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 1i0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVEAFYKIS YGLYIVTSES NGRKCGQIAN TVFQLTSKPV QIAVCLNKEN DATA SEQUENCE DTHNAVKESG AFGVSVLELE TPMEFIGRFG FRKSSEFEKF DGVEYKTGKT DATA SEQUENCE GVPLVTQHAV AVIEAKVVKE CDVGTHTLFV GEAVDAEVLK DAEVLTYADY DATA SEQUENCE HLMKKGKTPR T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 D N 4.157 124.500 120.400 -0.096 0.000 2.411 2 D HA 0.303 4.943 4.640 -0.000 0.000 0.225 2 D C 1.240 177.402 176.300 -0.230 0.000 1.156 2 D CA -0.207 53.707 54.000 -0.143 0.000 0.874 2 D CB 1.375 42.070 40.800 -0.174 0.000 1.034 2 D HN 0.512 nan 8.370 nan 0.000 0.502 3 V N 1.752 121.612 119.914 -0.089 0.000 2.828 3 V HA -0.162 3.958 4.120 -0.000 0.000 0.260 3 V C 1.485 177.370 176.094 -0.348 0.000 1.101 3 V CA 1.294 63.613 62.300 0.032 0.000 1.123 3 V CB -0.666 31.252 31.823 0.158 0.000 0.704 3 V HN 0.445 nan 8.190 nan 0.000 0.493 4 E N 1.067 120.907 120.200 -0.601 0.000 2.409 4 E HA 0.014 4.364 4.350 -0.000 0.000 0.198 4 E C 2.304 178.473 176.600 -0.718 0.000 1.024 4 E CA 0.942 56.678 56.400 -1.107 0.000 0.861 4 E CB -0.212 29.109 29.700 -0.632 0.000 0.788 4 E HN 0.774 nan 8.360 nan 0.000 0.521 5 A N 0.595 123.055 122.820 -0.600 0.000 2.015 5 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 5 A C 1.669 178.999 177.584 -0.423 0.000 1.163 5 A CA 0.812 52.540 52.037 -0.514 0.000 0.646 5 A CB -0.626 17.989 19.000 -0.641 0.000 0.806 5 A HN 0.208 nan 8.150 nan 0.000 0.448 6 F N -1.672 118.238 119.950 -0.066 0.000 2.502 6 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 6 F C 1.865 177.832 175.800 0.277 0.000 1.111 6 F CA 0.568 58.623 58.000 0.092 0.000 1.445 6 F CB -0.493 38.570 39.000 0.105 0.000 1.081 6 F HN 0.333 nan 8.300 nan 0.000 0.558 7 Y N 0.084 120.493 120.300 0.182 0.000 2.497 7 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 7 Y C 1.851 177.836 175.900 0.143 0.000 1.137 7 Y CA -0.172 58.019 58.100 0.151 0.000 1.285 7 Y CB -0.172 38.302 38.460 0.023 0.000 0.991 7 Y HN -0.088 nan 8.280 nan 0.000 0.556 8 K N 0.828 121.368 120.400 0.233 0.000 2.432 8 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 8 K C 0.373 177.055 176.600 0.136 0.000 1.038 8 K CA 0.379 56.750 56.287 0.139 0.000 0.986 8 K CB -0.185 32.342 32.500 0.044 0.000 0.782 8 K HN 0.338 nan 8.250 nan 0.000 0.485 9 I N 1.960 122.645 120.570 0.192 0.000 2.556 9 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 9 I C 0.338 176.496 176.117 0.069 0.000 1.114 9 I CA 0.093 61.440 61.300 0.077 0.000 1.418 9 I CB 0.727 38.779 38.000 0.086 0.000 1.394 9 I HN -0.137 nan 8.210 nan 0.000 0.552 10 S N 5.207 120.845 115.700 -0.103 0.000 2.562 10 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 10 S C -0.909 173.549 174.600 -0.235 0.000 1.281 10 S CA -0.292 57.899 58.200 -0.015 0.000 1.045 10 S CB 0.695 63.898 63.200 0.005 0.000 0.962 10 S HN 0.307 nan 8.310 nan 0.000 0.503 11 Y N -0.556 119.858 120.300 0.189 0.000 2.625 11 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 11 Y C 0.662 176.672 175.900 0.184 0.000 1.123 11 Y CA -1.069 57.144 58.100 0.188 0.000 1.046 11 Y CB 0.976 39.515 38.460 0.132 0.000 1.299 11 Y HN 0.746 nan 8.280 nan 0.000 0.464 12 G N 0.188 109.212 108.800 0.372 0.000 2.583 12 G HA2 0.586 4.546 3.960 -0.000 0.000 0.280 12 G HA3 0.586 4.546 3.960 -0.000 0.000 0.280 12 G C -1.914 172.840 174.900 -0.243 0.000 1.376 12 G CA -0.567 44.524 45.100 -0.016 0.000 1.043 12 G HN 0.460 nan 8.290 nan 0.000 0.538 13 L N -0.727 120.073 121.223 -0.706 0.000 2.436 13 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 13 L C -1.643 174.795 176.870 -0.720 0.000 0.974 13 L CA -0.813 53.750 54.840 -0.461 0.000 0.826 13 L CB 1.647 43.600 42.059 -0.177 0.000 1.291 13 L HN 0.551 nan 8.230 nan 0.000 0.406 14 Y N 3.661 123.944 120.300 -0.028 0.000 2.638 14 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 14 Y C -0.575 175.261 175.900 -0.108 0.000 1.084 14 Y CA -0.994 57.084 58.100 -0.037 0.000 1.068 14 Y CB 1.597 40.048 38.460 -0.016 0.000 1.294 14 Y HN 0.282 nan 8.280 nan 0.000 0.480 15 I N 1.944 122.534 120.570 0.034 0.000 2.378 15 I HA 0.465 4.634 4.170 -0.000 0.000 0.291 15 I C -1.102 174.980 176.117 -0.058 0.000 0.992 15 I CA -0.955 60.246 61.300 -0.165 0.000 1.154 15 I CB 1.546 39.263 38.000 -0.472 0.000 1.315 15 I HN 0.198 nan 8.210 nan 0.000 0.448 16 V N 5.131 125.008 119.914 -0.061 0.000 2.398 16 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 16 V C 0.255 176.349 176.094 0.001 0.000 1.026 16 V CA -0.319 61.962 62.300 -0.033 0.000 0.868 16 V CB 1.734 33.493 31.823 -0.108 0.000 0.982 16 V HN 0.894 nan 8.190 nan 0.000 0.443 17 T N 1.320 115.912 114.554 0.063 0.000 2.916 17 T HA 0.864 5.214 4.350 -0.000 0.000 0.292 17 T C -0.462 174.286 174.700 0.079 0.000 1.064 17 T CA -0.779 61.391 62.100 0.117 0.000 1.011 17 T CB 2.088 71.064 68.868 0.181 0.000 1.152 17 T HN 0.714 nan 8.240 nan 0.000 0.510 18 S N -0.507 115.220 115.700 0.044 0.000 2.615 18 S HA 0.528 4.998 4.470 -0.000 0.000 0.268 18 S C -2.277 172.287 174.600 -0.061 0.000 1.146 18 S CA -0.772 57.419 58.200 -0.015 0.000 0.818 18 S CB 1.738 64.912 63.200 -0.043 0.000 1.111 18 S HN 1.047 nan 8.310 nan 0.000 0.465 19 E N 0.715 120.870 120.200 -0.076 0.000 2.290 19 E HA 0.606 4.956 4.350 -0.000 0.000 0.274 19 E C -1.843 174.718 176.600 -0.066 0.000 0.889 19 E CA -0.420 55.925 56.400 -0.093 0.000 0.760 19 E CB 1.934 31.563 29.700 -0.119 0.000 1.206 19 E HN 0.444 nan 8.360 nan 0.000 0.419 20 S N 3.708 119.375 115.700 -0.055 0.000 2.619 20 S HA 0.326 4.796 4.470 -0.000 0.000 0.280 20 S C -0.852 173.729 174.600 -0.032 0.000 1.150 20 S CA -0.387 57.789 58.200 -0.040 0.000 0.978 20 S CB 0.405 63.585 63.200 -0.033 0.000 1.041 20 S HN 0.822 nan 8.310 nan 0.000 0.485 21 N N 3.127 121.810 118.700 -0.028 0.000 2.727 21 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 21 N C 0.727 176.222 175.510 -0.025 0.000 1.040 21 N CA 0.470 53.507 53.050 -0.021 0.000 0.712 21 N CB -1.239 37.239 38.487 -0.014 0.000 0.912 21 N HN 1.349 nan 8.380 nan 0.000 0.545 22 G N -0.032 108.748 108.800 -0.034 0.000 2.186 22 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.266 22 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.266 22 G C 0.185 175.056 174.900 -0.049 0.000 0.982 22 G CA 1.021 46.099 45.100 -0.038 0.000 0.670 22 G HN 0.643 nan 8.290 nan 0.000 0.533 23 R N 0.708 121.177 120.500 -0.050 0.000 2.246 23 R HA 0.566 4.906 4.340 -0.000 0.000 0.332 23 R C 0.201 176.448 176.300 -0.088 0.000 0.974 23 R CA -0.843 55.227 56.100 -0.050 0.000 0.837 23 R CB 0.398 30.687 30.300 -0.019 0.000 1.145 23 R HN 0.217 nan 8.270 nan 0.000 0.467 24 K N 3.730 124.031 120.400 -0.165 0.000 2.322 24 K HA 0.300 4.620 4.320 -0.000 0.000 0.283 24 K C -0.727 175.837 176.600 -0.060 0.000 1.042 24 K CA -0.296 55.782 56.287 -0.349 0.000 0.958 24 K CB 0.817 32.758 32.500 -0.931 0.000 0.984 24 K HN 0.575 nan 8.250 nan 0.000 0.473 25 C N 1.600 120.934 119.300 0.057 0.000 2.634 25 C HA 0.795 5.255 4.460 -0.000 0.000 0.313 25 C C 0.253 175.495 174.990 0.419 0.000 1.198 25 C CA -0.684 58.488 59.018 0.257 0.000 1.605 25 C CB 1.454 29.257 27.740 0.105 0.000 2.196 25 C HN 0.970 nan 8.230 nan 0.000 0.486 26 G N 1.865 110.906 108.800 0.401 0.000 2.733 26 G HA2 0.725 4.685 3.960 -0.000 0.000 0.297 26 G HA3 0.725 4.685 3.960 -0.000 0.000 0.297 26 G C -1.848 173.187 174.900 0.225 0.000 1.422 26 G CA -0.414 44.871 45.100 0.308 0.000 0.942 26 G HN 0.842 nan 8.290 nan 0.000 0.510 27 Q N 0.585 120.432 119.800 0.078 0.000 2.462 27 Q HA 0.664 5.004 4.340 -0.000 0.000 0.285 27 Q C -1.115 174.846 176.000 -0.066 0.000 1.035 27 Q CA -1.118 54.699 55.803 0.023 0.000 0.799 27 Q CB 1.972 30.700 28.738 -0.017 0.000 1.452 27 Q HN 0.369 nan 8.270 nan 0.000 0.404 28 I N 1.222 121.731 120.570 -0.101 0.000 2.519 28 I HA 0.638 4.808 4.170 -0.000 0.000 0.287 28 I C -0.214 175.830 176.117 -0.122 0.000 1.047 28 I CA 0.011 61.225 61.300 -0.143 0.000 1.381 28 I CB 0.958 38.827 38.000 -0.218 0.000 1.417 28 I HN 0.888 nan 8.210 nan 0.000 0.540 29 A N 5.024 127.807 122.820 -0.063 0.000 2.520 29 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 29 A C 0.179 177.791 177.584 0.047 0.000 1.051 29 A CA -0.684 51.328 52.037 -0.040 0.000 0.690 29 A CB 1.252 20.240 19.000 -0.019 0.000 1.281 29 A HN 0.708 nan 8.150 nan 0.000 0.402 30 N N 0.088 118.733 118.700 -0.091 0.000 2.322 30 N HA 0.018 4.758 4.740 -0.000 0.000 0.181 30 N C -0.023 175.608 175.510 0.202 0.000 1.088 30 N CA 0.793 53.817 53.050 -0.044 0.000 0.885 30 N CB 0.133 38.204 38.487 -0.694 0.000 1.013 30 N HN 0.324 nan 8.380 nan 0.000 0.472 31 T N 1.446 116.057 114.554 0.096 0.000 3.688 31 T HA 0.402 4.752 4.350 -0.000 0.000 0.307 31 T C -0.608 174.181 174.700 0.149 0.000 1.382 31 T CA -0.332 61.917 62.100 0.250 0.000 1.136 31 T CB -0.076 68.890 68.868 0.164 0.000 1.207 31 T HN -0.075 nan 8.240 nan 0.000 0.854 32 V N 4.691 124.681 119.914 0.127 0.000 2.569 32 V HA 0.737 4.857 4.120 -0.000 0.000 0.301 32 V C -0.732 175.366 176.094 0.007 0.000 1.044 32 V CA -1.174 60.978 62.300 -0.247 0.000 0.874 32 V CB 1.200 32.480 31.823 -0.905 0.000 1.002 32 V HN 0.765 nan 8.190 nan 0.000 0.424 33 F N 1.139 121.016 119.950 -0.122 0.000 2.641 33 F HA 0.641 5.168 4.527 -0.000 0.000 0.308 33 F C -0.618 175.169 175.800 -0.021 0.000 1.105 33 F CA -1.049 56.920 58.000 -0.051 0.000 0.964 33 F CB 1.856 40.844 39.000 -0.021 0.000 1.294 33 F HN 0.463 nan 8.300 nan 0.000 0.442 34 Q N 2.403 122.308 119.800 0.175 0.000 2.304 34 Q HA 0.394 4.734 4.340 -0.000 0.000 0.260 34 Q C -0.423 175.680 176.000 0.171 0.000 0.965 34 Q CA -0.393 55.471 55.803 0.101 0.000 0.898 34 Q CB 1.364 30.153 28.738 0.085 0.000 1.196 34 Q HN 1.031 nan 8.270 nan 0.000 0.402 35 L N 2.153 123.441 121.223 0.109 0.000 2.388 35 L HA 0.182 4.522 4.340 -0.000 0.000 0.209 35 L C 0.879 177.800 176.870 0.085 0.000 1.061 35 L CA 0.639 55.560 54.840 0.134 0.000 0.834 35 L CB 0.394 42.510 42.059 0.096 0.000 1.029 35 L HN 0.753 nan 8.230 nan 0.000 0.473 36 T N -4.855 109.733 114.554 0.056 0.000 2.865 36 T HA 0.342 4.692 4.350 -0.000 0.000 0.294 36 T C 0.402 175.121 174.700 0.032 0.000 1.119 36 T CA 0.021 62.145 62.100 0.040 0.000 1.007 36 T CB 1.959 70.846 68.868 0.031 0.000 1.225 36 T HN 0.028 nan 8.240 nan 0.000 0.515 37 S N -0.873 114.842 115.700 0.025 0.000 2.524 37 S HA 0.280 4.750 4.470 -0.000 0.000 0.222 37 S C 0.242 174.850 174.600 0.013 0.000 1.040 37 S CA -0.496 57.716 58.200 0.020 0.000 0.915 37 S CB -0.037 63.175 63.200 0.021 0.000 0.831 37 S HN 0.605 nan 8.310 nan 0.000 0.492 38 K N 3.564 123.972 120.400 0.013 0.000 2.540 38 K HA 0.486 4.806 4.320 -0.000 0.000 0.218 38 K C -2.701 173.903 176.600 0.008 0.000 1.017 38 K CA -1.346 54.947 56.287 0.009 0.000 1.029 38 K CB 1.311 33.816 32.500 0.009 0.000 1.348 38 K HN 0.382 nan 8.250 nan 0.000 0.508 39 P HA 0.285 nan 4.420 nan 0.000 0.282 39 P C -0.156 177.146 177.300 0.003 0.000 1.287 39 P CA -0.656 62.444 63.100 0.001 0.000 0.792 39 P CB 0.840 32.537 31.700 -0.005 0.000 1.163 40 V N 1.206 121.119 119.914 -0.001 0.000 2.479 40 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 40 V C 0.570 176.662 176.094 -0.003 0.000 1.031 40 V CA 0.420 62.721 62.300 0.002 0.000 1.038 40 V CB -0.535 31.288 31.823 -0.000 0.000 0.981 40 V HN 0.451 nan 8.190 nan 0.000 0.478 41 Q N 4.837 124.641 119.800 0.007 0.000 2.356 41 Q HA 0.618 4.958 4.340 -0.000 0.000 0.270 41 Q C -1.303 174.704 176.000 0.011 0.000 1.058 41 Q CA -0.766 55.041 55.803 0.007 0.000 0.802 41 Q CB 2.900 31.647 28.738 0.014 0.000 1.303 41 Q HN 0.506 nan 8.270 nan 0.000 0.444 42 I N 1.429 122.014 120.570 0.026 0.000 2.509 42 I HA 0.630 4.800 4.170 -0.000 0.000 0.293 42 I C -0.405 175.706 176.117 -0.009 0.000 1.020 42 I CA -0.684 60.621 61.300 0.008 0.000 1.088 42 I CB 1.554 39.598 38.000 0.072 0.000 1.267 42 I HN 0.650 nan 8.210 nan 0.000 0.430 43 A N 6.093 128.722 122.820 -0.319 0.000 2.324 43 A HA 0.838 5.158 4.320 -0.000 0.000 0.330 43 A C -0.526 176.709 177.584 -0.583 0.000 1.165 43 A CA -0.515 51.234 52.037 -0.480 0.000 0.813 43 A CB 1.549 20.038 19.000 -0.853 0.000 1.197 43 A HN 0.636 nan 8.150 nan 0.000 0.484 44 V N -0.932 118.708 119.914 -0.457 0.000 2.638 44 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 44 V C -0.504 175.491 176.094 -0.165 0.000 1.052 44 V CA -0.834 61.224 62.300 -0.403 0.000 0.885 44 V CB 0.721 32.150 31.823 -0.656 0.000 0.999 44 V HN 1.087 nan 8.190 nan 0.000 0.424 45 C N 6.834 126.102 119.300 -0.054 0.000 2.271 45 C HA 0.784 5.244 4.460 -0.000 0.000 0.323 45 C C -0.313 174.793 174.990 0.193 0.000 1.245 45 C CA -0.380 58.680 59.018 0.069 0.000 1.548 45 C CB -0.911 26.868 27.740 0.065 0.000 2.214 45 C HN 0.926 nan 8.230 nan 0.000 0.477 46 L N 6.068 127.458 121.223 0.277 0.000 2.346 46 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 46 L C 0.195 177.118 176.870 0.088 0.000 1.006 46 L CA -0.523 54.468 54.840 0.251 0.000 0.817 46 L CB 1.072 43.315 42.059 0.306 0.000 1.272 46 L HN 0.640 nan 8.230 nan 0.000 0.421 47 N N 2.172 120.684 118.700 -0.312 0.000 2.492 47 N HA -0.007 4.733 4.740 -0.000 0.000 0.262 47 N C 0.649 175.845 175.510 -0.523 0.000 1.202 47 N CA 0.266 52.845 53.050 -0.786 0.000 0.926 47 N CB 1.172 39.263 38.487 -0.660 0.000 1.078 47 N HN 0.603 nan 8.380 nan 0.000 0.454 48 K N 2.339 122.337 120.400 -0.670 0.000 2.360 48 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 48 K C 0.916 177.218 176.600 -0.497 0.000 1.046 48 K CA 1.074 56.783 56.287 -0.964 0.000 0.940 48 K CB 0.218 32.386 32.500 -0.554 0.000 0.748 48 K HN 0.646 nan 8.250 nan 0.000 0.465 49 E N 0.525 120.540 120.200 -0.309 0.000 2.427 49 E HA -0.019 4.330 4.350 -0.000 0.000 0.196 49 E C -0.173 176.367 176.600 -0.099 0.000 1.028 49 E CA 0.047 56.350 56.400 -0.162 0.000 0.864 49 E CB 0.035 29.657 29.700 -0.129 0.000 0.813 49 E HN 0.381 nan 8.360 nan 0.000 0.514 50 N N 1.297 119.938 118.700 -0.097 0.000 2.529 50 N HA -0.007 4.733 4.740 -0.000 0.000 0.278 50 N C 0.093 175.633 175.510 0.050 0.000 1.146 50 N CA -0.541 52.499 53.050 -0.016 0.000 0.980 50 N CB 0.931 39.415 38.487 -0.005 0.000 1.124 50 N HN -0.067 nan 8.380 nan 0.000 0.458 51 D N 0.927 121.352 120.400 0.040 0.000 2.144 51 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 51 D C 1.483 177.819 176.300 0.061 0.000 0.984 51 D CA 1.498 55.530 54.000 0.054 0.000 0.834 51 D CB -0.128 40.701 40.800 0.048 0.000 0.955 51 D HN 0.521 nan 8.370 nan 0.000 0.465 52 T N -0.570 114.017 114.554 0.056 0.000 2.821 52 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 52 T C 1.710 176.409 174.700 -0.002 0.000 1.046 52 T CA 1.373 63.489 62.100 0.027 0.000 1.139 52 T CB -0.340 68.542 68.868 0.023 0.000 0.871 52 T HN 0.383 nan 8.240 nan 0.000 0.454 53 H N 2.071 121.123 119.070 -0.029 0.000 2.319 53 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 53 H C 2.156 177.501 175.328 0.028 0.000 1.092 53 H CA 1.896 57.963 56.048 0.032 0.000 1.302 53 H CB -0.120 29.698 29.762 0.093 0.000 1.373 53 H HN 0.147 nan 8.280 nan 0.000 0.497 54 N N 0.383 119.189 118.700 0.177 0.000 2.244 54 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 54 N C 1.969 177.466 175.510 -0.022 0.000 1.016 54 N CA 1.123 54.233 53.050 0.101 0.000 0.866 54 N CB -0.520 38.045 38.487 0.132 0.000 0.980 54 N HN 0.563 nan 8.380 nan 0.000 0.430 55 A N 0.683 123.478 122.820 -0.042 0.000 1.930 55 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 55 A C 2.472 179.974 177.584 -0.137 0.000 1.175 55 A CA 1.051 53.048 52.037 -0.066 0.000 0.627 55 A CB -0.602 18.370 19.000 -0.046 0.000 0.815 55 A HN 0.097 nan 8.150 nan 0.000 0.443 56 V N 0.038 119.794 119.914 -0.264 0.000 2.358 56 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 56 V C 2.520 178.395 176.094 -0.365 0.000 1.047 56 V CA 2.329 64.366 62.300 -0.438 0.000 1.035 56 V CB -0.595 30.656 31.823 -0.953 0.000 0.658 56 V HN 0.595 nan 8.190 nan 0.000 0.452 57 K N 0.658 120.888 120.400 -0.284 0.000 2.032 57 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 57 K C 2.024 178.614 176.600 -0.017 0.000 1.048 57 K CA 1.962 58.230 56.287 -0.032 0.000 0.927 57 K CB -0.237 32.251 32.500 -0.020 0.000 0.712 57 K HN 0.608 nan 8.250 nan 0.000 0.441 58 E N -0.733 119.444 120.200 -0.039 0.000 2.028 58 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 58 E C 1.941 178.523 176.600 -0.029 0.000 0.984 58 E CA 1.467 57.855 56.400 -0.021 0.000 0.800 58 E CB -0.084 29.605 29.700 -0.017 0.000 0.758 58 E HN 0.457 nan 8.360 nan 0.000 0.448 59 S N -0.471 115.198 115.700 -0.052 0.000 2.470 59 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 59 S C 1.708 176.279 174.600 -0.048 0.000 1.006 59 S CA 0.473 58.643 58.200 -0.049 0.000 0.934 59 S CB 0.197 63.361 63.200 -0.059 0.000 0.778 59 S HN 0.393 nan 8.310 nan 0.000 0.517 60 G N 0.742 109.511 108.800 -0.052 0.000 2.198 60 G HA2 0.077 4.037 3.960 -0.000 0.000 0.260 60 G HA3 0.077 4.037 3.960 -0.000 0.000 0.260 60 G C 0.089 174.956 174.900 -0.054 0.000 1.025 60 G CA 0.178 45.260 45.100 -0.030 0.000 0.769 60 G HN 1.527 nan 8.290 nan 0.000 0.507 61 A N -0.967 121.810 122.820 -0.072 0.000 2.594 61 A HA 1.050 5.370 4.320 -0.000 0.000 0.295 61 A C -0.690 176.872 177.584 -0.036 0.000 1.071 61 A CA -0.204 51.762 52.037 -0.119 0.000 0.685 61 A CB 1.507 20.436 19.000 -0.119 0.000 1.285 61 A HN 1.782 nan 8.150 nan 0.000 0.405 62 F N -0.785 119.083 119.950 -0.137 0.000 2.654 62 F HA 0.849 5.376 4.527 -0.000 0.000 0.308 62 F C 0.017 175.765 175.800 -0.086 0.000 1.108 62 F CA -0.570 57.348 58.000 -0.137 0.000 0.957 62 F CB 1.114 39.997 39.000 -0.195 0.000 1.309 62 F HN 0.927 nan 8.300 nan 0.000 0.446 63 G N 0.602 109.521 108.800 0.199 0.000 2.454 63 G HA2 0.662 4.622 3.960 -0.000 0.000 0.329 63 G HA3 0.662 4.622 3.960 -0.000 0.000 0.329 63 G C -2.103 172.916 174.900 0.199 0.000 1.177 63 G CA -1.287 43.890 45.100 0.129 0.000 0.951 63 G HN 0.756 nan 8.290 nan 0.000 0.485 64 V N 0.513 120.515 119.914 0.145 0.000 2.569 64 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 64 V C -0.292 175.877 176.094 0.126 0.000 1.044 64 V CA -0.772 61.605 62.300 0.128 0.000 0.874 64 V CB 1.856 33.743 31.823 0.107 0.000 1.002 64 V HN 0.724 nan 8.190 nan 0.000 0.424 65 S N 3.542 119.320 115.700 0.129 0.000 2.433 65 S HA 0.518 4.988 4.470 -0.000 0.000 0.310 65 S C -0.227 174.493 174.600 0.199 0.000 1.097 65 S CA -0.506 57.772 58.200 0.130 0.000 1.103 65 S CB 1.653 64.897 63.200 0.073 0.000 0.992 65 S HN 0.466 nan 8.310 nan 0.000 0.469 66 V N 5.480 125.516 119.914 0.204 0.000 2.389 66 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 66 V C 0.240 176.362 176.094 0.046 0.000 1.049 66 V CA -0.416 61.990 62.300 0.177 0.000 0.932 66 V CB 0.049 31.989 31.823 0.195 0.000 1.011 66 V HN 0.729 nan 8.190 nan 0.000 0.475 67 L N 5.343 126.540 121.223 -0.043 0.000 2.426 67 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 67 L C 0.982 177.848 176.870 -0.006 0.000 1.169 67 L CA -0.073 54.767 54.840 -0.000 0.000 0.836 67 L CB 0.470 42.522 42.059 -0.011 0.000 1.112 67 L HN 0.773 nan 8.230 nan 0.000 0.465 68 E N 2.296 122.514 120.200 0.029 0.000 2.349 68 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 68 E C 0.817 177.422 176.600 0.007 0.000 1.088 68 E CA -0.762 55.653 56.400 0.023 0.000 0.899 68 E CB 1.021 30.748 29.700 0.045 0.000 1.044 68 E HN 0.463 nan 8.360 nan 0.000 0.420 69 L N 1.802 123.031 121.223 0.009 0.000 2.043 69 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 69 L C 1.434 178.302 176.870 -0.003 0.000 1.075 69 L CA 1.989 56.833 54.840 0.007 0.000 0.752 69 L CB -0.508 41.558 42.059 0.012 0.000 0.891 69 L HN 0.707 nan 8.230 nan 0.000 0.432 70 E N -0.617 119.579 120.200 -0.006 0.000 2.359 70 E HA 0.044 4.394 4.350 -0.000 0.000 0.187 70 E C -0.015 176.527 176.600 -0.097 0.000 1.081 70 E CA -0.077 56.308 56.400 -0.025 0.000 0.929 70 E CB -0.372 29.327 29.700 -0.001 0.000 1.086 70 E HN 0.411 nan 8.360 nan 0.000 0.462 71 T N 3.438 117.913 114.554 -0.132 0.000 2.888 71 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 71 T C -2.194 172.367 174.700 -0.233 0.000 1.001 71 T CA -1.120 60.778 62.100 -0.337 0.000 1.147 71 T CB 0.526 69.308 68.868 -0.145 0.000 0.931 71 T HN 0.006 nan 8.240 nan 0.000 0.541 72 P HA 0.175 nan 4.420 nan 0.000 0.271 72 P C 0.794 178.112 177.300 0.031 0.000 1.218 72 P CA -0.531 62.508 63.100 -0.103 0.000 0.780 72 P CB 0.492 32.137 31.700 -0.090 0.000 0.901 73 M N 2.926 122.558 119.600 0.053 0.000 2.213 73 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 73 M C 1.590 177.968 176.300 0.130 0.000 1.062 73 M CA 1.750 57.113 55.300 0.106 0.000 1.105 73 M CB -0.931 31.708 32.600 0.065 0.000 1.385 73 M HN 0.470 nan 8.290 nan 0.000 0.417 74 E N -1.610 118.653 120.200 0.106 0.000 2.204 74 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 74 E C 1.878 178.575 176.600 0.162 0.000 0.989 74 E CA 1.250 57.714 56.400 0.106 0.000 0.824 74 E CB -0.993 28.759 29.700 0.086 0.000 0.756 74 E HN 0.567 nan 8.360 nan 0.000 0.477 75 F N 1.610 121.585 119.950 0.042 0.000 2.163 75 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 75 F C 1.993 177.883 175.800 0.151 0.000 1.094 75 F CA 0.970 59.031 58.000 0.102 0.000 1.290 75 F CB 0.052 39.092 39.000 0.067 0.000 1.017 75 F HN -0.087 nan 8.300 nan 0.000 0.483 76 I N -0.153 120.565 120.570 0.246 0.000 2.226 76 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 76 I C 2.671 178.843 176.117 0.092 0.000 1.100 76 I CA 1.487 62.868 61.300 0.136 0.000 1.374 76 I CB -1.193 36.901 38.000 0.156 0.000 1.057 76 I HN 0.265 nan 8.210 nan 0.000 0.413 77 G N 0.492 109.394 108.800 0.170 0.000 2.422 77 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 77 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 77 G C 1.749 176.641 174.900 -0.014 0.000 1.140 77 G CA 0.455 45.710 45.100 0.257 0.000 0.775 77 G HN 0.299 nan 8.290 nan 0.000 0.545 78 R N -0.560 119.840 120.500 -0.168 0.000 2.091 78 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 78 R C 1.885 177.821 176.300 -0.607 0.000 1.136 78 R CA 1.540 57.358 56.100 -0.469 0.000 0.959 78 R CB -0.366 29.623 30.300 -0.519 0.000 0.856 78 R HN 0.408 nan 8.270 nan 0.000 0.437 79 F N -1.449 118.287 119.950 -0.356 0.000 2.656 79 F HA 0.276 4.803 4.527 -0.000 0.000 0.291 79 F C 2.074 177.694 175.800 -0.301 0.000 1.122 79 F CA 0.673 58.469 58.000 -0.342 0.000 1.427 79 F CB 0.583 39.346 39.000 -0.393 0.000 1.125 79 F HN 0.178 nan 8.300 nan 0.000 0.583 80 G N -1.928 106.759 108.800 -0.187 0.000 3.159 80 G HA2 0.083 4.043 3.960 -0.000 0.000 0.232 80 G HA3 0.083 4.043 3.960 -0.000 0.000 0.232 80 G C 0.450 174.907 174.900 -0.738 0.000 1.116 80 G CA 0.098 44.926 45.100 -0.454 0.000 0.767 80 G HN 0.312 nan 8.290 nan 0.000 0.547 81 F N 0.881 120.765 119.950 -0.109 0.000 2.815 81 F HA 0.415 4.942 4.527 -0.000 0.000 0.335 81 F C 0.820 176.538 175.800 -0.136 0.000 1.179 81 F CA -0.768 57.170 58.000 -0.103 0.000 1.204 81 F CB 0.700 39.644 39.000 -0.093 0.000 1.050 81 F HN 0.012 nan 8.300 nan 0.000 0.510 82 R N -0.911 119.555 120.500 -0.057 0.000 2.728 82 R HA 0.501 4.841 4.340 -0.000 0.000 0.274 82 R C -1.567 174.700 176.300 -0.054 0.000 1.030 82 R CA -1.139 54.919 56.100 -0.071 0.000 0.876 82 R CB 1.496 31.681 30.300 -0.191 0.000 1.259 82 R HN -0.073 nan 8.270 nan 0.000 0.468 83 K N 0.479 120.877 120.400 -0.003 0.000 2.156 83 K HA 0.270 4.590 4.320 -0.000 0.000 0.271 83 K C 0.525 177.157 176.600 0.054 0.000 0.995 83 K CA -0.503 55.796 56.287 0.019 0.000 0.890 83 K CB 1.819 34.334 32.500 0.027 0.000 1.073 83 K HN 0.546 nan 8.250 nan 0.000 0.454 84 S N 0.697 116.433 115.700 0.060 0.000 2.400 84 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 84 S C 1.789 176.446 174.600 0.096 0.000 1.025 84 S CA 1.853 60.114 58.200 0.100 0.000 0.993 84 S CB -0.132 63.147 63.200 0.131 0.000 0.808 84 S HN 0.793 nan 8.310 nan 0.000 0.478 85 S N 0.854 116.595 115.700 0.068 0.000 2.527 85 S HA 0.116 4.585 4.470 -0.000 0.000 0.222 85 S C 1.195 175.825 174.600 0.050 0.000 0.985 85 S CA 0.258 58.488 58.200 0.050 0.000 0.921 85 S CB -0.133 63.089 63.200 0.037 0.000 0.772 85 S HN 0.567 nan 8.310 nan 0.000 0.529 86 E N -0.656 119.588 120.200 0.074 0.000 2.465 86 E HA 0.340 4.690 4.350 -0.000 0.000 0.209 86 E C -0.715 175.964 176.600 0.132 0.000 0.951 86 E CA -0.118 56.331 56.400 0.082 0.000 0.997 86 E CB 0.551 30.297 29.700 0.078 0.000 1.025 86 E HN 0.552 nan 8.360 nan 0.000 0.500 87 F N 1.536 121.470 119.950 -0.027 0.000 2.574 87 F HA 0.262 4.789 4.527 -0.000 0.000 0.313 87 F C -1.108 174.661 175.800 -0.052 0.000 1.130 87 F CA -0.939 57.034 58.000 -0.046 0.000 0.936 87 F CB 1.712 40.669 39.000 -0.072 0.000 1.219 87 F HN -0.300 nan 8.300 nan 0.000 0.445 88 E N 5.913 125.859 120.200 -0.424 0.000 1.775 88 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 88 E C 0.604 177.163 176.600 -0.069 0.000 1.191 88 E CA -0.001 56.289 56.400 -0.183 0.000 1.048 88 E CB 0.404 29.968 29.700 -0.226 0.000 1.081 88 E HN 0.606 nan 8.360 nan 0.000 0.434 89 K N 0.950 121.405 120.400 0.091 0.000 2.209 89 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 89 K C 0.783 177.118 176.600 -0.442 0.000 1.048 89 K CA 1.063 57.196 56.287 -0.257 0.000 0.940 89 K CB 0.055 32.134 32.500 -0.703 0.000 0.729 89 K HN 0.362 nan 8.250 nan 0.000 0.451 90 F N 0.930 120.824 119.950 -0.094 0.000 2.743 90 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 90 F C 0.702 176.567 175.800 0.107 0.000 1.131 90 F CA -0.262 57.720 58.000 -0.029 0.000 1.426 90 F CB -0.043 38.804 39.000 -0.255 0.000 1.116 90 F HN -0.103 nan 8.300 nan 0.000 0.583 91 D N 0.127 120.637 120.400 0.184 0.000 2.346 91 D HA 0.361 5.001 4.640 -0.000 0.000 0.260 91 D C 1.056 177.433 176.300 0.128 0.000 1.252 91 D CA 0.996 55.081 54.000 0.140 0.000 0.895 91 D CB 0.483 41.296 40.800 0.022 0.000 1.097 91 D HN 0.385 nan 8.370 nan 0.000 0.489 92 G N 2.148 111.052 108.800 0.172 0.000 2.179 92 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 92 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 92 G C -0.081 174.957 174.900 0.229 0.000 0.990 92 G CA 0.102 45.301 45.100 0.165 0.000 0.646 92 G HN 0.580 nan 8.290 nan 0.000 0.517 93 V N 0.434 120.531 119.914 0.305 0.000 2.864 93 V HA 0.590 4.710 4.120 -0.000 0.000 0.314 93 V C 0.020 176.371 176.094 0.429 0.000 1.073 93 V CA -1.030 61.511 62.300 0.401 0.000 0.956 93 V CB 1.977 34.078 31.823 0.464 0.000 1.023 93 V HN 0.334 nan 8.190 nan 0.000 0.435 94 E N 3.020 123.422 120.200 0.338 0.000 2.259 94 E HA 0.581 4.931 4.350 -0.000 0.000 0.281 94 E C -1.402 175.422 176.600 0.373 0.000 1.027 94 E CA -0.192 56.349 56.400 0.236 0.000 0.838 94 E CB 1.205 30.967 29.700 0.102 0.000 1.066 94 E HN 0.662 nan 8.360 nan 0.000 0.401 95 Y N 0.101 120.501 120.300 0.166 0.000 2.725 95 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 95 Y C -1.276 174.689 175.900 0.109 0.000 1.242 95 Y CA -1.459 56.744 58.100 0.172 0.000 1.059 95 Y CB 1.130 39.763 38.460 0.288 0.000 1.306 95 Y HN 0.403 nan 8.280 nan 0.000 0.454 96 K N -0.448 120.079 120.400 0.211 0.000 2.439 96 K HA 0.791 5.111 4.320 -0.000 0.000 0.260 96 K C -1.560 175.140 176.600 0.167 0.000 1.032 96 K CA -1.048 55.279 56.287 0.066 0.000 0.882 96 K CB 2.148 34.669 32.500 0.035 0.000 1.420 96 K HN 0.634 nan 8.250 nan 0.000 0.455 97 T N 0.922 115.526 114.554 0.084 0.000 2.767 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 97 T C 0.191 174.914 174.700 0.039 0.000 0.973 97 T CA -0.547 61.599 62.100 0.076 0.000 0.996 97 T CB 1.295 70.190 68.868 0.045 0.000 0.927 97 T HN 0.686 nan 8.240 nan 0.000 0.456 98 G N 1.462 110.280 108.800 0.030 0.000 2.651 98 G HA2 0.214 4.174 3.960 -0.000 0.000 0.260 98 G HA3 0.214 4.174 3.960 -0.000 0.000 0.260 98 G C 0.820 175.713 174.900 -0.012 0.000 1.216 98 G CA -0.648 44.455 45.100 0.006 0.000 0.913 98 G HN 0.731 nan 8.290 nan 0.000 0.535 99 K N -0.939 119.448 120.400 -0.022 0.000 2.209 99 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 99 K C 2.548 179.125 176.600 -0.037 0.000 1.048 99 K CA 1.677 57.947 56.287 -0.028 0.000 0.940 99 K CB -0.074 32.407 32.500 -0.031 0.000 0.729 99 K HN 0.605 nan 8.250 nan 0.000 0.451 100 T N -3.342 111.182 114.554 -0.050 0.000 3.100 100 T HA 0.166 4.515 4.350 -0.000 0.000 0.253 100 T C 1.417 176.086 174.700 -0.051 0.000 1.118 100 T CA 0.581 62.643 62.100 -0.062 0.000 1.058 100 T CB 0.477 69.287 68.868 -0.096 0.000 0.953 100 T HN 0.337 nan 8.240 nan 0.000 0.515 101 G N 1.017 109.794 108.800 -0.037 0.000 2.195 101 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 101 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 101 G C 0.177 175.056 174.900 -0.035 0.000 0.990 101 G CA -0.012 45.069 45.100 -0.032 0.000 0.639 101 G HN 1.415 nan 8.290 nan 0.000 0.514 102 V N -0.768 119.125 119.914 -0.036 0.000 2.775 102 V HA 0.731 4.851 4.120 -0.000 0.000 0.299 102 V C -1.762 174.328 176.094 -0.005 0.000 1.062 102 V CA -1.794 60.486 62.300 -0.033 0.000 1.063 102 V CB 1.286 33.096 31.823 -0.022 0.000 0.994 102 V HN 0.201 nan 8.190 nan 0.000 0.483 103 P HA 0.393 nan 4.420 nan 0.000 0.282 103 P C -0.935 176.445 177.300 0.134 0.000 1.262 103 P CA -0.187 62.922 63.100 0.015 0.000 0.773 103 P CB 0.921 32.392 31.700 -0.383 0.000 0.879 104 L N 4.152 125.501 121.223 0.210 0.000 2.276 104 L HA 0.299 4.639 4.340 -0.000 0.000 0.286 104 L C 0.246 177.276 176.870 0.267 0.000 1.024 104 L CA -1.136 53.815 54.840 0.186 0.000 0.826 104 L CB 1.636 43.771 42.059 0.126 0.000 1.211 104 L HN 0.099 nan 8.230 nan 0.000 0.422 105 V N 2.649 122.707 119.914 0.240 0.000 2.439 105 V HA 0.010 4.130 4.120 -0.000 0.000 0.271 105 V C 1.381 177.597 176.094 0.204 0.000 1.040 105 V CA 0.434 62.895 62.300 0.268 0.000 1.002 105 V CB 0.937 32.837 31.823 0.127 0.000 1.000 105 V HN 0.944 nan 8.190 nan 0.000 0.477 106 T N 1.012 115.691 114.554 0.208 0.000 3.044 106 T HA 0.028 4.378 4.350 -0.000 0.000 0.255 106 T C 0.864 175.603 174.700 0.064 0.000 1.073 106 T CA 0.040 62.210 62.100 0.118 0.000 1.125 106 T CB 0.028 68.948 68.868 0.088 0.000 0.908 106 T HN 0.554 nan 8.240 nan 0.000 0.480 107 Q N 1.233 121.083 119.800 0.083 0.000 2.274 107 Q HA -0.045 4.295 4.340 -0.000 0.000 0.280 107 Q C -0.194 175.680 176.000 -0.209 0.000 1.047 107 Q CA 0.106 55.829 55.803 -0.133 0.000 0.907 107 Q CB -0.077 28.623 28.738 -0.062 0.000 1.171 107 Q HN 0.519 nan 8.270 nan 0.000 0.381 108 H N -0.558 118.399 119.070 -0.187 0.000 3.047 108 H HA -0.222 4.334 4.556 -0.000 0.000 0.263 108 H C -0.880 174.414 175.328 -0.056 0.000 1.168 108 H CA 0.946 56.874 56.048 -0.200 0.000 1.152 108 H CB -1.719 27.769 29.762 -0.457 0.000 1.278 108 H HN 0.585 nan 8.280 nan 0.000 0.339 109 A N 0.453 123.305 122.820 0.053 0.000 2.292 109 A HA 0.530 4.850 4.320 -0.000 0.000 0.319 109 A C 1.327 178.943 177.584 0.052 0.000 1.206 109 A CA -0.062 52.019 52.037 0.073 0.000 0.835 109 A CB 1.165 20.217 19.000 0.087 0.000 1.164 109 A HN 0.051 nan 8.150 nan 0.000 0.505 110 V N 1.332 121.280 119.914 0.057 0.000 2.719 110 V HA 0.273 4.393 4.120 -0.000 0.000 0.252 110 V C 1.173 177.300 176.094 0.055 0.000 1.065 110 V CA 1.997 64.326 62.300 0.049 0.000 1.086 110 V CB -0.719 31.133 31.823 0.048 0.000 0.700 110 V HN 1.157 nan 8.190 nan 0.000 0.467 111 A N -0.567 122.296 122.820 0.072 0.000 2.608 111 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 111 A C -1.188 176.448 177.584 0.087 0.000 1.066 111 A CA -0.118 51.963 52.037 0.073 0.000 0.676 111 A CB 1.811 20.858 19.000 0.078 0.000 1.277 111 A HN 0.532 nan 8.150 nan 0.000 0.413 112 V N -1.174 118.784 119.914 0.073 0.000 2.823 112 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 112 V C -0.677 175.451 176.094 0.057 0.000 1.072 112 V CA -0.766 61.580 62.300 0.076 0.000 0.937 112 V CB 1.495 33.361 31.823 0.073 0.000 1.013 112 V HN 0.814 nan 8.190 nan 0.000 0.430 113 I N 2.442 123.044 120.570 0.053 0.000 2.686 113 I HA 0.616 4.786 4.170 -0.000 0.000 0.295 113 I C -0.613 175.496 176.117 -0.014 0.000 1.114 113 I CA -0.439 60.873 61.300 0.020 0.000 1.038 113 I CB 2.427 40.444 38.000 0.028 0.000 1.238 113 I HN 1.011 nan 8.210 nan 0.000 0.420 114 E N 5.289 125.446 120.200 -0.072 0.000 2.288 114 E HA 0.901 5.251 4.350 -0.000 0.000 0.268 114 E C -1.523 174.914 176.600 -0.272 0.000 0.885 114 E CA -1.031 55.278 56.400 -0.151 0.000 0.767 114 E CB 2.790 32.429 29.700 -0.101 0.000 1.220 114 E HN 0.612 nan 8.360 nan 0.000 0.427 115 A N 2.347 124.856 122.820 -0.518 0.000 2.556 115 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 115 A C -1.313 175.920 177.584 -0.585 0.000 1.091 115 A CA -1.129 50.550 52.037 -0.598 0.000 0.704 115 A CB 1.483 19.970 19.000 -0.855 0.000 1.300 115 A HN 0.694 nan 8.150 nan 0.000 0.406 116 K N 0.898 121.088 120.400 -0.350 0.000 2.159 116 K HA 0.667 4.987 4.320 -0.000 0.000 0.266 116 K C -0.950 175.559 176.600 -0.152 0.000 0.975 116 K CA -0.662 55.492 56.287 -0.222 0.000 0.865 116 K CB 1.718 34.142 32.500 -0.128 0.000 1.087 116 K HN 0.232 nan 8.250 nan 0.000 0.446 117 V N 3.558 123.439 119.914 -0.055 0.000 2.521 117 V HA -0.029 4.091 4.120 -0.000 0.000 0.286 117 V C 1.105 177.233 176.094 0.056 0.000 1.034 117 V CA -0.204 62.145 62.300 0.082 0.000 1.045 117 V CB 0.890 32.814 31.823 0.168 0.000 0.974 117 V HN 0.821 nan 8.190 nan 0.000 0.480 118 V N 1.622 121.574 119.914 0.064 0.000 3.645 118 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 118 V C 0.363 176.485 176.094 0.046 0.000 1.356 118 V CA 0.297 62.620 62.300 0.038 0.000 1.051 118 V CB -0.178 31.656 31.823 0.018 0.000 0.828 118 V HN 0.771 nan 8.190 nan 0.000 0.441 119 K N 0.406 120.848 120.400 0.071 0.000 2.572 119 K HA 0.501 4.821 4.320 -0.000 0.000 0.263 119 K C -1.661 174.967 176.600 0.047 0.000 0.932 119 K CA -0.375 55.940 56.287 0.047 0.000 0.838 119 K CB 2.670 35.186 32.500 0.026 0.000 1.366 119 K HN 0.382 nan 8.250 nan 0.000 0.425 120 E N 2.078 122.275 120.200 -0.005 0.000 2.199 120 E HA 0.382 4.732 4.350 -0.000 0.000 0.265 120 E C -1.416 175.113 176.600 -0.118 0.000 0.882 120 E CA -0.856 55.477 56.400 -0.112 0.000 0.759 120 E CB 2.044 31.669 29.700 -0.124 0.000 1.148 120 E HN 0.405 nan 8.360 nan 0.000 0.412 121 C N 2.805 122.007 119.300 -0.164 0.000 2.291 121 C HA 0.227 4.687 4.460 -0.000 0.000 0.322 121 C C -0.166 174.749 174.990 -0.124 0.000 1.205 121 C CA -1.033 57.922 59.018 -0.105 0.000 1.495 121 C CB 0.178 27.880 27.740 -0.064 0.000 2.127 121 C HN 0.678 nan 8.230 nan 0.000 0.452 122 D N 2.209 122.555 120.400 -0.091 0.000 2.371 122 D HA 0.145 4.785 4.640 -0.000 0.000 0.256 122 D C 0.658 176.933 176.300 -0.042 0.000 1.193 122 D CA 0.319 54.278 54.000 -0.069 0.000 0.881 122 D CB 1.200 41.975 40.800 -0.042 0.000 1.143 122 D HN 0.522 nan 8.370 nan 0.000 0.473 123 V N 1.794 121.691 119.914 -0.029 0.000 3.006 123 V HA 0.567 4.687 4.120 -0.000 0.000 0.357 123 V C 1.015 177.109 176.094 -0.000 0.000 1.377 123 V CA 0.400 62.690 62.300 -0.017 0.000 1.198 123 V CB 0.054 31.861 31.823 -0.026 0.000 1.216 123 V HN 0.763 nan 8.190 nan 0.000 0.520 124 G N 2.150 110.951 108.800 0.002 0.000 3.299 124 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 124 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 124 G C 1.069 175.979 174.900 0.016 0.000 1.741 124 G CA 0.790 45.895 45.100 0.008 0.000 1.151 124 G HN 1.242 nan 8.290 nan 0.000 0.561 125 T N -0.902 113.690 114.554 0.064 0.000 3.035 125 T HA 0.332 4.682 4.350 -0.000 0.000 0.268 125 T C 0.957 175.656 174.700 -0.002 0.000 1.109 125 T CA 2.044 64.176 62.100 0.054 0.000 1.119 125 T CB -0.115 68.837 68.868 0.139 0.000 0.900 125 T HN 0.821 nan 8.240 nan 0.000 0.503 126 H N -0.188 118.836 119.070 -0.078 0.000 2.834 126 H HA 0.665 5.221 4.556 -0.000 0.000 0.369 126 H C -0.730 174.558 175.328 -0.068 0.000 1.174 126 H CA -0.669 55.337 56.048 -0.069 0.000 1.165 126 H CB 1.836 31.572 29.762 -0.042 0.000 1.820 126 H HN -0.019 nan 8.280 nan 0.000 0.558 127 T N 2.032 116.635 114.554 0.082 0.000 2.792 127 T HA 0.299 4.649 4.350 -0.000 0.000 0.280 127 T C -0.689 173.802 174.700 -0.350 0.000 0.990 127 T CA -0.655 61.326 62.100 -0.199 0.000 0.960 127 T CB 0.807 69.417 68.868 -0.430 0.000 0.939 127 T HN 0.241 nan 8.240 nan 0.000 0.439 128 L N 4.817 125.851 121.223 -0.315 0.000 2.261 128 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 128 L C -1.274 175.389 176.870 -0.344 0.000 1.059 128 L CA -0.274 54.431 54.840 -0.226 0.000 0.816 128 L CB -0.443 41.556 42.059 -0.100 0.000 1.191 128 L HN 0.494 nan 8.230 nan 0.000 0.431 129 F N 4.537 124.412 119.950 -0.125 0.000 2.404 129 F HA 0.447 4.974 4.527 0.000 0.000 0.345 129 F C 0.226 175.989 175.800 -0.060 0.000 1.110 129 F CA -0.564 57.381 58.000 -0.092 0.000 1.130 129 F CB 1.331 40.243 39.000 -0.148 0.000 1.129 129 F HN 0.074 nan 8.300 nan 0.000 0.500 130 V N 3.131 123.154 119.914 0.182 0.000 2.347 130 V HA 0.647 4.767 4.120 -0.000 0.000 0.280 130 V C 0.330 176.555 176.094 0.219 0.000 1.021 130 V CA -0.628 61.752 62.300 0.133 0.000 0.847 130 V CB 1.066 32.922 31.823 0.054 0.000 0.990 130 V HN 0.896 nan 8.190 nan 0.000 0.444 131 G N 3.102 112.066 108.800 0.273 0.000 2.452 131 G HA2 0.589 4.549 3.960 -0.000 0.000 0.324 131 G HA3 0.589 4.549 3.960 -0.000 0.000 0.324 131 G C -0.855 174.023 174.900 -0.037 0.000 1.214 131 G CA -0.474 44.675 45.100 0.082 0.000 0.947 131 G HN 0.679 nan 8.290 nan 0.000 0.478 132 E N 1.389 121.538 120.200 -0.085 0.000 2.229 132 E HA 0.514 4.863 4.350 -0.000 0.000 0.283 132 E C 0.497 177.022 176.600 -0.125 0.000 1.030 132 E CA -0.692 55.664 56.400 -0.073 0.000 0.836 132 E CB 1.037 30.705 29.700 -0.053 0.000 1.068 132 E HN 0.579 nan 8.360 nan 0.000 0.401 133 A N 3.545 126.307 122.820 -0.097 0.000 2.477 133 A HA 0.159 4.479 4.320 -0.000 0.000 0.246 133 A C 0.928 178.456 177.584 -0.093 0.000 1.078 133 A CA 0.034 52.005 52.037 -0.110 0.000 0.770 133 A CB 0.505 19.467 19.000 -0.063 0.000 1.011 133 A HN 0.696 nan 8.150 nan 0.000 0.494 134 V N -1.202 118.647 119.914 -0.108 0.000 3.379 134 V HA 0.353 4.473 4.120 -0.000 0.000 0.249 134 V C 0.264 176.323 176.094 -0.058 0.000 1.184 134 V CA 1.018 63.269 62.300 -0.081 0.000 1.106 134 V CB -0.018 31.748 31.823 -0.095 0.000 0.826 134 V HN 0.756 nan 8.190 nan 0.000 0.465 135 D N -0.704 119.661 120.400 -0.057 0.000 2.648 135 D HA 0.766 5.406 4.640 -0.000 0.000 0.244 135 D C -1.292 174.993 176.300 -0.025 0.000 1.244 135 D CA 0.575 54.555 54.000 -0.034 0.000 0.772 135 D CB 2.236 43.019 40.800 -0.028 0.000 1.379 135 D HN 0.620 nan 8.370 nan 0.000 0.428 136 A N 1.613 124.429 122.820 -0.007 0.000 2.566 136 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 136 A C -1.443 176.150 177.584 0.015 0.000 1.059 136 A CA -0.617 51.424 52.037 0.007 0.000 0.691 136 A CB 1.716 20.722 19.000 0.010 0.000 1.282 136 A HN 0.433 nan 8.150 nan 0.000 0.401 137 E N 1.386 121.600 120.200 0.025 0.000 2.321 137 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 137 E C -1.787 174.834 176.600 0.034 0.000 0.902 137 E CA -0.579 55.836 56.400 0.026 0.000 0.758 137 E CB 2.204 31.917 29.700 0.023 0.000 1.213 137 E HN 0.493 nan 8.360 nan 0.000 0.426 138 V N 6.071 126.003 119.914 0.030 0.000 2.432 138 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 138 V C 0.876 176.987 176.094 0.028 0.000 1.043 138 V CA -0.094 62.227 62.300 0.034 0.000 0.925 138 V CB 1.195 33.037 31.823 0.031 0.000 0.985 138 V HN 0.767 nan 8.190 nan 0.000 0.466 139 L N 3.448 124.690 121.223 0.031 0.000 2.500 139 L HA 0.356 4.696 4.340 -0.000 0.000 0.219 139 L C 0.726 177.606 176.870 0.017 0.000 1.057 139 L CA 0.487 55.341 54.840 0.023 0.000 0.854 139 L CB 0.080 42.154 42.059 0.026 0.000 1.078 139 L HN 0.518 nan 8.230 nan 0.000 0.480 140 K N -0.506 119.906 120.400 0.021 0.000 2.480 140 K HA 0.225 4.545 4.320 -0.000 0.000 0.258 140 K C -0.795 175.817 176.600 0.020 0.000 0.990 140 K CA -0.611 55.686 56.287 0.017 0.000 0.857 140 K CB 2.339 34.848 32.500 0.015 0.000 1.384 140 K HN -0.314 nan 8.250 nan 0.000 0.446 141 D N 0.679 121.089 120.400 0.017 0.000 2.340 141 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 141 D C -0.092 176.220 176.300 0.020 0.000 1.081 141 D CA -0.040 53.971 54.000 0.018 0.000 0.842 141 D CB 0.331 41.140 40.800 0.015 0.000 0.934 141 D HN 0.614 nan 8.370 nan 0.000 0.511 142 A N 0.326 123.158 122.820 0.021 0.000 2.406 142 A HA 0.222 4.542 4.320 -0.000 0.000 0.243 142 A C 0.601 178.199 177.584 0.023 0.000 1.082 142 A CA -0.270 51.779 52.037 0.021 0.000 0.786 142 A CB 0.333 19.347 19.000 0.023 0.000 1.029 142 A HN 0.135 nan 8.150 nan 0.000 0.495 143 E N -0.112 120.100 120.200 0.021 0.000 2.390 143 E HA 0.316 4.666 4.350 -0.000 0.000 0.261 143 E C 0.337 176.949 176.600 0.021 0.000 1.076 143 E CA -0.143 56.270 56.400 0.022 0.000 0.905 143 E CB 1.051 30.764 29.700 0.020 0.000 0.984 143 E HN 0.594 nan 8.360 nan 0.000 0.427 144 V N -0.068 119.859 119.914 0.021 0.000 2.863 144 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 144 V C 0.009 176.104 176.094 0.002 0.000 1.061 144 V CA -1.050 61.255 62.300 0.008 0.000 1.024 144 V CB 1.115 32.944 31.823 0.010 0.000 1.049 144 V HN 0.453 nan 8.190 nan 0.000 0.471 145 L N 4.213 125.424 121.223 -0.021 0.000 2.276 145 L HA 0.675 5.015 4.340 -0.000 0.000 0.286 145 L C 0.556 177.424 176.870 -0.005 0.000 1.061 145 L CA 0.653 55.490 54.840 -0.005 0.000 0.807 145 L CB 1.227 43.282 42.059 -0.008 0.000 1.177 145 L HN 1.173 nan 8.230 nan 0.000 0.429 146 T N 1.323 115.910 114.554 0.055 0.000 2.944 146 T HA 0.200 4.550 4.350 -0.000 0.000 0.284 146 T C 0.826 175.646 174.700 0.199 0.000 1.010 146 T CA -0.226 61.942 62.100 0.114 0.000 1.025 146 T CB 0.573 69.520 68.868 0.132 0.000 1.079 146 T HN 0.549 nan 8.240 nan 0.000 0.516 147 Y N 1.423 121.809 120.300 0.144 0.000 2.274 147 Y HA 0.078 4.628 4.550 -0.000 0.000 0.290 147 Y C 2.588 178.666 175.900 0.297 0.000 1.145 147 Y CA 1.492 59.711 58.100 0.198 0.000 1.203 147 Y CB -1.033 37.555 38.460 0.213 0.000 0.984 147 Y HN 0.829 nan 8.280 nan 0.000 0.533 148 A N -0.071 122.870 122.820 0.201 0.000 1.930 148 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 148 A C 1.987 179.607 177.584 0.059 0.000 1.175 148 A CA 1.849 53.943 52.037 0.094 0.000 0.627 148 A CB -0.731 18.338 19.000 0.114 0.000 0.815 148 A HN 0.471 nan 8.150 nan 0.000 0.443 149 D N -1.399 119.049 120.400 0.079 0.000 2.097 149 D HA -0.182 4.457 4.640 -0.000 0.000 0.195 149 D C 1.689 178.004 176.300 0.025 0.000 0.989 149 D CA 1.750 55.778 54.000 0.047 0.000 0.827 149 D CB -0.565 40.270 40.800 0.059 0.000 0.966 149 D HN 0.641 nan 8.370 nan 0.000 0.456 150 Y N 1.165 121.417 120.300 -0.082 0.000 2.207 150 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 150 Y C 2.279 178.021 175.900 -0.262 0.000 1.156 150 Y CA 1.702 59.711 58.100 -0.152 0.000 1.182 150 Y CB -0.345 38.024 38.460 -0.150 0.000 0.979 150 Y HN 0.133 nan 8.280 nan 0.000 0.521 151 H N -0.009 118.853 119.070 -0.348 0.000 2.491 151 H HA -0.050 4.506 4.556 -0.000 0.000 0.290 151 H C 2.185 177.325 175.328 -0.314 0.000 1.050 151 H CA 1.664 57.442 56.048 -0.450 0.000 1.309 151 H CB 0.030 29.560 29.762 -0.386 0.000 1.392 151 H HN 0.422 nan 8.280 nan 0.000 0.554 152 L N -0.350 120.799 121.223 -0.124 0.000 2.179 152 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 152 L C 2.499 179.287 176.870 -0.137 0.000 1.096 152 L CA 0.584 55.368 54.840 -0.094 0.000 0.779 152 L CB -0.247 41.783 42.059 -0.048 0.000 0.922 152 L HN 0.194 nan 8.230 nan 0.000 0.443 153 M N -0.380 119.107 119.600 -0.188 0.000 2.175 153 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 153 M C 2.274 178.428 176.300 -0.244 0.000 1.063 153 M CA 1.583 56.775 55.300 -0.180 0.000 1.119 153 M CB -0.258 32.252 32.600 -0.152 0.000 1.377 153 M HN 0.067 nan 8.290 nan 0.000 0.415 154 K N 0.787 120.941 120.400 -0.409 0.000 2.209 154 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 154 K C 1.278 177.756 176.600 -0.205 0.000 1.048 154 K CA 1.118 57.175 56.287 -0.383 0.000 0.940 154 K CB 0.155 32.314 32.500 -0.568 0.000 0.729 154 K HN 0.244 nan 8.250 nan 0.000 0.451 155 K N -0.933 119.371 120.400 -0.160 0.000 2.458 155 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 155 K C 0.655 177.207 176.600 -0.081 0.000 1.024 155 K CA 0.565 56.793 56.287 -0.097 0.000 1.108 155 K CB 0.661 33.118 32.500 -0.072 0.000 0.846 155 K HN 0.412 nan 8.250 nan 0.000 0.518 156 G N 1.792 110.537 108.800 -0.091 0.000 2.176 156 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 156 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 156 G C -0.119 174.747 174.900 -0.056 0.000 0.986 156 G CA -0.232 44.828 45.100 -0.068 0.000 0.643 156 G HN 0.232 nan 8.290 nan 0.000 0.522 157 K N 0.277 120.640 120.400 -0.061 0.000 2.126 157 K HA 0.593 4.913 4.320 -0.000 0.000 0.257 157 K C -0.258 176.316 176.600 -0.043 0.000 1.007 157 K CA 0.187 56.447 56.287 -0.046 0.000 0.928 157 K CB 1.347 33.822 32.500 -0.042 0.000 1.013 157 K HN 0.077 nan 8.250 nan 0.000 0.473 158 T N 2.042 116.578 114.554 -0.030 0.000 2.886 158 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 158 T C -2.586 172.105 174.700 -0.016 0.000 1.012 158 T CA -1.794 60.292 62.100 -0.024 0.000 0.982 158 T CB 1.142 69.998 68.868 -0.020 0.000 1.018 158 T HN 0.267 nan 8.240 nan 0.000 0.451 159 P HA 0.395 nan 4.420 nan 0.000 0.268 159 P C -1.025 176.273 177.300 -0.004 0.000 1.204 159 P CA -0.306 62.791 63.100 -0.005 0.000 0.768 159 P CB 0.363 32.062 31.700 -0.002 0.000 0.842 160 R N 2.020 122.519 120.500 -0.001 0.000 2.467 160 R HA 0.270 4.610 4.340 -0.000 0.000 0.299 160 R C 0.096 176.398 176.300 0.003 0.000 1.120 160 R CA -0.351 55.749 56.100 0.000 0.000 0.940 160 R CB 0.594 30.893 30.300 -0.001 0.000 1.161 160 R HN 0.694 nan 8.270 nan 0.000 0.506 161 T N 0.000 114.557 114.554 0.004 0.000 3.816 161 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 161 T CA 0.000 62.104 62.100 0.006 0.000 1.349 161 T CB 0.000 68.872 68.868 0.007 0.000 0.612 161 T HN 0.000 nan 8.240 nan 0.000 0.658