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 1rxu_1_J DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS 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 0.000 174.596 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 5 D N 1.037 121.439 120.400 0.003 0.000 2.346 5 D HA 0.199 4.839 4.640 -0.000 0.000 0.206 5 D C 0.795 177.112 176.300 0.029 0.000 1.001 5 D CA 1.368 55.377 54.000 0.015 0.000 0.871 5 D CB 0.751 41.561 40.800 0.015 0.000 0.943 5 D HN 0.628 nan 8.370 nan 0.000 0.518 6 V N -2.384 117.544 119.914 0.024 0.000 2.914 6 V HA 0.395 4.515 4.120 -0.000 0.000 0.314 6 V C 0.792 176.916 176.094 0.050 0.000 1.084 6 V CA -1.044 61.288 62.300 0.053 0.000 0.963 6 V CB 1.733 33.580 31.823 0.041 0.000 1.025 6 V HN -0.082 nan 8.190 nan 0.000 0.432 7 F N 0.821 120.728 119.950 -0.071 0.000 2.186 7 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 7 F C 1.943 177.544 175.800 -0.332 0.000 1.090 7 F CA 2.281 60.160 58.000 -0.201 0.000 1.307 7 F CB 0.226 39.081 39.000 -0.242 0.000 1.019 7 F HN 0.834 nan 8.300 nan 0.000 0.489 8 H N -1.134 117.830 119.070 -0.178 0.000 2.481 8 H HA 0.199 4.755 4.556 -0.000 0.000 0.291 8 H C 1.986 177.184 175.328 -0.216 0.000 1.009 8 H CA 0.921 56.810 56.048 -0.265 0.000 1.282 8 H CB -0.141 29.472 29.762 -0.248 0.000 1.457 8 H HN 0.106 nan 8.280 nan 0.000 0.525 9 L N -0.054 121.120 121.223 -0.081 0.000 2.395 9 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 9 L C 0.900 177.833 176.870 0.104 0.000 1.130 9 L CA 0.657 55.497 54.840 -0.001 0.000 0.826 9 L CB -0.440 41.593 42.059 -0.042 0.000 0.941 9 L HN 0.532 nan 8.230 nan 0.000 0.451 10 G N 1.618 110.389 108.800 -0.049 0.000 2.338 10 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.296 10 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.296 10 G C -0.236 174.699 174.900 0.059 0.000 1.040 10 G CA 0.186 45.253 45.100 -0.055 0.000 1.004 10 G HN 0.273 nan 8.290 nan 0.000 0.509 11 L N -0.488 120.751 121.223 0.027 0.000 2.309 11 L HA 0.897 5.237 4.340 -0.000 0.000 0.261 11 L C 0.624 177.502 176.870 0.014 0.000 1.021 11 L CA -0.649 54.208 54.840 0.029 0.000 0.823 11 L CB 2.489 44.569 42.059 0.035 0.000 1.366 11 L HN 0.377 nan 8.230 nan 0.000 0.423 12 T N -3.525 111.036 114.554 0.011 0.000 2.908 12 T HA 0.306 4.656 4.350 -0.000 0.000 0.290 12 T C 0.522 175.227 174.700 0.008 0.000 1.034 12 T CA -0.841 61.264 62.100 0.008 0.000 1.010 12 T CB 2.106 70.976 68.868 0.004 0.000 1.068 12 T HN 0.641 nan 8.240 nan 0.000 0.481 13 K N 0.949 121.354 120.400 0.009 0.000 2.160 13 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 13 K C 2.036 178.638 176.600 0.003 0.000 1.047 13 K CA 1.553 57.844 56.287 0.008 0.000 0.930 13 K CB -0.196 32.309 32.500 0.008 0.000 0.720 13 K HN 0.703 nan 8.250 nan 0.000 0.450 14 N N 0.401 119.102 118.700 0.001 0.000 2.244 14 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 14 N C 0.850 176.358 175.510 -0.005 0.000 1.016 14 N CA 1.064 54.112 53.050 -0.002 0.000 0.866 14 N CB 0.054 38.539 38.487 -0.003 0.000 0.980 14 N HN 0.234 nan 8.380 nan 0.000 0.430 15 D N 0.738 121.135 120.400 -0.004 0.000 2.178 15 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 15 D C 1.780 178.076 176.300 -0.006 0.000 0.980 15 D CA 0.628 54.623 54.000 -0.008 0.000 0.842 15 D CB 0.029 40.825 40.800 -0.006 0.000 0.948 15 D HN 0.268 nan 8.370 nan 0.000 0.472 16 L N 0.036 121.258 121.223 -0.001 0.000 2.313 16 L HA 0.014 4.354 4.340 -0.000 0.000 0.214 16 L C 0.754 177.621 176.870 -0.004 0.000 1.119 16 L CA 0.629 55.468 54.840 -0.001 0.000 0.809 16 L CB -0.365 41.692 42.059 -0.002 0.000 0.933 16 L HN -0.027 nan 8.230 nan 0.000 0.449 17 Q N -0.333 119.464 119.800 -0.005 0.000 2.468 17 Q HA -0.253 4.087 4.340 -0.000 0.000 0.289 17 Q C 1.035 177.031 176.000 -0.006 0.000 1.299 17 Q CA 0.400 56.200 55.803 -0.005 0.000 0.838 17 Q CB -1.639 27.096 28.738 -0.005 0.000 1.195 17 Q HN 0.617 nan 8.270 nan 0.000 0.456 18 G N -2.280 106.516 108.800 -0.008 0.000 2.148 18 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 18 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 18 G C 0.268 175.158 174.900 -0.017 0.000 0.981 18 G CA 0.166 45.260 45.100 -0.010 0.000 0.670 18 G HN 1.187 nan 8.290 nan 0.000 0.528 19 A N -0.012 122.796 122.820 -0.020 0.000 2.531 19 A HA 0.597 4.917 4.320 -0.000 0.000 0.236 19 A C 1.483 179.036 177.584 -0.052 0.000 1.062 19 A CA 1.763 53.781 52.037 -0.032 0.000 0.760 19 A CB 0.246 19.230 19.000 -0.027 0.000 0.995 19 A HN 1.556 nan 8.150 nan 0.000 0.501 20 T N 0.055 114.566 114.554 -0.071 0.000 3.016 20 T HA 0.358 4.708 4.350 -0.000 0.000 0.271 20 T C 0.149 174.745 174.700 -0.173 0.000 0.968 20 T CA 0.058 62.096 62.100 -0.102 0.000 0.891 20 T CB -0.367 68.460 68.868 -0.069 0.000 1.149 20 T HN 0.508 nan 8.240 nan 0.000 0.524 21 L N 1.815 122.945 121.223 -0.155 0.000 2.346 21 L HA 0.863 5.203 4.340 -0.000 0.000 0.276 21 L C -1.313 175.445 176.870 -0.187 0.000 1.006 21 L CA -0.959 53.767 54.840 -0.191 0.000 0.817 21 L CB 1.729 43.723 42.059 -0.109 0.000 1.272 21 L HN 0.218 nan 8.230 nan 0.000 0.421 22 A N 5.919 128.587 122.820 -0.254 0.000 2.343 22 A HA 0.649 4.969 4.320 -0.000 0.000 0.308 22 A C -0.872 176.694 177.584 -0.029 0.000 1.092 22 A CA -0.537 51.423 52.037 -0.129 0.000 0.751 22 A CB 0.898 19.812 19.000 -0.142 0.000 1.203 22 A HN 0.678 nan 8.150 nan 0.000 0.452 23 I N 2.837 123.415 120.570 0.013 0.000 2.371 23 I HA 0.309 4.478 4.170 -0.000 0.000 0.290 23 I C -0.052 176.109 176.117 0.073 0.000 1.028 23 I CA -0.449 60.874 61.300 0.039 0.000 1.345 23 I CB 1.556 39.568 38.000 0.020 0.000 1.407 23 I HN 0.467 nan 8.210 nan 0.000 0.501 24 V N 5.959 125.931 119.914 0.096 0.000 2.266 24 V HA 0.494 4.614 4.120 -0.000 0.000 0.271 24 V C -2.480 173.658 176.094 0.073 0.000 1.032 24 V CA -1.932 60.436 62.300 0.113 0.000 0.806 24 V CB 0.365 32.290 31.823 0.170 0.000 1.052 24 V HN 0.465 nan 8.190 nan 0.000 0.449 25 P HA 0.337 nan 4.420 nan 0.000 0.276 25 P C 0.848 178.167 177.300 0.032 0.000 1.261 25 P CA 0.249 63.367 63.100 0.029 0.000 0.800 25 P CB 1.869 33.574 31.700 0.008 0.000 1.066 26 G N -0.408 108.399 108.800 0.013 0.000 2.490 26 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.211 26 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.211 26 G C 0.206 175.095 174.900 -0.018 0.000 1.159 26 G CA 0.372 45.474 45.100 0.002 0.000 0.819 26 G HN 0.519 nan 8.290 nan 0.000 0.539 27 D N 0.656 121.043 120.400 -0.022 0.000 2.317 27 D HA 0.288 4.928 4.640 -0.000 0.000 0.252 27 D C -1.480 174.802 176.300 -0.029 0.000 1.174 27 D CA -2.390 51.589 54.000 -0.035 0.000 0.866 27 D CB 1.952 42.731 40.800 -0.036 0.000 1.127 27 D HN -0.035 nan 8.370 nan 0.000 0.467 28 P HA -0.055 nan 4.420 nan 0.000 0.222 28 P C 0.440 177.729 177.300 -0.019 0.000 1.147 28 P CA 0.709 63.803 63.100 -0.010 0.000 0.790 28 P CB 0.348 32.039 31.700 -0.016 0.000 0.780 29 D N -1.062 119.317 120.400 -0.035 0.000 2.317 29 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 29 D C 1.839 178.091 176.300 -0.080 0.000 0.966 29 D CA 0.581 54.552 54.000 -0.048 0.000 0.876 29 D CB -0.164 40.612 40.800 -0.041 0.000 0.927 29 D HN 0.199 nan 8.370 nan 0.000 0.519 30 R N 0.729 121.186 120.500 -0.073 0.000 2.307 30 R HA 0.000 4.340 4.340 -0.000 0.000 0.199 30 R C 1.901 178.122 176.300 -0.133 0.000 1.000 30 R CA 0.063 56.111 56.100 -0.088 0.000 1.023 30 R CB 0.222 30.489 30.300 -0.055 0.000 0.908 30 R HN -0.036 nan 8.270 nan 0.000 0.473 31 V N 0.800 120.626 119.914 -0.147 0.000 2.237 31 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 31 V C 2.322 178.121 176.094 -0.492 0.000 1.046 31 V CA 2.151 64.327 62.300 -0.206 0.000 1.007 31 V CB -0.539 31.234 31.823 -0.084 0.000 0.638 31 V HN 0.440 nan 8.190 nan 0.000 0.445 32 E N 0.397 120.140 120.200 -0.761 0.000 2.051 32 E HA -0.320 4.030 4.350 -0.000 0.000 0.192 32 E C 2.250 178.479 176.600 -0.619 0.000 0.991 32 E CA 1.694 57.379 56.400 -1.192 0.000 0.799 32 E CB -0.080 29.016 29.700 -1.008 0.000 0.748 32 E HN 0.418 nan 8.360 nan 0.000 0.449 33 K N 0.491 120.672 120.400 -0.364 0.000 2.107 33 K HA -0.179 4.141 4.320 -0.000 0.000 0.211 33 K C 2.021 178.512 176.600 -0.182 0.000 1.049 33 K CA 1.802 57.959 56.287 -0.217 0.000 0.927 33 K CB -0.283 32.129 32.500 -0.146 0.000 0.714 33 K HN 0.251 nan 8.250 nan 0.000 0.452 34 I N -0.658 119.801 120.570 -0.186 0.000 2.277 34 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 34 I C 2.156 178.200 176.117 -0.122 0.000 1.094 34 I CA 0.994 62.221 61.300 -0.122 0.000 1.393 34 I CB -0.281 37.667 38.000 -0.087 0.000 1.078 34 I HN 0.147 nan 8.210 nan 0.000 0.417 35 A N 0.829 123.536 122.820 -0.189 0.000 1.948 35 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 35 A C 2.492 180.029 177.584 -0.078 0.000 1.177 35 A CA 1.949 53.921 52.037 -0.109 0.000 0.636 35 A CB -0.901 18.022 19.000 -0.128 0.000 0.815 35 A HN 0.444 nan 8.150 nan 0.000 0.449 36 A N -0.572 122.156 122.820 -0.154 0.000 2.019 36 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 36 A C 1.894 179.452 177.584 -0.042 0.000 1.164 36 A CA 1.310 53.295 52.037 -0.088 0.000 0.644 36 A CB -0.429 18.499 19.000 -0.120 0.000 0.805 36 A HN 0.435 nan 8.150 nan 0.000 0.449 37 L N -1.159 120.036 121.223 -0.047 0.000 2.551 37 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 37 L C 0.873 177.737 176.870 -0.010 0.000 1.153 37 L CA 0.804 55.628 54.840 -0.027 0.000 0.851 37 L CB -0.806 41.236 42.059 -0.028 0.000 0.959 37 L HN 0.516 nan 8.230 nan 0.000 0.451 38 M N -1.685 117.914 119.600 -0.001 0.000 2.821 38 M HA 0.335 4.815 4.480 -0.000 0.000 0.294 38 M C -0.680 175.635 176.300 0.026 0.000 1.195 38 M CA -0.902 54.406 55.300 0.013 0.000 0.784 38 M CB 1.315 33.926 32.600 0.019 0.000 1.755 38 M HN -0.200 nan 8.290 nan 0.000 0.477 39 D N 1.247 121.664 120.400 0.029 0.000 2.253 39 D HA 0.216 4.856 4.640 -0.000 0.000 0.249 39 D C -0.411 175.919 176.300 0.049 0.000 1.049 39 D CA -0.122 53.898 54.000 0.033 0.000 0.929 39 D CB 0.836 41.650 40.800 0.023 0.000 1.176 39 D HN 0.409 nan 8.370 nan 0.000 0.437 40 K N -0.723 119.708 120.400 0.052 0.000 3.451 40 K HA -0.148 4.172 4.320 -0.000 0.000 0.273 40 K C -2.447 174.211 176.600 0.095 0.000 0.944 40 K CA 0.163 56.485 56.287 0.058 0.000 0.734 40 K CB -1.798 30.724 32.500 0.037 0.000 1.437 40 K HN 0.323 nan 8.250 nan 0.000 0.454 41 P HA 0.208 nan 4.420 nan 0.000 0.276 41 P C -0.353 177.116 177.300 0.282 0.000 1.243 41 P CA -0.310 62.971 63.100 0.302 0.000 0.768 41 P CB 1.074 32.982 31.700 0.347 0.000 0.856 42 V N 4.112 124.115 119.914 0.148 0.000 2.686 42 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 42 V C 0.107 175.724 176.094 -0.794 0.000 1.065 42 V CA -0.897 61.247 62.300 -0.260 0.000 0.894 42 V CB 2.245 33.983 31.823 -0.142 0.000 1.004 42 V HN 0.413 nan 8.190 nan 0.000 0.424 43 K N 3.919 123.438 120.400 -1.467 0.000 2.322 43 K HA 0.406 4.726 4.320 -0.000 0.000 0.283 43 K C 0.249 176.441 176.600 -0.680 0.000 1.042 43 K CA -0.181 55.114 56.287 -1.653 0.000 0.958 43 K CB 0.787 32.484 32.500 -1.338 0.000 0.984 43 K HN 0.652 nan 8.250 nan 0.000 0.473 44 L N 2.501 123.452 121.223 -0.454 0.000 2.347 44 L HA 0.336 4.676 4.340 -0.000 0.000 0.196 44 L C 0.442 177.235 176.870 -0.129 0.000 1.072 44 L CA 0.181 54.900 54.840 -0.202 0.000 0.817 44 L CB 0.375 42.380 42.059 -0.091 0.000 1.029 44 L HN 0.781 nan 8.230 nan 0.000 0.478 45 A N -1.135 121.628 122.820 -0.094 0.000 2.608 45 A HA 0.608 4.928 4.320 -0.000 0.000 0.292 45 A C -1.182 176.358 177.584 -0.074 0.000 1.066 45 A CA -0.270 51.727 52.037 -0.066 0.000 0.676 45 A CB 1.792 20.838 19.000 0.076 0.000 1.277 45 A HN -0.118 nan 8.150 nan 0.000 0.413 46 S N 0.739 116.282 115.700 -0.260 0.000 2.737 46 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 46 S C -1.668 172.668 174.600 -0.441 0.000 1.150 46 S CA -0.486 57.601 58.200 -0.187 0.000 1.077 46 S CB 0.269 63.413 63.200 -0.094 0.000 1.075 46 S HN 0.719 nan 8.310 nan 0.000 0.476 47 H N 3.195 122.337 119.070 0.120 0.000 2.771 47 H HA 0.534 5.090 4.556 -0.000 0.000 0.361 47 H C 0.593 176.012 175.328 0.152 0.000 1.108 47 H CA -0.491 55.627 56.048 0.116 0.000 1.201 47 H CB 1.620 31.447 29.762 0.109 0.000 1.681 47 H HN 0.748 nan 8.280 nan 0.000 0.534 48 R N 0.421 121.028 120.500 0.178 0.000 3.630 48 R HA -0.246 4.094 4.340 -0.000 0.000 0.547 48 R C 1.300 177.530 176.300 -0.116 0.000 0.241 48 R CA 1.994 58.117 56.100 0.039 0.000 1.698 48 R CB -0.652 29.700 30.300 0.087 0.000 0.916 48 R HN 0.804 nan 8.270 nan 0.000 0.601 49 E N 1.523 121.476 120.200 -0.413 0.000 2.511 49 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 49 E C -0.236 176.088 176.600 -0.460 0.000 1.066 49 E CA 0.798 56.912 56.400 -0.478 0.000 0.871 49 E CB 0.044 29.404 29.700 -0.566 0.000 0.863 49 E HN 0.294 nan 8.360 nan 0.000 0.520 50 F N 1.822 121.814 119.950 0.070 0.000 2.313 50 F HA 0.306 4.833 4.527 -0.000 0.000 0.369 50 F C 0.200 176.052 175.800 0.088 0.000 1.109 50 F CA -0.561 57.490 58.000 0.084 0.000 1.132 50 F CB 1.489 40.554 39.000 0.108 0.000 1.291 50 F HN -0.330 nan 8.300 nan 0.000 0.496 51 T N 2.039 116.729 114.554 0.227 0.000 2.771 51 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 51 T C -0.085 174.772 174.700 0.262 0.000 0.982 51 T CA -0.549 61.677 62.100 0.209 0.000 0.978 51 T CB 1.202 70.179 68.868 0.181 0.000 0.930 51 T HN 0.401 nan 8.240 nan 0.000 0.447 52 T N 3.243 117.950 114.554 0.255 0.000 2.824 52 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 52 T C -1.191 173.669 174.700 0.267 0.000 0.993 52 T CA -0.628 61.618 62.100 0.244 0.000 0.967 52 T CB 0.798 69.757 68.868 0.151 0.000 0.960 52 T HN 0.467 nan 8.240 nan 0.000 0.441 53 W N 1.661 122.978 121.300 0.028 0.000 2.781 53 W HA 0.660 5.320 4.660 -0.000 0.000 0.345 53 W C 0.147 176.673 176.519 0.012 0.000 1.085 53 W CA -1.061 56.293 57.345 0.016 0.000 1.198 53 W CB 1.416 30.883 29.460 0.011 0.000 1.423 53 W HN 0.378 nan 8.180 nan 0.000 0.532 54 R N 1.571 122.181 120.500 0.184 0.000 2.664 54 R HA 0.887 5.226 4.340 -0.000 0.000 0.286 54 R C -0.607 175.786 176.300 0.156 0.000 0.967 54 R CA -0.368 55.805 56.100 0.121 0.000 0.933 54 R CB 1.518 31.842 30.300 0.041 0.000 1.146 54 R HN 0.642 nan 8.270 nan 0.000 0.468 55 A N 2.314 125.201 122.820 0.113 0.000 2.533 55 A HA 0.491 4.811 4.320 -0.000 0.000 0.293 55 A C -1.559 176.057 177.584 0.054 0.000 1.228 55 A CA -0.680 51.416 52.037 0.098 0.000 0.689 55 A CB 1.749 20.813 19.000 0.107 0.000 1.303 55 A HN 0.685 nan 8.150 nan 0.000 0.444 56 E N -0.491 119.735 120.200 0.043 0.000 2.222 56 E HA 0.571 4.920 4.350 -0.000 0.000 0.267 56 E C -2.136 174.475 176.600 0.018 0.000 0.884 56 E CA -0.623 55.791 56.400 0.025 0.000 0.764 56 E CB 2.093 31.806 29.700 0.022 0.000 1.169 56 E HN 0.394 nan 8.360 nan 0.000 0.413 57 L N 3.941 125.169 121.223 0.009 0.000 2.404 57 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 57 L C -1.019 175.852 176.870 0.001 0.000 0.980 57 L CA -0.098 54.744 54.840 0.004 0.000 0.836 57 L CB 1.382 43.442 42.059 0.000 0.000 1.238 57 L HN 0.544 nan 8.230 nan 0.000 0.408 58 D N 4.350 124.750 120.400 0.001 0.000 2.701 58 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 58 D C 1.138 177.438 176.300 0.001 0.000 1.155 58 D CA 1.540 55.540 54.000 0.000 0.000 0.649 58 D CB -0.914 39.885 40.800 -0.002 0.000 1.050 58 D HN 1.151 nan 8.370 nan 0.000 0.425 59 G N -0.844 107.958 108.800 0.003 0.000 2.148 59 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 59 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 59 G C 0.178 175.078 174.900 0.001 0.000 0.981 59 G CA 0.647 45.748 45.100 0.003 0.000 0.670 59 G HN 0.440 nan 8.290 nan 0.000 0.528 60 K N 0.344 120.745 120.400 0.001 0.000 2.316 60 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 60 K C -2.911 173.689 176.600 -0.001 0.000 0.934 60 K CA -2.040 54.246 56.287 -0.002 0.000 0.802 60 K CB 2.716 35.212 32.500 -0.007 0.000 1.171 60 K HN -0.056 nan 8.250 nan 0.000 0.426 61 P HA 0.143 nan 4.420 nan 0.000 0.271 61 P C -0.826 176.471 177.300 -0.005 0.000 1.216 61 P CA -0.337 62.764 63.100 0.001 0.000 0.771 61 P CB 0.686 32.384 31.700 -0.002 0.000 0.864 62 V N 4.853 124.771 119.914 0.006 0.000 2.760 62 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 62 V C -0.202 175.906 176.094 0.022 0.000 1.077 62 V CA -0.684 61.617 62.300 0.001 0.000 0.910 62 V CB 2.301 34.126 31.823 0.004 0.000 1.008 62 V HN 0.386 nan 8.190 nan 0.000 0.424 63 I N 4.393 124.969 120.570 0.010 0.000 2.392 63 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 63 I C -0.245 175.908 176.117 0.061 0.000 0.985 63 I CA -0.473 60.854 61.300 0.044 0.000 1.221 63 I CB 1.875 39.890 38.000 0.025 0.000 1.366 63 I HN 0.251 nan 8.210 nan 0.000 0.467 64 V N 5.544 125.525 119.914 0.112 0.000 2.417 64 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 64 V C -0.280 175.902 176.094 0.148 0.000 1.024 64 V CA -0.481 61.882 62.300 0.105 0.000 0.861 64 V CB 2.000 33.867 31.823 0.073 0.000 0.985 64 V HN 0.908 nan 8.190 nan 0.000 0.436 65 C N 4.913 124.295 119.300 0.136 0.000 2.642 65 C HA 0.677 5.137 4.460 -0.000 0.000 0.344 65 C C 0.416 175.508 174.990 0.169 0.000 1.110 65 C CA -0.385 58.737 59.018 0.172 0.000 1.298 65 C CB 1.059 28.905 27.740 0.177 0.000 1.827 65 C HN 1.063 nan 8.230 nan 0.000 0.467 66 S N 3.354 119.160 115.700 0.177 0.000 2.580 66 S HA 0.415 4.885 4.470 -0.000 0.000 0.274 66 S C 0.907 175.632 174.600 0.208 0.000 1.329 66 S CA 0.407 58.689 58.200 0.137 0.000 1.036 66 S CB 1.352 64.595 63.200 0.072 0.000 0.919 66 S HN 1.065 nan 8.310 nan 0.000 0.515 67 T N -1.305 113.326 114.554 0.130 0.000 2.990 67 T HA 0.528 4.878 4.350 -0.000 0.000 0.250 67 T C 1.203 175.907 174.700 0.008 0.000 1.041 67 T CA 0.281 62.478 62.100 0.161 0.000 1.010 67 T CB -0.879 68.053 68.868 0.107 0.000 1.003 67 T HN 1.906 nan 8.240 nan 0.000 0.499 68 G N 1.531 110.284 108.800 -0.080 0.000 2.782 68 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.228 68 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.228 68 G C -0.606 174.254 174.900 -0.066 0.000 1.372 68 G CA -0.503 44.516 45.100 -0.135 0.000 0.862 68 G HN 0.633 nan 8.290 nan 0.000 0.547 69 I N 2.185 122.714 120.570 -0.068 0.000 2.395 69 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 69 I C 1.110 177.214 176.117 -0.022 0.000 1.023 69 I CA 1.207 62.484 61.300 -0.037 0.000 1.350 69 I CB 0.724 38.697 38.000 -0.044 0.000 1.409 69 I HN 2.015 nan 8.210 nan 0.000 0.507 70 G N 3.887 112.683 108.800 -0.007 0.000 2.662 70 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 70 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 70 G C 0.514 175.415 174.900 0.001 0.000 1.271 70 G CA -0.491 44.608 45.100 -0.002 0.000 0.816 70 G HN 0.930 nan 8.290 nan 0.000 0.608 71 G N 0.662 109.460 108.800 -0.002 0.000 2.545 71 G HA2 0.003 3.963 3.960 -0.000 0.000 0.217 71 G HA3 0.003 3.963 3.960 -0.000 0.000 0.217 71 G C 0.197 175.098 174.900 0.003 0.000 1.218 71 G CA 2.336 47.432 45.100 -0.006 0.000 0.787 71 G HN 0.734 nan 8.290 nan 0.000 0.571 72 P HA -0.202 nan 4.420 nan 0.000 0.212 72 P C 2.549 179.876 177.300 0.044 0.000 1.174 72 P CA 2.887 65.989 63.100 0.004 0.000 0.934 72 P CB -0.421 31.279 31.700 -0.001 0.000 0.791 73 S N -2.092 113.649 115.700 0.068 0.000 2.399 73 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 73 S C 1.950 176.684 174.600 0.224 0.000 1.022 73 S CA 2.016 60.325 58.200 0.182 0.000 0.983 73 S CB -2.013 61.245 63.200 0.097 0.000 0.803 73 S HN 0.127 nan 8.310 nan 0.000 0.480 74 T N 3.050 117.669 114.554 0.107 0.000 2.684 74 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 74 T C 2.335 177.032 174.700 -0.005 0.000 1.036 74 T CA 2.041 64.176 62.100 0.059 0.000 1.148 74 T CB -0.872 67.995 68.868 -0.002 0.000 0.863 74 T HN 0.811 nan 8.240 nan 0.000 0.436 75 S N 1.303 116.998 115.700 -0.008 0.000 2.400 75 S HA -0.084 4.386 4.470 -0.000 0.000 0.232 75 S C 2.059 176.656 174.600 -0.005 0.000 1.025 75 S CA 0.933 59.129 58.200 -0.007 0.000 0.993 75 S CB -0.806 62.478 63.200 0.140 0.000 0.808 75 S HN 0.532 nan 8.310 nan 0.000 0.478 76 I N 2.071 122.626 120.570 -0.026 0.000 2.162 76 I HA -0.080 4.090 4.170 -0.000 0.000 0.238 76 I C 3.194 179.190 176.117 -0.202 0.000 1.076 76 I CA 1.091 62.303 61.300 -0.146 0.000 1.353 76 I CB -1.030 36.791 38.000 -0.298 0.000 1.063 76 I HN 0.441 nan 8.210 nan 0.000 0.408 77 A N 0.844 123.552 122.820 -0.188 0.000 1.892 77 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 77 A C 2.437 179.996 177.584 -0.043 0.000 1.188 77 A CA 2.137 54.083 52.037 -0.152 0.000 0.631 77 A CB -1.098 17.956 19.000 0.090 0.000 0.822 77 A HN 0.262 nan 8.150 nan 0.000 0.447 78 V N 0.124 119.976 119.914 -0.103 0.000 2.261 78 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 78 V C 2.630 178.649 176.094 -0.125 0.000 1.047 78 V CA 2.486 64.623 62.300 -0.271 0.000 1.015 78 V CB -0.855 30.605 31.823 -0.604 0.000 0.642 78 V HN 0.764 nan 8.190 nan 0.000 0.446 79 E N 0.981 121.128 120.200 -0.088 0.000 2.070 79 E HA -0.263 4.086 4.350 -0.000 0.000 0.197 79 E C 2.077 178.703 176.600 0.043 0.000 1.004 79 E CA 2.157 58.557 56.400 -0.000 0.000 0.805 79 E CB -0.343 29.384 29.700 0.044 0.000 0.744 79 E HN 0.693 nan 8.360 nan 0.000 0.451 80 E N -0.225 119.987 120.200 0.021 0.000 2.152 80 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 80 E C 2.306 178.947 176.600 0.067 0.000 0.983 80 E CA 0.855 57.275 56.400 0.034 0.000 0.818 80 E CB -0.116 29.579 29.700 -0.009 0.000 0.758 80 E HN 0.314 nan 8.360 nan 0.000 0.467 81 L N 0.638 121.930 121.223 0.115 0.000 2.093 81 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 81 L C 2.558 179.542 176.870 0.190 0.000 1.085 81 L CA 0.846 55.788 54.840 0.170 0.000 0.755 81 L CB -0.363 41.875 42.059 0.299 0.000 0.904 81 L HN 0.133 nan 8.230 nan 0.000 0.435 82 A N -0.583 122.398 122.820 0.268 0.000 1.902 82 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 82 A C 2.206 179.858 177.584 0.113 0.000 1.181 82 A CA 1.355 53.527 52.037 0.226 0.000 0.623 82 A CB -0.409 18.720 19.000 0.215 0.000 0.818 82 A HN 0.455 nan 8.150 nan 0.000 0.443 83 Q N -1.082 118.772 119.800 0.090 0.000 2.135 83 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 83 Q C 1.405 177.434 176.000 0.049 0.000 0.981 83 Q CA 1.060 56.900 55.803 0.061 0.000 0.856 83 Q CB -0.233 28.539 28.738 0.055 0.000 0.902 83 Q HN 0.470 nan 8.270 nan 0.000 0.425 84 L N -1.192 120.061 121.223 0.050 0.000 2.599 84 L HA 0.079 4.419 4.340 -0.000 0.000 0.230 84 L C 1.350 178.232 176.870 0.021 0.000 1.141 84 L CA 1.580 56.440 54.840 0.032 0.000 0.877 84 L CB -0.124 41.953 42.059 0.031 0.000 1.009 84 L HN 0.414 nan 8.230 nan 0.000 0.447 85 G N -1.568 107.248 108.800 0.026 0.000 2.192 85 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.193 85 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.193 85 G C 0.388 175.273 174.900 -0.024 0.000 0.999 85 G CA -0.443 44.661 45.100 0.007 0.000 0.659 85 G HN 0.080 nan 8.290 nan 0.000 0.503 86 I N 0.955 121.497 120.570 -0.047 0.000 2.648 86 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 86 I C 1.321 177.322 176.117 -0.193 0.000 1.153 86 I CA 0.267 61.442 61.300 -0.207 0.000 1.426 86 I CB 1.059 38.824 38.000 -0.392 0.000 1.381 86 I HN 0.063 nan 8.210 nan 0.000 0.571 87 R N 2.837 123.193 120.500 -0.240 0.000 2.435 87 R HA 0.183 4.523 4.340 -0.000 0.000 0.221 87 R C -0.098 176.144 176.300 -0.096 0.000 0.885 87 R CA 0.327 56.378 56.100 -0.081 0.000 1.018 87 R CB 0.383 30.665 30.300 -0.030 0.000 1.259 87 R HN 0.532 nan 8.270 nan 0.000 0.597 88 T N 1.341 115.719 114.554 -0.293 0.000 2.812 88 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 88 T C -0.829 173.639 174.700 -0.386 0.000 0.990 88 T CA -0.285 61.709 62.100 -0.175 0.000 0.960 88 T CB 1.226 70.037 68.868 -0.095 0.000 0.948 88 T HN -0.160 nan 8.240 nan 0.000 0.438 89 F N 2.589 122.536 119.950 -0.005 0.000 2.477 89 F HA 0.541 5.068 4.527 -0.000 0.000 0.335 89 F C -0.154 175.642 175.800 -0.007 0.000 1.130 89 F CA -1.085 56.912 58.000 -0.005 0.000 0.948 89 F CB 1.318 40.310 39.000 -0.013 0.000 1.154 89 F HN 0.186 nan 8.300 nan 0.000 0.439 90 L N 4.390 125.692 121.223 0.131 0.000 2.298 90 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 90 L C -0.031 176.886 176.870 0.080 0.000 1.013 90 L CA -0.656 54.230 54.840 0.078 0.000 0.824 90 L CB 1.718 43.795 42.059 0.030 0.000 1.221 90 L HN 0.614 nan 8.230 nan 0.000 0.418 91 R N 3.954 124.493 120.500 0.065 0.000 2.297 91 R HA 0.472 4.812 4.340 -0.000 0.000 0.308 91 R C -0.952 175.363 176.300 0.026 0.000 1.029 91 R CA -0.479 55.650 56.100 0.048 0.000 0.929 91 R CB 1.308 31.629 30.300 0.035 0.000 1.046 91 R HN 0.462 nan 8.270 nan 0.000 0.461 92 I N 4.067 124.651 120.570 0.023 0.000 2.418 92 I HA 0.512 4.682 4.170 -0.000 0.000 0.287 92 I C -0.624 175.498 176.117 0.010 0.000 1.008 92 I CA -0.031 61.275 61.300 0.011 0.000 1.104 92 I CB 1.310 39.314 38.000 0.006 0.000 1.264 92 I HN 0.847 nan 8.210 nan 0.000 0.438 93 G N 4.667 113.471 108.800 0.007 0.000 3.015 93 G HA2 0.714 4.674 3.960 -0.000 0.000 0.281 93 G HA3 0.714 4.674 3.960 -0.000 0.000 0.281 93 G C -1.015 173.891 174.900 0.011 0.000 1.386 93 G CA -0.405 44.700 45.100 0.009 0.000 0.959 93 G HN 0.587 nan 8.290 nan 0.000 0.522 94 T N -2.844 111.720 114.554 0.016 0.000 2.885 94 T HA 0.745 5.095 4.350 -0.000 0.000 0.285 94 T C -0.474 174.245 174.700 0.030 0.000 1.019 94 T CA -0.658 61.456 62.100 0.023 0.000 1.010 94 T CB 2.085 70.969 68.868 0.026 0.000 1.022 94 T HN 0.855 nan 8.240 nan 0.000 0.466 95 T N 0.040 114.611 114.554 0.028 0.000 2.821 95 T HA 0.689 5.039 4.350 -0.000 0.000 0.306 95 T C -0.594 174.118 174.700 0.021 0.000 1.313 95 T CA -0.413 61.702 62.100 0.025 0.000 1.012 95 T CB 1.428 70.301 68.868 0.009 0.000 1.298 95 T HN 1.174 nan 8.240 nan 0.000 0.502 96 G N 1.445 110.256 108.800 0.019 0.000 2.370 96 G HA2 0.648 4.608 3.960 -0.000 0.000 0.317 96 G HA3 0.648 4.608 3.960 -0.000 0.000 0.317 96 G C -0.051 174.847 174.900 -0.003 0.000 1.162 96 G CA -0.235 44.872 45.100 0.011 0.000 0.922 96 G HN 0.974 nan 8.290 nan 0.000 0.454 97 A N 2.148 124.948 122.820 -0.034 0.000 2.388 97 A HA 0.521 4.841 4.320 -0.000 0.000 0.257 97 A C 1.100 178.638 177.584 -0.077 0.000 1.095 97 A CA -0.362 51.623 52.037 -0.087 0.000 0.791 97 A CB 0.217 19.142 19.000 -0.124 0.000 1.029 97 A HN 1.283 nan 8.150 nan 0.000 0.489 98 I N -1.887 118.614 120.570 -0.116 0.000 4.154 98 I HA 0.232 4.402 4.170 -0.000 0.000 0.334 98 I C -0.061 176.003 176.117 -0.088 0.000 1.371 98 I CA -0.312 60.942 61.300 -0.077 0.000 1.110 98 I CB 0.193 38.136 38.000 -0.095 0.000 1.085 98 I HN 0.337 nan 8.210 nan 0.000 0.398 99 Q N 2.884 122.584 119.800 -0.167 0.000 2.241 99 Q HA 0.365 4.705 4.340 -0.000 0.000 0.254 99 Q C -1.802 174.063 176.000 -0.224 0.000 0.917 99 Q CA -2.108 53.574 55.803 -0.202 0.000 0.919 99 Q CB 1.710 30.217 28.738 -0.385 0.000 1.237 99 Q HN 0.056 nan 8.270 nan 0.000 0.434 100 P HA -0.139 nan 4.420 nan 0.000 0.223 100 P C 0.744 178.023 177.300 -0.035 0.000 1.151 100 P CA 1.349 64.426 63.100 -0.039 0.000 0.787 100 P CB 0.146 31.862 31.700 0.028 0.000 0.788 101 H N -1.335 117.702 119.070 -0.054 0.000 2.548 101 H HA 0.231 4.787 4.556 -0.000 0.000 0.265 101 H C 0.641 175.920 175.328 -0.082 0.000 0.969 101 H CA -0.288 55.733 56.048 -0.045 0.000 1.155 101 H CB -0.451 29.293 29.762 -0.031 0.000 1.394 101 H HN 0.118 nan 8.280 nan 0.000 0.570 102 I N 3.126 123.367 120.570 -0.548 0.000 2.342 102 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 102 I C -0.191 175.846 176.117 -0.132 0.000 1.010 102 I CA -0.397 60.649 61.300 -0.423 0.000 1.308 102 I CB 0.871 38.513 38.000 -0.597 0.000 1.400 102 I HN 0.108 nan 8.210 nan 0.000 0.488 103 N N 4.905 123.609 118.700 0.008 0.000 2.443 103 N HA 0.335 5.075 4.740 -0.000 0.000 0.293 103 N C -0.622 174.908 175.510 0.033 0.000 1.159 103 N CA -0.591 52.475 53.050 0.027 0.000 0.904 103 N CB 2.133 40.655 38.487 0.059 0.000 1.214 103 N HN 0.157 nan 8.380 nan 0.000 0.513 104 V N 0.821 120.751 119.914 0.026 0.000 2.540 104 V HA 0.270 4.390 4.120 -0.000 0.000 0.297 104 V C 1.548 177.672 176.094 0.049 0.000 1.024 104 V CA 1.139 63.458 62.300 0.031 0.000 1.105 104 V CB 0.039 31.878 31.823 0.027 0.000 0.938 104 V HN 1.064 nan 8.190 nan 0.000 0.482 105 G N 3.626 112.461 108.800 0.059 0.000 2.284 105 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 105 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 105 G C -0.062 174.891 174.900 0.088 0.000 1.009 105 G CA -0.048 45.106 45.100 0.090 0.000 0.625 105 G HN 0.669 nan 8.290 nan 0.000 0.501 106 D N 0.593 121.034 120.400 0.069 0.000 2.382 106 D HA 0.462 5.102 4.640 -0.000 0.000 0.240 106 D C 0.537 176.848 176.300 0.018 0.000 1.146 106 D CA 0.131 54.166 54.000 0.058 0.000 0.897 106 D CB 1.695 42.600 40.800 0.177 0.000 1.197 106 D HN 0.244 nan 8.370 nan 0.000 0.432 107 V N 2.490 122.377 119.914 -0.045 0.000 2.435 107 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 107 V C 0.127 176.216 176.094 -0.008 0.000 1.030 107 V CA -0.729 61.529 62.300 -0.069 0.000 0.881 107 V CB 1.173 32.890 31.823 -0.177 0.000 0.983 107 V HN 0.275 nan 8.190 nan 0.000 0.445 108 L N 5.405 126.633 121.223 0.007 0.000 2.305 108 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 108 L C -0.612 176.257 176.870 -0.001 0.000 1.013 108 L CA -0.749 54.108 54.840 0.028 0.000 0.819 108 L CB 1.855 43.928 42.059 0.023 0.000 1.227 108 L HN 0.328 nan 8.230 nan 0.000 0.417 109 V N 2.050 121.964 119.914 0.000 0.000 2.394 109 V HA 0.299 4.419 4.120 -0.000 0.000 0.282 109 V C 0.329 176.420 176.094 -0.004 0.000 1.031 109 V CA -0.345 61.948 62.300 -0.012 0.000 0.881 109 V CB 1.719 33.527 31.823 -0.026 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.451 110 T N 3.523 118.072 114.554 -0.009 0.000 2.744 110 T HA 0.231 4.581 4.350 -0.000 0.000 0.291 110 T C 1.286 175.985 174.700 -0.002 0.000 0.957 110 T CA 0.049 62.143 62.100 -0.009 0.000 1.002 110 T CB 1.303 70.161 68.868 -0.016 0.000 0.919 110 T HN 0.943 nan 8.240 nan 0.000 0.468 111 T N 0.813 115.369 114.554 0.004 0.000 2.894 111 T HA 0.478 4.828 4.350 -0.000 0.000 0.258 111 T C 0.778 175.488 174.700 0.016 0.000 1.043 111 T CA 0.279 62.389 62.100 0.018 0.000 1.141 111 T CB 0.148 69.033 68.868 0.028 0.000 0.873 111 T HN 0.767 nan 8.240 nan 0.000 0.449 112 A N -0.075 122.746 122.820 0.000 0.000 2.586 112 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 112 A C -1.150 176.417 177.584 -0.028 0.000 1.086 112 A CA -0.836 51.198 52.037 -0.004 0.000 0.665 112 A CB 1.257 20.256 19.000 -0.003 0.000 1.279 112 A HN 0.192 nan 8.150 nan 0.000 0.423 113 S N -0.447 115.235 115.700 -0.031 0.000 2.542 113 S HA 0.584 5.054 4.470 -0.000 0.000 0.293 113 S C -0.544 174.006 174.600 -0.084 0.000 1.089 113 S CA -0.517 57.644 58.200 -0.064 0.000 0.961 113 S CB 1.721 64.893 63.200 -0.048 0.000 1.062 113 S HN 0.916 nan 8.310 nan 0.000 0.483 114 V N 3.365 123.176 119.914 -0.171 0.000 2.479 114 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 114 V C 0.622 176.636 176.094 -0.134 0.000 1.031 114 V CA 0.012 62.176 62.300 -0.226 0.000 1.038 114 V CB -0.144 31.348 31.823 -0.551 0.000 0.981 114 V HN 0.690 nan 8.190 nan 0.000 0.478 115 R N 5.443 125.919 120.500 -0.040 0.000 2.893 115 R HA 0.281 4.621 4.340 -0.000 0.000 0.243 115 R C 0.005 176.349 176.300 0.072 0.000 1.481 115 R CA -0.062 56.053 56.100 0.026 0.000 1.250 115 R CB -0.026 30.314 30.300 0.066 0.000 1.213 115 R HN 0.668 nan 8.270 nan 0.000 0.609 116 L N 2.632 123.900 121.223 0.075 0.000 2.978 116 L HA 0.163 4.503 4.340 -0.000 0.000 0.239 116 L C 0.159 177.117 176.870 0.146 0.000 1.293 116 L CA -0.289 54.661 54.840 0.184 0.000 1.085 116 L CB -0.638 41.567 42.059 0.243 0.000 1.432 116 L HN 0.528 nan 8.230 nan 0.000 0.512 117 D N -1.491 118.970 120.400 0.102 0.000 2.553 117 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 117 D C 0.686 177.032 176.300 0.076 0.000 1.062 117 D CA -0.362 53.681 54.000 0.071 0.000 1.085 117 D CB 1.975 42.800 40.800 0.041 0.000 1.350 117 D HN -0.059 nan 8.370 nan 0.000 0.575 118 G N -0.875 107.951 108.800 0.042 0.000 2.651 118 G HA2 0.200 4.160 3.960 -0.000 0.000 0.207 118 G HA3 0.200 4.160 3.960 -0.000 0.000 0.207 118 G C 1.321 176.211 174.900 -0.017 0.000 1.131 118 G CA 0.675 45.797 45.100 0.037 0.000 0.816 118 G HN 0.608 nan 8.290 nan 0.000 0.534 119 A N 1.739 124.508 122.820 -0.085 0.000 1.930 119 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 119 A C 2.701 180.381 177.584 0.160 0.000 1.175 119 A CA 2.425 54.380 52.037 -0.137 0.000 0.627 119 A CB -0.796 18.187 19.000 -0.028 0.000 0.815 119 A HN 0.761 nan 8.150 nan 0.000 0.443 120 S N 0.468 116.266 115.700 0.165 0.000 2.387 120 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 120 S C 1.830 176.578 174.600 0.248 0.000 1.035 120 S CA 1.674 60.005 58.200 0.218 0.000 1.014 120 S CB -0.898 62.374 63.200 0.119 0.000 0.836 120 S HN 0.478 nan 8.310 nan 0.000 0.466 121 L N 0.777 122.125 121.223 0.208 0.000 2.191 121 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 121 L C 2.614 179.588 176.870 0.173 0.000 1.103 121 L CA 1.556 56.509 54.840 0.188 0.000 0.769 121 L CB -0.878 41.294 42.059 0.187 0.000 0.908 121 L HN 0.520 nan 8.230 nan 0.000 0.438 122 H N -1.617 117.414 119.070 -0.066 0.000 2.559 122 H HA -0.048 4.508 4.556 -0.000 0.000 0.273 122 H C 1.536 176.560 175.328 -0.506 0.000 1.000 122 H CA 0.723 56.595 56.048 -0.293 0.000 1.195 122 H CB 0.288 29.810 29.762 -0.400 0.000 1.368 122 H HN 0.345 nan 8.280 nan 0.000 0.592 123 F N -0.225 119.751 119.950 0.043 0.000 2.592 123 F HA 0.411 4.938 4.527 -0.000 0.000 0.280 123 F C 0.960 176.679 175.800 -0.135 0.000 1.083 123 F CA 0.113 58.078 58.000 -0.058 0.000 1.365 123 F CB 0.903 39.850 39.000 -0.090 0.000 1.100 123 F HN -0.034 nan 8.300 nan 0.000 0.633 124 A N 0.118 122.967 122.820 0.048 0.000 2.589 124 A HA 0.608 4.928 4.320 -0.000 0.000 0.296 124 A C -2.783 174.832 177.584 0.052 0.000 1.062 124 A CA -1.449 50.553 52.037 -0.059 0.000 0.686 124 A CB 0.604 19.395 19.000 -0.348 0.000 1.282 124 A HN -0.187 nan 8.150 nan 0.000 0.404 125 P HA 0.101 nan 4.420 nan 0.000 0.270 125 P C 0.883 178.269 177.300 0.143 0.000 1.223 125 P CA -0.257 62.901 63.100 0.096 0.000 0.785 125 P CB 0.670 32.423 31.700 0.088 0.000 0.923 126 L N 1.828 123.121 121.223 0.118 0.000 2.129 126 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 126 L C 2.256 179.205 176.870 0.131 0.000 1.087 126 L CA 1.880 56.793 54.840 0.123 0.000 0.757 126 L CB -1.198 40.920 42.059 0.099 0.000 0.896 126 L HN 0.456 nan 8.230 nan 0.000 0.434 127 E N -1.042 119.232 120.200 0.124 0.000 2.338 127 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 127 E C 0.778 177.448 176.600 0.118 0.000 1.007 127 E CA 0.131 56.592 56.400 0.101 0.000 0.849 127 E CB -0.746 29.002 29.700 0.079 0.000 0.774 127 E HN 0.443 nan 8.360 nan 0.000 0.506 128 F N 4.172 124.145 119.950 0.039 0.000 2.456 128 F HA 0.199 4.726 4.527 -0.000 0.000 0.358 128 F C -1.980 173.839 175.800 0.032 0.000 1.095 128 F CA -2.551 55.471 58.000 0.037 0.000 1.216 128 F CB 0.748 39.775 39.000 0.045 0.000 1.125 128 F HN -0.165 nan 8.300 nan 0.000 0.549 129 P HA 0.116 nan 4.420 nan 0.000 0.282 129 P C -1.038 176.315 177.300 0.089 0.000 1.262 129 P CA -0.304 62.741 63.100 -0.092 0.000 0.773 129 P CB 1.191 32.757 31.700 -0.223 0.000 0.879 130 A N 4.224 127.114 122.820 0.117 0.000 3.052 130 A HA 0.195 4.515 4.320 -0.000 0.000 0.266 130 A C 0.405 178.028 177.584 0.065 0.000 1.855 130 A CA -0.231 51.876 52.037 0.116 0.000 1.473 130 A CB -1.077 17.963 19.000 0.067 0.000 1.038 130 A HN 0.482 nan 8.150 nan 0.000 0.619 131 V N 1.740 121.700 119.914 0.076 0.000 2.439 131 V HA 0.675 4.795 4.120 -0.000 0.000 0.282 131 V C 0.614 176.746 176.094 0.063 0.000 1.039 131 V CA -0.246 62.081 62.300 0.046 0.000 0.913 131 V CB 1.145 32.976 31.823 0.013 0.000 0.983 131 V HN 0.879 nan 8.190 nan 0.000 0.460 132 A N 4.468 127.318 122.820 0.051 0.000 2.386 132 A HA 0.372 4.692 4.320 -0.000 0.000 0.248 132 A C 0.139 177.770 177.584 0.079 0.000 1.082 132 A CA -0.050 52.019 52.037 0.053 0.000 0.789 132 A CB 0.127 19.147 19.000 0.033 0.000 1.025 132 A HN 1.081 nan 8.150 nan 0.000 0.490 133 D N 0.259 120.706 120.400 0.079 0.000 2.424 133 D HA 0.110 4.750 4.640 -0.000 0.000 0.244 133 D C 0.647 177.016 176.300 0.116 0.000 1.134 133 D CA -0.084 53.979 54.000 0.105 0.000 0.881 133 D CB 0.176 41.030 40.800 0.089 0.000 1.191 133 D HN 0.410 nan 8.370 nan 0.000 0.445 134 F N 2.726 122.686 119.950 0.018 0.000 2.134 134 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 134 F C 1.898 177.704 175.800 0.010 0.000 1.097 134 F CA 1.316 59.322 58.000 0.011 0.000 1.264 134 F CB 0.108 39.113 39.000 0.008 0.000 1.001 134 F HN 0.540 nan 8.300 nan 0.000 0.479 135 E N -0.471 119.724 120.200 -0.008 0.000 2.051 135 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 135 E C 2.330 178.848 176.600 -0.136 0.000 0.991 135 E CA 1.670 58.010 56.400 -0.100 0.000 0.799 135 E CB -0.421 29.291 29.700 0.021 0.000 0.748 135 E HN 0.455 nan 8.360 nan 0.000 0.449 136 C N 0.201 119.461 119.300 -0.067 0.000 2.432 136 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 136 C C 2.838 177.771 174.990 -0.095 0.000 1.249 136 C CA 1.166 60.151 59.018 -0.055 0.000 1.725 136 C CB -0.974 26.763 27.740 -0.005 0.000 2.028 136 C HN 0.519 nan 8.230 nan 0.000 0.477 137 T N 0.450 114.930 114.554 -0.122 0.000 2.708 137 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 137 T C 1.813 176.396 174.700 -0.195 0.000 1.037 137 T CA 2.165 64.186 62.100 -0.132 0.000 1.146 137 T CB -0.553 68.248 68.868 -0.112 0.000 0.865 137 T HN 0.580 nan 8.240 nan 0.000 0.435 138 T N 1.930 116.279 114.554 -0.343 0.000 2.720 138 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 138 T C 2.371 176.959 174.700 -0.186 0.000 1.037 138 T CA 1.251 63.149 62.100 -0.338 0.000 1.144 138 T CB -0.564 67.986 68.868 -0.529 0.000 0.864 138 T HN 0.446 nan 8.240 nan 0.000 0.444 139 A N 0.978 123.707 122.820 -0.152 0.000 1.902 139 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 139 A C 2.297 179.835 177.584 -0.077 0.000 1.181 139 A CA 1.292 53.273 52.037 -0.094 0.000 0.623 139 A CB -0.815 18.141 19.000 -0.072 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 L N -0.802 120.375 121.223 -0.078 0.000 2.027 140 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 140 L C 2.545 179.374 176.870 -0.068 0.000 1.074 140 L CA 0.989 55.792 54.840 -0.062 0.000 0.745 140 L CB -0.549 41.478 42.059 -0.053 0.000 0.898 140 L HN 0.231 nan 8.230 nan 0.000 0.433 141 V N -0.158 119.709 119.914 -0.080 0.000 2.287 141 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 141 V C 2.411 178.464 176.094 -0.068 0.000 1.053 141 V CA 1.943 64.199 62.300 -0.074 0.000 1.027 141 V CB -0.390 31.385 31.823 -0.079 0.000 0.646 141 V HN 0.440 nan 8.190 nan 0.000 0.447 142 E N -0.265 119.893 120.200 -0.070 0.000 2.072 142 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 142 E C 2.342 178.914 176.600 -0.046 0.000 0.985 142 E CA 1.158 57.525 56.400 -0.055 0.000 0.801 142 E CB -0.363 29.303 29.700 -0.056 0.000 0.750 142 E HN 0.581 nan 8.360 nan 0.000 0.452 143 A N 1.406 124.198 122.820 -0.047 0.000 1.892 143 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 143 A C 2.381 179.941 177.584 -0.040 0.000 1.188 143 A CA 2.051 54.065 52.037 -0.038 0.000 0.631 143 A CB -0.845 18.133 19.000 -0.037 0.000 0.822 143 A HN 0.331 nan 8.150 nan 0.000 0.447 144 A N -0.827 121.959 122.820 -0.056 0.000 1.933 144 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 144 A C 2.114 179.660 177.584 -0.063 0.000 1.175 144 A CA 1.999 53.991 52.037 -0.075 0.000 0.628 144 A CB -0.400 18.543 19.000 -0.095 0.000 0.814 144 A HN 0.554 nan 8.150 nan 0.000 0.444 145 K N 0.202 120.571 120.400 -0.052 0.000 2.057 145 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 145 K C 2.332 178.917 176.600 -0.025 0.000 1.050 145 K CA 1.613 57.876 56.287 -0.041 0.000 0.935 145 K CB -0.156 32.322 32.500 -0.037 0.000 0.715 145 K HN 0.619 nan 8.250 nan 0.000 0.439 146 S N 0.600 116.287 115.700 -0.021 0.000 2.453 146 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 146 S C 1.775 176.375 174.600 0.000 0.000 1.005 146 S CA 0.918 59.112 58.200 -0.011 0.000 0.949 146 S CB -0.445 62.748 63.200 -0.012 0.000 0.774 146 S HN 0.479 nan 8.310 nan 0.000 0.510 147 I N -1.948 118.625 120.570 0.006 0.000 3.883 147 I HA 0.586 4.756 4.170 -0.000 0.000 0.326 147 I C 1.405 177.557 176.117 0.058 0.000 1.283 147 I CA 0.424 61.745 61.300 0.035 0.000 1.161 147 I CB -0.093 37.939 38.000 0.054 0.000 1.012 147 I HN 0.320 nan 8.210 nan 0.000 0.421 148 G N 1.145 109.959 108.800 0.024 0.000 2.176 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 148 G C 0.611 175.526 174.900 0.026 0.000 0.979 148 G CA 0.009 45.124 45.100 0.025 0.000 0.641 148 G HN 1.033 nan 8.290 nan 0.000 0.530 149 A N 0.499 123.318 122.820 -0.002 0.000 2.531 149 A HA 0.538 4.858 4.320 -0.000 0.000 0.236 149 A C 1.069 178.588 177.584 -0.108 0.000 1.062 149 A CA 1.549 53.521 52.037 -0.108 0.000 0.760 149 A CB 0.171 18.908 19.000 -0.439 0.000 0.995 149 A HN 1.882 nan 8.150 nan 0.000 0.501 150 T N 1.607 116.106 114.554 -0.092 0.000 2.727 150 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 150 T C 0.038 174.595 174.700 -0.239 0.000 0.915 150 T CA 0.042 62.063 62.100 -0.132 0.000 1.066 150 T CB -0.324 68.502 68.868 -0.070 0.000 0.891 150 T HN 0.588 nan 8.240 nan 0.000 0.516 151 T N 5.305 119.668 114.554 -0.318 0.000 2.863 151 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 151 T C -0.940 173.483 174.700 -0.463 0.000 1.009 151 T CA -0.748 61.170 62.100 -0.304 0.000 0.989 151 T CB 0.941 69.708 68.868 -0.169 0.000 1.004 151 T HN 0.707 nan 8.240 nan 0.000 0.455 152 H N 0.961 120.022 119.070 -0.015 0.000 2.529 152 H HA 0.539 5.095 4.556 -0.000 0.000 0.348 152 H C -1.005 174.319 175.328 -0.007 0.000 1.079 152 H CA -0.519 55.532 56.048 0.006 0.000 1.198 152 H CB 1.763 31.536 29.762 0.018 0.000 1.521 152 H HN 0.251 nan 8.280 nan 0.000 0.514 153 V N 2.499 122.477 119.914 0.107 0.000 2.417 153 V HA 0.702 4.821 4.120 -0.000 0.000 0.291 153 V C 0.558 176.686 176.094 0.057 0.000 1.024 153 V CA -0.179 62.154 62.300 0.054 0.000 0.861 153 V CB 1.339 33.177 31.823 0.024 0.000 0.985 153 V HN 1.083 nan 8.190 nan 0.000 0.436 154 G N 3.224 112.045 108.800 0.034 0.000 2.364 154 G HA2 0.426 4.386 3.960 -0.000 0.000 0.286 154 G HA3 0.426 4.386 3.960 -0.000 0.000 0.286 154 G C -1.418 173.481 174.900 -0.003 0.000 1.241 154 G CA -0.470 44.643 45.100 0.022 0.000 0.887 154 G HN 0.466 nan 8.290 nan 0.000 0.484 155 V N 0.740 120.644 119.914 -0.017 0.000 2.607 155 V HA 0.603 4.723 4.120 -0.000 0.000 0.289 155 V C 0.326 176.368 176.094 -0.087 0.000 1.053 155 V CA -0.016 62.256 62.300 -0.046 0.000 0.996 155 V CB 1.351 33.146 31.823 -0.046 0.000 0.995 155 V HN 0.734 nan 8.190 nan 0.000 0.476 156 T N 3.661 118.150 114.554 -0.108 0.000 2.829 156 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 156 T C -0.006 174.560 174.700 -0.223 0.000 0.999 156 T CA -0.257 61.754 62.100 -0.148 0.000 0.983 156 T CB 1.552 70.365 68.868 -0.093 0.000 0.968 156 T HN 0.908 nan 8.240 nan 0.000 0.446 157 A N 2.561 125.181 122.820 -0.333 0.000 2.347 157 A HA 0.560 4.880 4.320 -0.000 0.000 0.287 157 A C 0.473 177.984 177.584 -0.122 0.000 1.199 157 A CA -0.355 51.440 52.037 -0.403 0.000 0.851 157 A CB 0.156 18.710 19.000 -0.744 0.000 1.118 157 A HN 0.629 nan 8.150 nan 0.000 0.525 158 S N 2.281 117.926 115.700 -0.092 0.000 2.448 158 S HA 0.523 4.993 4.470 -0.000 0.000 0.320 158 S C -0.018 174.590 174.600 0.013 0.000 1.071 158 S CA -0.294 57.896 58.200 -0.017 0.000 1.113 158 S CB 0.372 63.555 63.200 -0.028 0.000 0.972 158 S HN 1.045 nan 8.310 nan 0.000 0.465 159 S N 3.412 119.123 115.700 0.018 0.000 2.501 159 S HA 0.379 4.849 4.470 -0.000 0.000 0.301 159 S C 0.409 174.991 174.600 -0.030 0.000 1.096 159 S CA -0.610 57.581 58.200 -0.015 0.000 1.063 159 S CB 1.298 64.422 63.200 -0.126 0.000 1.042 159 S HN 0.690 nan 8.310 nan 0.000 0.494 160 D N 1.935 122.326 120.400 -0.015 0.000 2.348 160 D HA 0.097 4.737 4.640 -0.000 0.000 0.216 160 D C 0.811 177.095 176.300 -0.027 0.000 0.970 160 D CA 0.975 54.971 54.000 -0.007 0.000 0.889 160 D CB 0.130 40.943 40.800 0.023 0.000 0.912 160 D HN 0.740 nan 8.370 nan 0.000 0.524 161 T N -3.863 110.640 114.554 -0.084 0.000 2.916 161 T HA 0.307 4.657 4.350 -0.000 0.000 0.292 161 T C 0.511 175.152 174.700 -0.099 0.000 1.064 161 T CA -0.894 61.170 62.100 -0.059 0.000 1.011 161 T CB 1.283 70.105 68.868 -0.077 0.000 1.152 161 T HN -0.106 nan 8.240 nan 0.000 0.510 162 F N -0.308 119.519 119.950 -0.205 0.000 2.473 162 F HA 0.222 4.749 4.527 -0.000 0.000 0.294 162 F C 0.991 176.481 175.800 -0.517 0.000 1.103 162 F CA 0.594 58.364 58.000 -0.384 0.000 1.442 162 F CB 0.000 38.721 39.000 -0.465 0.000 1.097 162 F HN 0.654 nan 8.300 nan 0.000 0.547 163 Y N 0.722 120.989 120.300 -0.054 0.000 2.296 163 Y HA 0.170 4.720 4.550 -0.000 0.000 0.271 163 Y C -0.476 175.256 175.900 -0.280 0.000 1.102 163 Y CA 0.428 58.451 58.100 -0.129 0.000 1.147 163 Y CB -1.990 36.477 38.460 0.011 0.000 1.070 163 Y HN -0.209 nan 8.280 nan 0.000 0.495 164 P HA -0.082 nan 4.420 nan 0.000 0.216 164 P C 1.516 178.537 177.300 -0.466 0.000 1.153 164 P CA 2.201 65.161 63.100 -0.234 0.000 0.848 164 P CB -0.195 31.426 31.700 -0.132 0.000 0.787 165 G N -0.143 108.262 108.800 -0.659 0.000 2.509 165 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 165 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 165 G C 1.353 175.799 174.900 -0.756 0.000 1.124 165 G CA 0.262 44.686 45.100 -1.127 0.000 0.776 165 G HN 0.367 nan 8.290 nan 0.000 0.547 166 Q N -0.488 118.860 119.800 -0.755 0.000 2.189 166 Q HA 0.209 4.548 4.340 -0.000 0.000 0.221 166 Q C 0.050 175.710 176.000 -0.568 0.000 0.848 166 Q CA -0.306 54.805 55.803 -1.153 0.000 1.007 166 Q CB 0.392 28.356 28.738 -1.290 0.000 1.116 166 Q HN 0.539 nan 8.270 nan 0.000 0.481 167 E N 1.465 121.465 120.200 -0.332 0.000 2.294 167 E HA -0.253 4.097 4.350 -0.000 0.000 0.228 167 E C -0.777 175.690 176.600 -0.223 0.000 1.253 167 E CA 0.213 56.483 56.400 -0.217 0.000 0.716 167 E CB -0.342 29.383 29.700 0.043 0.000 1.184 167 E HN 0.342 nan 8.360 nan 0.000 0.374 168 R N -0.136 120.210 120.500 -0.257 0.000 2.298 168 R HA 0.151 4.491 4.340 -0.000 0.000 0.310 168 R C 0.361 176.578 176.300 -0.139 0.000 1.068 168 R CA -0.028 56.015 56.100 -0.095 0.000 0.957 168 R CB 0.446 30.724 30.300 -0.038 0.000 1.003 168 R HN 0.204 nan 8.270 nan 0.000 0.454 169 Y N -0.401 119.936 120.300 0.062 0.000 2.481 169 Y HA 0.015 4.565 4.550 -0.000 0.000 0.258 169 Y C 0.869 176.802 175.900 0.054 0.000 1.103 169 Y CA -0.041 58.091 58.100 0.053 0.000 1.287 169 Y CB 0.518 38.999 38.460 0.034 0.000 1.108 169 Y HN 0.498 nan 8.280 nan 0.000 0.529 170 D N 1.562 122.086 120.400 0.207 0.000 2.801 170 D HA 0.063 4.703 4.640 -0.000 0.000 0.232 170 D C -0.012 176.356 176.300 0.113 0.000 1.128 170 D CA 0.212 54.301 54.000 0.148 0.000 1.003 170 D CB -0.301 40.584 40.800 0.142 0.000 1.110 170 D HN 0.240 nan 8.370 nan 0.000 0.477 171 T N -2.659 111.933 114.554 0.064 0.000 2.888 171 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 171 T C 1.082 175.783 174.700 0.001 0.000 1.063 171 T CA -0.856 61.230 62.100 -0.024 0.000 1.010 171 T CB 0.712 69.543 68.868 -0.061 0.000 1.214 171 T HN 0.080 nan 8.240 nan 0.000 0.533 172 Y N 1.704 121.931 120.300 -0.121 0.000 2.102 172 Y HA -0.204 4.346 4.550 -0.000 0.000 0.280 172 Y C 2.621 178.498 175.900 -0.037 0.000 1.178 172 Y CA 2.826 60.880 58.100 -0.076 0.000 1.146 172 Y CB -0.493 37.911 38.460 -0.094 0.000 0.968 172 Y HN 0.757 nan 8.280 nan 0.000 0.504 173 S N -1.379 114.246 115.700 -0.125 0.000 2.470 173 S HA 0.216 4.686 4.470 -0.000 0.000 0.222 173 S C 1.832 176.384 174.600 -0.081 0.000 1.024 173 S CA 0.499 58.592 58.200 -0.179 0.000 0.931 173 S CB -0.358 62.846 63.200 0.008 0.000 0.791 173 S HN 1.054 nan 8.310 nan 0.000 0.513 174 G N 2.188 110.983 108.800 -0.009 0.000 2.168 174 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 174 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 174 G C -0.010 174.986 174.900 0.159 0.000 0.997 174 G CA 0.481 45.628 45.100 0.078 0.000 0.708 174 G HN 0.990 nan 8.290 nan 0.000 0.520 175 R N -1.537 119.018 120.500 0.093 0.000 2.803 175 R HA 0.818 5.158 4.340 -0.000 0.000 0.276 175 R C -0.950 175.361 176.300 0.017 0.000 0.978 175 R CA -1.115 55.059 56.100 0.122 0.000 0.939 175 R CB 2.260 32.616 30.300 0.094 0.000 1.179 175 R HN 0.180 nan 8.270 nan 0.000 0.472 176 V N 2.587 122.513 119.914 0.021 0.000 2.448 176 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 176 V C 0.163 176.314 176.094 0.096 0.000 1.025 176 V CA -1.070 61.202 62.300 -0.047 0.000 0.859 176 V CB 1.765 33.430 31.823 -0.263 0.000 0.988 176 V HN 0.677 nan 8.190 nan 0.000 0.431 177 V N 6.417 126.410 119.914 0.133 0.000 2.872 177 V HA -0.063 4.056 4.120 -0.000 0.000 0.302 177 V C 1.968 178.172 176.094 0.184 0.000 1.166 177 V CA 1.040 63.442 62.300 0.170 0.000 1.298 177 V CB 0.635 32.588 31.823 0.216 0.000 0.894 177 V HN 1.005 nan 8.190 nan 0.000 0.509 178 R N 3.850 124.428 120.500 0.130 0.000 2.113 178 R HA -0.270 4.070 4.340 -0.000 0.000 0.244 178 R C 1.969 178.309 176.300 0.067 0.000 1.142 178 R CA 2.764 58.919 56.100 0.092 0.000 0.953 178 R CB -0.629 29.711 30.300 0.067 0.000 0.860 178 R HN 1.005 nan 8.270 nan 0.000 0.438 179 H N -0.887 118.156 119.070 -0.045 0.000 2.394 179 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 179 H C 1.260 176.395 175.328 -0.322 0.000 1.113 179 H CA 2.554 58.472 56.048 -0.218 0.000 1.277 179 H CB -0.224 29.333 29.762 -0.342 0.000 1.370 179 H HN 0.303 nan 8.280 nan 0.000 0.506 180 F N -0.179 119.807 119.950 0.060 0.000 2.749 180 F HA 0.201 4.728 4.527 -0.000 0.000 0.300 180 F C 0.941 176.736 175.800 -0.008 0.000 1.103 180 F CA -0.230 57.783 58.000 0.020 0.000 1.342 180 F CB 0.325 39.377 39.000 0.086 0.000 1.098 180 F HN -0.177 nan 8.300 nan 0.000 0.586 181 K N 1.018 121.502 120.400 0.140 0.000 2.430 181 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 181 K C 1.097 177.732 176.600 0.058 0.000 1.063 181 K CA 0.896 57.266 56.287 0.138 0.000 1.071 181 K CB -0.005 32.566 32.500 0.118 0.000 0.899 181 K HN 0.409 nan 8.250 nan 0.000 0.473 182 G N 2.153 111.009 108.800 0.092 0.000 2.148 182 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.254 182 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.254 182 G C 0.899 175.744 174.900 -0.091 0.000 0.981 182 G CA 0.810 45.916 45.100 0.010 0.000 0.670 182 G HN 0.692 nan 8.290 nan 0.000 0.528 183 S N -0.740 114.917 115.700 -0.072 0.000 2.383 183 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 183 S C 2.268 176.650 174.600 -0.363 0.000 1.026 183 S CA 1.671 59.700 58.200 -0.285 0.000 0.981 183 S CB -0.262 62.963 63.200 0.042 0.000 0.818 183 S HN 0.697 nan 8.310 nan 0.000 0.472 184 M N 1.505 121.143 119.600 0.064 0.000 2.117 184 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 184 M C 2.380 178.709 176.300 0.048 0.000 1.065 184 M CA 2.073 57.502 55.300 0.216 0.000 1.114 184 M CB -0.290 32.499 32.600 0.316 0.000 1.361 184 M HN 0.524 nan 8.290 nan 0.000 0.408 185 E N -0.008 120.185 120.200 -0.012 0.000 2.085 185 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 185 E C 1.830 178.374 176.600 -0.094 0.000 0.994 185 E CA 1.459 57.838 56.400 -0.036 0.000 0.801 185 E CB -0.015 29.663 29.700 -0.037 0.000 0.743 185 E HN 0.545 nan 8.360 nan 0.000 0.453 186 E N -0.278 119.777 120.200 -0.241 0.000 2.047 186 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 186 E C 1.867 178.360 176.600 -0.179 0.000 0.987 186 E CA 1.188 57.399 56.400 -0.315 0.000 0.799 186 E CB -0.295 29.062 29.700 -0.571 0.000 0.752 186 E HN 0.509 nan 8.360 nan 0.000 0.449 187 W N 1.452 122.745 121.300 -0.012 0.000 2.363 187 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 187 W C 2.554 179.034 176.519 -0.066 0.000 1.212 187 W CA 0.196 57.510 57.345 -0.053 0.000 1.260 187 W CB -0.231 29.159 29.460 -0.117 0.000 1.131 187 W HN 0.162 nan 8.180 nan 0.000 0.530 188 Q N 0.372 120.257 119.800 0.141 0.000 2.061 188 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 188 Q C 2.525 178.559 176.000 0.057 0.000 0.984 188 Q CA 1.859 57.702 55.803 0.067 0.000 0.846 188 Q CB -0.602 28.159 28.738 0.038 0.000 0.902 188 Q HN 0.329 nan 8.270 nan 0.000 0.421 189 A N 0.523 123.365 122.820 0.037 0.000 1.972 189 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 189 A C 1.843 179.454 177.584 0.045 0.000 1.169 189 A CA 1.353 53.405 52.037 0.025 0.000 0.635 189 A CB -0.395 18.602 19.000 -0.005 0.000 0.810 189 A HN 0.330 nan 8.150 nan 0.000 0.446 190 M N -1.063 118.586 119.600 0.081 0.000 2.628 190 M HA 0.193 4.673 4.480 -0.000 0.000 0.232 190 M C 1.275 177.626 176.300 0.084 0.000 1.128 190 M CA 0.740 56.099 55.300 0.098 0.000 1.040 190 M CB 0.175 32.876 32.600 0.168 0.000 1.608 190 M HN 0.594 nan 8.290 nan 0.000 0.507 191 G N 0.540 109.383 108.800 0.072 0.000 2.143 191 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.249 191 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.249 191 G C 0.101 175.021 174.900 0.033 0.000 0.981 191 G CA -0.149 44.985 45.100 0.056 0.000 0.665 191 G HN 0.325 nan 8.290 nan 0.000 0.528 192 V N 1.527 121.461 119.914 0.033 0.000 2.617 192 V HA 0.102 4.222 4.120 -0.000 0.000 0.304 192 V C 1.928 177.969 176.094 -0.089 0.000 1.040 192 V CA 1.312 63.586 62.300 -0.042 0.000 1.149 192 V CB 1.074 32.853 31.823 -0.074 0.000 0.914 192 V HN 0.420 nan 8.190 nan 0.000 0.487 193 M N 3.191 122.722 119.600 -0.115 0.000 2.236 193 M HA 0.068 4.548 4.480 -0.000 0.000 0.266 193 M C 0.653 176.845 176.300 -0.181 0.000 1.070 193 M CA 1.184 56.399 55.300 -0.142 0.000 1.137 193 M CB -0.015 32.520 32.600 -0.109 0.000 1.378 193 M HN 0.976 nan 8.290 nan 0.000 0.426 194 N N -1.936 116.636 118.700 -0.214 0.000 3.127 194 N HA 0.139 4.879 4.740 -0.000 0.000 0.239 194 N C -2.019 173.334 175.510 -0.262 0.000 1.407 194 N CA -0.667 52.262 53.050 -0.201 0.000 0.891 194 N CB 1.054 39.479 38.487 -0.103 0.000 1.447 194 N HN -0.108 nan 8.380 nan 0.000 0.507 195 Y N -0.032 120.209 120.300 -0.099 0.000 2.360 195 Y HA 0.498 5.048 4.550 -0.000 0.000 0.337 195 Y C 0.404 176.240 175.900 -0.106 0.000 1.039 195 Y CA -0.085 57.941 58.100 -0.123 0.000 1.109 195 Y CB 1.510 39.878 38.460 -0.152 0.000 1.201 195 Y HN 0.810 nan 8.280 nan 0.000 0.458 196 E N 0.001 120.258 120.200 0.094 0.000 2.408 196 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 196 E C -1.059 175.556 176.600 0.025 0.000 1.025 196 E CA -0.724 55.701 56.400 0.042 0.000 0.881 196 E CB 1.155 30.869 29.700 0.023 0.000 1.660 196 E HN 0.450 nan 8.360 nan 0.000 0.458 197 M N -0.561 119.050 119.600 0.018 0.000 2.289 197 M HA 0.319 4.799 4.480 -0.000 0.000 0.335 197 M C -0.075 176.227 176.300 0.003 0.000 0.961 197 M CA 0.249 55.555 55.300 0.009 0.000 1.018 197 M CB 0.695 33.306 32.600 0.019 0.000 1.678 197 M HN 0.529 nan 8.290 nan 0.000 0.589 198 E N -0.827 119.372 120.200 -0.001 0.000 2.500 198 E HA 0.067 4.417 4.350 -0.000 0.000 0.217 198 E C 1.820 178.407 176.600 -0.022 0.000 0.848 198 E CA 0.646 57.040 56.400 -0.010 0.000 1.217 198 E CB 0.303 29.999 29.700 -0.006 0.000 1.217 198 E HN 0.296 nan 8.360 nan 0.000 0.573 199 S N 1.061 116.750 115.700 -0.018 0.000 2.382 199 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 199 S C 2.231 176.815 174.600 -0.028 0.000 1.027 199 S CA 1.087 59.273 58.200 -0.024 0.000 0.991 199 S CB -0.359 62.829 63.200 -0.020 0.000 0.823 199 S HN 0.234 nan 8.310 nan 0.000 0.469 200 A N 1.806 124.613 122.820 -0.021 0.000 1.883 200 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 200 A C 2.486 180.060 177.584 -0.016 0.000 1.186 200 A CA 2.321 54.354 52.037 -0.008 0.000 0.624 200 A CB -1.786 17.217 19.000 0.004 0.000 0.822 200 A HN 0.589 nan 8.150 nan 0.000 0.444 201 T N -0.060 114.476 114.554 -0.030 0.000 2.674 201 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 201 T C 1.878 176.477 174.700 -0.168 0.000 1.039 201 T CA 1.493 63.552 62.100 -0.068 0.000 1.150 201 T CB -0.454 68.386 68.868 -0.046 0.000 0.864 201 T HN 0.344 nan 8.240 nan 0.000 0.427 202 L N 1.172 122.310 121.223 -0.141 0.000 1.970 202 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 202 L C 2.226 178.991 176.870 -0.175 0.000 1.071 202 L CA 1.764 56.492 54.840 -0.187 0.000 0.751 202 L CB -0.754 41.235 42.059 -0.117 0.000 0.889 202 L HN 0.251 nan 8.230 nan 0.000 0.432 203 L N -1.384 119.786 121.223 -0.088 0.000 2.017 203 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 203 L C 2.401 179.253 176.870 -0.030 0.000 1.073 203 L CA 1.775 56.592 54.840 -0.038 0.000 0.745 203 L CB -1.338 40.724 42.059 0.005 0.000 0.894 203 L HN 0.312 nan 8.230 nan 0.000 0.432 204 T N 0.805 115.338 114.554 -0.035 0.000 2.708 204 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 204 T C 1.861 176.450 174.700 -0.185 0.000 1.037 204 T CA 2.056 64.148 62.100 -0.014 0.000 1.146 204 T CB -0.278 68.608 68.868 0.029 0.000 0.865 204 T HN 0.461 nan 8.240 nan 0.000 0.435 205 M N 0.046 119.403 119.600 -0.404 0.000 2.296 205 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 205 M C 2.188 178.233 176.300 -0.425 0.000 1.064 205 M CA 1.439 56.286 55.300 -0.755 0.000 1.109 205 M CB -0.943 30.682 32.600 -1.625 0.000 1.396 205 M HN 0.177 nan 8.290 nan 0.000 0.430 206 C N 1.214 120.343 119.300 -0.284 0.000 2.505 206 C HA 0.225 4.685 4.460 -0.000 0.000 0.279 206 C C 3.259 178.230 174.990 -0.032 0.000 1.316 206 C CA 0.869 59.801 59.018 -0.144 0.000 1.720 206 C CB -1.008 26.674 27.740 -0.098 0.000 2.050 206 C HN 0.760 nan 8.230 nan 0.000 0.493 207 A N 1.016 123.846 122.820 0.018 0.000 2.019 207 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 207 A C 2.159 179.826 177.584 0.138 0.000 1.164 207 A CA 2.116 54.241 52.037 0.147 0.000 0.644 207 A CB -0.580 18.605 19.000 0.308 0.000 0.805 207 A HN 0.697 nan 8.150 nan 0.000 0.449 208 S N -1.871 113.783 115.700 -0.077 0.000 2.556 208 S HA 0.158 4.628 4.470 -0.000 0.000 0.216 208 S C 0.917 175.470 174.600 -0.078 0.000 0.970 208 S CA 0.241 58.307 58.200 -0.223 0.000 0.912 208 S CB 0.049 62.912 63.200 -0.563 0.000 0.790 208 S HN 0.620 nan 8.310 nan 0.000 0.504 209 Q N 0.454 120.235 119.800 -0.031 0.000 2.084 209 Q HA 0.342 4.682 4.340 -0.000 0.000 0.230 209 Q C 0.536 176.556 176.000 0.033 0.000 0.806 209 Q CA -0.036 55.770 55.803 0.004 0.000 1.083 209 Q CB 0.986 29.721 28.738 -0.005 0.000 1.208 209 Q HN 0.618 nan 8.270 nan 0.000 0.462 210 G N 1.708 110.537 108.800 0.049 0.000 2.305 210 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 210 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 210 G C -0.213 174.732 174.900 0.075 0.000 1.036 210 G CA 0.341 45.479 45.100 0.064 0.000 0.887 210 G HN 0.284 nan 8.290 nan 0.000 0.505 211 L N -0.403 120.871 121.223 0.084 0.000 2.341 211 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 211 L C 0.952 177.907 176.870 0.142 0.000 1.005 211 L CA -1.105 53.818 54.840 0.139 0.000 0.818 211 L CB 1.504 43.681 42.059 0.196 0.000 1.259 211 L HN 0.090 nan 8.230 nan 0.000 0.418 212 R N 2.442 123.030 120.500 0.147 0.000 2.347 212 R HA 0.626 4.966 4.340 -0.000 0.000 0.304 212 R C -0.433 175.969 176.300 0.170 0.000 1.072 212 R CA -0.265 55.909 56.100 0.123 0.000 0.980 212 R CB 0.981 31.329 30.300 0.079 0.000 0.986 212 R HN 0.676 nan 8.270 nan 0.000 0.448 213 A N 1.809 124.704 122.820 0.126 0.000 2.414 213 A HA 0.794 5.114 4.320 -0.000 0.000 0.306 213 A C -0.520 177.106 177.584 0.070 0.000 1.054 213 A CA -0.625 51.485 52.037 0.121 0.000 0.724 213 A CB 2.172 21.219 19.000 0.077 0.000 1.267 213 A HN 0.748 nan 8.150 nan 0.000 0.418 214 G N -0.228 108.609 108.800 0.061 0.000 2.574 214 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 214 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 214 G C -1.193 173.722 174.900 0.025 0.000 1.298 214 G CA -0.554 44.563 45.100 0.028 0.000 0.952 214 G HN 1.151 nan 8.290 nan 0.000 0.477 215 M N 1.780 121.385 119.600 0.008 0.000 2.224 215 M HA 0.705 5.185 4.480 -0.000 0.000 0.281 215 M C -1.901 174.396 176.300 -0.005 0.000 1.025 215 M CA -0.791 54.512 55.300 0.004 0.000 0.954 215 M CB 1.883 34.483 32.600 0.000 0.000 1.639 215 M HN 0.708 nan 8.290 nan 0.000 0.461 216 V N 4.080 123.991 119.914 -0.005 0.000 2.925 216 V HA 1.052 5.172 4.120 -0.000 0.000 0.311 216 V C -1.603 174.486 176.094 -0.009 0.000 1.104 216 V CA 0.163 62.455 62.300 -0.013 0.000 0.954 216 V CB 2.046 33.855 31.823 -0.022 0.000 1.022 216 V HN 1.223 nan 8.190 nan 0.000 0.427 217 A N 3.522 126.335 122.820 -0.011 0.000 2.572 217 A HA 0.925 5.245 4.320 -0.000 0.000 0.295 217 A C -0.272 177.309 177.584 -0.006 0.000 1.072 217 A CA -0.155 51.880 52.037 -0.004 0.000 0.691 217 A CB 1.854 20.854 19.000 0.000 0.000 1.291 217 A HN 1.581 nan 8.150 nan 0.000 0.404 218 G N -0.130 108.672 108.800 0.004 0.000 2.348 218 G HA2 0.531 4.491 3.960 -0.000 0.000 0.312 218 G HA3 0.531 4.491 3.960 -0.000 0.000 0.312 218 G C -0.564 174.347 174.900 0.018 0.000 1.126 218 G CA -0.365 44.742 45.100 0.012 0.000 0.865 218 G HN 0.915 nan 8.290 nan 0.000 0.474 219 V N 3.183 123.110 119.914 0.021 0.000 2.455 219 V HA 0.159 4.279 4.120 -0.000 0.000 0.273 219 V C 1.207 177.316 176.094 0.026 0.000 1.045 219 V CA 0.012 62.323 62.300 0.018 0.000 0.976 219 V CB 0.851 32.682 31.823 0.013 0.000 0.993 219 V HN 0.774 nan 8.190 nan 0.000 0.475 220 I N 3.179 123.765 120.570 0.025 0.000 4.154 220 I HA 0.588 4.758 4.170 -0.000 0.000 0.334 220 I C 0.036 176.171 176.117 0.029 0.000 1.371 220 I CA 0.124 61.442 61.300 0.030 0.000 1.110 220 I CB 1.204 39.224 38.000 0.033 0.000 1.085 220 I HN 0.410 nan 8.210 nan 0.000 0.398 221 V N 1.395 121.322 119.914 0.023 0.000 2.950 221 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 221 V C -1.782 174.315 176.094 0.006 0.000 1.297 221 V CA -0.537 61.775 62.300 0.020 0.000 0.962 221 V CB 2.230 34.071 31.823 0.030 0.000 1.081 221 V HN 0.349 nan 8.190 nan 0.000 0.432 222 N N 5.320 124.021 118.700 0.003 0.000 2.437 222 N HA 0.355 5.095 4.740 -0.000 0.000 0.259 222 N C 0.680 176.193 175.510 0.004 0.000 0.983 222 N CA -0.568 52.477 53.050 -0.010 0.000 0.937 222 N CB 1.530 40.005 38.487 -0.020 0.000 1.122 222 N HN 0.611 nan 8.380 nan 0.000 0.499 223 R N 1.066 121.572 120.500 0.010 0.000 2.285 223 R HA -0.037 4.302 4.340 -0.000 0.000 0.213 223 R C 1.347 177.668 176.300 0.035 0.000 1.068 223 R CA 0.792 56.911 56.100 0.032 0.000 1.004 223 R CB -0.625 29.715 30.300 0.067 0.000 0.873 223 R HN 0.661 nan 8.270 nan 0.000 0.467 224 T N -2.708 111.857 114.554 0.019 0.000 3.160 224 T HA 0.018 4.368 4.350 -0.000 0.000 0.257 224 T C 1.439 176.151 174.700 0.020 0.000 1.147 224 T CA 0.550 62.662 62.100 0.020 0.000 1.064 224 T CB 0.206 69.079 68.868 0.008 0.000 0.949 224 T HN 0.288 nan 8.240 nan 0.000 0.526 225 Q N -0.161 119.652 119.800 0.020 0.000 2.620 225 Q HA 0.310 4.650 4.340 -0.000 0.000 0.232 225 Q C 0.372 176.388 176.000 0.027 0.000 0.836 225 Q CA 0.072 55.888 55.803 0.021 0.000 0.938 225 Q CB 0.659 29.407 28.738 0.016 0.000 1.242 225 Q HN 0.474 nan 8.270 nan 0.000 0.624 226 Q N -0.308 119.510 119.800 0.030 0.000 2.484 226 Q HA 0.294 4.634 4.340 -0.000 0.000 0.285 226 Q C -0.050 175.974 176.000 0.040 0.000 1.097 226 Q CA -0.331 55.495 55.803 0.038 0.000 0.802 226 Q CB 2.246 31.006 28.738 0.038 0.000 1.444 226 Q HN 0.043 nan 8.270 nan 0.000 0.429 227 E N 0.040 120.271 120.200 0.051 0.000 2.127 227 E HA 0.088 4.437 4.350 -0.000 0.000 0.191 227 E C 0.009 176.639 176.600 0.049 0.000 0.964 227 E CA 0.566 56.992 56.400 0.042 0.000 0.832 227 E CB 0.632 30.378 29.700 0.077 0.000 0.790 227 E HN 0.328 nan 8.360 nan 0.000 0.465 228 I N 2.332 122.954 120.570 0.087 0.000 2.404 228 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 228 I C -2.316 173.852 176.117 0.084 0.000 0.992 228 I CA -3.085 58.286 61.300 0.119 0.000 1.149 228 I CB 0.865 38.950 38.000 0.142 0.000 1.315 228 I HN -0.184 nan 8.210 nan 0.000 0.446 229 P HA 0.104 nan 4.420 nan 0.000 0.269 229 P C -0.664 176.664 177.300 0.047 0.000 1.217 229 P CA -0.178 62.957 63.100 0.059 0.000 0.783 229 P CB 0.450 32.187 31.700 0.061 0.000 0.898 230 N N 0.473 119.195 118.700 0.036 0.000 2.498 230 N HA 0.234 4.974 4.740 -0.000 0.000 0.287 230 N C 0.945 176.468 175.510 0.022 0.000 1.097 230 N CA -0.404 52.663 53.050 0.028 0.000 0.973 230 N CB 1.144 39.645 38.487 0.024 0.000 1.153 230 N HN 0.344 nan 8.380 nan 0.000 0.472 231 A N 1.250 124.080 122.820 0.017 0.000 2.067 231 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 231 A C 1.892 179.481 177.584 0.008 0.000 1.158 231 A CA 1.111 53.154 52.037 0.011 0.000 0.661 231 A CB -0.464 18.540 19.000 0.007 0.000 0.801 231 A HN 0.849 nan 8.150 nan 0.000 0.452 232 E N -0.593 119.613 120.200 0.010 0.000 2.058 232 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 232 E C 1.448 178.051 176.600 0.006 0.000 0.997 232 E CA 1.836 58.240 56.400 0.007 0.000 0.801 232 E CB -0.580 29.124 29.700 0.008 0.000 0.746 232 E HN 0.361 nan 8.360 nan 0.000 0.450 233 T N -1.071 113.488 114.554 0.009 0.000 3.182 233 T HA 0.285 4.635 4.350 -0.000 0.000 0.277 233 T C 1.381 176.089 174.700 0.013 0.000 1.013 233 T CA -0.317 61.789 62.100 0.010 0.000 0.900 233 T CB -0.176 68.700 68.868 0.013 0.000 1.098 233 T HN 0.122 nan 8.240 nan 0.000 0.543 234 M N 0.269 119.876 119.600 0.012 0.000 2.159 234 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 234 M C 2.126 178.432 176.300 0.010 0.000 1.063 234 M CA 1.695 57.004 55.300 0.014 0.000 1.110 234 M CB -0.004 32.602 32.600 0.011 0.000 1.374 234 M HN 0.177 nan 8.290 nan 0.000 0.411 235 K N -0.714 119.687 120.400 0.003 0.000 2.186 235 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 235 K C 1.962 178.560 176.600 -0.002 0.000 1.052 235 K CA 0.668 56.953 56.287 -0.003 0.000 0.965 235 K CB -0.023 32.471 32.500 -0.010 0.000 0.746 235 K HN 0.366 nan 8.250 nan 0.000 0.457 236 Q N 0.191 119.990 119.800 -0.002 0.000 2.224 236 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 236 Q C 1.265 177.271 176.000 0.011 0.000 0.970 236 Q CA 1.255 57.051 55.803 -0.011 0.000 0.865 236 Q CB 0.275 29.004 28.738 -0.015 0.000 0.922 236 Q HN 0.252 nan 8.270 nan 0.000 0.445 237 T N 0.075 114.652 114.554 0.039 0.000 2.937 237 T HA -0.093 4.257 4.350 -0.000 0.000 0.260 237 T C 1.454 176.204 174.700 0.083 0.000 1.051 237 T CA 0.817 62.967 62.100 0.083 0.000 1.141 237 T CB -0.024 68.882 68.868 0.063 0.000 0.879 237 T HN 0.364 nan 8.240 nan 0.000 0.459 238 E N 1.171 121.397 120.200 0.043 0.000 2.049 238 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 238 E C 2.242 178.864 176.600 0.036 0.000 1.007 238 E CA 1.353 57.770 56.400 0.028 0.000 0.809 238 E CB -0.125 29.578 29.700 0.007 0.000 0.749 238 E HN 0.267 nan 8.360 nan 0.000 0.450 239 S N -0.578 115.139 115.700 0.028 0.000 2.419 239 S HA -0.172 4.298 4.470 -0.000 0.000 0.235 239 S C 1.584 176.226 174.600 0.071 0.000 1.019 239 S CA 0.856 59.068 58.200 0.020 0.000 0.982 239 S CB -0.337 62.854 63.200 -0.014 0.000 0.789 239 S HN 0.363 nan 8.310 nan 0.000 0.490 240 H N 1.475 120.536 119.070 -0.014 0.000 2.307 240 H HA 0.189 4.745 4.556 -0.000 0.000 0.303 240 H C 2.284 177.604 175.328 -0.014 0.000 1.073 240 H CA 1.515 57.556 56.048 -0.013 0.000 1.338 240 H CB -0.750 29.006 29.762 -0.009 0.000 1.389 240 H HN 0.343 nan 8.280 nan 0.000 0.503 241 A N 0.065 122.939 122.820 0.089 0.000 1.969 241 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 241 A C 2.840 180.431 177.584 0.012 0.000 1.169 241 A CA 1.386 53.424 52.037 0.002 0.000 0.635 241 A CB -0.834 18.163 19.000 -0.005 0.000 0.810 241 A HN 0.271 nan 8.150 nan 0.000 0.445 242 V N 0.041 119.969 119.914 0.024 0.000 2.287 242 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 242 V C 2.514 178.614 176.094 0.011 0.000 1.053 242 V CA 2.515 64.820 62.300 0.008 0.000 1.027 242 V CB -0.649 31.172 31.823 -0.002 0.000 0.646 242 V HN 0.617 nan 8.190 nan 0.000 0.447 243 K N -0.346 120.073 120.400 0.032 0.000 2.074 243 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 243 K C 1.870 178.481 176.600 0.018 0.000 1.048 243 K CA 1.925 58.231 56.287 0.032 0.000 0.926 243 K CB -0.356 32.185 32.500 0.069 0.000 0.713 243 K HN 0.428 nan 8.250 nan 0.000 0.444 244 I N -0.577 120.000 120.570 0.012 0.000 2.252 244 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 244 I C 2.143 178.250 176.117 -0.017 0.000 1.102 244 I CA 0.761 62.053 61.300 -0.015 0.000 1.385 244 I CB -0.194 37.778 38.000 -0.047 0.000 1.064 244 I HN 0.016 nan 8.210 nan 0.000 0.414 245 V N 0.171 120.077 119.914 -0.013 0.000 2.427 245 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 245 V C 2.370 178.458 176.094 -0.010 0.000 1.051 245 V CA 1.635 63.928 62.300 -0.012 0.000 1.048 245 V CB 0.122 31.942 31.823 -0.006 0.000 0.666 245 V HN 0.217 nan 8.190 nan 0.000 0.456 246 V N 0.017 119.926 119.914 -0.008 0.000 2.307 246 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 246 V C 2.514 178.602 176.094 -0.010 0.000 1.045 246 V CA 2.282 64.577 62.300 -0.008 0.000 1.024 246 V CB -0.691 31.128 31.823 -0.008 0.000 0.651 246 V HN 0.662 nan 8.190 nan 0.000 0.449 247 E N 0.971 121.166 120.200 -0.009 0.000 2.077 247 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 247 E C 2.119 178.709 176.600 -0.018 0.000 0.989 247 E CA 1.790 58.183 56.400 -0.012 0.000 0.800 247 E CB -0.555 29.139 29.700 -0.010 0.000 0.746 247 E HN 0.494 nan 8.360 nan 0.000 0.452 248 A N 0.796 123.603 122.820 -0.022 0.000 1.940 248 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 248 A C 2.456 180.025 177.584 -0.025 0.000 1.176 248 A CA 2.209 54.229 52.037 -0.028 0.000 0.631 248 A CB -1.067 17.915 19.000 -0.031 0.000 0.814 248 A HN 0.401 nan 8.150 nan 0.000 0.446 249 A N -0.423 122.385 122.820 -0.020 0.000 1.902 249 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 249 A C 2.218 179.790 177.584 -0.019 0.000 1.181 249 A CA 1.716 53.740 52.037 -0.020 0.000 0.623 249 A CB -0.500 18.489 19.000 -0.017 0.000 0.818 249 A HN 0.530 nan 8.150 nan 0.000 0.443 250 R N -0.850 119.640 120.500 -0.016 0.000 2.096 250 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 250 R C 2.427 178.717 176.300 -0.016 0.000 1.139 250 R CA 1.985 58.077 56.100 -0.014 0.000 0.952 250 R CB -0.247 30.046 30.300 -0.011 0.000 0.854 250 R HN 0.497 nan 8.270 nan 0.000 0.436 251 R N -0.171 120.317 120.500 -0.019 0.000 2.189 251 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 251 R C 1.635 177.922 176.300 -0.021 0.000 1.092 251 R CA 0.889 56.976 56.100 -0.021 0.000 0.989 251 R CB 0.034 30.317 30.300 -0.029 0.000 0.876 251 R HN 0.223 nan 8.270 nan 0.000 0.457 252 L N 0.267 121.476 121.223 -0.023 0.000 2.607 252 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 252 L C 0.390 177.248 176.870 -0.020 0.000 1.123 252 L CA -0.247 54.580 54.840 -0.022 0.000 0.890 252 L CB 0.149 42.193 42.059 -0.025 0.000 1.103 252 L HN 0.041 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502