1.049 99 V CB -0.839 30.999 31.823 0.025 0.000 0.662 99 V HN 0.452 nan 8.190 nan 0.000 0.455 100 H N -0.232 118.818 119.070 -0.034 0.000 2.553 100 H HA 0.225 4.780 4.556 -0.001 0.000 0.265 100 H C 0.850 176.170 175.328 -0.014 0.000 0.964 100 H CA 0.171 56.215 56.048 -0.006 0.000 1.156 100 H CB 0.275 30.066 29.762 0.048 0.000 1.411 100 H HN 0.389 nan 8.280 nan 0.000 0.558 101 R N -0.928 119.575 120.500 0.005 0.000 3.774 101 R HA -0.178 4.161 4.340 -0.001 0.000 0.320 101 R C -0.549 175.767 176.300 0.026 0.000 1.175 101 R CA 0.211 56.277 56.100 -0.056 0.000 0.849 101 R CB -2.560 27.685 30.300 -0.091 0.000 1.365 101 R HN 0.092 nan 8.270 nan 0.000 0.502 102 F N 4.079 124.016 119.950 -0.022 0.000 2.472 102 F HA 0.177 4.704 4.527 -0.001 0.000 0.364 102 F C -1.024 174.685 175.800 -0.151 0.000 1.090 102 F CA -2.130 55.848 58.000 -0.037 0.000 1.188 102 F CB 0.743 39.769 39.000 0.043 0.000 1.105 102 F HN -0.124 nan 8.300 nan 0.000 0.536 103 P HA -0.049 nan 4.420 nan 0.000 0.271 103 P C -0.996 175.633 177.300 -1.118 0.000 1.535 103 P CA 0.581 63.214 63.100 -0.777 0.000 0.820 103 P CB -0.665 30.567 31.700 -0.780 0.000 1.606 104 F N 1.118 121.100 119.950 0.054 0.000 2.532 104 F HA 0.285 4.811 4.527 -0.001 0.000 0.365 104 F C 0.373 176.249 175.800 0.127 0.000 1.112 104 F CA -1.459 56.594 58.000 0.089 0.000 1.082 104 F CB 1.572 40.653 39.000 0.134 0.000 1.319 104 F HN -0.222 nan 8.300 nan 0.000 0.457 105 V N 0.087 120.105 119.914 0.174 0.000 2.760 105 V HA 1.028 5.147 4.120 -0.001 0.000 0.309 105 V C -0.883 175.269 176.094 0.096 0.000 1.077 105 V CA -1.019 61.378 62.300 0.162 0.000 0.910 105 V CB 1.351 33.295 31.823 0.203 0.000 1.008 105 V HN 0.770 nan 8.190 nan 0.000 0.424 106 A N 3.311 126.186 122.820 0.092 0.000 2.454 106 A HA 0.918 5.238 4.320 -0.001 0.000 0.302 106 A C -0.879 176.756 177.584 0.085 0.000 1.079 106 A CA -0.790 51.294 52.037 0.079 0.000 0.731 106 A CB 2.201 21.264 19.000 0.105 0.000 1.299 106 A HN 1.476 nan 8.150 nan 0.000 0.413 107 V N 1.550 121.536 119.914 0.121 0.000 2.383 107 V HA 0.576 4.696 4.120 -0.001 0.000 0.275 107 V C 0.434 176.634 176.094 0.177 0.000 1.036 107 V CA -0.166 62.218 62.300 0.140 0.000 0.889 107 V CB 1.177 33.107 31.823 0.178 0.000 0.985 107 V HN 0.854 nan 8.190 nan 0.000 0.459 108 S N 6.249 122.046 115.700 0.162 0.000 2.552 108 S HA 0.757 5.226 4.470 -0.001 0.000 0.314 108 S C -0.871 173.856 174.600 0.211 0.000 1.099 108 S CA -0.515 57.794 58.200 0.181 0.000 1.070 108 S CB 0.558 63.856 63.200 0.162 0.000 0.998 108 S HN 0.552 nan 8.310 nan 0.000 0.474 109 I N 4.082 124.796 120.570 0.241 0.000 2.439 109 I HA 0.505 4.675 4.170 -0.001 0.000 0.285 109 I C 0.513 176.777 176.117 0.244 0.000 1.021 109 I CA -0.659 60.821 61.300 0.300 0.000 1.091 109 I CB 2.021 40.261 38.000 0.401 0.000 1.242 109 I HN 0.719 nan 8.210 nan 0.000 0.439 110 G N 5.055 113.956 108.800 0.169 0.000 2.420 110 G HA2 0.662 4.622 3.960 -0.001 0.000 0.331 110 G HA3 0.662 4.622 3.960 -0.001 0.000 0.331 110 G C -1.739 173.049 174.900 -0.186 0.000 1.168 110 G CA -0.414 44.684 45.100 -0.003 0.000 0.936 110 G HN 0.407 nan 8.290 nan 0.000 0.479 111 F N 2.214 121.709 119.950 -0.758 0.000 2.499 111 F HA 0.713 5.240 4.527 -0.001 0.000 0.333 111 F C -0.083 175.163 175.800 -0.924 0.000 1.138 111 F CA -0.911 56.380 58.000 -1.183 0.000 0.945 111 F CB 1.712 39.394 39.000 -2.197 0.000 1.181 111 F HN 0.685 nan 8.300 nan 0.000 0.435 112 A N 5.269 127.320 122.820 -1.281 0.000 2.337 112 A HA 0.854 5.173 4.320 -0.001 0.000 0.329 112 A C -1.724 175.183 177.584 -1.128 0.000 1.146 112 A CA -0.686 50.796 52.037 -0.925 0.000 0.800 112 A CB 1.570 20.253 19.000 -0.529 0.000 1.220 112 A HN 0.623 nan 8.150 nan 0.000 0.472 113 V N 2.097 121.550 119.914 -0.768 0.000 2.577 113 V HA 0.362 4.481 4.120 -0.001 0.000 0.303 113 V C 0.132 176.047 176.094 -0.299 0.000 1.042 113 V CA -0.564 61.386 62.300 -0.583 0.000 0.872 113 V CB 1.061 32.539 31.823 -0.576 0.000 0.998 113 V HN 1.101 nan 8.190 nan 0.000 0.423 114 N N 3.424 121.989 118.700 -0.226 0.000 2.754 114 N HA -0.200 4.540 4.740 -0.001 0.000 0.248 114 N C 0.395 175.818 175.510 -0.145 0.000 1.093 114 N CA 0.692 53.660 53.050 -0.137 0.000 0.699 114 N CB -0.817 37.626 38.487 -0.074 0.000 1.016 114 N HN 0.899 nan 8.380 nan 0.000 0.552 115 K N -2.483 117.802 120.400 -0.192 0.000 3.274 115 K HA -0.255 4.065 4.320 -0.001 0.000 0.300 115 K C -0.664 175.842 176.600 -0.156 0.000 1.230 115 K CA 1.295 57.480 56.287 -0.171 0.000 0.884 115 K CB -0.702 31.723 32.500 -0.125 0.000 1.242 115 K HN 0.429 nan 8.250 nan 0.000 0.467 116 K N 0.779 121.073 120.400 -0.177 0.000 2.324 116 K HA 0.390 4.710 4.320 -0.001 0.000 0.253 116 K C -0.167 176.314 176.600 -0.198 0.000 0.932 116 K CA -0.906 55.300 56.287 -0.134 0.000 0.799 116 K CB 1.397 33.846 32.500 -0.086 0.000 1.154 116 K HN -0.073 nan 8.250 nan 0.000 0.425 117 I N 3.338 123.823 120.570 -0.142 0.000 2.452 117 I HA -0.018 4.152 4.170 -0.001 0.000 0.287 117 I C 1.206 177.243 176.117 -0.133 0.000 1.079 117 I CA 0.567 61.760 61.300 -0.178 0.000 1.387 117 I CB 1.070 39.016 38.000 -0.091 0.000 1.404 117 I HN 0.792 nan 8.210 nan 0.000 0.522 118 E N 6.753 126.837 120.200 -0.193 0.000 2.251 118 E HA 0.065 4.414 4.350 -0.001 0.000 0.194 118 E C -0.471 176.194 176.600 0.109 0.000 0.964 118 E CA 0.726 57.095 56.400 -0.052 0.000 0.868 118 E CB 0.412 30.029 29.700 -0.139 0.000 0.828 118 E HN 0.467 nan 8.360 nan 0.000 0.481 119 F N -2.792 117.179 119.950 0.035 0.000 2.719 119 F HA 0.760 5.286 4.527 -0.001 0.000 0.309 119 F C -0.447 175.386 175.800 0.056 0.000 1.138 119 F CA -0.870 57.160 58.000 0.049 0.000 0.943 119 F CB 0.839 39.859 39.000 0.034 0.000 1.304 119 F HN -0.108 nan 8.300 nan 0.000 0.445 120 G N 0.809 109.845 108.800 0.394 0.000 2.706 120 G HA2 0.637 4.596 3.960 -0.001 0.000 0.297 120 G HA3 0.637 4.596 3.960 -0.001 0.000 0.297 120 G C -2.550 172.552 174.900 0.336 0.000 1.403 120 G CA -1.116 44.153 45.100 0.282 0.000 0.954 120 G HN 0.880 nan 8.290 nan 0.000 0.500 121 V N 0.948 121.050 119.914 0.313 0.000 2.577 121 V HA 0.608 4.727 4.120 -0.001 0.000 0.303 121 V C -0.621 175.630 176.094 0.261 0.000 1.042 121 V CA -0.693 61.775 62.300 0.280 0.000 0.872 121 V CB 1.838 33.822 31.823 0.268 0.000 0.998 121 V HN 0.634 nan 8.190 nan 0.000 0.423 122 V N 5.178 125.264 119.914 0.286 0.000 2.409 122 V HA 0.379 4.498 4.120 -0.001 0.000 0.290 122 V C -1.311 175.032 176.094 0.415 0.000 1.017 122 V CA -0.705 61.767 62.300 0.287 0.000 0.841 122 V CB 1.745 33.684 31.823 0.193 0.000 1.003 122 V HN 0.763 nan 8.190 nan 0.000 0.426 123 Y N 3.783 124.195 120.300 0.187 0.000 2.417 123 Y HA 0.441 4.991 4.550 -0.001 0.000 0.336 123 Y C 0.740 176.743 175.900 0.173 0.000 0.961 123 Y CA -0.850 57.351 58.100 0.167 0.000 1.215 123 Y CB 1.653 40.178 38.460 0.109 0.000 1.120 123 Y HN 0.579 nan 8.280 nan 0.000 0.499 124 S N 5.984 121.683 115.700 -0.002 0.000 3.530 124 S HA 0.068 4.537 4.470 -0.001 0.000 0.279 124 S C 1.555 175.898 174.600 -0.429 0.000 1.280 124 S CA -0.055 58.105 58.200 -0.066 0.000 0.946 124 S CB -1.215 62.091 63.200 0.175 0.000 1.501 124 S HN 0.924 nan 8.310 nan 0.000 0.498 125 C N 3.395 122.306 119.300 -0.649 0.000 2.413 125 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 125 C C 2.179 176.986 174.990 -0.306 0.000 1.265 125 C CA 0.924 59.501 59.018 -0.734 0.000 1.752 125 C CB -1.625 25.868 27.740 -0.412 0.000 1.998 125 C HN 0.597 nan 8.230 nan 0.000 0.489 126 V N 2.279 122.088 119.914 -0.175 0.000 2.307 126 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 126 V C 2.773 178.801 176.094 -0.109 0.000 1.045 126 V CA 2.535 64.757 62.300 -0.130 0.000 1.024 126 V CB -0.881 30.845 31.823 -0.162 0.000 0.651 126 V HN 0.666 nan 8.190 nan 0.000 0.449 127 E N 0.508 120.660 120.200 -0.081 0.000 2.358 127 E HA 0.158 4.507 4.350 -0.001 0.000 0.195 127 E C 1.559 178.152 176.600 -0.011 0.000 1.010 127 E CA 0.622 57.013 56.400 -0.014 0.000 0.856 127 E CB -0.127 29.622 29.700 0.081 0.000 0.795 127 E HN 0.623 nan 8.360 nan 0.000 0.504 128 G N 2.159 110.924 108.800 -0.058 0.000 2.256 128 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.272 128 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.272 128 G C -0.332 174.637 174.900 0.114 0.000 1.076 128 G CA 0.181 45.308 45.100 0.045 0.000 0.882 128 G HN 0.139 nan 8.290 nan 0.000 0.497 129 K N -0.599 119.843 120.400 0.069 0.000 2.307 129 K HA 0.590 4.909 4.320 -0.001 0.000 0.263 129 K C -0.209 176.455 176.600 0.106 0.000 0.973 129 K CA -0.999 55.283 56.287 -0.009 0.000 0.846 129 K CB 1.505 33.927 32.500 -0.129 0.000 1.100 129 K HN 0.143 nan 8.250 nan 0.000 0.438 130 M N 4.102 123.735 119.600 0.056 0.000 2.066 130 M HA 0.281 4.760 4.480 -0.001 0.000 0.340 130 M C -1.789 174.488 176.300 -0.038 0.000 1.053 130 M CA -0.379 55.008 55.300 0.144 0.000 0.983 130 M CB 0.353 32.974 32.600 0.035 0.000 1.520 130 M HN 0.393 nan 8.290 nan 0.000 0.428 131 Y N 3.270 123.682 120.300 0.186 0.000 2.335 131 Y HA 0.667 5.217 4.550 -0.001 0.000 0.339 131 Y C 0.487 176.484 175.900 0.160 0.000 0.987 131 Y CA -0.420 57.773 58.100 0.155 0.000 1.140 131 Y CB 1.273 39.807 38.460 0.123 0.000 1.173 131 Y HN 0.719 nan 8.280 nan 0.000 0.486 132 T N 0.062 114.803 114.554 0.311 0.000 2.903 132 T HA 0.960 5.310 4.350 -0.001 0.000 0.299 132 T C -0.917 173.963 174.700 0.299 0.000 1.093 132 T CA -0.919 61.342 62.100 0.268 0.000 1.002 132 T CB 2.006 70.985 68.868 0.185 0.000 1.127 132 T HN 0.846 nan 8.240 nan 0.000 0.488 133 A N 1.350 124.330 122.820 0.265 0.000 2.589 133 A HA 0.881 5.200 4.320 -0.001 0.000 0.296 133 A C -1.052 176.685 177.584 0.255 0.000 1.062 133 A CA -1.040 51.144 52.037 0.245 0.000 0.686 133 A CB 1.933 21.032 19.000 0.166 0.000 1.282 133 A HN 1.060 nan 8.150 nan 0.000 0.404 134 R N 1.013 121.654 120.500 0.235 0.000 2.538 134 R HA 0.555 4.894 4.340 -0.001 0.000 0.292 134 R C -0.730 175.682 176.300 0.187 0.000 1.008 134 R CA -0.574 55.670 56.100 0.240 0.000 0.896 134 R CB 1.142 31.559 30.300 0.196 0.000 1.187 134 R HN 0.706 nan 8.270 nan 0.000 0.440 135 K N 2.895 123.398 120.400 0.172 0.000 2.543 135 K HA 0.143 4.462 4.320 -0.001 0.000 0.279 135 K C 0.910 177.581 176.600 0.119 0.000 1.001 135 K CA 2.043 58.404 56.287 0.123 0.000 1.088 135 K CB -0.055 32.513 32.500 0.114 0.000 0.863 135 K HN 0.823 nan 8.250 nan 0.000 0.488 136 G N 3.765 112.621 108.800 0.093 0.000 2.189 136 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.267 136 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.267 136 G C 0.571 175.530 174.900 0.099 0.000 0.975 136 G CA 0.734 45.885 45.100 0.085 0.000 0.644 136 G HN 0.597 nan 8.290 nan 0.000 0.537 137 K N 0.232 120.709 120.400 0.130 0.000 2.360 137 K HA 0.495 4.814 4.320 -0.001 0.000 0.196 137 K C 1.259 178.004 176.600 0.242 0.000 1.049 137 K CA 0.833 57.224 56.287 0.174 0.000 1.049 137 K CB 0.507 33.121 32.500 0.190 0.000 0.881 137 K HN 1.747 nan 8.250 nan 0.000 0.542 138 G N 0.690 109.579 108.800 0.148 0.000 2.612 138 G HA2 0.180 4.140 3.960 -0.001 0.000 0.686 138 G HA3 0.180 4.140 3.960 -0.001 0.000 0.686 138 G C -1.294 173.561 174.900 -0.076 0.000 1.274 138 G CA -0.609 44.483 45.100 -0.013 0.000 0.849 138 G HN 0.321 nan 8.290 nan 0.000 0.595 139 A N -0.001 122.564 122.820 -0.426 0.000 2.342 139 A HA 0.978 5.298 4.320 -0.001 0.000 0.323 139 A C -0.765 176.468 177.584 -0.584 0.000 1.125 139 A CA -0.490 51.403 52.037 -0.239 0.000 0.785 139 A CB 0.927 19.870 19.000 -0.094 0.000 1.221 139 A HN 1.412 nan 8.150 nan 0.000 0.463 140 F N 0.119 120.126 119.950 0.094 0.000 2.603 140 F HA 0.646 5.173 4.527 -0.001 0.000 0.317 140 F C 0.015 175.849 175.800 0.056 0.000 1.066 140 F CA -0.822 57.216 58.000 0.064 0.000 0.941 140 F CB 2.097 41.117 39.000 0.034 0.000 1.291 140 F HN 0.605 nan 8.300 nan 0.000 0.472 141 C N 3.094 122.484 119.300 0.150 0.000 2.344 141 C HA 0.496 4.955 4.460 -0.001 0.000 0.326 141 C C -0.505 174.458 174.990 -0.046 0.000 1.201 141 C CA -0.912 58.035 59.018 -0.118 0.000 1.410 141 C CB -1.297 26.283 27.740 -0.267 0.000 2.070 141 C HN 0.833 nan 8.230 nan 0.000 0.445 142 N N 3.804 122.470 118.700 -0.056 0.000 2.714 142 N HA -0.186 4.553 4.740 -0.001 0.000 0.252 142 N C 1.038 176.559 175.510 0.017 0.000 1.014 142 N CA 2.081 55.118 53.050 -0.021 0.000 0.735 142 N CB -1.266 37.202 38.487 -0.032 0.000 0.924 142 N HN 1.776 nan 8.380 nan 0.000 0.540 143 G N -1.463 107.365 108.800 0.047 0.000 2.184 143 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.264 143 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.264 143 G C -0.133 174.873 174.900 0.178 0.000 0.975 143 G CA 0.687 45.819 45.100 0.052 0.000 0.642 143 G HN 0.583 nan 8.290 nan 0.000 0.536 144 Q N 0.010 119.929 119.800 0.198 0.000 2.271 144 Q HA 0.546 4.886 4.340 -0.001 0.000 0.258 144 Q C 0.064 176.196 176.000 0.219 0.000 0.936 144 Q CA -0.840 55.078 55.803 0.191 0.000 0.909 144 Q CB 1.737 30.529 28.738 0.090 0.000 1.253 144 Q HN 0.200 nan 8.270 nan 0.000 0.440 145 K N 2.657 123.152 120.400 0.159 0.000 2.448 145 K HA 0.147 4.466 4.320 -0.001 0.000 0.278 145 K C -1.075 175.413 176.600 -0.186 0.000 1.009 145 K CA 0.226 56.361 56.287 -0.253 0.000 0.995 145 K CB 0.291 32.706 32.500 -0.142 0.000 0.917 145 K HN 0.490 nan 8.250 nan 0.000 0.481 146 L N 3.274 124.343 121.223 -0.257 0.000 2.352 146 L HA 0.513 4.853 4.340 -0.001 0.000 0.269 146 L C -0.208 176.599 176.870 -0.105 0.000 1.034 146 L CA -0.962 53.815 54.840 -0.106 0.000 0.806 146 L CB 1.710 43.746 42.059 -0.038 0.000 1.244 146 L HN 0.659 nan 8.230 nan 0.000 0.447 147 Q N 0.755 120.523 119.800 -0.052 0.000 2.309 147 Q HA 0.444 4.783 4.340 -0.001 0.000 0.273 147 Q C -0.954 175.033 176.000 -0.022 0.000 1.040 147 Q CA -0.701 55.077 55.803 -0.042 0.000 0.834 147 Q CB 2.877 31.594 28.738 -0.034 0.000 1.345 147 Q HN 0.516 nan 8.270 nan 0.000 0.414 148 V N 0.794 120.695 119.914 -0.023 0.000 3.376 148 V HA 0.466 4.585 4.120 -0.001 0.000 0.303 148 V C 0.447 176.536 176.094 -0.008 0.000 1.100 148 V CA -0.036 62.255 62.300 -0.015 0.000 1.126 148 V CB 0.941 32.753 31.823 -0.019 0.000 1.085 148 V HN 0.874 nan 8.190 nan 0.000 0.480 149 S N 1.231 116.928 115.700 -0.004 0.000 2.608 149 S HA 0.240 4.709 4.470 -0.001 0.000 0.261 149 S C 0.417 175.015 174.600 -0.004 0.000 1.314 149 S CA -0.165 58.035 58.200 -0.000 0.000 0.992 149 S CB 0.866 64.069 63.200 0.005 0.000 0.935 149 S HN 0.812 nan 8.310 nan 0.000 0.564 150 Q N -0.717 119.081 119.800 -0.003 0.000 2.282 150 Q HA 0.150 4.489 4.340 -0.001 0.000 0.206 150 Q C -0.168 175.826 176.000 -0.010 0.000 0.878 150 Q CA -0.202 55.597 55.803 -0.006 0.000 0.944 150 Q CB 0.149 28.885 28.738 -0.004 0.000 1.100 150 Q HN 0.696 nan 8.270 nan 0.000 0.509 151 Q N 1.907 121.700 119.800 -0.012 0.000 2.262 151 Q HA -0.121 4.219 4.340 -0.001 0.000 0.298 151 Q C 0.041 176.024 176.000 -0.027 0.000 1.083 151 Q CA 1.043 56.833 55.803 -0.022 0.000 0.962 151 Q CB 0.402 29.123 28.738 -0.030 0.000 1.104 151 Q HN 0.217 nan 8.270 nan 0.000 0.376 152 E N 2.278 122.460 120.200 -0.030 0.000 2.526 152 E HA 0.057 4.406 4.350 -0.001 0.000 0.208 152 E C -0.633 175.943 176.600 -0.041 0.000 0.997 152 E CA -0.027 56.354 56.400 -0.031 0.000 0.961 152 E CB 0.658 30.344 29.700 -0.024 0.000 1.030 152 E HN 0.492 nan 8.360 nan 0.000 0.483 153 D N 1.086 121.454 120.400 -0.053 0.000 2.373 153 D HA 0.075 4.715 4.640 -0.001 0.000 0.227 153 D C 0.651 176.896 176.300 -0.092 0.000 1.091 153 D CA -0.437 53.524 54.000 -0.066 0.000 0.840 153 D CB 1.224 41.988 40.800 -0.061 0.000 1.060 153 D HN -0.078 nan 8.370 nan 0.000 0.502 154 I N 3.513 124.035 120.570 -0.080 0.000 2.399 154 I HA -0.248 3.922 4.170 -0.001 0.000 0.254 154 I C 2.081 178.124 176.117 -0.122 0.000 1.146 154 I CA 1.973 63.220 61.300 -0.087 0.000 1.412 154 I CB -0.079 37.880 38.000 -0.069 0.000 1.076 154 I HN 0.601 nan 8.210 nan 0.000 0.432 155 T N -3.025 111.452 114.554 -0.128 0.000 3.085 155 T HA -0.038 4.311 4.350 -0.001 0.000 0.263 155 T C 1.355 175.873 174.700 -0.303 0.000 1.127 155 T CA 0.707 62.717 62.100 -0.150 0.000 1.103 155 T CB -0.318 68.496 68.868 -0.089 0.000 0.921 155 T HN 0.376 nan 8.240 nan 0.000 0.510 156 K N 1.830 121.999 120.400 -0.386 0.000 2.618 156 K HA 0.271 4.591 4.320 -0.001 0.000 0.207 156 K C 0.081 176.283 176.600 -0.663 0.000 1.058 156 K CA -0.311 55.502 56.287 -0.790 0.000 1.086 156 K CB 0.911 33.213 32.500 -0.330 0.000 0.827 156 K HN 0.450 nan 8.250 nan 0.000 0.481 157 S N 0.118 115.577 115.700 -0.403 0.000 2.638 157 S HA 0.573 5.042 4.470 -0.001 0.000 0.298 157 S C -0.733 173.849 174.600 -0.030 0.000 1.111 157 S CA -0.955 57.155 58.200 -0.150 0.000 1.027 157 S CB 1.548 64.699 63.200 -0.082 0.000 1.064 157 S HN 0.118 nan 8.310 nan 0.000 0.525 158 L N 2.223 123.471 121.223 0.042 0.000 2.325 158 L HA 0.618 4.957 4.340 -0.001 0.000 0.281 158 L C -1.269 175.654 176.870 0.088 0.000 1.004 158 L CA -0.671 54.227 54.840 0.096 0.000 0.823 158 L CB 0.957 43.078 42.059 0.103 0.000 1.236 158 L HN 0.805 nan 8.230 nan 0.000 0.415 159 L N 5.269 126.561 121.223 0.115 0.000 2.331 159 L HA 0.717 5.056 4.340 -0.001 0.000 0.275 159 L C -0.605 176.344 176.870 0.132 0.000 1.022 159 L CA -1.083 53.840 54.840 0.138 0.000 0.812 159 L CB 2.019 44.184 42.059 0.178 0.000 1.257 159 L HN 0.421 nan 8.230 nan 0.000 0.435 160 V N 1.342 121.344 119.914 0.147 0.000 2.680 160 V HA 0.796 4.916 4.120 -0.001 0.000 0.309 160 V C -0.527 175.634 176.094 0.112 0.000 1.052 160 V CA 0.187 62.564 62.300 0.128 0.000 0.908 160 V CB 2.146 34.030 31.823 0.103 0.000 1.001 160 V HN 0.917 nan 8.190 nan 0.000 0.431 161 T N 3.938 118.492 114.554 0.000 0.000 2.739 161 T HA 0.545 4.895 4.350 -0.001 0.000 0.303 161 T C -1.881 172.758 174.700 -0.102 0.000 1.389 161 T CA -0.497 61.460 62.100 -0.238 0.000 1.001 161 T CB 1.982 70.437 68.868 -0.688 0.000 1.436 161 T HN 0.794 nan 8.240 nan 0.000 0.500 162 E N 1.290 121.395 120.200 -0.158 0.000 2.343 162 E HA 0.426 4.776 4.350 -0.001 0.000 0.270 162 E C 0.602 177.136 176.600 -0.111 0.000 0.895 162 E CA -0.654 55.697 56.400 -0.081 0.000 0.767 162 E CB 1.933 31.627 29.700 -0.010 0.000 1.248 162 E HN 0.537 nan 8.360 nan 0.000 0.440 163 L N 0.694 121.872 121.223 -0.076 0.000 2.313 163 L HA 0.096 4.436 4.340 -0.001 0.000 0.214 163 L C 1.094 177.934 176.870 -0.050 0.000 1.119 163 L CA 1.014 55.815 54.840 -0.065 0.000 0.809 163 L CB -0.369 41.656 42.059 -0.057 0.000 0.933 163 L HN 0.809 nan 8.230 nan 0.000 0.449 164 G N -0.314 108.463 108.800 -0.038 0.000 2.661 164 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.685 164 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.685 164 G C 0.355 175.256 174.900 0.001 0.000 1.298 164 G CA -0.169 44.919 45.100 -0.019 0.000 0.855 164 G HN 0.189 nan 8.290 nan 0.000 0.560 165 S N -1.532 114.181 115.700 0.021 0.000 2.556 165 S HA 0.542 5.011 4.470 -0.001 0.000 0.216 165 S C 1.131 175.750 174.600 0.032 0.000 0.970 165 S CA 1.147 59.370 58.200 0.039 0.000 0.912 165 S CB 0.492 63.737 63.200 0.076 0.000 0.790 165 S HN 1.973 nan 8.310 nan 0.000 0.504 166 S N 1.089 116.800 115.700 0.018 0.000 2.562 166 S HA 0.503 4.973 4.470 -0.001 0.000 0.275 166 S C 0.526 175.130 174.600 0.007 0.000 1.281 166 S CA -0.728 57.480 58.200 0.015 0.000 1.045 166 S CB 0.559 63.765 63.200 0.009 0.000 0.962 166 S HN 0.291 nan 8.310 nan 0.000 0.503 167 R N 2.422 122.927 120.500 0.009 0.000 2.565 167 R HA 0.212 4.551 4.340 -0.001 0.000 0.347 167 R C -0.200 176.102 176.300 0.004 0.000 1.010 167 R CA -0.135 55.967 56.100 0.004 0.000 1.126 167 R CB -0.210 30.094 30.300 0.006 0.000 1.331 167 R HN 0.546 nan 8.270 nan 0.000 0.552 168 T N 3.065 117.621 114.554 0.004 0.000 2.779 168 T HA 0.119 4.469 4.350 -0.001 0.000 0.296 168 T C -1.651 173.049 174.700 0.000 0.000 0.938 168 T CA -1.095 61.007 62.100 0.003 0.000 1.119 168 T CB 1.579 70.450 68.868 0.005 0.000 0.891 168 T HN -0.060 nan 8.240 nan 0.000 0.526 169 P HA -0.168 nan 4.420 nan 0.000 0.216 169 P C 1.439 178.737 177.300 -0.002 0.000 1.150 169 P CA 0.875 63.974 63.100 -0.002 0.000 0.843 169 P CB 0.245 31.944 31.700 -0.001 0.000 0.787 170 E N -0.937 119.262 120.200 -0.002 0.000 2.047 170 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 170 E C 1.441 178.040 176.600 -0.003 0.000 0.987 170 E CA 1.818 58.216 56.400 -0.002 0.000 0.799 170 E CB -0.883 28.816 29.700 -0.002 0.000 0.752 170 E HN 0.097 nan 8.360 nan 0.000 0.449 171 T N 0.788 115.341 114.554 -0.003 0.000 2.737 171 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 171 T C 2.029 176.726 174.700 -0.006 0.000 1.038 171 T CA 1.381 63.478 62.100 -0.005 0.000 1.144 171 T CB -0.292 68.574 68.868 -0.004 0.000 0.866 171 T HN 0.045 nan 8.240 nan 0.000 0.434 172 V N 1.343 121.253 119.914 -0.006 0.000 2.332 172 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 172 V C 2.655 178.744 176.094 -0.008 0.000 1.055 172 V CA 1.792 64.087 62.300 -0.009 0.000 1.038 172 V CB -0.596 31.221 31.823 -0.010 0.000 0.651 172 V HN 0.296 nan 8.190 nan 0.000 0.450 173 R N -0.815 119.682 120.500 -0.006 0.000 2.081 173 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 173 R C 2.346 178.646 176.300 -0.001 0.000 1.131 173 R CA 1.819 57.917 56.100 -0.004 0.000 0.960 173 R CB -0.293 30.006 30.300 -0.003 0.000 0.856 173 R HN 0.446 nan 8.270 nan 0.000 0.436 174 M N -0.733 118.867 119.600 -0.000 0.000 2.117 174 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 174 M C 2.085 178.391 176.300 0.011 0.000 1.065 174 M CA 1.276 56.578 55.300 0.003 0.000 1.114 174 M CB -0.006 32.594 32.600 0.000 0.000 1.361 174 M HN 0.017 nan 8.290 nan 0.000 0.408 175 V N 0.753 120.672 119.914 0.009 0.000 2.287 175 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 175 V C 2.245 178.353 176.094 0.023 0.000 1.053 175 V CA 1.721 64.032 62.300 0.017 0.000 1.027 175 V CB -0.663 31.156 31.823 -0.007 0.000 0.646 175 V HN 0.478 nan 8.190 nan 0.000 0.447 176 L N 0.483 121.708 121.223 0.004 0.000 2.141 176 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 176 L C 2.664 179.539 176.870 0.009 0.000 1.094 176 L CA 1.696 56.534 54.840 -0.003 0.000 0.763 176 L CB -0.611 41.439 42.059 -0.015 0.000 0.908 176 L HN 0.541 nan 8.230 nan 0.000 0.437 177 S N -0.359 115.348 115.700 0.012 0.000 2.428 177 S HA -0.109 4.360 4.470 -0.001 0.000 0.230 177 S C 1.742 176.353 174.600 0.019 0.000 1.014 177 S CA 0.807 59.015 58.200 0.014 0.000 0.957 177 S CB -0.203 63.001 63.200 0.007 0.000 0.784 177 S HN 0.384 nan 8.310 nan 0.000 0.499 178 N N 1.341 120.057 118.700 0.027 0.000 2.142 178 N HA 0.076 4.815 4.740 -0.001 0.000 0.186 178 N C 1.742 177.279 175.510 0.045 0.000 1.023 178 N CA 1.458 54.523 53.050 0.025 0.000 0.852 178 N CB -0.501 38.021 38.487 0.058 0.000 0.998 178 N HN 0.462 nan 8.380 nan 0.000 0.424 179 M N 0.757 120.406 119.600 0.083 0.000 2.086 179 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 179 M C 2.111 178.464 176.300 0.089 0.000 1.067 179 M CA 1.394 56.751 55.300 0.095 0.000 1.116 179 M CB -0.160 32.461 32.600 0.034 0.000 1.348 179 M HN 0.168 nan 8.290 nan 0.000 0.407 180 E N 0.448 120.685 120.200 0.063 0.000 2.058 180 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 180 E C 1.796 178.465 176.600 0.115 0.000 0.997 180 E CA 1.636 58.095 56.400 0.099 0.000 0.801 180 E CB 0.080 29.816 29.700 0.059 0.000 0.746 180 E HN 0.409 nan 8.360 nan 0.000 0.450 181 K N 0.054 120.489 120.400 0.059 0.000 2.032 181 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 181 K C 2.282 178.901 176.600 0.030 0.000 1.048 181 K CA 1.638 57.941 56.287 0.027 0.000 0.927 181 K CB -0.149 32.345 32.500 -0.011 0.000 0.712 181 K HN 0.198 nan 8.250 nan 0.000 0.441 182 L N -0.443 120.802 121.223 0.037 0.000 2.044 182 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 182 L C 2.317 179.263 176.870 0.127 0.000 1.075 182 L CA 0.737 55.599 54.840 0.037 0.000 0.747 182 L CB -0.433 41.622 42.059 -0.006 0.000 0.903 182 L HN 0.083 nan 8.230 nan 0.000 0.435 183 F N 0.759 120.710 119.950 0.002 0.000 2.063 183 F HA -0.308 4.218 4.527 -0.001 0.000 0.298 183 F C 2.361 178.166 175.800 0.009 0.000 1.109 183 F CA 1.427 59.437 58.000 0.015 0.000 1.212 183 F CB -0.542 38.472 39.000 0.022 0.000 0.973 183 F HN 0.084 nan 8.300 nan 0.000 0.480 184 C N 0.278 119.620 119.300 0.071 0.000 2.539 184 C HA 0.072 4.532 4.460 -0.001 0.000 0.271 184 C C 2.723 177.682 174.990 -0.052 0.000 1.412 184 C CA -0.249 58.751 59.018 -0.030 0.000 1.729 184 C CB -2.127 25.634 27.740 0.035 0.000 1.739 184 C HN 0.443 nan 8.230 nan 0.000 0.570 185 I N 1.952 122.491 120.570 -0.050 0.000 2.208 185 I HA -0.077 4.092 4.170 -0.001 0.000 0.245 185 I C -0.608 175.469 176.117 -0.066 0.000 1.097 185 I CA 1.302 62.571 61.300 -0.052 0.000 1.363 185 I CB -1.162 36.808 38.000 -0.050 0.000 1.051 185 I HN 0.372 nan 8.210 nan 0.000 0.413 186 P HA 0.320 nan 4.420 nan 0.000 0.285 186 P C -0.849 176.386 177.300 -0.108 0.000 1.285 186 P CA -0.171 62.847 63.100 -0.136 0.000 0.854 186 P CB 1.898 33.483 31.700 -0.192 0.000 1.180 187 V N -2.729 117.120 119.914 -0.108 0.000 2.994 187 V HA 0.373 4.492 4.120 -0.001 0.000 0.318 187 V C 1.454 177.553 176.094 0.008 0.000 1.085 187 V CA -0.389 61.879 62.300 -0.054 0.000 0.998 187 V CB 0.882 32.713 31.823 0.014 0.000 1.063 187 V HN 0.593 nan 8.190 nan 0.000 0.447 188 H N 1.876 120.929 119.070 -0.028 0.000 2.352 188 H HA 0.285 4.841 4.556 -0.001 0.000 0.299 188 H C 1.109 176.463 175.328 0.042 0.000 1.097 188 H CA 1.018 57.059 56.048 -0.013 0.000 1.311 188 H CB 0.395 30.162 29.762 0.008 0.000 1.377 188 H HN 0.994 nan 8.280 nan 0.000 0.504 189 G N -0.765 108.179 108.800 0.240 0.000 2.441 189 G HA2 0.444 4.403 3.960 -0.001 0.000 0.294 189 G HA3 0.444 4.403 3.960 -0.001 0.000 0.294 189 G C -1.867 173.188 174.900 0.258 0.000 1.393 189 G CA -0.760 44.517 45.100 0.295 0.000 0.796 189 G HN 0.058 nan 8.290 nan 0.000 0.494 190 I N 0.519 121.223 120.570 0.223 0.000 2.569 190 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 190 I C -0.569 175.590 176.117 0.069 0.000 1.088 190 I CA -1.005 60.375 61.300 0.134 0.000 1.047 190 I CB 2.355 40.420 38.000 0.108 0.000 1.237 190 I HN 0.253 nan 8.210 nan 0.000 0.421 191 R N 3.357 123.888 120.500 0.053 0.000 2.854 191 R HA 0.776 5.116 4.340 -0.001 0.000 0.271 191 R C -1.200 175.104 176.300 0.007 0.000 0.996 191 R CA -1.047 55.068 56.100 0.025 0.000 0.961 191 R CB 2.193 32.504 30.300 0.018 0.000 1.182 191 R HN 0.568 nan 8.270 nan 0.000 0.479 192 S N 0.502 116.198 115.700 -0.006 0.000 2.750 192 S HA 0.124 4.594 4.470 -0.001 0.000 0.276 192 S C 0.601 175.197 174.600 -0.006 0.000 1.165 192 S CA -0.751 57.440 58.200 -0.015 0.000 1.047 192 S CB 1.609 64.789 63.200 -0.034 0.000 1.056 192 S HN 0.526 nan 8.310 nan 0.000 0.481 193 V N 0.204 120.105 119.914 -0.022 0.000 3.590 193 V HA 0.604 4.724 4.120 -0.001 0.000 0.265 193 V C 1.171 177.356 176.094 0.152 0.000 1.239 193 V CA 1.044 63.360 62.300 0.027 0.000 1.117 193 V CB -0.249 31.400 31.823 -0.290 0.000 0.818 193 V HN 1.463 nan 8.190 nan 0.000 0.451 194 G N 0.153 108.982 108.800 0.050 0.000 2.144 194 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 194 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 194 G C 0.296 175.245 174.900 0.083 0.000 0.988 194 G CA 0.570 45.700 45.100 0.051 0.000 0.659 194 G HN 1.601 nan 8.290 nan 0.000 0.522 195 T N -2.298 112.289 114.554 0.055 0.000 3.172 195 T HA 0.758 5.107 4.350 -0.001 0.000 0.320 195 T C 1.224 175.885 174.700 -0.064 0.000 1.085 195 T CA 0.860 62.985 62.100 0.042 0.000 1.052 195 T CB 1.151 70.074 68.868 0.091 0.000 1.107 195 T HN 1.526 nan 8.240 nan 0.000 0.458 196 A N 3.898 126.678 122.820 -0.067 0.000 1.902 196 A HA 0.274 4.593 4.320 -0.001 0.000 0.217 196 A C 2.568 179.947 177.584 -0.341 0.000 1.181 196 A CA 2.181 54.073 52.037 -0.242 0.000 0.623 196 A CB -1.249 17.736 19.000 -0.024 0.000 0.818 196 A HN 1.427 nan 8.150 nan 0.000 0.443 197 A N -0.672 122.057 122.820 -0.151 0.000 1.877 197 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 197 A C 2.241 179.702 177.584 -0.205 0.000 1.186 197 A CA 1.922 53.879 52.037 -0.134 0.000 0.620 197 A CB -0.901 18.090 19.000 -0.015 0.000 0.822 197 A HN 0.415 nan 8.150 nan 0.000 0.443 198 V N 0.510 120.325 119.914 -0.164 0.000 2.379 198 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 198 V C 2.139 178.067 176.094 -0.277 0.000 1.044 198 V CA 2.072 64.258 62.300 -0.189 0.000 1.036 198 V CB -1.193 30.602 31.823 -0.046 0.000 0.664 198 V HN 0.632 nan 8.190 nan 0.000 0.453 199 N N -0.052 118.457 118.700 -0.318 0.000 2.061 199 N HA -0.228 4.511 4.740 -0.001 0.000 0.193 199 N C 1.892 177.156 175.510 -0.410 0.000 1.030 199 N CA 1.682 54.509 53.050 -0.372 0.000 0.856 199 N CB -0.229 37.941 38.487 -0.528 0.000 1.023 199 N HN 0.397 nan 8.380 nan 0.000 0.424 200 M N -0.069 119.222 119.600 -0.514 0.000 2.175 200 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 200 M C 2.086 178.214 176.300 -0.288 0.000 1.063 200 M CA 0.944 56.018 55.300 -0.377 0.000 1.119 200 M CB -0.068 32.314 32.600 -0.362 0.000 1.377 200 M HN 0.324 nan 8.290 nan 0.000 0.415 201 C N 0.215 119.288 119.300 -0.379 0.000 2.432 201 C HA -0.059 4.401 4.460 -0.001 0.000 0.280 201 C C 2.562 177.358 174.990 -0.323 0.000 1.353 201 C CA 0.549 59.257 59.018 -0.518 0.000 1.766 201 C CB -1.048 25.989 27.740 -1.172 0.000 1.924 201 C HN 0.519 nan 8.230 nan 0.000 0.509 202 L N 0.015 121.094 121.223 -0.240 0.000 2.141 202 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 202 L C 2.546 179.372 176.870 -0.073 0.000 1.094 202 L CA 0.979 55.747 54.840 -0.120 0.000 0.763 202 L CB -0.602 41.385 42.059 -0.120 0.000 0.908 202 L HN 0.190 nan 8.230 nan 0.000 0.437 203 V N 0.236 120.098 119.914 -0.086 0.000 2.261 203 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 203 V C 2.778 178.847 176.094 -0.042 0.000 1.047 203 V CA 1.863 64.137 62.300 -0.044 0.000 1.015 203 V CB -0.899 30.907 31.823 -0.027 0.000 0.642 203 V HN 0.479 nan 8.190 nan 0.000 0.446 204 A N 0.646 123.426 122.820 -0.067 0.000 1.978 204 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 204 A C 2.376 179.957 177.584 -0.005 0.000 1.170 204 A CA 2.464 54.476 52.037 -0.042 0.000 0.636 204 A CB -0.877 18.093 19.000 -0.051 0.000 0.810 204 A HN 0.672 nan 8.150 nan 0.000 0.448 205 T N -4.701 109.861 114.554 0.014 0.000 3.088 205 T HA 0.375 4.725 4.350 -0.001 0.000 0.259 205 T C 1.434 176.148 174.700 0.024 0.000 1.122 205 T CA 1.116 63.246 62.100 0.049 0.000 1.095 205 T CB -0.006 68.923 68.868 0.102 0.000 0.930 205 T HN 1.719 nan 8.240 nan 0.000 0.508 206 G N 0.124 108.929 108.800 0.008 0.000 2.157 206 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.248 206 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.248 206 G C 1.004 175.913 174.900 0.015 0.000 0.979 206 G CA 0.034 45.140 45.100 0.009 0.000 0.650 206 G HN 0.896 nan 8.290 nan 0.000 0.529 207 G N -0.102 108.707 108.800 0.014 0.000 2.430 207 G HA2 0.521 4.481 3.960 -0.001 0.000 0.216 207 G HA3 0.521 4.481 3.960 -0.001 0.000 0.216 207 G C 0.789 175.699 174.900 0.016 0.000 1.146 207 G CA 1.791 46.901 45.100 0.016 0.000 0.793 207 G HN 1.777 nan 8.290 nan 0.000 0.537 208 A N -0.355 122.471 122.820 0.010 0.000 2.384 208 A HA 0.610 4.930 4.320 -0.001 0.000 0.312 208 A C 0.215 177.814 177.584 0.025 0.000 1.113 208 A CA -0.438 51.614 52.037 0.024 0.000 0.779 208 A CB 1.240 20.254 19.000 0.023 0.000 1.307 208 A HN 0.002 nan 8.150 nan 0.000 0.436 209 D N 0.152 120.573 120.400 0.034 0.000 2.301 209 D HA 0.365 5.004 4.640 -0.001 0.000 0.206 209 D C 0.596 176.916 176.300 0.034 0.000 0.979 209 D CA 1.662 55.676 54.000 0.023 0.000 0.874 209 D CB 0.566 41.372 40.800 0.010 0.000 0.968 209 D HN 0.786 nan 8.370 nan 0.000 0.510 210 A N -0.179 122.680 122.820 0.065 0.000 2.605 210 A HA 0.484 4.804 4.320 -0.001 0.000 0.294 210 A C -2.141 175.550 177.584 0.178 0.000 1.062 210 A CA -0.714 51.381 52.037 0.096 0.000 0.682 210 A CB 1.389 20.430 19.000 0.070 0.000 1.278 210 A HN 0.041 nan 8.150 nan 0.000 0.410 211 Y N 1.287 121.613 120.300 0.044 0.000 2.425 211 Y HA 0.724 5.274 4.550 -0.001 0.000 0.344 211 Y C -1.252 174.709 175.900 0.102 0.000 0.969 211 Y CA -1.191 56.926 58.100 0.028 0.000 1.052 211 Y CB 1.706 40.138 38.460 -0.047 0.000 1.215 211 Y HN 1.124 nan 8.280 nan 0.000 0.451 212 Y N 2.230 122.066 120.300 -0.772 0.000 2.571 212 Y HA 0.825 5.375 4.550 -0.001 0.000 0.341 212 Y C -1.629 173.769 175.900 -0.838 0.000 1.076 212 Y CA -1.368 56.336 58.100 -0.660 0.000 1.029 212 Y CB 1.933 40.220 38.460 -0.288 0.000 1.308 212 Y HN 0.728 nan 8.280 nan 0.000 0.461 213 E N 2.946 122.749 120.200 -0.661 0.000 2.400 213 E HA 0.443 4.793 4.350 -0.001 0.000 0.285 213 E C -1.982 174.508 176.600 -0.183 0.000 1.005 213 E CA -0.823 55.278 56.400 -0.499 0.000 0.816 213 E CB 1.911 31.348 29.700 -0.438 0.000 1.220 213 E HN 0.871 nan 8.360 nan 0.000 0.426 214 M N 2.249 121.779 119.600 -0.116 0.000 2.227 214 M HA 0.486 4.965 4.480 -0.001 0.000 0.335 214 M C 0.587 176.829 176.300 -0.097 0.000 1.053 214 M CA 0.166 55.422 55.300 -0.073 0.000 0.973 214 M CB 1.752 34.334 32.600 -0.030 0.000 1.623 214 M HN 0.866 nan 8.290 nan 0.000 0.434 215 G N 2.334 111.055 108.800 -0.131 0.000 2.229 215 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.189 215 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.189 215 G C -0.192 174.557 174.900 -0.251 0.000 1.000 215 G CA -0.163 44.837 45.100 -0.166 0.000 0.663 215 G HN 0.691 nan 8.290 nan 0.000 0.493 216 I N -0.554 119.890 120.570 -0.210 0.000 3.378 216 I HA 0.698 4.868 4.170 -0.001 0.000 0.284 216 I C 0.592 176.388 176.117 -0.534 0.000 1.157 216 I CA -1.071 60.100 61.300 -0.215 0.000 1.193 216 I CB 0.193 38.166 38.000 -0.044 0.000 1.461 216 I HN 0.101 nan 8.210 nan 0.000 0.674 217 H N -0.197 118.656 119.070 -0.362 0.000 2.771 217 H HA 0.258 4.814 4.556 -0.001 0.000 0.367 217 H C 0.842 175.774 175.328 -0.661 0.000 1.172 217 H CA -0.274 55.319 56.048 -0.759 0.000 1.186 217 H CB 1.769 30.487 29.762 -1.741 0.000 1.790 217 H HN 1.018 nan 8.280 nan 0.000 0.556 218 C N -0.125 118.872 119.300 -0.506 0.000 2.403 218 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 218 C C 2.368 177.306 174.990 -0.087 0.000 1.248 218 C CA 0.815 59.703 59.018 -0.217 0.000 1.762 218 C CB -1.855 25.803 27.740 -0.137 0.000 2.014 218 C HN 0.941 nan 8.230 nan 0.000 0.486 219 W N 2.039 123.417 121.300 0.130 0.000 2.465 219 W HA 0.159 4.819 4.660 -0.001 0.000 0.268 219 W C 1.521 178.103 176.519 0.106 0.000 1.242 219 W CA 0.963 58.372 57.345 0.106 0.000 1.248 219 W CB -1.028 28.484 29.460 0.086 0.000 1.118 219 W HN 0.200 nan 8.180 nan 0.000 0.587 220 D N 1.052 121.525 120.400 0.121 0.000 2.234 220 D HA -0.120 4.519 4.640 -0.001 0.000 0.205 220 D C 2.269 178.622 176.300 0.089 0.000 0.962 220 D CA 2.177 56.270 54.000 0.154 0.000 0.855 220 D CB -0.212 40.652 40.800 0.106 0.000 0.951 220 D HN 0.402 nan 8.370 nan 0.000 0.500 221 V N -2.784 117.173 119.914 0.070 0.000 3.604 221 V HA 0.466 4.586 4.120 -0.001 0.000 0.277 221 V C 2.051 178.186 176.094 0.069 0.000 1.399 221 V CA 0.514 62.850 62.300 0.061 0.000 1.034 221 V CB 0.318 32.201 31.823 0.100 0.000 0.824 221 V HN 0.004 nan 8.190 nan 0.000 0.439 222 A N 2.119 124.996 122.820 0.096 0.000 1.865 222 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 222 A C 2.327 179.944 177.584 0.054 0.000 1.191 222 A CA 2.477 54.562 52.037 0.079 0.000 0.623 222 A CB -1.510 17.536 19.000 0.077 0.000 0.826 222 A HN 0.785 nan 8.150 nan 0.000 0.444 223 G N -0.780 108.069 108.800 0.082 0.000 2.459 223 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.217 223 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.217 223 G C 1.715 176.651 174.900 0.061 0.000 1.183 223 G CA 1.558 46.715 45.100 0.095 0.000 0.776 223 G HN 0.910 nan 8.290 nan 0.000 0.552 224 A N 0.602 123.430 122.820 0.014 0.000 2.067 224 A HA 0.304 4.623 4.320 -0.001 0.000 0.217 224 A C 2.605 180.147 177.584 -0.071 0.000 1.156 224 A CA 1.650 53.659 52.037 -0.047 0.000 0.683 224 A CB -0.747 18.181 19.000 -0.120 0.000 0.808 224 A HN 0.498 nan 8.150 nan 0.000 0.455 225 G N 0.268 109.024 108.800 -0.074 0.000 2.459 225 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 225 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 225 G C 1.545 176.389 174.900 -0.094 0.000 1.183 225 G CA 1.143 46.159 45.100 -0.140 0.000 0.776 225 G HN 0.496 nan 8.290 nan 0.000 0.552 226 I N 0.304 120.854 120.570 -0.032 0.000 2.493 226 I HA -0.050 4.120 4.170 -0.001 0.000 0.254 226 I C 2.525 178.654 176.117 0.020 0.000 1.160 226 I CA 0.585 61.888 61.300 0.005 0.000 1.445 226 I CB -0.012 38.012 38.000 0.040 0.000 1.086 226 I HN 0.187 nan 8.210 nan 0.000 0.433 227 I N -0.384 120.198 120.570 0.019 0.000 2.179 227 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 227 I C 2.413 178.518 176.117 -0.020 0.000 1.088 227 I CA 1.135 62.450 61.300 0.025 0.000 1.357 227 I CB -0.372 37.648 38.000 0.035 0.000 1.051 227 I HN 0.021 nan 8.210 nan 0.000 0.409 228 V N 0.918 120.800 119.914 -0.054 0.000 2.295 228 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 228 V C 2.757 178.821 176.094 -0.051 0.000 1.049 228 V CA 2.549 64.811 62.300 -0.063 0.000 1.024 228 V CB -1.192 30.579 31.823 -0.085 0.000 0.648 228 V HN 0.662 nan 8.190 nan 0.000 0.447 229 T N -2.028 112.496 114.554 -0.051 0.000 2.746 229 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 229 T C 1.686 176.373 174.700 -0.021 0.000 1.039 229 T CA 1.367 63.445 62.100 -0.036 0.000 1.142 229 T CB -0.360 68.486 68.868 -0.036 0.000 0.866 229 T HN 0.406 nan 8.240 nan 0.000 0.444 230 E N 1.566 121.759 120.200 -0.012 0.000 2.338 230 E HA 0.137 4.487 4.350 -0.001 0.000 0.197 230 E C 2.179 178.749 176.600 -0.050 0.000 1.007 230 E CA 0.861 57.253 56.400 -0.012 0.000 0.849 230 E CB -0.387 29.324 29.700 0.018 0.000 0.774 230 E HN 0.763 nan 8.360 nan 0.000 0.506 231 A N -0.171 122.617 122.820 -0.053 0.000 2.251 231 A HA 0.307 4.626 4.320 -0.001 0.000 0.209 231 A C 1.605 179.160 177.584 -0.048 0.000 1.187 231 A CA 0.945 52.943 52.037 -0.065 0.000 0.823 231 A CB 0.025 18.993 19.000 -0.053 0.000 0.846 231 A HN 0.246 nan 8.150 nan 0.000 0.486 232 G N -2.293 106.485 108.800 -0.037 0.000 2.144 232 G HA2 0.011 3.970 3.960 -0.001 0.000 0.218 232 G HA3 0.011 3.970 3.960 -0.001 0.000 0.218 232 G C 0.671 175.556 174.900 -0.025 0.000 0.988 232 G CA 0.217 45.300 45.100 -0.027 0.000 0.659 232 G HN 1.256 nan 8.290 nan 0.000 0.522 233 G N -1.556 107.226 108.800 -0.030 0.000 2.606 233 G HA2 0.796 4.756 3.960 -0.001 0.000 0.262 233 G HA3 0.796 4.756 3.960 -0.001 0.000 0.262 233 G C -0.540 174.339 174.900 -0.035 0.000 1.394 233 G CA -0.050 45.032 45.100 -0.031 0.000 1.044 233 G HN 1.229 nan 8.290 nan 0.000 0.553 234 V N -0.904 118.986 119.914 -0.041 0.000 3.049 234 V HA 0.641 4.760 4.120 -0.001 0.000 0.309 234 V C -1.198 174.849 176.094 -0.078 0.000 1.148 234 V CA -0.844 61.428 62.300 -0.046 0.000 0.990 234 V CB 2.140 33.949 31.823 -0.025 0.000 1.039 234 V HN 0.557 nan 8.190 nan 0.000 0.430 235 L N 5.775 126.935 121.223 -0.104 0.000 2.341 235 L HA 0.757 5.097 4.340 -0.001 0.000 0.278 235 L C -0.425 176.432 176.870 -0.022 0.000 1.005 235 L CA -0.364 54.353 54.840 -0.204 0.000 0.818 235 L CB 1.692 43.445 42.059 -0.510 0.000 1.259 235 L HN 0.777 nan 8.230 nan 0.000 0.418 236 M N 1.851 121.472 119.600 0.034 0.000 2.578 236 M HA 0.433 4.913 4.480 -0.001 0.000 0.276 236 M C -1.774 174.632 176.300 0.177 0.000 1.245 236 M CA -0.563 54.806 55.300 0.115 0.000 0.871 236 M CB 2.660 35.284 32.600 0.041 0.000 1.722 236 M HN 0.473 nan 8.290 nan 0.000 0.473 237 D N 0.901 121.386 120.400 0.142 0.000 2.383 237 D HA 0.263 4.902 4.640 -0.001 0.000 0.248 237 D C 1.047 177.376 176.300 0.049 0.000 1.170 237 D CA -0.080 53.980 54.000 0.100 0.000 0.977 237 D CB 1.635 42.457 40.800 0.036 0.000 1.120 237 D HN 0.514 nan 8.370 nan 0.000 0.481 238 V N -0.149 119.782 119.914 0.027 0.000 3.141 238 V HA -0.066 4.054 4.120 -0.001 0.000 0.265 238 V C 1.690 177.775 176.094 -0.016 0.000 1.126 238 V CA 1.857 64.157 62.300 0.000 0.000 1.141 238 V CB -1.439 30.384 31.823 -0.001 0.000 0.743 238 V HN 0.692 nan 8.190 nan 0.000 0.492 239 T N -3.052 111.496 114.554 -0.011 0.000 3.085 239 T HA 0.353 4.702 4.350 -0.001 0.000 0.263 239 T C 1.774 176.465 174.700 -0.015 0.000 1.127 239 T CA 1.119 63.209 62.100 -0.017 0.000 1.103 239 T CB 0.169 69.027 68.868 -0.017 0.000 0.921 239 T HN 1.503 nan 8.240 nan 0.000 0.510 240 G N 0.342 109.137 108.800 -0.008 0.000 2.194 240 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.236 240 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.236 240 G C 0.513 175.414 174.900 0.003 0.000 0.987 240 G CA -0.088 45.008 45.100 -0.007 0.000 0.635 240 G HN 0.993 nan 8.290 nan 0.000 0.520 241 G N 0.377 109.179 108.800 0.005 0.000 2.588 241 G HA2 0.600 4.560 3.960 -0.001 0.000 0.278 241 G HA3 0.600 4.560 3.960 -0.001 0.000 0.278 241 G C -2.051 172.866 174.900 0.027 0.000 1.307 241 G CA -0.501 44.603 45.100 0.007 0.000 1.016 241 G HN 0.246 nan 8.290 nan 0.000 0.503 242 P HA 0.120 nan 4.420 nan 0.000 0.268 242 P C -0.382 176.960 177.300 0.071 0.000 1.205 242 P CA -0.366 62.762 63.100 0.047 0.000 0.771 242 P CB 0.418 32.126 31.700 0.013 0.000 0.858 243 F N 2.982 122.917 119.950 -0.026 0.000 2.572 243 F HA 0.166 4.692 4.527 -0.001 0.000 0.370 243 F C 0.284 176.061 175.800 -0.038 0.000 1.103 243 F CA 0.272 58.254 58.000 -0.030 0.000 1.286 243 F CB 0.129 39.115 39.000 -0.023 0.000 1.105 243 F HN 0.179 nan 8.300 nan 0.000 0.583 244 D N 6.511 126.387 120.400 -0.873 0.000 2.440 244 D HA 0.099 4.738 4.640 -0.001 0.000 0.252 244 D C 0.590 176.296 176.300 -0.990 0.000 1.180 244 D CA -0.490 53.079 54.000 -0.718 0.000 0.894 244 D CB 1.080 41.675 40.800 -0.342 0.000 1.111 244 D HN 0.624 nan 8.370 nan 0.000 0.544 245 L N 3.953 124.568 121.223 -1.013 0.000 2.129 245 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 245 L C 1.583 178.253 176.870 -0.333 0.000 1.087 245 L CA 1.705 56.165 54.840 -0.633 0.000 0.757 245 L CB -0.178 41.699 42.059 -0.303 0.000 0.896 245 L HN 0.541 nan 8.230 nan 0.000 0.434 246 M N -1.685 117.743 119.600 -0.286 0.000 2.428 246 M HA 0.156 4.635 4.480 -0.001 0.000 0.239 246 M C 2.018 178.211 176.300 -0.180 0.000 1.121 246 M CA 0.798 55.983 55.300 -0.190 0.000 1.019 246 M CB -0.973 31.546 32.600 -0.136 0.000 1.485 246 M HN 0.491 nan 8.290 nan 0.000 0.484 247 S N 0.406 115.979 115.700 -0.213 0.000 2.496 247 S HA 0.038 4.507 4.470 -0.001 0.000 0.224 247 S C 1.081 175.594 174.600 -0.146 0.000 0.996 247 S CA -0.042 58.059 58.200 -0.165 0.000 0.927 247 S CB -0.071 63.026 63.200 -0.171 0.000 0.774 247 S HN 0.583 nan 8.310 nan 0.000 0.524 248 R N -0.427 119.972 120.500 -0.168 0.000 3.936 248 R HA -0.104 4.236 4.340 -0.001 0.000 0.366 248 R C -0.681 175.548 176.300 -0.118 0.000 1.158 248 R CA 0.807 56.792 56.100 -0.193 0.000 0.969 248 R CB -2.055 28.100 30.300 -0.243 0.000 1.504 248 R HN 0.493 nan 8.270 nan 0.000 0.538 249 R N 0.024 120.491 120.500 -0.055 0.000 2.686 249 R HA 0.726 5.065 4.340 -0.001 0.000 0.283 249 R C -1.027 175.341 176.300 0.113 0.000 0.978 249 R CA -0.613 55.487 56.100 0.000 0.000 0.897 249 R CB 3.035 33.330 30.300 -0.009 0.000 1.192 249 R HN 0.006 nan 8.270 nan 0.000 0.457 250 V N 4.055 124.016 119.914 0.078 0.000 3.147 250 V HA 0.576 4.695 4.120 -0.001 0.000 0.299 250 V C -1.706 174.396 176.094 0.013 0.000 1.302 250 V CA -0.627 61.752 62.300 0.133 0.000 1.015 250 V CB 2.352 34.278 31.823 0.172 0.000 1.086 250 V HN 0.685 nan 8.190 nan 0.000 0.437 251 I N 5.164 125.750 120.570 0.028 0.000 2.439 251 I HA 0.760 4.929 4.170 -0.001 0.000 0.285 251 I C -0.053 176.059 176.117 -0.009 0.000 1.021 251 I CA -0.660 60.647 61.300 0.012 0.000 1.091 251 I CB 1.822 39.830 38.000 0.014 0.000 1.242 251 I HN 0.797 nan 8.210 nan 0.000 0.439 252 A N 5.524 128.367 122.820 0.039 0.000 2.323 252 A HA 0.904 5.223 4.320 -0.001 0.000 0.305 252 A C -0.462 177.146 177.584 0.041 0.000 1.275 252 A CA -0.337 51.708 52.037 0.014 0.000 0.804 252 A CB 1.041 20.076 19.000 0.058 0.000 1.152 252 A HN 0.794 nan 8.150 nan 0.000 0.487 253 A N 2.159 124.980 122.820 0.002 0.000 2.435 253 A HA 0.682 5.001 4.320 -0.001 0.000 0.296 253 A C 0.909 178.489 177.584 -0.008 0.000 1.147 253 A CA -0.257 51.785 52.037 0.009 0.000 0.775 253 A CB 0.695 19.697 19.000 0.003 0.000 1.340 253 A HN 0.934 nan 8.150 nan 0.000 0.427 254 N N 0.713 119.410 118.700 -0.005 0.000 2.223 254 N HA -0.100 4.640 4.740 -0.001 0.000 0.185 254 N C 0.208 175.709 175.510 -0.014 0.000 1.016 254 N CA 1.779 54.822 53.050 -0.011 0.000 0.863 254 N CB -0.467 38.016 38.487 -0.008 0.000 0.983 254 N HN 0.819 nan 8.380 nan 0.000 0.429 255 N N -1.744 116.947 118.700 -0.014 0.000 2.927 255 N HA 0.222 4.961 4.740 -0.001 0.000 0.248 255 N C -0.296 175.204 175.510 -0.016 0.000 1.443 255 N CA -0.767 52.273 53.050 -0.015 0.000 0.870 255 N CB 1.383 39.861 38.487 -0.015 0.000 1.444 255 N HN -0.210 nan 8.380 nan 0.000 0.519 256 R N -0.339 120.152 120.500 -0.014 0.000 2.148 256 R HA 0.038 4.377 4.340 -0.001 0.000 0.227 256 R C 1.619 177.908 176.300 -0.018 0.000 1.103 256 R CA 0.926 57.017 56.100 -0.014 0.000 0.983 256 R CB -0.281 30.013 30.300 -0.011 0.000 0.874 256 R HN 0.509 nan 8.270 nan 0.000 0.451 257 I N 1.090 121.648 120.570 -0.019 0.000 2.142 257 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 257 I C 2.326 178.425 176.117 -0.029 0.000 1.078 257 I CA 1.466 62.752 61.300 -0.024 0.000 1.343 257 I CB -1.234 36.752 38.000 -0.024 0.000 1.046 257 I HN 0.137 nan 8.210 nan 0.000 0.405 258 L N 0.527 121.733 121.223 -0.028 0.000 2.093 258 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 258 L C 2.823 179.671 176.870 -0.036 0.000 1.085 258 L CA 1.159 55.978 54.840 -0.034 0.000 0.755 258 L CB -0.902 41.139 42.059 -0.029 0.000 0.904 258 L HN 0.177 nan 8.230 nan 0.000 0.435 259 A N 0.462 123.266 122.820 -0.028 0.000 1.892 259 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 259 A C 2.189 179.750 177.584 -0.038 0.000 1.188 259 A CA 2.057 54.078 52.037 -0.027 0.000 0.631 259 A CB -0.533 18.457 19.000 -0.017 0.000 0.822 259 A HN 0.476 nan 8.150 nan 0.000 0.447 260 E N -1.394 118.785 120.200 -0.034 0.000 2.150 260 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 260 E C 2.286 178.857 176.600 -0.049 0.000 0.985 260 E CA 1.016 57.394 56.400 -0.036 0.000 0.814 260 E CB -0.086 29.597 29.700 -0.028 0.000 0.752 260 E HN 0.480 nan 8.360 nan 0.000 0.466 261 R N 1.366 121.835 120.500 -0.053 0.000 2.075 261 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 261 R C 1.967 178.214 176.300 -0.088 0.000 1.126 261 R CA 1.242 57.304 56.100 -0.063 0.000 0.963 261 R CB -0.508 29.758 30.300 -0.058 0.000 0.858 261 R HN 0.135 nan 8.270 nan 0.000 0.435 262 I N 0.399 120.904 120.570 -0.108 0.000 2.179 262 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 262 I C 2.333 178.347 176.117 -0.170 0.000 1.088 262 I CA 1.487 62.679 61.300 -0.180 0.000 1.357 262 I CB -0.512 37.364 38.000 -0.206 0.000 1.051 262 I HN 0.297 nan 8.210 nan 0.000 0.409 263 A N 0.940 123.692 122.820 -0.114 0.000 1.940 263 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 263 A C 2.412 179.948 177.584 -0.080 0.000 1.176 263 A CA 2.157 54.142 52.037 -0.088 0.000 0.631 263 A CB -0.627 18.342 19.000 -0.052 0.000 0.814 263 A HN 0.478 nan 8.150 nan 0.000 0.446 264 K N -0.694 119.661 120.400 -0.074 0.000 2.148 264 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 264 K C 1.361 177.920 176.600 -0.069 0.000 1.050 264 K CA 1.492 57.742 56.287 -0.061 0.000 0.942 264 K CB -0.098 32.372 32.500 -0.051 0.000 0.724 264 K HN 0.394 nan 8.250 nan 0.000 0.446 265 E N 1.226 121.370 120.200 -0.093 0.000 2.170 265 E HA 0.012 4.362 4.350 -0.001 0.000 0.191 265 E C 1.301 177.842 176.600 -0.099 0.000 0.981 265 E CA 0.443 56.787 56.400 -0.093 0.000 0.830 265 E CB -0.079 29.555 29.700 -0.109 0.000 0.775 265 E HN 0.545 nan 8.360 nan 0.000 0.470 266 I N -0.004 120.488 120.570 -0.130 0.000 2.577 266 I HA 0.226 4.396 4.170 -0.001 0.000 0.300 266 I C -0.240 175.837 176.117 -0.067 0.000 0.990 266 I CA -0.900 60.332 61.300 -0.114 0.000 1.283 266 I CB 0.976 38.860 38.000 -0.194 0.000 1.411 266 I HN -0.306 nan 8.210 nan 0.000 0.515 267 Q N 4.504 124.279 119.800 -0.043 0.000 2.241 267 Q HA 0.444 4.784 4.340 -0.001 0.000 0.254 267 Q C -0.407 175.582 176.000 -0.019 0.000 0.917 267 Q CA -0.886 54.900 55.803 -0.028 0.000 0.919 267 Q CB 2.054 30.780 28.738 -0.020 0.000 1.237 267 Q HN 0.617 nan 8.270 nan 0.000 0.434 268 V N 3.222 123.125 119.914 -0.019 0.000 2.740 268 V HA 0.158 4.278 4.120 -0.001 0.000 0.303 268 V C 0.577 176.663 176.094 -0.014 0.000 1.054 268 V CA -0.027 62.263 62.300 -0.016 0.000 1.106 268 V CB 0.186 31.996 31.823 -0.020 0.000 0.957 268 V HN 0.575 nan 8.190 nan 0.000 0.486 269 I N 6.443 127.005 120.570 -0.014 0.000 2.354 269 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 269 I C -2.161 173.943 176.117 -0.022 0.000 0.989 269 I CA -2.027 59.264 61.300 -0.015 0.000 1.188 269 I CB 1.825 39.817 38.000 -0.013 0.000 1.342 269 I HN 0.469 nan 8.210 nan 0.000 0.457 270 P HA 0.365 nan 4.420 nan 0.000 0.271 270 P C -0.976 176.309 177.300 -0.025 0.000 1.220 270 P CA 0.052 63.139 63.100 -0.022 0.000 0.768 270 P CB 0.807 32.497 31.700 -0.016 0.000 0.848 271 L N 1.027 122.230 121.223 -0.032 0.000 2.469 271 L HA 0.387 4.726 4.340 -0.001 0.000 0.256 271 L C 0.085 176.934 176.870 -0.034 0.000 1.006 271 L CA -0.963 53.855 54.840 -0.037 0.000 0.832 271 L CB 2.372 44.393 42.059 -0.062 0.000 1.421 271 L HN 0.288 nan 8.230 nan 0.000 0.410 272 Q N 1.647 121.434 119.800 -0.022 0.000 2.286 272 Q HA 0.326 4.666 4.340 -0.001 0.000 0.257 272 Q C -0.606 175.379 176.000 -0.025 0.000 0.941 272 Q CA -0.444 55.352 55.803 -0.011 0.000 0.912 272 Q CB 1.122 29.869 28.738 0.015 0.000 1.192 272 Q HN 0.442 nan 8.270 nan 0.000 0.410 273 R N 2.138 122.619 120.500 -0.031 0.000 2.774 273 R HA 0.002 4.341 4.340 -0.001 0.000 0.269 273 R C 0.572 176.861 176.300 -0.017 0.000 1.068 273 R CA -0.499 55.572 56.100 -0.048 0.000 1.180 273 R CB 0.413 30.679 30.300 -0.056 0.000 1.077 273 R HN 0.650 nan 8.270 nan 0.000 0.513 274 D N 1.068 121.448 120.400 -0.033 0.000 2.264 274 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 274 D C 0.603 176.916 176.300 0.022 0.000 0.966 274 D CA 1.321 55.327 54.000 0.010 0.000 0.864 274 D CB -0.027 40.743 40.800 -0.049 0.000 0.933 274 D HN 0.544 nan 8.370 nan 0.000 0.499 275 D N -0.399 119.996 120.400 -0.008 0.000 2.342 275 D HA 0.057 4.697 4.640 -0.001 0.000 0.221 275 D C 0.365 176.665 176.300 0.001 0.000 1.101 275 D CA -0.042 53.956 54.000 -0.004 0.000 0.837 275 D CB -0.000 40.784 40.800 -0.026 0.000 0.938 275 D HN 0.146 nan 8.370 nan 0.000 0.508 276 E N 0.000 120.204 120.200 0.007 0.000 2.725 276 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 276 E CA 0.000 56.405 56.400 0.009 0.000 0.976 276 E CB 0.000 29.700 29.700 0.000 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440