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 2r2d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGNKLFVLDL GEIRVDENFI IANSTFVTPQ KPTVSSRLID IPVSAYLIQC DATA SEQUENCE TDATVLYDTG CHPECMGTNG RWPAQSQLNA PYIGASECNL PERLRQLGLS DATA SEQUENCE PDDISTVVLS HLHNDHAGCV EYFGKSRLIA HEDEFATAVR YFATGDHSSP DATA SEQUENCE YIVKDIEAWL ATPRNWDLVG RDERERELAP GVNLLNFGTG HASGMLGLAV DATA SEQUENCE RLEKQPGFLL VSDACYTATN YGPPARRAGV LHDTIGYDRT VSHIRQYAES DATA SEQUENCE RSLTVLFGHD REQFASLIKS TDGFYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 G N 0.792 109.623 108.800 0.050 0.000 2.684 2 G HA2 0.356 4.318 3.960 0.003 0.000 0.255 2 G HA3 0.356 4.318 3.960 0.003 0.000 0.255 2 G C -0.507 174.434 174.900 0.068 0.000 1.219 2 G CA -0.510 44.624 45.100 0.057 0.000 0.901 2 G HN 0.638 nan 8.290 nan 0.000 0.548 3 N N -0.026 118.719 118.700 0.075 0.000 2.479 3 N HA 0.191 4.933 4.740 0.003 0.000 0.257 3 N C -0.222 175.362 175.510 0.122 0.000 1.232 3 N CA 0.453 53.558 53.050 0.092 0.000 0.920 3 N CB 0.992 39.534 38.487 0.091 0.000 1.105 3 N HN 0.365 nan 8.380 nan 0.000 0.444 4 K N 1.069 121.548 120.400 0.131 0.000 2.397 4 K HA 0.414 4.736 4.320 0.003 0.000 0.253 4 K C -0.940 175.762 176.600 0.169 0.000 0.932 4 K CA -0.708 55.657 56.287 0.129 0.000 0.795 4 K CB 2.158 34.641 32.500 -0.029 0.000 1.159 4 K HN 0.223 nan 8.250 nan 0.000 0.424 5 L N 4.456 125.767 121.223 0.148 0.000 2.307 5 L HA 0.551 4.893 4.340 0.003 0.000 0.284 5 L C -1.607 175.307 176.870 0.073 0.000 1.023 5 L CA -0.395 54.557 54.840 0.187 0.000 0.810 5 L CB 0.516 42.661 42.059 0.144 0.000 1.231 5 L HN 0.561 nan 8.230 nan 0.000 0.423 6 F N 3.938 124.005 119.950 0.195 0.000 2.482 6 F HA 0.435 4.963 4.527 0.003 0.000 0.331 6 F C 0.253 176.129 175.800 0.126 0.000 1.115 6 F CA -0.768 57.337 58.000 0.175 0.000 0.955 6 F CB 2.005 41.061 39.000 0.093 0.000 1.136 6 F HN 0.066 nan 8.300 nan 0.000 0.452 7 V N 5.257 125.320 119.914 0.248 0.000 2.348 7 V HA 0.275 4.397 4.120 0.003 0.000 0.270 7 V C -0.431 175.683 176.094 0.035 0.000 1.037 7 V CA -0.575 61.767 62.300 0.069 0.000 0.872 7 V CB 0.888 32.761 31.823 0.083 0.000 1.002 7 V HN 0.366 nan 8.190 nan 0.000 0.464 8 L N 4.601 125.782 121.223 -0.071 0.000 2.264 8 L HA 0.431 4.773 4.340 0.003 0.000 0.289 8 L C 0.213 177.147 176.870 0.106 0.000 1.044 8 L CA -0.130 54.714 54.840 0.007 0.000 0.807 8 L CB 0.984 43.019 42.059 -0.040 0.000 1.192 8 L HN 0.585 nan 8.230 nan 0.000 0.425 9 D N 4.484 124.995 120.400 0.185 0.000 2.365 9 D HA 0.169 4.811 4.640 0.003 0.000 0.237 9 D C 0.179 176.572 176.300 0.155 0.000 1.190 9 D CA -0.024 54.166 54.000 0.318 0.000 0.867 9 D CB 0.633 41.594 40.800 0.270 0.000 1.050 9 D HN 0.449 nan 8.370 nan 0.000 0.491 10 L N 3.634 124.917 121.223 0.099 0.000 3.062 10 L HA 0.427 4.768 4.340 0.003 0.000 0.255 10 L C 1.262 178.240 176.870 0.180 0.000 1.274 10 L CA -0.355 54.541 54.840 0.092 0.000 1.047 10 L CB -0.193 41.887 42.059 0.035 0.000 1.402 10 L HN 0.638 nan 8.230 nan 0.000 0.550 11 G N 0.704 109.580 108.800 0.126 0.000 2.512 11 G HA2 -0.141 3.820 3.960 0.003 0.000 0.210 11 G HA3 -0.141 3.820 3.960 0.003 0.000 0.210 11 G C -0.703 174.172 174.900 -0.042 0.000 1.295 11 G CA -0.665 44.461 45.100 0.044 0.000 0.934 11 G HN 0.271 nan 8.290 nan 0.000 0.554 12 E N -1.190 118.886 120.200 -0.208 0.000 2.413 12 E HA 0.663 5.014 4.350 0.003 0.000 0.277 12 E C -0.871 175.634 176.600 -0.159 0.000 0.958 12 E CA -0.828 55.488 56.400 -0.140 0.000 0.779 12 E CB 2.455 32.079 29.700 -0.126 0.000 1.278 12 E HN 0.539 nan 8.360 nan 0.000 0.456 13 I N 1.207 121.738 120.570 -0.065 0.000 2.569 13 I HA 0.427 4.599 4.170 0.003 0.000 0.296 13 I C -0.422 175.670 176.117 -0.042 0.000 1.028 13 I CA -0.771 60.519 61.300 -0.016 0.000 1.082 13 I CB 2.055 40.072 38.000 0.030 0.000 1.264 13 I HN 0.215 nan 8.210 nan 0.000 0.429 14 R N 5.029 125.519 120.500 -0.017 0.000 2.294 14 R HA 0.780 5.121 4.340 0.003 0.000 0.319 14 R C -1.652 174.654 176.300 0.009 0.000 0.984 14 R CA -0.371 55.723 56.100 -0.010 0.000 0.861 14 R CB 1.622 31.918 30.300 -0.007 0.000 1.104 14 R HN 0.513 nan 8.270 nan 0.000 0.451 15 V N 3.136 123.060 119.914 0.017 0.000 3.120 15 V HA 0.191 4.313 4.120 0.003 0.000 0.303 15 V C -1.443 174.719 176.094 0.113 0.000 1.238 15 V CA -0.974 61.362 62.300 0.060 0.000 1.008 15 V CB 2.211 34.039 31.823 0.008 0.000 1.064 15 V HN 0.901 nan 8.190 nan 0.000 0.434 16 D N 2.940 123.470 120.400 0.217 0.000 2.472 16 D HA -0.002 4.639 4.640 0.003 0.000 0.248 16 D C 1.106 177.490 176.300 0.140 0.000 1.174 16 D CA 1.048 55.147 54.000 0.165 0.000 0.883 16 D CB 1.473 42.367 40.800 0.156 0.000 1.149 16 D HN 0.807 nan 8.370 nan 0.000 0.488 17 E N 3.323 123.556 120.200 0.056 0.000 2.171 17 E HA -0.269 4.083 4.350 0.003 0.000 0.197 17 E C 1.168 177.784 176.600 0.027 0.000 0.997 17 E CA 1.169 57.594 56.400 0.041 0.000 0.810 17 E CB 0.049 29.762 29.700 0.022 0.000 0.738 17 E HN 0.579 nan 8.360 nan 0.000 0.467 18 N N -1.064 117.604 118.700 -0.054 0.000 2.348 18 N HA -0.147 4.594 4.740 0.003 0.000 0.185 18 N C 1.125 176.534 175.510 -0.168 0.000 1.019 18 N CA 0.734 53.703 53.050 -0.136 0.000 0.880 18 N CB -0.077 38.267 38.487 -0.239 0.000 0.965 18 N HN 0.158 nan 8.380 nan 0.000 0.437 19 F N 0.322 120.299 119.950 0.045 0.000 2.367 19 F HA 0.015 4.543 4.527 0.002 0.000 0.298 19 F C 1.845 177.733 175.800 0.147 0.000 1.094 19 F CA 0.439 58.484 58.000 0.074 0.000 1.409 19 F CB 0.064 39.086 39.000 0.037 0.000 1.064 19 F HN 0.060 nan 8.300 nan 0.000 0.528 20 I N -0.435 120.282 120.570 0.246 0.000 2.429 20 I HA 0.034 4.206 4.170 0.003 0.000 0.247 20 I C 0.515 176.802 176.117 0.283 0.000 1.099 20 I CA 0.938 62.371 61.300 0.223 0.000 1.422 20 I CB -0.568 37.437 38.000 0.009 0.000 1.112 20 I HN -0.148 nan 8.210 nan 0.000 0.430 21 I N 1.071 121.735 120.570 0.157 0.000 2.448 21 I HA 0.378 4.550 4.170 0.003 0.000 0.281 21 I C 0.203 176.366 176.117 0.078 0.000 1.027 21 I CA -0.505 60.868 61.300 0.122 0.000 1.111 21 I CB 1.588 39.645 38.000 0.094 0.000 1.236 21 I HN -0.058 nan 8.210 nan 0.000 0.452 22 A N 4.557 127.414 122.820 0.062 0.000 2.540 22 A HA 0.197 4.519 4.320 0.003 0.000 0.239 22 A C 0.822 178.429 177.584 0.038 0.000 1.061 22 A CA 0.281 52.332 52.037 0.023 0.000 0.758 22 A CB -0.491 18.508 19.000 -0.001 0.000 0.991 22 A HN 0.986 nan 8.150 nan 0.000 0.502 23 N N 1.402 120.125 118.700 0.037 0.000 2.725 23 N HA -0.194 4.548 4.740 0.003 0.000 0.249 23 N C 0.922 176.571 175.510 0.231 0.000 1.103 23 N CA 0.735 53.868 53.050 0.138 0.000 0.707 23 N CB -1.302 37.208 38.487 0.040 0.000 1.043 23 N HN 0.557 nan 8.380 nan 0.000 0.553 24 S N -1.066 114.706 115.700 0.121 0.000 2.399 24 S HA -0.048 4.424 4.470 0.003 0.000 0.231 24 S C 0.881 175.499 174.600 0.029 0.000 1.022 24 S CA 1.057 59.304 58.200 0.079 0.000 0.983 24 S CB 0.278 63.502 63.200 0.039 0.000 0.803 24 S HN 0.475 nan 8.310 nan 0.000 0.480 25 T N 2.013 116.586 114.554 0.033 0.000 2.886 25 T HA 0.653 5.005 4.350 0.003 0.000 0.292 25 T C -0.971 173.760 174.700 0.052 0.000 1.012 25 T CA -0.610 61.443 62.100 -0.078 0.000 0.982 25 T CB 1.396 70.223 68.868 -0.069 0.000 1.018 25 T HN 0.249 nan 8.240 nan 0.000 0.451 26 F N 0.283 120.215 119.950 -0.029 0.000 2.668 26 F HA 0.774 5.303 4.527 0.002 0.000 0.309 26 F C -0.361 175.426 175.800 -0.021 0.000 1.117 26 F CA -1.720 56.262 58.000 -0.030 0.000 0.951 26 F CB 0.448 39.430 39.000 -0.029 0.000 1.323 26 F HN 0.455 nan 8.300 nan 0.000 0.451 27 V N 0.020 120.035 119.914 0.169 0.000 2.881 27 V HA 0.880 5.002 4.120 0.003 0.000 0.303 27 V C -0.155 176.037 176.094 0.164 0.000 1.070 27 V CA 0.392 62.742 62.300 0.083 0.000 1.074 27 V CB 0.939 32.797 31.823 0.057 0.000 1.012 27 V HN 1.279 nan 8.190 nan 0.000 0.482 28 T N -0.265 114.338 114.554 0.081 0.000 2.864 28 T HA 0.595 4.947 4.350 0.003 0.000 0.299 28 T C -2.353 172.376 174.700 0.049 0.000 1.166 28 T CA -1.601 60.558 62.100 0.099 0.000 1.007 28 T CB 1.630 70.549 68.868 0.084 0.000 1.219 28 T HN 0.373 nan 8.240 nan 0.000 0.506 29 P HA -0.109 nan 4.420 nan 0.000 0.217 29 P C 1.587 178.896 177.300 0.016 0.000 1.148 29 P CA 0.913 64.029 63.100 0.027 0.000 0.828 29 P CB 0.160 31.875 31.700 0.026 0.000 0.783 30 Q N -0.446 119.362 119.800 0.013 0.000 2.245 30 Q HA -0.042 4.300 4.340 0.003 0.000 0.201 30 Q C 0.226 176.221 176.000 -0.009 0.000 0.955 30 Q CA 1.134 56.938 55.803 0.001 0.000 0.870 30 Q CB 0.201 28.939 28.738 -0.001 0.000 0.945 30 Q HN 0.295 nan 8.270 nan 0.000 0.461 31 K N 0.841 121.233 120.400 -0.013 0.000 2.753 31 K HA 0.244 4.565 4.320 0.003 0.000 0.185 31 K C -2.221 174.371 176.600 -0.013 0.000 1.071 31 K CA -1.262 55.011 56.287 -0.024 0.000 0.999 31 K CB 1.602 34.070 32.500 -0.054 0.000 1.244 31 K HN -0.056 nan 8.250 nan 0.000 0.594 32 P HA -0.100 nan 4.420 nan 0.000 0.233 32 P C 0.583 177.887 177.300 0.006 0.000 1.167 32 P CA 1.058 64.163 63.100 0.008 0.000 0.770 32 P CB 0.216 31.922 31.700 0.009 0.000 0.837 33 T N -4.874 109.678 114.554 -0.003 0.000 3.262 33 T HA 0.172 4.524 4.350 0.003 0.000 0.300 33 T C 0.253 174.947 174.700 -0.011 0.000 0.959 33 T CA -0.373 61.725 62.100 -0.003 0.000 0.936 33 T CB -0.742 68.125 68.868 -0.002 0.000 1.169 33 T HN -0.133 nan 8.240 nan 0.000 0.532 34 V N 2.792 122.693 119.914 -0.023 0.000 2.720 34 V HA 0.322 4.444 4.120 0.003 0.000 0.307 34 V C 0.082 176.159 176.094 -0.028 0.000 1.071 34 V CA 0.470 62.749 62.300 -0.035 0.000 1.199 34 V CB 0.703 32.488 31.823 -0.063 0.000 0.900 34 V HN 0.669 nan 8.190 nan 0.000 0.494 35 S N 4.904 120.590 115.700 -0.025 0.000 2.578 35 S HA 0.417 4.889 4.470 0.003 0.000 0.283 35 S C -0.019 174.566 174.600 -0.025 0.000 1.195 35 S CA -0.283 57.906 58.200 -0.018 0.000 1.050 35 S CB 1.634 64.829 63.200 -0.009 0.000 1.012 35 S HN 1.040 nan 8.310 nan 0.000 0.511 36 S N 0.896 116.583 115.700 -0.022 0.000 2.617 36 S HA 0.355 4.827 4.470 0.003 0.000 0.259 36 S C 0.071 174.664 174.600 -0.013 0.000 1.301 36 S CA -0.619 57.566 58.200 -0.025 0.000 0.984 36 S CB 0.233 63.414 63.200 -0.033 0.000 0.954 36 S HN 0.713 nan 8.310 nan 0.000 0.572 37 R N 1.137 121.632 120.500 -0.008 0.000 2.711 37 R HA 0.613 4.954 4.340 0.003 0.000 0.284 37 R C -1.096 175.213 176.300 0.016 0.000 0.968 37 R CA -0.912 55.189 56.100 0.003 0.000 0.924 37 R CB 0.528 30.827 30.300 -0.001 0.000 1.162 37 R HN 0.479 nan 8.270 nan 0.000 0.465 38 L N 3.673 124.908 121.223 0.021 0.000 2.380 38 L HA 0.377 4.719 4.340 0.003 0.000 0.273 38 L C 0.291 177.173 176.870 0.019 0.000 1.138 38 L CA -0.408 54.449 54.840 0.028 0.000 0.832 38 L CB 0.526 42.600 42.059 0.025 0.000 1.124 38 L HN 0.643 nan 8.230 nan 0.000 0.454 39 I N -1.722 118.860 120.570 0.019 0.000 2.828 39 I HA 0.547 4.719 4.170 0.003 0.000 0.302 39 I C -1.319 174.797 176.117 -0.001 0.000 1.101 39 I CA -0.969 60.337 61.300 0.011 0.000 1.031 39 I CB 2.373 40.381 38.000 0.013 0.000 1.231 39 I HN 0.279 nan 8.210 nan 0.000 0.427 40 D N 5.647 126.046 120.400 -0.002 0.000 2.329 40 D HA 0.543 5.184 4.640 0.003 0.000 0.232 40 D C -0.331 175.963 176.300 -0.011 0.000 1.088 40 D CA 0.060 54.051 54.000 -0.015 0.000 0.835 40 D CB 1.904 42.696 40.800 -0.014 0.000 1.078 40 D HN 0.654 nan 8.370 nan 0.000 0.495 41 I N -0.784 119.763 120.570 -0.038 0.000 2.530 41 I HA 0.640 4.812 4.170 0.003 0.000 0.297 41 I C -2.752 173.348 176.117 -0.029 0.000 1.011 41 I CA -2.606 58.676 61.300 -0.030 0.000 1.107 41 I CB 2.648 40.593 38.000 -0.093 0.000 1.285 41 I HN -0.033 nan 8.210 nan 0.000 0.436 42 P HA 0.213 nan 4.420 nan 0.000 0.278 42 P C -0.758 176.498 177.300 -0.074 0.000 1.238 42 P CA -0.259 62.733 63.100 -0.180 0.000 0.794 42 P CB 1.924 33.307 31.700 -0.528 0.000 0.955 43 V N 2.733 122.580 119.914 -0.112 0.000 2.459 43 V HA 0.523 4.645 4.120 0.003 0.000 0.295 43 V C 0.552 176.540 176.094 -0.176 0.000 1.029 43 V CA -0.099 62.197 62.300 -0.007 0.000 0.874 43 V CB 1.290 33.174 31.823 0.102 0.000 0.985 43 V HN 0.855 nan 8.190 nan 0.000 0.438 44 S N 3.252 118.854 115.700 -0.163 0.000 2.685 44 S HA 1.008 5.480 4.470 0.003 0.000 0.282 44 S C -0.619 173.906 174.600 -0.125 0.000 1.159 44 S CA -0.265 57.830 58.200 -0.174 0.000 0.833 44 S CB 2.394 65.453 63.200 -0.237 0.000 1.151 44 S HN 1.440 nan 8.310 nan 0.000 0.485 45 A N 0.094 122.738 122.820 -0.294 0.000 2.564 45 A HA 0.863 5.184 4.320 0.003 0.000 0.288 45 A C -2.259 174.963 177.584 -0.604 0.000 1.164 45 A CA -0.836 51.082 52.037 -0.199 0.000 0.712 45 A CB 0.968 19.947 19.000 -0.035 0.000 1.303 45 A HN 0.872 nan 8.150 nan 0.000 0.418 46 Y N -0.795 119.623 120.300 0.197 0.000 2.421 46 Y HA 0.603 5.155 4.550 0.002 0.000 0.339 46 Y C -0.618 175.378 175.900 0.160 0.000 0.996 46 Y CA -0.546 57.658 58.100 0.173 0.000 1.046 46 Y CB 2.148 40.685 38.460 0.129 0.000 1.226 46 Y HN 0.642 nan 8.280 nan 0.000 0.445 47 L N 5.018 126.398 121.223 0.262 0.000 2.322 47 L HA 0.688 5.029 4.340 0.003 0.000 0.281 47 L C -1.465 175.569 176.870 0.273 0.000 1.014 47 L CA -0.603 54.352 54.840 0.191 0.000 0.815 47 L CB 0.824 42.916 42.059 0.054 0.000 1.247 47 L HN 0.435 nan 8.230 nan 0.000 0.421 48 I N 4.640 125.323 120.570 0.188 0.000 2.362 48 I HA 0.396 4.567 4.170 0.003 0.000 0.289 48 I C -0.400 175.797 176.117 0.133 0.000 0.994 48 I CA -0.551 60.858 61.300 0.182 0.000 1.158 48 I CB 1.274 39.346 38.000 0.120 0.000 1.315 48 I HN 0.566 nan 8.210 nan 0.000 0.451 49 Q N 5.251 125.154 119.800 0.172 0.000 2.340 49 Q HA 0.450 4.792 4.340 0.003 0.000 0.259 49 Q C -0.740 175.306 176.000 0.077 0.000 0.964 49 Q CA -0.214 55.646 55.803 0.095 0.000 0.900 49 Q CB 2.414 31.220 28.738 0.112 0.000 1.228 49 Q HN 0.682 nan 8.270 nan 0.000 0.449 50 C N 0.723 120.050 119.300 0.046 0.000 2.630 50 C HA 0.562 5.024 4.460 0.003 0.000 0.346 50 C C 0.676 175.680 174.990 0.023 0.000 1.245 50 C CA -0.935 58.105 59.018 0.038 0.000 1.804 50 C CB 1.320 29.081 27.740 0.034 0.000 2.279 50 C HN 0.832 nan 8.230 nan 0.000 0.498 51 T N -0.109 114.458 114.554 0.021 0.000 2.867 51 T HA 0.218 4.570 4.350 0.003 0.000 0.297 51 T C 0.142 174.847 174.700 0.009 0.000 0.989 51 T CA 0.493 62.601 62.100 0.013 0.000 1.159 51 T CB 0.017 68.893 68.868 0.014 0.000 0.928 51 T HN 0.803 nan 8.240 nan 0.000 0.538 52 D N -0.038 120.364 120.400 0.004 0.000 2.946 52 D HA -0.156 4.486 4.640 0.003 0.000 0.202 52 D C 0.110 176.410 176.300 -0.000 0.000 1.068 52 D CA 1.796 55.797 54.000 0.001 0.000 1.011 52 D CB -1.437 39.364 40.800 0.002 0.000 1.105 52 D HN 1.210 nan 8.370 nan 0.000 0.425 53 A N -0.762 122.059 122.820 0.002 0.000 2.589 53 A HA 0.684 5.005 4.320 0.003 0.000 0.296 53 A C -0.368 177.218 177.584 0.003 0.000 1.062 53 A CA 0.137 52.175 52.037 0.002 0.000 0.686 53 A CB 2.210 21.213 19.000 0.005 0.000 1.282 53 A HN 0.203 nan 8.150 nan 0.000 0.404 54 T N 0.194 114.747 114.554 -0.001 0.000 2.841 54 T HA 0.632 4.984 4.350 0.003 0.000 0.285 54 T C -1.101 173.603 174.700 0.006 0.000 0.991 54 T CA -0.423 61.677 62.100 0.000 0.000 0.966 54 T CB 0.790 69.642 68.868 -0.027 0.000 0.962 54 T HN 1.028 nan 8.240 nan 0.000 0.438 55 V N 5.350 125.278 119.914 0.024 0.000 2.581 55 V HA 0.705 4.827 4.120 0.003 0.000 0.303 55 V C -0.470 175.652 176.094 0.047 0.000 1.041 55 V CA -0.957 61.357 62.300 0.024 0.000 0.907 55 V CB 1.555 33.400 31.823 0.036 0.000 0.994 55 V HN 0.914 nan 8.190 nan 0.000 0.442 56 L N 4.563 125.795 121.223 0.015 0.000 2.341 56 L HA 0.579 4.921 4.340 0.003 0.000 0.278 56 L C -1.258 175.668 176.870 0.093 0.000 1.005 56 L CA -0.440 54.423 54.840 0.038 0.000 0.818 56 L CB 1.477 43.497 42.059 -0.066 0.000 1.259 56 L HN 0.656 nan 8.230 nan 0.000 0.418 57 Y N 5.081 125.415 120.300 0.056 0.000 2.334 57 Y HA 0.583 5.136 4.550 0.004 0.000 0.336 57 Y C -0.467 175.517 175.900 0.139 0.000 0.960 57 Y CA -0.143 58.011 58.100 0.090 0.000 1.164 57 Y CB 0.361 38.902 38.460 0.136 0.000 1.155 57 Y HN 0.873 nan 8.280 nan 0.000 0.478 58 D N 1.718 121.947 120.400 -0.284 0.000 10.890 58 D HA -0.196 4.445 4.640 0.003 0.000 0.359 58 D C 0.370 176.642 176.300 -0.047 0.000 3.118 58 D CA 1.593 55.506 54.000 -0.146 0.000 2.613 58 D CB -0.390 40.396 40.800 -0.022 0.000 1.178 58 D HN 0.729 nan 8.370 nan 0.000 0.941 59 T N -1.732 112.814 114.554 -0.014 0.000 3.186 59 T HA 0.537 4.888 4.350 0.003 0.000 0.292 59 T C 0.970 175.682 174.700 0.020 0.000 0.915 59 T CA 1.115 63.224 62.100 0.015 0.000 0.902 59 T CB 0.324 69.220 68.868 0.047 0.000 1.192 59 T HN 1.727 nan 8.240 nan 0.000 0.563 60 G N 1.134 109.931 108.800 -0.004 0.000 2.645 60 G HA2 -0.212 3.750 3.960 0.003 0.000 0.239 60 G HA3 -0.212 3.750 3.960 0.003 0.000 0.239 60 G C -0.001 174.918 174.900 0.032 0.000 1.331 60 G CA -0.529 44.559 45.100 -0.019 0.000 0.890 60 G HN 0.836 nan 8.290 nan 0.000 0.572 61 C N 0.499 119.787 119.300 -0.020 0.000 2.520 61 C HA 0.543 5.005 4.460 0.003 0.000 0.376 61 C C 1.112 176.077 174.990 -0.042 0.000 1.268 61 C CA -0.497 58.516 59.018 -0.008 0.000 2.414 61 C CB 0.556 28.074 27.740 -0.369 0.000 2.521 61 C HN 0.743 nan 8.230 nan 0.000 0.618 62 H N 2.273 121.342 119.070 -0.002 0.000 2.897 62 H HA 0.039 4.598 4.556 0.005 0.000 0.347 62 H C -1.599 173.621 175.328 -0.179 0.000 1.068 62 H CA -0.403 55.653 56.048 0.014 0.000 1.426 62 H CB 0.956 30.768 29.762 0.084 0.000 1.410 62 H HN 0.403 nan 8.280 nan 0.000 0.597 63 P HA -0.089 nan 4.420 nan 0.000 0.222 63 P C -0.048 177.173 177.300 -0.131 0.000 1.147 63 P CA 1.366 64.291 63.100 -0.290 0.000 0.790 63 P CB 0.212 31.753 31.700 -0.265 0.000 0.780 64 E N -1.110 119.181 120.200 0.151 0.000 2.499 64 E HA 0.046 4.398 4.350 0.003 0.000 0.207 64 E C 1.150 177.729 176.600 -0.035 0.000 1.034 64 E CA -0.196 56.273 56.400 0.115 0.000 1.098 64 E CB -0.745 29.067 29.700 0.186 0.000 1.148 64 E HN 0.382 nan 8.360 nan 0.000 0.447 65 C N -0.365 118.773 119.300 -0.270 0.000 2.422 65 C HA 0.057 4.519 4.460 0.003 0.000 0.279 65 C C 1.073 175.725 174.990 -0.563 0.000 1.305 65 C CA -0.112 58.496 59.018 -0.682 0.000 1.757 65 C CB -0.416 26.379 27.740 -1.574 0.000 1.962 65 C HN 0.269 nan 8.230 nan 0.000 0.499 66 M N 1.639 121.016 119.600 -0.371 0.000 2.444 66 M HA 0.604 5.086 4.480 0.003 0.000 0.319 66 M C 0.552 176.809 176.300 -0.072 0.000 1.183 66 M CA 1.187 56.383 55.300 -0.173 0.000 1.032 66 M CB 0.416 32.951 32.600 -0.108 0.000 1.569 66 M HN 0.764 nan 8.290 nan 0.000 0.468 67 G N 0.789 109.573 108.800 -0.026 0.000 2.440 67 G HA2 -0.106 3.856 3.960 0.003 0.000 0.684 67 G HA3 -0.106 3.856 3.960 0.003 0.000 0.684 67 G C 0.175 175.075 174.900 -0.000 0.000 1.309 67 G CA -0.327 44.767 45.100 -0.010 0.000 0.931 67 G HN 0.621 nan 8.290 nan 0.000 0.612 68 T N 0.531 115.086 114.554 0.001 0.000 2.759 68 T HA -0.115 4.236 4.350 0.003 0.000 0.269 68 T C 1.557 176.257 174.700 -0.000 0.000 1.042 68 T CA 1.871 63.972 62.100 0.002 0.000 1.140 68 T CB -0.205 68.664 68.868 0.001 0.000 0.864 68 T HN 0.556 nan 8.240 nan 0.000 0.455 69 N N 1.340 120.038 118.700 -0.002 0.000 2.380 69 N HA 0.259 5.001 4.740 0.003 0.000 0.255 69 N C 0.455 175.961 175.510 -0.008 0.000 1.158 69 N CA -0.138 52.909 53.050 -0.004 0.000 0.878 69 N CB 0.452 38.937 38.487 -0.003 0.000 1.138 69 N HN 0.353 nan 8.380 nan 0.000 0.509 70 G N 0.155 108.951 108.800 -0.007 0.000 2.572 70 G HA2 0.100 4.061 3.960 0.003 0.000 0.261 70 G HA3 0.100 4.061 3.960 0.003 0.000 0.261 70 G C 1.051 175.950 174.900 -0.002 0.000 1.197 70 G CA -0.391 44.696 45.100 -0.022 0.000 0.870 70 G HN 0.017 nan 8.290 nan 0.000 0.548 71 R N -0.519 119.966 120.500 -0.026 0.000 2.096 71 R HA -0.048 4.293 4.340 0.003 0.000 0.235 71 R C 0.289 176.741 176.300 0.253 0.000 1.127 71 R CA 0.559 56.687 56.100 0.045 0.000 0.968 71 R CB -0.247 30.043 30.300 -0.017 0.000 0.861 71 R HN 0.525 nan 8.270 nan 0.000 0.440 72 W N 2.039 123.324 121.300 -0.026 0.000 2.238 72 W HA 0.282 4.942 4.660 0.000 0.000 0.321 72 W C -1.872 174.628 176.519 -0.033 0.000 1.293 72 W CA -3.136 54.197 57.345 -0.020 0.000 1.204 72 W CB -0.642 28.810 29.460 -0.013 0.000 1.167 72 W HN -0.061 nan 8.180 nan 0.000 0.553 73 P HA -0.003 nan 4.420 nan 0.000 0.267 73 P C 0.625 177.956 177.300 0.051 0.000 1.200 73 P CA 0.570 63.680 63.100 0.016 0.000 0.772 73 P CB 0.593 32.269 31.700 -0.041 0.000 0.855 74 A N 2.524 125.349 122.820 0.008 0.000 1.917 74 A HA -0.295 4.027 4.320 0.003 0.000 0.219 74 A C 2.160 179.763 177.584 0.032 0.000 1.182 74 A CA 2.153 54.205 52.037 0.024 0.000 0.633 74 A CB -1.306 17.694 19.000 -0.001 0.000 0.819 74 A HN 0.558 nan 8.150 nan 0.000 0.448 75 Q N -0.017 119.788 119.800 0.009 0.000 2.172 75 Q HA -0.052 4.290 4.340 0.003 0.000 0.200 75 Q C 2.162 178.166 176.000 0.007 0.000 0.964 75 Q CA 1.924 57.732 55.803 0.007 0.000 0.855 75 Q CB -0.399 28.337 28.738 -0.004 0.000 0.918 75 Q HN 0.588 nan 8.270 nan 0.000 0.444 76 S N 0.301 116.002 115.700 0.001 0.000 2.368 76 S HA -0.166 4.306 4.470 0.003 0.000 0.224 76 S C 1.756 176.413 174.600 0.095 0.000 1.029 76 S CA 1.242 59.424 58.200 -0.030 0.000 0.988 76 S CB -0.221 62.905 63.200 -0.123 0.000 0.838 76 S HN 0.496 nan 8.310 nan 0.000 0.462 77 Q N 0.184 120.095 119.800 0.186 0.000 2.124 77 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 77 Q C 1.877 177.953 176.000 0.127 0.000 0.977 77 Q CA 0.939 56.876 55.803 0.223 0.000 0.850 77 Q CB -0.300 28.540 28.738 0.170 0.000 0.901 77 Q HN 0.337 nan 8.270 nan 0.000 0.429 78 L N 0.978 122.248 121.223 0.078 0.000 2.072 78 L HA -0.133 4.208 4.340 0.003 0.000 0.205 78 L C 1.832 178.730 176.870 0.047 0.000 1.079 78 L CA 1.515 56.387 54.840 0.053 0.000 0.752 78 L CB -0.772 41.310 42.059 0.038 0.000 0.906 78 L HN 0.183 nan 8.230 nan 0.000 0.436 79 N N -0.255 118.462 118.700 0.029 0.000 2.142 79 N HA 0.014 4.755 4.740 0.003 0.000 0.186 79 N C 0.633 176.142 175.510 -0.002 0.000 1.023 79 N CA 1.280 54.334 53.050 0.006 0.000 0.852 79 N CB -0.004 38.448 38.487 -0.058 0.000 0.998 79 N HN 0.268 nan 8.380 nan 0.000 0.424 80 A N 0.627 123.449 122.820 0.003 0.000 3.158 80 A HA 0.324 4.645 4.320 0.003 0.000 0.302 80 A C -2.717 174.962 177.584 0.157 0.000 1.162 80 A CA -0.974 51.071 52.037 0.013 0.000 0.824 80 A CB 0.769 19.698 19.000 -0.119 0.000 1.322 80 A HN -0.088 nan 8.150 nan 0.000 0.510 81 P HA 0.122 nan 4.420 nan 0.000 0.275 81 P C -0.669 176.767 177.300 0.226 0.000 1.228 81 P CA 0.038 63.270 63.100 0.219 0.000 0.786 81 P CB 0.584 32.344 31.700 0.101 0.000 0.927 82 Y N 4.088 124.434 120.300 0.077 0.000 2.377 82 Y HA 0.243 4.794 4.550 0.002 0.000 0.330 82 Y C 1.137 176.998 175.900 -0.064 0.000 1.108 82 Y CA -0.046 58.022 58.100 -0.054 0.000 1.308 82 Y CB 0.132 38.391 38.460 -0.335 0.000 1.216 82 Y HN 0.306 nan 8.280 nan 0.000 0.518 83 I N 3.269 123.457 120.570 -0.636 0.000 3.817 83 I HA 0.545 4.717 4.170 0.003 0.000 0.325 83 I C 0.611 176.356 176.117 -0.620 0.000 1.550 83 I CA -0.519 60.507 61.300 -0.457 0.000 1.100 83 I CB 0.016 37.887 38.000 -0.215 0.000 1.216 83 I HN 0.714 nan 8.210 nan 0.000 0.481 84 G N 1.655 109.660 108.800 -1.324 0.000 2.544 84 G HA2 0.540 4.501 3.960 0.003 0.000 0.242 84 G HA3 0.540 4.501 3.960 0.003 0.000 0.242 84 G C 0.288 175.048 174.900 -0.233 0.000 1.247 84 G CA 0.147 44.819 45.100 -0.712 0.000 0.840 84 G HN 0.546 nan 8.290 nan 0.000 0.578 85 A N 0.701 123.470 122.820 -0.085 0.000 2.429 85 A HA 0.418 4.739 4.320 0.003 0.000 0.242 85 A C 1.971 179.578 177.584 0.038 0.000 1.088 85 A CA 0.577 52.605 52.037 -0.016 0.000 0.784 85 A CB 0.156 19.153 19.000 -0.006 0.000 1.038 85 A HN 1.562 nan 8.150 nan 0.000 0.501 86 S N 0.285 116.001 115.700 0.026 0.000 2.400 86 S HA -0.196 4.275 4.470 0.003 0.000 0.232 86 S C 1.348 175.961 174.600 0.023 0.000 1.025 86 S CA 1.485 59.703 58.200 0.029 0.000 0.993 86 S CB -0.387 62.820 63.200 0.011 0.000 0.808 86 S HN 0.869 nan 8.310 nan 0.000 0.478 87 E N 0.533 120.744 120.200 0.019 0.000 2.482 87 E HA -0.015 4.337 4.350 0.003 0.000 0.196 87 E C 0.127 176.739 176.600 0.021 0.000 1.047 87 E CA 0.267 56.673 56.400 0.010 0.000 0.869 87 E CB -0.822 28.884 29.700 0.009 0.000 0.836 87 E HN 0.550 nan 8.360 nan 0.000 0.520 88 C N 3.969 123.303 119.300 0.057 0.000 3.057 88 C HA 0.297 4.758 4.460 0.003 0.000 0.563 88 C C 0.175 175.214 174.990 0.083 0.000 1.129 88 C CA -0.787 58.283 59.018 0.088 0.000 1.284 88 C CB -2.390 25.426 27.740 0.126 0.000 1.532 88 C HN 0.365 nan 8.230 nan 0.000 0.631 89 N N 0.007 118.704 118.700 -0.006 0.000 2.329 89 N HA 0.195 4.936 4.740 0.003 0.000 0.282 89 N C 0.394 175.832 175.510 -0.119 0.000 1.198 89 N CA -0.846 52.153 53.050 -0.086 0.000 0.790 89 N CB 1.236 39.638 38.487 -0.142 0.000 1.579 89 N HN 0.123 nan 8.380 nan 0.000 0.475 90 L N 0.700 121.829 121.223 -0.157 0.000 1.989 90 L HA -0.048 4.294 4.340 0.003 0.000 0.211 90 L C -0.772 175.975 176.870 -0.205 0.000 1.071 90 L CA 2.234 56.986 54.840 -0.145 0.000 0.749 90 L CB -1.493 40.499 42.059 -0.111 0.000 0.890 90 L HN 0.482 nan 8.230 nan 0.000 0.431 91 P HA -0.194 nan 4.420 nan 0.000 0.216 91 P C 1.258 178.441 177.300 -0.196 0.000 1.150 91 P CA 1.363 64.255 63.100 -0.348 0.000 0.837 91 P CB 0.106 31.508 31.700 -0.497 0.000 0.786 92 E N -0.283 119.823 120.200 -0.157 0.000 2.047 92 E HA -0.167 4.185 4.350 0.003 0.000 0.191 92 E C 2.060 178.617 176.600 -0.073 0.000 0.987 92 E CA 1.265 57.608 56.400 -0.095 0.000 0.799 92 E CB -0.520 29.137 29.700 -0.071 0.000 0.752 92 E HN -0.086 nan 8.360 nan 0.000 0.449 93 R N 0.238 120.697 120.500 -0.067 0.000 2.096 93 R HA -0.071 4.270 4.340 0.003 0.000 0.235 93 R C 2.521 178.784 176.300 -0.063 0.000 1.127 93 R CA 1.048 57.121 56.100 -0.044 0.000 0.968 93 R CB -0.979 29.305 30.300 -0.027 0.000 0.861 93 R HN 0.336 nan 8.270 nan 0.000 0.440 94 L N 0.092 121.265 121.223 -0.083 0.000 2.027 94 L HA -0.120 4.221 4.340 0.003 0.000 0.206 94 L C 2.715 179.530 176.870 -0.092 0.000 1.074 94 L CA 1.312 56.097 54.840 -0.092 0.000 0.745 94 L CB -0.392 41.612 42.059 -0.092 0.000 0.898 94 L HN 0.137 nan 8.230 nan 0.000 0.433 95 R N -0.152 120.296 120.500 -0.087 0.000 2.091 95 R HA -0.207 4.135 4.340 0.003 0.000 0.238 95 R C 2.310 178.575 176.300 -0.058 0.000 1.136 95 R CA 1.529 57.586 56.100 -0.072 0.000 0.959 95 R CB -0.283 29.977 30.300 -0.067 0.000 0.856 95 R HN 0.483 nan 8.270 nan 0.000 0.437 96 Q N -0.204 119.565 119.800 -0.051 0.000 2.234 96 Q HA -0.138 4.204 4.340 0.003 0.000 0.206 96 Q C 1.080 177.056 176.000 -0.040 0.000 0.980 96 Q CA 0.783 56.566 55.803 -0.034 0.000 0.869 96 Q CB 0.096 28.824 28.738 -0.018 0.000 0.912 96 Q HN 0.162 nan 8.270 nan 0.000 0.436 97 L N -0.921 120.258 121.223 -0.074 0.000 2.628 97 L HA 0.203 4.544 4.340 0.003 0.000 0.229 97 L C 1.030 177.833 176.870 -0.112 0.000 1.137 97 L CA 1.007 55.776 54.840 -0.117 0.000 0.909 97 L CB -0.220 41.709 42.059 -0.217 0.000 1.137 97 L HN 0.309 nan 8.230 nan 0.000 0.470 98 G N 0.145 108.897 108.800 -0.080 0.000 2.176 98 G HA2 -0.268 3.694 3.960 0.003 0.000 0.252 98 G HA3 -0.268 3.694 3.960 0.003 0.000 0.252 98 G C 0.157 175.011 174.900 -0.077 0.000 1.024 98 G CA 0.468 45.527 45.100 -0.068 0.000 0.755 98 G HN 0.313 nan 8.290 nan 0.000 0.507 99 L N 0.457 121.627 121.223 -0.088 0.000 2.333 99 L HA 0.786 5.127 4.340 0.003 0.000 0.269 99 L C 0.741 177.565 176.870 -0.077 0.000 1.010 99 L CA -0.539 54.251 54.840 -0.084 0.000 0.818 99 L CB 2.176 44.175 42.059 -0.100 0.000 1.306 99 L HN 0.347 nan 8.230 nan 0.000 0.430 100 S N 0.140 115.799 115.700 -0.068 0.000 2.664 100 S HA 0.549 5.021 4.470 0.003 0.000 0.304 100 S C -2.255 172.294 174.600 -0.085 0.000 1.099 100 S CA -1.443 56.707 58.200 -0.083 0.000 1.003 100 S CB 1.895 65.053 63.200 -0.071 0.000 1.092 100 S HN 0.346 nan 8.310 nan 0.000 0.525 101 P HA -0.100 nan 4.420 nan 0.000 0.216 101 P C 0.417 177.714 177.300 -0.006 0.000 1.150 101 P CA 1.295 64.246 63.100 -0.248 0.000 0.843 101 P CB -0.071 31.203 31.700 -0.710 0.000 0.787 102 D N -1.207 119.173 120.400 -0.033 0.000 2.312 102 D HA -0.100 4.541 4.640 0.003 0.000 0.211 102 D C 1.264 177.575 176.300 0.018 0.000 0.964 102 D CA 0.789 54.794 54.000 0.010 0.000 0.877 102 D CB -0.606 40.186 40.800 -0.015 0.000 0.924 102 D HN 0.220 nan 8.370 nan 0.000 0.515 103 D N 0.175 120.579 120.400 0.007 0.000 2.310 103 D HA -0.063 4.579 4.640 0.003 0.000 0.212 103 D C 0.667 176.978 176.300 0.018 0.000 0.965 103 D CA 0.376 54.376 54.000 -0.001 0.000 0.879 103 D CB 0.505 41.290 40.800 -0.025 0.000 0.921 103 D HN 0.195 nan 8.370 nan 0.000 0.510 104 I N 1.700 122.311 120.570 0.069 0.000 2.352 104 I HA -0.018 4.154 4.170 0.003 0.000 0.290 104 I C 1.760 177.901 176.117 0.040 0.000 1.036 104 I CA -0.042 61.299 61.300 0.070 0.000 1.336 104 I CB 1.114 39.207 38.000 0.155 0.000 1.407 104 I HN -0.173 nan 8.210 nan 0.000 0.497 105 S N 3.597 119.299 115.700 0.004 0.000 2.425 105 S HA 0.064 4.536 4.470 0.003 0.000 0.225 105 S C 0.783 175.360 174.600 -0.038 0.000 1.024 105 S CA 0.229 58.423 58.200 -0.010 0.000 0.951 105 S CB 0.044 63.238 63.200 -0.010 0.000 0.796 105 S HN 0.677 nan 8.310 nan 0.000 0.498 106 T N 1.732 116.252 114.554 -0.058 0.000 2.971 106 T HA 0.574 4.926 4.350 0.003 0.000 0.304 106 T C -1.276 173.333 174.700 -0.151 0.000 1.038 106 T CA -0.591 61.452 62.100 -0.096 0.000 1.007 106 T CB 2.130 70.963 68.868 -0.058 0.000 1.055 106 T HN 0.025 nan 8.240 nan 0.000 0.451 107 V N 3.568 123.327 119.914 -0.258 0.000 2.347 107 V HA 0.393 4.514 4.120 0.003 0.000 0.280 107 V C 0.014 175.979 176.094 -0.215 0.000 1.021 107 V CA -0.750 61.346 62.300 -0.340 0.000 0.847 107 V CB 1.496 32.902 31.823 -0.696 0.000 0.990 107 V HN 0.734 nan 8.190 nan 0.000 0.444 108 V N 7.045 126.894 119.914 -0.108 0.000 2.406 108 V HA 0.353 4.474 4.120 0.003 0.000 0.272 108 V C 0.034 176.034 176.094 -0.157 0.000 1.043 108 V CA -0.334 61.939 62.300 -0.044 0.000 0.915 108 V CB 1.300 33.205 31.823 0.137 0.000 0.988 108 V HN 0.638 nan 8.190 nan 0.000 0.466 109 L N 5.002 126.150 121.223 -0.126 0.000 2.255 109 L HA 0.260 4.602 4.340 0.003 0.000 0.289 109 L C 1.684 178.500 176.870 -0.089 0.000 1.046 109 L CA -0.067 54.691 54.840 -0.136 0.000 0.816 109 L CB 1.521 43.547 42.059 -0.056 0.000 1.197 109 L HN 0.849 nan 8.230 nan 0.000 0.427 110 S N 1.697 117.264 115.700 -0.223 0.000 2.387 110 S HA -0.156 4.316 4.470 0.003 0.000 0.230 110 S C 0.633 175.359 174.600 0.210 0.000 1.035 110 S CA 1.364 59.546 58.200 -0.031 0.000 1.014 110 S CB -0.466 62.703 63.200 -0.052 0.000 0.836 110 S HN 0.841 nan 8.310 nan 0.000 0.466 111 H N -1.559 117.477 119.070 -0.057 0.000 2.849 111 H HA 0.369 4.927 4.556 0.003 0.000 0.271 111 H C -0.864 174.514 175.328 0.084 0.000 1.461 111 H CA -1.048 54.999 56.048 -0.002 0.000 1.146 111 H CB 0.037 29.741 29.762 -0.096 0.000 1.834 111 H HN 0.135 nan 8.280 nan 0.000 0.555 112 L N 0.652 121.905 121.223 0.050 0.000 2.965 112 L HA 0.275 4.617 4.340 0.003 0.000 0.254 112 L C 0.386 177.449 176.870 0.320 0.000 1.220 112 L CA -0.161 54.854 54.840 0.291 0.000 1.023 112 L CB -0.450 41.937 42.059 0.547 0.000 1.355 112 L HN 0.403 nan 8.230 nan 0.000 0.545 113 H N 0.442 119.359 119.070 -0.254 0.000 2.679 113 H HA 0.003 4.561 4.556 0.004 0.000 0.369 113 H C 1.017 176.334 175.328 -0.019 0.000 1.178 113 H CA 0.249 56.105 56.048 -0.320 0.000 1.419 113 H CB 0.861 30.432 29.762 -0.320 0.000 1.458 113 H HN 0.292 nan 8.280 nan 0.000 0.605 114 N N 1.564 120.282 118.700 0.030 0.000 2.204 114 N HA -0.351 4.391 4.740 0.003 0.000 0.192 114 N C 0.686 176.351 175.510 0.258 0.000 0.938 114 N CA 2.082 55.149 53.050 0.030 0.000 0.904 114 N CB -0.313 37.871 38.487 -0.504 0.000 1.069 114 N HN 0.704 nan 8.380 nan 0.000 0.711 115 D N -1.187 119.336 120.400 0.206 0.000 2.395 115 D HA -0.009 4.633 4.640 0.003 0.000 0.226 115 D C 0.575 176.759 176.300 -0.192 0.000 1.146 115 D CA 0.206 54.289 54.000 0.138 0.000 0.830 115 D CB -0.337 40.557 40.800 0.156 0.000 0.958 115 D HN 0.609 nan 8.370 nan 0.000 0.501 116 H N -0.468 118.686 119.070 0.140 0.000 2.926 116 H HA 0.368 4.925 4.556 0.002 0.000 0.249 116 H C 0.894 176.243 175.328 0.035 0.000 0.963 116 H CA 0.518 56.598 56.048 0.054 0.000 1.158 116 H CB 0.915 30.638 29.762 -0.066 0.000 1.445 116 H HN 0.262 nan 8.280 nan 0.000 0.452 117 A N 0.992 123.945 122.820 0.223 0.000 2.503 117 A HA 0.328 4.650 4.320 0.003 0.000 0.263 117 A C 2.118 179.943 177.584 0.402 0.000 1.258 117 A CA 0.518 52.672 52.037 0.193 0.000 0.936 117 A CB -0.309 18.799 19.000 0.181 0.000 1.070 117 A HN 0.325 nan 8.150 nan 0.000 0.522 118 G N -0.962 108.068 108.800 0.384 0.000 2.470 118 G HA2 -0.153 3.808 3.960 0.003 0.000 0.220 118 G HA3 -0.153 3.808 3.960 0.003 0.000 0.220 118 G C 0.936 176.137 174.900 0.502 0.000 1.121 118 G CA 1.614 46.997 45.100 0.471 0.000 0.766 118 G HN 0.511 nan 8.290 nan 0.000 0.553 119 C N 0.298 119.820 119.300 0.369 0.000 2.994 119 C HA 0.350 4.811 4.460 0.003 0.000 0.284 119 C C 2.393 177.695 174.990 0.520 0.000 1.404 119 C CA -0.742 58.548 59.018 0.453 0.000 1.775 119 C CB -0.440 27.404 27.740 0.174 0.000 2.458 119 C HN 0.232 nan 8.230 nan 0.000 0.593 120 V N 2.691 122.764 119.914 0.264 0.000 2.453 120 V HA -0.276 3.845 4.120 0.003 0.000 0.252 120 V C 2.657 178.871 176.094 0.199 0.000 1.068 120 V CA 2.628 64.926 62.300 -0.003 0.000 1.070 120 V CB -0.576 30.748 31.823 -0.831 0.000 0.664 120 V HN 0.782 nan 8.190 nan 0.000 0.461 121 E N -0.997 119.399 120.200 0.325 0.000 2.409 121 E HA -0.230 4.121 4.350 0.003 0.000 0.198 121 E C 1.793 178.372 176.600 -0.034 0.000 1.024 121 E CA 1.218 57.742 56.400 0.207 0.000 0.861 121 E CB -0.400 29.442 29.700 0.236 0.000 0.788 121 E HN 0.700 nan 8.360 nan 0.000 0.521 122 Y N -0.033 120.266 120.300 -0.001 0.000 2.561 122 Y HA 0.092 4.643 4.550 0.003 0.000 0.291 122 Y C 0.261 175.870 175.900 -0.485 0.000 1.141 122 Y CA 0.297 58.224 58.100 -0.289 0.000 1.303 122 Y CB 0.128 38.306 38.460 -0.470 0.000 1.015 122 Y HN -0.041 nan 8.280 nan 0.000 0.547 123 F N -0.307 119.657 119.950 0.023 0.000 2.309 123 F HA 0.388 4.916 4.527 0.002 0.000 0.366 123 F C 1.205 176.939 175.800 -0.109 0.000 1.104 123 F CA -0.780 57.183 58.000 -0.063 0.000 1.179 123 F CB 0.776 39.698 39.000 -0.130 0.000 1.437 123 F HN -0.081 nan 8.300 nan 0.000 0.528 124 G N 1.437 110.243 108.800 0.010 0.000 2.683 124 G HA2 -0.036 3.926 3.960 0.003 0.000 0.213 124 G HA3 -0.036 3.926 3.960 0.003 0.000 0.213 124 G C 1.312 176.204 174.900 -0.013 0.000 1.142 124 G CA 0.253 45.346 45.100 -0.012 0.000 0.793 124 G HN 0.487 nan 8.290 nan 0.000 0.534 125 K N -0.169 120.236 120.400 0.009 0.000 2.511 125 K HA 0.192 4.514 4.320 0.003 0.000 0.206 125 K C 0.564 177.159 176.600 -0.007 0.000 1.333 125 K CA -0.100 56.185 56.287 -0.004 0.000 0.957 125 K CB 0.940 33.439 32.500 -0.002 0.000 1.172 125 K HN 0.098 nan 8.250 nan 0.000 0.547 126 S N 2.033 117.757 115.700 0.039 0.000 2.568 126 S HA 0.035 4.507 4.470 0.003 0.000 0.282 126 S C 0.138 174.672 174.600 -0.109 0.000 1.338 126 S CA -0.243 57.955 58.200 -0.003 0.000 1.045 126 S CB 0.711 63.945 63.200 0.058 0.000 0.873 126 S HN 0.217 nan 8.310 nan 0.000 0.516 127 R N 1.855 122.287 120.500 -0.114 0.000 2.484 127 R HA 0.115 4.457 4.340 0.003 0.000 0.293 127 R C -1.050 175.118 176.300 -0.219 0.000 1.023 127 R CA 0.058 56.073 56.100 -0.141 0.000 1.037 127 R CB -0.106 30.140 30.300 -0.090 0.000 0.951 127 R HN 0.566 nan 8.270 nan 0.000 0.418 128 L N 7.409 128.458 121.223 -0.289 0.000 2.283 128 L HA 0.379 4.720 4.340 0.003 0.000 0.281 128 L C -0.174 176.613 176.870 -0.138 0.000 1.033 128 L CA -0.478 54.140 54.840 -0.370 0.000 0.848 128 L CB 1.234 42.800 42.059 -0.823 0.000 1.226 128 L HN 0.560 nan 8.230 nan 0.000 0.429 129 I N 3.441 123.957 120.570 -0.090 0.000 2.312 129 I HA 0.529 4.701 4.170 0.003 0.000 0.291 129 I C 0.383 176.535 176.117 0.059 0.000 1.031 129 I CA 0.026 61.325 61.300 -0.002 0.000 1.293 129 I CB 1.129 39.117 38.000 -0.019 0.000 1.403 129 I HN 0.634 nan 8.210 nan 0.000 0.484 130 A N 5.922 128.824 122.820 0.137 0.000 2.498 130 A HA 0.434 4.756 4.320 0.003 0.000 0.298 130 A C -0.797 176.892 177.584 0.175 0.000 1.075 130 A CA -0.618 51.533 52.037 0.190 0.000 0.714 130 A CB 1.301 20.494 19.000 0.321 0.000 1.299 130 A HN 0.714 nan 8.150 nan 0.000 0.407 131 H N 1.246 120.380 119.070 0.106 0.000 2.848 131 H HA 0.020 4.577 4.556 0.003 0.000 0.341 131 H C 1.414 176.805 175.328 0.106 0.000 1.060 131 H CA 1.307 57.408 56.048 0.088 0.000 1.444 131 H CB 1.104 30.921 29.762 0.092 0.000 1.446 131 H HN 0.925 nan 8.280 nan 0.000 0.583 132 E N 3.126 123.338 120.200 0.020 0.000 2.118 132 E HA -0.218 4.134 4.350 0.003 0.000 0.195 132 E C 0.548 177.308 176.600 0.266 0.000 0.992 132 E CA 1.577 58.039 56.400 0.103 0.000 0.804 132 E CB 0.110 29.796 29.700 -0.023 0.000 0.741 132 E HN 0.590 nan 8.360 nan 0.000 0.458 133 D N 0.569 121.247 120.400 0.462 0.000 2.183 133 D HA -0.128 4.513 4.640 0.003 0.000 0.203 133 D C 1.867 178.273 176.300 0.177 0.000 0.969 133 D CA 1.181 55.350 54.000 0.281 0.000 0.842 133 D CB -0.103 40.849 40.800 0.253 0.000 0.957 133 D HN 0.219 nan 8.370 nan 0.000 0.484 134 E N 0.363 120.701 120.200 0.229 0.000 2.051 134 E HA -0.152 4.199 4.350 0.003 0.000 0.192 134 E C 1.834 178.525 176.600 0.151 0.000 0.991 134 E CA 0.595 57.094 56.400 0.166 0.000 0.799 134 E CB -0.498 29.332 29.700 0.217 0.000 0.748 134 E HN 0.198 nan 8.360 nan 0.000 0.449 135 F N 0.697 120.674 119.950 0.045 0.000 2.095 135 F HA -0.184 4.347 4.527 0.006 0.000 0.298 135 F C 2.083 177.833 175.800 -0.084 0.000 1.104 135 F CA 1.938 59.900 58.000 -0.064 0.000 1.232 135 F CB -0.745 38.155 39.000 -0.166 0.000 0.987 135 F HN 0.113 nan 8.300 nan 0.000 0.475 136 A N -0.792 122.047 122.820 0.033 0.000 1.933 136 A HA -0.169 4.152 4.320 0.003 0.000 0.218 136 A C 2.191 179.668 177.584 -0.178 0.000 1.175 136 A CA 2.259 54.252 52.037 -0.074 0.000 0.628 136 A CB -1.398 17.622 19.000 0.034 0.000 0.814 136 A HN 0.453 nan 8.150 nan 0.000 0.444 137 T N 0.188 114.645 114.554 -0.162 0.000 2.737 137 T HA 0.013 4.365 4.350 0.003 0.000 0.265 137 T C 2.287 176.759 174.700 -0.379 0.000 1.038 137 T CA 1.574 63.535 62.100 -0.232 0.000 1.144 137 T CB -0.510 68.239 68.868 -0.200 0.000 0.866 137 T HN 0.602 nan 8.240 nan 0.000 0.434 138 A N 1.666 124.173 122.820 -0.521 0.000 1.892 138 A HA -0.120 4.201 4.320 0.003 0.000 0.218 138 A C 2.662 180.079 177.584 -0.278 0.000 1.188 138 A CA 2.198 53.929 52.037 -0.511 0.000 0.631 138 A CB -1.194 17.733 19.000 -0.123 0.000 0.822 138 A HN 0.521 nan 8.150 nan 0.000 0.447 139 V N -1.138 118.559 119.914 -0.361 0.000 2.626 139 V HA -0.188 3.933 4.120 0.003 0.000 0.252 139 V C 2.343 178.371 176.094 -0.111 0.000 1.067 139 V CA 2.118 64.269 62.300 -0.247 0.000 1.081 139 V CB -1.059 30.498 31.823 -0.444 0.000 0.686 139 V HN 0.654 nan 8.190 nan 0.000 0.468 140 R N -0.611 119.778 120.500 -0.185 0.000 2.080 140 R HA -0.203 4.138 4.340 0.003 0.000 0.236 140 R C 2.278 178.439 176.300 -0.231 0.000 1.137 140 R CA 2.384 58.353 56.100 -0.218 0.000 0.943 140 R CB -0.817 29.311 30.300 -0.287 0.000 0.846 140 R HN 0.513 nan 8.270 nan 0.000 0.431 141 Y N 0.079 120.255 120.300 -0.207 0.000 2.128 141 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 141 Y C 2.195 178.004 175.900 -0.152 0.000 1.154 141 Y CA 2.068 60.068 58.100 -0.167 0.000 1.149 141 Y CB -0.624 37.751 38.460 -0.142 0.000 0.976 141 Y HN 0.194 nan 8.280 nan 0.000 0.505 142 F N 0.371 120.260 119.950 -0.101 0.000 2.102 142 F HA -0.212 4.319 4.527 0.007 0.000 0.298 142 F C 2.282 177.993 175.800 -0.148 0.000 1.105 142 F CA 1.365 59.272 58.000 -0.155 0.000 1.239 142 F CB -0.853 38.031 39.000 -0.194 0.000 0.991 142 F HN -0.047 nan 8.300 nan 0.000 0.474 143 A N -0.453 122.114 122.820 -0.423 0.000 2.019 143 A HA -0.161 4.160 4.320 0.003 0.000 0.219 143 A C 2.070 179.413 177.584 -0.402 0.000 1.164 143 A CA 2.166 53.908 52.037 -0.491 0.000 0.644 143 A CB -1.533 17.334 19.000 -0.223 0.000 0.805 143 A HN 0.556 nan 8.150 nan 0.000 0.449 144 T N -4.519 109.845 114.554 -0.316 0.000 3.086 144 T HA 0.401 4.753 4.350 0.003 0.000 0.250 144 T C 1.304 175.857 174.700 -0.246 0.000 1.074 144 T CA 0.953 62.903 62.100 -0.251 0.000 0.988 144 T CB -0.047 68.684 68.868 -0.227 0.000 0.988 144 T HN 1.622 nan 8.240 nan 0.000 0.530 145 G N 1.966 110.575 108.800 -0.318 0.000 2.225 145 G HA2 -0.242 3.719 3.960 0.003 0.000 0.267 145 G HA3 -0.242 3.719 3.960 0.003 0.000 0.267 145 G C -0.269 174.378 174.900 -0.422 0.000 1.024 145 G CA 0.203 45.097 45.100 -0.343 0.000 0.784 145 G HN 0.699 nan 8.290 nan 0.000 0.507 146 D N -0.105 120.125 120.400 -0.284 0.000 2.347 146 D HA 0.287 4.929 4.640 0.003 0.000 0.235 146 D C 1.168 177.402 176.300 -0.110 0.000 1.149 146 D CA -0.546 53.386 54.000 -0.113 0.000 0.850 146 D CB 0.121 40.926 40.800 0.008 0.000 1.061 146 D HN 0.449 nan 8.370 nan 0.000 0.487 147 H N 1.789 120.910 119.070 0.085 0.000 2.524 147 H HA 0.039 4.592 4.556 -0.005 0.000 0.280 147 H C 1.369 176.697 175.328 -0.000 0.000 1.018 147 H CA 0.177 56.245 56.048 0.034 0.000 1.165 147 H CB 0.250 30.017 29.762 0.008 0.000 1.411 147 H HN 0.345 nan 8.280 nan 0.000 0.569 148 S N 0.103 115.881 115.700 0.131 0.000 2.593 148 S HA 0.015 4.487 4.470 0.003 0.000 0.217 148 S C 1.108 175.694 174.600 -0.024 0.000 0.966 148 S CA -0.130 58.115 58.200 0.074 0.000 0.914 148 S CB 0.087 63.355 63.200 0.114 0.000 0.776 148 S HN 0.325 nan 8.310 nan 0.000 0.523 149 S N 0.471 116.083 115.700 -0.147 0.000 2.745 149 S HA 0.658 5.130 4.470 0.003 0.000 0.306 149 S C -2.790 171.540 174.600 -0.449 0.000 1.137 149 S CA -1.422 56.585 58.200 -0.322 0.000 0.900 149 S CB 0.845 63.703 63.200 -0.569 0.000 1.176 149 S HN -0.001 nan 8.310 nan 0.000 0.520 150 P HA 0.131 nan 4.420 nan 0.000 0.239 150 P C -0.769 176.107 177.300 -0.706 0.000 1.184 150 P CA 0.547 63.168 63.100 -0.798 0.000 0.760 150 P CB -0.398 30.576 31.700 -1.210 0.000 0.884 151 Y N 0.319 120.372 120.300 -0.412 0.000 2.359 151 Y HA 0.124 4.674 4.550 0.000 0.000 0.334 151 Y C 1.098 176.858 175.900 -0.233 0.000 1.058 151 Y CA -0.639 57.312 58.100 -0.249 0.000 1.244 151 Y CB 0.254 38.520 38.460 -0.324 0.000 1.187 151 Y HN -0.168 nan 8.280 nan 0.000 0.510 152 I N 5.172 125.723 120.570 -0.032 0.000 2.287 152 I HA 0.040 4.212 4.170 0.003 0.000 0.290 152 I C 1.000 177.074 176.117 -0.070 0.000 1.069 152 I CA -0.427 60.846 61.300 -0.046 0.000 1.237 152 I CB 0.431 38.441 38.000 0.017 0.000 1.418 152 I HN 0.602 nan 8.210 nan 0.000 0.481 153 V N 6.838 126.761 119.914 0.016 0.000 2.324 153 V HA -0.304 3.818 4.120 0.003 0.000 0.250 153 V C 2.347 178.461 176.094 0.033 0.000 1.060 153 V CA 2.000 64.338 62.300 0.063 0.000 1.042 153 V CB -0.547 31.290 31.823 0.024 0.000 0.650 153 V HN 0.704 nan 8.190 nan 0.000 0.450 154 K N -0.503 119.915 120.400 0.030 0.000 2.097 154 K HA -0.175 4.147 4.320 0.003 0.000 0.206 154 K C 1.897 178.383 176.600 -0.189 0.000 1.049 154 K CA 1.611 57.880 56.287 -0.031 0.000 0.933 154 K CB -0.276 32.228 32.500 0.006 0.000 0.717 154 K HN 0.474 nan 8.250 nan 0.000 0.442 155 D N 0.958 121.213 120.400 -0.242 0.000 2.097 155 D HA -0.110 4.531 4.640 0.003 0.000 0.197 155 D C 1.876 177.553 176.300 -1.038 0.000 0.984 155 D CA 1.041 54.808 54.000 -0.389 0.000 0.826 155 D CB -0.203 40.511 40.800 -0.143 0.000 0.973 155 D HN 0.127 nan 8.370 nan 0.000 0.460 156 I N 1.065 120.896 120.570 -1.232 0.000 2.286 156 I HA -0.234 3.938 4.170 0.003 0.000 0.248 156 I C 2.426 177.916 176.117 -1.046 0.000 1.115 156 I CA 1.024 61.415 61.300 -1.515 0.000 1.392 156 I CB -0.216 37.191 38.000 -0.989 0.000 1.065 156 I HN 0.031 nan 8.210 nan 0.000 0.418 157 E N 1.330 120.971 120.200 -0.932 0.000 2.070 157 E HA -0.310 4.041 4.350 0.003 0.000 0.197 157 E C 2.266 178.649 176.600 -0.361 0.000 1.004 157 E CA 1.670 57.608 56.400 -0.771 0.000 0.805 157 E CB -0.070 29.517 29.700 -0.189 0.000 0.744 157 E HN 0.525 nan 8.360 nan 0.000 0.451 158 A N 0.543 123.211 122.820 -0.252 0.000 1.930 158 A HA -0.158 4.164 4.320 0.003 0.000 0.217 158 A C 1.754 179.421 177.584 0.139 0.000 1.175 158 A CA 1.211 53.219 52.037 -0.048 0.000 0.627 158 A CB -0.909 18.081 19.000 -0.017 0.000 0.815 158 A HN 0.471 nan 8.150 nan 0.000 0.443 159 W N 0.079 121.388 121.300 0.016 0.000 2.338 159 W HA -0.060 4.605 4.660 0.009 0.000 0.304 159 W C 1.735 178.352 176.519 0.164 0.000 1.212 159 W CA 0.589 58.026 57.345 0.153 0.000 1.264 159 W CB -1.328 28.316 29.460 0.307 0.000 1.142 159 W HN 0.239 nan 8.180 nan 0.000 0.512 160 L N 0.149 121.503 121.223 0.218 0.000 2.591 160 L HA 0.138 4.480 4.340 0.003 0.000 0.228 160 L C 2.373 179.304 176.870 0.102 0.000 1.133 160 L CA 0.410 55.335 54.840 0.141 0.000 0.880 160 L CB -0.914 41.092 42.059 -0.088 0.000 1.033 160 L HN -0.139 nan 8.230 nan 0.000 0.450 161 A N -0.929 121.937 122.820 0.077 0.000 2.067 161 A HA -0.059 4.263 4.320 0.003 0.000 0.219 161 A C 1.194 178.826 177.584 0.079 0.000 1.158 161 A CA 1.434 53.507 52.037 0.060 0.000 0.661 161 A CB -0.153 18.869 19.000 0.037 0.000 0.801 161 A HN 0.327 nan 8.150 nan 0.000 0.452 162 T N -1.198 113.422 114.554 0.111 0.000 2.923 162 T HA 0.525 4.876 4.350 0.003 0.000 0.311 162 T C -3.191 171.594 174.700 0.141 0.000 1.183 162 T CA -1.592 60.568 62.100 0.099 0.000 1.020 162 T CB 1.425 70.333 68.868 0.067 0.000 1.165 162 T HN -0.103 nan 8.240 nan 0.000 0.482 163 P HA 0.328 nan 4.420 nan 0.000 0.265 163 P C -0.632 176.740 177.300 0.120 0.000 1.193 163 P CA 0.017 63.208 63.100 0.151 0.000 0.765 163 P CB 0.404 32.167 31.700 0.105 0.000 0.823 164 R N 1.689 122.277 120.500 0.147 0.000 2.912 164 R HA 0.349 4.690 4.340 0.003 0.000 0.262 164 R C 0.120 176.350 176.300 -0.116 0.000 1.057 164 R CA -0.940 55.117 56.100 -0.072 0.000 0.981 164 R CB 0.712 30.821 30.300 -0.319 0.000 1.201 164 R HN 0.204 nan 8.270 nan 0.000 0.484 165 N N 1.108 119.675 118.700 -0.222 0.000 3.115 165 N HA 0.003 4.745 4.740 0.003 0.000 0.305 165 N C -1.077 174.314 175.510 -0.198 0.000 1.305 165 N CA -0.142 52.816 53.050 -0.153 0.000 1.154 165 N CB -0.114 38.297 38.487 -0.128 0.000 1.454 165 N HN 0.282 nan 8.380 nan 0.000 0.551 166 W N 0.446 121.692 121.300 -0.090 0.000 2.251 166 W HA 0.111 4.773 4.660 0.003 0.000 0.327 166 W C 0.555 176.978 176.519 -0.160 0.000 1.361 166 W CA -0.571 56.677 57.345 -0.161 0.000 1.234 166 W CB 0.536 29.822 29.460 -0.290 0.000 1.212 166 W HN 0.209 nan 8.180 nan 0.000 0.557 167 D N 4.304 124.760 120.400 0.092 0.000 2.420 167 D HA 0.254 4.896 4.640 0.003 0.000 0.255 167 D C -1.182 175.124 176.300 0.010 0.000 1.185 167 D CA -0.383 53.628 54.000 0.019 0.000 0.904 167 D CB 0.332 41.124 40.800 -0.013 0.000 1.102 167 D HN 0.232 nan 8.370 nan 0.000 0.534 168 L N 2.790 123.992 121.223 -0.036 0.000 2.305 168 L HA 0.405 4.747 4.340 0.003 0.000 0.281 168 L C 0.267 177.089 176.870 -0.080 0.000 1.085 168 L CA -1.119 53.682 54.840 -0.065 0.000 0.813 168 L CB 1.639 43.605 42.059 -0.155 0.000 1.157 168 L HN 0.084 nan 8.230 nan 0.000 0.436 169 V N 2.701 122.557 119.914 -0.096 0.000 2.470 169 V HA 0.185 4.307 4.120 0.003 0.000 0.276 169 V C 1.076 177.006 176.094 -0.273 0.000 1.040 169 V CA -0.409 61.799 62.300 -0.153 0.000 1.008 169 V CB 0.934 32.677 31.823 -0.132 0.000 0.990 169 V HN 0.910 nan 8.190 nan 0.000 0.477 170 G N 4.243 112.931 108.800 -0.187 0.000 2.441 170 G HA2 0.168 4.130 3.960 0.003 0.000 0.243 170 G HA3 0.168 4.130 3.960 0.003 0.000 0.243 170 G C 0.991 175.751 174.900 -0.234 0.000 1.281 170 G CA -0.179 44.818 45.100 -0.172 0.000 0.854 170 G HN 0.970 nan 8.290 nan 0.000 0.560 171 R N 0.530 120.921 120.500 -0.182 0.000 2.200 171 R HA -0.084 4.257 4.340 0.003 0.000 0.234 171 R C 0.335 176.649 176.300 0.024 0.000 1.127 171 R CA 1.797 57.872 56.100 -0.042 0.000 0.989 171 R CB 0.043 30.426 30.300 0.139 0.000 0.869 171 R HN 0.420 nan 8.270 nan 0.000 0.459 172 D N 0.758 121.154 120.400 -0.007 0.000 2.349 172 D HA 0.037 4.678 4.640 0.003 0.000 0.214 172 D C -0.344 175.954 176.300 -0.004 0.000 1.063 172 D CA 0.207 54.211 54.000 0.007 0.000 0.847 172 D CB 0.217 41.021 40.800 0.007 0.000 0.933 172 D HN 0.423 nan 8.370 nan 0.000 0.513 173 E N 0.869 121.053 120.200 -0.026 0.000 2.290 173 E HA 0.175 4.526 4.350 0.003 0.000 0.277 173 E C 0.934 177.530 176.600 -0.007 0.000 1.035 173 E CA -0.030 56.356 56.400 -0.023 0.000 0.873 173 E CB 1.476 31.149 29.700 -0.045 0.000 1.029 173 E HN 0.020 nan 8.360 nan 0.000 0.419 174 R N 1.987 122.490 120.500 0.005 0.000 2.112 174 R HA 0.076 4.418 4.340 0.003 0.000 0.216 174 R C 0.439 176.747 176.300 0.013 0.000 1.080 174 R CA 0.663 56.774 56.100 0.018 0.000 0.996 174 R CB 0.474 30.792 30.300 0.029 0.000 0.902 174 R HN 0.510 nan 8.270 nan 0.000 0.449 175 E N -0.114 120.090 120.200 0.007 0.000 2.363 175 E HA 0.312 4.663 4.350 0.003 0.000 0.281 175 E C -1.474 175.124 176.600 -0.003 0.000 0.953 175 E CA -0.582 55.820 56.400 0.002 0.000 0.778 175 E CB 1.748 31.475 29.700 0.046 0.000 1.220 175 E HN -0.065 nan 8.360 nan 0.000 0.431 176 R N 1.996 122.487 120.500 -0.014 0.000 2.628 176 R HA 0.232 4.574 4.340 0.003 0.000 0.288 176 R C -1.074 175.223 176.300 -0.004 0.000 0.980 176 R CA -0.782 55.312 56.100 -0.009 0.000 0.891 176 R CB 2.082 32.371 30.300 -0.017 0.000 1.188 176 R HN 0.509 nan 8.270 nan 0.000 0.450 177 E N 3.976 124.179 120.200 0.004 0.000 2.257 177 E HA 0.056 4.408 4.350 0.003 0.000 0.278 177 E C 0.362 176.963 176.600 0.002 0.000 1.049 177 E CA -0.071 56.333 56.400 0.007 0.000 0.876 177 E CB 0.756 30.463 29.700 0.013 0.000 1.035 177 E HN 0.539 nan 8.360 nan 0.000 0.419 178 L N 3.128 124.351 121.223 0.001 0.000 2.298 178 L HA 0.308 4.650 4.340 0.003 0.000 0.209 178 L C 0.791 177.663 176.870 0.004 0.000 1.084 178 L CA 0.354 55.194 54.840 -0.001 0.000 0.816 178 L CB 0.057 42.115 42.059 -0.001 0.000 0.967 178 L HN 0.523 nan 8.230 nan 0.000 0.460 179 A N -1.296 121.529 122.820 0.009 0.000 2.586 179 A HA 0.608 4.930 4.320 0.003 0.000 0.290 179 A C -2.748 174.845 177.584 0.016 0.000 1.086 179 A CA -0.970 51.074 52.037 0.012 0.000 0.665 179 A CB 0.490 19.499 19.000 0.016 0.000 1.279 179 A HN -0.236 nan 8.150 nan 0.000 0.423 180 P HA 0.314 nan 4.420 nan 0.000 0.263 180 P C 0.952 178.266 177.300 0.023 0.000 1.195 180 P CA 2.294 65.405 63.100 0.018 0.000 0.762 180 P CB 0.487 32.197 31.700 0.017 0.000 0.799 181 G N 1.893 110.707 108.800 0.023 0.000 2.153 181 G HA2 -0.205 3.757 3.960 0.003 0.000 0.252 181 G HA3 -0.205 3.757 3.960 0.003 0.000 0.252 181 G C -0.073 174.845 174.900 0.030 0.000 0.994 181 G CA -0.031 45.085 45.100 0.027 0.000 0.698 181 G HN 0.518 nan 8.290 nan 0.000 0.521 182 V N 0.186 120.115 119.914 0.024 0.000 2.398 182 V HA 0.510 4.631 4.120 0.003 0.000 0.282 182 V C -0.170 175.928 176.094 0.005 0.000 1.014 182 V CA -0.873 61.435 62.300 0.014 0.000 0.838 182 V CB 1.572 33.406 31.823 0.018 0.000 1.018 182 V HN 0.342 nan 8.190 nan 0.000 0.432 183 N N 2.954 121.652 118.700 -0.003 0.000 2.399 183 N HA 0.604 5.345 4.740 0.003 0.000 0.280 183 N C -0.928 174.543 175.510 -0.065 0.000 1.008 183 N CA -0.619 52.426 53.050 -0.008 0.000 0.894 183 N CB 1.853 40.366 38.487 0.043 0.000 1.273 183 N HN 0.631 nan 8.380 nan 0.000 0.486 184 L N 4.645 125.829 121.223 -0.065 0.000 2.360 184 L HA 0.422 4.763 4.340 0.003 0.000 0.276 184 L C -1.284 175.492 176.870 -0.157 0.000 1.121 184 L CA 0.108 54.886 54.840 -0.104 0.000 0.845 184 L CB 0.214 42.239 42.059 -0.057 0.000 1.143 184 L HN 0.448 nan 8.230 nan 0.000 0.452 185 L N 4.915 125.957 121.223 -0.303 0.000 2.313 185 L HA 0.425 4.767 4.340 0.003 0.000 0.283 185 L C -0.159 176.447 176.870 -0.440 0.000 1.013 185 L CA -0.711 53.903 54.840 -0.376 0.000 0.816 185 L CB 1.348 43.069 42.059 -0.563 0.000 1.236 185 L HN 0.592 nan 8.230 nan 0.000 0.419 186 N N 2.392 120.985 118.700 -0.178 0.000 2.482 186 N HA 0.145 4.887 4.740 0.003 0.000 0.242 186 N C 0.325 175.879 175.510 0.075 0.000 1.100 186 N CA -0.163 52.858 53.050 -0.049 0.000 0.946 186 N CB 0.405 38.914 38.487 0.037 0.000 1.227 186 N HN 0.341 nan 8.380 nan 0.000 0.508 187 F N 2.161 122.167 119.950 0.093 0.000 2.456 187 F HA 0.237 4.765 4.527 0.002 0.000 0.298 187 F C 2.076 177.905 175.800 0.049 0.000 1.104 187 F CA 0.550 58.591 58.000 0.069 0.000 1.435 187 F CB -0.934 38.097 39.000 0.051 0.000 1.078 187 F HN 0.605 nan 8.300 nan 0.000 0.546 188 G N -0.031 108.910 108.800 0.236 0.000 2.569 188 G HA2 -0.305 3.657 3.960 0.003 0.000 0.259 188 G HA3 -0.305 3.657 3.960 0.003 0.000 0.259 188 G C 0.139 175.043 174.900 0.006 0.000 1.263 188 G CA -0.135 45.021 45.100 0.094 0.000 0.928 188 G HN 0.381 nan 8.290 nan 0.000 0.572 189 T N 0.771 115.332 114.554 0.012 0.000 2.928 189 T HA 0.574 4.926 4.350 0.003 0.000 0.305 189 T C 1.207 175.974 174.700 0.112 0.000 1.035 189 T CA 1.639 63.776 62.100 0.062 0.000 1.145 189 T CB 0.149 69.079 68.868 0.103 0.000 0.963 189 T HN 2.279 nan 8.240 nan 0.000 0.545 190 G N 3.372 112.269 108.800 0.161 0.000 3.019 190 G HA2 0.043 4.005 3.960 0.003 0.000 0.125 190 G HA3 0.043 4.005 3.960 0.003 0.000 0.125 190 G C 0.624 175.664 174.900 0.232 0.000 1.193 190 G CA 0.537 45.757 45.100 0.200 0.000 1.432 190 G HN 0.739 nan 8.290 nan 0.000 0.687 191 H N 1.257 120.413 119.070 0.143 0.000 2.319 191 H HA 0.353 4.911 4.556 0.003 0.000 0.297 191 H C 1.159 176.544 175.328 0.095 0.000 1.097 191 H CA 3.007 59.087 56.048 0.053 0.000 1.285 191 H CB -0.171 29.553 29.762 -0.064 0.000 1.368 191 H HN 0.700 nan 8.280 nan 0.000 0.495 192 A N -1.537 121.259 122.820 -0.041 0.000 2.470 192 A HA 0.523 4.844 4.320 0.003 0.000 0.271 192 A C 1.573 179.143 177.584 -0.022 0.000 1.269 192 A CA -0.019 51.957 52.037 -0.102 0.000 0.828 192 A CB 0.666 19.533 19.000 -0.221 0.000 1.374 192 A HN 0.302 nan 8.150 nan 0.000 0.454 193 S N -0.742 114.888 115.700 -0.118 0.000 2.399 193 S HA 0.190 4.661 4.470 0.003 0.000 0.231 193 S C 0.890 175.381 174.600 -0.181 0.000 1.022 193 S CA 1.380 59.514 58.200 -0.110 0.000 0.983 193 S CB -0.076 63.057 63.200 -0.113 0.000 0.803 193 S HN 1.509 nan 8.310 nan 0.000 0.480 194 G N 1.376 110.039 108.800 -0.229 0.000 2.564 194 G HA2 0.522 4.484 3.960 0.003 0.000 0.282 194 G HA3 0.522 4.484 3.960 0.003 0.000 0.282 194 G C -0.878 173.932 174.900 -0.150 0.000 1.469 194 G CA -0.647 44.084 45.100 -0.616 0.000 1.185 194 G HN -0.055 nan 8.290 nan 0.000 0.585 195 M N 2.421 121.997 119.600 -0.039 0.000 2.238 195 M HA 0.520 5.001 4.480 0.003 0.000 0.350 195 M C -0.289 176.092 176.300 0.134 0.000 1.138 195 M CA -0.830 54.529 55.300 0.099 0.000 1.040 195 M CB 1.228 33.932 32.600 0.173 0.000 1.639 195 M HN 0.261 nan 8.290 nan 0.000 0.451 196 L N 1.705 122.981 121.223 0.089 0.000 2.346 196 L HA 0.908 5.250 4.340 0.003 0.000 0.274 196 L C 0.615 177.429 176.870 -0.094 0.000 1.007 196 L CA -0.753 54.048 54.840 -0.064 0.000 0.818 196 L CB 2.045 44.127 42.059 0.039 0.000 1.284 196 L HN 0.791 nan 8.230 nan 0.000 0.424 197 G N 1.639 110.068 108.800 -0.618 0.000 2.644 197 G HA2 0.734 4.695 3.960 0.003 0.000 0.307 197 G HA3 0.734 4.695 3.960 0.003 0.000 0.307 197 G C -1.881 172.790 174.900 -0.382 0.000 1.250 197 G CA -0.479 44.337 45.100 -0.474 0.000 0.996 197 G HN 0.342 nan 8.290 nan 0.000 0.489 198 L N 0.433 121.383 121.223 -0.456 0.000 2.476 198 L HA 0.737 5.079 4.340 0.003 0.000 0.269 198 L C 0.004 176.692 176.870 -0.302 0.000 0.965 198 L CA -0.581 54.033 54.840 -0.376 0.000 0.845 198 L CB 1.638 43.428 42.059 -0.449 0.000 1.259 198 L HN 0.775 nan 8.230 nan 0.000 0.403 199 A N 4.863 127.574 122.820 -0.181 0.000 2.260 199 A HA 0.725 5.047 4.320 0.003 0.000 0.308 199 A C -0.955 176.616 177.584 -0.021 0.000 1.254 199 A CA -0.426 51.576 52.037 -0.059 0.000 0.874 199 A CB 0.739 19.797 19.000 0.095 0.000 1.153 199 A HN 0.489 nan 8.150 nan 0.000 0.527 200 V N 4.885 124.797 119.914 -0.003 0.000 2.349 200 V HA 0.296 4.418 4.120 0.003 0.000 0.284 200 V C 0.246 176.371 176.094 0.052 0.000 1.014 200 V CA -0.527 61.792 62.300 0.032 0.000 0.826 200 V CB 0.890 32.742 31.823 0.048 0.000 1.009 200 V HN 0.945 nan 8.190 nan 0.000 0.431 201 R N 4.553 125.076 120.500 0.038 0.000 2.390 201 R HA 0.675 5.016 4.340 0.003 0.000 0.291 201 R C -0.680 175.643 176.300 0.039 0.000 1.070 201 R CA -0.256 55.855 56.100 0.019 0.000 1.014 201 R CB 1.008 31.315 30.300 0.012 0.000 1.007 201 R HN 0.567 nan 8.270 nan 0.000 0.466 202 L N 1.055 122.293 121.223 0.025 0.000 2.267 202 L HA 0.363 4.704 4.340 0.003 0.000 0.264 202 L C 1.093 177.981 176.870 0.029 0.000 1.021 202 L CA -0.730 54.143 54.840 0.055 0.000 0.861 202 L CB 1.380 43.494 42.059 0.092 0.000 1.443 202 L HN 0.649 nan 8.230 nan 0.000 0.475 203 E N -0.428 119.799 120.200 0.044 0.000 2.256 203 E HA 0.046 4.397 4.350 0.003 0.000 0.198 203 E C 1.185 177.795 176.600 0.018 0.000 0.908 203 E CA 0.226 56.643 56.400 0.028 0.000 0.915 203 E CB 0.505 30.229 29.700 0.038 0.000 0.890 203 E HN 0.431 nan 8.360 nan 0.000 0.484 204 K N 1.122 121.539 120.400 0.028 0.000 2.459 204 K HA 0.020 4.342 4.320 0.003 0.000 0.193 204 K C 0.768 177.367 176.600 -0.002 0.000 1.030 204 K CA 0.410 56.705 56.287 0.014 0.000 1.026 204 K CB 0.248 32.761 32.500 0.020 0.000 0.809 204 K HN 0.201 nan 8.250 nan 0.000 0.504 205 Q N -1.617 118.174 119.800 -0.015 0.000 2.522 205 Q HA 0.231 4.572 4.340 0.003 0.000 0.285 205 Q C -2.840 173.099 176.000 -0.103 0.000 0.982 205 Q CA -1.799 53.963 55.803 -0.067 0.000 0.805 205 Q CB 1.648 30.334 28.738 -0.087 0.000 1.457 205 Q HN -0.292 nan 8.270 nan 0.000 0.394 206 P HA -0.034 nan 4.420 nan 0.000 0.215 206 P C 0.361 177.561 177.300 -0.167 0.000 1.153 206 P CA 2.251 65.268 63.100 -0.139 0.000 0.853 206 P CB 0.006 31.616 31.700 -0.150 0.000 0.788 207 G N -2.763 105.844 108.800 -0.322 0.000 2.293 207 G HA2 0.166 4.128 3.960 0.003 0.000 0.282 207 G HA3 0.166 4.128 3.960 0.003 0.000 0.282 207 G C -1.644 172.866 174.900 -0.651 0.000 1.299 207 G CA -0.978 43.912 45.100 -0.350 0.000 1.018 207 G HN 0.028 nan 8.290 nan 0.000 0.478 208 F N -0.824 119.046 119.950 -0.134 0.000 2.599 208 F HA 0.765 5.294 4.527 0.003 0.000 0.311 208 F C -0.225 175.457 175.800 -0.198 0.000 1.076 208 F CA -0.872 57.005 58.000 -0.205 0.000 0.937 208 F CB 2.307 41.137 39.000 -0.283 0.000 1.282 208 F HN 0.505 nan 8.300 nan 0.000 0.460 209 L N 3.817 125.016 121.223 -0.041 0.000 2.319 209 L HA 0.592 4.934 4.340 0.003 0.000 0.281 209 L C -1.403 175.320 176.870 -0.244 0.000 1.005 209 L CA -0.472 54.295 54.840 -0.122 0.000 0.828 209 L CB 1.036 43.057 42.059 -0.064 0.000 1.227 209 L HN 0.469 nan 8.230 nan 0.000 0.415 210 L N 6.157 127.154 121.223 -0.378 0.000 2.265 210 L HA 0.412 4.754 4.340 0.003 0.000 0.288 210 L C 0.909 177.605 176.870 -0.290 0.000 1.058 210 L CA -0.497 54.020 54.840 -0.537 0.000 0.809 210 L CB 1.309 42.749 42.059 -1.031 0.000 1.179 210 L HN 0.661 nan 8.230 nan 0.000 0.429 211 V N -0.871 119.012 119.914 -0.053 0.000 3.485 211 V HA 0.182 4.304 4.120 0.003 0.000 0.280 211 V C 0.995 177.238 176.094 0.248 0.000 1.495 211 V CA 0.508 62.924 62.300 0.193 0.000 1.018 211 V CB 0.623 32.494 31.823 0.080 0.000 0.818 211 V HN 0.971 nan 8.190 nan 0.000 0.436 212 S N 1.801 117.653 115.700 0.253 0.000 3.736 212 S HA -0.354 4.118 4.470 0.003 0.000 0.627 212 S C 0.782 175.428 174.600 0.077 0.000 2.426 212 S CA 1.855 60.191 58.200 0.227 0.000 4.022 212 S CB -1.650 61.690 63.200 0.234 0.000 0.237 212 S HN 0.734 nan 8.310 nan 0.000 0.967 213 D N 1.629 121.951 120.400 -0.130 0.000 2.378 213 D HA 0.338 4.979 4.640 0.003 0.000 0.227 213 D C 1.678 177.739 176.300 -0.398 0.000 1.012 213 D CA 0.975 54.749 54.000 -0.376 0.000 0.905 213 D CB -0.789 39.441 40.800 -0.950 0.000 0.895 213 D HN 0.670 nan 8.370 nan 0.000 0.532 214 A N -0.483 122.249 122.820 -0.146 0.000 2.070 214 A HA -0.077 4.245 4.320 0.003 0.000 0.220 214 A C 1.169 178.701 177.584 -0.088 0.000 1.159 214 A CA 0.525 52.505 52.037 -0.094 0.000 0.656 214 A CB 0.029 18.951 19.000 -0.129 0.000 0.800 214 A HN 0.365 nan 8.150 nan 0.000 0.453 215 C N -1.606 117.707 119.300 0.022 0.000 2.982 215 C HA 0.542 5.003 4.460 0.003 0.000 0.372 215 C C 0.683 175.826 174.990 0.254 0.000 1.061 215 C CA -1.144 57.956 59.018 0.137 0.000 1.309 215 C CB -0.902 26.966 27.740 0.213 0.000 1.766 215 C HN 0.479 nan 8.230 nan 0.000 0.504 216 Y N 2.927 123.315 120.300 0.148 0.000 2.145 216 Y HA 0.065 4.616 4.550 0.002 0.000 0.286 216 Y C 1.959 177.906 175.900 0.079 0.000 1.145 216 Y CA 2.096 60.285 58.100 0.148 0.000 1.148 216 Y CB -0.237 38.326 38.460 0.172 0.000 0.981 216 Y HN 0.790 nan 8.280 nan 0.000 0.507 217 T N -5.295 109.268 114.554 0.015 0.000 2.816 217 T HA 0.662 5.014 4.350 0.003 0.000 0.299 217 T C 0.869 175.030 174.700 -0.899 0.000 1.230 217 T CA -0.415 61.509 62.100 -0.293 0.000 1.007 217 T CB 1.354 70.196 68.868 -0.043 0.000 1.289 217 T HN -0.006 nan 8.240 nan 0.000 0.508 218 A N 0.650 122.927 122.820 -0.905 0.000 2.019 218 A HA 0.078 4.399 4.320 0.003 0.000 0.219 218 A C 2.199 179.667 177.584 -0.194 0.000 1.164 218 A CA 2.257 53.912 52.037 -0.636 0.000 0.644 218 A CB -1.635 17.309 19.000 -0.092 0.000 0.805 218 A HN 0.927 nan 8.150 nan 0.000 0.449 219 T N 0.795 115.277 114.554 -0.121 0.000 2.777 219 T HA -0.125 4.227 4.350 0.003 0.000 0.266 219 T C 1.799 176.505 174.700 0.010 0.000 1.040 219 T CA 1.386 63.476 62.100 -0.017 0.000 1.141 219 T CB -0.377 68.500 68.868 0.015 0.000 0.868 219 T HN 0.572 nan 8.240 nan 0.000 0.444 220 N N 0.374 119.078 118.700 0.007 0.000 2.188 220 N HA -0.092 4.650 4.740 0.003 0.000 0.184 220 N C 1.678 177.250 175.510 0.103 0.000 1.018 220 N CA 0.995 54.099 53.050 0.091 0.000 0.858 220 N CB -0.353 38.231 38.487 0.162 0.000 0.989 220 N HN 0.379 nan 8.380 nan 0.000 0.426 221 Y N 1.685 121.904 120.300 -0.136 0.000 2.242 221 Y HA -0.072 4.480 4.550 0.002 0.000 0.291 221 Y C 1.777 177.670 175.900 -0.011 0.000 1.137 221 Y CA 1.131 59.197 58.100 -0.058 0.000 1.181 221 Y CB -0.610 37.825 38.460 -0.042 0.000 0.989 221 Y HN 0.196 nan 8.280 nan 0.000 0.527 222 G N -0.035 108.786 108.800 0.035 0.000 2.582 222 G HA2 -0.330 3.632 3.960 0.003 0.000 0.288 222 G HA3 -0.330 3.632 3.960 0.003 0.000 0.288 222 G C -2.082 172.765 174.900 -0.090 0.000 1.247 222 G CA -0.299 44.784 45.100 -0.028 0.000 0.972 222 G HN 0.338 nan 8.290 nan 0.000 0.557 223 P HA 0.326 nan 4.420 nan 0.000 0.267 223 P C -1.814 175.469 177.300 -0.030 0.000 1.200 223 P CA -0.389 62.663 63.100 -0.079 0.000 0.772 223 P CB 0.187 31.846 31.700 -0.068 0.000 0.855 224 P HA 0.335 nan 4.420 nan 0.000 0.281 224 P C -0.980 176.306 177.300 -0.023 0.000 1.249 224 P CA -0.642 62.441 63.100 -0.027 0.000 0.810 224 P CB 0.798 32.493 31.700 -0.008 0.000 1.008 225 A N 3.266 126.065 122.820 -0.035 0.000 2.498 225 A HA 0.254 4.575 4.320 0.003 0.000 0.239 225 A C 0.240 177.854 177.584 0.049 0.000 1.068 225 A CA -0.047 51.987 52.037 -0.004 0.000 0.766 225 A CB -0.201 18.787 19.000 -0.019 0.000 1.003 225 A HN 0.528 nan 8.150 nan 0.000 0.497 226 R N 1.882 122.435 120.500 0.088 0.000 2.513 226 R HA 0.327 4.668 4.340 0.003 0.000 0.301 226 R C -0.618 175.773 176.300 0.151 0.000 0.968 226 R CA -0.672 55.487 56.100 0.097 0.000 0.872 226 R CB 2.090 32.434 30.300 0.074 0.000 1.177 226 R HN 0.810 nan 8.270 nan 0.000 0.444 227 R N 1.173 121.747 120.500 0.122 0.000 2.643 227 R HA 0.221 4.563 4.340 0.003 0.000 0.270 227 R C 0.289 176.585 176.300 -0.007 0.000 1.061 227 R CA -0.016 56.116 56.100 0.054 0.000 1.107 227 R CB 0.758 31.034 30.300 -0.040 0.000 0.999 227 R HN 0.606 nan 8.270 nan 0.000 0.460 228 A N 1.743 124.485 122.820 -0.131 0.000 2.327 228 A HA 0.440 4.761 4.320 0.003 0.000 0.255 228 A C 0.581 178.156 177.584 -0.015 0.000 1.099 228 A CA 0.009 52.051 52.037 0.010 0.000 0.801 228 A CB 0.261 19.225 19.000 -0.059 0.000 1.062 228 A HN 0.771 nan 8.150 nan 0.000 0.496 229 G N -1.685 107.194 108.800 0.133 0.000 2.653 229 G HA2 0.522 4.484 3.960 0.003 0.000 0.265 229 G HA3 0.522 4.484 3.960 0.003 0.000 0.265 229 G C 0.536 175.534 174.900 0.163 0.000 1.237 229 G CA 0.256 45.433 45.100 0.128 0.000 0.946 229 G HN 2.316 nan 8.290 nan 0.000 0.522 230 V N -2.815 117.199 119.914 0.166 0.000 5.562 230 V HA -0.195 3.926 4.120 0.003 0.000 0.232 230 V C -0.114 176.013 176.094 0.055 0.000 0.694 230 V CA 0.565 62.948 62.300 0.139 0.000 0.574 230 V CB -2.384 29.561 31.823 0.203 0.000 0.230 230 V HN 0.505 nan 8.190 nan 0.000 0.568 231 L N 1.873 123.089 121.223 -0.012 0.000 2.307 231 L HA 0.493 4.834 4.340 0.003 0.000 0.282 231 L C 1.788 178.665 176.870 0.012 0.000 1.051 231 L CA -0.157 54.647 54.840 -0.060 0.000 0.804 231 L CB 1.303 43.248 42.059 -0.191 0.000 1.197 231 L HN 0.584 nan 8.230 nan 0.000 0.431 232 H N 1.882 120.917 119.070 -0.059 0.000 2.299 232 H HA -0.087 4.470 4.556 0.002 0.000 0.302 232 H C -0.166 175.169 175.328 0.013 0.000 1.078 232 H CA 1.380 57.426 56.048 -0.004 0.000 1.323 232 H CB 0.710 30.479 29.762 0.012 0.000 1.381 232 H HN 0.621 nan 8.280 nan 0.000 0.498 233 D N 0.140 120.482 120.400 -0.098 0.000 2.358 233 D HA 0.064 4.705 4.640 0.003 0.000 0.253 233 D C 0.924 177.232 176.300 0.013 0.000 1.288 233 D CA -0.030 53.888 54.000 -0.137 0.000 0.950 233 D CB 1.264 42.005 40.800 -0.099 0.000 1.197 233 D HN 0.383 nan 8.370 nan 0.000 0.550 234 T N 1.219 115.770 114.554 -0.006 0.000 2.821 234 T HA -0.105 4.247 4.350 0.003 0.000 0.267 234 T C 2.083 176.849 174.700 0.110 0.000 1.046 234 T CA 0.398 62.528 62.100 0.050 0.000 1.139 234 T CB 0.062 68.930 68.868 0.001 0.000 0.871 234 T HN 0.337 nan 8.240 nan 0.000 0.454 235 I N 2.563 123.165 120.570 0.054 0.000 2.142 235 I HA -0.036 4.135 4.170 0.003 0.000 0.240 235 I C 3.026 179.179 176.117 0.060 0.000 1.078 235 I CA 1.654 62.984 61.300 0.049 0.000 1.343 235 I CB -1.925 36.087 38.000 0.020 0.000 1.046 235 I HN 0.444 nan 8.210 nan 0.000 0.405 236 G N -0.241 108.596 108.800 0.063 0.000 2.440 236 G HA2 -0.344 3.617 3.960 0.003 0.000 0.218 236 G HA3 -0.344 3.617 3.960 0.003 0.000 0.218 236 G C 1.792 176.739 174.900 0.078 0.000 1.154 236 G CA 0.956 46.096 45.100 0.066 0.000 0.767 236 G HN 0.423 nan 8.290 nan 0.000 0.552 237 Y N 1.737 122.036 120.300 -0.001 0.000 2.145 237 Y HA -0.144 4.408 4.550 0.004 0.000 0.286 237 Y C 2.448 178.335 175.900 -0.021 0.000 1.145 237 Y CA 2.130 60.224 58.100 -0.011 0.000 1.148 237 Y CB -0.124 38.335 38.460 -0.002 0.000 0.981 237 Y HN 0.182 nan 8.280 nan 0.000 0.507 238 D N -0.034 120.407 120.400 0.068 0.000 2.097 238 D HA -0.155 4.487 4.640 0.003 0.000 0.195 238 D C 2.258 178.496 176.300 -0.103 0.000 0.989 238 D CA 1.564 55.544 54.000 -0.034 0.000 0.827 238 D CB -0.283 40.557 40.800 0.067 0.000 0.966 238 D HN 0.407 nan 8.370 nan 0.000 0.456 239 R N -0.044 120.425 120.500 -0.051 0.000 2.096 239 R HA -0.041 4.300 4.340 0.003 0.000 0.235 239 R C 2.258 178.520 176.300 -0.063 0.000 1.127 239 R CA 1.265 57.342 56.100 -0.039 0.000 0.968 239 R CB -0.417 29.876 30.300 -0.012 0.000 0.861 239 R HN 0.141 nan 8.270 nan 0.000 0.440 240 T N 0.795 115.270 114.554 -0.131 0.000 2.737 240 T HA -0.087 4.265 4.350 0.003 0.000 0.265 240 T C 2.030 176.544 174.700 -0.309 0.000 1.038 240 T CA 1.257 63.224 62.100 -0.221 0.000 1.144 240 T CB -0.147 68.552 68.868 -0.282 0.000 0.866 240 T HN -0.017 nan 8.240 nan 0.000 0.434 241 V N 1.726 121.421 119.914 -0.365 0.000 2.287 241 V HA -0.206 3.916 4.120 0.003 0.000 0.248 241 V C 2.704 178.726 176.094 -0.120 0.000 1.053 241 V CA 1.993 64.133 62.300 -0.267 0.000 1.027 241 V CB -0.905 30.711 31.823 -0.346 0.000 0.646 241 V HN 0.449 nan 8.190 nan 0.000 0.447 242 S N -0.941 114.698 115.700 -0.102 0.000 2.370 242 S HA -0.281 4.191 4.470 0.003 0.000 0.226 242 S C 1.978 176.591 174.600 0.023 0.000 1.033 242 S CA 1.970 60.145 58.200 -0.041 0.000 1.011 242 S CB -0.495 62.691 63.200 -0.023 0.000 0.852 242 S HN 0.822 nan 8.310 nan 0.000 0.457 243 H N 1.397 120.428 119.070 -0.065 0.000 2.389 243 H HA 0.113 4.671 4.556 0.003 0.000 0.299 243 H C 1.799 177.142 175.328 0.026 0.000 1.081 243 H CA 1.390 57.434 56.048 -0.007 0.000 1.345 243 H CB -0.464 29.291 29.762 -0.013 0.000 1.393 243 H HN 0.346 nan 8.280 nan 0.000 0.520 244 I N 0.059 120.511 120.570 -0.196 0.000 2.163 244 I HA -0.301 3.870 4.170 0.003 0.000 0.243 244 I C 2.840 178.981 176.117 0.041 0.000 1.085 244 I CA 1.750 62.954 61.300 -0.161 0.000 1.347 244 I CB -0.341 37.555 38.000 -0.174 0.000 1.044 244 I HN 0.272 nan 8.210 nan 0.000 0.408 245 R N 0.497 121.061 120.500 0.107 0.000 2.075 245 R HA -0.213 4.128 4.340 0.003 0.000 0.232 245 R C 2.434 178.776 176.300 0.071 0.000 1.126 245 R CA 1.440 57.629 56.100 0.148 0.000 0.963 245 R CB -0.268 30.014 30.300 -0.031 0.000 0.858 245 R HN 0.319 nan 8.270 nan 0.000 0.435 246 Q N -0.100 119.719 119.800 0.033 0.000 2.046 246 Q HA -0.222 4.119 4.340 0.003 0.000 0.200 246 Q C 1.800 177.809 176.000 0.015 0.000 0.975 246 Q CA 1.739 57.558 55.803 0.027 0.000 0.836 246 Q CB -0.489 28.282 28.738 0.055 0.000 0.896 246 Q HN 0.480 nan 8.270 nan 0.000 0.428 247 Y N 0.737 120.954 120.300 -0.139 0.000 2.128 247 Y HA -0.220 4.332 4.550 0.003 0.000 0.284 247 Y C 2.192 178.043 175.900 -0.082 0.000 1.154 247 Y CA 2.262 60.275 58.100 -0.144 0.000 1.149 247 Y CB -0.519 37.765 38.460 -0.293 0.000 0.976 247 Y HN 0.195 nan 8.280 nan 0.000 0.505 248 A N 0.036 122.960 122.820 0.174 0.000 1.873 248 A HA -0.165 4.156 4.320 0.003 0.000 0.215 248 A C 2.100 179.683 177.584 -0.002 0.000 1.186 248 A CA 1.774 53.869 52.037 0.096 0.000 0.616 248 A CB -0.757 18.291 19.000 0.081 0.000 0.823 248 A HN 0.597 nan 8.150 nan 0.000 0.442 249 E N 0.302 120.512 120.200 0.017 0.000 2.153 249 E HA -0.144 4.207 4.350 0.003 0.000 0.194 249 E C 2.239 178.812 176.600 -0.046 0.000 0.988 249 E CA 1.364 57.762 56.400 -0.004 0.000 0.811 249 E CB -0.161 29.549 29.700 0.017 0.000 0.746 249 E HN 0.786 nan 8.360 nan 0.000 0.466 250 S N 0.360 116.014 115.700 -0.077 0.000 2.481 250 S HA -0.043 4.429 4.470 0.003 0.000 0.231 250 S C 1.639 176.159 174.600 -0.134 0.000 0.996 250 S CA 0.480 58.618 58.200 -0.103 0.000 0.942 250 S CB 0.025 63.153 63.200 -0.120 0.000 0.768 250 S HN 0.142 nan 8.310 nan 0.000 0.520 251 R N 0.429 120.834 120.500 -0.159 0.000 2.472 251 R HA 0.351 4.692 4.340 0.003 0.000 0.279 251 R C 0.072 176.305 176.300 -0.111 0.000 0.953 251 R CA 0.377 56.384 56.100 -0.155 0.000 1.088 251 R CB 0.236 30.402 30.300 -0.223 0.000 1.197 251 R HN 0.317 nan 8.270 nan 0.000 0.536 252 S N 0.900 116.545 115.700 -0.091 0.000 3.473 252 S HA -0.152 4.319 4.470 0.003 0.000 0.339 252 S C 0.215 174.739 174.600 -0.126 0.000 1.148 252 S CA 0.560 58.706 58.200 -0.090 0.000 0.969 252 S CB -1.424 61.725 63.200 -0.086 0.000 0.936 252 S HN 0.339 nan 8.310 nan 0.000 0.530 253 L N 1.218 122.371 121.223 -0.117 0.000 2.371 253 L HA 0.297 4.639 4.340 0.003 0.000 0.272 253 L C 0.900 177.665 176.870 -0.176 0.000 1.124 253 L CA -0.155 54.589 54.840 -0.160 0.000 0.816 253 L CB 0.637 42.654 42.059 -0.070 0.000 1.129 253 L HN 0.058 nan 8.230 nan 0.000 0.448 254 T N 2.220 116.600 114.554 -0.289 0.000 2.780 254 T HA 0.242 4.593 4.350 0.003 0.000 0.294 254 T C 0.094 174.684 174.700 -0.184 0.000 0.949 254 T CA -0.453 61.514 62.100 -0.223 0.000 1.074 254 T CB 1.136 69.847 68.868 -0.261 0.000 0.910 254 T HN 0.209 nan 8.240 nan 0.000 0.501 255 V N 5.503 125.220 119.914 -0.328 0.000 2.470 255 V HA 0.144 4.266 4.120 0.003 0.000 0.276 255 V C -0.016 175.594 176.094 -0.806 0.000 1.040 255 V CA -0.597 61.366 62.300 -0.561 0.000 1.008 255 V CB 0.376 31.713 31.823 -0.809 0.000 0.990 255 V HN 0.561 nan 8.190 nan 0.000 0.477 256 L N 6.783 127.664 121.223 -0.571 0.000 2.257 256 L HA 0.518 4.860 4.340 0.003 0.000 0.290 256 L C -0.096 176.523 176.870 -0.420 0.000 1.044 256 L CA -0.031 54.509 54.840 -0.499 0.000 0.810 256 L CB 0.540 42.344 42.059 -0.426 0.000 1.193 256 L HN 0.382 nan 8.230 nan 0.000 0.425 257 F N 0.833 120.769 119.950 -0.024 0.000 2.378 257 F HA 0.395 4.923 4.527 0.003 0.000 0.319 257 F C 1.667 177.497 175.800 0.050 0.000 1.155 257 F CA -0.035 57.969 58.000 0.008 0.000 1.157 257 F CB 0.346 39.369 39.000 0.038 0.000 1.252 257 F HN 0.585 nan 8.300 nan 0.000 0.550 258 G N -0.628 108.331 108.800 0.265 0.000 2.418 258 G HA2 -0.146 3.815 3.960 0.003 0.000 0.217 258 G HA3 -0.146 3.815 3.960 0.003 0.000 0.217 258 G C 0.469 175.181 174.900 -0.313 0.000 1.158 258 G CA 0.750 45.852 45.100 0.004 0.000 0.771 258 G HN 0.621 nan 8.290 nan 0.000 0.545 259 H N -0.372 118.847 119.070 0.248 0.000 2.946 259 H HA 0.182 4.740 4.556 0.003 0.000 0.217 259 H C -1.447 173.929 175.328 0.080 0.000 1.393 259 H CA -0.711 55.384 56.048 0.079 0.000 1.306 259 H CB 0.445 30.177 29.762 -0.050 0.000 2.062 259 H HN 0.229 nan 8.280 nan 0.000 0.520 260 D N 1.711 122.250 120.400 0.232 0.000 2.454 260 D HA 0.087 4.729 4.640 0.003 0.000 0.225 260 D C 1.400 177.840 176.300 0.234 0.000 1.081 260 D CA -0.360 53.776 54.000 0.227 0.000 0.864 260 D CB 1.224 42.213 40.800 0.316 0.000 1.040 260 D HN 0.327 nan 8.370 nan 0.000 0.517 261 R N 3.143 123.747 120.500 0.173 0.000 2.083 261 R HA -0.207 4.135 4.340 0.003 0.000 0.237 261 R C 0.987 177.416 176.300 0.215 0.000 1.137 261 R CA 1.587 57.797 56.100 0.184 0.000 0.951 261 R CB 0.242 30.613 30.300 0.118 0.000 0.851 261 R HN 0.278 nan 8.270 nan 0.000 0.434 262 E N 0.434 120.739 120.200 0.174 0.000 2.047 262 E HA -0.211 4.141 4.350 0.003 0.000 0.191 262 E C 1.956 178.665 176.600 0.182 0.000 0.987 262 E CA 1.488 57.980 56.400 0.154 0.000 0.799 262 E CB -0.134 29.641 29.700 0.125 0.000 0.752 262 E HN 0.424 nan 8.360 nan 0.000 0.449 263 Q N -0.853 119.086 119.800 0.232 0.000 2.050 263 Q HA -0.190 4.152 4.340 0.003 0.000 0.202 263 Q C 1.981 178.134 176.000 0.256 0.000 0.980 263 Q CA 1.383 57.335 55.803 0.248 0.000 0.840 263 Q CB -0.250 28.685 28.738 0.330 0.000 0.898 263 Q HN 0.311 nan 8.270 nan 0.000 0.424 264 F N 0.688 120.721 119.950 0.139 0.000 2.171 264 F HA -0.100 4.429 4.527 0.004 0.000 0.300 264 F C 2.094 177.954 175.800 0.100 0.000 1.090 264 F CA 1.282 59.356 58.000 0.123 0.000 1.293 264 F CB -0.585 38.491 39.000 0.127 0.000 1.013 264 F HN 0.174 nan 8.300 nan 0.000 0.486 265 A N -0.545 122.370 122.820 0.158 0.000 1.978 265 A HA -0.221 4.100 4.320 0.003 0.000 0.220 265 A C 2.331 179.913 177.584 -0.004 0.000 1.170 265 A CA 2.039 54.105 52.037 0.049 0.000 0.636 265 A CB -1.327 17.728 19.000 0.092 0.000 0.810 265 A HN 0.478 nan 8.150 nan 0.000 0.448 266 S N -0.862 114.859 115.700 0.035 0.000 2.515 266 S HA 0.177 4.649 4.470 0.003 0.000 0.231 266 S C 0.608 175.227 174.600 0.032 0.000 0.987 266 S CA -0.101 58.123 58.200 0.041 0.000 0.936 266 S CB -0.591 62.657 63.200 0.080 0.000 0.766 266 S HN 0.374 nan 8.310 nan 0.000 0.528 267 L N 1.818 123.020 121.223 -0.036 0.000 2.350 267 L HA 0.446 4.788 4.340 0.003 0.000 0.275 267 L C 0.069 176.917 176.870 -0.037 0.000 1.099 267 L CA -0.742 54.101 54.840 0.004 0.000 0.808 267 L CB 0.916 42.910 42.059 -0.108 0.000 1.149 267 L HN 0.191 nan 8.230 nan 0.000 0.442 268 I N 4.088 124.703 120.570 0.075 0.000 2.517 268 I HA 0.029 4.200 4.170 0.003 0.000 0.285 268 I C 0.321 176.415 176.117 -0.039 0.000 1.106 268 I CA -0.181 61.074 61.300 -0.076 0.000 1.402 268 I CB 0.232 38.051 38.000 -0.302 0.000 1.399 268 I HN 0.479 nan 8.210 nan 0.000 0.535 269 K N 4.210 124.564 120.400 -0.075 0.000 2.090 269 K HA 0.205 4.526 4.320 0.003 0.000 0.250 269 K C 1.206 177.839 176.600 0.054 0.000 1.004 269 K CA -0.337 55.929 56.287 -0.035 0.000 0.919 269 K CB 0.865 33.326 32.500 -0.064 0.000 1.045 269 K HN 0.662 nan 8.250 nan 0.000 0.471 270 S N -0.564 115.214 115.700 0.130 0.000 2.440 270 S HA -0.172 4.299 4.470 0.003 0.000 0.238 270 S C 1.558 176.275 174.600 0.196 0.000 1.010 270 S CA 1.845 60.202 58.200 0.262 0.000 0.972 270 S CB -0.785 62.565 63.200 0.249 0.000 0.774 270 S HN 0.705 nan 8.310 nan 0.000 0.501 271 T N -1.646 112.969 114.554 0.102 0.000 3.055 271 T HA 0.084 4.436 4.350 0.003 0.000 0.265 271 T C 0.973 175.707 174.700 0.058 0.000 1.111 271 T CA 0.924 63.066 62.100 0.071 0.000 1.118 271 T CB -0.145 68.747 68.868 0.040 0.000 0.909 271 T HN 0.356 nan 8.240 nan 0.000 0.501 272 D N 0.428 120.854 120.400 0.042 0.000 2.469 272 D HA 0.380 5.022 4.640 0.003 0.000 0.240 272 D C 1.183 177.463 176.300 -0.033 0.000 1.087 272 D CA 0.776 54.773 54.000 -0.005 0.000 0.876 272 D CB 1.258 42.033 40.800 -0.041 0.000 1.160 272 D HN 0.587 nan 8.370 nan 0.000 0.497 273 G N 0.154 108.946 108.800 -0.013 0.000 2.399 273 G HA2 0.394 4.355 3.960 0.003 0.000 0.256 273 G HA3 0.394 4.355 3.960 0.003 0.000 0.256 273 G C -1.763 173.072 174.900 -0.109 0.000 1.236 273 G CA -0.410 44.621 45.100 -0.115 0.000 0.914 273 G HN 0.113 nan 8.290 nan 0.000 0.482 274 F N -2.471 117.217 119.950 -0.436 0.000 2.877 274 F HA 0.836 5.364 4.527 0.003 0.000 0.319 274 F C -2.003 173.456 175.800 -0.568 0.000 1.174 274 F CA -2.018 55.607 58.000 -0.624 0.000 0.903 274 F CB 0.961 39.215 39.000 -1.243 0.000 1.357 274 F HN 0.543 nan 8.300 nan 0.000 0.472 275 Y N 0.590 120.875 120.300 -0.026 0.000 2.429 275 Y HA 0.696 5.248 4.550 0.003 0.000 0.342 275 Y C -0.054 175.945 175.900 0.165 0.000 1.004 275 Y CA -0.623 57.509 58.100 0.053 0.000 1.075 275 Y CB 2.054 40.618 38.460 0.174 0.000 1.214 275 Y HN 0.714 nan 8.280 nan 0.000 0.455 276 E N 0.000 120.359 120.200 0.265 0.000 2.725 276 E HA 0.000 4.352 4.350 0.003 0.000 0.291 276 E CA 0.000 56.526 56.400 0.210 0.000 0.976 276 E CB 0.000 29.804 29.700 0.174 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440