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 1i4t_1_D DATA FIRST_RESID 2 DATA SEQUENCE QAIKCVVVGD GAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVMVDGKPV DATA SEQUENCE NLGLWDTAGL EDYDRLRPLS YPQTDVFLIC FSLVSPASFE NVRAKWYPEV DATA SEQUENCE RHHCPNTPII LVGTKLDLRD DKDTIEKLKE KKLTPITYPQ GLAMAKEIGA DATA SEQUENCE VKYLECSALT QRGLKTVFDE AIRAVLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.020 176.000 0.033 0.000 1.003 2 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 3 A N 3.008 125.847 122.820 0.032 0.000 2.249 3 A HA 0.706 5.026 4.320 0.001 0.000 0.314 3 A C -1.092 176.513 177.584 0.035 0.000 1.290 3 A CA -0.289 51.773 52.037 0.041 0.000 0.893 3 A CB 0.169 19.195 19.000 0.042 0.000 1.165 3 A HN 0.408 nan 8.150 nan 0.000 0.530 4 I N 1.767 122.364 120.570 0.045 0.000 2.433 4 I HA 0.366 4.536 4.170 0.001 0.000 0.292 4 I C 0.211 176.351 176.117 0.037 0.000 1.001 4 I CA -0.255 61.063 61.300 0.030 0.000 1.119 4 I CB 2.111 40.134 38.000 0.038 0.000 1.289 4 I HN 0.631 nan 8.210 nan 0.000 0.438 5 K N 5.713 126.099 120.400 -0.025 0.000 2.316 5 K HA 0.516 4.836 4.320 0.001 0.000 0.267 5 K C -1.349 175.172 176.600 -0.133 0.000 1.025 5 K CA -0.349 55.895 56.287 -0.071 0.000 0.896 5 K CB 0.975 33.343 32.500 -0.220 0.000 1.124 5 K HN 0.769 nan 8.250 nan 0.000 0.451 6 C N 5.210 124.505 119.300 -0.009 0.000 2.322 6 C HA 0.592 5.052 4.460 0.001 0.000 0.324 6 C C -0.675 174.332 174.990 0.029 0.000 1.284 6 C CA -0.446 58.551 59.018 -0.035 0.000 1.606 6 C CB 0.281 28.062 27.740 0.068 0.000 2.251 6 C HN 0.607 nan 8.230 nan 0.000 0.502 7 V N 7.055 126.901 119.914 -0.113 0.000 2.417 7 V HA 0.437 4.558 4.120 0.001 0.000 0.291 7 V C -0.136 176.042 176.094 0.140 0.000 1.024 7 V CA -0.431 61.911 62.300 0.069 0.000 0.861 7 V CB 1.726 33.565 31.823 0.026 0.000 0.985 7 V HN 0.719 nan 8.190 nan 0.000 0.436 8 V N 6.412 126.430 119.914 0.173 0.000 2.350 8 V HA 0.517 4.637 4.120 0.001 0.000 0.276 8 V C 0.155 176.282 176.094 0.055 0.000 1.028 8 V CA -0.237 62.118 62.300 0.092 0.000 0.860 8 V CB 1.398 33.261 31.823 0.067 0.000 0.990 8 V HN 0.757 nan 8.190 nan 0.000 0.453 9 V N 2.053 121.937 119.914 -0.050 0.000 3.181 9 V HA 1.150 5.270 4.120 0.001 0.000 0.314 9 V C 0.119 175.808 176.094 -0.676 0.000 1.173 9 V CA -0.421 61.680 62.300 -0.333 0.000 1.052 9 V CB 1.610 33.254 31.823 -0.300 0.000 1.123 9 V HN 1.551 nan 8.190 nan 0.000 0.454 10 G N 0.015 107.896 108.800 -1.532 0.000 2.801 10 G HA2 0.122 4.083 3.960 0.001 0.000 0.648 10 G HA3 0.122 4.083 3.960 0.001 0.000 0.648 10 G C -0.829 173.864 174.900 -0.345 0.000 1.415 10 G CA -0.309 44.013 45.100 -1.296 0.000 0.887 10 G HN 1.235 nan 8.290 nan 0.000 0.627 11 D N 0.197 120.951 120.400 0.589 0.000 3.587 11 D HA 0.129 4.770 4.640 0.001 0.000 0.190 11 D C 1.479 177.967 176.300 0.313 0.000 1.039 11 D CA 2.108 56.503 54.000 0.658 0.000 0.710 11 D CB 0.360 41.470 40.800 0.516 0.000 1.146 11 D HN 1.070 nan 8.370 nan 0.000 0.552 12 G N 2.042 111.020 108.800 0.295 0.000 2.559 12 G HA2 0.367 4.327 3.960 0.001 0.000 0.235 12 G HA3 0.367 4.327 3.960 0.001 0.000 0.235 12 G C 0.941 175.917 174.900 0.128 0.000 1.266 12 G CA 0.559 45.758 45.100 0.166 0.000 0.847 12 G HN 1.286 nan 8.290 nan 0.000 0.583 13 A N -0.384 122.482 122.820 0.078 0.000 3.526 13 A HA -0.228 4.092 4.320 0.001 0.000 0.254 13 A C 2.041 179.662 177.584 0.063 0.000 1.109 13 A CA 1.955 54.031 52.037 0.065 0.000 1.395 13 A CB -2.283 16.766 19.000 0.082 0.000 1.057 13 A HN 2.199 nan 8.150 nan 0.000 0.901 14 V N -3.119 116.836 119.914 0.067 0.000 2.427 14 V HA 0.431 4.552 4.120 0.001 0.000 0.248 14 V C 2.090 178.192 176.094 0.014 0.000 1.051 14 V CA 2.008 64.339 62.300 0.052 0.000 1.048 14 V CB -0.572 31.285 31.823 0.056 0.000 0.666 14 V HN 2.564 nan 8.190 nan 0.000 0.456 15 G N -0.234 108.564 108.800 -0.004 0.000 2.157 15 G HA2 -0.152 3.809 3.960 0.001 0.000 0.118 15 G HA3 -0.152 3.809 3.960 0.001 0.000 0.118 15 G C 0.422 175.296 174.900 -0.044 0.000 1.032 15 G CA 0.202 45.287 45.100 -0.024 0.000 0.697 15 G HN 0.459 nan 8.290 nan 0.000 0.495 16 K N -0.283 120.091 120.400 -0.044 0.000 2.057 16 K HA -0.047 4.273 4.320 0.001 0.000 0.207 16 K C 2.530 179.106 176.600 -0.040 0.000 1.049 16 K CA 1.831 58.096 56.287 -0.037 0.000 0.931 16 K CB -0.173 32.306 32.500 -0.034 0.000 0.714 16 K HN 0.318 nan 8.250 nan 0.000 0.440 17 T N 0.828 115.342 114.554 -0.066 0.000 2.737 17 T HA -0.138 4.213 4.350 0.001 0.000 0.265 17 T C 2.123 176.711 174.700 -0.186 0.000 1.038 17 T CA 1.100 63.141 62.100 -0.098 0.000 1.144 17 T CB -0.383 68.429 68.868 -0.093 0.000 0.866 17 T HN 0.290 nan 8.240 nan 0.000 0.434 18 C N 1.070 120.243 119.300 -0.211 0.000 2.419 18 C HA 0.090 4.551 4.460 0.001 0.000 0.281 18 C C 2.595 177.503 174.990 -0.136 0.000 1.336 18 C CA 0.016 58.853 59.018 -0.302 0.000 1.770 18 C CB -1.371 26.098 27.740 -0.451 0.000 1.929 18 C HN 0.473 nan 8.230 nan 0.000 0.509 19 L N 0.110 121.297 121.223 -0.060 0.000 2.141 19 L HA -0.025 4.316 4.340 0.001 0.000 0.209 19 L C 2.113 179.033 176.870 0.083 0.000 1.094 19 L CA 1.878 56.741 54.840 0.040 0.000 0.763 19 L CB -0.327 41.754 42.059 0.036 0.000 0.908 19 L HN 0.290 nan 8.230 nan 0.000 0.437 20 L N -1.654 119.530 121.223 -0.064 0.000 2.354 20 L HA 0.012 4.353 4.340 0.001 0.000 0.212 20 L C 2.222 178.810 176.870 -0.470 0.000 1.091 20 L CA 0.482 55.206 54.840 -0.194 0.000 0.828 20 L CB -0.122 41.759 42.059 -0.297 0.000 0.973 20 L HN 0.179 nan 8.230 nan 0.000 0.461 21 I N -1.280 118.994 120.570 -0.493 0.000 2.480 21 I HA -0.186 3.984 4.170 0.001 0.000 0.251 21 I C 2.711 178.711 176.117 -0.194 0.000 1.124 21 I CA 0.714 61.761 61.300 -0.422 0.000 1.444 21 I CB -0.023 37.786 38.000 -0.319 0.000 1.098 21 I HN 0.150 nan 8.210 nan 0.000 0.428 22 S N 0.513 116.150 115.700 -0.105 0.000 2.348 22 S HA -0.268 4.203 4.470 0.001 0.000 0.221 22 S C 2.219 176.818 174.600 -0.002 0.000 1.033 22 S CA 1.512 59.715 58.200 0.006 0.000 1.010 22 S CB -0.425 62.835 63.200 0.100 0.000 0.891 22 S HN 0.492 nan 8.310 nan 0.000 0.442 23 Y N 2.355 122.572 120.300 -0.139 0.000 2.224 23 Y HA -0.125 4.426 4.550 0.001 0.000 0.289 23 Y C 2.675 178.417 175.900 -0.263 0.000 1.146 23 Y CA 2.327 60.291 58.100 -0.227 0.000 1.182 23 Y CB -0.950 37.241 38.460 -0.449 0.000 0.983 23 Y HN 0.516 nan 8.280 nan 0.000 0.524 24 T N -4.434 109.869 114.554 -0.418 0.000 3.031 24 T HA -0.020 4.331 4.350 0.001 0.000 0.254 24 T C 1.537 176.082 174.700 -0.259 0.000 1.060 24 T CA 1.125 62.961 62.100 -0.439 0.000 1.135 24 T CB -0.715 68.009 68.868 -0.240 0.000 0.896 24 T HN 0.417 nan 8.240 nan 0.000 0.472 25 T N -1.233 113.217 114.554 -0.173 0.000 3.003 25 T HA 0.247 4.597 4.350 0.001 0.000 0.261 25 T C 0.477 175.130 174.700 -0.078 0.000 1.003 25 T CA -0.304 61.735 62.100 -0.102 0.000 0.917 25 T CB -0.348 68.488 68.868 -0.053 0.000 1.084 25 T HN 0.331 nan 8.240 nan 0.000 0.522 26 N N 1.858 120.509 118.700 -0.083 0.000 2.708 26 N HA -0.098 4.642 4.740 0.001 0.000 0.255 26 N C -0.417 175.093 175.510 0.001 0.000 1.046 26 N CA 0.930 53.958 53.050 -0.037 0.000 0.715 26 N CB -1.533 36.926 38.487 -0.046 0.000 0.895 26 N HN 0.977 nan 8.380 nan 0.000 0.545 27 A N 0.375 123.207 122.820 0.021 0.000 2.555 27 A HA 0.561 4.881 4.320 0.001 0.000 0.297 27 A C -0.738 176.909 177.584 0.106 0.000 1.060 27 A CA -0.704 51.370 52.037 0.061 0.000 0.710 27 A CB 0.875 19.897 19.000 0.036 0.000 1.282 27 A HN 0.124 nan 8.150 nan 0.000 0.399 28 F N 3.016 122.952 119.950 -0.023 0.000 2.484 28 F HA 0.462 4.989 4.527 0.001 0.000 0.360 28 F C -1.500 174.288 175.800 -0.020 0.000 1.101 28 F CA -1.221 56.764 58.000 -0.025 0.000 1.251 28 F CB 1.297 40.283 39.000 -0.023 0.000 1.132 28 F HN 0.410 nan 8.300 nan 0.000 0.570 29 P HA -0.032 nan 4.420 nan 0.000 0.234 29 P C 0.709 177.899 177.300 -0.183 0.000 1.162 29 P CA 0.805 63.723 63.100 -0.304 0.000 0.759 29 P CB -0.213 31.245 31.700 -0.402 0.000 0.813 30 G N 1.631 110.367 108.800 -0.106 0.000 2.332 30 G HA2 -0.008 3.953 3.960 0.001 0.000 0.311 30 G HA3 -0.008 3.953 3.960 0.001 0.000 0.311 30 G C -0.282 174.628 174.900 0.018 0.000 1.392 30 G CA 0.190 45.323 45.100 0.055 0.000 1.110 30 G HN 0.340 nan 8.290 nan 0.000 0.594 31 E N -2.934 117.238 120.200 -0.046 0.000 2.332 31 E HA -0.309 4.041 4.350 0.001 0.000 0.162 31 E C 0.014 176.562 176.600 -0.086 0.000 1.637 31 E CA 1.360 57.645 56.400 -0.192 0.000 0.654 31 E CB -2.560 27.117 29.700 -0.038 0.000 1.072 31 E HN 1.153 nan 8.360 nan 0.000 0.336 32 Y N -1.102 119.199 120.300 0.002 0.000 3.724 32 Y HA -0.313 4.237 4.550 0.001 0.000 0.385 32 Y C 0.902 176.786 175.900 -0.027 0.000 1.290 32 Y CA 0.452 58.546 58.100 -0.010 0.000 1.965 32 Y CB -1.053 37.401 38.460 -0.010 0.000 0.866 32 Y HN 0.671 nan 8.280 nan 0.000 0.436 33 I N 0.017 120.642 120.570 0.092 0.000 7.634 33 I HA -0.146 4.025 4.170 0.001 0.000 0.126 33 I C -2.081 174.049 176.117 0.022 0.000 1.842 33 I CA 0.096 61.402 61.300 0.011 0.000 2.040 33 I CB -0.961 37.029 38.000 -0.016 0.000 3.684 33 I HN 0.114 nan 8.210 nan 0.000 0.170 34 P HA 0.176 nan 4.420 nan 0.000 0.275 34 P C -0.015 177.279 177.300 -0.010 0.000 1.227 34 P CA 0.293 63.401 63.100 0.012 0.000 0.781 34 P CB 0.573 32.293 31.700 0.032 0.000 0.906 35 T N 1.056 115.594 114.554 -0.027 0.000 1.852 35 T HA -0.098 4.253 4.350 0.001 0.000 0.699 35 T C 0.744 175.394 174.700 -0.084 0.000 0.995 35 T CA 0.230 62.299 62.100 -0.052 0.000 3.772 35 T CB -1.190 67.643 68.868 -0.058 0.000 1.553 35 T HN 0.239 nan 8.240 nan 0.000 0.307 36 V N 4.884 124.720 119.914 -0.131 0.000 2.999 36 V HA 0.121 4.242 4.120 0.001 0.000 0.307 36 V C 1.439 177.406 176.094 -0.210 0.000 1.084 36 V CA 0.146 62.266 62.300 -0.300 0.000 1.155 36 V CB -0.494 31.070 31.823 -0.431 0.000 0.975 36 V HN 1.010 nan 8.190 nan 0.000 0.490 37 F N -0.772 119.145 119.950 -0.056 0.000 3.079 37 F HA -0.231 4.296 4.527 0.001 0.000 0.285 37 F C 0.951 176.668 175.800 -0.138 0.000 0.819 37 F CA 1.080 59.033 58.000 -0.079 0.000 1.067 37 F CB -1.123 37.844 39.000 -0.056 0.000 1.263 37 F HN 0.655 nan 8.300 nan 0.000 0.458 38 D N 1.000 121.348 120.400 -0.087 0.000 2.344 38 D HA 0.188 4.828 4.640 0.001 0.000 0.244 38 D C 0.183 176.211 176.300 -0.454 0.000 1.134 38 D CA 0.160 53.987 54.000 -0.289 0.000 0.930 38 D CB 0.636 41.201 40.800 -0.393 0.000 1.175 38 D HN 0.124 nan 8.370 nan 0.000 0.437 39 N N 0.833 119.168 118.700 -0.608 0.000 2.362 39 N HA 0.340 5.080 4.740 0.001 0.000 0.299 39 N C -1.083 173.986 175.510 -0.735 0.000 1.170 39 N CA -0.350 52.363 53.050 -0.561 0.000 0.825 39 N CB 1.378 39.514 38.487 -0.585 0.000 1.299 39 N HN 0.322 nan 8.380 nan 0.000 0.502 40 Y N -0.629 119.615 120.300 -0.093 0.000 2.570 40 Y HA 0.518 5.069 4.550 0.001 0.000 0.345 40 Y C 0.396 176.291 175.900 -0.008 0.000 1.014 40 Y CA -0.822 57.250 58.100 -0.047 0.000 1.063 40 Y CB 1.798 40.246 38.460 -0.020 0.000 1.272 40 Y HN 0.491 nan 8.280 nan 0.000 0.477 41 S N 0.425 116.206 115.700 0.135 0.000 2.618 41 S HA 1.000 5.471 4.470 0.001 0.000 0.277 41 S C -1.240 173.392 174.600 0.053 0.000 1.138 41 S CA -0.704 57.556 58.200 0.100 0.000 0.844 41 S CB 2.206 65.441 63.200 0.058 0.000 1.127 41 S HN 1.250 nan 8.310 nan 0.000 0.474 42 A N 1.297 124.146 122.820 0.048 0.000 2.547 42 A HA 0.748 5.068 4.320 0.001 0.000 0.297 42 A C -1.619 175.972 177.584 0.012 0.000 1.056 42 A CA -0.896 51.132 52.037 -0.016 0.000 0.688 42 A CB 1.222 20.169 19.000 -0.089 0.000 1.282 42 A HN 0.701 nan 8.150 nan 0.000 0.400 43 N N 1.007 119.697 118.700 -0.016 0.000 2.444 43 N HA 0.549 5.290 4.740 0.001 0.000 0.262 43 N C -0.675 174.835 175.510 -0.001 0.000 0.974 43 N CA -0.084 52.968 53.050 0.003 0.000 0.933 43 N CB 1.835 40.319 38.487 -0.005 0.000 1.137 43 N HN 0.910 nan 8.380 nan 0.000 0.498 44 V N -0.360 119.571 119.914 0.028 0.000 2.876 44 V HA 0.572 4.692 4.120 0.001 0.000 0.312 44 V C -0.155 175.961 176.094 0.037 0.000 1.085 44 V CA -0.989 61.332 62.300 0.035 0.000 0.945 44 V CB 2.442 34.311 31.823 0.077 0.000 1.017 44 V HN 0.340 nan 8.190 nan 0.000 0.428 45 M N 3.687 123.305 119.600 0.031 0.000 2.111 45 M HA 0.411 4.891 4.480 0.001 0.000 0.351 45 M C -0.646 175.676 176.300 0.036 0.000 1.214 45 M CA -0.205 55.112 55.300 0.028 0.000 1.120 45 M CB 0.881 33.492 32.600 0.019 0.000 1.443 45 M HN 0.628 nan 8.290 nan 0.000 0.429 46 V N 4.840 124.778 119.914 0.040 0.000 2.270 46 V HA 0.186 4.306 4.120 0.001 0.000 0.263 46 V C -0.191 175.922 176.094 0.032 0.000 1.066 46 V CA -0.591 61.734 62.300 0.042 0.000 0.857 46 V CB -0.054 31.799 31.823 0.049 0.000 1.099 46 V HN 0.834 nan 8.190 nan 0.000 0.476 47 D N 4.192 124.609 120.400 0.028 0.000 3.187 47 D HA -0.156 4.485 4.640 0.001 0.000 0.244 47 D C 1.281 177.593 176.300 0.020 0.000 1.114 47 D CA 1.172 55.186 54.000 0.023 0.000 0.920 47 D CB -0.869 39.944 40.800 0.023 0.000 0.970 47 D HN 1.171 nan 8.370 nan 0.000 0.418 48 G N 0.748 109.559 108.800 0.018 0.000 2.244 48 G HA2 -0.374 3.587 3.960 0.001 0.000 0.274 48 G HA3 -0.374 3.587 3.960 0.001 0.000 0.274 48 G C 0.211 175.121 174.900 0.016 0.000 1.002 48 G CA 1.240 46.349 45.100 0.016 0.000 0.740 48 G HN 0.553 nan 8.290 nan 0.000 0.516 49 K N 0.169 120.581 120.400 0.020 0.000 2.345 49 K HA 0.482 4.803 4.320 0.001 0.000 0.255 49 K C -3.002 173.612 176.600 0.023 0.000 0.934 49 K CA -2.131 54.168 56.287 0.021 0.000 0.801 49 K CB 2.620 35.134 32.500 0.023 0.000 1.137 49 K HN -0.094 nan 8.250 nan 0.000 0.424 50 P HA 0.176 nan 4.420 nan 0.000 0.292 50 P C -1.102 176.215 177.300 0.028 0.000 1.326 50 P CA -0.435 62.678 63.100 0.022 0.000 0.787 50 P CB 0.898 32.609 31.700 0.017 0.000 0.903 51 V N 4.222 124.157 119.914 0.034 0.000 2.495 51 V HA 0.345 4.466 4.120 0.001 0.000 0.298 51 V C 0.156 176.279 176.094 0.048 0.000 1.031 51 V CA -0.651 61.674 62.300 0.043 0.000 0.871 51 V CB 1.994 33.850 31.823 0.054 0.000 0.988 51 V HN 0.467 nan 8.190 nan 0.000 0.432 52 N N 4.438 123.167 118.700 0.049 0.000 2.500 52 N HA 0.219 4.959 4.740 0.001 0.000 0.236 52 N C -1.101 174.455 175.510 0.076 0.000 1.022 52 N CA -0.414 52.668 53.050 0.054 0.000 0.935 52 N CB 1.282 39.797 38.487 0.047 0.000 1.147 52 N HN 0.548 nan 8.380 nan 0.000 0.512 53 L N 3.682 124.961 121.223 0.093 0.000 2.255 53 L HA 0.530 4.871 4.340 0.001 0.000 0.289 53 L C 0.446 177.411 176.870 0.158 0.000 1.046 53 L CA -0.468 54.451 54.840 0.131 0.000 0.816 53 L CB 0.770 42.930 42.059 0.167 0.000 1.197 53 L HN 0.495 nan 8.230 nan 0.000 0.427 54 G N 6.470 115.379 108.800 0.182 0.000 2.320 54 G HA2 0.528 4.488 3.960 0.001 0.000 0.300 54 G HA3 0.528 4.488 3.960 0.001 0.000 0.300 54 G C -0.925 174.186 174.900 0.351 0.000 1.126 54 G CA -0.517 44.738 45.100 0.258 0.000 0.896 54 G HN 0.572 nan 8.290 nan 0.000 0.436 55 L N 2.292 123.726 121.223 0.352 0.000 2.298 55 L HA 0.422 4.763 4.340 0.001 0.000 0.284 55 L C -0.979 176.136 176.870 0.407 0.000 1.013 55 L CA -0.850 54.229 54.840 0.398 0.000 0.824 55 L CB 1.687 43.960 42.059 0.355 0.000 1.221 55 L HN 0.456 nan 8.230 nan 0.000 0.418 56 W N 2.225 123.598 121.300 0.122 0.000 2.391 56 W HA 0.349 5.009 4.660 0.000 0.000 0.311 56 W C 0.194 176.792 176.519 0.133 0.000 1.087 56 W CA -0.416 56.995 57.345 0.109 0.000 1.209 56 W CB 1.043 30.546 29.460 0.073 0.000 1.273 56 W HN 0.310 nan 8.180 nan 0.000 0.482 57 D N 1.339 121.898 120.400 0.265 0.000 2.253 57 D HA 0.528 5.169 4.640 0.001 0.000 0.249 57 D C 0.132 176.549 176.300 0.196 0.000 1.049 57 D CA 0.112 54.241 54.000 0.214 0.000 0.929 57 D CB 1.446 42.369 40.800 0.205 0.000 1.176 57 D HN 0.343 nan 8.370 nan 0.000 0.437 58 T N -1.319 113.323 114.554 0.147 0.000 2.831 58 T HA 0.828 5.179 4.350 0.001 0.000 0.287 58 T C -0.766 173.976 174.700 0.071 0.000 1.070 58 T CA -0.980 61.201 62.100 0.135 0.000 1.010 58 T CB 1.173 70.131 68.868 0.149 0.000 1.264 58 T HN 0.358 nan 8.240 nan 0.000 0.532 59 A N -0.486 122.372 122.820 0.063 0.000 2.330 59 A HA 0.762 5.083 4.320 0.001 0.000 0.327 59 A C 1.009 178.682 177.584 0.148 0.000 1.155 59 A CA -0.438 51.579 52.037 -0.034 0.000 0.803 59 A CB 0.932 19.674 19.000 -0.430 0.000 1.208 59 A HN 1.274 nan 8.150 nan 0.000 0.477 60 G N 1.234 110.137 108.800 0.171 0.000 3.088 60 G HA2 0.347 4.308 3.960 0.001 0.000 0.217 60 G HA3 0.347 4.308 3.960 0.001 0.000 0.217 60 G C 0.311 175.430 174.900 0.366 0.000 1.159 60 G CA -0.046 45.278 45.100 0.373 0.000 0.760 60 G HN 0.564 nan 8.290 nan 0.000 0.550 61 L N 0.700 122.100 121.223 0.295 0.000 2.305 61 L HA 0.291 4.632 4.340 0.001 0.000 0.281 61 L C 1.212 178.259 176.870 0.295 0.000 1.085 61 L CA -0.569 54.438 54.840 0.280 0.000 0.813 61 L CB 1.357 43.587 42.059 0.285 0.000 1.157 61 L HN 0.171 nan 8.230 nan 0.000 0.436 62 E N 1.372 121.675 120.200 0.172 0.000 2.200 62 E HA -0.309 4.042 4.350 0.001 0.000 0.211 62 E C 1.068 177.731 176.600 0.106 0.000 1.048 62 E CA 2.172 58.635 56.400 0.105 0.000 0.851 62 E CB -0.037 29.691 29.700 0.047 0.000 0.747 62 E HN 0.720 nan 8.360 nan 0.000 0.462 63 D N -0.194 120.270 120.400 0.107 0.000 2.228 63 D HA -0.185 4.456 4.640 0.001 0.000 0.203 63 D C 1.105 177.293 176.300 -0.188 0.000 0.988 63 D CA 1.235 55.205 54.000 -0.050 0.000 0.864 63 D CB -0.241 40.497 40.800 -0.104 0.000 0.928 63 D HN 0.423 nan 8.370 nan 0.000 0.469 64 Y N 0.812 121.157 120.300 0.075 0.000 2.524 64 Y HA 0.099 4.649 4.550 0.001 0.000 0.266 64 Y C 1.617 177.555 175.900 0.064 0.000 1.180 64 Y CA -0.420 57.719 58.100 0.065 0.000 1.244 64 Y CB 0.273 38.799 38.460 0.109 0.000 1.125 64 Y HN -0.194 nan 8.280 nan 0.000 0.524 65 D N 0.485 120.976 120.400 0.151 0.000 2.144 65 D HA -0.138 4.502 4.640 0.001 0.000 0.199 65 D C 1.864 178.201 176.300 0.061 0.000 0.984 65 D CA 1.139 55.206 54.000 0.112 0.000 0.834 65 D CB 0.254 41.088 40.800 0.057 0.000 0.955 65 D HN 0.284 nan 8.370 nan 0.000 0.465 66 R N 0.452 120.964 120.500 0.020 0.000 2.075 66 R HA -0.018 4.323 4.340 0.001 0.000 0.232 66 R C 1.878 178.170 176.300 -0.013 0.000 1.126 66 R CA 0.623 56.721 56.100 -0.004 0.000 0.963 66 R CB -0.458 29.825 30.300 -0.028 0.000 0.858 66 R HN 0.261 nan 8.270 nan 0.000 0.435 67 L N -1.919 119.299 121.223 -0.009 0.000 2.912 67 L HA 0.446 4.787 4.340 0.001 0.000 0.240 67 L C 1.342 178.192 176.870 -0.033 0.000 1.262 67 L CA -0.009 54.816 54.840 -0.025 0.000 1.058 67 L CB 0.451 42.494 42.059 -0.026 0.000 1.383 67 L HN -0.064 nan 8.230 nan 0.000 0.512 68 R N 0.939 121.402 120.500 -0.062 0.000 2.087 68 R HA 0.160 4.501 4.340 0.001 0.000 0.216 68 R C -0.542 175.399 176.300 -0.598 0.000 1.114 68 R CA 0.519 56.518 56.100 -0.168 0.000 1.002 68 R CB -0.801 29.498 30.300 -0.001 0.000 0.903 68 R HN 0.313 nan 8.270 nan 0.000 0.445 69 P HA -0.112 nan 4.420 nan 0.000 0.223 69 P C 0.881 177.890 177.300 -0.486 0.000 1.144 69 P CA 1.085 63.697 63.100 -0.813 0.000 0.783 69 P CB -0.037 31.228 31.700 -0.726 0.000 0.771 70 L N -0.942 120.105 121.223 -0.294 0.000 2.275 70 L HA -0.116 4.224 4.340 0.001 0.000 0.215 70 L C 2.173 178.995 176.870 -0.081 0.000 1.119 70 L CA 1.721 56.485 54.840 -0.127 0.000 0.790 70 L CB -0.817 41.209 42.059 -0.055 0.000 0.919 70 L HN 0.156 nan 8.230 nan 0.000 0.443 71 S N -2.217 113.396 115.700 -0.144 0.000 2.524 71 S HA -0.029 4.441 4.470 0.001 0.000 0.216 71 S C 1.759 176.243 174.600 -0.193 0.000 0.987 71 S CA -0.172 58.004 58.200 -0.040 0.000 0.909 71 S CB -0.217 63.143 63.200 0.266 0.000 0.781 71 S HN 0.271 nan 8.310 nan 0.000 0.521 72 Y N 3.244 123.505 120.300 -0.066 0.000 2.200 72 Y HA 0.225 4.776 4.550 0.001 0.000 0.290 72 Y C -1.514 174.329 175.900 -0.095 0.000 1.137 72 Y CA -1.395 56.706 58.100 0.002 0.000 1.163 72 Y CB -2.148 36.403 38.460 0.153 0.000 0.988 72 Y HN 0.263 nan 8.280 nan 0.000 0.518 73 P HA -0.124 nan 4.420 nan 0.000 0.264 73 P C -0.116 177.121 177.300 -0.106 0.000 1.179 73 P CA 0.818 63.917 63.100 -0.003 0.000 0.763 73 P CB 0.512 32.209 31.700 -0.004 0.000 0.806 74 Q N -1.794 117.964 119.800 -0.071 0.000 2.502 74 Q HA -0.116 4.225 4.340 0.001 0.000 0.273 74 Q C -0.368 175.524 176.000 -0.181 0.000 1.127 74 Q CA 1.126 56.867 55.803 -0.103 0.000 0.952 74 Q CB -2.654 26.025 28.738 -0.100 0.000 1.333 74 Q HN 0.560 nan 8.270 nan 0.000 0.494 75 T N 0.063 114.496 114.554 -0.201 0.000 2.922 75 T HA 0.300 4.650 4.350 0.001 0.000 0.285 75 T C 0.932 175.494 174.700 -0.231 0.000 1.005 75 T CA -0.488 61.409 62.100 -0.337 0.000 1.061 75 T CB 0.812 69.310 68.868 -0.617 0.000 1.007 75 T HN 0.008 nan 8.240 nan 0.000 0.502 76 D N 0.360 120.618 120.400 -0.237 0.000 2.441 76 D HA 0.278 4.919 4.640 0.001 0.000 0.210 76 D C -0.089 176.141 176.300 -0.116 0.000 1.102 76 D CA 0.307 54.230 54.000 -0.128 0.000 0.840 76 D CB 1.069 41.821 40.800 -0.079 0.000 0.990 76 D HN 0.268 nan 8.370 nan 0.000 0.505 77 V N 0.702 120.486 119.914 -0.217 0.000 2.881 77 V HA 0.251 4.372 4.120 0.001 0.000 0.275 77 V C -1.990 173.978 176.094 -0.210 0.000 1.518 77 V CA -0.764 61.461 62.300 -0.125 0.000 0.936 77 V CB 0.875 32.664 31.823 -0.057 0.000 1.165 77 V HN -0.149 nan 8.190 nan 0.000 0.447 78 F N 6.154 126.084 119.950 -0.034 0.000 2.425 78 F HA 0.721 5.249 4.527 0.002 0.000 0.331 78 F C 0.352 176.127 175.800 -0.042 0.000 1.085 78 F CA -0.709 57.267 58.000 -0.040 0.000 1.028 78 F CB 1.906 40.870 39.000 -0.059 0.000 1.177 78 F HN 0.357 nan 8.300 nan 0.000 0.487 79 L N 5.103 126.422 121.223 0.159 0.000 2.408 79 L HA 0.441 4.782 4.340 0.001 0.000 0.257 79 L C -0.724 176.163 176.870 0.028 0.000 1.053 79 L CA -0.319 54.543 54.840 0.036 0.000 0.922 79 L CB 0.576 42.587 42.059 -0.079 0.000 1.261 79 L HN 0.505 nan 8.230 nan 0.000 0.458 80 I N 1.826 122.430 120.570 0.057 0.000 2.517 80 I HA 0.115 4.286 4.170 0.001 0.000 0.285 80 I C 0.160 176.318 176.117 0.068 0.000 1.106 80 I CA 0.144 61.456 61.300 0.018 0.000 1.402 80 I CB 0.700 38.770 38.000 0.117 0.000 1.399 80 I HN 0.584 nan 8.210 nan 0.000 0.535 81 C N 6.691 125.976 119.300 -0.025 0.000 2.399 81 C HA 0.831 5.292 4.460 0.001 0.000 0.348 81 C C -0.244 174.874 174.990 0.213 0.000 1.183 81 C CA -0.532 58.506 59.018 0.035 0.000 2.023 81 C CB 1.034 28.727 27.740 -0.079 0.000 2.361 81 C HN 0.729 nan 8.230 nan 0.000 0.521 82 F N -0.696 119.305 119.950 0.085 0.000 2.719 82 F HA 0.636 5.164 4.527 0.001 0.000 0.309 82 F C -0.728 175.144 175.800 0.120 0.000 1.138 82 F CA -0.722 57.370 58.000 0.152 0.000 0.943 82 F CB 0.865 40.027 39.000 0.269 0.000 1.304 82 F HN 0.415 nan 8.300 nan 0.000 0.445 83 S N 2.048 117.844 115.700 0.159 0.000 2.457 83 S HA 0.480 4.950 4.470 0.001 0.000 0.289 83 S C 0.693 175.367 174.600 0.123 0.000 1.163 83 S CA -0.777 57.440 58.200 0.028 0.000 1.078 83 S CB 0.693 63.942 63.200 0.081 0.000 0.987 83 S HN 0.787 nan 8.310 nan 0.000 0.482 84 L N 4.640 125.852 121.223 -0.018 0.000 2.456 84 L HA 0.001 4.342 4.340 0.001 0.000 0.224 84 L C 1.324 178.231 176.870 0.061 0.000 1.148 84 L CA 0.509 55.380 54.840 0.052 0.000 0.825 84 L CB -0.299 41.750 42.059 -0.016 0.000 0.937 84 L HN 0.561 nan 8.230 nan 0.000 0.450 85 V N -2.606 117.343 119.914 0.059 0.000 3.621 85 V HA 0.060 4.181 4.120 0.001 0.000 0.285 85 V C 0.952 177.096 176.094 0.083 0.000 1.346 85 V CA 0.289 62.623 62.300 0.057 0.000 1.104 85 V CB 0.487 32.334 31.823 0.041 0.000 0.913 85 V HN 0.283 nan 8.190 nan 0.000 0.432 86 S N 1.870 117.646 115.700 0.126 0.000 2.532 86 S HA 0.364 4.835 4.470 0.001 0.000 0.256 86 S C -1.160 173.561 174.600 0.202 0.000 1.298 86 S CA -1.249 57.041 58.200 0.150 0.000 1.166 86 S CB 1.428 64.724 63.200 0.159 0.000 1.022 86 S HN 0.195 nan 8.310 nan 0.000 0.480 87 P HA -0.111 nan 4.420 nan 0.000 0.216 87 P C 1.460 178.884 177.300 0.206 0.000 1.150 87 P CA 1.378 64.593 63.100 0.192 0.000 0.837 87 P CB 0.022 31.799 31.700 0.128 0.000 0.786 88 A N 0.272 123.182 122.820 0.150 0.000 1.917 88 A HA -0.182 4.138 4.320 0.001 0.000 0.219 88 A C 2.502 180.173 177.584 0.143 0.000 1.182 88 A CA 2.370 54.479 52.037 0.120 0.000 0.633 88 A CB -1.547 17.511 19.000 0.097 0.000 0.819 88 A HN 0.218 nan 8.150 nan 0.000 0.448 89 S N -0.999 114.825 115.700 0.207 0.000 2.349 89 S HA -0.130 4.340 4.470 0.001 0.000 0.216 89 S C 1.633 176.398 174.600 0.275 0.000 1.033 89 S CA 1.309 59.668 58.200 0.265 0.000 1.021 89 S CB -0.705 62.691 63.200 0.326 0.000 0.968 89 S HN 0.647 nan 8.310 nan 0.000 0.426 90 F N 2.872 122.910 119.950 0.146 0.000 2.079 90 F HA -0.314 4.213 4.527 0.001 0.000 0.296 90 F C 2.270 177.992 175.800 -0.130 0.000 1.084 90 F CA 2.258 60.187 58.000 -0.119 0.000 1.236 90 F CB -0.806 38.087 39.000 -0.179 0.000 0.984 90 F HN 0.177 nan 8.300 nan 0.000 0.488 91 E N 0.645 120.721 120.200 -0.205 0.000 2.085 91 E HA -0.220 4.131 4.350 0.001 0.000 0.194 91 E C 1.869 178.336 176.600 -0.221 0.000 0.994 91 E CA 1.787 58.005 56.400 -0.304 0.000 0.801 91 E CB -0.655 28.978 29.700 -0.112 0.000 0.743 91 E HN 0.499 nan 8.360 nan 0.000 0.453 92 N N -0.148 118.503 118.700 -0.082 0.000 2.520 92 N HA -0.104 4.636 4.740 0.001 0.000 0.185 92 N C 1.598 177.100 175.510 -0.013 0.000 1.068 92 N CA 0.787 53.797 53.050 -0.065 0.000 0.911 92 N CB 0.083 38.564 38.487 -0.010 0.000 0.961 92 N HN 0.101 nan 8.380 nan 0.000 0.446 93 V N 1.970 121.892 119.914 0.012 0.000 2.392 93 V HA -0.247 3.873 4.120 0.001 0.000 0.249 93 V C 2.475 178.591 176.094 0.038 0.000 1.059 93 V CA 1.963 64.327 62.300 0.108 0.000 1.051 93 V CB -0.357 31.386 31.823 -0.133 0.000 0.658 93 V HN 0.492 nan 8.190 nan 0.000 0.455 94 R N 0.318 120.747 120.500 -0.117 0.000 2.175 94 R HA 0.266 4.607 4.340 0.001 0.000 0.202 94 R C 2.244 178.526 176.300 -0.029 0.000 1.018 94 R CA 0.992 57.047 56.100 -0.075 0.000 1.029 94 R CB -0.541 29.638 30.300 -0.201 0.000 0.959 94 R HN 0.280 nan 8.270 nan 0.000 0.480 95 A N 1.668 124.428 122.820 -0.099 0.000 1.877 95 A HA -0.155 4.166 4.320 0.001 0.000 0.216 95 A C 2.080 179.574 177.584 -0.150 0.000 1.186 95 A CA 1.830 53.800 52.037 -0.112 0.000 0.620 95 A CB -0.249 18.675 19.000 -0.127 0.000 0.822 95 A HN 0.416 nan 8.150 nan 0.000 0.443 96 K N -2.598 117.652 120.400 -0.250 0.000 2.354 96 K HA 0.059 4.380 4.320 0.001 0.000 0.210 96 K C 1.855 178.240 176.600 -0.358 0.000 1.184 96 K CA 0.122 56.159 56.287 -0.417 0.000 0.880 96 K CB -0.243 31.808 32.500 -0.748 0.000 1.328 96 K HN 0.499 nan 8.250 nan 0.000 0.466 97 W N 0.557 121.873 121.300 0.027 0.000 2.353 97 W HA -0.225 4.436 4.660 0.001 0.000 0.319 97 W C 2.221 178.726 176.519 -0.022 0.000 1.207 97 W CA 1.116 58.472 57.345 0.019 0.000 1.291 97 W CB -0.804 28.688 29.460 0.053 0.000 1.159 97 W HN 0.209 nan 8.180 nan 0.000 0.478 98 Y N 1.810 122.182 120.300 0.120 0.000 2.069 98 Y HA -0.243 4.308 4.550 0.001 0.000 0.278 98 Y C -0.729 175.146 175.900 -0.042 0.000 1.175 98 Y CA 1.933 60.036 58.100 0.005 0.000 1.134 98 Y CB -2.021 36.423 38.460 -0.027 0.000 0.965 98 Y HN -0.174 nan 8.280 nan 0.000 0.498 99 P HA -0.154 nan 4.420 nan 0.000 0.216 99 P C 1.464 178.627 177.300 -0.228 0.000 1.153 99 P CA 2.259 65.175 63.100 -0.307 0.000 0.848 99 P CB -0.076 31.543 31.700 -0.135 0.000 0.787 100 E N -0.286 119.833 120.200 -0.134 0.000 2.017 100 E HA -0.143 4.208 4.350 0.001 0.000 0.193 100 E C 1.924 178.455 176.600 -0.115 0.000 0.997 100 E CA 1.267 57.623 56.400 -0.074 0.000 0.804 100 E CB -0.486 29.260 29.700 0.077 0.000 0.757 100 E HN -0.133 nan 8.360 nan 0.000 0.448 101 V N 1.684 121.450 119.914 -0.248 0.000 2.317 101 V HA -0.310 3.811 4.120 0.001 0.000 0.251 101 V C 2.498 178.304 176.094 -0.481 0.000 1.065 101 V CA 1.908 63.816 62.300 -0.654 0.000 1.049 101 V CB -0.580 30.731 31.823 -0.853 0.000 0.651 101 V HN 0.249 nan 8.190 nan 0.000 0.450 102 R N -0.954 119.318 120.500 -0.381 0.000 2.090 102 R HA -0.073 4.267 4.340 0.001 0.000 0.228 102 R C 2.248 178.421 176.300 -0.212 0.000 1.110 102 R CA 1.185 57.098 56.100 -0.311 0.000 0.973 102 R CB -1.164 28.866 30.300 -0.449 0.000 0.869 102 R HN 0.671 nan 8.270 nan 0.000 0.440 103 H N 0.414 119.281 119.070 -0.338 0.000 2.460 103 H HA -0.146 4.410 4.556 0.001 0.000 0.297 103 H C 1.078 176.173 175.328 -0.388 0.000 1.103 103 H CA 1.576 57.399 56.048 -0.376 0.000 1.292 103 H CB 0.316 29.793 29.762 -0.476 0.000 1.376 103 H HN 0.302 nan 8.280 nan 0.000 0.531 104 H N -1.621 117.520 119.070 0.117 0.000 2.422 104 H HA 0.176 4.733 4.556 0.001 0.000 0.303 104 H C 0.691 176.042 175.328 0.038 0.000 1.033 104 H CA 0.499 56.626 56.048 0.131 0.000 1.335 104 H CB 0.081 29.977 29.762 0.223 0.000 1.458 104 H HN 0.182 nan 8.280 nan 0.000 0.556 105 C N 4.724 124.074 119.300 0.083 0.000 2.955 105 C HA 0.240 4.701 4.460 0.001 0.000 0.262 105 C C -2.171 172.814 174.990 -0.008 0.000 1.279 105 C CA -1.165 57.895 59.018 0.070 0.000 1.615 105 C CB 0.392 28.249 27.740 0.195 0.000 1.755 105 C HN 0.245 nan 8.230 nan 0.000 0.452 106 P HA 0.203 nan 4.420 nan 0.000 0.231 106 P C -0.155 177.136 177.300 -0.014 0.000 1.811 106 P CA 0.681 63.748 63.100 -0.056 0.000 1.051 106 P CB -0.199 31.451 31.700 -0.082 0.000 1.951 107 N N -1.183 117.524 118.700 0.012 0.000 2.460 107 N HA -0.012 4.728 4.740 0.001 0.000 0.214 107 N C -0.707 174.834 175.510 0.051 0.000 1.405 107 N CA -0.137 52.930 53.050 0.027 0.000 1.741 107 N CB 0.072 38.571 38.487 0.021 0.000 1.119 107 N HN 0.117 nan 8.380 nan 0.000 0.738 108 T N 2.760 117.362 114.554 0.081 0.000 2.829 108 T HA 0.350 4.700 4.350 0.001 0.000 0.282 108 T C -2.579 172.201 174.700 0.134 0.000 0.990 108 T CA -0.981 61.195 62.100 0.128 0.000 1.028 108 T CB 1.733 70.759 68.868 0.263 0.000 0.951 108 T HN -0.061 nan 8.240 nan 0.000 0.460 109 P HA 0.274 nan 4.420 nan 0.000 0.267 109 P C -0.852 176.528 177.300 0.134 0.000 1.209 109 P CA -0.072 63.084 63.100 0.093 0.000 0.763 109 P CB 0.489 32.223 31.700 0.057 0.000 0.816 110 I N 3.992 124.637 120.570 0.126 0.000 2.562 110 I HA 0.512 4.683 4.170 0.001 0.000 0.301 110 I C 0.438 176.615 176.117 0.101 0.000 1.003 110 I CA -1.114 60.271 61.300 0.142 0.000 1.127 110 I CB 2.254 40.336 38.000 0.136 0.000 1.304 110 I HN 0.276 nan 8.210 nan 0.000 0.446 111 I N 5.497 126.123 120.570 0.093 0.000 2.534 111 I HA 0.368 4.538 4.170 0.001 0.000 0.288 111 I C -1.570 174.606 176.117 0.099 0.000 1.077 111 I CA -0.826 60.517 61.300 0.071 0.000 1.051 111 I CB 1.997 40.002 38.000 0.009 0.000 1.234 111 I HN 0.407 nan 8.210 nan 0.000 0.425 112 L N 8.434 129.757 121.223 0.168 0.000 2.334 112 L HA 0.625 4.966 4.340 0.001 0.000 0.277 112 L C -1.042 175.990 176.870 0.271 0.000 1.075 112 L CA 0.001 55.007 54.840 0.278 0.000 0.804 112 L CB 1.582 43.854 42.059 0.356 0.000 1.174 112 L HN 0.386 nan 8.230 nan 0.000 0.438 113 V N 3.133 123.171 119.914 0.207 0.000 2.789 113 V HA 0.619 4.739 4.120 0.001 0.000 0.311 113 V C 0.257 176.177 176.094 -0.290 0.000 1.073 113 V CA -0.572 61.702 62.300 -0.044 0.000 0.921 113 V CB 1.749 33.483 31.823 -0.149 0.000 1.009 113 V HN 0.852 nan 8.190 nan 0.000 0.426 114 G N 1.498 110.053 108.800 -0.408 0.000 2.741 114 G HA2 0.493 4.454 3.960 0.001 0.000 0.336 114 G HA3 0.493 4.454 3.960 0.001 0.000 0.336 114 G C 0.231 174.858 174.900 -0.455 0.000 1.022 114 G CA -0.151 44.521 45.100 -0.714 0.000 1.193 114 G HN 0.817 nan 8.290 nan 0.000 0.455 115 T N -0.226 114.057 114.554 -0.453 0.000 2.884 115 T HA 0.397 4.748 4.350 0.001 0.000 0.298 115 T C 0.219 174.828 174.700 -0.152 0.000 0.998 115 T CA -0.445 61.522 62.100 -0.222 0.000 1.124 115 T CB 0.749 69.525 68.868 -0.152 0.000 0.931 115 T HN 0.669 nan 8.240 nan 0.000 0.531 116 K N 1.101 121.455 120.400 -0.076 0.000 3.729 116 K HA -0.112 4.208 4.320 0.001 0.000 0.292 116 K C -0.033 176.537 176.600 -0.050 0.000 1.118 116 K CA 0.090 56.355 56.287 -0.036 0.000 0.885 116 K CB -1.544 30.949 32.500 -0.011 0.000 1.391 116 K HN 0.532 nan 8.250 nan 0.000 0.448 117 L N 1.299 122.490 121.223 -0.054 0.000 2.591 117 L HA -0.005 4.335 4.340 0.001 0.000 0.228 117 L C 1.722 178.576 176.870 -0.028 0.000 1.133 117 L CA 1.598 56.412 54.840 -0.044 0.000 0.880 117 L CB 0.081 42.109 42.059 -0.051 0.000 1.033 117 L HN 0.471 nan 8.230 nan 0.000 0.450 118 D N -0.742 119.640 120.400 -0.030 0.000 2.202 118 D HA -0.115 4.526 4.640 0.001 0.000 0.214 118 D C 1.382 177.668 176.300 -0.023 0.000 0.967 118 D CA 0.635 54.616 54.000 -0.031 0.000 0.871 118 D CB -0.579 40.191 40.800 -0.049 0.000 1.020 118 D HN 0.152 nan 8.370 nan 0.000 0.474 119 L N 0.692 121.903 121.223 -0.019 0.000 2.933 119 L HA 0.202 4.543 4.340 0.001 0.000 0.258 119 L C 1.848 178.718 176.870 -0.000 0.000 1.253 119 L CA 0.491 55.325 54.840 -0.009 0.000 1.096 119 L CB -1.113 40.946 42.059 -0.001 0.000 1.432 119 L HN 0.088 nan 8.230 nan 0.000 0.418 120 R N -0.854 119.645 120.500 -0.003 0.000 2.287 120 R HA 0.125 4.466 4.340 0.001 0.000 0.197 120 R C -0.095 176.208 176.300 0.004 0.000 0.900 120 R CA 0.289 56.392 56.100 0.005 0.000 1.052 120 R CB 0.749 31.052 30.300 0.005 0.000 1.117 120 R HN 0.271 nan 8.270 nan 0.000 0.568 121 D N 1.411 121.811 120.400 -0.001 0.000 2.891 121 D HA 0.075 4.715 4.640 0.001 0.000 0.332 121 D C -1.149 175.148 176.300 -0.006 0.000 1.369 121 D CA -0.113 53.886 54.000 -0.002 0.000 0.827 121 D CB 0.889 41.687 40.800 -0.003 0.000 1.141 121 D HN 0.311 nan 8.370 nan 0.000 0.464 122 D N -0.772 119.624 120.400 -0.005 0.000 2.342 122 D HA 0.275 4.916 4.640 0.001 0.000 0.243 122 D C -0.436 175.861 176.300 -0.004 0.000 1.019 122 D CA -0.826 53.169 54.000 -0.008 0.000 0.864 122 D CB 1.174 41.966 40.800 -0.013 0.000 1.315 122 D HN -0.359 nan 8.370 nan 0.000 0.468 123 K N 2.253 122.650 120.400 -0.006 0.000 2.167 123 K HA 0.393 4.714 4.320 0.001 0.000 0.275 123 K C -0.667 175.932 176.600 -0.002 0.000 1.103 123 K CA -0.153 56.132 56.287 -0.003 0.000 0.963 123 K CB 0.483 32.980 32.500 -0.004 0.000 1.243 123 K HN 0.684 nan 8.250 nan 0.000 0.407 124 D N -0.018 120.383 120.400 0.001 0.000 1.628 124 D HA -0.194 4.447 4.640 0.001 0.000 0.319 124 D C 1.077 177.382 176.300 0.008 0.000 1.377 124 D CA 0.635 54.637 54.000 0.004 0.000 0.526 124 D CB -0.617 40.184 40.800 0.002 0.000 3.271 124 D HN 0.240 nan 8.370 nan 0.000 0.193 125 T N -0.252 114.307 114.554 0.009 0.000 3.007 125 T HA 0.011 4.362 4.350 0.001 0.000 0.270 125 T C 1.792 176.501 174.700 0.015 0.000 1.107 125 T CA 1.410 63.518 62.100 0.014 0.000 1.118 125 T CB -0.423 68.454 68.868 0.016 0.000 0.889 125 T HN 0.247 nan 8.240 nan 0.000 0.506 126 I N 0.531 121.108 120.570 0.011 0.000 2.928 126 I HA 0.127 4.297 4.170 0.001 0.000 0.266 126 I C 1.862 177.986 176.117 0.011 0.000 1.234 126 I CA 1.179 62.486 61.300 0.011 0.000 1.483 126 I CB -0.019 37.985 38.000 0.007 0.000 1.097 126 I HN 0.097 nan 8.210 nan 0.000 0.455 127 E N 0.032 120.238 120.200 0.011 0.000 2.256 127 E HA 0.068 4.418 4.350 0.001 0.000 0.198 127 E C 2.019 178.627 176.600 0.013 0.000 0.908 127 E CA 0.722 57.128 56.400 0.011 0.000 0.915 127 E CB 0.089 29.794 29.700 0.008 0.000 0.890 127 E HN 0.258 nan 8.360 nan 0.000 0.484 128 K N 0.176 120.585 120.400 0.015 0.000 2.217 128 K HA 0.034 4.354 4.320 0.001 0.000 0.202 128 K C 1.890 178.503 176.600 0.021 0.000 1.051 128 K CA 0.533 56.830 56.287 0.017 0.000 0.952 128 K CB 0.076 32.587 32.500 0.018 0.000 0.736 128 K HN 0.143 nan 8.250 nan 0.000 0.453 129 L N 0.812 122.049 121.223 0.023 0.000 2.478 129 L HA -0.061 4.279 4.340 0.001 0.000 0.223 129 L C 1.532 178.417 176.870 0.025 0.000 1.140 129 L CA 0.913 55.769 54.840 0.027 0.000 0.842 129 L CB 0.177 42.254 42.059 0.029 0.000 0.953 129 L HN 0.036 nan 8.230 nan 0.000 0.452 130 K N -0.773 119.639 120.400 0.020 0.000 2.353 130 K HA -0.032 4.288 4.320 0.001 0.000 0.195 130 K C 1.451 178.061 176.600 0.017 0.000 1.031 130 K CA 0.080 56.377 56.287 0.018 0.000 1.079 130 K CB 0.505 33.014 32.500 0.014 0.000 0.857 130 K HN 0.279 nan 8.250 nan 0.000 0.535 131 E N 1.374 121.584 120.200 0.017 0.000 2.385 131 E HA -0.058 4.292 4.350 0.001 0.000 0.194 131 E C 0.796 177.407 176.600 0.018 0.000 1.013 131 E CA 0.666 57.076 56.400 0.016 0.000 0.866 131 E CB 0.377 30.087 29.700 0.016 0.000 0.832 131 E HN 0.069 nan 8.360 nan 0.000 0.500 132 K N 0.644 121.056 120.400 0.022 0.000 2.358 132 K HA 0.086 4.407 4.320 0.001 0.000 0.197 132 K C 0.319 176.934 176.600 0.024 0.000 1.025 132 K CA -0.058 56.243 56.287 0.024 0.000 1.104 132 K CB 0.622 33.139 32.500 0.029 0.000 0.855 132 K HN -0.091 nan 8.250 nan 0.000 0.531 133 K N 1.189 121.602 120.400 0.022 0.000 3.338 133 K HA -0.159 4.161 4.320 0.001 0.000 0.292 133 K C -1.065 175.550 176.600 0.025 0.000 1.268 133 K CA 0.393 56.692 56.287 0.021 0.000 0.853 133 K CB -1.686 30.825 32.500 0.019 0.000 1.342 133 K HN 0.221 nan 8.250 nan 0.000 0.501 134 L N -0.824 120.416 121.223 0.028 0.000 2.260 134 L HA 0.689 5.029 4.340 0.001 0.000 0.265 134 L C 0.504 177.392 176.870 0.030 0.000 1.015 134 L CA -0.791 54.069 54.840 0.034 0.000 0.826 134 L CB 1.935 44.020 42.059 0.042 0.000 1.373 134 L HN 0.162 nan 8.230 nan 0.000 0.450 135 T N -0.786 113.788 114.554 0.033 0.000 2.840 135 T HA 0.472 4.822 4.350 0.001 0.000 0.317 135 T C -2.707 172.008 174.700 0.026 0.000 1.401 135 T CA -0.992 61.123 62.100 0.026 0.000 1.028 135 T CB 2.007 70.887 68.868 0.021 0.000 1.317 135 T HN 0.233 nan 8.240 nan 0.000 0.495 136 P HA 0.254 nan 4.420 nan 0.000 0.273 136 P C -0.589 176.703 177.300 -0.013 0.000 1.252 136 P CA -0.452 62.658 63.100 0.016 0.000 0.809 136 P CB 0.302 32.011 31.700 0.016 0.000 1.017 137 I N 0.404 120.954 120.570 -0.034 0.000 2.307 137 I HA 0.137 4.307 4.170 0.001 0.000 0.289 137 I C 1.006 177.079 176.117 -0.074 0.000 1.021 137 I CA -0.219 60.993 61.300 -0.146 0.000 1.224 137 I CB 0.081 37.935 38.000 -0.243 0.000 1.376 137 I HN 0.378 nan 8.210 nan 0.000 0.470 138 T N 2.464 116.979 114.554 -0.065 0.000 2.828 138 T HA 0.107 4.458 4.350 0.001 0.000 0.290 138 T C 1.290 176.033 174.700 0.071 0.000 1.019 138 T CA -0.087 62.030 62.100 0.028 0.000 1.031 138 T CB 1.082 69.972 68.868 0.037 0.000 1.001 138 T HN 0.496 nan 8.240 nan 0.000 0.531 139 Y N 2.483 122.810 120.300 0.045 0.000 2.040 139 Y HA 0.036 4.587 4.550 0.001 0.000 0.275 139 Y C -1.550 174.371 175.900 0.036 0.000 1.171 139 Y CA 1.156 59.329 58.100 0.121 0.000 1.123 139 Y CB -1.413 37.115 38.460 0.114 0.000 0.963 139 Y HN 0.512 nan 8.280 nan 0.000 0.493 140 P HA -0.029 nan 4.420 nan 0.000 0.269 140 P C -1.070 176.205 177.300 -0.042 0.000 1.209 140 P CA 0.644 63.788 63.100 0.073 0.000 0.776 140 P CB 0.427 32.178 31.700 0.085 0.000 0.876 141 Q N 1.393 121.156 119.800 -0.062 0.000 2.416 141 Q HA -0.165 4.176 4.340 0.001 0.000 0.353 141 Q C 0.793 176.701 176.000 -0.152 0.000 1.408 141 Q CA 1.664 57.471 55.803 0.008 0.000 0.939 141 Q CB -2.032 26.749 28.738 0.071 0.000 1.112 141 Q HN 0.997 nan 8.270 nan 0.000 0.321 142 G N -0.322 108.339 108.800 -0.232 0.000 3.345 142 G HA2 -0.216 3.744 3.960 0.001 0.000 0.199 142 G HA3 -0.216 3.744 3.960 0.001 0.000 0.199 142 G C 0.360 174.497 174.900 -1.271 0.000 1.057 142 G CA 0.181 44.982 45.100 -0.499 0.000 0.865 142 G HN 0.446 nan 8.290 nan 0.000 0.449 143 L N 1.475 122.145 121.223 -0.921 0.000 2.357 143 L HA 0.782 5.122 4.340 0.001 0.000 0.211 143 L C 2.661 179.336 176.870 -0.324 0.000 1.075 143 L CA 2.532 56.933 54.840 -0.732 0.000 0.830 143 L CB -0.064 41.800 42.059 -0.325 0.000 0.996 143 L HN 0.443 nan 8.230 nan 0.000 0.467 144 A N -0.962 121.725 122.820 -0.222 0.000 2.030 144 A HA -0.010 4.311 4.320 0.001 0.000 0.215 144 A C 2.139 179.634 177.584 -0.147 0.000 1.164 144 A CA 1.167 53.130 52.037 -0.124 0.000 0.697 144 A CB -0.412 18.550 19.000 -0.064 0.000 0.827 144 A HN 0.438 nan 8.150 nan 0.000 0.457 145 M N 0.504 120.006 119.600 -0.165 0.000 2.086 145 M HA -0.004 4.476 4.480 0.001 0.000 0.261 145 M C 2.161 178.334 176.300 -0.212 0.000 1.067 145 M CA 1.713 56.895 55.300 -0.198 0.000 1.116 145 M CB -0.605 31.895 32.600 -0.166 0.000 1.348 145 M HN 0.369 nan 8.290 nan 0.000 0.407 146 A N -0.005 122.691 122.820 -0.206 0.000 1.883 146 A HA -0.232 4.089 4.320 0.001 0.000 0.217 146 A C 2.182 179.697 177.584 -0.114 0.000 1.186 146 A CA 2.189 54.151 52.037 -0.125 0.000 0.624 146 A CB -0.734 18.213 19.000 -0.088 0.000 0.822 146 A HN 0.603 nan 8.150 nan 0.000 0.444 147 K N -0.694 119.636 120.400 -0.116 0.000 2.097 147 K HA -0.142 4.179 4.320 0.001 0.000 0.205 147 K C 2.025 178.555 176.600 -0.117 0.000 1.050 147 K CA 1.282 57.517 56.287 -0.086 0.000 0.938 147 K CB -0.143 32.318 32.500 -0.064 0.000 0.718 147 K HN 0.686 nan 8.250 nan 0.000 0.442 148 E N 0.593 120.698 120.200 -0.158 0.000 2.333 148 E HA -0.183 4.168 4.350 0.001 0.000 0.198 148 E C 1.353 177.778 176.600 -0.292 0.000 1.007 148 E CA 0.682 56.965 56.400 -0.195 0.000 0.845 148 E CB 0.289 29.860 29.700 -0.213 0.000 0.766 148 E HN 0.140 nan 8.360 nan 0.000 0.507 149 I N -1.193 119.189 120.570 -0.312 0.000 3.325 149 I HA 0.186 4.357 4.170 0.001 0.000 0.237 149 I C 1.838 177.856 176.117 -0.165 0.000 1.068 149 I CA 1.559 62.592 61.300 -0.445 0.000 1.511 149 I CB -0.190 37.561 38.000 -0.415 0.000 1.409 149 I HN 0.274 nan 8.210 nan 0.000 0.464 150 G N 0.179 108.934 108.800 -0.074 0.000 3.290 150 G HA2 0.055 4.016 3.960 0.001 0.000 0.220 150 G HA3 0.055 4.016 3.960 0.001 0.000 0.220 150 G C 0.457 175.372 174.900 0.025 0.000 0.940 150 G CA -0.080 45.019 45.100 -0.003 0.000 0.884 150 G HN 0.558 nan 8.290 nan 0.000 0.649 151 A N 0.938 123.770 122.820 0.019 0.000 2.591 151 A HA 0.423 4.743 4.320 0.001 0.000 0.244 151 A C 1.963 179.578 177.584 0.051 0.000 1.031 151 A CA 0.875 52.942 52.037 0.050 0.000 0.767 151 A CB 0.285 19.320 19.000 0.057 0.000 0.942 151 A HN 1.612 nan 8.150 nan 0.000 0.514 152 V N -0.780 119.167 119.914 0.055 0.000 3.241 152 V HA 0.212 4.332 4.120 0.001 0.000 0.269 152 V C 0.607 176.732 176.094 0.051 0.000 1.151 152 V CA 1.880 64.209 62.300 0.047 0.000 1.158 152 V CB -1.449 30.399 31.823 0.042 0.000 0.764 152 V HN 0.879 nan 8.190 nan 0.000 0.508 153 K N -1.149 119.291 120.400 0.066 0.000 2.660 153 K HA 0.497 4.818 4.320 0.001 0.000 0.285 153 K C -2.040 174.645 176.600 0.141 0.000 0.997 153 K CA -0.616 55.719 56.287 0.079 0.000 0.861 153 K CB 1.624 34.146 32.500 0.036 0.000 1.469 153 K HN 0.116 nan 8.250 nan 0.000 0.395 154 Y N 3.429 123.720 120.300 -0.015 0.000 2.373 154 Y HA 0.714 5.265 4.550 0.001 0.000 0.336 154 Y C -1.849 174.020 175.900 -0.051 0.000 0.979 154 Y CA -0.777 57.303 58.100 -0.035 0.000 1.080 154 Y CB 0.963 39.379 38.460 -0.073 0.000 1.190 154 Y HN 0.497 nan 8.280 nan 0.000 0.446 155 L N 4.576 125.431 121.223 -0.614 0.000 2.403 155 L HA 0.673 5.014 4.340 0.001 0.000 0.253 155 L C -1.173 175.306 176.870 -0.652 0.000 1.045 155 L CA -1.119 53.371 54.840 -0.583 0.000 0.845 155 L CB 2.936 44.828 42.059 -0.277 0.000 1.447 155 L HN 0.545 nan 8.230 nan 0.000 0.411 156 E N 0.446 120.388 120.200 -0.430 0.000 2.314 156 E HA 0.649 4.999 4.350 0.001 0.000 0.272 156 E C -1.525 174.967 176.600 -0.180 0.000 0.884 156 E CA -0.678 55.538 56.400 -0.307 0.000 0.753 156 E CB 2.820 32.370 29.700 -0.249 0.000 1.213 156 E HN 0.733 nan 8.360 nan 0.000 0.432 157 C N -0.451 118.760 119.300 -0.149 0.000 3.306 157 C HA 0.811 5.271 4.460 0.001 0.000 0.335 157 C C -0.847 174.108 174.990 -0.058 0.000 1.382 157 C CA -0.921 58.047 59.018 -0.084 0.000 1.254 157 C CB 1.345 29.044 27.740 -0.068 0.000 1.555 157 C HN 0.629 nan 8.230 nan 0.000 0.463 158 S N -0.146 115.543 115.700 -0.019 0.000 2.605 158 S HA 0.665 5.135 4.470 0.001 0.000 0.308 158 S C 0.616 175.247 174.600 0.052 0.000 1.113 158 S CA 0.297 58.499 58.200 0.004 0.000 1.049 158 S CB 1.415 64.604 63.200 -0.018 0.000 1.001 158 S HN 2.046 nan 8.310 nan 0.000 0.480 159 A N 4.407 127.299 122.820 0.119 0.000 2.167 159 A HA 0.151 4.471 4.320 0.001 0.000 0.214 159 A C 1.614 179.347 177.584 0.249 0.000 1.151 159 A CA 0.644 52.806 52.037 0.208 0.000 0.735 159 A CB -0.375 18.780 19.000 0.258 0.000 0.802 159 A HN 0.776 nan 8.150 nan 0.000 0.467 160 L N -0.513 120.746 121.223 0.060 0.000 2.202 160 L HA 0.006 4.347 4.340 0.001 0.000 0.205 160 L C 2.530 179.331 176.870 -0.115 0.000 1.083 160 L CA 2.270 56.973 54.840 -0.227 0.000 0.790 160 L CB -0.052 41.761 42.059 -0.409 0.000 0.942 160 L HN 0.478 nan 8.230 nan 0.000 0.452 161 T N -5.391 109.130 114.554 -0.054 0.000 3.040 161 T HA 0.092 4.442 4.350 0.001 0.000 0.250 161 T C 1.058 175.758 174.700 0.000 0.000 1.058 161 T CA 0.309 62.388 62.100 -0.035 0.000 0.988 161 T CB 0.317 69.163 68.868 -0.037 0.000 0.993 161 T HN 0.420 nan 8.240 nan 0.000 0.519 162 Q N -0.375 119.442 119.800 0.029 0.000 2.223 162 Q HA -0.249 4.092 4.340 0.001 0.000 0.150 162 Q C 0.576 176.602 176.000 0.044 0.000 0.715 162 Q CA 1.381 57.217 55.803 0.055 0.000 1.376 162 Q CB -1.398 27.370 28.738 0.050 0.000 1.373 162 Q HN 0.693 nan 8.270 nan 0.000 0.940 163 R N 0.902 121.413 120.500 0.019 0.000 2.501 163 R HA 0.104 4.445 4.340 0.001 0.000 0.319 163 R C 1.168 177.471 176.300 0.005 0.000 0.913 163 R CA 1.565 57.670 56.100 0.009 0.000 1.104 163 R CB -0.355 29.943 30.300 -0.004 0.000 0.901 163 R HN 0.475 nan 8.270 nan 0.000 0.407 164 G N 3.467 112.272 108.800 0.009 0.000 2.159 164 G HA2 -0.308 3.652 3.960 0.001 0.000 0.256 164 G HA3 -0.308 3.652 3.960 0.001 0.000 0.256 164 G C 0.371 175.272 174.900 0.001 0.000 0.977 164 G CA 0.266 45.360 45.100 -0.010 0.000 0.652 164 G HN 0.579 nan 8.290 nan 0.000 0.531 165 L N 1.002 122.258 121.223 0.055 0.000 2.034 165 L HA 0.328 4.669 4.340 0.001 0.000 0.203 165 L C 2.701 179.684 176.870 0.188 0.000 1.074 165 L CA 2.963 57.875 54.840 0.120 0.000 0.748 165 L CB -0.620 41.545 42.059 0.177 0.000 0.905 165 L HN 0.311 nan 8.230 nan 0.000 0.439 166 K N -1.267 119.259 120.400 0.210 0.000 2.113 166 K HA -0.201 4.119 4.320 0.001 0.000 0.208 166 K C 1.739 178.441 176.600 0.170 0.000 1.047 166 K CA 2.074 58.514 56.287 0.256 0.000 0.928 166 K CB -0.239 32.377 32.500 0.194 0.000 0.716 166 K HN 0.441 nan 8.250 nan 0.000 0.446 167 T N 0.766 115.369 114.554 0.082 0.000 2.788 167 T HA -0.105 4.245 4.350 0.001 0.000 0.268 167 T C 1.887 176.571 174.700 -0.026 0.000 1.044 167 T CA 1.322 63.439 62.100 0.029 0.000 1.139 167 T CB -0.207 68.660 68.868 -0.002 0.000 0.867 167 T HN 0.030 nan 8.240 nan 0.000 0.454 168 V N 1.000 120.857 119.914 -0.095 0.000 2.278 168 V HA -0.204 3.916 4.120 0.001 0.000 0.251 168 V C 2.090 177.945 176.094 -0.399 0.000 1.062 168 V CA 1.867 63.987 62.300 -0.299 0.000 1.038 168 V CB -0.791 30.732 31.823 -0.500 0.000 0.646 168 V HN 0.458 nan 8.190 nan 0.000 0.447 169 F N -0.274 119.525 119.950 -0.252 0.000 2.416 169 F HA 0.009 4.537 4.527 0.001 0.000 0.296 169 F C 2.222 177.972 175.800 -0.084 0.000 1.099 169 F CA 0.868 58.724 58.000 -0.239 0.000 1.427 169 F CB -0.502 38.185 39.000 -0.522 0.000 1.079 169 F HN 0.157 nan 8.300 nan 0.000 0.536 170 D N 0.317 120.790 120.400 0.122 0.000 2.178 170 D HA -0.119 4.522 4.640 0.001 0.000 0.202 170 D C 2.052 178.379 176.300 0.045 0.000 0.974 170 D CA 0.959 55.016 54.000 0.095 0.000 0.841 170 D CB -0.102 40.748 40.800 0.084 0.000 0.953 170 D HN 0.242 nan 8.370 nan 0.000 0.478 171 E N 0.830 121.032 120.200 0.005 0.000 2.072 171 E HA -0.020 4.330 4.350 0.001 0.000 0.190 171 E C 2.146 178.736 176.600 -0.015 0.000 0.982 171 E CA 0.535 56.928 56.400 -0.012 0.000 0.803 171 E CB -0.303 29.374 29.700 -0.039 0.000 0.755 171 E HN 0.159 nan 8.360 nan 0.000 0.453 172 A N 1.245 124.039 122.820 -0.043 0.000 1.940 172 A HA -0.177 4.143 4.320 0.001 0.000 0.219 172 A C 2.296 179.885 177.584 0.007 0.000 1.176 172 A CA 1.238 53.253 52.037 -0.037 0.000 0.631 172 A CB -0.657 18.297 19.000 -0.076 0.000 0.814 172 A HN 0.197 nan 8.150 nan 0.000 0.446 173 I N -1.544 119.046 120.570 0.034 0.000 2.286 173 I HA -0.195 3.976 4.170 0.001 0.000 0.245 173 I C 2.739 178.875 176.117 0.032 0.000 1.104 173 I CA 1.189 62.516 61.300 0.046 0.000 1.397 173 I CB -0.311 37.730 38.000 0.069 0.000 1.072 173 I HN 0.241 nan 8.210 nan 0.000 0.417 174 R N 0.859 121.376 120.500 0.028 0.000 2.092 174 R HA -0.047 4.294 4.340 0.001 0.000 0.231 174 R C 2.393 178.705 176.300 0.020 0.000 1.119 174 R CA 1.303 57.418 56.100 0.024 0.000 0.970 174 R CB -0.380 29.934 30.300 0.023 0.000 0.864 174 R HN 0.327 nan 8.270 nan 0.000 0.440 175 A N 0.334 123.164 122.820 0.016 0.000 2.070 175 A HA -0.070 4.251 4.320 0.001 0.000 0.220 175 A C 2.041 179.634 177.584 0.016 0.000 1.159 175 A CA 1.074 53.121 52.037 0.016 0.000 0.656 175 A CB -0.164 18.843 19.000 0.013 0.000 0.800 175 A HN 0.095 nan 8.150 nan 0.000 0.453 176 V N -0.505 119.418 119.914 0.014 0.000 2.300 176 V HA -0.068 4.052 4.120 0.001 0.000 0.233 176 V C 1.962 178.065 176.094 0.015 0.000 1.052 176 V CA 0.994 63.301 62.300 0.012 0.000 1.026 176 V CB -0.662 31.167 31.823 0.011 0.000 0.661 176 V HN 0.413 nan 8.190 nan 0.000 0.470 177 L N 0.176 121.410 121.223 0.018 0.000 2.633 177 L HA 0.086 4.427 4.340 0.001 0.000 0.235 177 L C 0.980 177.861 176.870 0.018 0.000 1.163 177 L CA 0.055 54.906 54.840 0.018 0.000 0.859 177 L CB -2.393 39.678 42.059 0.020 0.000 0.973 177 L HN 0.592 nan 8.230 nan 0.000 0.451 178 C N 0.000 119.311 119.300 0.018 0.000 2.653 178 C HA 0.000 4.461 4.460 0.001 0.000 0.325 178 C CA 0.000 59.029 59.018 0.018 0.000 1.963 178 C CB 0.000 27.750 27.740 0.017 0.000 2.134 178 C HN 0.000 nan 8.230 nan 0.000 0.568