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 1ryz_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.626 174.600 0.044 0.000 1.055 4 S CA 0.000 58.221 58.200 0.035 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 D N 1.301 121.722 120.400 0.035 0.000 2.380 5 D HA 0.262 4.902 4.640 0.001 0.000 0.212 5 D C 0.395 176.732 176.300 0.060 0.000 1.021 5 D CA 1.468 55.491 54.000 0.040 0.000 0.884 5 D CB 1.514 42.329 40.800 0.025 0.000 1.001 5 D HN 0.481 nan 8.370 nan 0.000 0.506 6 V N -0.190 119.763 119.914 0.066 0.000 2.419 6 V HA 0.317 4.437 4.120 0.001 0.000 0.287 6 V C 1.062 177.247 176.094 0.152 0.000 1.017 6 V CA -1.051 61.311 62.300 0.104 0.000 0.844 6 V CB 1.005 32.865 31.823 0.062 0.000 1.011 6 V HN -0.107 nan 8.190 nan 0.000 0.429 7 F N 4.049 124.030 119.950 0.051 0.000 2.077 7 F HA -0.306 4.222 4.527 0.001 0.000 0.292 7 F C 2.088 177.909 175.800 0.035 0.000 1.120 7 F CA 3.124 61.152 58.000 0.047 0.000 1.246 7 F CB -0.527 38.524 39.000 0.084 0.000 0.941 7 F HN 0.799 nan 8.300 nan 0.000 0.514 8 H N -0.527 118.440 119.070 -0.173 0.000 2.357 8 H HA 0.007 4.564 4.556 0.001 0.000 0.301 8 H C 2.193 177.441 175.328 -0.134 0.000 1.082 8 H CA 1.971 57.889 56.048 -0.217 0.000 1.342 8 H CB -0.425 29.368 29.762 0.052 0.000 1.389 8 H HN 0.323 nan 8.280 nan 0.000 0.511 9 L N -1.778 119.455 121.223 0.017 0.000 2.375 9 L HA 0.185 4.526 4.340 0.001 0.000 0.215 9 L C 2.044 178.745 176.870 -0.281 0.000 1.108 9 L CA 0.695 55.486 54.840 -0.081 0.000 0.830 9 L CB -0.083 41.957 42.059 -0.032 0.000 0.959 9 L HN 0.585 nan 8.230 nan 0.000 0.457 10 G N 0.612 109.263 108.800 -0.248 0.000 2.498 10 G HA2 -0.301 3.659 3.960 0.001 0.000 0.229 10 G HA3 -0.301 3.659 3.960 0.001 0.000 0.229 10 G C 0.469 175.317 174.900 -0.087 0.000 1.156 10 G CA -0.003 44.965 45.100 -0.221 0.000 0.680 10 G HN 0.166 nan 8.290 nan 0.000 0.512 11 L N 2.291 123.473 121.223 -0.069 0.000 2.714 11 L HA 0.129 4.470 4.340 0.001 0.000 0.301 11 L C 0.680 177.542 176.870 -0.013 0.000 1.248 11 L CA 1.200 56.022 54.840 -0.030 0.000 0.885 11 L CB 0.035 42.083 42.059 -0.017 0.000 1.143 11 L HN 0.400 nan 8.230 nan 0.000 0.500 12 T N 2.966 117.515 114.554 -0.009 0.000 2.824 12 T HA 0.128 4.478 4.350 0.001 0.000 0.280 12 T C 0.879 175.579 174.700 -0.000 0.000 0.995 12 T CA -0.911 61.188 62.100 -0.001 0.000 1.009 12 T CB 2.028 70.894 68.868 -0.002 0.000 0.955 12 T HN 0.551 nan 8.240 nan 0.000 0.452 13 K N 1.838 122.241 120.400 0.004 0.000 2.293 13 K HA -0.204 4.117 4.320 0.001 0.000 0.204 13 K C 1.538 178.138 176.600 -0.001 0.000 1.045 13 K CA 1.323 57.612 56.287 0.003 0.000 0.933 13 K CB -0.035 32.469 32.500 0.006 0.000 0.736 13 K HN 0.486 nan 8.250 nan 0.000 0.463 14 N N 0.610 119.309 118.700 -0.002 0.000 2.383 14 N HA -0.052 4.689 4.740 0.001 0.000 0.192 14 N C -0.089 175.417 175.510 -0.008 0.000 1.141 14 N CA 0.598 53.646 53.050 -0.004 0.000 0.851 14 N CB 0.340 38.825 38.487 -0.003 0.000 0.976 14 N HN 0.176 nan 8.380 nan 0.000 0.465 15 D N -0.829 119.566 120.400 -0.009 0.000 2.392 15 D HA 0.081 4.722 4.640 0.001 0.000 0.206 15 D C 1.457 177.750 176.300 -0.011 0.000 1.046 15 D CA 0.351 54.343 54.000 -0.013 0.000 0.865 15 D CB 0.254 41.044 40.800 -0.018 0.000 0.969 15 D HN 0.358 nan 8.370 nan 0.000 0.509 16 L N -0.391 120.827 121.223 -0.009 0.000 2.408 16 L HA 0.148 4.489 4.340 0.001 0.000 0.215 16 L C -0.188 176.676 176.870 -0.010 0.000 1.081 16 L CA -0.112 54.722 54.840 -0.010 0.000 0.840 16 L CB -0.401 41.648 42.059 -0.015 0.000 1.002 16 L HN -0.219 nan 8.230 nan 0.000 0.468 17 Q N 1.135 120.930 119.800 -0.009 0.000 2.391 17 Q HA -0.205 4.136 4.340 0.001 0.000 0.351 17 Q C 1.160 177.153 176.000 -0.011 0.000 1.308 17 Q CA 0.945 56.743 55.803 -0.008 0.000 1.007 17 Q CB -1.971 26.764 28.738 -0.006 0.000 1.115 17 Q HN 0.719 nan 8.270 nan 0.000 0.302 18 G N -0.156 108.637 108.800 -0.012 0.000 2.291 18 G HA2 -0.262 3.699 3.960 0.001 0.000 0.287 18 G HA3 -0.262 3.699 3.960 0.001 0.000 0.287 18 G C 0.578 175.463 174.900 -0.025 0.000 0.998 18 G CA 1.203 46.293 45.100 -0.016 0.000 0.728 18 G HN 1.353 nan 8.290 nan 0.000 0.519 19 A N -1.328 121.474 122.820 -0.030 0.000 2.346 19 A HA 0.684 5.005 4.320 0.001 0.000 0.252 19 A C 0.985 178.528 177.584 -0.068 0.000 1.089 19 A CA 0.887 52.897 52.037 -0.045 0.000 0.797 19 A CB 0.365 19.339 19.000 -0.043 0.000 1.047 19 A HN 0.602 nan 8.150 nan 0.000 0.494 20 Q N -0.907 118.836 119.800 -0.094 0.000 1.985 20 Q HA 0.304 4.644 4.340 0.001 0.000 0.199 20 Q C -1.219 174.656 176.000 -0.208 0.000 0.776 20 Q CA -0.060 55.664 55.803 -0.131 0.000 0.988 20 Q CB 0.609 29.295 28.738 -0.086 0.000 1.224 20 Q HN 0.578 nan 8.270 nan 0.000 0.432 21 L N 0.160 121.263 121.223 -0.201 0.000 2.283 21 L HA 0.918 5.258 4.340 0.001 0.000 0.259 21 L C -1.768 174.959 176.870 -0.238 0.000 1.027 21 L CA -0.619 54.080 54.840 -0.236 0.000 0.828 21 L CB 2.377 44.356 42.059 -0.133 0.000 1.380 21 L HN -0.019 nan 8.230 nan 0.000 0.425 22 A N 3.006 125.691 122.820 -0.225 0.000 2.508 22 A HA 0.441 4.762 4.320 0.001 0.000 0.297 22 A C -1.325 176.235 177.584 -0.039 0.000 1.036 22 A CA -0.373 51.588 52.037 -0.127 0.000 0.957 22 A CB 0.186 19.089 19.000 -0.161 0.000 1.428 22 A HN 0.510 nan 8.150 nan 0.000 0.393 23 I N 3.284 123.851 120.570 -0.005 0.000 2.379 23 I HA 0.228 4.399 4.170 0.001 0.000 0.290 23 I C 0.369 176.514 176.117 0.047 0.000 1.063 23 I CA -0.309 61.002 61.300 0.020 0.000 1.351 23 I CB 1.319 39.322 38.000 0.006 0.000 1.410 23 I HN 0.509 nan 8.210 nan 0.000 0.505 24 V N 6.783 126.739 119.914 0.069 0.000 2.247 24 V HA 0.437 4.558 4.120 0.001 0.000 0.262 24 V C -2.222 173.906 176.094 0.056 0.000 1.096 24 V CA -1.718 60.627 62.300 0.076 0.000 0.895 24 V CB -0.018 31.864 31.823 0.099 0.000 1.141 24 V HN 0.485 nan 8.190 nan 0.000 0.478 25 P HA 0.331 nan 4.420 nan 0.000 0.282 25 P C 1.070 178.404 177.300 0.057 0.000 1.287 25 P CA 0.236 63.362 63.100 0.044 0.000 0.792 25 P CB 1.554 33.273 31.700 0.031 0.000 1.163 26 G N 0.112 108.941 108.800 0.050 0.000 2.505 26 G HA2 -0.069 3.892 3.960 0.001 0.000 0.214 26 G HA3 -0.069 3.892 3.960 0.001 0.000 0.214 26 G C 0.285 175.227 174.900 0.071 0.000 1.237 26 G CA 0.605 45.740 45.100 0.058 0.000 0.802 26 G HN 0.712 nan 8.290 nan 0.000 0.549 27 D N 0.049 120.484 120.400 0.059 0.000 2.340 27 D HA 0.264 4.904 4.640 0.001 0.000 0.243 27 D C -1.969 174.369 176.300 0.063 0.000 0.988 27 D CA -1.723 52.313 54.000 0.060 0.000 0.959 27 D CB 2.153 42.979 40.800 0.044 0.000 1.226 27 D HN 0.070 nan 8.370 nan 0.000 0.509 28 P HA -0.156 nan 4.420 nan 0.000 0.220 28 P C 0.940 178.271 177.300 0.051 0.000 1.148 28 P CA 1.145 64.302 63.100 0.096 0.000 0.803 28 P CB 0.421 32.192 31.700 0.119 0.000 0.782 29 E N -0.300 119.919 120.200 0.031 0.000 2.160 29 E HA -0.156 4.195 4.350 0.001 0.000 0.195 29 E C 2.267 178.848 176.600 -0.032 0.000 0.991 29 E CA 1.151 57.552 56.400 0.001 0.000 0.810 29 E CB -0.226 29.477 29.700 0.005 0.000 0.742 29 E HN 0.147 nan 8.360 nan 0.000 0.466 30 R N -0.138 120.351 120.500 -0.018 0.000 2.119 30 R HA 0.033 4.373 4.340 0.001 0.000 0.222 30 R C 2.268 178.531 176.300 -0.062 0.000 1.088 30 R CA 0.525 56.605 56.100 -0.034 0.000 0.984 30 R CB -0.734 29.562 30.300 -0.007 0.000 0.884 30 R HN 0.142 nan 8.270 nan 0.000 0.447 31 V N 1.729 121.619 119.914 -0.040 0.000 2.568 31 V HA -0.218 3.903 4.120 0.001 0.000 0.253 31 V C 2.143 178.076 176.094 -0.270 0.000 1.072 31 V CA 1.714 63.977 62.300 -0.061 0.000 1.084 31 V CB -0.357 31.506 31.823 0.066 0.000 0.676 31 V HN 0.348 nan 8.190 nan 0.000 0.469 32 E N -0.489 119.515 120.200 -0.326 0.000 2.033 32 E HA -0.106 4.245 4.350 0.001 0.000 0.189 32 E C 2.202 178.548 176.600 -0.425 0.000 0.979 32 E CA 0.508 56.557 56.400 -0.583 0.000 0.802 32 E CB -0.097 29.370 29.700 -0.389 0.000 0.763 32 E HN 0.302 nan 8.360 nan 0.000 0.449 33 K N 0.729 120.984 120.400 -0.242 0.000 2.442 33 K HA -0.134 4.187 4.320 0.001 0.000 0.199 33 K C 1.792 178.291 176.600 -0.169 0.000 1.044 33 K CA 0.698 56.878 56.287 -0.179 0.000 0.941 33 K CB -0.004 32.428 32.500 -0.115 0.000 0.759 33 K HN 0.194 nan 8.250 nan 0.000 0.472 34 I N 0.038 120.497 120.570 -0.185 0.000 2.368 34 I HA -0.046 4.125 4.170 0.001 0.000 0.238 34 I C 2.385 178.406 176.117 -0.160 0.000 1.076 34 I CA 0.773 61.991 61.300 -0.137 0.000 1.397 34 I CB -1.812 36.129 38.000 -0.098 0.000 1.141 34 I HN -0.062 nan 8.210 nan 0.000 0.430 35 A N 1.372 124.051 122.820 -0.235 0.000 1.929 35 A HA -0.198 4.123 4.320 0.001 0.000 0.221 35 A C 1.676 179.161 177.584 -0.164 0.000 1.211 35 A CA 2.014 53.928 52.037 -0.205 0.000 0.657 35 A CB -1.189 17.552 19.000 -0.431 0.000 0.827 35 A HN 0.448 nan 8.150 nan 0.000 0.462 36 A N -1.120 121.559 122.820 -0.235 0.000 2.539 36 A HA 0.603 4.924 4.320 0.001 0.000 0.306 36 A C 0.534 178.057 177.584 -0.102 0.000 1.392 36 A CA 0.162 52.111 52.037 -0.147 0.000 1.060 36 A CB -0.278 18.620 19.000 -0.169 0.000 1.134 36 A HN 0.767 nan 8.150 nan 0.000 0.542 37 L N 0.347 121.530 121.223 -0.066 0.000 3.488 37 L HA -0.004 4.337 4.340 0.001 0.000 0.396 37 L C 0.743 177.594 176.870 -0.032 0.000 1.003 37 L CA 0.080 54.890 54.840 -0.050 0.000 1.799 37 L CB -0.555 41.470 42.059 -0.056 0.000 2.581 37 L HN 0.654 nan 8.230 nan 0.000 0.537 38 M N -0.089 119.495 119.600 -0.028 0.000 2.356 38 M HA 0.318 4.799 4.480 0.001 0.000 0.219 38 M C -0.632 175.669 176.300 0.001 0.000 1.004 38 M CA -0.098 55.195 55.300 -0.011 0.000 1.427 38 M CB 0.461 33.058 32.600 -0.005 0.000 1.197 38 M HN -0.110 nan 8.290 nan 0.000 0.739 39 D N 0.116 120.524 120.400 0.013 0.000 2.299 39 D HA 0.261 4.901 4.640 0.001 0.000 0.243 39 D C -0.720 175.605 176.300 0.042 0.000 0.982 39 D CA -0.410 53.603 54.000 0.021 0.000 0.924 39 D CB 1.185 41.993 40.800 0.015 0.000 1.238 39 D HN 0.451 nan 8.370 nan 0.000 0.484 40 K N -0.547 119.881 120.400 0.047 0.000 3.078 40 K HA -0.142 4.179 4.320 0.001 0.000 0.261 40 K C -2.175 174.491 176.600 0.111 0.000 0.947 40 K CA 0.184 56.510 56.287 0.065 0.000 0.702 40 K CB -1.538 30.989 32.500 0.045 0.000 1.318 40 K HN 0.373 nan 8.250 nan 0.000 0.473 41 P HA -0.007 nan 4.420 nan 0.000 0.259 41 P C -0.225 177.336 177.300 0.435 0.000 1.211 41 P CA 0.344 63.627 63.100 0.306 0.000 0.810 41 P CB 0.688 32.524 31.700 0.226 0.000 0.815 42 V N 4.711 124.780 119.914 0.259 0.000 2.513 42 V HA 0.332 4.453 4.120 0.001 0.000 0.299 42 V C 0.685 176.554 176.094 -0.375 0.000 1.035 42 V CA -0.884 61.402 62.300 -0.022 0.000 0.889 42 V CB 2.137 33.941 31.823 -0.033 0.000 0.988 42 V HN 0.403 nan 8.190 nan 0.000 0.440 43 K N 2.697 122.568 120.400 -0.880 0.000 2.185 43 K HA 0.494 4.814 4.320 0.001 0.000 0.271 43 K C 0.084 176.377 176.600 -0.511 0.000 1.013 43 K CA -0.098 55.478 56.287 -1.184 0.000 0.943 43 K CB 1.336 33.087 32.500 -1.247 0.000 0.998 43 K HN 0.623 nan 8.250 nan 0.000 0.468 44 L N 0.837 121.831 121.223 -0.381 0.000 2.586 44 L HA 0.359 4.700 4.340 0.001 0.000 0.204 44 L C 0.408 177.214 176.870 -0.107 0.000 1.053 44 L CA -0.051 54.682 54.840 -0.179 0.000 0.856 44 L CB 0.428 42.426 42.059 -0.102 0.000 1.192 44 L HN 0.672 nan 8.230 nan 0.000 0.484 45 A N -0.776 121.999 122.820 -0.076 0.000 2.567 45 A HA 0.591 4.912 4.320 0.001 0.000 0.291 45 A C -1.232 176.421 177.584 0.116 0.000 1.048 45 A CA -0.204 51.860 52.037 0.045 0.000 0.661 45 A CB 1.429 20.484 19.000 0.092 0.000 1.288 45 A HN -0.152 nan 8.150 nan 0.000 0.424 46 S N 0.294 116.131 115.700 0.227 0.000 2.423 46 S HA 0.588 5.058 4.470 0.001 0.000 0.213 46 S C -1.730 172.981 174.600 0.186 0.000 1.131 46 S CA -0.325 57.996 58.200 0.201 0.000 1.155 46 S CB -0.160 63.088 63.200 0.079 0.000 1.202 46 S HN 0.780 nan 8.310 nan 0.000 0.441 47 H N 2.965 122.049 119.070 0.023 0.000 2.524 47 H HA 0.688 5.245 4.556 0.001 0.000 0.353 47 H C 0.840 176.079 175.328 -0.149 0.000 1.136 47 H CA -0.381 55.645 56.048 -0.036 0.000 1.193 47 H CB 0.925 30.681 29.762 -0.009 0.000 1.558 47 H HN 0.565 nan 8.280 nan 0.000 0.515 48 R N 0.472 120.900 120.500 -0.119 0.000 3.676 48 R HA -0.222 4.119 4.340 0.001 0.000 0.537 48 R C 0.260 176.337 176.300 -0.373 0.000 0.241 48 R CA 0.878 56.790 56.100 -0.312 0.000 1.670 48 R CB -0.669 29.302 30.300 -0.548 0.000 0.948 48 R HN 0.676 nan 8.270 nan 0.000 0.589 49 E N 1.414 121.225 120.200 -0.649 0.000 2.382 49 E HA 0.109 4.460 4.350 0.001 0.000 0.190 49 E C -0.380 176.144 176.600 -0.127 0.000 1.125 49 E CA 0.443 56.628 56.400 -0.357 0.000 0.929 49 E CB -0.433 29.123 29.700 -0.240 0.000 1.053 49 E HN 0.181 nan 8.360 nan 0.000 0.475 50 F N 0.087 120.084 119.950 0.077 0.000 2.382 50 F HA 0.283 4.811 4.527 0.001 0.000 0.361 50 F C 0.304 176.165 175.800 0.102 0.000 1.109 50 F CA -0.974 57.075 58.000 0.080 0.000 1.031 50 F CB 1.425 40.465 39.000 0.067 0.000 1.234 50 F HN -0.379 nan 8.300 nan 0.000 0.445 51 T N 1.216 115.935 114.554 0.274 0.000 2.842 51 T HA 0.227 4.578 4.350 0.001 0.000 0.308 51 T C -0.165 174.681 174.700 0.243 0.000 1.041 51 T CA -0.849 61.388 62.100 0.229 0.000 0.964 51 T CB 0.919 69.923 68.868 0.226 0.000 0.972 51 T HN 0.523 nan 8.240 nan 0.000 0.460 52 S N 2.755 118.560 115.700 0.175 0.000 2.410 52 S HA 0.530 5.000 4.470 0.001 0.000 0.304 52 S C -0.717 173.946 174.600 0.105 0.000 1.095 52 S CA -0.973 57.315 58.200 0.148 0.000 1.089 52 S CB 0.391 63.640 63.200 0.081 0.000 0.968 52 S HN 0.642 nan 8.310 nan 0.000 0.480 53 W N 2.105 123.424 121.300 0.031 0.000 2.497 53 W HA 0.618 5.279 4.660 0.001 0.000 0.359 53 W C 0.717 177.241 176.519 0.009 0.000 1.131 53 W CA -0.987 56.370 57.345 0.020 0.000 1.280 53 W CB 1.245 30.715 29.460 0.017 0.000 1.319 53 W HN 0.609 nan 8.180 nan 0.000 0.626 54 R N 1.614 122.273 120.500 0.265 0.000 2.502 54 R HA 0.701 5.042 4.340 0.001 0.000 0.300 54 R C -0.684 175.725 176.300 0.183 0.000 0.984 54 R CA -0.280 55.911 56.100 0.151 0.000 0.882 54 R CB 1.068 31.401 30.300 0.056 0.000 1.180 54 R HN 0.611 nan 8.270 nan 0.000 0.444 55 A N 3.403 126.299 122.820 0.127 0.000 3.184 55 A HA 0.757 5.078 4.320 0.001 0.000 0.206 55 A C -1.077 176.538 177.584 0.051 0.000 1.262 55 A CA -0.490 51.605 52.037 0.096 0.000 0.891 55 A CB 1.309 20.349 19.000 0.067 0.000 1.526 55 A HN 0.718 nan 8.150 nan 0.000 0.508 56 E N -1.637 118.582 120.200 0.032 0.000 2.388 56 E HA 0.445 4.796 4.350 0.001 0.000 0.282 56 E C -2.333 174.271 176.600 0.006 0.000 1.026 56 E CA -0.663 55.746 56.400 0.015 0.000 0.820 56 E CB 1.995 31.705 29.700 0.017 0.000 1.226 56 E HN 0.257 nan 8.360 nan 0.000 0.432 57 L N 2.675 123.897 121.223 -0.002 0.000 2.441 57 L HA 0.310 4.651 4.340 0.001 0.000 0.270 57 L C -1.436 175.430 176.870 -0.007 0.000 0.973 57 L CA -0.296 54.540 54.840 -0.006 0.000 0.842 57 L CB 1.226 43.278 42.059 -0.012 0.000 1.239 57 L HN 0.548 nan 8.230 nan 0.000 0.406 58 D N 3.785 124.182 120.400 -0.005 0.000 2.803 58 D HA -0.127 4.513 4.640 0.001 0.000 0.233 58 D C 1.254 177.551 176.300 -0.005 0.000 1.182 58 D CA 1.592 55.589 54.000 -0.005 0.000 0.726 58 D CB -1.099 39.697 40.800 -0.007 0.000 0.987 58 D HN 1.096 nan 8.370 nan 0.000 0.412 59 G N -0.588 108.210 108.800 -0.002 0.000 2.175 59 G HA2 -0.389 3.572 3.960 0.001 0.000 0.265 59 G HA3 -0.389 3.572 3.960 0.001 0.000 0.265 59 G C 0.218 175.116 174.900 -0.004 0.000 0.979 59 G CA 0.868 45.967 45.100 -0.002 0.000 0.663 59 G HN 0.598 nan 8.290 nan 0.000 0.533 60 K N -0.039 120.357 120.400 -0.005 0.000 2.371 60 K HA 0.738 5.059 4.320 0.001 0.000 0.251 60 K C 0.361 176.956 176.600 -0.008 0.000 0.934 60 K CA -0.310 55.972 56.287 -0.009 0.000 0.798 60 K CB 2.156 34.648 32.500 -0.014 0.000 1.204 60 K HN 0.481 nan 8.250 nan 0.000 0.427 61 A N 1.815 124.629 122.820 -0.010 0.000 2.445 61 A HA 0.473 4.793 4.320 0.001 0.000 0.242 61 A C -0.329 177.245 177.584 -0.016 0.000 1.075 61 A CA -0.123 51.909 52.037 -0.008 0.000 0.777 61 A CB 0.303 19.298 19.000 -0.009 0.000 1.013 61 A HN 0.401 nan 8.150 nan 0.000 0.493 62 V N 2.326 122.236 119.914 -0.007 0.000 3.048 62 V HA 0.440 4.561 4.120 0.001 0.000 0.303 62 V C -0.586 175.511 176.094 0.005 0.000 1.214 62 V CA -0.309 61.982 62.300 -0.016 0.000 0.984 62 V CB 1.950 33.766 31.823 -0.012 0.000 1.054 62 V HN 0.803 nan 8.190 nan 0.000 0.430 63 I N 2.454 123.019 120.570 -0.010 0.000 2.530 63 I HA 0.686 4.857 4.170 0.001 0.000 0.297 63 I C -1.058 175.081 176.117 0.037 0.000 1.011 63 I CA -1.023 60.290 61.300 0.022 0.000 1.107 63 I CB 2.326 40.323 38.000 -0.004 0.000 1.285 63 I HN 0.281 nan 8.210 nan 0.000 0.436 64 V N 4.672 124.644 119.914 0.096 0.000 2.483 64 V HA 0.410 4.531 4.120 0.001 0.000 0.297 64 V C -0.939 175.242 176.094 0.144 0.000 1.027 64 V CA -0.511 61.849 62.300 0.100 0.000 0.855 64 V CB 1.816 33.694 31.823 0.092 0.000 0.995 64 V HN 0.886 nan 8.190 nan 0.000 0.424 65 C N 5.079 124.449 119.300 0.116 0.000 2.608 65 C HA 0.748 5.209 4.460 0.001 0.000 0.325 65 C C 0.482 175.552 174.990 0.133 0.000 1.147 65 C CA -0.333 58.768 59.018 0.137 0.000 1.359 65 C CB 1.281 29.084 27.740 0.104 0.000 1.912 65 C HN 1.049 nan 8.230 nan 0.000 0.466 66 S N 3.417 119.221 115.700 0.173 0.000 2.576 66 S HA 0.408 4.879 4.470 0.001 0.000 0.276 66 S C 0.846 175.584 174.600 0.229 0.000 1.339 66 S CA 0.489 58.793 58.200 0.174 0.000 1.039 66 S CB 1.217 64.523 63.200 0.177 0.000 0.902 66 S HN 1.124 nan 8.310 nan 0.000 0.516 67 T N -1.472 113.199 114.554 0.196 0.000 2.955 67 T HA 0.567 4.918 4.350 0.001 0.000 0.251 67 T C 1.107 175.996 174.700 0.314 0.000 1.002 67 T CA 0.241 62.465 62.100 0.207 0.000 0.970 67 T CB -0.588 68.318 68.868 0.064 0.000 1.091 67 T HN 1.994 nan 8.240 nan 0.000 0.495 68 G N 1.603 110.528 108.800 0.209 0.000 2.712 68 G HA2 -0.026 3.935 3.960 0.001 0.000 0.683 68 G HA3 -0.026 3.935 3.960 0.001 0.000 0.683 68 G C -0.673 174.282 174.900 0.092 0.000 1.320 68 G CA -0.668 44.520 45.100 0.147 0.000 0.847 68 G HN 0.628 nan 8.290 nan 0.000 0.553 69 I N 1.611 122.216 120.570 0.059 0.000 2.638 69 I HA 0.533 4.704 4.170 0.001 0.000 0.286 69 I C 1.257 177.379 176.117 0.008 0.000 1.088 69 I CA 0.911 62.227 61.300 0.027 0.000 1.397 69 I CB 0.783 38.798 38.000 0.026 0.000 1.414 69 I HN 2.202 nan 8.210 nan 0.000 0.566 70 G N 3.494 112.276 108.800 -0.031 0.000 2.712 70 G HA2 -0.080 3.880 3.960 0.001 0.000 0.686 70 G HA3 -0.080 3.880 3.960 0.001 0.000 0.686 70 G C 0.534 175.410 174.900 -0.041 0.000 1.321 70 G CA -0.416 44.656 45.100 -0.046 0.000 0.813 70 G HN 1.050 nan 8.290 nan 0.000 0.599 71 G N -0.037 108.729 108.800 -0.057 0.000 2.421 71 G HA2 0.186 4.146 3.960 0.001 0.000 0.217 71 G HA3 0.186 4.146 3.960 0.001 0.000 0.217 71 G C 0.045 174.908 174.900 -0.062 0.000 1.143 71 G CA 1.823 46.881 45.100 -0.069 0.000 0.784 71 G HN 0.669 nan 8.290 nan 0.000 0.541 72 P HA -0.029 nan 4.420 nan 0.000 0.217 72 P C 2.273 179.572 177.300 -0.001 0.000 1.151 72 P CA 1.464 64.543 63.100 -0.036 0.000 0.828 72 P CB 0.056 31.734 31.700 -0.035 0.000 0.788 73 S N -1.020 114.700 115.700 0.034 0.000 2.351 73 S HA -0.176 4.294 4.470 0.001 0.000 0.220 73 S C 1.929 176.562 174.600 0.055 0.000 1.035 73 S CA 2.392 60.667 58.200 0.125 0.000 1.031 73 S CB -1.483 61.807 63.200 0.149 0.000 0.928 73 S HN 0.121 nan 8.310 nan 0.000 0.433 74 T N 1.405 115.953 114.554 -0.010 0.000 2.699 74 T HA -0.147 4.204 4.350 0.001 0.000 0.268 74 T C 2.069 176.669 174.700 -0.166 0.000 1.036 74 T CA 1.637 63.681 62.100 -0.094 0.000 1.147 74 T CB -0.972 67.835 68.868 -0.101 0.000 0.862 74 T HN 0.575 nan 8.240 nan 0.000 0.446 75 S N 1.042 116.666 115.700 -0.128 0.000 2.409 75 S HA -0.206 4.264 4.470 0.001 0.000 0.237 75 S C 1.892 176.406 174.600 -0.143 0.000 1.060 75 S CA 1.681 59.816 58.200 -0.109 0.000 1.052 75 S CB -0.636 62.560 63.200 -0.006 0.000 0.871 75 S HN 0.618 nan 8.310 nan 0.000 0.465 76 I N 1.070 121.512 120.570 -0.213 0.000 2.494 76 I HA 0.114 4.284 4.170 0.001 0.000 0.250 76 I C 2.909 178.788 176.117 -0.397 0.000 1.112 76 I CA 0.678 61.785 61.300 -0.321 0.000 1.438 76 I CB -0.935 36.781 38.000 -0.474 0.000 1.111 76 I HN 0.359 nan 8.210 nan 0.000 0.431 77 A N 1.741 124.251 122.820 -0.516 0.000 1.896 77 A HA -0.204 4.117 4.320 0.001 0.000 0.220 77 A C 2.412 179.866 177.584 -0.216 0.000 1.206 77 A CA 2.732 54.496 52.037 -0.454 0.000 0.647 77 A CB -1.220 17.578 19.000 -0.337 0.000 0.828 77 A HN 0.250 nan 8.150 nan 0.000 0.455 78 V N -0.129 119.640 119.914 -0.243 0.000 2.232 78 V HA -0.267 3.854 4.120 0.001 0.000 0.237 78 V C 2.451 178.438 176.094 -0.178 0.000 1.035 78 V CA 2.354 64.452 62.300 -0.337 0.000 0.988 78 V CB -1.282 30.165 31.823 -0.627 0.000 0.636 78 V HN 0.704 nan 8.190 nan 0.000 0.456 79 E N 0.585 120.674 120.200 -0.185 0.000 2.197 79 E HA -0.288 4.062 4.350 0.001 0.000 0.205 79 E C 2.057 178.647 176.600 -0.016 0.000 1.029 79 E CA 2.214 58.573 56.400 -0.068 0.000 0.828 79 E CB -0.366 29.315 29.700 -0.031 0.000 0.737 79 E HN 0.672 nan 8.360 nan 0.000 0.464 80 E N -0.210 119.959 120.200 -0.052 0.000 2.106 80 E HA -0.131 4.220 4.350 0.001 0.000 0.192 80 E C 2.332 178.945 176.600 0.022 0.000 0.984 80 E CA 1.089 57.475 56.400 -0.023 0.000 0.806 80 E CB -0.165 29.485 29.700 -0.082 0.000 0.750 80 E HN 0.402 nan 8.360 nan 0.000 0.458 81 L N 0.511 121.769 121.223 0.059 0.000 2.007 81 L HA -0.076 4.265 4.340 0.001 0.000 0.205 81 L C 2.560 179.529 176.870 0.165 0.000 1.073 81 L CA 0.957 55.869 54.840 0.121 0.000 0.744 81 L CB -0.541 41.657 42.059 0.231 0.000 0.898 81 L HN 0.051 nan 8.230 nan 0.000 0.435 82 A N -0.933 122.081 122.820 0.323 0.000 2.194 82 A HA -0.255 4.066 4.320 0.001 0.000 0.220 82 A C 2.150 179.816 177.584 0.137 0.000 1.162 82 A CA 1.491 53.720 52.037 0.320 0.000 0.674 82 A CB -0.459 18.747 19.000 0.344 0.000 0.789 82 A HN 0.529 nan 8.150 nan 0.000 0.470 83 Q N -1.197 118.658 119.800 0.092 0.000 2.354 83 Q HA 0.180 4.521 4.340 0.001 0.000 0.203 83 Q C 1.721 177.748 176.000 0.045 0.000 0.933 83 Q CA 0.393 56.230 55.803 0.058 0.000 0.901 83 Q CB 0.018 28.784 28.738 0.046 0.000 1.007 83 Q HN 0.719 nan 8.270 nan 0.000 0.495 84 L N -2.083 119.166 121.223 0.043 0.000 2.249 84 L HA 0.125 4.466 4.340 0.001 0.000 0.207 84 L C 1.481 178.360 176.870 0.015 0.000 1.090 84 L CA 1.092 55.947 54.840 0.025 0.000 0.802 84 L CB 0.378 42.448 42.059 0.018 0.000 0.947 84 L HN 0.383 nan 8.230 nan 0.000 0.453 85 G N -1.258 107.551 108.800 0.014 0.000 3.990 85 G HA2 -0.016 3.945 3.960 0.001 0.000 0.213 85 G HA3 -0.016 3.945 3.960 0.001 0.000 0.213 85 G C -0.018 174.865 174.900 -0.029 0.000 0.849 85 G CA -0.568 44.529 45.100 -0.004 0.000 0.857 85 G HN -0.035 nan 8.290 nan 0.000 0.484 86 I N 1.449 121.983 120.570 -0.060 0.000 2.752 86 I HA 0.362 4.533 4.170 0.001 0.000 0.287 86 I C 1.493 177.529 176.117 -0.135 0.000 1.188 86 I CA 0.594 61.775 61.300 -0.199 0.000 1.427 86 I CB 1.042 38.791 38.000 -0.419 0.000 1.365 86 I HN 0.186 nan 8.210 nan 0.000 0.585 87 R N 1.697 122.076 120.500 -0.201 0.000 2.582 87 R HA 0.201 4.542 4.340 0.001 0.000 0.285 87 R C -0.491 175.794 176.300 -0.026 0.000 0.940 87 R CA 0.079 56.170 56.100 -0.015 0.000 1.072 87 R CB 0.597 30.901 30.300 0.006 0.000 1.527 87 R HN 0.624 nan 8.270 nan 0.000 0.538 88 T N 1.393 115.794 114.554 -0.254 0.000 2.892 88 T HA 0.454 4.805 4.350 0.001 0.000 0.311 88 T C -0.894 173.624 174.700 -0.302 0.000 1.033 88 T CA -0.376 61.642 62.100 -0.137 0.000 0.991 88 T CB 0.703 69.515 68.868 -0.093 0.000 0.981 88 T HN -0.135 nan 8.240 nan 0.000 0.457 89 F N 2.385 122.319 119.950 -0.026 0.000 2.425 89 F HA 0.727 5.255 4.527 0.002 0.000 0.331 89 F C 0.109 175.891 175.800 -0.030 0.000 1.085 89 F CA -1.385 56.596 58.000 -0.032 0.000 1.028 89 F CB 1.128 40.100 39.000 -0.046 0.000 1.177 89 F HN 0.252 nan 8.300 nan 0.000 0.487 90 L N 2.542 123.843 121.223 0.130 0.000 2.436 90 L HA 0.559 4.900 4.340 0.001 0.000 0.268 90 L C -0.569 176.337 176.870 0.061 0.000 0.974 90 L CA -0.756 54.123 54.840 0.065 0.000 0.826 90 L CB 2.434 44.505 42.059 0.019 0.000 1.291 90 L HN 0.571 nan 8.230 nan 0.000 0.406 91 R N 3.692 124.216 120.500 0.040 0.000 2.532 91 R HA 0.816 5.156 4.340 0.001 0.000 0.295 91 R C -1.395 174.915 176.300 0.016 0.000 0.968 91 R CA -0.524 55.592 56.100 0.027 0.000 0.916 91 R CB 1.935 32.241 30.300 0.010 0.000 1.124 91 R HN 0.714 nan 8.270 nan 0.000 0.463 92 I N 3.198 123.778 120.570 0.016 0.000 2.680 92 I HA 0.649 4.820 4.170 0.001 0.000 0.291 92 I C -1.218 174.909 176.117 0.015 0.000 1.244 92 I CA -0.259 61.049 61.300 0.013 0.000 1.042 92 I CB 2.001 40.006 38.000 0.010 0.000 1.277 92 I HN 0.858 nan 8.210 nan 0.000 0.423 93 G N 4.349 113.159 108.800 0.017 0.000 2.677 93 G HA2 0.692 4.652 3.960 0.001 0.000 0.283 93 G HA3 0.692 4.652 3.960 0.001 0.000 0.283 93 G C -1.401 173.513 174.900 0.024 0.000 1.221 93 G CA -0.129 44.984 45.100 0.021 0.000 0.851 93 G HN 0.600 nan 8.290 nan 0.000 0.504 94 T N -1.273 113.299 114.554 0.030 0.000 2.900 94 T HA 0.766 5.117 4.350 0.001 0.000 0.303 94 T C -0.368 174.355 174.700 0.040 0.000 1.142 94 T CA -0.068 62.051 62.100 0.032 0.000 1.007 94 T CB 1.726 70.613 68.868 0.031 0.000 1.156 94 T HN 1.537 nan 8.240 nan 0.000 0.490 95 T N -0.966 113.611 114.554 0.038 0.000 2.731 95 T HA 0.780 5.131 4.350 0.001 0.000 0.300 95 T C -0.142 174.581 174.700 0.039 0.000 1.283 95 T CA -0.262 61.866 62.100 0.048 0.000 1.005 95 T CB 1.343 70.244 68.868 0.055 0.000 1.420 95 T HN 1.071 nan 8.240 nan 0.000 0.503 96 G N -0.291 108.537 108.800 0.046 0.000 2.521 96 G HA2 0.787 4.747 3.960 0.001 0.000 0.323 96 G HA3 0.787 4.747 3.960 0.001 0.000 0.323 96 G C -0.393 174.529 174.900 0.036 0.000 1.211 96 G CA -0.423 44.697 45.100 0.033 0.000 0.979 96 G HN 1.163 nan 8.290 nan 0.000 0.490 97 A N -0.941 121.890 122.820 0.019 0.000 2.344 97 A HA 0.728 5.049 4.320 0.001 0.000 0.307 97 A C 0.612 178.217 177.584 0.034 0.000 1.151 97 A CA -0.437 51.604 52.037 0.006 0.000 0.842 97 A CB 1.153 20.120 19.000 -0.055 0.000 1.350 97 A HN 1.198 nan 8.150 nan 0.000 0.459 98 I N -3.745 116.849 120.570 0.040 0.000 4.526 98 I HA 0.266 4.436 4.170 0.001 0.000 0.330 98 I C -0.474 175.681 176.117 0.064 0.000 1.323 98 I CA -0.121 61.226 61.300 0.079 0.000 1.218 98 I CB 0.336 38.428 38.000 0.153 0.000 1.233 98 I HN 0.273 nan 8.210 nan 0.000 0.430 99 Q N 2.541 122.353 119.800 0.021 0.000 2.303 99 Q HA 0.364 4.705 4.340 0.001 0.000 0.257 99 Q C -1.922 174.096 176.000 0.029 0.000 0.941 99 Q CA -2.007 53.839 55.803 0.070 0.000 0.931 99 Q CB 1.618 30.438 28.738 0.137 0.000 1.215 99 Q HN 0.028 nan 8.270 nan 0.000 0.437 100 P HA -0.202 nan 4.420 nan 0.000 0.217 100 P C 0.683 178.030 177.300 0.078 0.000 1.151 100 P CA 1.460 64.607 63.100 0.078 0.000 0.849 100 P CB 0.039 31.794 31.700 0.092 0.000 0.787 101 H N -1.330 117.741 119.070 0.003 0.000 2.689 101 H HA 0.181 4.737 4.556 0.001 0.000 0.290 101 H C 0.042 175.386 175.328 0.027 0.000 1.089 101 H CA 0.120 56.180 56.048 0.021 0.000 1.194 101 H CB -1.191 28.589 29.762 0.030 0.000 1.289 101 H HN 0.183 nan 8.280 nan 0.000 0.616 102 I N 1.664 122.070 120.570 -0.273 0.000 2.478 102 I HA 0.143 4.314 4.170 0.001 0.000 0.287 102 I C -0.547 175.529 176.117 -0.069 0.000 1.042 102 I CA -0.790 60.372 61.300 -0.230 0.000 1.067 102 I CB 1.807 39.560 38.000 -0.412 0.000 1.233 102 I HN 0.053 nan 8.210 nan 0.000 0.431 103 N N 3.966 122.664 118.700 -0.004 0.000 2.495 103 N HA 0.270 5.011 4.740 0.001 0.000 0.280 103 N C -0.096 175.416 175.510 0.004 0.000 1.168 103 N CA -0.486 52.566 53.050 0.003 0.000 0.978 103 N CB 2.212 40.707 38.487 0.013 0.000 1.191 103 N HN 0.225 nan 8.380 nan 0.000 0.497 104 V N 0.972 120.889 119.914 0.005 0.000 1.909 104 V HA 0.292 4.413 4.120 0.001 0.000 0.253 104 V C 1.298 177.398 176.094 0.010 0.000 1.734 104 V CA 0.487 62.792 62.300 0.008 0.000 1.661 104 V CB -0.940 30.888 31.823 0.010 0.000 1.552 104 V HN 0.933 nan 8.190 nan 0.000 0.506 105 G N 1.159 109.965 108.800 0.008 0.000 4.449 105 G HA2 0.077 4.037 3.960 0.001 0.000 0.195 105 G HA3 0.077 4.037 3.960 0.001 0.000 0.195 105 G C -0.256 174.636 174.900 -0.014 0.000 0.806 105 G CA -0.491 44.608 45.100 -0.001 0.000 0.774 105 G HN 0.583 nan 8.290 nan 0.000 0.508 106 D N -0.175 120.232 120.400 0.011 0.000 2.478 106 D HA 0.601 5.241 4.640 0.001 0.000 0.269 106 D C 0.264 176.584 176.300 0.033 0.000 1.232 106 D CA 0.166 54.182 54.000 0.027 0.000 1.059 106 D CB 1.924 42.797 40.800 0.122 0.000 1.104 106 D HN 0.451 nan 8.370 nan 0.000 0.566 107 V N -1.723 118.220 119.914 0.048 0.000 2.808 107 V HA 0.638 4.758 4.120 0.001 0.000 0.308 107 V C -1.071 175.072 176.094 0.083 0.000 1.099 107 V CA -0.929 61.396 62.300 0.042 0.000 0.920 107 V CB 1.135 32.963 31.823 0.009 0.000 1.014 107 V HN 0.366 nan 8.190 nan 0.000 0.425 108 L N 3.414 124.679 121.223 0.071 0.000 2.301 108 L HA 0.952 5.293 4.340 0.001 0.000 0.264 108 L C -0.791 176.105 176.870 0.045 0.000 1.016 108 L CA -1.140 53.752 54.840 0.086 0.000 0.821 108 L CB 2.269 44.358 42.059 0.049 0.000 1.346 108 L HN 0.524 nan 8.230 nan 0.000 0.429 109 V N -0.565 119.375 119.914 0.043 0.000 2.709 109 V HA 0.414 4.535 4.120 0.001 0.000 0.308 109 V C -0.500 175.601 176.094 0.012 0.000 1.062 109 V CA -0.474 61.838 62.300 0.019 0.000 0.901 109 V CB 2.305 34.136 31.823 0.014 0.000 1.003 109 V HN 0.797 nan 8.190 nan 0.000 0.425 110 T N 2.073 116.626 114.554 -0.002 0.000 2.753 110 T HA 0.251 4.602 4.350 0.001 0.000 0.297 110 T C 1.168 175.865 174.700 -0.006 0.000 0.981 110 T CA 0.177 62.269 62.100 -0.014 0.000 0.956 110 T CB 1.177 70.026 68.868 -0.031 0.000 0.936 110 T HN 0.974 nan 8.240 nan 0.000 0.463 111 T N 0.619 115.174 114.554 0.001 0.000 2.937 111 T HA 0.438 4.789 4.350 0.001 0.000 0.260 111 T C 0.776 175.478 174.700 0.004 0.000 1.051 111 T CA 0.305 62.414 62.100 0.015 0.000 1.141 111 T CB 0.151 69.035 68.868 0.026 0.000 0.879 111 T HN 0.731 nan 8.240 nan 0.000 0.459 112 A N -0.068 122.741 122.820 -0.018 0.000 2.604 112 A HA 0.688 5.009 4.320 0.001 0.000 0.295 112 A C -0.953 176.590 177.584 -0.068 0.000 1.067 112 A CA -0.778 51.240 52.037 -0.031 0.000 0.683 112 A CB 1.651 20.635 19.000 -0.026 0.000 1.281 112 A HN 0.196 nan 8.150 nan 0.000 0.407 113 S N 0.133 115.784 115.700 -0.082 0.000 2.521 113 S HA 0.524 4.995 4.470 0.001 0.000 0.295 113 S C -0.318 174.182 174.600 -0.166 0.000 1.098 113 S CA -0.520 57.596 58.200 -0.142 0.000 0.999 113 S CB 1.632 64.749 63.200 -0.139 0.000 1.034 113 S HN 0.927 nan 8.310 nan 0.000 0.483 114 V N 4.125 123.875 119.914 -0.273 0.000 2.475 114 V HA 0.030 4.150 4.120 0.001 0.000 0.292 114 V C 0.707 176.656 176.094 -0.243 0.000 1.003 114 V CA 0.365 62.472 62.300 -0.323 0.000 1.120 114 V CB -0.666 30.754 31.823 -0.671 0.000 0.937 114 V HN 0.684 nan 8.190 nan 0.000 0.476 115 R N 5.673 126.102 120.500 -0.119 0.000 2.441 115 R HA 0.288 4.629 4.340 0.001 0.000 0.300 115 R C 0.068 176.367 176.300 -0.002 0.000 1.284 115 R CA -0.051 56.019 56.100 -0.050 0.000 1.069 115 R CB 0.019 30.323 30.300 0.008 0.000 1.087 115 R HN 0.677 nan 8.270 nan 0.000 0.519 116 L N 2.659 123.884 121.223 0.003 0.000 2.984 116 L HA 0.147 4.488 4.340 0.001 0.000 0.246 116 L C 0.416 177.380 176.870 0.156 0.000 1.268 116 L CA -0.310 54.623 54.840 0.156 0.000 1.054 116 L CB -0.594 41.598 42.059 0.221 0.000 1.393 116 L HN 0.606 nan 8.230 nan 0.000 0.532 117 D N -0.874 119.577 120.400 0.084 0.000 2.538 117 D HA 0.370 5.011 4.640 0.001 0.000 0.262 117 D C 0.798 177.142 176.300 0.074 0.000 1.186 117 D CA 0.111 54.143 54.000 0.054 0.000 1.090 117 D CB 1.649 42.455 40.800 0.010 0.000 1.187 117 D HN -0.062 nan 8.370 nan 0.000 0.614 118 G N -1.672 107.160 108.800 0.054 0.000 2.529 118 G HA2 0.288 4.248 3.960 0.001 0.000 0.174 118 G HA3 0.288 4.248 3.960 0.001 0.000 0.174 118 G C 0.918 175.877 174.900 0.098 0.000 1.373 118 G CA 0.593 45.748 45.100 0.092 0.000 0.820 118 G HN 0.619 nan 8.290 nan 0.000 0.962 119 A N 1.368 124.181 122.820 -0.012 0.000 2.251 119 A HA 0.347 4.668 4.320 0.001 0.000 0.209 119 A C 2.354 180.063 177.584 0.208 0.000 1.187 119 A CA 1.734 53.721 52.037 -0.083 0.000 0.823 119 A CB -0.282 18.659 19.000 -0.098 0.000 0.846 119 A HN 0.669 nan 8.150 nan 0.000 0.486 120 S N 0.142 115.948 115.700 0.176 0.000 2.406 120 S HA 0.003 4.474 4.470 0.001 0.000 0.224 120 S C 1.597 176.349 174.600 0.255 0.000 1.030 120 S CA 0.803 59.111 58.200 0.180 0.000 0.958 120 S CB -0.733 62.502 63.200 0.058 0.000 0.811 120 S HN 0.434 nan 8.310 nan 0.000 0.489 121 L N 1.100 122.467 121.223 0.240 0.000 2.549 121 L HA 0.008 4.349 4.340 0.001 0.000 0.230 121 L C 1.940 178.868 176.870 0.097 0.000 1.162 121 L CA 0.959 55.893 54.840 0.157 0.000 0.834 121 L CB -0.873 41.266 42.059 0.133 0.000 0.947 121 L HN 0.491 nan 8.230 nan 0.000 0.452 122 H N -1.860 117.220 119.070 0.016 0.000 2.551 122 H HA 0.116 4.673 4.556 0.002 0.000 0.271 122 H C 0.995 176.038 175.328 -0.475 0.000 0.984 122 H CA 0.335 56.260 56.048 -0.204 0.000 1.164 122 H CB 0.544 30.160 29.762 -0.243 0.000 1.437 122 H HN 0.343 nan 8.280 nan 0.000 0.550 123 F N -0.166 119.775 119.950 -0.014 0.000 2.729 123 F HA 0.452 4.979 4.527 0.001 0.000 0.304 123 F C 0.596 176.265 175.800 -0.218 0.000 1.008 123 F CA 0.015 57.945 58.000 -0.117 0.000 1.188 123 F CB 1.209 40.118 39.000 -0.152 0.000 0.980 123 F HN -0.037 nan 8.300 nan 0.000 0.627 124 A N 0.165 122.958 122.820 -0.045 0.000 2.547 124 A HA 0.571 4.892 4.320 0.001 0.000 0.300 124 A C -2.847 174.727 177.584 -0.016 0.000 1.061 124 A CA -1.211 50.722 52.037 -0.173 0.000 0.808 124 A CB 0.077 18.625 19.000 -0.754 0.000 1.304 124 A HN -0.131 nan 8.150 nan 0.000 0.393 125 P HA -0.042 nan 4.420 nan 0.000 0.269 125 P C 1.148 178.526 177.300 0.128 0.000 1.185 125 P CA 0.305 63.455 63.100 0.083 0.000 0.769 125 P CB 0.300 32.053 31.700 0.089 0.000 0.809 126 M N 2.099 121.759 119.600 0.099 0.000 2.530 126 M HA -0.205 4.276 4.480 0.001 0.000 0.261 126 M C 1.106 177.473 176.300 0.111 0.000 1.067 126 M CA 1.835 57.197 55.300 0.103 0.000 1.071 126 M CB -0.348 32.299 32.600 0.079 0.000 1.405 126 M HN 0.247 nan 8.290 nan 0.000 0.478 127 E N -0.312 119.957 120.200 0.115 0.000 2.208 127 E HA -0.022 4.329 4.350 0.001 0.000 0.193 127 E C 0.098 176.758 176.600 0.100 0.000 0.988 127 E CA 0.525 56.977 56.400 0.087 0.000 0.828 127 E CB -0.275 29.467 29.700 0.071 0.000 0.763 127 E HN 0.483 nan 8.360 nan 0.000 0.478 128 F N 2.734 122.693 119.950 0.014 0.000 2.495 128 F HA 0.179 4.707 4.527 0.001 0.000 0.365 128 F C -1.956 173.846 175.800 0.003 0.000 1.090 128 F CA -2.853 55.154 58.000 0.012 0.000 1.235 128 F CB 0.529 39.543 39.000 0.022 0.000 1.119 128 F HN -0.111 nan 8.300 nan 0.000 0.562 129 P HA 0.215 nan 4.420 nan 0.000 0.279 129 P C -1.426 175.992 177.300 0.198 0.000 1.239 129 P CA -0.495 62.621 63.100 0.026 0.000 0.789 129 P CB 1.439 33.062 31.700 -0.128 0.000 0.933 130 A N 3.378 126.262 122.820 0.107 0.000 3.245 130 A HA 0.337 4.658 4.320 0.001 0.000 0.282 130 A C 0.067 177.670 177.584 0.032 0.000 1.417 130 A CA -0.535 51.550 52.037 0.079 0.000 1.149 130 A CB -0.600 18.410 19.000 0.016 0.000 1.155 130 A HN 0.442 nan 8.150 nan 0.000 0.602 131 V N 1.128 121.071 119.914 0.049 0.000 2.539 131 V HA 0.736 4.857 4.120 0.001 0.000 0.292 131 V C 0.610 176.728 176.094 0.040 0.000 1.045 131 V CA -0.194 62.122 62.300 0.027 0.000 0.945 131 V CB 1.393 33.225 31.823 0.014 0.000 0.993 131 V HN 0.843 nan 8.190 nan 0.000 0.464 132 A N 4.270 127.110 122.820 0.033 0.000 2.313 132 A HA 0.412 4.733 4.320 0.001 0.000 0.261 132 A C 0.143 177.766 177.584 0.065 0.000 1.090 132 A CA -0.080 51.980 52.037 0.038 0.000 0.807 132 A CB 0.196 19.210 19.000 0.024 0.000 1.055 132 A HN 1.062 nan 8.150 nan 0.000 0.492 133 D N -0.840 119.601 120.400 0.068 0.000 2.362 133 D HA 0.102 4.743 4.640 0.001 0.000 0.238 133 D C 0.640 177.018 176.300 0.130 0.000 1.212 133 D CA 0.042 54.100 54.000 0.097 0.000 0.902 133 D CB 0.150 40.997 40.800 0.079 0.000 1.180 133 D HN 0.345 nan 8.370 nan 0.000 0.445 134 F N 1.854 121.809 119.950 0.008 0.000 2.219 134 F HA 0.136 4.663 4.527 0.001 0.000 0.294 134 F C 1.892 177.695 175.800 0.004 0.000 1.086 134 F CA 1.303 59.306 58.000 0.004 0.000 1.330 134 F CB -0.581 38.420 39.000 0.001 0.000 1.047 134 F HN 0.430 nan 8.300 nan 0.000 0.495 135 A N -0.310 122.461 122.820 -0.082 0.000 1.841 135 A HA -0.193 4.127 4.320 0.001 0.000 0.214 135 A C 2.372 179.857 177.584 -0.165 0.000 1.195 135 A CA 1.774 53.705 52.037 -0.176 0.000 0.611 135 A CB -1.640 17.340 19.000 -0.033 0.000 0.835 135 A HN 0.524 nan 8.150 nan 0.000 0.443 136 C N -0.647 118.608 119.300 -0.075 0.000 2.403 136 C HA -0.083 4.377 4.460 0.001 0.000 0.279 136 C C 2.488 177.429 174.990 -0.081 0.000 1.269 136 C CA 1.605 60.589 59.018 -0.056 0.000 1.774 136 C CB -1.446 26.289 27.740 -0.009 0.000 1.993 136 C HN 0.623 nan 8.230 nan 0.000 0.496 137 T N -0.543 113.947 114.554 -0.107 0.000 3.188 137 T HA 0.016 4.367 4.350 0.001 0.000 0.250 137 T C 1.430 176.016 174.700 -0.190 0.000 1.077 137 T CA 0.840 62.878 62.100 -0.103 0.000 0.967 137 T CB -0.031 68.814 68.868 -0.039 0.000 1.006 137 T HN 0.597 nan 8.240 nan 0.000 0.552 138 T N 0.940 115.324 114.554 -0.284 0.000 3.071 138 T HA 0.287 4.638 4.350 0.001 0.000 0.239 138 T C 2.491 177.080 174.700 -0.185 0.000 0.997 138 T CA 0.461 62.365 62.100 -0.326 0.000 1.134 138 T CB -0.236 68.303 68.868 -0.547 0.000 0.928 138 T HN 0.308 nan 8.240 nan 0.000 0.453 139 A N 1.794 124.520 122.820 -0.156 0.000 1.917 139 A HA -0.068 4.252 4.320 0.001 0.000 0.219 139 A C 2.217 179.756 177.584 -0.075 0.000 1.182 139 A CA 1.458 53.436 52.037 -0.098 0.000 0.633 139 A CB -1.031 17.922 19.000 -0.079 0.000 0.819 139 A HN 0.443 nan 8.150 nan 0.000 0.448 140 L N -0.588 120.591 121.223 -0.073 0.000 1.976 140 L HA -0.160 4.180 4.340 0.001 0.000 0.209 140 L C 2.455 179.296 176.870 -0.049 0.000 1.071 140 L CA 1.379 56.189 54.840 -0.050 0.000 0.746 140 L CB -0.738 41.298 42.059 -0.039 0.000 0.890 140 L HN 0.253 nan 8.230 nan 0.000 0.432 141 V N -0.141 119.738 119.914 -0.058 0.000 2.794 141 V HA -0.264 3.857 4.120 0.001 0.000 0.260 141 V C 2.225 178.290 176.094 -0.048 0.000 1.103 141 V CA 1.627 63.898 62.300 -0.048 0.000 1.125 141 V CB -0.775 31.018 31.823 -0.049 0.000 0.702 141 V HN 0.491 nan 8.190 nan 0.000 0.494 142 E N 0.425 120.592 120.200 -0.054 0.000 2.075 142 E HA 0.023 4.374 4.350 0.001 0.000 0.190 142 E C 2.428 179.006 176.600 -0.036 0.000 0.969 142 E CA 0.956 57.329 56.400 -0.045 0.000 0.815 142 E CB -0.286 29.383 29.700 -0.051 0.000 0.776 142 E HN 0.556 nan 8.360 nan 0.000 0.457 143 A N 1.783 124.582 122.820 -0.035 0.000 1.978 143 A HA -0.159 4.162 4.320 0.001 0.000 0.220 143 A C 2.354 179.926 177.584 -0.020 0.000 1.170 143 A CA 1.868 53.890 52.037 -0.025 0.000 0.636 143 A CB -0.519 18.468 19.000 -0.023 0.000 0.810 143 A HN 0.275 nan 8.150 nan 0.000 0.448 144 A N -0.521 122.284 122.820 -0.025 0.000 1.970 144 A HA -0.045 4.275 4.320 0.001 0.000 0.216 144 A C 2.095 179.656 177.584 -0.037 0.000 1.170 144 A CA 1.640 53.660 52.037 -0.028 0.000 0.645 144 A CB -0.345 18.635 19.000 -0.033 0.000 0.816 144 A HN 0.547 nan 8.150 nan 0.000 0.447 145 K N 0.044 120.422 120.400 -0.038 0.000 2.148 145 K HA -0.080 4.241 4.320 0.001 0.000 0.204 145 K C 1.998 178.580 176.600 -0.030 0.000 1.050 145 K CA 1.396 57.660 56.287 -0.039 0.000 0.942 145 K CB -0.150 32.328 32.500 -0.035 0.000 0.724 145 K HN 0.412 nan 8.250 nan 0.000 0.446 146 S N 1.682 117.368 115.700 -0.024 0.000 2.404 146 S HA -0.196 4.275 4.470 0.001 0.000 0.216 146 S C 1.891 176.484 174.600 -0.011 0.000 1.039 146 S CA 1.682 59.872 58.200 -0.016 0.000 1.062 146 S CB -0.541 62.651 63.200 -0.013 0.000 1.046 146 S HN 0.542 nan 8.310 nan 0.000 0.415 147 I N 0.818 121.387 120.570 -0.002 0.000 2.462 147 I HA -0.034 4.136 4.170 0.001 0.000 0.259 147 I C 1.238 177.354 176.117 -0.002 0.000 1.156 147 I CA 1.343 62.652 61.300 0.014 0.000 1.417 147 I CB -1.295 36.733 38.000 0.046 0.000 1.088 147 I HN 0.470 nan 8.210 nan 0.000 0.442 148 G N -0.293 108.491 108.800 -0.027 0.000 2.173 148 G HA2 0.136 4.096 3.960 0.001 0.000 0.174 148 G HA3 0.136 4.096 3.960 0.001 0.000 0.174 148 G C 0.178 175.030 174.900 -0.080 0.000 1.025 148 G CA -0.038 45.036 45.100 -0.044 0.000 0.706 148 G HN 1.035 nan 8.290 nan 0.000 0.499 149 A N -0.643 122.125 122.820 -0.086 0.000 2.242 149 A HA 0.893 5.214 4.320 0.001 0.000 0.304 149 A C 0.603 178.122 177.584 -0.108 0.000 1.100 149 A CA 0.320 52.287 52.037 -0.117 0.000 0.860 149 A CB 0.899 19.835 19.000 -0.106 0.000 1.168 149 A HN 0.744 nan 8.150 nan 0.000 0.503 150 T N 1.921 116.400 114.554 -0.125 0.000 3.149 150 T HA 0.372 4.723 4.350 0.001 0.000 0.373 150 T C 0.126 174.687 174.700 -0.230 0.000 1.364 150 T CA -0.034 61.968 62.100 -0.164 0.000 1.110 150 T CB -0.160 68.623 68.868 -0.143 0.000 1.127 150 T HN 0.668 nan 8.240 nan 0.000 0.576 151 T N 3.368 117.798 114.554 -0.208 0.000 2.748 151 T HA 0.174 4.524 4.350 0.001 0.000 0.304 151 T C -0.127 174.365 174.700 -0.347 0.000 1.041 151 T CA -0.071 61.922 62.100 -0.179 0.000 1.033 151 T CB 0.251 69.061 68.868 -0.097 0.000 0.995 151 T HN 0.483 nan 8.240 nan 0.000 0.536 152 H N -0.353 118.715 119.070 -0.004 0.000 3.128 152 H HA 0.379 4.935 4.556 0.001 0.000 0.336 152 H C -1.491 173.843 175.328 0.009 0.000 1.026 152 H CA -0.401 55.654 56.048 0.011 0.000 1.376 152 H CB 1.226 30.985 29.762 -0.004 0.000 1.882 152 H HN 0.261 nan 8.280 nan 0.000 0.479 153 V N 3.108 123.112 119.914 0.149 0.000 2.376 153 V HA 0.744 4.865 4.120 0.001 0.000 0.287 153 V C 0.536 176.676 176.094 0.078 0.000 1.015 153 V CA -0.088 62.262 62.300 0.084 0.000 0.834 153 V CB 1.367 33.224 31.823 0.055 0.000 1.001 153 V HN 0.965 nan 8.190 nan 0.000 0.428 154 G N 3.540 112.370 108.800 0.049 0.000 2.726 154 G HA2 0.604 4.565 3.960 0.001 0.000 0.198 154 G HA3 0.604 4.565 3.960 0.001 0.000 0.198 154 G C -1.370 173.527 174.900 -0.005 0.000 1.195 154 G CA -0.340 44.777 45.100 0.028 0.000 0.951 154 G HN 0.460 nan 8.290 nan 0.000 0.532 155 V N 0.318 120.216 119.914 -0.028 0.000 2.667 155 V HA 0.753 4.874 4.120 0.001 0.000 0.308 155 V C -0.130 175.896 176.094 -0.114 0.000 1.048 155 V CA -0.428 61.830 62.300 -0.070 0.000 0.928 155 V CB 1.745 33.518 31.823 -0.083 0.000 1.004 155 V HN 0.717 nan 8.190 nan 0.000 0.444 156 T N 2.589 117.048 114.554 -0.158 0.000 2.863 156 T HA 0.640 4.991 4.350 0.001 0.000 0.285 156 T C -0.134 174.349 174.700 -0.361 0.000 1.009 156 T CA -0.279 61.693 62.100 -0.212 0.000 0.989 156 T CB 1.646 70.429 68.868 -0.142 0.000 1.004 156 T HN 0.952 nan 8.240 nan 0.000 0.455 157 A N 2.058 124.548 122.820 -0.550 0.000 2.350 157 A HA 0.506 4.827 4.320 0.001 0.000 0.293 157 A C 0.757 177.987 177.584 -0.590 0.000 1.231 157 A CA -0.328 51.159 52.037 -0.916 0.000 0.883 157 A CB 0.148 18.003 19.000 -1.908 0.000 1.133 157 A HN 0.680 nan 8.150 nan 0.000 0.533 158 S N 3.002 118.469 115.700 -0.388 0.000 3.208 158 S HA 0.301 4.772 4.470 0.001 0.000 0.195 158 S C 0.560 175.113 174.600 -0.078 0.000 1.394 158 S CA -0.187 57.904 58.200 -0.182 0.000 1.127 158 S CB -0.740 62.371 63.200 -0.149 0.000 1.282 158 S HN 0.884 nan 8.310 nan 0.000 0.513 159 S N 0.739 116.457 115.700 0.030 0.000 2.576 159 S HA 0.075 4.546 4.470 0.001 0.000 0.272 159 S C 1.006 175.616 174.600 0.017 0.000 1.352 159 S CA -0.161 58.131 58.200 0.152 0.000 1.021 159 S CB 0.598 64.019 63.200 0.369 0.000 0.887 159 S HN 0.717 nan 8.310 nan 0.000 0.542 160 D N 0.131 120.531 120.400 -0.001 0.000 2.367 160 D HA 0.119 4.760 4.640 0.001 0.000 0.207 160 D C 0.690 176.903 176.300 -0.145 0.000 1.034 160 D CA 0.685 54.643 54.000 -0.070 0.000 0.861 160 D CB 0.375 41.151 40.800 -0.039 0.000 0.943 160 D HN 0.735 nan 8.370 nan 0.000 0.515 161 T N -4.032 110.422 114.554 -0.167 0.000 2.654 161 T HA 0.360 4.711 4.350 0.001 0.000 0.289 161 T C 0.521 175.047 174.700 -0.289 0.000 1.062 161 T CA -0.687 61.281 62.100 -0.221 0.000 1.041 161 T CB 0.782 69.590 68.868 -0.101 0.000 1.417 161 T HN -0.254 nan 8.240 nan 0.000 0.510 162 F N -0.255 119.644 119.950 -0.085 0.000 2.422 162 F HA 0.327 4.855 4.527 0.001 0.000 0.235 162 F C 2.363 177.968 175.800 -0.326 0.000 1.125 162 F CA 0.219 58.050 58.000 -0.281 0.000 0.977 162 F CB -1.003 37.703 39.000 -0.489 0.000 1.085 162 F HN 0.626 nan 8.300 nan 0.000 0.635 163 Y N 1.000 121.384 120.300 0.140 0.000 2.181 163 Y HA -0.080 4.470 4.550 0.001 0.000 0.288 163 Y C -0.564 175.261 175.900 -0.125 0.000 1.146 163 Y CA 0.682 58.750 58.100 -0.052 0.000 1.164 163 Y CB -2.961 35.449 38.460 -0.083 0.000 0.982 163 Y HN 0.139 nan 8.280 nan 0.000 0.515 164 P HA -0.049 nan 4.420 nan 0.000 0.229 164 P C 0.735 177.970 177.300 -0.107 0.000 1.150 164 P CA 1.984 65.058 63.100 -0.044 0.000 0.765 164 P CB -0.032 31.634 31.700 -0.058 0.000 0.783 165 G N -0.620 108.171 108.800 -0.016 0.000 5.102 165 G HA2 0.197 4.158 3.960 0.001 0.000 0.212 165 G HA3 0.197 4.158 3.960 0.001 0.000 0.212 165 G C 0.135 175.206 174.900 0.286 0.000 0.832 165 G CA -0.167 45.086 45.100 0.256 0.000 0.718 165 G HN 0.136 nan 8.290 nan 0.000 0.506 166 Q N -0.396 119.438 119.800 0.056 0.000 1.859 166 Q HA 0.135 4.475 4.340 0.001 0.000 0.180 166 Q C 0.384 176.332 176.000 -0.087 0.000 0.765 166 Q CA -0.228 55.480 55.803 -0.159 0.000 0.888 166 Q CB 1.003 29.467 28.738 -0.456 0.000 1.230 166 Q HN 0.250 nan 8.270 nan 0.000 0.402 167 E N 0.319 120.489 120.200 -0.049 0.000 3.628 167 E HA -0.165 4.185 4.350 0.001 0.000 0.309 167 E C -0.447 176.093 176.600 -0.100 0.000 0.839 167 E CA 0.787 57.161 56.400 -0.044 0.000 1.123 167 E CB -0.513 29.227 29.700 0.067 0.000 1.568 167 E HN 0.296 nan 8.360 nan 0.000 0.440 168 R N -1.426 118.969 120.500 -0.175 0.000 2.549 168 R HA 0.589 4.929 4.340 0.001 0.000 0.259 168 R C 0.488 176.615 176.300 -0.288 0.000 1.095 168 R CA -0.112 55.985 56.100 -0.005 0.000 1.148 168 R CB 0.428 30.836 30.300 0.180 0.000 1.181 168 R HN 0.045 nan 8.270 nan 0.000 0.571 169 Y N -0.911 119.496 120.300 0.177 0.000 3.326 169 Y HA 0.011 4.562 4.550 0.001 0.000 0.172 169 Y C -0.304 175.538 175.900 -0.096 0.000 0.896 169 Y CA -0.511 57.620 58.100 0.053 0.000 1.808 169 Y CB -0.042 38.439 38.460 0.034 0.000 1.427 169 Y HN 0.489 nan 8.280 nan 0.000 0.334 170 D N 2.923 123.377 120.400 0.090 0.000 3.264 170 D HA 0.098 4.739 4.640 0.001 0.000 0.213 170 D C 0.053 176.226 176.300 -0.212 0.000 1.112 170 D CA 1.399 55.372 54.000 -0.046 0.000 0.777 170 D CB 0.407 41.193 40.800 -0.024 0.000 1.156 170 D HN 0.358 nan 8.370 nan 0.000 0.556 171 T N 0.761 115.219 114.554 -0.160 0.000 2.667 171 T HA -0.069 4.282 4.350 0.001 0.000 0.256 171 T C -0.806 173.865 174.700 -0.049 0.000 2.154 171 T CA -0.806 61.195 62.100 -0.165 0.000 0.944 171 T CB -0.523 68.148 68.868 -0.329 0.000 2.292 171 T HN 0.348 nan 8.240 nan 0.000 0.390 172 Y N 2.731 122.975 120.300 -0.092 0.000 3.057 172 Y HA 0.411 4.961 4.550 0.001 0.000 0.389 172 Y C 0.708 176.588 175.900 -0.033 0.000 1.049 172 Y CA -0.123 57.949 58.100 -0.048 0.000 1.876 172 Y CB -1.366 37.073 38.460 -0.034 0.000 1.918 172 Y HN 0.568 nan 8.280 nan 0.000 0.446 173 S N 1.124 116.886 115.700 0.104 0.000 4.418 173 S HA -0.199 4.272 4.470 0.001 0.000 0.200 173 S C 0.708 175.394 174.600 0.143 0.000 0.535 173 S CA 0.876 59.141 58.200 0.109 0.000 1.285 173 S CB -0.786 62.470 63.200 0.093 0.000 2.121 173 S HN 0.899 nan 8.310 nan 0.000 0.326 174 G N 3.442 112.299 108.800 0.096 0.000 2.741 174 G HA2 0.432 4.393 3.960 0.001 0.000 0.336 174 G HA3 0.432 4.393 3.960 0.001 0.000 0.336 174 G C 0.043 174.982 174.900 0.065 0.000 1.022 174 G CA -0.814 44.332 45.100 0.076 0.000 1.193 174 G HN 0.870 nan 8.290 nan 0.000 0.455 175 R N 1.666 122.212 120.500 0.077 0.000 3.506 175 R HA -0.189 4.152 4.340 0.001 0.000 0.162 175 R C -0.822 175.511 176.300 0.054 0.000 0.702 175 R CA 0.249 56.395 56.100 0.076 0.000 0.882 175 R CB 0.055 30.391 30.300 0.060 0.000 1.058 175 R HN 0.183 nan 8.270 nan 0.000 0.311 176 V N 7.605 127.567 119.914 0.081 0.000 2.267 176 V HA 0.024 4.144 4.120 0.001 0.000 0.254 176 V C 0.800 176.952 176.094 0.098 0.000 1.144 176 V CA -0.137 62.199 62.300 0.060 0.000 0.992 176 V CB 0.622 32.492 31.823 0.079 0.000 1.199 176 V HN 0.687 nan 8.190 nan 0.000 0.493 177 V N 6.123 126.070 119.914 0.054 0.000 3.023 177 V HA -0.244 3.877 4.120 0.001 0.000 0.274 177 V C 2.024 178.224 176.094 0.176 0.000 1.534 177 V CA 1.461 63.823 62.300 0.104 0.000 1.504 177 V CB 0.120 31.998 31.823 0.093 0.000 0.849 177 V HN 1.030 nan 8.190 nan 0.000 0.493 178 R N 4.185 124.765 120.500 0.133 0.000 2.185 178 R HA -0.231 4.110 4.340 0.001 0.000 0.247 178 R C 2.067 178.448 176.300 0.135 0.000 1.159 178 R CA 2.532 58.702 56.100 0.117 0.000 0.988 178 R CB -0.272 30.078 30.300 0.083 0.000 0.871 178 R HN 0.868 nan 8.270 nan 0.000 0.458 179 R N -0.483 120.133 120.500 0.194 0.000 2.092 179 R HA -0.057 4.283 4.340 0.001 0.000 0.231 179 R C 0.473 176.861 176.300 0.147 0.000 1.119 179 R CA 1.282 57.490 56.100 0.180 0.000 0.970 179 R CB -0.163 30.294 30.300 0.262 0.000 0.864 179 R HN 0.222 nan 8.270 nan 0.000 0.440 180 F N 1.486 121.463 119.950 0.046 0.000 2.949 180 F HA 0.301 4.828 4.527 0.001 0.000 0.291 180 F C -0.140 175.671 175.800 0.018 0.000 1.214 180 F CA -0.063 57.963 58.000 0.044 0.000 1.381 180 F CB -0.018 39.031 39.000 0.082 0.000 1.066 180 F HN -0.246 nan 8.300 nan 0.000 0.520 181 K N -0.096 120.363 120.400 0.099 0.000 2.213 181 K HA 0.498 4.819 4.320 0.001 0.000 0.270 181 K C 0.779 177.365 176.600 -0.023 0.000 1.002 181 K CA -0.247 56.081 56.287 0.069 0.000 0.868 181 K CB 1.458 33.999 32.500 0.068 0.000 1.093 181 K HN 0.320 nan 8.250 nan 0.000 0.454 182 G N 2.211 111.000 108.800 -0.018 0.000 2.298 182 G HA2 -0.280 3.681 3.960 0.001 0.000 0.287 182 G HA3 -0.280 3.681 3.960 0.001 0.000 0.287 182 G C 0.594 175.358 174.900 -0.225 0.000 1.075 182 G CA 0.639 45.689 45.100 -0.083 0.000 0.960 182 G HN 0.681 nan 8.290 nan 0.000 0.502 183 S N -0.420 115.135 115.700 -0.242 0.000 2.324 183 S HA 0.155 4.626 4.470 0.001 0.000 0.210 183 S C 2.303 176.531 174.600 -0.620 0.000 1.027 183 S CA 1.189 59.051 58.200 -0.563 0.000 0.945 183 S CB -0.477 62.571 63.200 -0.253 0.000 0.908 183 S HN 0.621 nan 8.310 nan 0.000 0.496 184 M N 1.710 121.249 119.600 -0.101 0.000 2.226 184 M HA -0.243 4.238 4.480 0.001 0.000 0.257 184 M C 2.275 178.622 176.300 0.078 0.000 1.070 184 M CA 2.198 57.600 55.300 0.170 0.000 1.087 184 M CB -0.672 32.030 32.600 0.169 0.000 1.278 184 M HN 0.447 nan 8.290 nan 0.000 0.426 185 E N -0.412 119.790 120.200 0.003 0.000 2.171 185 E HA -0.271 4.080 4.350 0.001 0.000 0.197 185 E C 1.725 178.307 176.600 -0.030 0.000 0.997 185 E CA 1.712 58.114 56.400 0.004 0.000 0.810 185 E CB -0.036 29.658 29.700 -0.010 0.000 0.738 185 E HN 0.542 nan 8.360 nan 0.000 0.467 186 E N -0.790 119.314 120.200 -0.159 0.000 2.318 186 E HA -0.067 4.284 4.350 0.001 0.000 0.193 186 E C 1.384 177.959 176.600 -0.041 0.000 0.998 186 E CA 0.486 56.772 56.400 -0.191 0.000 0.859 186 E CB -0.067 29.398 29.700 -0.393 0.000 0.812 186 E HN 0.325 nan 8.360 nan 0.000 0.492 187 W N 0.610 121.924 121.300 0.024 0.000 2.418 187 W HA -0.122 4.539 4.660 0.001 0.000 0.292 187 W C 2.249 178.776 176.519 0.014 0.000 1.213 187 W CA 0.254 57.605 57.345 0.009 0.000 1.283 187 W CB 0.110 29.593 29.460 0.039 0.000 1.119 187 W HN 0.136 nan 8.180 nan 0.000 0.542 188 Q N 0.439 120.400 119.800 0.267 0.000 1.965 188 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 188 Q C 2.502 178.573 176.000 0.119 0.000 0.981 188 Q CA 1.631 57.534 55.803 0.167 0.000 0.834 188 Q CB -0.856 27.960 28.738 0.130 0.000 0.900 188 Q HN 0.220 nan 8.270 nan 0.000 0.426 189 A N 0.677 123.549 122.820 0.086 0.000 2.159 189 A HA -0.196 4.124 4.320 0.001 0.000 0.222 189 A C 1.574 179.197 177.584 0.065 0.000 1.163 189 A CA 1.471 53.541 52.037 0.055 0.000 0.664 189 A CB -0.532 18.485 19.000 0.028 0.000 0.803 189 A HN 0.368 nan 8.150 nan 0.000 0.470 190 M N -0.866 118.798 119.600 0.106 0.000 2.756 190 M HA 0.270 4.750 4.480 0.001 0.000 0.320 190 M C 0.929 177.279 176.300 0.083 0.000 1.245 190 M CA 0.379 55.742 55.300 0.104 0.000 0.972 190 M CB 0.165 32.866 32.600 0.169 0.000 1.327 190 M HN 0.480 nan 8.290 nan 0.000 0.505 191 G N 1.628 110.470 108.800 0.069 0.000 2.371 191 G HA2 -0.192 3.769 3.960 0.001 0.000 0.299 191 G HA3 -0.192 3.769 3.960 0.001 0.000 0.299 191 G C -0.312 174.613 174.900 0.043 0.000 1.014 191 G CA -0.210 44.921 45.100 0.052 0.000 1.097 191 G HN 0.392 nan 8.290 nan 0.000 0.512 192 V N 1.324 121.270 119.914 0.054 0.000 2.481 192 V HA 0.430 4.551 4.120 0.001 0.000 0.286 192 V C 1.523 177.621 176.094 0.006 0.000 1.042 192 V CA -0.209 62.088 62.300 -0.004 0.000 0.928 192 V CB 1.654 33.452 31.823 -0.041 0.000 0.986 192 V HN 0.476 nan 8.190 nan 0.000 0.462 193 M N 3.265 122.844 119.600 -0.034 0.000 2.095 193 M HA 0.015 4.495 4.480 0.001 0.000 0.257 193 M C 1.166 177.448 176.300 -0.031 0.000 1.089 193 M CA 1.983 57.255 55.300 -0.047 0.000 1.138 193 M CB -0.056 32.502 32.600 -0.069 0.000 1.303 193 M HN 0.944 nan 8.290 nan 0.000 0.422 194 N N -2.556 116.122 118.700 -0.036 0.000 3.254 194 N HA 0.286 5.027 4.740 0.001 0.000 0.344 194 N C -1.281 174.264 175.510 0.058 0.000 1.417 194 N CA -0.803 52.261 53.050 0.023 0.000 0.646 194 N CB 0.943 39.439 38.487 0.014 0.000 1.493 194 N HN 0.074 nan 8.380 nan 0.000 0.547 195 Y N 0.017 120.296 120.300 -0.034 0.000 2.243 195 Y HA 0.180 4.731 4.550 0.001 0.000 0.315 195 Y C -1.589 174.295 175.900 -0.027 0.000 1.286 195 Y CA -0.661 57.417 58.100 -0.037 0.000 1.230 195 Y CB 1.051 39.513 38.460 0.003 0.000 1.295 195 Y HN 0.903 nan 8.280 nan 0.000 0.401 196 E N 1.646 121.923 120.200 0.128 0.000 2.417 196 E HA 0.685 5.036 4.350 0.001 0.000 0.200 196 E C -0.808 175.804 176.600 0.020 0.000 0.791 196 E CA -0.784 55.657 56.400 0.068 0.000 0.911 196 E CB 1.477 31.185 29.700 0.013 0.000 1.936 196 E HN 0.394 nan 8.360 nan 0.000 0.395 197 M N -0.720 118.856 119.600 -0.039 0.000 2.449 197 M HA 0.286 4.766 4.480 0.001 0.000 0.410 197 M C -0.503 175.749 176.300 -0.080 0.000 1.079 197 M CA 0.279 55.527 55.300 -0.086 0.000 0.922 197 M CB 0.815 33.308 32.600 -0.178 0.000 1.676 197 M HN 0.544 nan 8.290 nan 0.000 0.572 198 E N -1.392 118.768 120.200 -0.067 0.000 2.712 198 E HA 0.079 4.430 4.350 0.001 0.000 0.221 198 E C 1.461 178.012 176.600 -0.082 0.000 0.943 198 E CA 0.368 56.725 56.400 -0.071 0.000 1.259 198 E CB 0.554 30.220 29.700 -0.057 0.000 1.167 198 E HN 0.293 nan 8.360 nan 0.000 0.569 199 S N 0.908 116.562 115.700 -0.077 0.000 2.371 199 S HA -0.058 4.413 4.470 0.001 0.000 0.224 199 S C 2.215 176.759 174.600 -0.093 0.000 1.029 199 S CA 0.789 58.940 58.200 -0.081 0.000 0.978 199 S CB -0.253 62.903 63.200 -0.073 0.000 0.833 199 S HN 0.228 nan 8.310 nan 0.000 0.466 200 A N 1.186 123.950 122.820 -0.094 0.000 2.178 200 A HA 0.048 4.369 4.320 0.001 0.000 0.218 200 A C 2.126 179.654 177.584 -0.094 0.000 1.157 200 A CA 1.663 53.649 52.037 -0.085 0.000 0.689 200 A CB -1.032 17.920 19.000 -0.081 0.000 0.787 200 A HN 0.593 nan 8.150 nan 0.000 0.465 201 T N -0.983 113.499 114.554 -0.120 0.000 3.039 201 T HA 0.083 4.434 4.350 0.001 0.000 0.250 201 T C 1.656 176.195 174.700 -0.268 0.000 1.052 201 T CA 0.773 62.769 62.100 -0.173 0.000 1.125 201 T CB -0.066 68.717 68.868 -0.141 0.000 0.908 201 T HN 0.283 nan 8.240 nan 0.000 0.473 202 L N 1.623 122.718 121.223 -0.212 0.000 2.034 202 L HA 0.270 4.611 4.340 0.001 0.000 0.203 202 L C 2.037 178.771 176.870 -0.227 0.000 1.074 202 L CA 1.571 56.265 54.840 -0.244 0.000 0.748 202 L CB -0.997 40.962 42.059 -0.167 0.000 0.905 202 L HN 0.181 nan 8.230 nan 0.000 0.439 203 L N -0.847 120.292 121.223 -0.139 0.000 2.081 203 L HA -0.239 4.102 4.340 0.001 0.000 0.212 203 L C 2.300 179.118 176.870 -0.087 0.000 1.080 203 L CA 1.814 56.604 54.840 -0.083 0.000 0.754 203 L CB -1.377 40.659 42.059 -0.039 0.000 0.893 203 L HN 0.298 nan 8.230 nan 0.000 0.433 204 T N 0.532 115.008 114.554 -0.131 0.000 2.737 204 T HA -0.182 4.169 4.350 0.001 0.000 0.265 204 T C 1.833 176.347 174.700 -0.311 0.000 1.038 204 T CA 1.846 63.853 62.100 -0.155 0.000 1.144 204 T CB -0.245 68.537 68.868 -0.145 0.000 0.866 204 T HN 0.475 nan 8.240 nan 0.000 0.434 205 M N 0.008 119.293 119.600 -0.525 0.000 2.374 205 M HA 0.036 4.516 4.480 0.001 0.000 0.264 205 M C 2.123 178.205 176.300 -0.363 0.000 1.067 205 M CA 1.103 55.956 55.300 -0.746 0.000 1.103 205 M CB -1.090 30.697 32.600 -1.356 0.000 1.402 205 M HN 0.176 nan 8.290 nan 0.000 0.444 206 C N 1.552 120.693 119.300 -0.265 0.000 3.937 206 C HA 0.165 4.626 4.460 0.001 0.000 0.293 206 C C 3.234 178.206 174.990 -0.031 0.000 1.297 206 C CA 1.272 60.210 59.018 -0.133 0.000 1.770 206 C CB -1.105 26.582 27.740 -0.089 0.000 2.159 206 C HN 0.749 nan 8.230 nan 0.000 0.490 207 A N 1.328 124.167 122.820 0.032 0.000 1.954 207 A HA -0.264 4.057 4.320 0.001 0.000 0.222 207 A C 2.037 179.729 177.584 0.180 0.000 1.199 207 A CA 2.915 55.035 52.037 0.139 0.000 0.657 207 A CB -1.190 17.955 19.000 0.242 0.000 0.823 207 A HN 0.883 nan 8.150 nan 0.000 0.463 208 S N -1.905 113.825 115.700 0.049 0.000 2.720 208 S HA 0.156 4.627 4.470 0.001 0.000 0.222 208 S C 1.036 175.637 174.600 0.002 0.000 0.958 208 S CA 0.838 59.003 58.200 -0.058 0.000 0.943 208 S CB 0.059 62.950 63.200 -0.514 0.000 0.779 208 S HN 0.717 nan 8.310 nan 0.000 0.526 209 Q N -0.515 119.303 119.800 0.030 0.000 2.063 209 Q HA 0.286 4.627 4.340 0.001 0.000 0.234 209 Q C 0.468 176.498 176.000 0.049 0.000 0.748 209 Q CA 0.273 56.098 55.803 0.037 0.000 0.915 209 Q CB 1.356 30.109 28.738 0.026 0.000 1.188 209 Q HN 0.678 nan 8.270 nan 0.000 0.456 210 G N 1.619 110.454 108.800 0.057 0.000 2.455 210 G HA2 -0.114 3.846 3.960 0.001 0.000 0.169 210 G HA3 -0.114 3.846 3.960 0.001 0.000 0.169 210 G C -0.665 174.279 174.900 0.074 0.000 1.074 210 G CA -0.314 44.825 45.100 0.064 0.000 0.796 210 G HN 0.083 nan 8.290 nan 0.000 0.489 211 L N -1.163 120.108 121.223 0.079 0.000 2.424 211 L HA 0.694 5.035 4.340 0.001 0.000 0.258 211 L C 0.275 177.215 176.870 0.116 0.000 0.995 211 L CA -1.232 53.681 54.840 0.122 0.000 0.821 211 L CB 2.304 44.461 42.059 0.164 0.000 1.383 211 L HN 0.145 nan 8.230 nan 0.000 0.410 212 R N 0.999 121.584 120.500 0.141 0.000 2.338 212 R HA 0.790 5.131 4.340 0.001 0.000 0.317 212 R C -0.829 175.560 176.300 0.147 0.000 0.968 212 R CA -0.271 55.895 56.100 0.110 0.000 0.849 212 R CB 1.937 32.280 30.300 0.072 0.000 1.128 212 R HN 0.715 nan 8.270 nan 0.000 0.448 213 A N 1.619 124.501 122.820 0.104 0.000 2.469 213 A HA 0.892 5.213 4.320 0.001 0.000 0.299 213 A C -0.756 176.860 177.584 0.053 0.000 1.098 213 A CA -0.707 51.392 52.037 0.104 0.000 0.737 213 A CB 2.089 21.121 19.000 0.054 0.000 1.312 213 A HN 0.750 nan 8.150 nan 0.000 0.414 214 G N 0.093 108.919 108.800 0.042 0.000 2.694 214 G HA2 0.631 4.591 3.960 0.001 0.000 0.290 214 G HA3 0.631 4.591 3.960 0.001 0.000 0.290 214 G C -1.390 173.516 174.900 0.010 0.000 1.386 214 G CA -0.459 44.650 45.100 0.016 0.000 0.872 214 G HN 0.548 nan 8.290 nan 0.000 0.475 215 M N 1.273 120.873 119.600 0.000 0.000 2.238 215 M HA 0.465 4.946 4.480 0.001 0.000 0.278 215 M C -1.588 174.711 176.300 -0.001 0.000 1.040 215 M CA -0.644 54.654 55.300 -0.002 0.000 0.969 215 M CB 1.444 34.037 32.600 -0.011 0.000 1.694 215 M HN 0.541 nan 8.290 nan 0.000 0.472 216 V N 3.225 123.140 119.914 0.002 0.000 2.841 216 V HA 1.019 5.139 4.120 0.001 0.000 0.310 216 V C -1.615 174.485 176.094 0.011 0.000 1.090 216 V CA -0.175 62.129 62.300 0.006 0.000 0.930 216 V CB 1.982 33.807 31.823 0.003 0.000 1.014 216 V HN 1.016 nan 8.190 nan 0.000 0.425 217 A N 3.897 126.727 122.820 0.016 0.000 2.604 217 A HA 0.912 5.233 4.320 0.001 0.000 0.295 217 A C -0.245 177.355 177.584 0.026 0.000 1.067 217 A CA -0.100 51.949 52.037 0.020 0.000 0.683 217 A CB 1.657 20.668 19.000 0.018 0.000 1.281 217 A HN 1.655 nan 8.150 nan 0.000 0.407 218 G N -0.554 108.263 108.800 0.030 0.000 2.477 218 G HA2 0.554 4.515 3.960 0.001 0.000 0.304 218 G HA3 0.554 4.515 3.960 0.001 0.000 0.304 218 G C -0.632 174.286 174.900 0.030 0.000 1.175 218 G CA -0.419 44.701 45.100 0.033 0.000 0.907 218 G HN 1.282 nan 8.290 nan 0.000 0.509 219 V N 2.165 122.095 119.914 0.027 0.000 2.294 219 V HA 0.167 4.287 4.120 0.001 0.000 0.272 219 V C 1.340 177.446 176.094 0.021 0.000 1.027 219 V CA -0.453 61.860 62.300 0.021 0.000 0.823 219 V CB 0.412 32.242 31.823 0.012 0.000 1.030 219 V HN 0.783 nan 8.190 nan 0.000 0.457 220 I N 2.677 123.260 120.570 0.022 0.000 2.761 220 I HA 0.199 4.369 4.170 0.001 0.000 0.261 220 I C 0.639 176.765 176.117 0.015 0.000 1.198 220 I CA 1.077 62.389 61.300 0.020 0.000 1.482 220 I CB 0.313 38.325 38.000 0.020 0.000 1.100 220 I HN 0.444 nan 8.210 nan 0.000 0.445 221 V N 0.889 120.811 119.914 0.014 0.000 3.159 221 V HA 0.505 4.625 4.120 0.001 0.000 0.308 221 V C -1.697 174.403 176.094 0.010 0.000 1.190 221 V CA -0.657 61.649 62.300 0.011 0.000 1.037 221 V CB 2.305 34.133 31.823 0.008 0.000 1.060 221 V HN 0.472 nan 8.190 nan 0.000 0.437 222 N N 1.465 120.170 118.700 0.009 0.000 2.732 222 N HA 0.259 5.000 4.740 0.001 0.000 0.235 222 N C 0.919 176.437 175.510 0.013 0.000 1.466 222 N CA -0.015 53.040 53.050 0.008 0.000 0.751 222 N CB 0.657 39.144 38.487 -0.001 0.000 1.317 222 N HN 0.676 nan 8.380 nan 0.000 0.525 223 R N -0.469 120.041 120.500 0.016 0.000 2.332 223 R HA -0.158 4.183 4.340 0.001 0.000 0.239 223 R C 1.114 177.429 176.300 0.026 0.000 1.160 223 R CA 1.878 57.989 56.100 0.018 0.000 1.020 223 R CB -0.946 29.362 30.300 0.015 0.000 0.859 223 R HN 0.422 nan 8.270 nan 0.000 0.478 224 T N -1.761 112.810 114.554 0.028 0.000 3.077 224 T HA -0.168 4.183 4.350 0.001 0.000 0.269 224 T C 0.515 175.233 174.700 0.030 0.000 1.146 224 T CA 0.837 62.958 62.100 0.034 0.000 1.091 224 T CB -0.182 68.708 68.868 0.036 0.000 0.892 224 T HN 0.693 nan 8.240 nan 0.000 0.533 225 Q N -0.172 119.643 119.800 0.024 0.000 2.501 225 Q HA 0.354 4.695 4.340 0.001 0.000 0.288 225 Q C -0.033 175.979 176.000 0.019 0.000 1.051 225 Q CA -1.083 54.733 55.803 0.022 0.000 0.788 225 Q CB 1.343 30.093 28.738 0.020 0.000 1.469 225 Q HN 0.423 nan 8.270 nan 0.000 0.416 226 Q N -0.348 119.462 119.800 0.018 0.000 2.360 226 Q HA 0.122 4.462 4.340 0.001 0.000 0.202 226 Q C -0.113 175.895 176.000 0.013 0.000 0.915 226 Q CA 0.006 55.818 55.803 0.016 0.000 0.943 226 Q CB 0.399 29.147 28.738 0.015 0.000 1.064 226 Q HN 0.666 nan 8.270 nan 0.000 0.511 227 E N 3.441 123.649 120.200 0.013 0.000 2.271 227 E HA -0.002 4.349 4.350 0.001 0.000 0.255 227 E C 0.321 176.927 176.600 0.011 0.000 1.177 227 E CA -0.592 55.816 56.400 0.012 0.000 0.946 227 E CB 0.332 30.039 29.700 0.012 0.000 1.009 227 E HN 0.357 nan 8.360 nan 0.000 0.451 228 I N 3.695 124.270 120.570 0.009 0.000 3.153 228 I HA -0.084 4.087 4.170 0.001 0.000 0.330 228 I C -2.195 173.927 176.117 0.009 0.000 1.198 228 I CA -0.784 60.521 61.300 0.008 0.000 1.475 228 I CB -0.896 37.109 38.000 0.007 0.000 1.295 228 I HN 0.393 nan 8.210 nan 0.000 0.540 229 P HA 0.271 nan 4.420 nan 0.000 0.300 229 P C -0.979 176.326 177.300 0.009 0.000 1.356 229 P CA -0.522 62.584 63.100 0.009 0.000 0.823 229 P CB 0.924 32.629 31.700 0.008 0.000 0.934 230 N N 2.497 121.203 118.700 0.010 0.000 2.422 230 N HA 0.114 4.855 4.740 0.001 0.000 0.264 230 N C 0.871 176.388 175.510 0.011 0.000 1.063 230 N CA -0.488 52.568 53.050 0.010 0.000 0.959 230 N CB 1.567 40.060 38.487 0.010 0.000 1.087 230 N HN 0.317 nan 8.380 nan 0.000 0.483 231 A N 1.913 124.738 122.820 0.009 0.000 2.178 231 A HA -0.214 4.106 4.320 0.001 0.000 0.218 231 A C 1.943 179.534 177.584 0.011 0.000 1.157 231 A CA 1.303 53.346 52.037 0.009 0.000 0.689 231 A CB -0.542 18.462 19.000 0.006 0.000 0.787 231 A HN 0.833 nan 8.150 nan 0.000 0.465 232 E N 0.013 120.220 120.200 0.012 0.000 2.077 232 E HA -0.128 4.222 4.350 0.001 0.000 0.193 232 E C 1.899 178.513 176.600 0.023 0.000 0.989 232 E CA 2.159 58.567 56.400 0.015 0.000 0.800 232 E CB -0.596 29.113 29.700 0.015 0.000 0.746 232 E HN 0.463 nan 8.360 nan 0.000 0.452 233 T N 0.231 114.801 114.554 0.025 0.000 2.737 233 T HA -0.131 4.220 4.350 0.001 0.000 0.265 233 T C 1.669 176.391 174.700 0.037 0.000 1.038 233 T CA 1.654 63.775 62.100 0.035 0.000 1.144 233 T CB -0.250 68.634 68.868 0.027 0.000 0.866 233 T HN 0.105 nan 8.240 nan 0.000 0.434 234 M N 1.203 120.818 119.600 0.025 0.000 2.089 234 M HA -0.124 4.357 4.480 0.001 0.000 0.257 234 M C 2.095 178.407 176.300 0.019 0.000 1.071 234 M CA 1.727 57.040 55.300 0.021 0.000 1.096 234 M CB -0.480 32.129 32.600 0.014 0.000 1.330 234 M HN 0.080 nan 8.290 nan 0.000 0.403 235 K N -0.806 119.601 120.400 0.012 0.000 2.167 235 K HA -0.121 4.200 4.320 0.001 0.000 0.203 235 K C 1.987 178.585 176.600 -0.004 0.000 1.052 235 K CA 0.991 57.277 56.287 -0.001 0.000 0.956 235 K CB 0.090 32.584 32.500 -0.009 0.000 0.735 235 K HN 0.423 nan 8.250 nan 0.000 0.451 236 Q N -0.169 119.644 119.800 0.021 0.000 1.917 236 Q HA -0.135 4.205 4.340 0.001 0.000 0.205 236 Q C 2.009 178.084 176.000 0.125 0.000 0.988 236 Q CA 2.363 58.195 55.803 0.048 0.000 0.851 236 Q CB -0.383 28.430 28.738 0.125 0.000 0.916 236 Q HN 0.277 nan 8.270 nan 0.000 0.424 237 T N 1.354 116.006 114.554 0.164 0.000 2.701 237 T HA -0.282 4.068 4.350 0.001 0.000 0.265 237 T C 1.563 176.328 174.700 0.109 0.000 1.032 237 T CA 1.712 63.903 62.100 0.151 0.000 1.158 237 T CB -0.351 68.562 68.868 0.075 0.000 0.854 237 T HN 0.273 nan 8.240 nan 0.000 0.463 238 E N 1.057 121.288 120.200 0.052 0.000 2.007 238 E HA -0.169 4.182 4.350 0.001 0.000 0.203 238 E C 2.646 179.247 176.600 0.001 0.000 1.020 238 E CA 1.887 58.299 56.400 0.019 0.000 0.845 238 E CB -0.615 29.085 29.700 -0.001 0.000 0.779 238 E HN 0.632 nan 8.360 nan 0.000 0.466 239 S N 0.870 116.539 115.700 -0.051 0.000 2.381 239 S HA -0.256 4.215 4.470 0.001 0.000 0.230 239 S C 1.951 176.492 174.600 -0.098 0.000 1.052 239 S CA 1.690 59.825 58.200 -0.109 0.000 1.068 239 S CB -1.026 62.062 63.200 -0.188 0.000 0.918 239 S HN 0.345 nan 8.310 nan 0.000 0.448 240 H N 2.283 121.344 119.070 -0.015 0.000 2.289 240 H HA -0.032 4.525 4.556 0.001 0.000 0.296 240 H C 2.781 178.099 175.328 -0.016 0.000 1.091 240 H CA 1.650 57.689 56.048 -0.015 0.000 1.274 240 H CB -1.081 28.673 29.762 -0.012 0.000 1.364 240 H HN 0.564 nan 8.280 nan 0.000 0.490 241 A N 0.768 123.665 122.820 0.127 0.000 1.873 241 A HA -0.167 4.153 4.320 0.001 0.000 0.218 241 A C 2.932 180.534 177.584 0.029 0.000 1.193 241 A CA 2.210 54.284 52.037 0.062 0.000 0.629 241 A CB -1.067 17.961 19.000 0.047 0.000 0.826 241 A HN 0.231 nan 8.150 nan 0.000 0.447 242 V N 0.129 120.049 119.914 0.011 0.000 2.332 242 V HA -0.300 3.821 4.120 0.001 0.000 0.248 242 V C 2.535 178.621 176.094 -0.012 0.000 1.055 242 V CA 2.496 64.790 62.300 -0.010 0.000 1.038 242 V CB -0.713 31.092 31.823 -0.030 0.000 0.651 242 V HN 0.682 nan 8.190 nan 0.000 0.450 243 K N 0.024 120.418 120.400 -0.009 0.000 1.991 243 K HA -0.205 4.116 4.320 0.001 0.000 0.212 243 K C 2.077 178.678 176.600 0.002 0.000 1.049 243 K CA 2.072 58.354 56.287 -0.008 0.000 0.932 243 K CB -0.327 32.173 32.500 0.001 0.000 0.717 243 K HN 0.392 nan 8.250 nan 0.000 0.441 244 I N 0.324 120.905 120.570 0.017 0.000 2.074 244 I HA -0.375 3.795 4.170 0.001 0.000 0.238 244 I C 2.380 178.495 176.117 -0.004 0.000 1.037 244 I CA 1.640 62.945 61.300 0.009 0.000 1.301 244 I CB -0.623 37.385 38.000 0.013 0.000 1.016 244 I HN 0.149 nan 8.210 nan 0.000 0.400 245 V N 0.799 120.711 119.914 -0.004 0.000 2.252 245 V HA -0.254 3.867 4.120 0.001 0.000 0.249 245 V C 2.434 178.519 176.094 -0.015 0.000 1.056 245 V CA 2.183 64.478 62.300 -0.010 0.000 1.022 245 V CB -0.111 31.709 31.823 -0.006 0.000 0.641 245 V HN 0.283 nan 8.190 nan 0.000 0.445 246 V N -0.114 119.790 119.914 -0.017 0.000 2.490 246 V HA -0.215 3.906 4.120 0.001 0.000 0.250 246 V C 2.488 178.570 176.094 -0.020 0.000 1.061 246 V CA 2.271 64.558 62.300 -0.021 0.000 1.064 246 V CB -0.799 31.008 31.823 -0.027 0.000 0.670 246 V HN 0.653 nan 8.190 nan 0.000 0.461 247 E N 0.679 120.869 120.200 -0.017 0.000 2.046 247 E HA -0.067 4.284 4.350 0.001 0.000 0.190 247 E C 2.205 178.792 176.600 -0.020 0.000 0.982 247 E CA 1.394 57.784 56.400 -0.016 0.000 0.800 247 E CB -0.560 29.133 29.700 -0.011 0.000 0.756 247 E HN 0.448 nan 8.360 nan 0.000 0.449 248 A N 1.293 124.100 122.820 -0.021 0.000 1.869 248 A HA -0.235 4.086 4.320 0.001 0.000 0.218 248 A C 2.513 180.078 177.584 -0.030 0.000 1.203 248 A CA 2.877 54.898 52.037 -0.028 0.000 0.638 248 A CB -1.452 17.531 19.000 -0.027 0.000 0.831 248 A HN 0.404 nan 8.150 nan 0.000 0.450 249 A N -0.711 122.092 122.820 -0.028 0.000 1.997 249 A HA -0.263 4.058 4.320 0.001 0.000 0.221 249 A C 2.196 179.762 177.584 -0.030 0.000 1.172 249 A CA 1.932 53.950 52.037 -0.031 0.000 0.645 249 A CB -0.576 18.406 19.000 -0.030 0.000 0.813 249 A HN 0.603 nan 8.150 nan 0.000 0.454 250 R N -0.791 119.694 120.500 -0.026 0.000 2.115 250 R HA -0.206 4.135 4.340 0.001 0.000 0.239 250 R C 2.547 178.833 176.300 -0.025 0.000 1.133 250 R CA 2.120 58.207 56.100 -0.023 0.000 0.935 250 R CB -0.354 29.934 30.300 -0.020 0.000 0.853 250 R HN 0.590 nan 8.270 nan 0.000 0.433 251 R N 0.486 120.969 120.500 -0.027 0.000 2.082 251 R HA -0.135 4.206 4.340 0.001 0.000 0.234 251 R C 2.477 178.759 176.300 -0.031 0.000 1.136 251 R CA 1.514 57.597 56.100 -0.029 0.000 0.935 251 R CB -0.732 29.546 30.300 -0.036 0.000 0.842 251 R HN 0.197 nan 8.270 nan 0.000 0.430 252 L N 1.350 122.551 121.223 -0.036 0.000 2.089 252 L HA -0.198 4.143 4.340 0.001 0.000 0.213 252 L C 1.274 178.123 176.870 -0.034 0.000 1.079 252 L CA 0.780 55.599 54.840 -0.036 0.000 0.758 252 L CB -0.578 41.457 42.059 -0.040 0.000 0.891 252 L HN 0.157 nan 8.230 nan 0.000 0.433 253 L N 0.000 121.203 121.223 -0.034 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 253 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502