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 1uzm_1_B DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE EVDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLSAXXXXX XMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI GSVSXXXXXX XQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT XXXXXXXXXX XXXALQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGM 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.606 177.584 0.036 0.000 1.274 9 A CA 0.000 52.052 52.037 0.026 0.000 0.836 9 A CB 0.000 19.013 19.000 0.021 0.000 0.831 10 K N 2.154 122.580 120.400 0.042 0.000 2.339 10 K HA 0.468 4.789 4.320 0.003 0.000 0.286 10 K C -2.037 174.597 176.600 0.057 0.000 1.050 10 K CA -1.254 55.068 56.287 0.057 0.000 0.956 10 K CB 0.390 32.927 32.500 0.062 0.000 0.990 10 K HN 0.540 nan 8.250 nan 0.000 0.475 11 P HA 0.147 nan 4.420 nan 0.000 0.268 11 P C -2.592 174.747 177.300 0.066 0.000 1.205 11 P CA -1.122 62.010 63.100 0.053 0.000 0.771 11 P CB -0.081 31.650 31.700 0.052 0.000 0.858 12 P HA 0.040 nan 4.420 nan 0.000 0.265 12 P C -0.155 177.198 177.300 0.089 0.000 1.187 12 P CA 0.012 63.154 63.100 0.070 0.000 0.766 12 P CB 0.110 31.832 31.700 0.037 0.000 0.820 13 F N 4.014 123.960 119.950 -0.007 0.000 2.563 13 F HA 0.192 4.720 4.527 0.002 0.000 0.363 13 F C -0.298 175.488 175.800 -0.025 0.000 1.123 13 F CA 0.349 58.340 58.000 -0.014 0.000 1.307 13 F CB 0.484 39.462 39.000 -0.037 0.000 1.115 13 F HN 0.012 nan 8.300 nan 0.000 0.592 14 V N 5.401 124.694 119.914 -1.035 0.000 2.483 14 V HA 0.203 4.325 4.120 0.003 0.000 0.297 14 V C -0.344 175.078 176.094 -1.119 0.000 1.027 14 V CA -1.000 60.834 62.300 -0.776 0.000 0.855 14 V CB 1.435 32.971 31.823 -0.478 0.000 0.995 14 V HN 0.818 nan 8.190 nan 0.000 0.424 15 S N 6.060 121.455 115.700 -0.508 0.000 2.443 15 S HA 0.331 4.803 4.470 0.003 0.000 0.284 15 S C 0.091 174.682 174.600 -0.014 0.000 1.206 15 S CA -0.545 57.618 58.200 -0.062 0.000 1.074 15 S CB -0.227 63.071 63.200 0.163 0.000 0.963 15 S HN 0.573 nan 8.310 nan 0.000 0.501 16 R N 2.893 123.500 120.500 0.179 0.000 2.486 16 R HA 0.288 4.630 4.340 0.003 0.000 0.286 16 R C 0.108 176.401 176.300 -0.012 0.000 0.999 16 R CA -0.490 55.578 56.100 -0.053 0.000 0.993 16 R CB 1.352 31.512 30.300 -0.233 0.000 1.084 16 R HN 0.631 nan 8.270 nan 0.000 0.487 17 S N 1.455 117.132 115.700 -0.039 0.000 2.430 17 S HA 0.205 4.677 4.470 0.003 0.000 0.282 17 S C -0.211 174.370 174.600 -0.032 0.000 1.186 17 S CA -0.509 57.681 58.200 -0.016 0.000 1.060 17 S CB -0.005 63.185 63.200 -0.017 0.000 0.966 17 S HN 0.271 nan 8.310 nan 0.000 0.501 18 V N 6.488 126.386 119.914 -0.026 0.000 2.513 18 V HA 0.578 4.699 4.120 0.003 0.000 0.299 18 V C -0.369 175.697 176.094 -0.046 0.000 1.035 18 V CA -0.895 61.373 62.300 -0.053 0.000 0.889 18 V CB 1.579 33.371 31.823 -0.052 0.000 0.988 18 V HN 0.802 nan 8.190 nan 0.000 0.440 19 L N 6.055 127.227 121.223 -0.086 0.000 2.349 19 L HA 0.677 5.019 4.340 0.003 0.000 0.278 19 L C -0.639 176.174 176.870 -0.095 0.000 0.996 19 L CA -0.065 54.702 54.840 -0.123 0.000 0.825 19 L CB 1.857 43.745 42.059 -0.284 0.000 1.243 19 L HN 0.436 nan 8.230 nan 0.000 0.412 20 V N 3.723 123.601 119.914 -0.059 0.000 2.334 20 V HA 0.431 4.553 4.120 0.003 0.000 0.281 20 V C 0.419 176.495 176.094 -0.030 0.000 1.016 20 V CA -0.458 61.819 62.300 -0.038 0.000 0.832 20 V CB 1.366 33.182 31.823 -0.011 0.000 0.999 20 V HN 0.871 nan 8.190 nan 0.000 0.439 21 T N 1.209 115.747 114.554 -0.026 0.000 2.913 21 T HA 0.486 4.838 4.350 0.003 0.000 0.297 21 T C 1.150 175.859 174.700 0.016 0.000 1.029 21 T CA 0.406 62.504 62.100 -0.004 0.000 1.104 21 T CB 1.258 70.134 68.868 0.014 0.000 0.964 21 T HN 1.845 nan 8.240 nan 0.000 0.532 22 G N 1.650 110.467 108.800 0.028 0.000 2.283 22 G HA2 -0.156 3.806 3.960 0.003 0.000 0.280 22 G HA3 -0.156 3.806 3.960 0.003 0.000 0.280 22 G C 0.764 175.684 174.900 0.033 0.000 1.029 22 G CA 0.067 45.191 45.100 0.038 0.000 0.840 22 G HN 1.507 nan 8.290 nan 0.000 0.505 23 G N -0.007 108.810 108.800 0.028 0.000 3.262 23 G HA2 0.238 4.199 3.960 0.003 0.000 0.228 23 G HA3 0.238 4.199 3.960 0.003 0.000 0.228 23 G C 1.174 176.079 174.900 0.007 0.000 1.197 23 G CA 0.779 45.889 45.100 0.016 0.000 0.819 23 G HN 0.798 nan 8.290 nan 0.000 0.531 24 N N -0.813 117.894 118.700 0.011 0.000 2.220 24 N HA 0.191 4.933 4.740 0.003 0.000 0.195 24 N C 0.694 176.200 175.510 -0.006 0.000 1.123 24 N CA 0.278 53.319 53.050 -0.014 0.000 0.874 24 N CB 0.261 38.729 38.487 -0.033 0.000 0.995 24 N HN 0.387 nan 8.380 nan 0.000 0.498 25 R N -0.044 120.461 120.500 0.009 0.000 2.739 25 R HA 0.698 5.040 4.340 0.003 0.000 0.271 25 R C 0.844 177.154 176.300 0.016 0.000 1.010 25 R CA -0.086 56.020 56.100 0.010 0.000 0.897 25 R CB -0.104 30.205 30.300 0.014 0.000 1.236 25 R HN 0.391 nan 8.270 nan 0.000 0.466 26 G N 0.597 109.406 108.800 0.015 0.000 2.611 26 G HA2 -0.294 3.668 3.960 0.003 0.000 0.301 26 G HA3 -0.294 3.668 3.960 0.003 0.000 0.301 26 G C 1.229 176.142 174.900 0.021 0.000 1.233 26 G CA 0.927 46.038 45.100 0.019 0.000 0.993 26 G HN 1.296 nan 8.290 nan 0.000 0.553 27 I N 1.848 122.433 120.570 0.025 0.000 2.226 27 I HA -0.059 4.113 4.170 0.003 0.000 0.245 27 I C 3.114 179.247 176.117 0.027 0.000 1.100 27 I CA 1.917 63.234 61.300 0.028 0.000 1.374 27 I CB -0.703 37.316 38.000 0.031 0.000 1.057 27 I HN 0.644 nan 8.210 nan 0.000 0.413 28 G N 0.954 109.770 108.800 0.026 0.000 2.440 28 G HA2 -0.280 3.682 3.960 0.003 0.000 0.218 28 G HA3 -0.280 3.682 3.960 0.003 0.000 0.218 28 G C 1.637 176.549 174.900 0.020 0.000 1.154 28 G CA 0.798 45.912 45.100 0.024 0.000 0.767 28 G HN 0.280 nan 8.290 nan 0.000 0.552 29 L N 1.348 122.581 121.223 0.017 0.000 2.027 29 L HA 0.213 4.555 4.340 0.003 0.000 0.206 29 L C 3.038 179.919 176.870 0.018 0.000 1.074 29 L CA 2.155 57.002 54.840 0.013 0.000 0.745 29 L CB -0.847 41.216 42.059 0.007 0.000 0.898 29 L HN 0.222 nan 8.230 nan 0.000 0.433 30 A N -0.167 122.665 122.820 0.021 0.000 1.908 30 A HA -0.207 4.115 4.320 0.003 0.000 0.218 30 A C 2.285 179.889 177.584 0.034 0.000 1.181 30 A CA 2.235 54.287 52.037 0.026 0.000 0.627 30 A CB -0.932 18.084 19.000 0.027 0.000 0.818 30 A HN 0.536 nan 8.150 nan 0.000 0.445 31 I N -0.381 120.210 120.570 0.035 0.000 2.179 31 I HA -0.278 3.893 4.170 0.003 0.000 0.242 31 I C 2.993 179.138 176.117 0.047 0.000 1.088 31 I CA 1.098 62.423 61.300 0.042 0.000 1.357 31 I CB -0.346 37.675 38.000 0.035 0.000 1.051 31 I HN 0.358 nan 8.210 nan 0.000 0.409 32 A N 0.108 122.949 122.820 0.036 0.000 1.902 32 A HA -0.263 4.059 4.320 0.003 0.000 0.217 32 A C 2.255 179.868 177.584 0.048 0.000 1.181 32 A CA 1.642 53.703 52.037 0.040 0.000 0.623 32 A CB -0.641 18.374 19.000 0.025 0.000 0.818 32 A HN 0.477 nan 8.150 nan 0.000 0.443 33 Q N -1.316 118.506 119.800 0.037 0.000 2.079 33 Q HA -0.188 4.153 4.340 0.003 0.000 0.200 33 Q C 2.356 178.380 176.000 0.041 0.000 0.974 33 Q CA 1.541 57.364 55.803 0.033 0.000 0.840 33 Q CB -0.168 28.584 28.738 0.022 0.000 0.898 33 Q HN 0.556 nan 8.270 nan 0.000 0.430 34 R N 1.217 121.746 120.500 0.048 0.000 2.073 34 R HA -0.092 4.250 4.340 0.003 0.000 0.234 34 R C 1.862 178.211 176.300 0.083 0.000 1.134 34 R CA 1.440 57.573 56.100 0.056 0.000 0.952 34 R CB -0.609 29.728 30.300 0.062 0.000 0.850 34 R HN 0.243 nan 8.270 nan 0.000 0.433 35 L N -0.129 121.165 121.223 0.119 0.000 2.141 35 L HA -0.018 4.324 4.340 0.003 0.000 0.209 35 L C 2.436 179.418 176.870 0.188 0.000 1.094 35 L CA 1.160 56.129 54.840 0.215 0.000 0.763 35 L CB -0.595 41.593 42.059 0.215 0.000 0.908 35 L HN 0.333 nan 8.230 nan 0.000 0.437 36 A N 0.104 122.993 122.820 0.115 0.000 1.898 36 A HA -0.088 4.234 4.320 0.003 0.000 0.216 36 A C 2.500 180.102 177.584 0.031 0.000 1.181 36 A CA 1.485 53.572 52.037 0.085 0.000 0.620 36 A CB -0.547 18.493 19.000 0.066 0.000 0.819 36 A HN 0.368 nan 8.150 nan 0.000 0.442 37 A N -0.270 122.558 122.820 0.013 0.000 2.067 37 A HA -0.104 4.218 4.320 0.003 0.000 0.219 37 A C 1.605 179.137 177.584 -0.085 0.000 1.158 37 A CA 1.645 53.666 52.037 -0.028 0.000 0.661 37 A CB -0.438 18.552 19.000 -0.016 0.000 0.801 37 A HN 0.418 nan 8.150 nan 0.000 0.452 38 D N -1.120 119.232 120.400 -0.081 0.000 2.264 38 D HA 0.122 4.764 4.640 0.003 0.000 0.208 38 D C 1.504 177.538 176.300 -0.445 0.000 0.966 38 D CA 1.576 55.454 54.000 -0.203 0.000 0.864 38 D CB 0.011 40.761 40.800 -0.085 0.000 0.933 38 D HN 0.617 nan 8.370 nan 0.000 0.499 39 G N -0.574 108.076 108.800 -0.250 0.000 2.205 39 G HA2 -0.176 3.786 3.960 0.003 0.000 0.180 39 G HA3 -0.176 3.786 3.960 0.003 0.000 0.180 39 G C 0.219 175.180 174.900 0.102 0.000 1.004 39 G CA -0.455 44.537 45.100 -0.180 0.000 0.670 39 G HN 0.284 nan 8.290 nan 0.000 0.496 40 H N 0.614 119.843 119.070 0.267 0.000 2.603 40 H HA 0.412 4.969 4.556 0.003 0.000 0.370 40 H C 0.429 175.820 175.328 0.106 0.000 1.225 40 H CA 0.097 56.259 56.048 0.191 0.000 1.410 40 H CB 0.629 30.478 29.762 0.145 0.000 1.495 40 H HN 0.185 nan 8.280 nan 0.000 0.602 41 K N 1.434 121.963 120.400 0.215 0.000 2.263 41 K HA 0.328 4.650 4.320 0.003 0.000 0.282 41 K C -0.815 175.859 176.600 0.123 0.000 1.089 41 K CA -0.339 56.026 56.287 0.130 0.000 0.907 41 K CB 0.842 33.384 32.500 0.070 0.000 1.148 41 K HN 0.131 nan 8.250 nan 0.000 0.470 42 V N 2.743 122.735 119.914 0.130 0.000 2.370 42 V HA 0.505 4.626 4.120 0.003 0.000 0.283 42 V C -0.124 176.037 176.094 0.113 0.000 1.023 42 V CA -0.808 61.555 62.300 0.105 0.000 0.857 42 V CB 1.307 33.191 31.823 0.101 0.000 0.985 42 V HN 0.850 nan 8.190 nan 0.000 0.443 43 A N 4.795 127.671 122.820 0.093 0.000 2.337 43 A HA 0.968 5.289 4.320 0.003 0.000 0.331 43 A C -0.454 177.156 177.584 0.043 0.000 1.137 43 A CA -0.559 51.552 52.037 0.124 0.000 0.807 43 A CB 1.935 21.048 19.000 0.189 0.000 1.250 43 A HN 1.387 nan 8.150 nan 0.000 0.468 44 V N -0.684 119.245 119.914 0.025 0.000 2.914 44 V HA 0.919 5.041 4.120 0.003 0.000 0.314 44 V C -0.024 176.077 176.094 0.012 0.000 1.084 44 V CA 0.029 62.331 62.300 0.003 0.000 0.963 44 V CB 1.365 33.189 31.823 0.001 0.000 1.025 44 V HN 1.358 nan 8.190 nan 0.000 0.432 45 T N 0.697 115.258 114.554 0.013 0.000 2.943 45 T HA 0.874 5.226 4.350 0.003 0.000 0.284 45 T C -0.450 174.316 174.700 0.111 0.000 1.015 45 T CA 0.071 62.187 62.100 0.026 0.000 1.042 45 T CB 1.290 70.137 68.868 -0.036 0.000 1.055 45 T HN 1.626 nan 8.240 nan 0.000 0.500 46 H N -1.002 118.035 119.070 -0.055 0.000 2.990 46 H HA 0.619 5.176 4.556 0.003 0.000 0.336 46 H C 0.376 175.686 175.328 -0.031 0.000 1.306 46 H CA -1.346 54.677 56.048 -0.041 0.000 1.118 46 H CB 1.199 30.930 29.762 -0.052 0.000 1.856 46 H HN 0.638 nan 8.280 nan 0.000 0.538 47 R N 0.346 120.842 120.500 -0.006 0.000 2.432 47 R HA 0.487 4.829 4.340 0.003 0.000 0.260 47 R C 0.428 176.717 176.300 -0.018 0.000 0.935 47 R CA 0.234 56.302 56.100 -0.054 0.000 1.080 47 R CB 0.853 31.151 30.300 -0.004 0.000 1.155 47 R HN 0.907 nan 8.270 nan 0.000 0.531 48 G N 0.961 109.823 108.800 0.103 0.000 3.302 48 G HA2 -0.284 3.677 3.960 0.003 0.000 0.216 48 G HA3 -0.284 3.677 3.960 0.003 0.000 0.216 48 G C 0.864 175.873 174.900 0.182 0.000 1.008 48 G CA 0.100 45.278 45.100 0.130 0.000 0.852 48 G HN 0.255 nan 8.290 nan 0.000 0.485 49 S N 0.944 116.737 115.700 0.155 0.000 2.603 49 S HA 0.448 4.920 4.470 0.003 0.000 0.229 49 S C 1.478 176.050 174.600 -0.047 0.000 0.972 49 S CA 1.515 59.745 58.200 0.048 0.000 0.935 49 S CB -0.278 62.940 63.200 0.031 0.000 0.769 49 S HN 2.425 nan 8.310 nan 0.000 0.536 50 G N 0.048 108.749 108.800 -0.165 0.000 2.730 50 G HA2 0.315 4.277 3.960 0.003 0.000 0.686 50 G HA3 0.315 4.277 3.960 0.003 0.000 0.686 50 G C -0.220 174.300 174.900 -0.633 0.000 1.343 50 G CA -0.575 44.204 45.100 -0.535 0.000 0.826 50 G HN 1.258 nan 8.290 nan 0.000 0.582 51 A N 1.614 124.070 122.820 -0.607 0.000 2.286 51 A HA 0.909 5.231 4.320 0.003 0.000 0.286 51 A C -0.986 176.481 177.584 -0.193 0.000 1.097 51 A CA -0.487 51.335 52.037 -0.359 0.000 0.821 51 A CB 0.197 19.011 19.000 -0.310 0.000 1.076 51 A HN 1.016 nan 8.150 nan 0.000 0.490 52 P HA 0.137 nan 4.420 nan 0.000 0.272 52 P C -0.601 176.664 177.300 -0.058 0.000 1.223 52 P CA -0.356 62.701 63.100 -0.071 0.000 0.784 52 P CB 0.437 32.112 31.700 -0.042 0.000 0.923 53 K N 0.492 120.868 120.400 -0.040 0.000 2.451 53 K HA 0.232 4.554 4.320 0.003 0.000 0.280 53 K C 1.213 177.808 176.600 -0.009 0.000 1.020 53 K CA 1.181 57.452 56.287 -0.027 0.000 1.008 53 K CB -0.374 32.114 32.500 -0.019 0.000 0.917 53 K HN 0.814 nan 8.250 nan 0.000 0.478 54 G N 2.639 111.440 108.800 0.002 0.000 2.313 54 G HA2 -0.226 3.736 3.960 0.003 0.000 0.215 54 G HA3 -0.226 3.736 3.960 0.003 0.000 0.215 54 G C -0.573 174.356 174.900 0.048 0.000 1.023 54 G CA -0.425 44.691 45.100 0.026 0.000 0.626 54 G HN 0.434 nan 8.290 nan 0.000 0.503 55 L N 0.940 122.180 121.223 0.029 0.000 2.325 55 L HA 0.759 5.101 4.340 0.003 0.000 0.279 55 L C 0.298 177.188 176.870 0.033 0.000 1.054 55 L CA -1.179 53.692 54.840 0.052 0.000 0.804 55 L CB 1.015 43.092 42.059 0.029 0.000 1.200 55 L HN 0.199 nan 8.230 nan 0.000 0.436 56 F N 1.687 121.569 119.950 -0.114 0.000 2.538 56 F HA 0.525 5.053 4.527 0.002 0.000 0.371 56 F C 0.682 176.385 175.800 -0.162 0.000 1.087 56 F CA 0.056 57.907 58.000 -0.249 0.000 1.250 56 F CB 0.617 39.253 39.000 -0.606 0.000 1.110 56 F HN 0.424 nan 8.300 nan 0.000 0.570 57 G N 4.554 112.911 108.800 -0.738 0.000 2.524 57 G HA2 0.610 4.572 3.960 0.003 0.000 0.310 57 G HA3 0.610 4.572 3.960 0.003 0.000 0.310 57 G C -1.921 172.684 174.900 -0.492 0.000 1.279 57 G CA -0.675 44.168 45.100 -0.428 0.000 0.974 57 G HN 0.964 nan 8.290 nan 0.000 0.484 58 V N -0.986 118.844 119.914 -0.139 0.000 2.686 58 V HA 0.628 4.750 4.120 0.003 0.000 0.306 58 V C -0.339 175.627 176.094 -0.213 0.000 1.065 58 V CA -1.218 60.997 62.300 -0.142 0.000 0.894 58 V CB 1.749 33.508 31.823 -0.106 0.000 1.004 58 V HN 0.831 nan 8.190 nan 0.000 0.424 59 E N 2.604 122.588 120.200 -0.360 0.000 2.257 59 E HA 0.547 4.898 4.350 0.003 0.000 0.278 59 E C -1.249 175.183 176.600 -0.279 0.000 1.049 59 E CA -0.255 55.788 56.400 -0.594 0.000 0.876 59 E CB 1.366 30.805 29.700 -0.435 0.000 1.035 59 E HN 0.726 nan 8.360 nan 0.000 0.419 60 V N 4.577 124.347 119.914 -0.241 0.000 2.623 60 V HA 0.137 4.259 4.120 0.003 0.000 0.304 60 V C -0.557 175.491 176.094 -0.077 0.000 1.054 60 V CA -1.021 61.215 62.300 -0.107 0.000 0.882 60 V CB 1.911 33.703 31.823 -0.052 0.000 1.002 60 V HN 0.667 nan 8.190 nan 0.000 0.424 61 D N 3.078 123.451 120.400 -0.045 0.000 2.317 61 D HA 0.235 4.876 4.640 0.003 0.000 0.234 61 D C 0.954 177.256 176.300 0.004 0.000 1.112 61 D CA -0.293 53.695 54.000 -0.020 0.000 0.840 61 D CB 2.085 42.875 40.800 -0.017 0.000 1.078 61 D HN 0.458 nan 8.370 nan 0.000 0.486 62 V N 2.062 121.986 119.914 0.016 0.000 3.444 62 V HA -0.056 4.066 4.120 0.003 0.000 0.271 62 V C 1.600 177.717 176.094 0.038 0.000 1.188 62 V CA 1.557 63.879 62.300 0.037 0.000 1.168 62 V CB -1.299 30.554 31.823 0.050 0.000 0.810 62 V HN 0.639 nan 8.190 nan 0.000 0.500 63 T N -3.400 111.169 114.554 0.025 0.000 3.113 63 T HA 0.053 4.405 4.350 0.003 0.000 0.256 63 T C 0.576 175.292 174.700 0.027 0.000 1.131 63 T CA 0.623 62.738 62.100 0.025 0.000 1.074 63 T CB -0.245 68.630 68.868 0.012 0.000 0.944 63 T HN 0.521 nan 8.240 nan 0.000 0.516 64 D N 0.663 121.077 120.400 0.025 0.000 2.460 64 D HA 0.424 5.066 4.640 0.003 0.000 0.232 64 D C 0.745 177.061 176.300 0.027 0.000 1.079 64 D CA -0.405 53.608 54.000 0.022 0.000 0.864 64 D CB 1.599 42.406 40.800 0.012 0.000 1.048 64 D HN -0.001 nan 8.370 nan 0.000 0.523 65 S N 2.431 118.149 115.700 0.030 0.000 2.382 65 S HA -0.136 4.335 4.470 0.003 0.000 0.228 65 S C 1.169 175.779 174.600 0.016 0.000 1.027 65 S CA 0.795 59.009 58.200 0.022 0.000 0.991 65 S CB 0.111 63.328 63.200 0.029 0.000 0.823 65 S HN 0.555 nan 8.310 nan 0.000 0.469 66 D N 1.753 122.163 120.400 0.018 0.000 2.117 66 D HA -0.003 4.638 4.640 0.003 0.000 0.197 66 D C 2.146 178.462 176.300 0.026 0.000 0.987 66 D CA 1.234 55.245 54.000 0.018 0.000 0.829 66 D CB -0.477 40.332 40.800 0.015 0.000 0.961 66 D HN 0.392 nan 8.370 nan 0.000 0.460 67 A N 0.618 123.453 122.820 0.024 0.000 1.933 67 A HA -0.115 4.207 4.320 0.003 0.000 0.218 67 A C 2.515 180.132 177.584 0.054 0.000 1.175 67 A CA 1.011 53.063 52.037 0.025 0.000 0.628 67 A CB -0.632 18.372 19.000 0.007 0.000 0.814 67 A HN 0.141 nan 8.150 nan 0.000 0.444 68 V N 0.522 120.478 119.914 0.069 0.000 2.358 68 V HA -0.259 3.863 4.120 0.003 0.000 0.246 68 V C 2.350 178.560 176.094 0.192 0.000 1.047 68 V CA 2.488 64.872 62.300 0.139 0.000 1.035 68 V CB -0.759 31.122 31.823 0.097 0.000 0.658 68 V HN 0.779 nan 8.190 nan 0.000 0.452 69 D N 0.702 121.153 120.400 0.085 0.000 2.117 69 D HA -0.247 4.395 4.640 0.003 0.000 0.197 69 D C 2.276 178.648 176.300 0.121 0.000 0.987 69 D CA 1.739 55.779 54.000 0.067 0.000 0.829 69 D CB -0.194 40.613 40.800 0.012 0.000 0.961 69 D HN 0.540 nan 8.370 nan 0.000 0.460 70 R N 0.005 120.561 120.500 0.094 0.000 2.193 70 R HA 0.175 4.517 4.340 0.003 0.000 0.213 70 R C 2.045 178.409 176.300 0.106 0.000 1.055 70 R CA 1.024 57.176 56.100 0.086 0.000 0.995 70 R CB -0.263 30.069 30.300 0.054 0.000 0.893 70 R HN 0.144 nan 8.270 nan 0.000 0.459 71 A N 1.137 124.029 122.820 0.121 0.000 1.872 71 A HA -0.031 4.291 4.320 0.003 0.000 0.214 71 A C 1.799 179.441 177.584 0.098 0.000 1.187 71 A CA 0.828 52.918 52.037 0.088 0.000 0.614 71 A CB -0.634 18.394 19.000 0.047 0.000 0.826 71 A HN 0.333 nan 8.150 nan 0.000 0.442 72 F N 1.386 121.356 119.950 0.033 0.000 2.171 72 F HA -0.182 4.346 4.527 0.002 0.000 0.300 72 F C 2.956 178.778 175.800 0.037 0.000 1.090 72 F CA 2.030 60.048 58.000 0.030 0.000 1.293 72 F CB -0.651 38.351 39.000 0.004 0.000 1.013 72 F HN 0.386 nan 8.300 nan 0.000 0.486 73 T N -2.059 112.623 114.554 0.212 0.000 2.746 73 T HA -0.157 4.195 4.350 0.003 0.000 0.267 73 T C 2.194 176.958 174.700 0.107 0.000 1.039 73 T CA 0.995 63.173 62.100 0.130 0.000 1.142 73 T CB -0.973 67.954 68.868 0.098 0.000 0.866 73 T HN 0.194 nan 8.240 nan 0.000 0.444 74 A N 1.040 123.937 122.820 0.128 0.000 1.933 74 A HA 0.075 4.396 4.320 0.003 0.000 0.218 74 A C 2.614 180.285 177.584 0.145 0.000 1.175 74 A CA 1.500 53.637 52.037 0.168 0.000 0.628 74 A CB -1.027 18.109 19.000 0.227 0.000 0.814 74 A HN 0.416 nan 8.150 nan 0.000 0.444 75 V N 0.024 120.009 119.914 0.118 0.000 2.379 75 V HA -0.235 3.887 4.120 0.003 0.000 0.245 75 V C 2.511 178.587 176.094 -0.030 0.000 1.044 75 V CA 2.141 64.450 62.300 0.015 0.000 1.036 75 V CB -0.675 31.136 31.823 -0.021 0.000 0.664 75 V HN 0.833 nan 8.190 nan 0.000 0.453 76 E N 0.941 121.153 120.200 0.021 0.000 2.085 76 E HA -0.278 4.074 4.350 0.003 0.000 0.194 76 E C 2.194 178.784 176.600 -0.017 0.000 0.994 76 E CA 2.060 58.470 56.400 0.017 0.000 0.801 76 E CB -0.137 29.595 29.700 0.054 0.000 0.743 76 E HN 0.678 nan 8.360 nan 0.000 0.453 77 E N 0.313 120.508 120.200 -0.008 0.000 2.110 77 E HA -0.246 4.106 4.350 0.003 0.000 0.193 77 E C 1.702 178.256 176.600 -0.078 0.000 0.988 77 E CA 1.683 58.070 56.400 -0.022 0.000 0.804 77 E CB -1.048 28.661 29.700 0.015 0.000 0.745 77 E HN 0.661 nan 8.360 nan 0.000 0.458 78 H N 0.240 119.148 119.070 -0.269 0.000 2.333 78 H HA 0.027 4.585 4.556 0.003 0.000 0.302 78 H C 2.055 177.199 175.328 -0.308 0.000 1.075 78 H CA 2.157 57.942 56.048 -0.437 0.000 1.348 78 H CB 0.332 29.421 29.762 -1.123 0.000 1.393 78 H HN 0.544 nan 8.280 nan 0.000 0.509 79 Q N -1.203 118.443 119.800 -0.257 0.000 2.073 79 Q HA 0.310 4.652 4.340 0.003 0.000 0.215 79 Q C 0.236 176.171 176.000 -0.109 0.000 0.776 79 Q CA -0.086 55.588 55.803 -0.215 0.000 1.008 79 Q CB 1.435 30.122 28.738 -0.085 0.000 1.196 79 Q HN 0.442 nan 8.270 nan 0.000 0.458 80 G N 1.725 110.475 108.800 -0.082 0.000 2.663 80 G HA2 -0.112 3.850 3.960 0.003 0.000 0.686 80 G HA3 -0.112 3.850 3.960 0.003 0.000 0.686 80 G C -3.017 171.876 174.900 -0.013 0.000 1.288 80 G CA -0.771 44.302 45.100 -0.045 0.000 0.836 80 G HN 0.066 nan 8.290 nan 0.000 0.584 81 P HA 0.339 nan 4.420 nan 0.000 0.266 81 P C 0.530 177.863 177.300 0.055 0.000 1.195 81 P CA -0.379 62.750 63.100 0.048 0.000 0.768 81 P CB 0.725 32.453 31.700 0.047 0.000 0.838 82 V N 3.874 123.847 119.914 0.097 0.000 2.485 82 V HA -0.047 4.075 4.120 0.003 0.000 0.287 82 V C 1.465 177.619 176.094 0.101 0.000 1.022 82 V CA 1.016 63.364 62.300 0.081 0.000 1.067 82 V CB -0.254 31.633 31.823 0.107 0.000 0.967 82 V HN 0.623 nan 8.190 nan 0.000 0.479 83 E N 3.101 123.349 120.200 0.081 0.000 2.340 83 E HA 0.156 4.508 4.350 0.003 0.000 0.198 83 E C -0.315 176.374 176.600 0.148 0.000 0.961 83 E CA 0.275 56.777 56.400 0.170 0.000 0.905 83 E CB 1.068 30.864 29.700 0.160 0.000 0.884 83 E HN 0.534 nan 8.360 nan 0.000 0.491 84 V N 2.374 122.311 119.914 0.038 0.000 2.443 84 V HA 0.262 4.384 4.120 0.003 0.000 0.293 84 V C -1.117 174.937 176.094 -0.065 0.000 1.021 84 V CA -0.806 61.472 62.300 -0.035 0.000 0.848 84 V CB 1.791 33.550 31.823 -0.106 0.000 0.998 84 V HN 0.064 nan 8.190 nan 0.000 0.424 85 L N 6.992 128.162 121.223 -0.089 0.000 2.280 85 L HA 0.704 5.046 4.340 0.003 0.000 0.287 85 L C -0.538 176.220 176.870 -0.186 0.000 1.023 85 L CA 0.008 54.785 54.840 -0.104 0.000 0.819 85 L CB 1.698 43.722 42.059 -0.059 0.000 1.212 85 L HN 0.430 nan 8.230 nan 0.000 0.420 86 V N 4.301 124.129 119.914 -0.145 0.000 2.311 86 V HA 0.385 4.507 4.120 0.003 0.000 0.275 86 V C 0.294 176.315 176.094 -0.120 0.000 1.022 86 V CA -0.384 61.829 62.300 -0.145 0.000 0.830 86 V CB 1.068 32.846 31.823 -0.075 0.000 1.012 86 V HN 0.842 nan 8.190 nan 0.000 0.452 87 S N 6.004 121.600 115.700 -0.174 0.000 2.404 87 S HA 0.360 4.832 4.470 0.003 0.000 0.309 87 S C -0.014 174.613 174.600 0.044 0.000 1.076 87 S CA -0.661 57.513 58.200 -0.044 0.000 1.095 87 S CB -0.200 62.993 63.200 -0.010 0.000 0.972 87 S HN 0.758 nan 8.310 nan 0.000 0.484 88 N N 2.828 121.555 118.700 0.045 0.000 2.509 88 N HA 0.346 5.088 4.740 0.003 0.000 0.287 88 N C -0.056 175.501 175.510 0.077 0.000 1.121 88 N CA -0.278 52.808 53.050 0.060 0.000 0.977 88 N CB 1.557 40.069 38.487 0.042 0.000 1.167 88 N HN 0.758 nan 8.380 nan 0.000 0.476 89 A N 0.972 123.841 122.820 0.082 0.000 2.561 89 A HA 0.140 4.462 4.320 0.003 0.000 0.251 89 A C 1.503 179.133 177.584 0.076 0.000 1.062 89 A CA 0.439 52.529 52.037 0.088 0.000 0.761 89 A CB -0.387 18.674 19.000 0.102 0.000 0.986 89 A HN 0.809 nan 8.150 nan 0.000 0.510 90 G N 2.081 110.921 108.800 0.066 0.000 2.432 90 G HA2 0.113 4.075 3.960 0.003 0.000 0.219 90 G HA3 0.113 4.075 3.960 0.003 0.000 0.219 90 G C 0.476 175.412 174.900 0.060 0.000 1.135 90 G CA 0.626 45.757 45.100 0.052 0.000 0.767 90 G HN 0.612 nan 8.290 nan 0.000 0.550 91 L N -0.039 121.238 121.223 0.089 0.000 2.388 91 L HA 0.518 4.860 4.340 0.003 0.000 0.264 91 L C -0.690 176.324 176.870 0.241 0.000 0.998 91 L CA -0.647 54.276 54.840 0.138 0.000 0.817 91 L CB 2.616 44.743 42.059 0.114 0.000 1.338 91 L HN -0.095 nan 8.230 nan 0.000 0.414 92 S N 0.728 116.535 115.700 0.178 0.000 2.664 92 S HA 0.975 5.447 4.470 0.003 0.000 0.304 92 S C -0.561 174.001 174.600 -0.063 0.000 1.099 92 S CA -0.324 57.909 58.200 0.055 0.000 1.003 92 S CB 2.265 65.469 63.200 0.005 0.000 1.092 92 S HN 0.798 nan 8.310 nan 0.000 0.525 101 T N 1.133 115.723 114.554 0.059 0.000 2.943 101 T HA 0.414 4.766 4.350 0.003 0.000 0.284 101 T C 0.748 175.487 174.700 0.065 0.000 1.015 101 T CA 0.214 62.340 62.100 0.043 0.000 1.042 101 T CB 1.262 70.152 68.868 0.037 0.000 1.055 101 T HN 0.875 nan 8.240 nan 0.000 0.500 102 E N 1.266 121.487 120.200 0.035 0.000 2.130 102 E HA -0.226 4.126 4.350 0.003 0.000 0.196 102 E C 1.635 178.291 176.600 0.093 0.000 0.998 102 E CA 1.802 58.231 56.400 0.048 0.000 0.806 102 E CB -0.016 29.690 29.700 0.010 0.000 0.738 102 E HN 0.841 nan 8.360 nan 0.000 0.459 103 E N 0.008 120.245 120.200 0.062 0.000 2.051 103 E HA -0.231 4.121 4.350 0.003 0.000 0.192 103 E C 2.281 178.913 176.600 0.054 0.000 0.991 103 E CA 1.864 58.294 56.400 0.051 0.000 0.799 103 E CB -0.091 29.628 29.700 0.033 0.000 0.748 103 E HN 0.220 nan 8.360 nan 0.000 0.449 104 K N 0.475 120.914 120.400 0.065 0.000 2.097 104 K HA -0.143 4.178 4.320 0.003 0.000 0.205 104 K C 1.733 178.351 176.600 0.031 0.000 1.050 104 K CA 1.359 57.674 56.287 0.046 0.000 0.938 104 K CB -1.141 31.398 32.500 0.065 0.000 0.718 104 K HN 0.282 nan 8.250 nan 0.000 0.442 105 F N 1.831 121.753 119.950 -0.046 0.000 2.075 105 F HA -0.110 4.417 4.527 0.001 0.000 0.297 105 F C 2.378 178.130 175.800 -0.079 0.000 1.113 105 F CA 2.081 60.041 58.000 -0.067 0.000 1.218 105 F CB 0.158 39.131 39.000 -0.045 0.000 0.984 105 F HN 0.365 nan 8.300 nan 0.000 0.472 106 E N -0.306 119.984 120.200 0.149 0.000 2.153 106 E HA -0.233 4.119 4.350 0.003 0.000 0.194 106 E C 2.308 178.870 176.600 -0.062 0.000 0.988 106 E CA 1.332 57.761 56.400 0.049 0.000 0.811 106 E CB -0.196 29.555 29.700 0.086 0.000 0.746 106 E HN 0.216 nan 8.360 nan 0.000 0.466 107 K N 0.756 121.118 120.400 -0.063 0.000 2.057 107 K HA -0.100 4.222 4.320 0.003 0.000 0.207 107 K C 2.095 178.607 176.600 -0.148 0.000 1.049 107 K CA 1.088 57.329 56.287 -0.076 0.000 0.931 107 K CB -0.687 31.786 32.500 -0.045 0.000 0.714 107 K HN 0.060 nan 8.250 nan 0.000 0.440 108 V N 1.311 121.068 119.914 -0.261 0.000 2.379 108 V HA -0.133 3.989 4.120 0.003 0.000 0.245 108 V C 2.468 178.341 176.094 -0.368 0.000 1.044 108 V CA 1.656 63.713 62.300 -0.406 0.000 1.036 108 V CB -0.404 30.976 31.823 -0.739 0.000 0.664 108 V HN 0.403 nan 8.190 nan 0.000 0.453 109 I N 0.840 121.169 120.570 -0.400 0.000 2.208 109 I HA -0.218 3.953 4.170 0.003 0.000 0.245 109 I C 2.389 178.412 176.117 -0.157 0.000 1.097 109 I CA 1.756 62.872 61.300 -0.308 0.000 1.363 109 I CB -1.504 36.307 38.000 -0.315 0.000 1.051 109 I HN 0.400 nan 8.210 nan 0.000 0.413 110 N N 1.169 119.799 118.700 -0.117 0.000 2.120 110 N HA -0.101 4.641 4.740 0.003 0.000 0.188 110 N C 1.790 177.280 175.510 -0.033 0.000 1.024 110 N CA 1.829 54.848 53.050 -0.052 0.000 0.852 110 N CB -0.016 38.451 38.487 -0.033 0.000 1.003 110 N HN 0.328 nan 8.380 nan 0.000 0.424 111 A N -0.060 122.727 122.820 -0.055 0.000 1.898 111 A HA 0.014 4.336 4.320 0.003 0.000 0.214 111 A C 1.949 179.526 177.584 -0.012 0.000 1.183 111 A CA 1.250 53.273 52.037 -0.025 0.000 0.622 111 A CB -0.332 18.650 19.000 -0.029 0.000 0.824 111 A HN 0.318 nan 8.150 nan 0.000 0.444 112 N N -1.154 117.514 118.700 -0.054 0.000 2.402 112 N HA 0.064 4.806 4.740 0.003 0.000 0.174 112 N C 1.329 176.829 175.510 -0.018 0.000 1.027 112 N CA 0.832 53.864 53.050 -0.029 0.000 0.891 112 N CB 0.029 38.472 38.487 -0.073 0.000 1.016 112 N HN 0.392 nan 8.380 nan 0.000 0.439 113 L N 0.079 121.273 121.223 -0.049 0.000 2.379 113 L HA 0.230 4.572 4.340 0.003 0.000 0.190 113 L C 1.721 178.606 176.870 0.025 0.000 1.111 113 L CA 1.589 56.406 54.840 -0.039 0.000 0.820 113 L CB -1.054 40.953 42.059 -0.085 0.000 1.046 113 L HN -0.055 nan 8.230 nan 0.000 0.485 114 T N -0.074 114.494 114.554 0.023 0.000 2.833 114 T HA -0.066 4.286 4.350 0.003 0.000 0.269 114 T C 1.683 176.483 174.700 0.166 0.000 1.054 114 T CA 1.155 63.316 62.100 0.101 0.000 1.135 114 T CB -0.865 68.032 68.868 0.047 0.000 0.869 114 T HN 0.550 nan 8.240 nan 0.000 0.466 115 G N 1.287 110.145 108.800 0.097 0.000 2.440 115 G HA2 -0.085 3.877 3.960 0.003 0.000 0.218 115 G HA3 -0.085 3.877 3.960 0.003 0.000 0.218 115 G C 1.835 176.812 174.900 0.128 0.000 1.154 115 G CA 0.890 46.048 45.100 0.097 0.000 0.767 115 G HN 0.582 nan 8.290 nan 0.000 0.552 116 A N 0.551 123.462 122.820 0.151 0.000 1.902 116 A HA 0.022 4.344 4.320 0.003 0.000 0.217 116 A C 2.176 179.898 177.584 0.231 0.000 1.181 116 A CA 1.700 53.878 52.037 0.236 0.000 0.623 116 A CB -0.597 18.515 19.000 0.186 0.000 0.818 116 A HN 0.493 nan 8.150 nan 0.000 0.443 117 F N 0.800 120.780 119.950 0.050 0.000 2.126 117 F HA -0.184 4.344 4.527 0.001 0.000 0.299 117 F C 2.324 178.146 175.800 0.036 0.000 1.096 117 F CA 1.952 59.968 58.000 0.026 0.000 1.255 117 F CB -0.298 38.692 39.000 -0.016 0.000 0.997 117 F HN 0.119 nan 8.300 nan 0.000 0.479 118 R N 0.222 120.625 120.500 -0.161 0.000 2.073 118 R HA -0.138 4.204 4.340 0.003 0.000 0.234 118 R C 2.330 178.473 176.300 -0.262 0.000 1.134 118 R CA 2.102 58.042 56.100 -0.267 0.000 0.952 118 R CB -0.925 29.367 30.300 -0.014 0.000 0.850 118 R HN 0.468 nan 8.270 nan 0.000 0.433 119 V N -1.944 117.927 119.914 -0.072 0.000 2.453 119 V HA -0.010 4.112 4.120 0.003 0.000 0.247 119 V C 2.266 178.309 176.094 -0.085 0.000 1.048 119 V CA 1.581 63.897 62.300 0.027 0.000 1.049 119 V CB -0.859 31.092 31.823 0.214 0.000 0.672 119 V HN 0.243 nan 8.190 nan 0.000 0.457 120 A N -0.269 122.521 122.820 -0.050 0.000 1.902 120 A HA -0.231 4.091 4.320 0.003 0.000 0.217 120 A C 2.349 179.806 177.584 -0.212 0.000 1.181 120 A CA 2.043 54.062 52.037 -0.031 0.000 0.623 120 A CB -0.752 18.358 19.000 0.182 0.000 0.818 120 A HN 0.570 nan 8.150 nan 0.000 0.443 121 Q N -0.371 119.171 119.800 -0.431 0.000 2.084 121 Q HA -0.209 4.133 4.340 0.003 0.000 0.202 121 Q C 2.260 178.027 176.000 -0.389 0.000 0.978 121 Q CA 1.968 57.493 55.803 -0.464 0.000 0.844 121 Q CB -0.228 28.017 28.738 -0.822 0.000 0.898 121 Q HN 0.528 nan 8.270 nan 0.000 0.426 122 R N 0.291 120.486 120.500 -0.508 0.000 2.115 122 R HA 0.014 4.356 4.340 0.003 0.000 0.230 122 R C 1.885 177.736 176.300 -0.748 0.000 1.111 122 R CA 1.525 57.231 56.100 -0.657 0.000 0.976 122 R CB -0.691 29.061 30.300 -0.913 0.000 0.870 122 R HN 0.247 nan 8.270 nan 0.000 0.445 123 A N -0.357 122.071 122.820 -0.653 0.000 2.016 123 A HA -0.061 4.261 4.320 0.003 0.000 0.217 123 A C 2.081 179.586 177.584 -0.132 0.000 1.162 123 A CA 1.307 53.180 52.037 -0.273 0.000 0.662 123 A CB -0.635 18.375 19.000 0.016 0.000 0.812 123 A HN 0.540 nan 8.150 nan 0.000 0.450 124 S N 0.200 115.808 115.700 -0.153 0.000 2.383 124 S HA -0.188 4.284 4.470 0.003 0.000 0.227 124 S C 2.007 176.569 174.600 -0.063 0.000 1.026 124 S CA 1.154 59.302 58.200 -0.087 0.000 0.981 124 S CB -0.442 62.708 63.200 -0.083 0.000 0.818 124 S HN 0.597 nan 8.310 nan 0.000 0.472 125 R N 0.942 121.395 120.500 -0.077 0.000 2.080 125 R HA -0.026 4.316 4.340 0.003 0.000 0.236 125 R C 2.880 179.165 176.300 -0.024 0.000 1.137 125 R CA 1.565 57.635 56.100 -0.049 0.000 0.943 125 R CB -0.776 29.490 30.300 -0.057 0.000 0.846 125 R HN 0.533 nan 8.270 nan 0.000 0.431 126 S N 0.234 115.923 115.700 -0.018 0.000 2.383 126 S HA -0.107 4.365 4.470 0.003 0.000 0.227 126 S C 1.957 176.573 174.600 0.026 0.000 1.026 126 S CA 1.113 59.320 58.200 0.011 0.000 0.981 126 S CB 0.000 63.219 63.200 0.032 0.000 0.818 126 S HN 0.184 nan 8.310 nan 0.000 0.472 127 M N 0.614 120.226 119.600 0.020 0.000 2.117 127 M HA -0.141 4.341 4.480 0.003 0.000 0.262 127 M C 2.501 178.809 176.300 0.014 0.000 1.065 127 M CA 1.838 57.154 55.300 0.026 0.000 1.114 127 M CB -0.437 32.156 32.600 -0.011 0.000 1.361 127 M HN 0.433 nan 8.290 nan 0.000 0.408 128 Q N 0.586 120.384 119.800 -0.003 0.000 2.079 128 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 128 Q C 2.078 178.083 176.000 0.009 0.000 0.974 128 Q CA 1.639 57.440 55.803 -0.004 0.000 0.840 128 Q CB -0.032 28.699 28.738 -0.011 0.000 0.898 128 Q HN 0.384 nan 8.270 nan 0.000 0.430 129 R N -0.101 120.405 120.500 0.010 0.000 2.096 129 R HA -0.091 4.251 4.340 0.003 0.000 0.235 129 R C 0.874 177.188 176.300 0.023 0.000 1.127 129 R CA 1.961 58.069 56.100 0.013 0.000 0.968 129 R CB -0.055 30.250 30.300 0.008 0.000 0.861 129 R HN 0.354 nan 8.270 nan 0.000 0.440 130 N N -0.553 118.170 118.700 0.038 0.000 2.336 130 N HA -0.019 4.723 4.740 0.003 0.000 0.189 130 N C -0.790 174.769 175.510 0.081 0.000 1.113 130 N CA 0.217 53.298 53.050 0.052 0.000 0.858 130 N CB 0.894 39.416 38.487 0.060 0.000 0.970 130 N HN -0.066 nan 8.380 nan 0.000 0.471 131 K N -0.128 120.313 120.400 0.069 0.000 3.077 131 K HA -0.229 4.093 4.320 0.003 0.000 0.264 131 K C -0.874 175.815 176.600 0.148 0.000 1.008 131 K CA 0.771 57.102 56.287 0.072 0.000 0.740 131 K CB -2.750 29.784 32.500 0.057 0.000 1.273 131 K HN 0.522 nan 8.250 nan 0.000 0.477 132 F N -1.426 118.511 119.950 -0.020 0.000 2.622 132 F HA 0.583 5.113 4.527 0.005 0.000 0.318 132 F C 0.058 175.839 175.800 -0.032 0.000 1.135 132 F CA 0.326 58.309 58.000 -0.029 0.000 1.015 132 F CB 1.920 40.897 39.000 -0.038 0.000 1.275 132 F HN 0.292 nan 8.300 nan 0.000 0.457 133 G N 4.907 113.209 108.800 -0.831 0.000 2.733 133 G HA2 0.562 4.524 3.960 0.003 0.000 0.297 133 G HA3 0.562 4.524 3.960 0.003 0.000 0.297 133 G C -2.340 172.201 174.900 -0.598 0.000 1.452 133 G CA -1.061 43.738 45.100 -0.501 0.000 0.940 133 G HN 0.478 nan 8.290 nan 0.000 0.547 134 R N 1.907 122.183 120.500 -0.373 0.000 2.435 134 R HA 0.426 4.768 4.340 0.003 0.000 0.308 134 R C -0.435 175.751 176.300 -0.190 0.000 0.975 134 R CA -0.645 55.292 56.100 -0.271 0.000 0.867 134 R CB 1.608 31.776 30.300 -0.220 0.000 1.171 134 R HN 0.589 nan 8.270 nan 0.000 0.470 135 M N 4.372 123.861 119.600 -0.185 0.000 2.180 135 M HA 0.522 5.004 4.480 0.003 0.000 0.350 135 M C -0.158 175.940 176.300 -0.336 0.000 1.125 135 M CA -0.315 54.809 55.300 -0.294 0.000 1.031 135 M CB 1.385 33.843 32.600 -0.237 0.000 1.623 135 M HN 0.346 nan 8.290 nan 0.000 0.451 136 I N 3.689 123.986 120.570 -0.455 0.000 2.439 136 I HA 0.386 4.558 4.170 0.003 0.000 0.283 136 I C -1.233 174.660 176.117 -0.375 0.000 1.023 136 I CA -0.375 60.764 61.300 -0.268 0.000 1.100 136 I CB 1.119 39.038 38.000 -0.135 0.000 1.238 136 I HN 0.515 nan 8.210 nan 0.000 0.445 137 F N 6.293 126.248 119.950 0.009 0.000 2.408 137 F HA 0.482 5.011 4.527 0.003 0.000 0.344 137 F C 0.201 176.012 175.800 0.018 0.000 1.112 137 F CA -0.804 57.206 58.000 0.015 0.000 1.096 137 F CB 1.178 40.187 39.000 0.014 0.000 1.129 137 F HN 0.151 nan 8.300 nan 0.000 0.486 138 I N 3.021 123.689 120.570 0.164 0.000 2.330 138 I HA 0.295 4.467 4.170 0.003 0.000 0.289 138 I C 0.717 176.898 176.117 0.107 0.000 1.001 138 I CA -0.643 60.721 61.300 0.106 0.000 1.193 138 I CB 0.567 38.606 38.000 0.065 0.000 1.345 138 I HN 0.626 nan 8.210 nan 0.000 0.461 139 G N 4.732 113.582 108.800 0.084 0.000 2.544 139 G HA2 0.299 4.260 3.960 0.003 0.000 0.242 139 G HA3 0.299 4.260 3.960 0.003 0.000 0.242 139 G C 0.352 175.280 174.900 0.046 0.000 1.247 139 G CA -0.330 44.806 45.100 0.060 0.000 0.840 139 G HN 0.735 nan 8.290 nan 0.000 0.578 140 S N -0.214 115.517 115.700 0.052 0.000 2.576 140 S HA 0.253 4.724 4.470 0.003 0.000 0.272 140 S C 0.385 174.973 174.600 -0.021 0.000 1.352 140 S CA -0.839 57.384 58.200 0.037 0.000 1.021 140 S CB 1.459 64.713 63.200 0.089 0.000 0.887 140 S HN 0.486 nan 8.310 nan 0.000 0.542 141 V N 2.041 121.929 119.914 -0.043 0.000 2.775 141 V HA 0.695 4.817 4.120 0.003 0.000 0.299 141 V C 0.794 176.799 176.094 -0.148 0.000 1.062 141 V CA 1.031 63.285 62.300 -0.076 0.000 1.063 141 V CB 0.303 32.112 31.823 -0.024 0.000 0.994 141 V HN 1.340 nan 8.190 nan 0.000 0.483 151 A N 1.417 124.333 122.820 0.160 0.000 1.978 151 A HA -0.140 4.182 4.320 0.003 0.000 0.220 151 A C 1.773 179.486 177.584 0.216 0.000 1.170 151 A CA 2.421 54.574 52.037 0.194 0.000 0.636 151 A CB -0.308 18.823 19.000 0.219 0.000 0.810 151 A HN 1.224 nan 8.150 nan 0.000 0.448 152 N N -0.988 117.787 118.700 0.125 0.000 2.106 152 N HA -0.184 4.558 4.740 0.003 0.000 0.188 152 N C 1.528 176.825 175.510 -0.355 0.000 1.029 152 N CA 2.034 54.878 53.050 -0.343 0.000 0.848 152 N CB -0.943 37.283 38.487 -0.435 0.000 1.007 152 N HN 0.543 nan 8.380 nan 0.000 0.423 153 Y N 0.989 121.225 120.300 -0.106 0.000 2.200 153 Y HA 0.108 4.658 4.550 0.000 0.000 0.290 153 Y C 2.802 178.660 175.900 -0.070 0.000 1.137 153 Y CA 1.421 59.469 58.100 -0.087 0.000 1.163 153 Y CB -0.460 37.969 38.460 -0.052 0.000 0.988 153 Y HN 0.212 nan 8.280 nan 0.000 0.518 154 A N 0.039 122.920 122.820 0.102 0.000 1.902 154 A HA -0.159 4.163 4.320 0.003 0.000 0.217 154 A C 2.401 179.994 177.584 0.016 0.000 1.181 154 A CA 1.790 53.858 52.037 0.051 0.000 0.623 154 A CB -1.209 17.822 19.000 0.052 0.000 0.818 154 A HN 0.411 nan 8.150 nan 0.000 0.443 155 A N 0.274 123.096 122.820 0.004 0.000 1.898 155 A HA -0.082 4.240 4.320 0.003 0.000 0.216 155 A C 2.535 180.077 177.584 -0.070 0.000 1.181 155 A CA 2.352 54.386 52.037 -0.006 0.000 0.620 155 A CB -0.931 18.104 19.000 0.057 0.000 0.819 155 A HN 0.973 nan 8.150 nan 0.000 0.442 156 S N -0.422 115.196 115.700 -0.137 0.000 2.371 156 S HA -0.136 4.336 4.470 0.003 0.000 0.224 156 S C 1.960 176.518 174.600 -0.071 0.000 1.029 156 S CA 1.455 59.571 58.200 -0.139 0.000 0.978 156 S CB -0.313 62.761 63.200 -0.209 0.000 0.833 156 S HN 0.557 nan 8.310 nan 0.000 0.466 157 K N 1.373 121.754 120.400 -0.031 0.000 2.057 157 K HA 0.084 4.406 4.320 0.003 0.000 0.206 157 K C 2.375 178.958 176.600 -0.029 0.000 1.050 157 K CA 1.092 57.372 56.287 -0.011 0.000 0.935 157 K CB -0.525 31.983 32.500 0.014 0.000 0.715 157 K HN 0.473 nan 8.250 nan 0.000 0.439 158 A N 0.493 123.297 122.820 -0.028 0.000 1.930 158 A HA -0.034 4.288 4.320 0.003 0.000 0.217 158 A C 2.287 179.842 177.584 -0.049 0.000 1.175 158 A CA 1.691 53.709 52.037 -0.031 0.000 0.627 158 A CB -0.984 18.005 19.000 -0.018 0.000 0.815 158 A HN 0.503 nan 8.150 nan 0.000 0.443 159 G N -0.412 108.355 108.800 -0.056 0.000 2.440 159 G HA2 -0.144 3.818 3.960 0.003 0.000 0.218 159 G HA3 -0.144 3.818 3.960 0.003 0.000 0.218 159 G C 1.491 176.325 174.900 -0.110 0.000 1.154 159 G CA 1.286 46.342 45.100 -0.073 0.000 0.767 159 G HN 0.310 nan 8.290 nan 0.000 0.552 160 V N 0.981 120.819 119.914 -0.127 0.000 2.427 160 V HA -0.127 3.995 4.120 0.003 0.000 0.248 160 V C 2.779 178.721 176.094 -0.252 0.000 1.051 160 V CA 1.422 63.587 62.300 -0.225 0.000 1.048 160 V CB -0.324 31.389 31.823 -0.184 0.000 0.666 160 V HN 0.396 nan 8.190 nan 0.000 0.456 161 I N 0.742 121.228 120.570 -0.140 0.000 2.163 161 I HA -0.189 3.983 4.170 0.003 0.000 0.243 161 I C 2.601 178.656 176.117 -0.102 0.000 1.085 161 I CA 1.837 63.076 61.300 -0.102 0.000 1.347 161 I CB -0.906 37.065 38.000 -0.050 0.000 1.044 161 I HN 0.396 nan 8.210 nan 0.000 0.408 162 G N 0.189 108.935 108.800 -0.091 0.000 2.418 162 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 162 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 162 G C 1.744 176.589 174.900 -0.093 0.000 1.158 162 G CA 0.658 45.712 45.100 -0.076 0.000 0.771 162 G HN 0.271 nan 8.290 nan 0.000 0.545 163 M N 0.749 120.270 119.600 -0.133 0.000 2.086 163 M HA -0.005 4.476 4.480 0.003 0.000 0.261 163 M C 2.856 179.062 176.300 -0.157 0.000 1.067 163 M CA 1.760 56.976 55.300 -0.140 0.000 1.116 163 M CB -0.156 32.334 32.600 -0.183 0.000 1.348 163 M HN 0.294 nan 8.290 nan 0.000 0.407 164 A N 0.478 123.142 122.820 -0.259 0.000 1.940 164 A HA -0.207 4.115 4.320 0.003 0.000 0.219 164 A C 2.076 179.634 177.584 -0.043 0.000 1.176 164 A CA 1.834 53.772 52.037 -0.165 0.000 0.631 164 A CB -0.698 18.206 19.000 -0.160 0.000 0.814 164 A HN 0.584 nan 8.150 nan 0.000 0.446 165 R N -0.966 119.501 120.500 -0.054 0.000 2.092 165 R HA -0.069 4.273 4.340 0.003 0.000 0.231 165 R C 2.638 178.922 176.300 -0.026 0.000 1.119 165 R CA 1.285 57.365 56.100 -0.032 0.000 0.970 165 R CB -0.359 29.920 30.300 -0.035 0.000 0.864 165 R HN 0.559 nan 8.270 nan 0.000 0.440 166 S N 0.905 116.587 115.700 -0.031 0.000 2.356 166 S HA -0.103 4.369 4.470 0.003 0.000 0.223 166 S C 1.944 176.542 174.600 -0.004 0.000 1.032 166 S CA 1.068 59.257 58.200 -0.018 0.000 1.005 166 S CB -0.110 63.078 63.200 -0.019 0.000 0.867 166 S HN 0.194 nan 8.310 nan 0.000 0.449 167 I N 1.647 122.221 120.570 0.006 0.000 2.226 167 I HA -0.172 4.000 4.170 0.003 0.000 0.245 167 I C 2.807 178.931 176.117 0.013 0.000 1.100 167 I CA 1.174 62.490 61.300 0.026 0.000 1.374 167 I CB -0.547 37.494 38.000 0.067 0.000 1.057 167 I HN 0.380 nan 8.210 nan 0.000 0.413 168 A N 0.822 123.646 122.820 0.008 0.000 1.933 168 A HA -0.193 4.129 4.320 0.003 0.000 0.218 168 A C 2.410 179.981 177.584 -0.022 0.000 1.175 168 A CA 1.401 53.432 52.037 -0.011 0.000 0.628 168 A CB -0.546 18.445 19.000 -0.015 0.000 0.814 168 A HN 0.315 nan 8.150 nan 0.000 0.444 169 R N -0.774 119.714 120.500 -0.019 0.000 2.096 169 R HA -0.145 4.197 4.340 0.003 0.000 0.235 169 R C 2.271 178.563 176.300 -0.014 0.000 1.127 169 R CA 1.549 57.637 56.100 -0.020 0.000 0.968 169 R CB -0.239 30.050 30.300 -0.018 0.000 0.861 169 R HN 0.797 nan 8.270 nan 0.000 0.440 170 E N 0.564 120.759 120.200 -0.009 0.000 2.086 170 E HA -0.066 4.285 4.350 0.003 0.000 0.190 170 E C 1.541 178.136 176.600 -0.008 0.000 0.975 170 E CA 0.658 57.055 56.400 -0.005 0.000 0.813 170 E CB 0.297 29.998 29.700 0.002 0.000 0.768 170 E HN 0.244 nan 8.360 nan 0.000 0.457 171 L N 0.138 121.353 121.223 -0.013 0.000 2.664 171 L HA 0.187 4.529 4.340 0.003 0.000 0.233 171 L C 2.028 178.879 176.870 -0.031 0.000 1.113 171 L CA -0.120 54.708 54.840 -0.020 0.000 0.896 171 L CB 0.513 42.559 42.059 -0.021 0.000 1.163 171 L HN 0.011 nan 8.230 nan 0.000 0.497 172 S N 1.079 116.760 115.700 -0.033 0.000 2.419 172 S HA -0.173 4.299 4.470 0.003 0.000 0.233 172 S C 1.929 176.516 174.600 -0.022 0.000 1.016 172 S CA 1.407 59.582 58.200 -0.041 0.000 0.974 172 S CB -0.108 63.063 63.200 -0.050 0.000 0.786 172 S HN 0.517 nan 8.310 nan 0.000 0.492 173 K N 1.443 121.837 120.400 -0.011 0.000 2.280 173 K HA 0.080 4.402 4.320 0.003 0.000 0.202 173 K C 1.384 177.985 176.600 0.003 0.000 1.047 173 K CA 1.277 57.566 56.287 0.003 0.000 0.942 173 K CB -0.195 32.307 32.500 0.004 0.000 0.739 173 K HN 0.263 nan 8.250 nan 0.000 0.457 174 A N 1.722 124.536 122.820 -0.009 0.000 2.415 174 A HA 0.103 4.425 4.320 0.003 0.000 0.248 174 A C 0.303 177.875 177.584 -0.020 0.000 1.299 174 A CA 0.017 52.049 52.037 -0.008 0.000 0.899 174 A CB -0.506 18.487 19.000 -0.011 0.000 0.997 174 A HN 0.566 nan 8.150 nan 0.000 0.506 175 N N -1.232 117.450 118.700 -0.030 0.000 2.725 175 N HA -0.151 4.591 4.740 0.003 0.000 0.249 175 N C -0.909 174.490 175.510 -0.186 0.000 1.103 175 N CA 1.083 54.091 53.050 -0.069 0.000 0.707 175 N CB -1.648 36.834 38.487 -0.009 0.000 1.043 175 N HN 0.233 nan 8.380 nan 0.000 0.553 176 V N 1.147 120.972 119.914 -0.148 0.000 2.326 176 V HA 0.511 4.633 4.120 0.003 0.000 0.281 176 V C 0.673 176.684 176.094 -0.138 0.000 1.015 176 V CA -0.064 62.127 62.300 -0.182 0.000 0.823 176 V CB 1.332 33.087 31.823 -0.112 0.000 1.009 176 V HN 0.403 nan 8.190 nan 0.000 0.436 177 T N 1.891 116.341 114.554 -0.173 0.000 2.952 177 T HA 0.907 5.259 4.350 0.003 0.000 0.286 177 T C -0.302 174.356 174.700 -0.070 0.000 1.024 177 T CA -0.612 61.422 62.100 -0.111 0.000 1.029 177 T CB 2.256 71.050 68.868 -0.125 0.000 1.094 177 T HN 1.009 nan 8.240 nan 0.000 0.515 178 A N 2.188 125.004 122.820 -0.006 0.000 2.402 178 A HA 0.740 5.062 4.320 0.003 0.000 0.291 178 A C -0.827 176.819 177.584 0.104 0.000 1.051 178 A CA -0.908 51.186 52.037 0.095 0.000 0.716 178 A CB 0.933 20.047 19.000 0.191 0.000 1.223 178 A HN 0.790 nan 8.150 nan 0.000 0.425 179 N N 0.238 119.017 118.700 0.131 0.000 2.455 179 N HA 0.667 5.409 4.740 0.003 0.000 0.278 179 N C -1.436 174.187 175.510 0.188 0.000 1.291 179 N CA -0.370 52.746 53.050 0.111 0.000 0.780 179 N CB 2.338 40.852 38.487 0.046 0.000 1.520 179 N HN 0.337 nan 8.380 nan 0.000 0.486 180 V N 0.973 120.972 119.914 0.142 0.000 2.604 180 V HA 0.462 4.584 4.120 0.003 0.000 0.305 180 V C -0.238 175.918 176.094 0.103 0.000 1.043 180 V CA -0.796 61.596 62.300 0.153 0.000 0.888 180 V CB 2.108 33.999 31.823 0.112 0.000 0.995 180 V HN 0.337 nan 8.190 nan 0.000 0.429 181 V N 3.363 123.337 119.914 0.099 0.000 2.398 181 V HA 0.728 4.850 4.120 0.003 0.000 0.286 181 V C 0.419 176.550 176.094 0.061 0.000 1.026 181 V CA -0.354 61.991 62.300 0.076 0.000 0.868 181 V CB 1.611 33.478 31.823 0.073 0.000 0.982 181 V HN 1.005 nan 8.190 nan 0.000 0.443 182 A N 7.692 130.537 122.820 0.041 0.000 2.644 182 A HA 0.734 5.056 4.320 0.003 0.000 0.343 182 A C -2.527 175.059 177.584 0.003 0.000 1.324 182 A CA -1.576 50.473 52.037 0.019 0.000 0.846 182 A CB 0.313 19.319 19.000 0.009 0.000 1.128 182 A HN 0.591 nan 8.150 nan 0.000 0.484 183 P HA 0.249 nan 4.420 nan 0.000 0.271 183 P C 0.769 178.034 177.300 -0.058 0.000 1.218 183 P CA 0.388 63.482 63.100 -0.011 0.000 0.780 183 P CB 1.330 33.031 31.700 0.002 0.000 0.901 184 G N 1.140 109.902 108.800 -0.063 0.000 3.286 184 G HA2 0.176 4.138 3.960 0.003 0.000 0.173 184 G HA3 0.176 4.138 3.960 0.003 0.000 0.173 184 G C -0.805 173.994 174.900 -0.168 0.000 1.704 184 G CA -0.400 44.609 45.100 -0.152 0.000 1.041 184 G HN 0.437 nan 8.290 nan 0.000 0.561 185 Y N 0.781 121.081 120.300 0.000 0.000 2.486 185 Y HA 0.357 4.912 4.550 0.008 0.000 0.348 185 Y C 0.128 176.031 175.900 0.004 0.000 1.000 185 Y CA -0.508 57.591 58.100 -0.001 0.000 1.253 185 Y CB 0.764 39.227 38.460 0.005 0.000 1.140 185 Y HN -0.065 nan 8.280 nan 0.000 0.526 186 I N 3.270 123.937 120.570 0.161 0.000 2.474 186 I HA 0.117 4.289 4.170 0.003 0.000 0.294 186 I C -0.437 175.729 176.117 0.082 0.000 1.005 186 I CA -1.002 60.355 61.300 0.096 0.000 1.113 186 I CB 1.732 39.767 38.000 0.058 0.000 1.289 186 I HN 0.528 nan 8.210 nan 0.000 0.436 187 D N 5.229 125.664 120.400 0.058 0.000 2.374 187 D HA 0.265 4.907 4.640 0.003 0.000 0.240 187 D C 0.092 176.410 176.300 0.030 0.000 1.229 187 D CA 0.152 54.175 54.000 0.037 0.000 0.895 187 D CB 0.657 41.472 40.800 0.025 0.000 1.046 187 D HN 0.684 nan 8.370 nan 0.000 0.498 203 L N 0.994 122.218 121.223 0.002 0.000 2.395 203 L HA -0.003 4.339 4.340 0.003 0.000 0.218 203 L C 3.104 180.009 176.870 0.057 0.000 1.130 203 L CA 1.352 56.214 54.840 0.036 0.000 0.826 203 L CB -0.458 41.604 42.059 0.005 0.000 0.941 203 L HN 0.678 nan 8.230 nan 0.000 0.451 204 Q N -0.260 119.561 119.800 0.035 0.000 2.226 204 Q HA -0.210 4.132 4.340 0.003 0.000 0.204 204 Q C 1.777 177.762 176.000 -0.026 0.000 0.975 204 Q CA 1.617 57.407 55.803 -0.022 0.000 0.866 204 Q CB -0.846 27.842 28.738 -0.083 0.000 0.915 204 Q HN 0.484 nan 8.270 nan 0.000 0.440 205 F N -0.434 119.544 119.950 0.048 0.000 2.765 205 F HA 0.370 4.899 4.527 0.002 0.000 0.302 205 F C 0.337 176.180 175.800 0.072 0.000 1.111 205 F CA -0.712 57.326 58.000 0.064 0.000 1.359 205 F CB 0.697 39.754 39.000 0.094 0.000 1.097 205 F HN 0.144 nan 8.300 nan 0.000 0.577 206 I N 1.065 121.775 120.570 0.233 0.000 2.354 206 I HA 0.210 4.382 4.170 0.003 0.000 0.286 206 I C -1.614 174.563 176.117 0.100 0.000 1.007 206 I CA -1.931 59.469 61.300 0.167 0.000 1.167 206 I CB 1.516 39.612 38.000 0.161 0.000 1.320 206 I HN -0.203 nan 8.210 nan 0.000 0.458 207 P HA -0.215 nan 4.420 nan 0.000 0.217 207 P C 1.424 178.749 177.300 0.041 0.000 1.148 207 P CA 1.134 64.265 63.100 0.052 0.000 0.828 207 P CB 0.305 32.033 31.700 0.048 0.000 0.783 208 A N -0.714 122.134 122.820 0.047 0.000 2.121 208 A HA -0.117 4.205 4.320 0.003 0.000 0.218 208 A C 0.915 178.519 177.584 0.033 0.000 1.154 208 A CA 1.013 53.072 52.037 0.037 0.000 0.679 208 A CB -0.768 18.256 19.000 0.040 0.000 0.795 208 A HN 0.022 nan 8.150 nan 0.000 0.458 209 K N -1.363 119.061 120.400 0.039 0.000 3.160 209 K HA -0.200 4.122 4.320 0.003 0.000 0.280 209 K C 0.016 176.631 176.600 0.026 0.000 1.154 209 K CA 1.688 57.992 56.287 0.029 0.000 0.822 209 K CB -2.120 30.390 32.500 0.016 0.000 1.239 209 K HN 1.001 nan 8.250 nan 0.000 0.489 210 R N -2.488 118.034 120.500 0.036 0.000 2.710 210 R HA 0.587 4.929 4.340 0.003 0.000 0.270 210 R C -0.091 176.239 176.300 0.050 0.000 1.021 210 R CA -0.766 55.353 56.100 0.032 0.000 0.889 210 R CB 1.315 31.630 30.300 0.025 0.000 1.243 210 R HN -0.041 nan 8.270 nan 0.000 0.464 211 V N -0.314 119.627 119.914 0.044 0.000 2.953 211 V HA 0.743 4.865 4.120 0.003 0.000 0.304 211 V C 0.554 176.684 176.094 0.060 0.000 1.073 211 V CA 0.228 62.569 62.300 0.068 0.000 1.064 211 V CB 1.083 32.937 31.823 0.051 0.000 1.047 211 V HN 0.897 nan 8.190 nan 0.000 0.478 212 G N 1.895 110.738 108.800 0.072 0.000 2.504 212 G HA2 0.574 4.536 3.960 0.003 0.000 0.288 212 G HA3 0.574 4.536 3.960 0.003 0.000 0.288 212 G C 0.022 174.950 174.900 0.046 0.000 1.182 212 G CA 0.103 45.235 45.100 0.053 0.000 0.894 212 G HN 1.389 nan 8.290 nan 0.000 0.521 213 T N -1.315 113.261 114.554 0.037 0.000 2.945 213 T HA 0.506 4.858 4.350 0.003 0.000 0.286 213 T C -1.815 172.904 174.700 0.033 0.000 1.025 213 T CA -1.662 60.457 62.100 0.032 0.000 1.039 213 T CB 2.358 71.241 68.868 0.025 0.000 1.068 213 T HN 0.132 nan 8.240 nan 0.000 0.497 214 P HA -0.057 nan 4.420 nan 0.000 0.216 214 P C 1.618 178.937 177.300 0.032 0.000 1.150 214 P CA 1.437 64.555 63.100 0.031 0.000 0.843 214 P CB -0.239 31.477 31.700 0.026 0.000 0.787 215 A N -0.131 122.706 122.820 0.029 0.000 1.933 215 A HA -0.229 4.093 4.320 0.003 0.000 0.218 215 A C 2.126 179.731 177.584 0.034 0.000 1.175 215 A CA 1.589 53.644 52.037 0.030 0.000 0.628 215 A CB -1.136 17.878 19.000 0.024 0.000 0.814 215 A HN 0.193 nan 8.150 nan 0.000 0.444 216 E N -0.471 119.749 120.200 0.032 0.000 2.150 216 E HA -0.092 4.260 4.350 0.003 0.000 0.193 216 E C 1.886 178.510 176.600 0.040 0.000 0.985 216 E CA 1.111 57.531 56.400 0.033 0.000 0.814 216 E CB -0.128 29.590 29.700 0.030 0.000 0.752 216 E HN 0.453 nan 8.360 nan 0.000 0.466 217 V N 1.025 120.964 119.914 0.042 0.000 2.407 217 V HA -0.181 3.941 4.120 0.003 0.000 0.245 217 V C 2.300 178.428 176.094 0.057 0.000 1.041 217 V CA 1.624 63.952 62.300 0.047 0.000 1.040 217 V CB -0.585 31.263 31.823 0.042 0.000 0.671 217 V HN 0.287 nan 8.190 nan 0.000 0.455 218 A N 0.795 123.647 122.820 0.053 0.000 1.978 218 A HA -0.108 4.214 4.320 0.003 0.000 0.220 218 A C 2.367 179.998 177.584 0.078 0.000 1.170 218 A CA 1.941 54.015 52.037 0.061 0.000 0.636 218 A CB -1.110 17.921 19.000 0.052 0.000 0.810 218 A HN 0.538 nan 8.150 nan 0.000 0.448 219 G N -0.758 108.086 108.800 0.074 0.000 2.422 219 G HA2 -0.037 3.924 3.960 0.003 0.000 0.218 219 G HA3 -0.037 3.924 3.960 0.003 0.000 0.218 219 G C 1.429 176.407 174.900 0.129 0.000 1.140 219 G CA 1.165 46.318 45.100 0.088 0.000 0.775 219 G HN 0.336 nan 8.290 nan 0.000 0.545 220 V N 0.596 120.582 119.914 0.120 0.000 2.453 220 V HA -0.121 4.001 4.120 0.003 0.000 0.247 220 V C 2.963 179.179 176.094 0.204 0.000 1.048 220 V CA 1.223 63.625 62.300 0.171 0.000 1.049 220 V CB -0.226 31.669 31.823 0.121 0.000 0.672 220 V HN 0.234 nan 8.190 nan 0.000 0.457 221 V N -0.163 119.831 119.914 0.132 0.000 2.427 221 V HA -0.241 3.881 4.120 0.003 0.000 0.248 221 V C 2.684 178.847 176.094 0.116 0.000 1.051 221 V CA 2.214 64.573 62.300 0.099 0.000 1.048 221 V CB -0.699 31.162 31.823 0.063 0.000 0.666 221 V HN 0.618 nan 8.190 nan 0.000 0.456 222 S N -0.123 115.667 115.700 0.151 0.000 2.359 222 S HA -0.262 4.210 4.470 0.003 0.000 0.224 222 S C 1.948 176.678 174.600 0.216 0.000 1.035 222 S CA 2.194 60.506 58.200 0.186 0.000 1.018 222 S CB -0.476 62.828 63.200 0.174 0.000 0.876 222 S HN 0.603 nan 8.310 nan 0.000 0.448 223 F N 2.074 122.079 119.950 0.092 0.000 2.102 223 F HA 0.033 4.559 4.527 -0.001 0.000 0.298 223 F C 1.816 177.667 175.800 0.086 0.000 1.105 223 F CA 1.563 59.615 58.000 0.088 0.000 1.239 223 F CB -0.620 38.419 39.000 0.066 0.000 0.991 223 F HN 0.204 nan 8.300 nan 0.000 0.474 224 L N 0.034 121.139 121.223 -0.196 0.000 2.265 224 L HA -0.139 4.203 4.340 0.003 0.000 0.215 224 L C 2.606 179.359 176.870 -0.195 0.000 1.117 224 L CA 0.956 55.615 54.840 -0.302 0.000 0.782 224 L CB -1.017 40.992 42.059 -0.083 0.000 0.914 224 L HN 0.322 nan 8.230 nan 0.000 0.441 225 A N -0.529 122.245 122.820 -0.078 0.000 2.072 225 A HA -0.008 4.314 4.320 0.003 0.000 0.216 225 A C 1.534 179.137 177.584 0.032 0.000 1.156 225 A CA 0.650 52.666 52.037 -0.036 0.000 0.701 225 A CB -0.257 18.730 19.000 -0.021 0.000 0.816 225 A HN 0.439 nan 8.150 nan 0.000 0.458 226 S N -0.461 115.257 115.700 0.030 0.000 2.608 226 S HA 0.159 4.631 4.470 0.003 0.000 0.261 226 S C 0.633 175.252 174.600 0.031 0.000 1.314 226 S CA -0.163 58.094 58.200 0.095 0.000 0.992 226 S CB 0.543 63.824 63.200 0.134 0.000 0.935 226 S HN 0.322 nan 8.310 nan 0.000 0.564 227 E N 0.480 120.722 120.200 0.071 0.000 2.338 227 E HA -0.094 4.257 4.350 0.003 0.000 0.197 227 E C 0.680 177.311 176.600 0.051 0.000 1.007 227 E CA 0.687 57.124 56.400 0.061 0.000 0.849 227 E CB -0.330 29.401 29.700 0.052 0.000 0.774 227 E HN 0.647 nan 8.360 nan 0.000 0.506 228 D N 0.100 120.530 120.400 0.050 0.000 2.363 228 D HA -0.006 4.636 4.640 0.003 0.000 0.226 228 D C 0.988 177.279 176.300 -0.014 0.000 1.020 228 D CA 0.343 54.397 54.000 0.091 0.000 0.892 228 D CB 0.297 41.254 40.800 0.261 0.000 0.900 228 D HN 0.081 nan 8.370 nan 0.000 0.531 229 A N 0.236 122.923 122.820 -0.221 0.000 2.500 229 A HA 0.112 4.434 4.320 0.003 0.000 0.267 229 A C 1.980 179.505 177.584 -0.098 0.000 1.290 229 A CA 0.080 51.924 52.037 -0.323 0.000 0.928 229 A CB -0.045 18.538 19.000 -0.696 0.000 1.066 229 A HN 0.102 nan 8.150 nan 0.000 0.516 230 S N -1.021 114.678 115.700 -0.002 0.000 2.383 230 S HA -0.199 4.273 4.470 0.003 0.000 0.229 230 S C 1.402 176.075 174.600 0.120 0.000 1.030 230 S CA 1.346 59.573 58.200 0.046 0.000 1.002 230 S CB -0.573 62.675 63.200 0.081 0.000 0.829 230 S HN 0.548 nan 8.310 nan 0.000 0.467 231 Y N 1.780 122.074 120.300 -0.010 0.000 2.493 231 Y HA 0.517 5.071 4.550 0.008 0.000 0.275 231 Y C 0.053 175.959 175.900 0.009 0.000 1.183 231 Y CA -1.846 56.256 58.100 0.003 0.000 1.258 231 Y CB -0.148 38.325 38.460 0.021 0.000 1.108 231 Y HN 0.211 nan 8.280 nan 0.000 0.521 232 I N 0.423 121.000 120.570 0.013 0.000 2.315 232 I HA 0.291 4.462 4.170 0.003 0.000 0.291 232 I C 0.007 176.080 176.117 -0.073 0.000 1.006 232 I CA -0.358 60.924 61.300 -0.031 0.000 1.265 232 I CB 1.180 39.198 38.000 0.031 0.000 1.387 232 I HN -0.134 nan 8.210 nan 0.000 0.475 233 S N 3.586 119.229 115.700 -0.095 0.000 2.543 233 S HA 0.603 5.075 4.470 0.003 0.000 0.271 233 S C 0.263 174.829 174.600 -0.056 0.000 1.148 233 S CA 0.228 58.382 58.200 -0.077 0.000 0.914 233 S CB 1.580 64.718 63.200 -0.103 0.000 1.096 233 S HN 1.058 nan 8.310 nan 0.000 0.471 234 G N 1.873 110.660 108.800 -0.022 0.000 2.143 234 G HA2 -0.063 3.899 3.960 0.003 0.000 0.248 234 G HA3 -0.063 3.899 3.960 0.003 0.000 0.248 234 G C 0.295 175.195 174.900 -0.002 0.000 0.991 234 G CA 0.295 45.388 45.100 -0.011 0.000 0.689 234 G HN 1.353 nan 8.290 nan 0.000 0.522 235 A N -0.809 122.018 122.820 0.012 0.000 2.293 235 A HA 0.814 5.136 4.320 0.003 0.000 0.302 235 A C 0.126 177.734 177.584 0.040 0.000 1.119 235 A CA -0.079 51.972 52.037 0.024 0.000 0.823 235 A CB 1.655 20.678 19.000 0.038 0.000 1.097 235 A HN 1.152 nan 8.150 nan 0.000 0.491 236 V N 3.071 123.007 119.914 0.036 0.000 2.378 236 V HA 0.316 4.438 4.120 0.003 0.000 0.288 236 V C -0.438 175.682 176.094 0.044 0.000 1.016 236 V CA -0.056 62.268 62.300 0.040 0.000 0.840 236 V CB 1.029 32.866 31.823 0.023 0.000 0.994 236 V HN 0.687 nan 8.190 nan 0.000 0.431 237 I N 8.007 128.612 120.570 0.058 0.000 2.328 237 I HA 0.368 4.539 4.170 0.003 0.000 0.287 237 I C -2.233 173.911 176.117 0.045 0.000 1.012 237 I CA -1.858 59.478 61.300 0.060 0.000 1.195 237 I CB 2.209 40.263 38.000 0.091 0.000 1.350 237 I HN 0.399 nan 8.210 nan 0.000 0.464 238 P HA 0.164 nan 4.420 nan 0.000 0.285 238 P C -0.564 176.749 177.300 0.021 0.000 1.259 238 P CA -0.265 62.846 63.100 0.019 0.000 0.794 238 P CB 1.899 33.606 31.700 0.010 0.000 0.940 239 V N 3.707 123.632 119.914 0.019 0.000 2.313 239 V HA 0.189 4.311 4.120 0.003 0.000 0.262 239 V C 0.116 176.221 176.094 0.017 0.000 1.011 239 V CA -0.111 62.202 62.300 0.022 0.000 0.858 239 V CB 0.427 32.269 31.823 0.032 0.000 1.104 239 V HN 0.686 nan 8.190 nan 0.000 0.456 240 D N 1.064 121.474 120.400 0.018 0.000 2.615 240 D HA 0.174 4.816 4.640 0.003 0.000 0.274 240 D C 1.254 177.578 176.300 0.039 0.000 1.512 240 D CA 0.322 54.333 54.000 0.018 0.000 0.803 240 D CB 0.274 41.068 40.800 -0.009 0.000 1.182 240 D HN 0.596 nan 8.370 nan 0.000 0.473 241 G N 0.358 109.181 108.800 0.039 0.000 2.258 241 G HA2 -0.012 3.950 3.960 0.003 0.000 0.274 241 G HA3 -0.012 3.950 3.960 0.003 0.000 0.274 241 G C 1.279 176.207 174.900 0.047 0.000 1.021 241 G CA 0.830 45.956 45.100 0.044 0.000 0.798 241 G HN 1.504 nan 8.290 nan 0.000 0.507 242 G N -1.427 107.397 108.800 0.040 0.000 2.175 242 G HA2 -0.306 3.656 3.960 0.003 0.000 0.244 242 G HA3 -0.306 3.656 3.960 0.003 0.000 0.244 242 G C 1.152 176.084 174.900 0.055 0.000 0.982 242 G CA 1.284 46.410 45.100 0.043 0.000 0.641 242 G HN 1.116 nan 8.290 nan 0.000 0.527 243 M N 0.684 120.317 119.600 0.056 0.000 2.065 243 M HA 0.013 4.494 4.480 0.003 0.000 0.259 243 M C 2.148 178.469 176.300 0.035 0.000 1.069 243 M CA 2.636 57.977 55.300 0.068 0.000 1.110 243 M CB -0.303 32.321 32.600 0.040 0.000 1.328 243 M HN 0.406 nan 8.290 nan 0.000 0.405 244 G N 0.125 108.923 108.800 -0.003 0.000 3.383 244 G HA2 0.190 4.152 3.960 0.003 0.000 0.251 244 G HA3 0.190 4.152 3.960 0.003 0.000 0.251 244 G C 0.554 175.455 174.900 0.002 0.000 1.203 244 G CA -0.439 44.649 45.100 -0.020 0.000 0.852 244 G HN 0.342 nan 8.290 nan 0.000 0.531 245 M N 0.000 119.614 119.600 0.023 0.000 2.572 245 M HA 0.000 4.482 4.480 0.003 0.000 0.227 245 M CA 0.000 55.314 55.300 0.023 0.000 0.988 245 M CB 0.000 32.620 32.600 0.034 0.000 1.302 245 M HN 0.000 nan 8.290 nan 0.000 0.411