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 3hvu_1_C DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMMNQ DIEKVLISEE QIQEKVLELG AIIAEDYKNT VPLAIGVLKG DATA SEQUENCE AMPFMADLLK RTDTYLEMDF MAVSSYGHST VSTGEVKILK DLDTSVEGRD DATA SEQUENCE ILIVEDIIDS GLTLSYLVDL FKYRKAKSVK IVTLLDKPTG RKVDLKADYV DATA SEQUENCE GFTVPHEFVV GYGLDYKEQY RNLPYVGVLK PSVYS 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.979 175.900 0.132 0.000 1.272 -5 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 -5 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 -4 F N 6.639 126.310 119.950 -0.465 0.000 2.458 -4 F HA 0.649 5.178 4.527 0.003 0.000 0.336 -4 F C -0.925 174.546 175.800 -0.548 0.000 1.114 -4 F CA -0.146 57.619 58.000 -0.391 0.000 0.987 -4 F CB 1.372 40.261 39.000 -0.185 0.000 1.130 -4 F HN 0.558 nan 8.300 nan 0.000 0.458 -3 Q N 3.404 122.623 119.800 -0.968 0.000 2.416 -3 Q HA 0.780 5.121 4.340 0.002 0.000 0.279 -3 Q C -1.217 174.336 176.000 -0.745 0.000 1.101 -3 Q CA -1.110 54.306 55.803 -0.646 0.000 0.830 -3 Q CB 2.447 30.930 28.738 -0.426 0.000 1.402 -3 Q HN 0.804 nan 8.270 nan 0.000 0.445 -2 S N -0.472 115.039 115.700 -0.315 0.000 2.656 -2 S HA 0.271 4.742 4.470 0.002 0.000 0.265 -2 S C -1.258 173.306 174.600 -0.061 0.000 1.132 -2 S CA -1.086 57.007 58.200 -0.178 0.000 0.819 -2 S CB 0.363 63.564 63.200 0.000 0.000 1.119 -2 S HN 0.674 nan 8.310 nan 0.000 0.476 -1 N N 0.557 119.242 118.700 -0.024 0.000 2.345 -1 N HA 0.428 5.169 4.740 0.002 0.000 0.243 -1 N C 0.211 175.731 175.510 0.016 0.000 1.246 -1 N CA 0.706 53.754 53.050 -0.005 0.000 0.863 -1 N CB 0.339 38.828 38.487 0.003 0.000 1.096 -1 N HN 0.917 nan 8.380 nan 0.000 0.446 0 A N 2.486 125.316 122.820 0.016 0.000 2.371 0 A HA 0.413 4.734 4.320 0.002 0.000 0.257 0 A C -0.345 177.263 177.584 0.040 0.000 1.089 0 A CA -0.011 52.046 52.037 0.033 0.000 0.794 0 A CB 0.366 19.385 19.000 0.032 0.000 1.029 0 A HN 0.514 nan 8.150 nan 0.000 0.488 1 M N 2.827 122.462 119.600 0.058 0.000 2.393 1 M HA 0.303 4.784 4.480 0.002 0.000 0.316 1 M C 0.814 177.175 176.300 0.102 0.000 1.087 1 M CA -0.391 54.950 55.300 0.069 0.000 0.937 1 M CB 1.483 34.125 32.600 0.071 0.000 1.668 1 M HN 0.871 nan 8.290 nan 0.000 0.438 2 M N 1.752 121.422 119.600 0.118 0.000 2.144 2 M HA -0.282 4.199 4.480 0.002 0.000 0.260 2 M C 1.610 178.051 176.300 0.236 0.000 1.067 2 M CA 2.056 57.481 55.300 0.207 0.000 1.095 2 M CB -0.631 32.092 32.600 0.205 0.000 1.365 2 M HN 0.784 nan 8.290 nan 0.000 0.406 3 N N 0.221 119.034 118.700 0.189 0.000 2.192 3 N HA -0.226 4.515 4.740 0.002 0.000 0.188 3 N C 1.415 176.997 175.510 0.121 0.000 1.013 3 N CA 1.501 54.654 53.050 0.171 0.000 0.863 3 N CB -0.865 37.701 38.487 0.133 0.000 0.990 3 N HN 0.415 nan 8.380 nan 0.000 0.430 4 Q N 0.168 120.031 119.800 0.106 0.000 2.226 4 Q HA -0.080 4.261 4.340 0.002 0.000 0.204 4 Q C 0.498 176.544 176.000 0.076 0.000 0.975 4 Q CA 1.134 56.984 55.803 0.079 0.000 0.866 4 Q CB -0.189 28.593 28.738 0.074 0.000 0.915 4 Q HN 0.556 nan 8.270 nan 0.000 0.440 5 D N -0.454 120.014 120.400 0.114 0.000 2.355 5 D HA 0.024 4.665 4.640 0.002 0.000 0.218 5 D C 0.245 176.553 176.300 0.015 0.000 1.004 5 D CA 0.220 54.269 54.000 0.083 0.000 0.880 5 D CB 0.476 41.392 40.800 0.193 0.000 0.911 5 D HN 0.112 nan 8.370 nan 0.000 0.528 6 I N 1.204 121.805 120.570 0.051 0.000 2.321 6 I HA 0.086 4.258 4.170 0.002 0.000 0.291 6 I C 1.612 177.740 176.117 0.019 0.000 0.998 6 I CA -0.321 61.004 61.300 0.042 0.000 1.227 6 I CB 1.557 39.642 38.000 0.143 0.000 1.368 6 I HN -0.088 nan 8.210 nan 0.000 0.466 7 E N 6.600 126.800 120.200 -0.000 0.000 2.047 7 E HA -0.108 4.243 4.350 0.002 0.000 0.191 7 E C 0.135 176.727 176.600 -0.013 0.000 0.987 7 E CA 1.237 57.631 56.400 -0.010 0.000 0.799 7 E CB 0.536 30.230 29.700 -0.011 0.000 0.752 7 E HN 0.706 nan 8.360 nan 0.000 0.449 8 K N -1.725 118.668 120.400 -0.011 0.000 2.607 8 K HA 0.338 4.659 4.320 0.002 0.000 0.287 8 K C -1.402 175.174 176.600 -0.040 0.000 0.996 8 K CA -0.859 55.406 56.287 -0.037 0.000 0.876 8 K CB 1.701 34.179 32.500 -0.038 0.000 1.496 8 K HN -0.159 nan 8.250 nan 0.000 0.415 9 V N 3.058 122.910 119.914 -0.104 0.000 2.408 9 V HA 0.055 4.176 4.120 0.002 0.000 0.267 9 V C 0.947 176.991 176.094 -0.083 0.000 1.047 9 V CA -0.433 61.788 62.300 -0.131 0.000 0.937 9 V CB 0.846 32.485 31.823 -0.308 0.000 0.999 9 V HN 0.756 nan 8.190 nan 0.000 0.472 10 L N 6.574 127.770 121.223 -0.045 0.000 2.102 10 L HA 0.321 4.662 4.340 0.002 0.000 0.202 10 L C 0.636 177.415 176.870 -0.152 0.000 1.076 10 L CA 1.843 56.633 54.840 -0.083 0.000 0.761 10 L CB 0.229 42.246 42.059 -0.071 0.000 0.921 10 L HN 0.506 nan 8.230 nan 0.000 0.444 11 I N 0.153 120.617 120.570 -0.178 0.000 2.468 11 I HA 0.229 4.400 4.170 0.002 0.000 0.284 11 I C -0.017 175.990 176.117 -0.183 0.000 1.038 11 I CA -0.624 60.489 61.300 -0.312 0.000 1.083 11 I CB 1.589 39.235 38.000 -0.589 0.000 1.223 11 I HN 0.089 nan 8.210 nan 0.000 0.443 12 S N 3.562 119.171 115.700 -0.152 0.000 2.600 12 S HA 0.102 4.574 4.470 0.002 0.000 0.265 12 S C 1.057 175.620 174.600 -0.062 0.000 1.325 12 S CA -0.284 57.863 58.200 -0.088 0.000 1.002 12 S CB 1.595 64.746 63.200 -0.083 0.000 0.921 12 S HN 0.801 nan 8.310 nan 0.000 0.554 13 E N 0.666 120.869 120.200 0.005 0.000 2.118 13 E HA -0.223 4.128 4.350 0.002 0.000 0.195 13 E C 1.433 178.027 176.600 -0.010 0.000 0.992 13 E CA 1.561 57.961 56.400 -0.001 0.000 0.804 13 E CB -0.178 29.566 29.700 0.073 0.000 0.741 13 E HN 0.795 nan 8.360 nan 0.000 0.458 14 E N 0.637 120.838 120.200 0.001 0.000 2.077 14 E HA -0.200 4.151 4.350 0.002 0.000 0.193 14 E C 2.079 178.699 176.600 0.034 0.000 0.989 14 E CA 1.301 57.711 56.400 0.017 0.000 0.800 14 E CB -0.140 29.567 29.700 0.012 0.000 0.746 14 E HN 0.361 nan 8.360 nan 0.000 0.452 15 Q N -0.130 119.684 119.800 0.023 0.000 2.079 15 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 15 Q C 2.244 178.366 176.000 0.203 0.000 0.974 15 Q CA 1.079 56.942 55.803 0.099 0.000 0.840 15 Q CB -0.132 28.622 28.738 0.028 0.000 0.898 15 Q HN 0.333 nan 8.270 nan 0.000 0.430 16 I N 0.654 121.260 120.570 0.059 0.000 2.226 16 I HA -0.286 3.885 4.170 0.002 0.000 0.245 16 I C 2.323 178.508 176.117 0.113 0.000 1.100 16 I CA 0.904 62.246 61.300 0.069 0.000 1.374 16 I CB -0.230 37.597 38.000 -0.288 0.000 1.057 16 I HN 0.242 nan 8.210 nan 0.000 0.413 17 Q N 0.680 120.522 119.800 0.070 0.000 2.119 17 Q HA -0.181 4.161 4.340 0.002 0.000 0.201 17 Q C 2.019 178.073 176.000 0.089 0.000 0.972 17 Q CA 1.409 57.264 55.803 0.087 0.000 0.847 17 Q CB -0.290 28.488 28.738 0.067 0.000 0.903 17 Q HN 0.596 nan 8.270 nan 0.000 0.433 18 E N 0.544 120.797 120.200 0.087 0.000 2.072 18 E HA -0.181 4.170 4.350 0.002 0.000 0.191 18 E C 1.927 178.568 176.600 0.068 0.000 0.985 18 E CA 0.955 57.398 56.400 0.071 0.000 0.801 18 E CB 0.036 29.775 29.700 0.065 0.000 0.750 18 E HN 0.018 nan 8.360 nan 0.000 0.452 19 K N 1.027 121.483 120.400 0.094 0.000 2.097 19 K HA -0.091 4.230 4.320 0.002 0.000 0.205 19 K C 1.874 178.525 176.600 0.084 0.000 1.050 19 K CA 0.755 57.060 56.287 0.030 0.000 0.938 19 K CB -0.275 32.184 32.500 -0.068 0.000 0.718 19 K HN -0.060 nan 8.250 nan 0.000 0.442 20 V N 1.170 121.176 119.914 0.152 0.000 2.358 20 V HA -0.201 3.920 4.120 0.002 0.000 0.246 20 V C 2.289 178.430 176.094 0.078 0.000 1.047 20 V CA 1.752 64.154 62.300 0.170 0.000 1.035 20 V CB -0.437 31.511 31.823 0.207 0.000 0.658 20 V HN 0.373 nan 8.190 nan 0.000 0.452 21 L N -0.026 121.234 121.223 0.062 0.000 1.994 21 L HA -0.225 4.116 4.340 0.002 0.000 0.208 21 L C 2.654 179.537 176.870 0.022 0.000 1.071 21 L CA 2.301 57.161 54.840 0.033 0.000 0.745 21 L CB -0.349 41.730 42.059 0.033 0.000 0.892 21 L HN 0.442 nan 8.230 nan 0.000 0.431 22 E N -0.013 120.202 120.200 0.025 0.000 2.049 22 E HA -0.287 4.065 4.350 0.002 0.000 0.198 22 E C 2.263 178.872 176.600 0.016 0.000 1.007 22 E CA 2.020 58.430 56.400 0.016 0.000 0.809 22 E CB -0.237 29.466 29.700 0.006 0.000 0.749 22 E HN 0.581 nan 8.360 nan 0.000 0.450 23 L N -0.014 121.223 121.223 0.022 0.000 2.141 23 L HA -0.074 4.267 4.340 0.002 0.000 0.209 23 L C 2.651 179.486 176.870 -0.057 0.000 1.094 23 L CA 0.959 55.803 54.840 0.007 0.000 0.763 23 L CB -0.633 41.463 42.059 0.060 0.000 0.908 23 L HN 0.321 nan 8.230 nan 0.000 0.437 24 G N -0.159 108.616 108.800 -0.042 0.000 2.418 24 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 24 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 24 G C 1.786 176.655 174.900 -0.052 0.000 1.158 24 G CA 0.826 45.884 45.100 -0.069 0.000 0.771 24 G HN 0.458 nan 8.290 nan 0.000 0.545 25 A N 0.642 123.448 122.820 -0.023 0.000 1.902 25 A HA 0.081 4.402 4.320 0.002 0.000 0.217 25 A C 2.406 179.992 177.584 0.002 0.000 1.181 25 A CA 1.229 53.261 52.037 -0.008 0.000 0.623 25 A CB -0.323 18.679 19.000 0.003 0.000 0.818 25 A HN 0.380 nan 8.150 nan 0.000 0.443 26 I N -0.362 120.211 120.570 0.005 0.000 2.202 26 I HA -0.245 3.927 4.170 0.002 0.000 0.242 26 I C 2.291 178.423 176.117 0.024 0.000 1.091 26 I CA 1.299 62.622 61.300 0.039 0.000 1.368 26 I CB -0.309 37.745 38.000 0.090 0.000 1.058 26 I HN 0.298 nan 8.210 nan 0.000 0.410 27 I N 0.754 121.271 120.570 -0.089 0.000 2.226 27 I HA -0.271 3.900 4.170 0.002 0.000 0.245 27 I C 2.817 178.995 176.117 0.103 0.000 1.100 27 I CA 1.250 62.505 61.300 -0.074 0.000 1.374 27 I CB -0.490 37.343 38.000 -0.279 0.000 1.057 27 I HN 0.181 nan 8.210 nan 0.000 0.413 28 A N 0.548 123.384 122.820 0.027 0.000 1.908 28 A HA -0.277 4.044 4.320 0.002 0.000 0.218 28 A C 2.211 179.839 177.584 0.073 0.000 1.181 28 A CA 2.146 54.210 52.037 0.046 0.000 0.627 28 A CB -0.544 18.459 19.000 0.005 0.000 0.818 28 A HN 0.416 nan 8.150 nan 0.000 0.445 29 E N 0.622 120.854 120.200 0.053 0.000 2.051 29 E HA -0.180 4.171 4.350 0.002 0.000 0.192 29 E C 1.263 177.884 176.600 0.035 0.000 0.991 29 E CA 1.737 58.162 56.400 0.042 0.000 0.799 29 E CB -0.328 29.393 29.700 0.035 0.000 0.748 29 E HN 0.524 nan 8.360 nan 0.000 0.449 30 D N -1.067 119.359 120.400 0.043 0.000 2.264 30 D HA -0.136 4.506 4.640 0.002 0.000 0.208 30 D C 0.444 176.596 176.300 -0.247 0.000 0.966 30 D CA 0.927 54.882 54.000 -0.076 0.000 0.864 30 D CB -0.039 40.731 40.800 -0.049 0.000 0.933 30 D HN 0.364 nan 8.370 nan 0.000 0.499 31 Y N 0.131 120.441 120.300 0.017 0.000 2.696 31 Y HA 0.149 4.700 4.550 0.002 0.000 0.260 31 Y C 1.660 177.569 175.900 0.015 0.000 1.165 31 Y CA -0.525 57.581 58.100 0.011 0.000 1.189 31 Y CB 0.298 38.754 38.460 -0.007 0.000 1.180 31 Y HN -0.091 nan 8.280 nan 0.000 0.538 32 K N -0.512 119.952 120.400 0.106 0.000 2.209 32 K HA -0.142 4.179 4.320 0.002 0.000 0.204 32 K C 0.319 176.963 176.600 0.074 0.000 1.048 32 K CA 2.060 58.399 56.287 0.087 0.000 0.940 32 K CB -0.285 32.246 32.500 0.053 0.000 0.729 32 K HN 0.339 nan 8.250 nan 0.000 0.451 33 N N 0.180 118.909 118.700 0.049 0.000 2.235 33 N HA 0.022 4.763 4.740 0.002 0.000 0.209 33 N C -0.880 174.647 175.510 0.029 0.000 1.122 33 N CA -0.063 53.003 53.050 0.027 0.000 0.845 33 N CB 1.258 39.748 38.487 0.004 0.000 1.004 33 N HN 0.111 nan 8.380 nan 0.000 0.499 34 T N -0.033 114.561 114.554 0.067 0.000 2.982 34 T HA 0.252 4.603 4.350 0.002 0.000 0.321 34 T C -1.548 173.212 174.700 0.101 0.000 1.229 34 T CA -0.753 61.387 62.100 0.067 0.000 1.044 34 T CB 1.134 70.047 68.868 0.075 0.000 1.184 34 T HN -0.100 nan 8.240 nan 0.000 0.477 35 V N 4.141 124.088 119.914 0.055 0.000 2.353 35 V HA 0.702 4.823 4.120 0.002 0.000 0.264 35 V C -2.285 173.818 176.094 0.015 0.000 1.049 35 V CA -1.662 60.667 62.300 0.049 0.000 0.896 35 V CB 0.190 32.035 31.823 0.037 0.000 1.025 35 V HN 0.700 nan 8.190 nan 0.000 0.475 36 P HA 0.385 nan 4.420 nan 0.000 0.278 36 P C -0.913 176.298 177.300 -0.148 0.000 1.266 36 P CA -0.726 62.322 63.100 -0.086 0.000 0.807 36 P CB 2.027 33.563 31.700 -0.272 0.000 1.094 37 L N 1.307 122.430 121.223 -0.167 0.000 2.255 37 L HA 0.548 4.889 4.340 0.002 0.000 0.289 37 L C -0.311 176.407 176.870 -0.253 0.000 1.046 37 L CA -0.703 54.016 54.840 -0.201 0.000 0.816 37 L CB -0.175 41.763 42.059 -0.203 0.000 1.197 37 L HN 0.425 nan 8.230 nan 0.000 0.427 38 A N 6.309 128.967 122.820 -0.270 0.000 2.260 38 A HA 0.650 4.971 4.320 0.002 0.000 0.308 38 A C -0.530 176.863 177.584 -0.319 0.000 1.254 38 A CA -0.459 51.408 52.037 -0.284 0.000 0.874 38 A CB -0.043 18.786 19.000 -0.285 0.000 1.153 38 A HN 0.770 nan 8.150 nan 0.000 0.527 39 I N 0.304 120.715 120.570 -0.265 0.000 2.569 39 I HA 0.864 5.035 4.170 0.002 0.000 0.296 39 I C 0.066 176.093 176.117 -0.150 0.000 1.028 39 I CA -0.650 60.484 61.300 -0.277 0.000 1.082 39 I CB 2.165 40.032 38.000 -0.221 0.000 1.264 39 I HN 0.516 nan 8.210 nan 0.000 0.429 40 G N 5.095 113.805 108.800 -0.151 0.000 2.452 40 G HA2 0.623 4.584 3.960 0.002 0.000 0.324 40 G HA3 0.623 4.584 3.960 0.002 0.000 0.324 40 G C -1.237 173.771 174.900 0.180 0.000 1.214 40 G CA -0.822 44.320 45.100 0.070 0.000 0.947 40 G HN 0.603 nan 8.290 nan 0.000 0.478 41 V N 3.419 123.432 119.914 0.165 0.000 2.364 41 V HA 0.245 4.366 4.120 0.002 0.000 0.272 41 V C 0.681 176.858 176.094 0.138 0.000 1.036 41 V CA -0.542 61.851 62.300 0.155 0.000 0.880 41 V CB 0.821 32.719 31.823 0.124 0.000 0.991 41 V HN 0.573 nan 8.190 nan 0.000 0.460 42 L N 5.041 126.342 121.223 0.131 0.000 2.483 42 L HA 0.162 4.503 4.340 0.002 0.000 0.276 42 L C 1.292 178.187 176.870 0.042 0.000 1.213 42 L CA 0.304 55.187 54.840 0.071 0.000 0.843 42 L CB 0.271 42.347 42.059 0.028 0.000 1.107 42 L HN 0.673 nan 8.230 nan 0.000 0.487 43 K N 1.482 121.895 120.400 0.022 0.000 2.370 43 K HA 0.094 4.415 4.320 0.002 0.000 0.194 43 K C 1.861 178.470 176.600 0.015 0.000 1.070 43 K CA 0.569 56.859 56.287 0.005 0.000 0.998 43 K CB 0.346 32.837 32.500 -0.014 0.000 0.911 43 K HN 0.878 nan 8.250 nan 0.000 0.533 44 G N 1.732 110.549 108.800 0.029 0.000 2.450 44 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 44 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 44 G C 1.538 176.467 174.900 0.049 0.000 1.130 44 G CA 1.039 46.158 45.100 0.032 0.000 0.760 44 G HN 0.318 nan 8.290 nan 0.000 0.557 45 A N 0.214 123.086 122.820 0.086 0.000 2.119 45 A HA 0.190 4.511 4.320 0.002 0.000 0.217 45 A C 2.170 179.820 177.584 0.109 0.000 1.153 45 A CA 1.420 53.539 52.037 0.138 0.000 0.692 45 A CB -0.314 18.782 19.000 0.160 0.000 0.799 45 A HN 0.342 nan 8.150 nan 0.000 0.458 46 M N 0.551 120.183 119.600 0.053 0.000 2.082 46 M HA -0.118 4.363 4.480 0.002 0.000 0.258 46 M C -0.881 175.385 176.300 -0.057 0.000 1.071 46 M CA 2.269 57.578 55.300 0.015 0.000 1.103 46 M CB -1.771 30.808 32.600 -0.035 0.000 1.307 46 M HN 0.143 nan 8.290 nan 0.000 0.409 47 P HA -0.175 nan 4.420 nan 0.000 0.215 47 P C 1.632 178.724 177.300 -0.346 0.000 1.157 47 P CA 1.275 64.163 63.100 -0.354 0.000 0.868 47 P CB -0.521 30.782 31.700 -0.661 0.000 0.788 48 F N -0.158 119.520 119.950 -0.455 0.000 2.102 48 F HA -0.139 4.389 4.527 0.001 0.000 0.298 48 F C 2.352 178.160 175.800 0.012 0.000 1.105 48 F CA 1.428 59.383 58.000 -0.073 0.000 1.239 48 F CB -0.958 38.107 39.000 0.108 0.000 0.991 48 F HN -0.237 nan 8.300 nan 0.000 0.474 49 M N 0.168 119.689 119.600 -0.132 0.000 2.080 49 M HA -0.183 4.299 4.480 0.002 0.000 0.260 49 M C 2.296 178.501 176.300 -0.159 0.000 1.068 49 M CA 2.189 57.360 55.300 -0.215 0.000 1.109 49 M CB -0.468 32.110 32.600 -0.037 0.000 1.342 49 M HN 0.248 nan 8.290 nan 0.000 0.405 50 A N 0.465 123.244 122.820 -0.069 0.000 1.851 50 A HA -0.238 4.083 4.320 0.002 0.000 0.216 50 A C 1.778 179.335 177.584 -0.045 0.000 1.195 50 A CA 2.312 54.326 52.037 -0.039 0.000 0.622 50 A CB -1.160 17.827 19.000 -0.021 0.000 0.831 50 A HN 0.600 nan 8.150 nan 0.000 0.444 51 D N -0.685 119.708 120.400 -0.012 0.000 2.117 51 D HA -0.100 4.541 4.640 0.002 0.000 0.198 51 D C 1.904 178.185 176.300 -0.033 0.000 0.982 51 D CA 1.279 55.305 54.000 0.043 0.000 0.828 51 D CB -0.426 40.500 40.800 0.211 0.000 0.967 51 D HN 0.314 nan 8.370 nan 0.000 0.464 52 L N 0.845 121.964 121.223 -0.173 0.000 1.994 52 L HA -0.125 4.216 4.340 0.002 0.000 0.208 52 L C 2.259 179.011 176.870 -0.197 0.000 1.071 52 L CA 1.468 56.147 54.840 -0.267 0.000 0.745 52 L CB -0.606 41.063 42.059 -0.650 0.000 0.892 52 L HN 0.004 nan 8.230 nan 0.000 0.431 53 L N -0.876 120.226 121.223 -0.201 0.000 2.131 53 L HA -0.225 4.116 4.340 0.002 0.000 0.210 53 L C 2.509 179.314 176.870 -0.109 0.000 1.092 53 L CA 1.262 56.007 54.840 -0.159 0.000 0.759 53 L CB -0.638 41.328 42.059 -0.156 0.000 0.903 53 L HN 0.268 nan 8.230 nan 0.000 0.435 54 K N -0.113 120.239 120.400 -0.080 0.000 2.209 54 K HA -0.089 4.232 4.320 0.002 0.000 0.204 54 K C 1.662 178.232 176.600 -0.050 0.000 1.048 54 K CA 0.895 57.150 56.287 -0.053 0.000 0.940 54 K CB 0.070 32.555 32.500 -0.026 0.000 0.729 54 K HN 0.202 nan 8.250 nan 0.000 0.451 55 R N 0.249 120.718 120.500 -0.052 0.000 2.427 55 R HA 0.090 4.431 4.340 0.002 0.000 0.262 55 R C -0.131 176.135 176.300 -0.056 0.000 0.943 55 R CA 0.305 56.381 56.100 -0.039 0.000 1.081 55 R CB 0.680 30.970 30.300 -0.017 0.000 1.166 55 R HN -0.053 nan 8.270 nan 0.000 0.534 56 T N 1.483 115.989 114.554 -0.079 0.000 2.947 56 T HA 0.066 4.418 4.350 0.002 0.000 0.337 56 T C -0.439 174.212 174.700 -0.082 0.000 1.139 56 T CA -0.470 61.578 62.100 -0.086 0.000 0.992 56 T CB 1.296 70.089 68.868 -0.125 0.000 1.043 56 T HN -0.090 nan 8.240 nan 0.000 0.498 57 D N 3.044 123.406 120.400 -0.064 0.000 2.608 57 D HA 0.240 4.881 4.640 0.002 0.000 0.224 57 D C -0.129 176.129 176.300 -0.070 0.000 1.123 57 D CA 0.339 54.294 54.000 -0.075 0.000 1.030 57 D CB 0.039 40.806 40.800 -0.056 0.000 1.093 57 D HN 0.408 nan 8.370 nan 0.000 0.497 58 T N 1.358 115.859 114.554 -0.088 0.000 2.840 58 T HA 0.244 4.596 4.350 0.002 0.000 0.317 58 T C -1.130 173.530 174.700 -0.066 0.000 1.401 58 T CA -0.602 61.476 62.100 -0.036 0.000 1.028 58 T CB 0.265 69.160 68.868 0.045 0.000 1.317 58 T HN 0.004 nan 8.240 nan 0.000 0.495 59 Y N 3.361 123.648 120.300 -0.023 0.000 2.526 59 Y HA 0.469 5.020 4.550 0.002 0.000 0.330 59 Y C 0.484 176.354 175.900 -0.050 0.000 1.156 59 Y CA 0.046 58.126 58.100 -0.032 0.000 1.419 59 Y CB 0.371 38.818 38.460 -0.021 0.000 1.250 59 Y HN 0.536 nan 8.280 nan 0.000 0.540 60 L N -0.018 121.241 121.223 0.060 0.000 2.775 60 L HA 0.618 4.959 4.340 0.002 0.000 0.263 60 L C -1.253 175.590 176.870 -0.045 0.000 1.017 60 L CA -1.390 53.436 54.840 -0.024 0.000 0.891 60 L CB 2.050 44.045 42.059 -0.107 0.000 1.482 60 L HN 0.483 nan 8.230 nan 0.000 0.410 61 E N 1.118 121.268 120.200 -0.084 0.000 2.195 61 E HA 0.737 5.088 4.350 0.002 0.000 0.271 61 E C -1.427 175.078 176.600 -0.159 0.000 0.923 61 E CA -0.846 55.497 56.400 -0.094 0.000 0.790 61 E CB 1.589 31.241 29.700 -0.081 0.000 1.155 61 E HN 0.750 nan 8.360 nan 0.000 0.402 62 M N 2.851 122.351 119.600 -0.167 0.000 2.404 62 M HA 0.411 4.892 4.480 0.002 0.000 0.338 62 M C -0.722 175.362 176.300 -0.360 0.000 1.150 62 M CA -0.686 54.437 55.300 -0.296 0.000 1.016 62 M CB 1.684 34.134 32.600 -0.250 0.000 1.672 62 M HN 0.466 nan 8.290 nan 0.000 0.448 63 D N 0.968 120.994 120.400 -0.623 0.000 2.643 63 D HA 0.655 5.296 4.640 0.002 0.000 0.283 63 D C -1.931 173.829 176.300 -0.901 0.000 1.242 63 D CA -0.201 53.492 54.000 -0.513 0.000 0.863 63 D CB 1.993 42.657 40.800 -0.227 0.000 1.382 63 D HN 0.374 nan 8.370 nan 0.000 0.444 64 F N -0.011 119.932 119.950 -0.010 0.000 2.601 64 F HA 0.563 5.092 4.527 0.003 0.000 0.309 64 F C 0.012 175.832 175.800 0.033 0.000 1.089 64 F CA -0.731 57.275 58.000 0.009 0.000 0.940 64 F CB 1.904 40.905 39.000 0.001 0.000 1.273 64 F HN 0.015 nan 8.300 nan 0.000 0.450 65 M N 1.893 121.632 119.600 0.233 0.000 2.602 65 M HA 0.817 5.298 4.480 0.002 0.000 0.312 65 M C -1.043 175.342 176.300 0.141 0.000 1.181 65 M CA -0.924 54.481 55.300 0.174 0.000 0.910 65 M CB 2.530 35.239 32.600 0.182 0.000 1.723 65 M HN 0.697 nan 8.290 nan 0.000 0.459 66 A N 1.891 124.769 122.820 0.095 0.000 2.356 66 A HA 0.870 5.191 4.320 0.002 0.000 0.310 66 A C -0.898 176.705 177.584 0.032 0.000 1.075 66 A CA -0.665 51.404 52.037 0.054 0.000 0.746 66 A CB 1.219 20.238 19.000 0.031 0.000 1.221 66 A HN 0.780 nan 8.150 nan 0.000 0.443 67 V N -0.005 119.914 119.914 0.009 0.000 3.130 67 V HA 0.995 5.116 4.120 0.002 0.000 0.310 67 V C -0.234 175.815 176.094 -0.075 0.000 1.158 67 V CA -0.196 62.085 62.300 -0.032 0.000 1.029 67 V CB 1.540 33.355 31.823 -0.013 0.000 1.057 67 V HN 1.611 nan 8.190 nan 0.000 0.436 68 S N 0.543 116.152 115.700 -0.151 0.000 2.595 68 S HA 0.719 5.190 4.470 0.002 0.000 0.281 68 S C -0.347 174.095 174.600 -0.262 0.000 1.117 68 S CA -0.211 57.889 58.200 -0.168 0.000 0.873 68 S CB 1.531 64.641 63.200 -0.150 0.000 1.108 68 S HN 1.664 nan 8.310 nan 0.000 0.477 69 S N 0.008 115.596 115.700 -0.186 0.000 2.580 69 S HA 0.357 4.828 4.470 0.002 0.000 0.274 69 S C -0.319 174.165 174.600 -0.193 0.000 1.329 69 S CA -0.321 57.776 58.200 -0.171 0.000 1.036 69 S CB -0.129 63.024 63.200 -0.078 0.000 0.919 69 S HN 0.651 nan 8.310 nan 0.000 0.515 70 Y N 3.508 123.745 120.300 -0.105 0.000 2.466 70 Y HA 0.322 4.873 4.550 0.001 0.000 0.272 70 Y C 1.615 177.434 175.900 -0.136 0.000 1.169 70 Y CA 0.541 58.571 58.100 -0.118 0.000 1.285 70 Y CB -0.151 38.219 38.460 -0.149 0.000 1.078 70 Y HN 1.033 nan 8.280 nan 0.000 0.523 71 G N 0.287 109.099 108.800 0.019 0.000 2.545 71 G HA2 -0.258 3.703 3.960 0.002 0.000 0.211 71 G HA3 -0.258 3.703 3.960 0.002 0.000 0.211 71 G C 0.817 175.711 174.900 -0.011 0.000 1.167 71 G CA -0.068 45.028 45.100 -0.007 0.000 1.151 71 G HN 0.372 nan 8.290 nan 0.000 0.581 72 H N 0.923 120.006 119.070 0.020 0.000 2.535 72 H HA 0.147 4.703 4.556 0.000 0.000 0.273 72 H C 2.324 177.654 175.328 0.004 0.000 0.983 72 H CA 1.970 58.023 56.048 0.008 0.000 1.238 72 H CB -0.295 29.469 29.762 0.004 0.000 1.412 72 H HN 0.692 nan 8.280 nan 0.000 0.562 73 S N 0.317 115.816 115.700 -0.336 0.000 2.561 73 S HA -0.026 4.445 4.470 0.002 0.000 0.225 73 S C 1.542 176.094 174.600 -0.080 0.000 0.977 73 S CA 0.772 58.858 58.200 -0.190 0.000 0.926 73 S CB -0.114 62.921 63.200 -0.276 0.000 0.769 73 S HN 0.351 nan 8.310 nan 0.000 0.533 74 T N 1.619 116.145 114.554 -0.047 0.000 3.033 74 T HA 0.169 4.520 4.350 0.002 0.000 0.248 74 T C 1.799 176.480 174.700 -0.031 0.000 1.040 74 T CA 0.592 62.663 62.100 -0.048 0.000 1.133 74 T CB -0.141 68.697 68.868 -0.050 0.000 0.895 74 T HN 0.261 nan 8.240 nan 0.000 0.465 75 V N 1.851 121.764 119.914 -0.002 0.000 2.490 75 V HA -0.096 4.025 4.120 0.002 0.000 0.250 75 V C 2.336 178.442 176.094 0.020 0.000 1.061 75 V CA 1.645 63.955 62.300 0.016 0.000 1.064 75 V CB -0.517 31.333 31.823 0.045 0.000 0.670 75 V HN 0.396 nan 8.190 nan 0.000 0.461 76 S N -1.266 114.449 115.700 0.025 0.000 2.524 76 S HA 0.029 4.500 4.470 0.002 0.000 0.216 76 S C 1.504 176.109 174.600 0.009 0.000 0.987 76 S CA 0.927 59.143 58.200 0.026 0.000 0.909 76 S CB 0.393 63.624 63.200 0.052 0.000 0.781 76 S HN 0.678 nan 8.310 nan 0.000 0.521 77 T N -0.917 113.631 114.554 -0.011 0.000 3.147 77 T HA 0.389 4.740 4.350 0.002 0.000 0.275 77 T C 1.263 175.948 174.700 -0.025 0.000 0.879 77 T CA 0.381 62.473 62.100 -0.013 0.000 0.863 77 T CB 0.871 69.726 68.868 -0.022 0.000 1.236 77 T HN 0.409 nan 8.240 nan 0.000 0.582 78 G N 2.397 111.159 108.800 -0.062 0.000 2.284 78 G HA2 -0.258 3.703 3.960 0.002 0.000 0.230 78 G HA3 -0.258 3.703 3.960 0.002 0.000 0.230 78 G C 0.014 174.708 174.900 -0.344 0.000 1.021 78 G CA 0.190 45.240 45.100 -0.084 0.000 0.619 78 G HN 0.623 nan 8.290 nan 0.000 0.510 79 E N 1.135 121.016 120.200 -0.532 0.000 2.694 79 E HA 0.328 4.680 4.350 0.002 0.000 0.250 79 E C 0.676 176.941 176.600 -0.558 0.000 0.963 79 E CA 0.438 56.200 56.400 -1.064 0.000 0.949 79 E CB 0.306 29.733 29.700 -0.454 0.000 0.911 79 E HN 1.030 nan 8.360 nan 0.000 0.500 80 V N 1.523 121.044 119.914 -0.655 0.000 3.046 80 V HA 0.498 4.619 4.120 0.002 0.000 0.316 80 V C -0.402 175.493 176.094 -0.332 0.000 1.104 80 V CA -1.213 60.877 62.300 -0.351 0.000 1.006 80 V CB 1.721 33.419 31.823 -0.209 0.000 1.058 80 V HN 0.624 nan 8.190 nan 0.000 0.440 81 K N 2.020 122.004 120.400 -0.693 0.000 2.258 81 K HA 0.548 4.869 4.320 0.002 0.000 0.284 81 K C -0.759 175.731 176.600 -0.184 0.000 1.051 81 K CA -0.557 55.398 56.287 -0.553 0.000 0.923 81 K CB 0.799 32.810 32.500 -0.815 0.000 1.046 81 K HN 0.755 nan 8.250 nan 0.000 0.474 82 I N 6.923 127.477 120.570 -0.026 0.000 2.337 82 I HA 0.001 4.172 4.170 0.002 0.000 0.291 82 I C 0.914 177.037 176.117 0.010 0.000 1.046 82 I CA -0.160 61.154 61.300 0.024 0.000 1.324 82 I CB 0.830 38.879 38.000 0.082 0.000 1.409 82 I HN 0.681 nan 8.210 nan 0.000 0.494 83 L N 5.561 126.785 121.223 0.002 0.000 2.357 83 L HA 0.219 4.560 4.340 0.002 0.000 0.211 83 L C 0.935 177.820 176.870 0.024 0.000 1.075 83 L CA 0.540 55.381 54.840 0.002 0.000 0.830 83 L CB -0.032 42.018 42.059 -0.015 0.000 0.996 83 L HN 0.490 nan 8.230 nan 0.000 0.467 84 K N 0.603 121.028 120.400 0.042 0.000 2.601 84 K HA 0.181 4.502 4.320 0.002 0.000 0.249 84 K C -1.576 175.073 176.600 0.081 0.000 0.966 84 K CA -0.433 55.888 56.287 0.057 0.000 0.827 84 K CB 2.115 34.651 32.500 0.059 0.000 1.178 84 K HN -0.207 nan 8.250 nan 0.000 0.437 85 D N 2.765 123.214 120.400 0.081 0.000 2.423 85 D HA 0.300 4.942 4.640 0.002 0.000 0.255 85 D C 0.188 176.543 176.300 0.093 0.000 1.174 85 D CA -0.407 53.653 54.000 0.100 0.000 1.008 85 D CB 0.887 41.741 40.800 0.091 0.000 1.101 85 D HN 0.459 nan 8.370 nan 0.000 0.516 86 L N 1.316 122.594 121.223 0.092 0.000 2.461 86 L HA 0.044 4.385 4.340 0.002 0.000 0.272 86 L C 1.216 178.106 176.870 0.033 0.000 1.197 86 L CA -0.255 54.612 54.840 0.045 0.000 0.836 86 L CB 0.361 42.419 42.059 -0.002 0.000 1.105 86 L HN 0.362 nan 8.230 nan 0.000 0.477 87 D N -0.192 120.220 120.400 0.021 0.000 2.347 87 D HA -0.021 4.620 4.640 0.002 0.000 0.215 87 D C 0.708 177.008 176.300 0.001 0.000 0.976 87 D CA 0.762 54.774 54.000 0.019 0.000 0.884 87 D CB 0.345 41.161 40.800 0.027 0.000 0.915 87 D HN 0.528 nan 8.370 nan 0.000 0.526 88 T N -0.944 113.599 114.554 -0.018 0.000 2.883 88 T HA 0.366 4.717 4.350 0.002 0.000 0.296 88 T C -0.615 174.065 174.700 -0.033 0.000 1.117 88 T CA -0.729 61.355 62.100 -0.027 0.000 1.006 88 T CB 1.482 70.325 68.868 -0.042 0.000 1.191 88 T HN -0.026 nan 8.240 nan 0.000 0.508 89 S N 1.304 116.986 115.700 -0.031 0.000 2.585 89 S HA 0.262 4.733 4.470 0.002 0.000 0.273 89 S C 1.201 175.766 174.600 -0.058 0.000 1.339 89 S CA -0.622 57.560 58.200 -0.031 0.000 1.028 89 S CB 1.002 64.186 63.200 -0.026 0.000 0.906 89 S HN 0.495 nan 8.310 nan 0.000 0.528 90 V N 0.711 120.593 119.914 -0.053 0.000 2.878 90 V HA 0.090 4.212 4.120 0.002 0.000 0.250 90 V C 1.359 177.415 176.094 -0.064 0.000 1.075 90 V CA 0.767 63.016 62.300 -0.084 0.000 1.096 90 V CB -0.966 30.826 31.823 -0.052 0.000 0.724 90 V HN 1.003 nan 8.190 nan 0.000 0.467 91 E N 0.774 120.942 120.200 -0.053 0.000 2.694 91 E HA 0.104 4.455 4.350 0.002 0.000 0.250 91 E C 1.329 177.903 176.600 -0.044 0.000 0.963 91 E CA 0.807 57.176 56.400 -0.053 0.000 0.949 91 E CB -0.078 29.589 29.700 -0.054 0.000 0.911 91 E HN 0.494 nan 8.360 nan 0.000 0.500 92 G N 4.245 113.022 108.800 -0.038 0.000 2.189 92 G HA2 -0.277 3.685 3.960 0.002 0.000 0.267 92 G HA3 -0.277 3.685 3.960 0.002 0.000 0.267 92 G C 0.119 175.003 174.900 -0.027 0.000 0.975 92 G CA 0.314 45.397 45.100 -0.029 0.000 0.644 92 G HN 0.487 nan 8.290 nan 0.000 0.537 93 R N 0.766 121.243 120.500 -0.038 0.000 2.536 93 R HA 0.450 4.791 4.340 0.002 0.000 0.279 93 R C -0.678 175.608 176.300 -0.023 0.000 1.001 93 R CA -0.817 55.258 56.100 -0.041 0.000 1.027 93 R CB 0.563 30.817 30.300 -0.078 0.000 1.096 93 R HN 0.176 nan 8.270 nan 0.000 0.502 94 D N 2.455 122.860 120.400 0.008 0.000 2.347 94 D HA 0.206 4.847 4.640 0.002 0.000 0.235 94 D C 0.212 176.518 176.300 0.010 0.000 1.149 94 D CA -0.119 53.923 54.000 0.070 0.000 0.850 94 D CB 1.097 42.011 40.800 0.190 0.000 1.061 94 D HN 0.128 nan 8.370 nan 0.000 0.487 95 I N 2.797 123.355 120.570 -0.020 0.000 2.353 95 I HA 0.229 4.400 4.170 0.002 0.000 0.293 95 I C 0.130 176.224 176.117 -0.039 0.000 0.992 95 I CA -0.774 60.456 61.300 -0.117 0.000 1.268 95 I CB 1.227 39.093 38.000 -0.224 0.000 1.387 95 I HN 0.174 nan 8.210 nan 0.000 0.478 96 L N 8.281 129.430 121.223 -0.123 0.000 2.342 96 L HA 0.534 4.876 4.340 0.002 0.000 0.276 96 L C -0.547 176.285 176.870 -0.062 0.000 0.997 96 L CA -0.098 54.692 54.840 -0.083 0.000 0.838 96 L CB 0.875 42.768 42.059 -0.276 0.000 1.224 96 L HN 0.348 nan 8.230 nan 0.000 0.416 97 I N 5.668 126.266 120.570 0.047 0.000 2.352 97 I HA 0.312 4.484 4.170 0.002 0.000 0.290 97 I C -0.418 175.754 176.117 0.092 0.000 1.036 97 I CA -0.682 60.667 61.300 0.082 0.000 1.336 97 I CB 1.378 39.481 38.000 0.173 0.000 1.407 97 I HN 0.250 nan 8.210 nan 0.000 0.497 98 V N 5.808 125.760 119.914 0.062 0.000 2.370 98 V HA 0.389 4.510 4.120 0.002 0.000 0.279 98 V C -0.112 176.098 176.094 0.194 0.000 1.029 98 V CA -0.431 61.932 62.300 0.105 0.000 0.870 98 V CB 1.394 33.196 31.823 -0.035 0.000 0.984 98 V HN 0.687 nan 8.190 nan 0.000 0.451 99 E N 2.747 123.123 120.200 0.294 0.000 2.343 99 E HA 0.398 4.749 4.350 0.002 0.000 0.270 99 E C 0.183 176.934 176.600 0.251 0.000 0.895 99 E CA -0.565 55.977 56.400 0.236 0.000 0.767 99 E CB 1.953 31.753 29.700 0.166 0.000 1.248 99 E HN 0.633 nan 8.360 nan 0.000 0.440 100 D N 2.957 123.447 120.400 0.150 0.000 2.201 100 D HA 0.075 4.716 4.640 0.002 0.000 0.209 100 D C 0.625 176.924 176.300 -0.003 0.000 0.961 100 D CA 0.525 54.558 54.000 0.055 0.000 0.861 100 D CB 0.549 41.391 40.800 0.071 0.000 0.997 100 D HN 0.346 nan 8.370 nan 0.000 0.486 101 I N -0.328 120.259 120.570 0.028 0.000 2.752 101 I HA 0.346 4.517 4.170 0.002 0.000 0.295 101 I C -1.639 174.495 176.117 0.029 0.000 1.219 101 I CA -1.020 60.289 61.300 0.015 0.000 1.030 101 I CB 2.455 40.453 38.000 -0.003 0.000 1.259 101 I HN -0.211 nan 8.210 nan 0.000 0.423 102 I N 6.804 127.392 120.570 0.030 0.000 2.389 102 I HA 0.350 4.521 4.170 0.002 0.000 0.288 102 I C -0.285 175.845 176.117 0.021 0.000 0.999 102 I CA -0.244 61.076 61.300 0.034 0.000 1.129 102 I CB 1.607 39.635 38.000 0.046 0.000 1.288 102 I HN 0.609 nan 8.210 nan 0.000 0.444 103 D N 2.600 123.008 120.400 0.014 0.000 3.040 103 D HA -0.027 4.615 4.640 0.002 0.000 0.221 103 D C 1.827 178.133 176.300 0.010 0.000 1.515 103 D CA 1.084 55.087 54.000 0.005 0.000 1.379 103 D CB 0.053 40.846 40.800 -0.012 0.000 0.992 103 D HN 0.424 nan 8.370 nan 0.000 0.234 104 S N -0.501 115.204 115.700 0.008 0.000 2.406 104 S HA 0.157 4.628 4.470 0.002 0.000 0.228 104 S C 1.880 176.492 174.600 0.019 0.000 1.020 104 S CA 1.660 59.867 58.200 0.011 0.000 0.965 104 S CB -0.216 62.989 63.200 0.008 0.000 0.798 104 S HN 0.750 nan 8.310 nan 0.000 0.488 105 G N 1.112 109.927 108.800 0.024 0.000 2.184 105 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 105 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 105 G C 0.655 175.578 174.900 0.039 0.000 0.975 105 G CA 0.558 45.678 45.100 0.034 0.000 0.642 105 G HN 0.522 nan 8.290 nan 0.000 0.536 106 L N -0.115 121.127 121.223 0.032 0.000 1.994 106 L HA -0.061 4.280 4.340 0.002 0.000 0.208 106 L C 3.091 179.994 176.870 0.056 0.000 1.071 106 L CA 2.223 57.086 54.840 0.037 0.000 0.745 106 L CB -0.908 41.162 42.059 0.019 0.000 0.892 106 L HN 0.311 nan 8.230 nan 0.000 0.431 107 T N -0.005 114.576 114.554 0.044 0.000 2.708 107 T HA -0.169 4.183 4.350 0.002 0.000 0.266 107 T C 1.826 176.582 174.700 0.095 0.000 1.037 107 T CA 1.186 63.323 62.100 0.062 0.000 1.146 107 T CB -0.208 68.681 68.868 0.035 0.000 0.865 107 T HN 0.054 nan 8.240 nan 0.000 0.435 108 L N 1.058 122.323 121.223 0.070 0.000 2.093 108 L HA 0.028 4.369 4.340 0.002 0.000 0.208 108 L C 2.659 179.558 176.870 0.048 0.000 1.085 108 L CA 1.555 56.434 54.840 0.064 0.000 0.755 108 L CB -0.984 41.117 42.059 0.070 0.000 0.904 108 L HN 0.191 nan 8.230 nan 0.000 0.435 109 S N -1.826 113.909 115.700 0.059 0.000 2.368 109 S HA -0.282 4.189 4.470 0.002 0.000 0.225 109 S C 2.147 176.772 174.600 0.041 0.000 1.030 109 S CA 1.352 59.581 58.200 0.047 0.000 0.999 109 S CB -0.581 62.651 63.200 0.054 0.000 0.844 109 S HN 0.595 nan 8.310 nan 0.000 0.459 110 Y N 1.859 122.128 120.300 -0.050 0.000 2.181 110 Y HA -0.042 4.510 4.550 0.003 0.000 0.288 110 Y C 1.861 177.671 175.900 -0.150 0.000 1.146 110 Y CA 1.767 59.823 58.100 -0.073 0.000 1.164 110 Y CB -0.408 38.020 38.460 -0.054 0.000 0.982 110 Y HN 0.261 nan 8.280 nan 0.000 0.515 111 L N -1.350 119.743 121.223 -0.217 0.000 2.056 111 L HA -0.189 4.153 4.340 0.002 0.000 0.207 111 L C 2.395 178.830 176.870 -0.725 0.000 1.078 111 L CA 0.955 55.455 54.840 -0.566 0.000 0.749 111 L CB -0.809 41.032 42.059 -0.365 0.000 0.901 111 L HN 0.100 nan 8.230 nan 0.000 0.433 112 V N 0.036 119.780 119.914 -0.283 0.000 2.255 112 V HA -0.327 3.794 4.120 0.002 0.000 0.247 112 V C 2.035 178.070 176.094 -0.098 0.000 1.051 112 V CA 2.087 64.338 62.300 -0.082 0.000 1.018 112 V CB -0.483 31.355 31.823 0.025 0.000 0.641 112 V HN 0.462 nan 8.190 nan 0.000 0.445 113 D N -0.550 119.766 120.400 -0.140 0.000 2.269 113 D HA -0.081 4.560 4.640 0.002 0.000 0.208 113 D C 1.895 178.114 176.300 -0.135 0.000 0.963 113 D CA 0.690 54.633 54.000 -0.094 0.000 0.864 113 D CB -0.014 40.746 40.800 -0.066 0.000 0.936 113 D HN 0.362 nan 8.370 nan 0.000 0.505 114 L N 0.089 121.102 121.223 -0.350 0.000 2.027 114 L HA -0.111 4.230 4.340 0.002 0.000 0.206 114 L C 1.818 178.648 176.870 -0.067 0.000 1.074 114 L CA 1.517 56.163 54.840 -0.324 0.000 0.745 114 L CB -0.641 41.032 42.059 -0.643 0.000 0.898 114 L HN -0.171 nan 8.230 nan 0.000 0.433 115 F N 0.309 120.242 119.950 -0.028 0.000 2.234 115 F HA -0.111 4.418 4.527 0.002 0.000 0.299 115 F C 2.364 178.157 175.800 -0.012 0.000 1.087 115 F CA 1.101 59.093 58.000 -0.014 0.000 1.340 115 F CB -1.041 37.952 39.000 -0.013 0.000 1.031 115 F HN 0.102 nan 8.300 nan 0.000 0.500 116 K N -0.939 119.555 120.400 0.158 0.000 2.097 116 K HA -0.207 4.114 4.320 0.002 0.000 0.205 116 K C 2.034 178.678 176.600 0.073 0.000 1.050 116 K CA 1.373 57.717 56.287 0.096 0.000 0.938 116 K CB -0.618 31.926 32.500 0.074 0.000 0.718 116 K HN 0.279 nan 8.250 nan 0.000 0.442 117 Y N 2.119 122.419 120.300 0.000 0.000 2.224 117 Y HA -0.142 4.409 4.550 0.002 0.000 0.289 117 Y C 1.435 177.345 175.900 0.017 0.000 1.146 117 Y CA 1.390 59.485 58.100 -0.007 0.000 1.182 117 Y CB -0.033 38.403 38.460 -0.040 0.000 0.983 117 Y HN -0.142 nan 8.280 nan 0.000 0.524 118 R N 1.083 121.454 120.500 -0.216 0.000 2.328 118 R HA 0.019 4.360 4.340 0.002 0.000 0.200 118 R C 0.139 176.342 176.300 -0.162 0.000 0.983 118 R CA 0.609 56.565 56.100 -0.240 0.000 1.062 118 R CB -0.245 30.062 30.300 0.012 0.000 0.956 118 R HN 0.259 nan 8.270 nan 0.000 0.479 119 K N -0.830 119.488 120.400 -0.137 0.000 3.218 119 K HA -0.162 4.160 4.320 0.002 0.000 0.276 119 K C -0.332 176.246 176.600 -0.037 0.000 1.173 119 K CA 0.307 56.544 56.287 -0.084 0.000 0.812 119 K CB -1.611 30.823 32.500 -0.110 0.000 1.275 119 K HN 0.370 nan 8.250 nan 0.000 0.504 120 A N 1.126 123.945 122.820 -0.002 0.000 2.466 120 A HA 0.063 4.384 4.320 0.002 0.000 0.238 120 A C 1.345 178.932 177.584 0.005 0.000 1.074 120 A CA 0.697 52.735 52.037 0.002 0.000 0.774 120 A CB 0.463 19.484 19.000 0.035 0.000 1.015 120 A HN 0.408 nan 8.150 nan 0.000 0.498 121 K N 0.161 120.562 120.400 0.002 0.000 2.062 121 K HA -0.021 4.300 4.320 0.002 0.000 0.205 121 K C 0.500 177.114 176.600 0.023 0.000 1.051 121 K CA 1.475 57.766 56.287 0.008 0.000 0.941 121 K CB -0.072 32.431 32.500 0.006 0.000 0.719 121 K HN 0.913 nan 8.250 nan 0.000 0.440 122 S N -1.293 114.431 115.700 0.041 0.000 2.570 122 S HA 0.533 5.004 4.470 0.002 0.000 0.270 122 S C -1.174 173.477 174.600 0.085 0.000 1.149 122 S CA -1.103 57.133 58.200 0.061 0.000 0.837 122 S CB 2.357 65.596 63.200 0.064 0.000 1.124 122 S HN -0.144 nan 8.310 nan 0.000 0.465 123 V N 1.641 121.618 119.914 0.104 0.000 2.569 123 V HA 0.605 4.726 4.120 0.002 0.000 0.301 123 V C -0.623 175.557 176.094 0.143 0.000 1.044 123 V CA -0.523 61.857 62.300 0.134 0.000 0.874 123 V CB 1.556 33.483 31.823 0.174 0.000 1.002 123 V HN 0.966 nan 8.190 nan 0.000 0.424 124 K N 4.298 124.806 120.400 0.179 0.000 2.400 124 K HA 0.809 5.130 4.320 0.002 0.000 0.246 124 K C -1.415 175.310 176.600 0.210 0.000 0.995 124 K CA -0.789 55.620 56.287 0.204 0.000 0.840 124 K CB 2.994 35.682 32.500 0.313 0.000 1.293 124 K HN 0.505 nan 8.250 nan 0.000 0.445 125 I N 1.467 122.166 120.570 0.215 0.000 2.533 125 I HA 0.306 4.477 4.170 0.002 0.000 0.290 125 I C -1.183 175.118 176.117 0.307 0.000 1.056 125 I CA -1.155 60.275 61.300 0.216 0.000 1.057 125 I CB 2.117 40.211 38.000 0.157 0.000 1.240 125 I HN 0.212 nan 8.210 nan 0.000 0.423 126 V N 5.542 125.643 119.914 0.311 0.000 2.448 126 V HA 0.642 4.763 4.120 0.002 0.000 0.295 126 V C -0.617 175.695 176.094 0.364 0.000 1.025 126 V CA 0.136 62.660 62.300 0.372 0.000 0.859 126 V CB 1.938 33.921 31.823 0.266 0.000 0.988 126 V HN 0.836 nan 8.190 nan 0.000 0.431 127 T N 5.606 120.341 114.554 0.301 0.000 2.876 127 T HA 0.397 4.748 4.350 0.002 0.000 0.289 127 T C 0.395 175.082 174.700 -0.022 0.000 1.014 127 T CA -0.273 61.938 62.100 0.185 0.000 0.986 127 T CB 1.574 70.505 68.868 0.105 0.000 1.021 127 T HN 0.736 nan 8.240 nan 0.000 0.458 128 L N 5.193 126.134 121.223 -0.470 0.000 2.072 128 L HA 0.453 4.794 4.340 0.002 0.000 0.205 128 L C -0.035 176.762 176.870 -0.123 0.000 1.079 128 L CA 1.732 56.160 54.840 -0.686 0.000 0.752 128 L CB -0.229 41.204 42.059 -1.043 0.000 0.906 128 L HN 0.588 nan 8.230 nan 0.000 0.436 129 L N -0.227 120.956 121.223 -0.067 0.000 2.362 129 L HA 0.456 4.797 4.340 0.002 0.000 0.271 129 L C -1.317 175.569 176.870 0.027 0.000 1.002 129 L CA -0.809 54.047 54.840 0.027 0.000 0.818 129 L CB 1.782 43.848 42.059 0.011 0.000 1.298 129 L HN -0.090 nan 8.230 nan 0.000 0.420 130 D N 1.653 122.080 120.400 0.044 0.000 2.787 130 D HA 0.276 4.917 4.640 0.002 0.000 0.246 130 D C -0.929 175.391 176.300 0.033 0.000 1.150 130 D CA -0.459 53.563 54.000 0.037 0.000 0.864 130 D CB 2.049 42.873 40.800 0.039 0.000 1.481 130 D HN 0.351 nan 8.370 nan 0.000 0.509 131 K N 5.061 125.475 120.400 0.025 0.000 2.679 131 K HA 0.298 4.619 4.320 0.002 0.000 0.188 131 K C -1.872 174.744 176.600 0.025 0.000 1.055 131 K CA -1.722 54.579 56.287 0.023 0.000 1.006 131 K CB 1.233 33.740 32.500 0.011 0.000 1.317 131 K HN 0.216 nan 8.250 nan 0.000 0.584 132 P HA -0.196 nan 4.420 nan 0.000 0.218 132 P C 1.041 178.356 177.300 0.025 0.000 1.148 132 P CA 1.404 64.519 63.100 0.026 0.000 0.822 132 P CB 0.009 31.724 31.700 0.025 0.000 0.784 133 T N -3.754 110.819 114.554 0.031 0.000 3.051 133 T HA 0.008 4.359 4.350 0.002 0.000 0.269 133 T C 2.001 176.714 174.700 0.022 0.000 1.127 133 T CA 1.181 63.299 62.100 0.030 0.000 1.107 133 T CB -1.310 67.585 68.868 0.045 0.000 0.898 133 T HN 0.153 nan 8.240 nan 0.000 0.517 134 G N 0.929 109.741 108.800 0.020 0.000 2.985 134 G HA2 0.107 4.068 3.960 0.002 0.000 0.209 134 G HA3 0.107 4.068 3.960 0.002 0.000 0.209 134 G C 0.658 175.565 174.900 0.011 0.000 1.165 134 G CA -0.671 44.436 45.100 0.012 0.000 0.776 134 G HN 0.264 nan 8.290 nan 0.000 0.541 135 R N 0.764 121.273 120.500 0.015 0.000 2.585 135 R HA 0.160 4.502 4.340 0.002 0.000 0.275 135 R C 0.538 176.846 176.300 0.014 0.000 1.018 135 R CA 0.111 56.220 56.100 0.015 0.000 1.072 135 R CB 0.752 31.062 30.300 0.017 0.000 0.953 135 R HN 0.052 nan 8.270 nan 0.000 0.419 136 K N 0.703 121.112 120.400 0.015 0.000 2.373 136 K HA 0.173 4.495 4.320 0.002 0.000 0.200 136 K C 0.339 176.949 176.600 0.017 0.000 1.054 136 K CA -0.003 56.292 56.287 0.014 0.000 1.065 136 K CB 0.795 33.303 32.500 0.014 0.000 0.886 136 K HN 0.324 nan 8.250 nan 0.000 0.546 137 V N 0.977 120.902 119.914 0.019 0.000 3.147 137 V HA 0.312 4.433 4.120 0.002 0.000 0.306 137 V C -1.806 174.300 176.094 0.021 0.000 1.209 137 V CA -0.966 61.347 62.300 0.021 0.000 1.023 137 V CB 2.429 34.268 31.823 0.027 0.000 1.059 137 V HN -0.012 nan 8.190 nan 0.000 0.435 138 D N 4.087 124.499 120.400 0.019 0.000 2.343 138 D HA 0.538 5.180 4.640 0.002 0.000 0.255 138 D C -0.695 175.617 176.300 0.021 0.000 1.187 138 D CA 0.493 54.504 54.000 0.018 0.000 0.875 138 D CB 1.351 42.160 40.800 0.015 0.000 1.136 138 D HN 0.416 nan 8.370 nan 0.000 0.469 139 L N 2.370 123.606 121.223 0.022 0.000 2.737 139 L HA 0.239 4.580 4.340 0.002 0.000 0.261 139 L C -1.428 175.456 176.870 0.024 0.000 0.949 139 L CA -0.398 54.458 54.840 0.026 0.000 0.952 139 L CB 1.286 43.365 42.059 0.033 0.000 1.337 139 L HN 0.124 nan 8.230 nan 0.000 0.430 140 K N 3.769 124.181 120.400 0.019 0.000 2.244 140 K HA 0.862 5.183 4.320 0.002 0.000 0.260 140 K C -0.306 176.303 176.600 0.015 0.000 0.951 140 K CA -0.612 55.683 56.287 0.013 0.000 0.826 140 K CB 2.001 34.501 32.500 0.000 0.000 1.108 140 K HN 0.709 nan 8.250 nan 0.000 0.433 141 A N 2.254 125.088 122.820 0.024 0.000 2.407 141 A HA 0.055 4.377 4.320 0.002 0.000 0.248 141 A C 0.419 177.993 177.584 -0.017 0.000 1.082 141 A CA -0.188 51.873 52.037 0.039 0.000 0.785 141 A CB 0.194 19.238 19.000 0.073 0.000 1.020 141 A HN 0.829 nan 8.150 nan 0.000 0.489 142 D N -0.319 120.049 120.400 -0.053 0.000 2.194 142 D HA 0.015 4.656 4.640 0.002 0.000 0.204 142 D C -0.618 175.378 176.300 -0.507 0.000 0.964 142 D CA 1.712 55.528 54.000 -0.305 0.000 0.846 142 D CB 0.085 40.659 40.800 -0.377 0.000 0.962 142 D HN 0.625 nan 8.370 nan 0.000 0.490 143 Y N -0.227 120.118 120.300 0.075 0.000 2.406 143 Y HA 0.444 4.995 4.550 0.002 0.000 0.340 143 Y C -0.333 175.609 175.900 0.069 0.000 0.975 143 Y CA -0.956 57.187 58.100 0.072 0.000 1.056 143 Y CB 2.334 40.854 38.460 0.100 0.000 1.210 143 Y HN -0.407 nan 8.280 nan 0.000 0.448 144 V N 2.096 122.107 119.914 0.162 0.000 2.623 144 V HA 0.455 4.577 4.120 0.002 0.000 0.304 144 V C 0.539 176.624 176.094 -0.016 0.000 1.054 144 V CA -0.404 61.941 62.300 0.075 0.000 0.882 144 V CB 1.682 33.525 31.823 0.032 0.000 1.002 144 V HN 1.064 nan 8.190 nan 0.000 0.424 145 G N 3.632 112.392 108.800 -0.067 0.000 2.454 145 G HA2 0.067 4.028 3.960 0.002 0.000 0.214 145 G HA3 0.067 4.028 3.960 0.002 0.000 0.214 145 G C 0.029 174.517 174.900 -0.687 0.000 1.217 145 G CA 0.887 45.786 45.100 -0.335 0.000 0.799 145 G HN 0.447 nan 8.290 nan 0.000 0.538 146 F N -0.339 119.593 119.950 -0.030 0.000 2.569 146 F HA 0.466 4.994 4.527 0.002 0.000 0.312 146 F C -0.365 175.421 175.800 -0.023 0.000 1.109 146 F CA -0.812 57.172 58.000 -0.026 0.000 0.919 146 F CB 2.314 41.288 39.000 -0.043 0.000 1.211 146 F HN -0.270 nan 8.300 nan 0.000 0.446 147 T N 3.563 118.205 114.554 0.147 0.000 2.744 147 T HA 0.537 4.888 4.350 0.002 0.000 0.291 147 T C -0.327 174.423 174.700 0.084 0.000 0.957 147 T CA -0.563 61.589 62.100 0.085 0.000 1.002 147 T CB 0.713 69.611 68.868 0.051 0.000 0.919 147 T HN 0.488 nan 8.240 nan 0.000 0.468 148 V N 3.336 123.283 119.914 0.055 0.000 2.732 148 V HA 0.794 4.915 4.120 0.002 0.000 0.310 148 V C -2.245 173.850 176.094 0.001 0.000 1.053 148 V CA -2.264 60.047 62.300 0.019 0.000 0.957 148 V CB 1.390 33.214 31.823 0.001 0.000 1.018 148 V HN 0.542 nan 8.190 nan 0.000 0.452 149 P HA 0.253 nan 4.420 nan 0.000 0.342 149 P C -0.452 176.823 177.300 -0.042 0.000 1.384 149 P CA -0.048 63.007 63.100 -0.076 0.000 0.837 149 P CB 0.262 31.831 31.700 -0.218 0.000 2.025 150 H N -0.822 118.253 119.070 0.008 0.000 2.726 150 H HA 0.452 5.009 4.556 0.002 0.000 0.244 150 H C -0.428 174.910 175.328 0.017 0.000 1.669 150 H CA -0.352 55.700 56.048 0.006 0.000 1.293 150 H CB -0.218 29.552 29.762 0.013 0.000 1.640 150 H HN 0.227 nan 8.280 nan 0.000 0.553 151 E N 1.929 122.145 120.200 0.026 0.000 2.277 151 E HA 0.201 4.552 4.350 0.002 0.000 0.266 151 E C -1.161 175.463 176.600 0.039 0.000 0.901 151 E CA -1.176 55.246 56.400 0.038 0.000 0.782 151 E CB 2.645 32.342 29.700 -0.006 0.000 1.228 151 E HN 0.436 nan 8.360 nan 0.000 0.424 152 F N 3.003 122.904 119.950 -0.082 0.000 2.375 152 F HA 0.186 4.713 4.527 0.000 0.000 0.362 152 F C 0.012 175.725 175.800 -0.145 0.000 1.129 152 F CA -0.652 57.235 58.000 -0.189 0.000 1.154 152 F CB 0.349 39.105 39.000 -0.408 0.000 1.205 152 F HN 0.134 nan 8.300 nan 0.000 0.513 153 V N 5.365 125.267 119.914 -0.020 0.000 2.769 153 V HA 0.897 5.018 4.120 0.002 0.000 0.312 153 V C -0.686 175.429 176.094 0.036 0.000 1.058 153 V CA -0.616 61.701 62.300 0.028 0.000 0.952 153 V CB 1.202 33.013 31.823 -0.019 0.000 1.019 153 V HN 0.632 nan 8.190 nan 0.000 0.445 154 V N -0.494 119.447 119.914 0.044 0.000 3.181 154 V HA 1.116 5.237 4.120 0.002 0.000 0.308 154 V C 0.211 176.323 176.094 0.031 0.000 1.214 154 V CA -0.208 62.120 62.300 0.046 0.000 1.053 154 V CB 0.963 32.771 31.823 -0.025 0.000 1.069 154 V HN 2.725 nan 8.190 nan 0.000 0.441 155 G N -0.188 108.647 108.800 0.059 0.000 2.662 155 G HA2 0.213 4.174 3.960 0.002 0.000 0.686 155 G HA3 0.213 4.174 3.960 0.002 0.000 0.686 155 G C -0.556 174.410 174.900 0.110 0.000 1.271 155 G CA 0.278 45.384 45.100 0.011 0.000 0.816 155 G HN 2.547 nan 8.290 nan 0.000 0.608 156 Y N -0.134 120.127 120.300 -0.065 0.000 3.001 156 Y HA -0.070 4.481 4.550 0.002 0.000 0.207 156 Y C 2.010 177.926 175.900 0.027 0.000 1.231 156 Y CA 3.362 61.457 58.100 -0.009 0.000 1.024 156 Y CB -0.983 37.475 38.460 -0.002 0.000 1.267 156 Y HN 2.780 nan 8.280 nan 0.000 0.501 157 G N -0.662 108.131 108.800 -0.012 0.000 2.279 157 G HA2 -0.280 3.681 3.960 0.002 0.000 0.223 157 G HA3 -0.280 3.681 3.960 0.002 0.000 0.223 157 G C 0.109 175.028 174.900 0.032 0.000 1.015 157 G CA -0.161 44.927 45.100 -0.020 0.000 0.621 157 G HN 0.532 nan 8.290 nan 0.000 0.506 158 L N 2.861 124.120 121.223 0.060 0.000 2.331 158 L HA 0.525 4.866 4.340 0.002 0.000 0.278 158 L C 0.332 177.265 176.870 0.105 0.000 1.106 158 L CA -0.388 54.488 54.840 0.061 0.000 0.824 158 L CB 0.852 42.938 42.059 0.045 0.000 1.142 158 L HN 0.502 nan 8.230 nan 0.000 0.443 159 D N 1.783 122.252 120.400 0.116 0.000 2.467 159 D HA 0.251 4.892 4.640 0.002 0.000 0.245 159 D C -1.375 175.105 176.300 0.300 0.000 1.038 159 D CA -0.495 53.626 54.000 0.201 0.000 1.038 159 D CB 2.168 43.041 40.800 0.121 0.000 1.278 159 D HN 0.333 nan 8.370 nan 0.000 0.564 160 Y N 0.290 120.772 120.300 0.302 0.000 2.322 160 Y HA 0.241 4.794 4.550 0.005 0.000 0.324 160 Y C -0.258 175.802 175.900 0.267 0.000 1.027 160 Y CA -0.826 57.462 58.100 0.313 0.000 1.179 160 Y CB 0.841 39.514 38.460 0.355 0.000 1.136 160 Y HN 0.596 nan 8.280 nan 0.000 0.449 161 K N 5.440 125.575 120.400 -0.443 0.000 3.077 161 K HA -0.266 4.055 4.320 0.002 0.000 0.264 161 K C 0.000 176.529 176.600 -0.119 0.000 1.008 161 K CA 1.078 57.160 56.287 -0.342 0.000 0.740 161 K CB -0.705 31.514 32.500 -0.468 0.000 1.273 161 K HN 0.888 nan 8.250 nan 0.000 0.477 162 E N -2.540 117.631 120.200 -0.048 0.000 3.916 162 E HA -0.238 4.114 4.350 0.002 0.000 0.331 162 E C -0.051 176.541 176.600 -0.013 0.000 0.729 162 E CA 1.686 58.074 56.400 -0.021 0.000 1.222 162 E CB -0.896 28.778 29.700 -0.042 0.000 1.633 162 E HN 0.752 nan 8.360 nan 0.000 0.437 163 Q N -1.538 118.263 119.800 0.002 0.000 2.194 163 Q HA 0.499 4.841 4.340 0.002 0.000 0.245 163 Q C 0.152 176.175 176.000 0.038 0.000 0.993 163 Q CA -0.552 55.184 55.803 -0.112 0.000 0.930 163 Q CB 0.738 29.273 28.738 -0.338 0.000 1.238 163 Q HN 0.116 nan 8.270 nan 0.000 0.486 164 Y N -1.962 118.365 120.300 0.046 0.000 4.894 164 Y HA -0.308 4.243 4.550 0.001 0.000 0.270 164 Y C 1.327 177.227 175.900 -0.001 0.000 0.930 164 Y CA 0.958 59.077 58.100 0.032 0.000 1.814 164 Y CB -1.327 37.180 38.460 0.077 0.000 1.235 164 Y HN 0.597 nan 8.280 nan 0.000 0.480 165 R N 1.238 121.801 120.500 0.106 0.000 2.193 165 R HA -0.093 4.248 4.340 0.002 0.000 0.229 165 R C 1.569 177.879 176.300 0.016 0.000 1.110 165 R CA 1.367 57.499 56.100 0.054 0.000 0.988 165 R CB -0.352 29.960 30.300 0.019 0.000 0.871 165 R HN 0.673 nan 8.270 nan 0.000 0.458 166 N N 1.095 119.798 118.700 0.005 0.000 2.461 166 N HA -0.049 4.692 4.740 0.002 0.000 0.188 166 N C 0.365 175.870 175.510 -0.009 0.000 1.134 166 N CA 0.204 53.250 53.050 -0.006 0.000 0.878 166 N CB -0.010 38.469 38.487 -0.014 0.000 0.972 166 N HN 0.140 nan 8.380 nan 0.000 0.456 167 L N 1.780 122.977 121.223 -0.043 0.000 2.485 167 L HA 0.113 4.454 4.340 0.002 0.000 0.275 167 L C -1.060 175.731 176.870 -0.131 0.000 1.207 167 L CA -1.116 53.603 54.840 -0.201 0.000 0.855 167 L CB 0.532 42.300 42.059 -0.486 0.000 1.114 167 L HN -0.034 nan 8.230 nan 0.000 0.485 168 P HA -0.004 nan 4.420 nan 0.000 0.253 168 P C -1.008 176.351 177.300 0.098 0.000 1.260 168 P CA 0.620 63.791 63.100 0.117 0.000 0.800 168 P CB -0.034 31.762 31.700 0.160 0.000 1.162 169 Y N -3.489 116.849 120.300 0.064 0.000 2.669 169 Y HA 0.655 5.206 4.550 0.003 0.000 0.335 169 Y C -0.919 174.974 175.900 -0.012 0.000 1.116 169 Y CA -1.992 56.079 58.100 -0.047 0.000 1.081 169 Y CB 0.505 38.935 38.460 -0.050 0.000 1.297 169 Y HN -0.432 nan 8.280 nan 0.000 0.484 170 V N 1.894 121.886 119.914 0.130 0.000 2.370 170 V HA 0.786 4.907 4.120 0.002 0.000 0.283 170 V C 0.266 176.470 176.094 0.183 0.000 1.023 170 V CA 0.039 62.379 62.300 0.067 0.000 0.857 170 V CB 0.614 32.410 31.823 -0.044 0.000 0.985 170 V HN 1.098 nan 8.190 nan 0.000 0.443 171 G N 3.138 112.050 108.800 0.186 0.000 2.600 171 G HA2 0.652 4.613 3.960 0.002 0.000 0.303 171 G HA3 0.652 4.613 3.960 0.002 0.000 0.303 171 G C -1.240 173.712 174.900 0.085 0.000 1.253 171 G CA -0.665 44.554 45.100 0.197 0.000 0.974 171 G HN 0.479 nan 8.290 nan 0.000 0.483 172 V N 1.120 121.071 119.914 0.062 0.000 2.383 172 V HA 0.299 4.421 4.120 0.002 0.000 0.275 172 V C 0.009 176.118 176.094 0.026 0.000 1.036 172 V CA -0.663 61.668 62.300 0.052 0.000 0.889 172 V CB 1.125 32.971 31.823 0.038 0.000 0.985 172 V HN 0.603 nan 8.190 nan 0.000 0.459 173 L N 6.183 127.412 121.223 0.009 0.000 2.380 173 L HA 0.332 4.674 4.340 0.002 0.000 0.273 173 L C 0.566 177.413 176.870 -0.040 0.000 1.138 173 L CA 0.191 54.978 54.840 -0.088 0.000 0.832 173 L CB 0.524 42.452 42.059 -0.218 0.000 1.124 173 L HN 0.551 nan 8.230 nan 0.000 0.454 174 K N 6.529 126.874 120.400 -0.092 0.000 2.448 174 K HA 0.062 4.383 4.320 0.002 0.000 0.278 174 K C -1.654 174.772 176.600 -0.290 0.000 1.009 174 K CA -1.079 55.134 56.287 -0.123 0.000 0.995 174 K CB 0.178 32.616 32.500 -0.103 0.000 0.917 174 K HN 0.459 nan 8.250 nan 0.000 0.481 175 P HA -0.266 nan 4.420 nan 0.000 0.216 175 P C 1.430 178.241 177.300 -0.814 0.000 1.154 175 P CA 1.336 63.972 63.100 -0.773 0.000 0.865 175 P CB 0.181 31.653 31.700 -0.380 0.000 0.789 176 S N -1.018 114.423 115.700 -0.431 0.000 2.383 176 S HA -0.140 4.331 4.470 0.002 0.000 0.229 176 S C 1.832 176.253 174.600 -0.298 0.000 1.030 176 S CA 1.437 59.456 58.200 -0.301 0.000 1.002 176 S CB -1.070 62.030 63.200 -0.167 0.000 0.829 176 S HN -0.109 nan 8.310 nan 0.000 0.467 177 V N 0.953 120.671 119.914 -0.327 0.000 2.515 177 V HA -0.103 4.018 4.120 0.002 0.000 0.250 177 V C 1.954 177.885 176.094 -0.272 0.000 1.058 177 V CA 1.881 64.052 62.300 -0.216 0.000 1.064 177 V CB -1.035 30.688 31.823 -0.168 0.000 0.675 177 V HN 0.879 nan 8.190 nan 0.000 0.461 178 Y N -0.226 119.777 120.300 -0.496 0.000 2.531 178 Y HA 0.643 5.193 4.550 0.000 0.000 0.249 178 Y C 0.518 176.308 175.900 -0.185 0.000 1.168 178 Y CA -0.133 57.665 58.100 -0.503 0.000 1.226 178 Y CB -0.133 37.688 38.460 -1.065 0.000 1.177 178 Y HN 0.261 nan 8.280 nan 0.000 0.527 179 S N 0.000 115.487 115.700 -0.354 0.000 2.498 179 S HA 0.000 4.471 4.470 0.002 0.000 0.327 179 S CA 0.000 58.084 58.200 -0.193 0.000 1.107 179 S CB 0.000 63.061 63.200 -0.231 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517