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 2wh2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 1.167 121.323 120.400 -0.407 0.000 4.889 2 K HA -0.085 4.235 4.320 0.000 0.000 0.283 2 K C 0.847 176.822 176.600 -1.041 0.000 0.677 2 K CA 1.004 56.694 56.287 -0.995 0.000 0.756 2 K CB -1.349 30.956 32.500 -0.325 0.000 2.093 2 K HN 0.557 nan 8.250 nan 0.000 0.371 3 G N 1.224 108.960 108.800 -1.774 0.000 2.557 3 G HA2 0.679 4.639 3.960 0.000 0.000 0.292 3 G HA3 0.679 4.639 3.960 0.000 0.000 0.292 3 G C -0.505 174.199 174.900 -0.326 0.000 1.237 3 G CA -0.519 44.220 45.100 -0.602 0.000 0.978 3 G HN 0.567 nan 8.290 nan 0.000 0.498 4 I N -1.384 119.156 120.570 -0.049 0.000 2.626 4 I HA 0.153 4.323 4.170 0.000 0.000 0.296 4 I C -1.230 174.932 176.117 0.076 0.000 1.759 4 I CA -0.506 60.820 61.300 0.043 0.000 1.081 4 I CB 0.280 38.288 38.000 0.015 0.000 1.615 4 I HN 0.496 nan 8.210 nan 0.000 0.490 5 L N 6.689 127.969 121.223 0.094 0.000 2.399 5 L HA 1.036 5.376 4.340 0.000 0.000 0.265 5 L C 0.850 177.667 176.870 -0.088 0.000 1.089 5 L CA -0.144 54.648 54.840 -0.079 0.000 0.802 5 L CB 1.030 42.972 42.059 -0.196 0.000 1.180 5 L HN 0.844 nan 8.230 nan 0.000 0.454 6 G N -0.007 108.565 108.800 -0.380 0.000 2.619 6 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 6 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 6 G C -1.585 173.155 174.900 -0.266 0.000 1.330 6 G CA -0.281 44.725 45.100 -0.157 0.000 0.789 6 G HN 0.617 nan 8.290 nan 0.000 0.487 7 V N -2.083 117.827 119.914 -0.007 0.000 2.567 7 V HA 0.679 4.799 4.120 0.000 0.000 0.298 7 V C -0.166 175.935 176.094 0.012 0.000 1.047 7 V CA -1.218 61.073 62.300 -0.014 0.000 0.880 7 V CB 1.311 33.176 31.823 0.071 0.000 1.009 7 V HN 0.944 nan 8.190 nan 0.000 0.429 8 K N 2.838 123.228 120.400 -0.018 0.000 2.511 8 K HA 0.208 4.528 4.320 0.000 0.000 0.280 8 K C 0.857 177.458 176.600 0.001 0.000 1.008 8 K CA 0.843 57.122 56.287 -0.013 0.000 1.050 8 K CB 1.448 33.932 32.500 -0.027 0.000 0.889 8 K HN 1.163 nan 8.250 nan 0.000 0.484 9 V N 1.064 120.981 119.914 0.006 0.000 3.307 9 V HA 0.462 4.582 4.120 0.000 0.000 0.244 9 V C 0.595 176.688 176.094 -0.000 0.000 1.196 9 V CA 1.083 63.389 62.300 0.010 0.000 1.132 9 V CB 0.025 31.860 31.823 0.019 0.000 0.875 9 V HN 0.974 nan 8.190 nan 0.000 0.468 10 G N 0.635 109.430 108.800 -0.007 0.000 2.343 10 G HA2 0.459 4.419 3.960 0.000 0.000 0.289 10 G HA3 0.459 4.419 3.960 0.000 0.000 0.289 10 G C -1.235 173.653 174.900 -0.019 0.000 1.295 10 G CA -0.412 44.680 45.100 -0.013 0.000 0.869 10 G HN 1.187 nan 8.290 nan 0.000 0.522 11 M N -0.927 118.658 119.600 -0.024 0.000 2.465 11 M HA 0.834 5.314 4.480 0.000 0.000 0.284 11 M C -0.764 175.512 176.300 -0.039 0.000 1.212 11 M CA -0.683 54.598 55.300 -0.032 0.000 0.910 11 M CB 2.168 34.747 32.600 -0.034 0.000 1.725 11 M HN 1.133 nan 8.290 nan 0.000 0.477 12 T N -0.596 113.927 114.554 -0.052 0.000 2.812 12 T HA 0.753 5.103 4.350 0.000 0.000 0.294 12 T C -0.953 173.687 174.700 -0.099 0.000 1.159 12 T CA -1.274 60.784 62.100 -0.070 0.000 1.008 12 T CB 1.777 70.604 68.868 -0.069 0.000 1.289 12 T HN 1.006 nan 8.240 nan 0.000 0.514 13 R N 0.502 120.915 120.500 -0.144 0.000 2.598 13 R HA 0.874 5.214 4.340 0.000 0.000 0.279 13 R C -0.473 175.636 176.300 -0.317 0.000 0.984 13 R CA -1.069 54.907 56.100 -0.207 0.000 0.999 13 R CB 1.109 31.275 30.300 -0.224 0.000 1.114 13 R HN 0.905 nan 8.270 nan 0.000 0.493 14 I N -1.545 118.821 120.570 -0.341 0.000 2.769 14 I HA 0.497 4.667 4.170 0.000 0.000 0.298 14 I C -1.432 174.455 176.117 -0.383 0.000 1.128 14 I CA -1.456 59.620 61.300 -0.374 0.000 1.031 14 I CB 2.064 39.974 38.000 -0.150 0.000 1.235 14 I HN 0.447 nan 8.210 nan 0.000 0.423 15 F N 3.858 123.808 119.950 -0.000 0.000 2.420 15 F HA 0.575 5.102 4.527 0.000 0.000 0.352 15 F C 0.557 176.357 175.800 -0.000 0.000 1.108 15 F CA -0.237 57.762 58.000 -0.001 0.000 1.162 15 F CB 0.780 39.780 39.000 -0.000 0.000 1.118 15 F HN 0.474 nan 8.300 nan 0.000 0.510 16 R N 2.784 123.379 120.500 0.158 0.000 2.561 16 R HA 0.310 4.650 4.340 0.000 0.000 0.297 16 R C -0.010 176.340 176.300 0.084 0.000 0.969 16 R CA -0.210 55.945 56.100 0.091 0.000 0.879 16 R CB 1.135 31.462 30.300 0.046 0.000 1.178 16 R HN 0.820 nan 8.270 nan 0.000 0.445 17 D N 1.986 122.424 120.400 0.062 0.000 4.516 17 D HA -0.272 4.368 4.640 0.000 0.000 0.194 17 D C -0.680 175.649 176.300 0.047 0.000 0.740 17 D CA 2.260 56.286 54.000 0.044 0.000 1.703 17 D CB -0.977 39.846 40.800 0.037 0.000 1.032 17 D HN 0.680 nan 8.370 nan 0.000 0.438 18 D N 0.127 120.562 120.400 0.059 0.000 3.443 18 D HA 0.243 4.883 4.640 0.000 0.000 0.243 18 D C -1.070 175.275 176.300 0.074 0.000 1.446 18 D CA 0.133 54.160 54.000 0.045 0.000 0.880 18 D CB -0.153 40.648 40.800 0.002 0.000 1.470 18 D HN 0.712 nan 8.370 nan 0.000 0.658 19 R N -0.798 119.796 120.500 0.156 0.000 2.725 19 R HA 0.689 5.029 4.340 0.000 0.000 0.254 19 R C -1.390 175.051 176.300 0.236 0.000 1.076 19 R CA -0.971 55.232 56.100 0.171 0.000 0.940 19 R CB 0.379 30.732 30.300 0.088 0.000 1.260 19 R HN -0.026 nan 8.270 nan 0.000 0.466 20 A N 2.208 125.171 122.820 0.239 0.000 2.454 20 A HA 0.477 4.797 4.320 0.000 0.000 0.260 20 A C 0.346 177.913 177.584 -0.029 0.000 1.106 20 A CA -0.275 51.783 52.037 0.036 0.000 0.780 20 A CB 0.329 19.326 19.000 -0.005 0.000 1.044 20 A HN 0.961 nan 8.150 nan 0.000 0.498 21 V N 1.913 121.776 119.914 -0.085 0.000 2.326 21 V HA 0.551 4.671 4.120 0.000 0.000 0.281 21 V C -2.609 173.430 176.094 -0.092 0.000 1.015 21 V CA -2.411 59.852 62.300 -0.061 0.000 0.823 21 V CB 1.172 32.973 31.823 -0.036 0.000 1.009 21 V HN 0.748 nan 8.190 nan 0.000 0.436 22 P HA 0.252 nan 4.420 nan 0.000 0.267 22 P C -0.293 176.968 177.300 -0.066 0.000 1.205 22 P CA 0.356 63.409 63.100 -0.079 0.000 0.765 22 P CB 1.625 33.290 31.700 -0.058 0.000 0.828 23 V N 0.158 120.031 119.914 -0.068 0.000 2.876 23 V HA 0.707 4.827 4.120 0.000 0.000 0.312 23 V C -0.477 175.589 176.094 -0.048 0.000 1.085 23 V CA -0.684 61.583 62.300 -0.056 0.000 0.945 23 V CB 1.919 33.710 31.823 -0.054 0.000 1.017 23 V HN 0.519 nan 8.190 nan 0.000 0.428 24 T N 2.667 117.196 114.554 -0.042 0.000 2.824 24 T HA 0.679 5.029 4.350 0.000 0.000 0.280 24 T C -0.646 174.037 174.700 -0.029 0.000 0.995 24 T CA -0.304 61.774 62.100 -0.036 0.000 1.009 24 T CB 1.183 70.028 68.868 -0.037 0.000 0.955 24 T HN 0.942 nan 8.240 nan 0.000 0.452 25 V N 6.649 126.551 119.914 -0.020 0.000 2.394 25 V HA 0.520 4.639 4.120 0.000 0.000 0.282 25 V C 0.036 176.132 176.094 0.002 0.000 1.031 25 V CA -0.889 61.406 62.300 -0.008 0.000 0.881 25 V CB 0.886 32.707 31.823 -0.004 0.000 0.982 25 V HN 0.707 nan 8.190 nan 0.000 0.451 26 I N 4.486 125.064 120.570 0.014 0.000 3.217 26 I HA 0.574 4.744 4.170 0.000 0.000 0.308 26 I C -0.491 175.663 176.117 0.061 0.000 1.091 26 I CA -1.154 60.163 61.300 0.029 0.000 1.013 26 I CB 1.870 39.885 38.000 0.025 0.000 1.250 26 I HN 0.489 nan 8.210 nan 0.000 0.496 27 L N 2.160 123.443 121.223 0.100 0.000 2.529 27 L HA 0.561 4.901 4.340 0.000 0.000 0.258 27 L C -0.197 176.825 176.870 0.253 0.000 1.032 27 L CA -0.253 54.673 54.840 0.145 0.000 0.899 27 L CB 0.818 42.963 42.059 0.144 0.000 1.174 27 L HN 0.637 nan 8.230 nan 0.000 0.458 28 A N 3.826 126.773 122.820 0.211 0.000 3.135 28 A HA 0.612 4.932 4.320 0.000 0.000 0.253 28 A C 1.031 178.736 177.584 0.202 0.000 1.638 28 A CA 0.119 52.323 52.037 0.278 0.000 1.295 28 A CB -1.207 17.913 19.000 0.201 0.000 1.106 28 A HN 0.816 nan 8.150 nan 0.000 0.648 29 G N 1.118 109.988 108.800 0.117 0.000 2.818 29 G HA2 0.268 4.228 3.960 0.000 0.000 0.235 29 G HA3 0.268 4.228 3.960 0.000 0.000 0.235 29 G C -2.519 172.302 174.900 -0.130 0.000 1.244 29 G CA -0.607 44.397 45.100 -0.159 0.000 0.853 29 G HN 0.384 nan 8.290 nan 0.000 0.596 30 P HA 0.122 nan 4.420 nan 0.000 0.260 30 P C -0.352 176.903 177.300 -0.076 0.000 1.185 30 P CA 0.090 63.142 63.100 -0.081 0.000 0.763 30 P CB 0.394 32.042 31.700 -0.087 0.000 0.776 31 C N 7.572 126.876 119.300 0.007 0.000 2.206 31 C HA 0.268 4.728 4.460 0.000 0.000 0.324 31 C C -2.068 172.938 174.990 0.027 0.000 1.120 31 C CA -1.746 57.307 59.018 0.058 0.000 1.546 31 C CB 0.217 28.048 27.740 0.152 0.000 2.023 31 C HN 0.487 nan 8.230 nan 0.000 0.448 32 P HA -0.018 nan 4.420 nan 0.000 0.257 32 P C 0.291 177.573 177.300 -0.030 0.000 1.227 32 P CA 0.455 63.536 63.100 -0.031 0.000 0.981 32 P CB 0.224 31.905 31.700 -0.033 0.000 1.044 33 V N 6.214 126.092 119.914 -0.059 0.000 2.479 33 V HA -0.025 4.095 4.120 0.000 0.000 0.284 33 V C 0.660 176.699 176.094 -0.090 0.000 0.981 33 V CA 0.597 62.856 62.300 -0.067 0.000 1.139 33 V CB -0.556 31.193 31.823 -0.123 0.000 0.947 33 V HN 0.364 nan 8.190 nan 0.000 0.468 34 V N 3.946 123.862 119.914 0.003 0.000 2.737 34 V HA 0.642 4.762 4.120 0.000 0.000 0.320 34 V C -0.322 175.876 176.094 0.174 0.000 1.174 34 V CA 0.168 62.513 62.300 0.074 0.000 1.355 34 V CB -0.667 31.193 31.823 0.061 0.000 1.558 34 V HN 1.180 nan 8.190 nan 0.000 0.618 35 Q N 0.717 120.670 119.800 0.254 0.000 3.506 35 Q HA 0.133 4.473 4.340 0.000 0.000 0.130 35 Q C -1.604 174.452 176.000 0.092 0.000 0.979 35 Q CA -0.374 55.534 55.803 0.176 0.000 1.241 35 Q CB 0.586 29.341 28.738 0.028 0.000 1.690 35 Q HN 0.803 nan 8.270 nan 0.000 0.591 36 R N 2.622 123.159 120.500 0.062 0.000 2.494 36 R HA 0.540 4.880 4.340 0.000 0.000 0.305 36 R C -0.741 175.504 176.300 -0.091 0.000 0.959 36 R CA -1.008 55.084 56.100 -0.013 0.000 0.864 36 R CB 1.323 31.628 30.300 0.009 0.000 1.159 36 R HN 0.331 nan 8.270 nan 0.000 0.446 37 R N 1.859 122.259 120.500 -0.167 0.000 2.216 37 R HA 0.157 4.497 4.340 0.000 0.000 0.332 37 R C -0.072 176.046 176.300 -0.303 0.000 1.056 37 R CA -0.178 55.733 56.100 -0.315 0.000 0.901 37 R CB 1.169 31.091 30.300 -0.629 0.000 1.039 37 R HN 0.692 nan 8.270 nan 0.000 0.456 38 T N -0.150 114.274 114.554 -0.217 0.000 2.823 38 T HA 0.350 4.700 4.350 0.000 0.000 0.279 38 T C -1.973 172.650 174.700 -0.128 0.000 0.998 38 T CA -2.290 59.721 62.100 -0.149 0.000 0.994 38 T CB 2.349 71.164 68.868 -0.088 0.000 0.960 38 T HN 0.102 nan 8.240 nan 0.000 0.448 39 P HA -0.183 nan 4.420 nan 0.000 0.218 39 P C 1.385 178.678 177.300 -0.012 0.000 1.146 39 P CA 1.139 64.220 63.100 -0.031 0.000 0.820 39 P CB 0.197 31.891 31.700 -0.010 0.000 0.778 40 E N -0.182 120.004 120.200 -0.022 0.000 2.086 40 E HA -0.059 4.291 4.350 0.000 0.000 0.190 40 E C 1.579 178.172 176.600 -0.013 0.000 0.975 40 E CA 1.010 57.403 56.400 -0.012 0.000 0.813 40 E CB -0.617 29.074 29.700 -0.014 0.000 0.768 40 E HN 0.297 nan 8.360 nan 0.000 0.457 41 K N 1.127 121.510 120.400 -0.029 0.000 1.979 41 K HA -0.046 4.274 4.320 0.000 0.000 0.213 41 K C 1.968 178.560 176.600 -0.013 0.000 1.036 41 K CA 1.499 57.769 56.287 -0.028 0.000 0.954 41 K CB -0.033 32.436 32.500 -0.051 0.000 0.743 41 K HN 0.042 nan 8.250 nan 0.000 0.443 42 D N -1.175 119.204 120.400 -0.035 0.000 2.129 42 D HA -0.007 4.633 4.640 0.000 0.000 0.220 42 D C 1.142 177.492 176.300 0.083 0.000 0.988 42 D CA 1.658 55.672 54.000 0.023 0.000 0.904 42 D CB 0.152 40.911 40.800 -0.068 0.000 1.018 42 D HN 0.503 nan 8.370 nan 0.000 0.444 43 G N -0.507 108.332 108.800 0.066 0.000 3.771 43 G HA2 -0.080 3.880 3.960 0.000 0.000 0.221 43 G HA3 -0.080 3.880 3.960 0.000 0.000 0.221 43 G C -0.045 174.999 174.900 0.241 0.000 0.897 43 G CA 0.262 45.446 45.100 0.140 0.000 1.034 43 G HN 0.379 nan 8.290 nan 0.000 0.720 44 Y N -1.785 118.520 120.300 0.009 0.000 2.861 44 Y HA 0.455 5.005 4.550 -0.000 0.000 0.284 44 Y C 0.428 176.338 175.900 0.018 0.000 1.006 44 Y CA -0.151 57.956 58.100 0.013 0.000 1.245 44 Y CB -0.270 38.199 38.460 0.015 0.000 1.415 44 Y HN 0.524 nan 8.280 nan 0.000 0.586 45 T N 1.398 115.795 114.554 -0.261 0.000 0.600 45 T HA 0.309 4.659 4.350 0.000 0.000 0.767 45 T C -0.367 174.259 174.700 -0.123 0.000 0.991 45 T CA 0.765 62.773 62.100 -0.153 0.000 4.044 45 T CB -1.494 67.362 68.868 -0.019 0.000 2.284 45 T HN 1.720 nan 8.240 nan 0.000 0.395 46 A N 2.605 125.335 122.820 -0.150 0.000 2.522 46 A HA 0.718 5.038 4.320 0.000 0.000 0.294 46 A C -1.305 176.261 177.584 -0.031 0.000 1.001 46 A CA -0.696 51.325 52.037 -0.027 0.000 0.642 46 A CB 1.227 20.264 19.000 0.060 0.000 1.326 46 A HN 1.258 nan 8.150 nan 0.000 0.435 47 V N 0.672 120.615 119.914 0.047 0.000 2.680 47 V HA 0.617 4.737 4.120 0.000 0.000 0.309 47 V C 0.096 176.238 176.094 0.080 0.000 1.052 47 V CA -0.287 62.034 62.300 0.035 0.000 0.908 47 V CB 1.764 33.597 31.823 0.017 0.000 1.001 47 V HN 0.907 nan 8.190 nan 0.000 0.431 48 Q N 3.394 123.230 119.800 0.061 0.000 2.834 48 Q HA 0.422 4.762 4.340 0.000 0.000 0.271 48 Q C -1.195 174.850 176.000 0.074 0.000 1.196 48 Q CA -0.702 55.145 55.803 0.072 0.000 1.063 48 Q CB 0.337 29.111 28.738 0.060 0.000 1.265 48 Q HN 0.633 nan 8.270 nan 0.000 0.526 49 L N 0.950 122.230 121.223 0.095 0.000 2.485 49 L HA 0.334 4.674 4.340 0.000 0.000 0.275 49 L C 1.072 178.009 176.870 0.112 0.000 1.207 49 L CA 0.596 55.498 54.840 0.102 0.000 0.855 49 L CB 0.228 42.372 42.059 0.142 0.000 1.114 49 L HN 0.384 nan 8.230 nan 0.000 0.485 50 G N 0.706 109.571 108.800 0.108 0.000 2.557 50 G HA2 0.672 4.632 3.960 0.000 0.000 0.302 50 G HA3 0.672 4.632 3.960 0.000 0.000 0.302 50 G C -1.545 173.493 174.900 0.230 0.000 1.311 50 G CA -0.204 44.973 45.100 0.129 0.000 1.030 50 G HN 0.436 nan 8.290 nan 0.000 0.509 51 F N -1.639 118.320 119.950 0.015 0.000 2.746 51 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 51 F C -0.980 174.826 175.800 0.010 0.000 1.135 51 F CA -0.836 57.172 58.000 0.013 0.000 0.954 51 F CB 1.279 40.289 39.000 0.017 0.000 1.276 51 F HN 0.902 nan 8.300 nan 0.000 0.440 52 L N 5.652 126.706 121.223 -0.282 0.000 2.728 52 L HA -0.089 4.251 4.340 0.000 0.000 0.527 52 L C -2.218 174.625 176.870 -0.044 0.000 1.002 52 L CA 0.346 55.145 54.840 -0.069 0.000 1.273 52 L CB -0.611 41.588 42.059 0.233 0.000 1.435 52 L HN 0.518 nan 8.230 nan 0.000 0.711 53 P HA -0.011 nan 4.420 nan 0.000 0.258 53 P C -0.698 176.592 177.300 -0.015 0.000 1.251 53 P CA 0.801 63.872 63.100 -0.048 0.000 0.694 53 P CB -0.026 31.632 31.700 -0.069 0.000 1.439 54 Q N 0.692 120.481 119.800 -0.018 0.000 3.247 54 Q HA -0.207 4.133 4.340 0.000 0.000 0.222 54 Q C -1.041 174.962 176.000 0.004 0.000 1.619 54 Q CA 1.008 56.807 55.803 -0.006 0.000 0.555 54 Q CB -1.814 26.921 28.738 -0.005 0.000 0.929 54 Q HN 0.371 nan 8.270 nan 0.000 0.442 55 N N 3.975 122.678 118.700 0.005 0.000 2.747 55 N HA 0.181 4.921 4.740 0.000 0.000 0.262 55 N C -2.716 172.800 175.510 0.009 0.000 1.261 55 N CA -1.356 51.700 53.050 0.010 0.000 0.809 55 N CB 1.517 40.013 38.487 0.014 0.000 1.450 55 N HN 0.393 nan 8.380 nan 0.000 0.560 56 P HA -0.049 nan 4.420 nan 0.000 0.301 56 P C -0.975 176.330 177.300 0.009 0.000 1.560 56 P CA 0.467 63.571 63.100 0.007 0.000 0.784 56 P CB -0.306 31.398 31.700 0.006 0.000 1.715 57 K N 0.228 120.635 120.400 0.010 0.000 6.739 57 K HA -0.203 4.117 4.320 0.000 0.000 0.734 57 K C 0.359 176.967 176.600 0.013 0.000 2.222 57 K CA 0.527 56.822 56.287 0.012 0.000 1.670 57 K CB -0.446 32.061 32.500 0.011 0.000 1.867 57 K HN 0.385 nan 8.250 nan 0.000 0.308 58 R N 1.221 121.730 120.500 0.015 0.000 2.504 58 R HA 0.006 4.346 4.340 0.000 0.000 0.341 58 R C 1.344 177.654 176.300 0.017 0.000 0.905 58 R CA 0.087 56.196 56.100 0.015 0.000 1.133 58 R CB 0.273 30.582 30.300 0.015 0.000 1.704 58 R HN 0.351 nan 8.270 nan 0.000 0.503 59 V N 2.681 122.606 119.914 0.019 0.000 2.392 59 V HA -0.293 3.827 4.120 0.000 0.000 0.249 59 V C 0.448 176.555 176.094 0.021 0.000 1.059 59 V CA 2.536 64.849 62.300 0.022 0.000 1.051 59 V CB -0.754 31.084 31.823 0.025 0.000 0.658 59 V HN 0.734 nan 8.190 nan 0.000 0.455 60 N N -0.496 118.216 118.700 0.018 0.000 1.424 60 N HA -0.396 4.344 4.740 0.000 0.000 0.101 60 N C 1.137 176.658 175.510 0.019 0.000 0.812 60 N CA 1.788 54.848 53.050 0.017 0.000 0.837 60 N CB -1.377 37.119 38.487 0.015 0.000 0.857 60 N HN 0.463 nan 8.380 nan 0.000 0.705 61 R N 0.920 121.430 120.500 0.017 0.000 2.273 61 R HA -0.208 4.132 4.340 0.000 0.000 0.229 61 R C -1.114 175.199 176.300 0.022 0.000 1.104 61 R CA 2.566 58.677 56.100 0.017 0.000 0.870 61 R CB -2.092 28.218 30.300 0.015 0.000 0.894 61 R HN 0.803 nan 8.270 nan 0.000 0.421 62 P HA 0.016 nan 4.420 nan 0.000 0.244 62 P C 0.411 177.732 177.300 0.033 0.000 1.769 62 P CA 0.379 63.497 63.100 0.029 0.000 1.102 62 P CB 0.255 31.971 31.700 0.026 0.000 1.937 63 L N 2.358 123.603 121.223 0.037 0.000 2.209 63 L HA 0.058 4.398 4.340 0.000 0.000 0.207 63 L C 1.383 178.287 176.870 0.055 0.000 1.094 63 L CA 0.433 55.298 54.840 0.041 0.000 0.790 63 L CB -0.241 41.841 42.059 0.038 0.000 0.932 63 L HN 0.187 nan 8.230 nan 0.000 0.447 64 K N 0.805 121.246 120.400 0.067 0.000 3.264 64 K HA -0.237 4.083 4.320 0.000 0.000 0.267 64 K C 0.862 177.528 176.600 0.110 0.000 0.886 64 K CA 0.389 56.733 56.287 0.095 0.000 0.665 64 K CB -1.428 31.108 32.500 0.060 0.000 1.447 64 K HN 0.613 nan 8.250 nan 0.000 0.464 65 G N -0.429 108.439 108.800 0.113 0.000 2.598 65 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 65 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 65 G C 0.979 175.990 174.900 0.185 0.000 1.131 65 G CA 0.981 46.149 45.100 0.113 0.000 0.785 65 G HN 0.874 nan 8.290 nan 0.000 0.539 66 H N -0.959 118.148 119.070 0.060 0.000 2.365 66 H HA -0.262 4.294 4.556 0.000 0.000 0.279 66 H C 0.320 175.728 175.328 0.133 0.000 1.141 66 H CA 1.054 57.132 56.048 0.050 0.000 1.135 66 H CB -0.282 29.477 29.762 -0.006 0.000 1.356 66 H HN 0.351 nan 8.280 nan 0.000 0.465 67 F N -0.328 119.697 119.950 0.125 0.000 2.377 67 F HA 0.367 4.894 4.527 0.000 0.000 0.328 67 F C 1.596 177.419 175.800 0.039 0.000 1.094 67 F CA -0.765 57.266 58.000 0.052 0.000 1.093 67 F CB 0.804 39.742 39.000 -0.103 0.000 1.214 67 F HN 0.411 nan 8.300 nan 0.000 0.518 68 A N 4.065 126.994 122.820 0.182 0.000 2.895 68 A HA -0.315 4.005 4.320 0.000 0.000 0.224 68 A C 1.231 178.798 177.584 -0.029 0.000 0.994 68 A CA 1.586 53.610 52.037 -0.021 0.000 1.099 68 A CB -0.962 17.911 19.000 -0.212 0.000 0.632 68 A HN 0.802 nan 8.150 nan 0.000 0.494 69 K N 0.678 121.018 120.400 -0.100 0.000 3.477 69 K HA 0.090 4.410 4.320 0.000 0.000 0.279 69 K C 1.350 177.935 176.600 -0.025 0.000 0.686 69 K CA 0.195 56.444 56.287 -0.064 0.000 0.960 69 K CB -0.749 31.696 32.500 -0.090 0.000 1.008 69 K HN 0.556 nan 8.250 nan 0.000 0.368 70 A N 1.282 124.109 122.820 0.012 0.000 1.897 70 A HA 0.003 4.323 4.320 0.000 0.000 0.215 70 A C 1.407 179.002 177.584 0.018 0.000 1.181 70 A CA 0.702 52.759 52.037 0.034 0.000 0.620 70 A CB -0.497 18.543 19.000 0.067 0.000 0.821 70 A HN 0.518 nan 8.150 nan 0.000 0.443 71 G N -0.132 108.675 108.800 0.011 0.000 2.889 71 G HA2 0.177 4.137 3.960 0.000 0.000 0.299 71 G HA3 0.177 4.137 3.960 0.000 0.000 0.299 71 G C 0.411 175.311 174.900 -0.001 0.000 0.318 71 G CA 0.476 45.578 45.100 0.004 0.000 1.186 71 G HN 1.356 nan 8.290 nan 0.000 0.189 72 V N 0.873 120.789 119.914 0.004 0.000 6.104 72 V HA -0.217 3.903 4.120 0.000 0.000 0.260 72 V C 0.987 177.084 176.094 0.004 0.000 0.610 72 V CA 1.250 63.550 62.300 0.001 0.000 0.645 72 V CB -1.909 29.909 31.823 -0.008 0.000 0.494 72 V HN 1.281 nan 8.190 nan 0.000 0.545 73 E N 4.473 124.682 120.200 0.015 0.000 2.598 73 E HA 0.017 4.367 4.350 0.000 0.000 0.273 73 E C -1.470 175.143 176.600 0.022 0.000 1.029 73 E CA -0.156 56.258 56.400 0.023 0.000 0.985 73 E CB 0.475 30.193 29.700 0.029 0.000 0.988 73 E HN 0.578 nan 8.360 nan 0.000 0.460 74 P HA 0.022 nan 4.420 nan 0.000 0.293 74 P C 0.388 177.726 177.300 0.064 0.000 1.300 74 P CA -0.287 62.841 63.100 0.047 0.000 0.792 74 P CB 1.442 33.182 31.700 0.066 0.000 0.925 75 V N 4.066 124.018 119.914 0.063 0.000 2.217 75 V HA -0.232 3.888 4.120 0.000 0.000 0.248 75 V C 1.404 177.544 176.094 0.078 0.000 1.050 75 V CA 1.753 64.091 62.300 0.063 0.000 1.007 75 V CB -1.173 30.687 31.823 0.062 0.000 0.639 75 V HN 0.582 nan 8.190 nan 0.000 0.452 76 R N 0.978 121.548 120.500 0.116 0.000 2.637 76 R HA 0.132 4.472 4.340 0.000 0.000 0.331 76 R C -0.065 176.292 176.300 0.094 0.000 1.166 76 R CA 0.161 56.324 56.100 0.104 0.000 0.993 76 R CB -1.650 28.733 30.300 0.138 0.000 1.012 76 R HN 0.425 nan 8.270 nan 0.000 0.461 77 I N 4.496 125.101 120.570 0.059 0.000 3.229 77 I HA -0.288 3.882 4.170 0.000 0.000 0.341 77 I C 1.147 177.301 176.117 0.060 0.000 1.181 77 I CA 0.536 61.867 61.300 0.052 0.000 1.491 77 I CB -0.143 37.877 38.000 0.033 0.000 1.281 77 I HN 0.452 nan 8.210 nan 0.000 0.524 78 L N 4.171 125.433 121.223 0.066 0.000 2.506 78 L HA 0.386 4.726 4.340 0.000 0.000 0.281 78 L C -0.026 176.878 176.870 0.057 0.000 1.228 78 L CA -0.261 54.623 54.840 0.073 0.000 0.850 78 L CB 0.160 42.260 42.059 0.069 0.000 1.110 78 L HN 0.548 nan 8.230 nan 0.000 0.496 79 R N 1.058 121.595 120.500 0.061 0.000 2.621 79 R HA 0.389 4.729 4.340 0.000 0.000 0.284 79 R C -0.821 175.523 176.300 0.074 0.000 0.998 79 R CA -0.556 55.575 56.100 0.051 0.000 0.895 79 R CB 1.829 32.143 30.300 0.023 0.000 1.195 79 R HN 0.759 nan 8.270 nan 0.000 0.450 80 E N 2.484 122.734 120.200 0.083 0.000 2.391 80 E HA 0.154 4.504 4.350 0.000 0.000 0.255 80 E C 0.393 177.065 176.600 0.119 0.000 1.187 80 E CA -0.150 56.318 56.400 0.113 0.000 0.941 80 E CB 0.728 30.515 29.700 0.145 0.000 1.010 80 E HN 0.342 nan 8.360 nan 0.000 0.458 81 I N 0.552 121.217 120.570 0.158 0.000 4.557 81 I HA 0.109 4.279 4.170 0.000 0.000 0.333 81 I C 0.666 176.893 176.117 0.183 0.000 1.332 81 I CA 0.160 61.560 61.300 0.167 0.000 1.240 81 I CB -0.070 38.078 38.000 0.246 0.000 1.312 81 I HN 0.542 nan 8.210 nan 0.000 0.457 82 R N 1.529 122.146 120.500 0.195 0.000 4.105 82 R HA -0.173 4.167 4.340 0.000 0.000 0.308 82 R C -0.475 175.935 176.300 0.183 0.000 0.241 82 R CA 1.330 57.550 56.100 0.200 0.000 1.034 82 R CB -1.333 29.066 30.300 0.165 0.000 1.102 82 R HN 0.172 nan 8.270 nan 0.000 0.510 83 D N 1.739 122.237 120.400 0.164 0.000 2.821 83 D HA 0.023 4.663 4.640 0.000 0.000 0.224 83 D C 0.200 176.627 176.300 0.213 0.000 1.071 83 D CA 0.722 54.807 54.000 0.142 0.000 1.182 83 D CB -1.184 39.685 40.800 0.115 0.000 1.161 83 D HN 0.231 nan 8.370 nan 0.000 0.449 84 F N 1.541 121.505 119.950 0.022 0.000 2.769 84 F HA 0.158 4.685 4.527 0.000 0.000 0.358 84 F C -0.614 175.185 175.800 -0.002 0.000 1.285 84 F CA -1.081 56.927 58.000 0.012 0.000 1.199 84 F CB 0.537 39.547 39.000 0.016 0.000 1.558 84 F HN -0.247 nan 8.300 nan 0.000 0.583 85 N N 6.290 124.842 118.700 -0.246 0.000 2.408 85 N HA 0.364 5.104 4.740 0.000 0.000 0.257 85 N C -2.619 172.613 175.510 -0.464 0.000 1.064 85 N CA -1.116 51.737 53.050 -0.329 0.000 0.952 85 N CB 1.218 39.615 38.487 -0.150 0.000 1.093 85 N HN 0.379 nan 8.380 nan 0.000 0.490 86 P HA 0.320 nan 4.420 nan 0.000 0.293 86 P C -1.140 176.011 177.300 -0.248 0.000 1.305 86 P CA -0.573 62.236 63.100 -0.484 0.000 0.874 86 P CB 1.130 32.408 31.700 -0.704 0.000 1.288 87 E N 0.065 120.168 120.200 -0.163 0.000 2.292 87 E HA 0.314 4.664 4.350 0.000 0.000 0.265 87 E C 0.671 177.199 176.600 -0.120 0.000 1.093 87 E CA -0.725 55.609 56.400 -0.110 0.000 0.922 87 E CB -0.661 28.995 29.700 -0.073 0.000 1.001 87 E HN 0.572 nan 8.360 nan 0.000 0.444 88 G N 3.749 112.478 108.800 -0.119 0.000 2.382 88 G HA2 -0.056 3.904 3.960 0.000 0.000 0.239 88 G HA3 -0.056 3.904 3.960 0.000 0.000 0.239 88 G C -0.032 174.785 174.900 -0.138 0.000 0.948 88 G CA 0.883 45.901 45.100 -0.137 0.000 0.908 88 G HN 0.997 nan 8.290 nan 0.000 0.415 89 D N -0.380 119.916 120.400 -0.172 0.000 10.607 89 D HA -0.109 4.531 4.640 0.000 0.000 0.316 89 D C 0.444 176.680 176.300 -0.106 0.000 3.080 89 D CA 1.101 55.012 54.000 -0.149 0.000 2.757 89 D CB -0.850 39.878 40.800 -0.120 0.000 1.188 89 D HN 1.094 nan 8.370 nan 0.000 0.920 90 T N 0.789 115.289 114.554 -0.090 0.000 1.538 90 T HA -0.018 4.332 4.350 0.000 0.000 0.606 90 T C 0.223 174.905 174.700 -0.031 0.000 0.993 90 T CA 0.708 62.775 62.100 -0.055 0.000 3.089 90 T CB -0.095 68.742 68.868 -0.051 0.000 1.791 90 T HN 0.526 nan 8.240 nan 0.000 0.388 91 V N 5.098 125.015 119.914 0.006 0.000 2.435 91 V HA 0.639 4.759 4.120 0.000 0.000 0.290 91 V C 0.898 177.004 176.094 0.020 0.000 1.030 91 V CA -0.368 61.959 62.300 0.046 0.000 0.881 91 V CB 1.888 33.801 31.823 0.150 0.000 0.983 91 V HN 1.208 nan 8.190 nan 0.000 0.445 92 T N 1.380 115.929 114.554 -0.008 0.000 2.844 92 T HA 0.490 4.840 4.350 0.000 0.000 0.274 92 T C 1.027 175.696 174.700 -0.051 0.000 0.991 92 T CA -0.323 61.765 62.100 -0.021 0.000 0.983 92 T CB 1.419 70.273 68.868 -0.022 0.000 1.310 92 T HN 0.145 nan 8.240 nan 0.000 0.596 93 V N 0.486 120.389 119.914 -0.019 0.000 2.591 93 V HA -0.030 4.090 4.120 0.000 0.000 0.249 93 V C 2.411 178.489 176.094 -0.026 0.000 1.053 93 V CA 1.382 63.683 62.300 0.002 0.000 1.068 93 V CB -1.262 30.593 31.823 0.054 0.000 0.689 93 V HN 0.885 nan 8.190 nan 0.000 0.462 94 E N 0.159 120.344 120.200 -0.026 0.000 2.501 94 E HA -0.179 4.171 4.350 0.000 0.000 0.203 94 E C 1.858 178.424 176.600 -0.057 0.000 1.072 94 E CA 0.719 57.108 56.400 -0.018 0.000 0.885 94 E CB -0.241 29.452 29.700 -0.011 0.000 0.813 94 E HN 0.521 nan 8.360 nan 0.000 0.556 95 I N 0.185 120.652 120.570 -0.171 0.000 2.394 95 I HA -0.161 4.009 4.170 0.000 0.000 0.251 95 I C 0.564 176.541 176.117 -0.234 0.000 1.136 95 I CA 0.926 62.068 61.300 -0.264 0.000 1.425 95 I CB -0.029 37.687 38.000 -0.473 0.000 1.079 95 I HN -0.066 nan 8.210 nan 0.000 0.425 96 F N 1.038 120.985 119.950 -0.006 0.000 2.399 96 F HA 0.477 5.004 4.527 0.000 0.000 0.334 96 F C 0.473 176.270 175.800 -0.004 0.000 1.097 96 F CA -1.063 56.929 58.000 -0.013 0.000 1.076 96 F CB 0.550 39.536 39.000 -0.022 0.000 1.162 96 F HN -0.243 nan 8.300 nan 0.000 0.495 97 K N 2.904 123.423 120.400 0.199 0.000 2.397 97 K HA 0.385 4.705 4.320 0.000 0.000 0.253 97 K C -2.768 173.877 176.600 0.075 0.000 0.932 97 K CA -2.047 54.304 56.287 0.106 0.000 0.795 97 K CB 1.880 34.423 32.500 0.073 0.000 1.159 97 K HN 0.196 nan 8.250 nan 0.000 0.424 98 P HA -0.203 nan 4.420 nan 0.000 0.255 98 P C 0.618 177.929 177.300 0.018 0.000 1.132 98 P CA 1.601 64.718 63.100 0.028 0.000 0.766 98 P CB 0.118 31.833 31.700 0.025 0.000 0.715 99 G N 2.005 110.807 108.800 0.002 0.000 2.218 99 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 99 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 99 G C 0.127 175.020 174.900 -0.011 0.000 0.994 99 G CA -0.403 44.695 45.100 -0.003 0.000 0.637 99 G HN 0.527 nan 8.290 nan 0.000 0.505 100 E N 0.459 120.652 120.200 -0.012 0.000 2.376 100 E HA 0.588 4.938 4.350 0.000 0.000 0.254 100 E C 0.244 176.799 176.600 -0.075 0.000 1.213 100 E CA -0.425 55.962 56.400 -0.022 0.000 0.945 100 E CB 0.595 30.304 29.700 0.015 0.000 1.057 100 E HN 0.245 nan 8.360 nan 0.000 0.479 101 R N 0.773 121.224 120.500 -0.082 0.000 2.494 101 R HA 0.401 4.741 4.340 0.000 0.000 0.305 101 R C -0.562 175.641 176.300 -0.161 0.000 0.959 101 R CA -0.592 55.443 56.100 -0.108 0.000 0.864 101 R CB 1.415 31.676 30.300 -0.065 0.000 1.159 101 R HN 0.376 nan 8.270 nan 0.000 0.446 102 V N -1.579 118.205 119.914 -0.216 0.000 3.046 102 V HA 0.571 4.691 4.120 0.000 0.000 0.316 102 V C -0.719 175.275 176.094 -0.166 0.000 1.104 102 V CA -1.111 61.032 62.300 -0.262 0.000 1.006 102 V CB 2.628 34.158 31.823 -0.489 0.000 1.058 102 V HN 0.515 nan 8.190 nan 0.000 0.440 103 D N 1.461 121.780 120.400 -0.135 0.000 2.344 103 D HA 0.616 5.256 4.640 0.000 0.000 0.239 103 D C -0.686 175.562 176.300 -0.086 0.000 1.064 103 D CA -0.045 53.902 54.000 -0.088 0.000 0.829 103 D CB 2.024 42.791 40.800 -0.055 0.000 1.129 103 D HN 0.520 nan 8.370 nan 0.000 0.506 104 V N 2.030 121.896 119.914 -0.079 0.000 2.483 104 V HA 0.455 4.575 4.120 0.000 0.000 0.295 104 V C 0.450 176.511 176.094 -0.055 0.000 1.035 104 V CA -0.445 61.813 62.300 -0.070 0.000 0.896 104 V CB 1.980 33.758 31.823 -0.075 0.000 0.986 104 V HN 0.459 nan 8.190 nan 0.000 0.447 105 T N 3.663 118.186 114.554 -0.051 0.000 2.792 105 T HA 0.745 5.095 4.350 0.000 0.000 0.280 105 T C 0.299 174.965 174.700 -0.056 0.000 0.990 105 T CA -0.149 61.922 62.100 -0.048 0.000 0.960 105 T CB 1.534 70.378 68.868 -0.041 0.000 0.939 105 T HN 1.038 nan 8.240 nan 0.000 0.439 106 G N 1.078 109.844 108.800 -0.056 0.000 3.022 106 G HA2 0.625 4.585 3.960 0.000 0.000 0.284 106 G HA3 0.625 4.585 3.960 0.000 0.000 0.284 106 G C -1.158 173.706 174.900 -0.061 0.000 1.375 106 G CA -0.616 44.447 45.100 -0.062 0.000 0.902 106 G HN 0.513 nan 8.290 nan 0.000 0.538 107 T N 1.407 115.923 114.554 -0.063 0.000 2.893 107 T HA 0.482 4.832 4.350 0.000 0.000 0.324 107 T C 0.566 175.222 174.700 -0.073 0.000 1.082 107 T CA -0.193 61.868 62.100 -0.065 0.000 0.983 107 T CB 0.459 69.291 68.868 -0.060 0.000 1.005 107 T HN 0.999 nan 8.240 nan 0.000 0.475 108 S N 3.807 119.455 115.700 -0.087 0.000 2.571 108 S HA -0.003 4.467 4.470 0.000 0.000 0.298 108 S C 0.199 174.729 174.600 -0.117 0.000 1.280 108 S CA -0.232 57.900 58.200 -0.114 0.000 1.052 108 S CB 0.033 63.139 63.200 -0.156 0.000 0.799 108 S HN 0.576 nan 8.310 nan 0.000 0.501 109 K N 2.198 122.527 120.400 -0.118 0.000 2.472 109 K HA 0.169 4.489 4.320 0.000 0.000 0.280 109 K C 0.875 177.397 176.600 -0.129 0.000 1.028 109 K CA 0.490 56.716 56.287 -0.102 0.000 1.045 109 K CB 0.026 32.471 32.500 -0.091 0.000 0.902 109 K HN 0.791 nan 8.250 nan 0.000 0.478 110 G N 2.942 111.697 108.800 -0.075 0.000 2.389 110 G HA2 -0.027 3.933 3.960 0.000 0.000 0.287 110 G HA3 -0.027 3.933 3.960 0.000 0.000 0.287 110 G C 0.343 175.189 174.900 -0.089 0.000 1.126 110 G CA -0.410 44.662 45.100 -0.045 0.000 1.073 110 G HN 0.622 nan 8.290 nan 0.000 0.429 111 R N 2.229 122.649 120.500 -0.132 0.000 2.346 111 R HA 0.216 4.556 4.340 0.000 0.000 0.225 111 R C 1.837 178.093 176.300 -0.074 0.000 0.987 111 R CA 0.662 56.713 56.100 -0.082 0.000 1.106 111 R CB -0.167 30.114 30.300 -0.031 0.000 1.090 111 R HN 0.904 nan 8.270 nan 0.000 0.502 112 G N 1.254 109.940 108.800 -0.190 0.000 2.575 112 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 112 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 112 G C -0.255 174.528 174.900 -0.195 0.000 1.264 112 G CA -0.204 44.754 45.100 -0.237 0.000 0.935 112 G HN 0.413 nan 8.290 nan 0.000 0.568 113 F N 2.808 122.630 119.950 -0.214 0.000 2.679 113 F HA 0.516 5.043 4.527 -0.000 0.000 0.351 113 F C 1.245 176.978 175.800 -0.111 0.000 1.279 113 F CA -0.029 57.882 58.000 -0.148 0.000 1.227 113 F CB -0.606 38.331 39.000 -0.105 0.000 1.623 113 F HN 0.782 nan 8.300 nan 0.000 0.666 114 A N 3.693 126.606 122.820 0.156 0.000 2.440 114 A HA 0.485 4.805 4.320 0.000 0.000 0.251 114 A C 0.690 178.315 177.584 0.068 0.000 1.089 114 A CA 0.144 52.231 52.037 0.083 0.000 0.779 114 A CB 0.098 19.122 19.000 0.039 0.000 1.022 114 A HN 0.758 nan 8.150 nan 0.000 0.492 115 G N 0.162 108.975 108.800 0.021 0.000 2.537 115 G HA2 0.462 4.422 3.960 0.000 0.000 0.273 115 G HA3 0.462 4.422 3.960 0.000 0.000 0.273 115 G C 0.304 175.124 174.900 -0.133 0.000 1.189 115 G CA 0.077 45.168 45.100 -0.015 0.000 0.881 115 G HN 1.431 nan 8.290 nan 0.000 0.535 116 V N 2.845 122.671 119.914 -0.146 0.000 3.139 116 V HA 0.333 4.453 4.120 0.000 0.000 0.307 116 V C 0.958 176.968 176.094 -0.140 0.000 1.095 116 V CA 0.787 62.941 62.300 -0.242 0.000 1.160 116 V CB 0.700 32.315 31.823 -0.346 0.000 1.003 116 V HN 1.329 nan 8.190 nan 0.000 0.489 117 M N 4.230 123.780 119.600 -0.083 0.000 2.812 117 M HA -0.137 4.343 4.480 0.000 0.000 0.187 117 M C 0.181 176.474 176.300 -0.011 0.000 1.037 117 M CA 1.514 56.856 55.300 0.070 0.000 0.675 117 M CB -1.103 31.564 32.600 0.112 0.000 1.329 117 M HN 1.052 nan 8.290 nan 0.000 0.802 118 K N -0.154 120.201 120.400 -0.075 0.000 0.935 118 K HA 0.034 4.354 4.320 0.000 0.000 0.060 118 K C 0.525 176.926 176.600 -0.332 0.000 2.436 118 K CA 0.777 57.001 56.287 -0.105 0.000 0.971 118 K CB -0.604 31.850 32.500 -0.075 0.000 2.719 118 K HN 0.665 nan 8.250 nan 0.000 0.315 119 R N -0.663 119.498 120.500 -0.566 0.000 2.404 119 R HA 0.202 4.542 4.340 0.000 0.000 0.237 119 R C 0.367 176.049 176.300 -1.030 0.000 0.907 119 R CA 0.458 55.808 56.100 -1.250 0.000 1.063 119 R CB 0.369 29.941 30.300 -1.214 0.000 1.134 119 R HN 0.293 nan 8.270 nan 0.000 0.529 120 W N -0.320 120.779 121.300 -0.334 0.000 1.583 120 W HA 0.216 4.876 4.660 -0.000 0.000 0.214 120 W C -0.199 176.351 176.519 0.052 0.000 0.808 120 W CA -0.312 56.929 57.345 -0.174 0.000 0.964 120 W CB 0.649 29.889 29.460 -0.367 0.000 0.909 120 W HN 0.078 nan 8.180 nan 0.000 0.503 121 N N -0.167 118.680 118.700 0.245 0.000 2.776 121 N HA -0.215 4.525 4.740 0.000 0.000 0.250 121 N C -0.338 175.384 175.510 0.354 0.000 1.112 121 N CA 0.506 53.699 53.050 0.239 0.000 0.733 121 N CB -1.770 36.834 38.487 0.195 0.000 1.097 121 N HN -0.073 nan 8.380 nan 0.000 0.558 122 F N 0.741 120.755 119.950 0.105 0.000 2.586 122 F HA 0.224 4.751 4.527 0.000 0.000 0.344 122 F C 1.973 177.809 175.800 0.061 0.000 1.188 122 F CA 0.029 58.077 58.000 0.080 0.000 1.359 122 F CB 0.158 39.214 39.000 0.093 0.000 1.129 122 F HN 0.163 nan 8.300 nan 0.000 0.609 123 A N 1.914 124.820 122.820 0.144 0.000 2.066 123 A HA 0.324 4.644 4.320 0.000 0.000 0.218 123 A C 1.755 179.416 177.584 0.128 0.000 1.157 123 A CA 1.196 53.290 52.037 0.095 0.000 0.670 123 A CB -1.188 17.827 19.000 0.024 0.000 0.804 123 A HN 1.354 nan 8.150 nan 0.000 0.453 124 G N -1.621 107.287 108.800 0.180 0.000 2.543 124 G HA2 0.207 4.167 3.960 0.000 0.000 0.286 124 G HA3 0.207 4.167 3.960 0.000 0.000 0.286 124 G C 0.647 175.639 174.900 0.153 0.000 1.153 124 G CA 0.161 45.370 45.100 0.182 0.000 0.968 124 G HN 1.889 nan 8.290 nan 0.000 0.544 125 G N -0.976 107.919 108.800 0.158 0.000 2.721 125 G HA2 0.726 4.686 3.960 0.000 0.000 0.296 125 G HA3 0.726 4.686 3.960 0.000 0.000 0.296 125 G C -3.319 171.683 174.900 0.170 0.000 1.383 125 G CA -0.022 45.166 45.100 0.147 0.000 0.788 125 G HN 0.699 nan 8.290 nan 0.000 0.500 126 P HA 0.275 nan 4.420 nan 0.000 0.276 126 P C -0.158 177.319 177.300 0.296 0.000 1.264 126 P CA -0.251 62.961 63.100 0.186 0.000 0.769 126 P CB 1.225 33.017 31.700 0.154 0.000 0.840 127 D N 0.552 121.089 120.400 0.230 0.000 2.271 127 D HA -0.110 4.530 4.640 0.000 0.000 0.207 127 D C 0.982 177.454 176.300 0.287 0.000 0.983 127 D CA 1.408 55.528 54.000 0.199 0.000 0.878 127 D CB 0.236 41.065 40.800 0.049 0.000 0.920 127 D HN 0.471 nan 8.370 nan 0.000 0.479 128 S N -3.409 112.409 115.700 0.197 0.000 2.873 128 S HA 0.392 4.862 4.470 0.000 0.000 0.303 128 S C 0.034 174.727 174.600 0.155 0.000 1.222 128 S CA -0.187 58.087 58.200 0.122 0.000 0.923 128 S CB 1.271 64.457 63.200 -0.023 0.000 1.286 128 S HN 0.233 nan 8.310 nan 0.000 0.571 129 H N -0.805 118.286 119.070 0.034 0.000 3.642 129 H HA -0.058 4.498 4.556 0.000 0.000 0.185 129 H C 0.284 175.620 175.328 0.013 0.000 0.992 129 H CA 1.086 57.146 56.048 0.020 0.000 1.216 129 H CB -1.233 28.544 29.762 0.024 0.000 1.055 129 H HN 1.536 nan 8.280 nan 0.000 0.351 130 G N -0.953 107.925 108.800 0.130 0.000 2.318 130 G HA2 0.497 4.457 3.960 0.000 0.000 0.306 130 G HA3 0.497 4.457 3.960 0.000 0.000 0.306 130 G C -0.250 174.672 174.900 0.036 0.000 1.696 130 G CA -0.368 44.772 45.100 0.067 0.000 0.905 130 G HN 0.952 nan 8.290 nan 0.000 0.700 131 A N 1.806 124.644 122.820 0.029 0.000 1.708 131 A HA -0.142 4.178 4.320 0.000 0.000 0.237 131 A C 1.217 178.798 177.584 -0.005 0.000 1.162 131 A CA 1.660 53.714 52.037 0.029 0.000 0.778 131 A CB -1.507 17.492 19.000 -0.002 0.000 1.127 131 A HN 2.405 nan 8.150 nan 0.000 0.305 132 H N -0.472 118.479 119.070 -0.199 0.000 2.601 132 H HA 0.038 4.594 4.556 0.000 0.000 0.289 132 H C 1.298 176.326 175.328 -0.499 0.000 1.102 132 H CA 0.814 56.522 56.048 -0.568 0.000 1.214 132 H CB -0.050 29.487 29.762 -0.376 0.000 1.306 132 H HN 0.740 nan 8.280 nan 0.000 0.635 133 K N 1.192 121.435 120.400 -0.261 0.000 2.097 133 K HA -0.072 4.248 4.320 0.000 0.000 0.206 133 K C 1.080 177.539 176.600 -0.235 0.000 1.049 133 K CA 1.302 57.447 56.287 -0.237 0.000 0.933 133 K CB 0.156 32.573 32.500 -0.138 0.000 0.717 133 K HN 0.539 nan 8.250 nan 0.000 0.442 134 I N -0.646 119.791 120.570 -0.222 0.000 3.137 134 I HA 0.176 4.346 4.170 0.000 0.000 0.343 134 I C 0.577 176.752 176.117 0.096 0.000 1.394 134 I CA -0.281 60.958 61.300 -0.103 0.000 0.952 134 I CB -0.748 37.141 38.000 -0.186 0.000 1.921 134 I HN 0.019 nan 8.210 nan 0.000 0.530 135 H N 3.310 122.466 119.070 0.143 0.000 2.254 135 H HA 0.004 4.560 4.556 0.000 0.000 0.294 135 H C 0.691 176.097 175.328 0.130 0.000 1.071 135 H CA 1.893 58.016 56.048 0.124 0.000 1.228 135 H CB 0.128 29.940 29.762 0.084 0.000 1.358 135 H HN 0.509 nan 8.280 nan 0.000 0.495 136 R N 1.123 121.781 120.500 0.264 0.000 3.351 136 R HA 0.130 4.470 4.340 0.000 0.000 0.296 136 R C -0.153 176.171 176.300 0.040 0.000 1.427 136 R CA -0.129 56.043 56.100 0.121 0.000 1.257 136 R CB 0.194 30.515 30.300 0.035 0.000 1.378 136 R HN 0.357 nan 8.270 nan 0.000 0.610 137 H N 0.952 120.089 119.070 0.112 0.000 2.488 137 H HA 0.123 4.679 4.556 -0.000 0.000 0.347 137 H C -1.260 174.169 175.328 0.167 0.000 1.174 137 H CA -1.797 54.316 56.048 0.108 0.000 1.307 137 H CB 1.844 31.648 29.762 0.070 0.000 1.517 137 H HN -0.014 nan 8.280 nan 0.000 0.554 138 P HA -0.077 nan 4.420 nan 0.000 0.220 138 P C 0.804 178.289 177.300 0.309 0.000 1.148 138 P CA 1.511 64.838 63.100 0.379 0.000 0.803 138 P CB 0.923 32.797 31.700 0.289 0.000 0.782 139 G N -0.038 108.897 108.800 0.226 0.000 2.496 139 G HA2 -0.222 3.738 3.960 0.000 0.000 0.243 139 G HA3 -0.222 3.738 3.960 0.000 0.000 0.243 139 G C -0.218 174.744 174.900 0.104 0.000 1.176 139 G CA 0.052 45.230 45.100 0.130 0.000 0.940 139 G HN 0.564 nan 8.290 nan 0.000 0.573 140 S N -0.036 115.704 115.700 0.066 0.000 2.603 140 S HA 0.597 5.067 4.470 0.000 0.000 0.268 140 S C 1.399 176.042 174.600 0.072 0.000 1.317 140 S CA 0.383 58.613 58.200 0.050 0.000 1.012 140 S CB 0.638 63.851 63.200 0.023 0.000 0.926 140 S HN 1.700 nan 8.310 nan 0.000 0.539 141 I N 0.361 120.964 120.570 0.056 0.000 4.310 141 I HA 0.590 4.760 4.170 0.000 0.000 0.328 141 I C 0.394 176.516 176.117 0.007 0.000 1.406 141 I CA -0.415 60.923 61.300 0.063 0.000 1.174 141 I CB 0.042 38.083 38.000 0.069 0.000 1.279 141 I HN 0.671 nan 8.210 nan 0.000 0.471 142 G N 0.783 109.575 108.800 -0.014 0.000 2.570 142 G HA2 0.353 4.313 3.960 0.000 0.000 0.310 142 G HA3 0.353 4.313 3.960 0.000 0.000 0.310 142 G C -1.300 173.567 174.900 -0.054 0.000 1.266 142 G CA -0.310 44.744 45.100 -0.076 0.000 0.825 142 G HN 0.204 nan 8.290 nan 0.000 0.483 143 N N -1.413 117.239 118.700 -0.081 0.000 2.336 143 N HA 0.496 5.236 4.740 0.000 0.000 0.191 143 N C 0.647 176.133 175.510 -0.040 0.000 1.266 143 N CA -0.592 52.429 53.050 -0.048 0.000 1.082 143 N CB 0.710 39.167 38.487 -0.050 0.000 1.349 143 N HN 0.224 nan 8.380 nan 0.000 0.442 144 R N -0.078 120.396 120.500 -0.043 0.000 3.519 144 R HA 0.295 4.635 4.340 0.000 0.000 0.158 144 R C 0.280 176.559 176.300 -0.035 0.000 0.806 144 R CA -0.505 55.575 56.100 -0.033 0.000 0.586 144 R CB -0.391 29.895 30.300 -0.022 0.000 1.172 144 R HN -0.039 nan 8.270 nan 0.000 0.358 145 K N 1.558 121.943 120.400 -0.025 0.000 2.211 145 K HA -0.043 4.277 4.320 0.000 0.000 0.204 145 K C 0.306 176.890 176.600 -0.026 0.000 1.047 145 K CA 1.374 57.647 56.287 -0.023 0.000 0.935 145 K CB -0.351 32.139 32.500 -0.016 0.000 0.728 145 K HN 0.647 nan 8.250 nan 0.000 0.452 146 T N -1.165 113.373 114.554 -0.027 0.000 2.809 146 T HA 0.317 4.667 4.350 0.000 0.000 0.284 146 T C -1.716 172.960 174.700 -0.041 0.000 0.992 146 T CA -1.652 60.432 62.100 -0.026 0.000 0.957 146 T CB 2.326 71.187 68.868 -0.013 0.000 0.942 146 T HN -0.134 nan 8.240 nan 0.000 0.439 147 P HA 0.136 nan 4.420 nan 0.000 0.229 147 P C 1.118 178.384 177.300 -0.058 0.000 1.160 147 P CA 0.845 63.912 63.100 -0.056 0.000 0.777 147 P CB -0.365 31.286 31.700 -0.082 0.000 0.814 148 G N 1.432 110.189 108.800 -0.071 0.000 2.256 148 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 148 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 148 G C 0.055 174.917 174.900 -0.063 0.000 1.076 148 G CA 0.341 45.407 45.100 -0.057 0.000 0.882 148 G HN 0.769 nan 8.290 nan 0.000 0.497 149 R N -3.032 117.409 120.500 -0.098 0.000 2.835 149 R HA 0.691 5.031 4.340 0.000 0.000 0.271 149 R C -1.626 174.575 176.300 -0.165 0.000 1.013 149 R CA -0.895 55.147 56.100 -0.096 0.000 0.876 149 R CB 0.892 31.150 30.300 -0.071 0.000 1.348 149 R HN 0.458 nan 8.270 nan 0.000 0.453 150 V N 1.645 121.478 119.914 -0.135 0.000 2.487 150 V HA 0.354 4.474 4.120 0.000 0.000 0.298 150 V C -0.826 175.203 176.094 -0.108 0.000 1.028 150 V CA -0.920 61.274 62.300 -0.176 0.000 0.860 150 V CB 1.166 32.947 31.823 -0.070 0.000 0.991 150 V HN 0.553 nan 8.190 nan 0.000 0.427 151 Y N 3.039 123.341 120.300 0.003 0.000 3.036 151 Y HA -0.162 4.388 4.550 0.000 0.000 0.354 151 Y C 1.579 177.479 175.900 0.000 0.000 1.267 151 Y CA 0.551 58.650 58.100 -0.003 0.000 1.606 151 Y CB 0.061 38.514 38.460 -0.012 0.000 1.164 151 Y HN 0.752 nan 8.280 nan 0.000 0.587 152 K N 2.178 122.680 120.400 0.169 0.000 2.281 152 K HA -0.085 4.235 4.320 0.000 0.000 0.203 152 K C 1.574 178.221 176.600 0.079 0.000 1.046 152 K CA 1.594 57.937 56.287 0.093 0.000 0.938 152 K CB -0.234 32.307 32.500 0.068 0.000 0.737 152 K HN 0.861 nan 8.250 nan 0.000 0.458 153 G N -0.102 108.748 108.800 0.084 0.000 3.453 153 G HA2 0.036 3.996 3.960 0.000 0.000 0.263 153 G HA3 0.036 3.996 3.960 0.000 0.000 0.263 153 G C -0.481 174.438 174.900 0.031 0.000 1.060 153 G CA -0.553 44.573 45.100 0.043 0.000 0.793 153 G HN 0.169 nan 8.290 nan 0.000 0.532 154 K N 1.741 122.189 120.400 0.081 0.000 2.600 154 K HA -0.059 4.261 4.320 0.000 0.000 0.280 154 K C 0.358 176.960 176.600 0.004 0.000 0.971 154 K CA 0.580 56.910 56.287 0.071 0.000 1.053 154 K CB 0.322 32.892 32.500 0.118 0.000 0.856 154 K HN 0.018 nan 8.250 nan 0.000 0.495 155 K N 5.659 125.994 120.400 -0.109 0.000 2.310 155 K HA 0.136 4.456 4.320 0.000 0.000 0.290 155 K C 0.018 176.617 176.600 -0.002 0.000 1.077 155 K CA 0.136 56.215 56.287 -0.348 0.000 0.922 155 K CB 0.563 32.432 32.500 -1.052 0.000 1.057 155 K HN 0.557 nan 8.250 nan 0.000 0.479 156 M N 0.762 120.537 119.600 0.292 0.000 2.660 156 M HA 0.530 5.010 4.480 0.000 0.000 0.276 156 M C -0.252 176.154 176.300 0.178 0.000 1.044 156 M CA -1.109 54.302 55.300 0.186 0.000 0.901 156 M CB 1.238 33.918 32.600 0.133 0.000 1.648 156 M HN 0.469 nan 8.290 nan 0.000 0.520 157 A N -0.266 122.597 122.820 0.073 0.000 2.325 157 A HA 0.891 5.211 4.320 0.000 0.000 0.333 157 A C -0.106 177.413 177.584 -0.109 0.000 1.155 157 A CA 0.100 52.143 52.037 0.010 0.000 0.814 157 A CB 1.111 20.201 19.000 0.150 0.000 1.206 157 A HN 0.949 nan 8.150 nan 0.000 0.482 158 G N -0.080 108.510 108.800 -0.349 0.000 2.435 158 G HA2 0.357 4.317 3.960 0.000 0.000 0.228 158 G HA3 0.357 4.317 3.960 0.000 0.000 0.228 158 G C -1.073 173.485 174.900 -0.570 0.000 1.198 158 G CA -0.580 44.043 45.100 -0.796 0.000 0.948 158 G HN 0.939 nan 8.290 nan 0.000 0.487 159 H N -0.119 118.676 119.070 -0.459 0.000 2.790 159 H HA 0.488 5.044 4.556 0.000 0.000 0.358 159 H C -1.453 173.815 175.328 -0.101 0.000 1.103 159 H CA 0.555 56.465 56.048 -0.231 0.000 1.426 159 H CB 0.669 30.328 29.762 -0.172 0.000 1.424 159 H HN 0.533 nan 8.280 nan 0.000 0.599 160 Y N 3.183 123.557 120.300 0.124 0.000 2.323 160 Y HA 0.397 4.947 4.550 -0.000 0.000 0.322 160 Y C -0.279 175.655 175.900 0.056 0.000 1.133 160 Y CA 0.375 58.468 58.100 -0.012 0.000 1.093 160 Y CB 0.603 38.949 38.460 -0.190 0.000 1.203 160 Y HN 1.038 nan 8.280 nan 0.000 0.427 161 G N 2.771 111.457 108.800 -0.191 0.000 2.498 161 G HA2 0.366 4.326 3.960 0.000 0.000 0.651 161 G HA3 0.366 4.326 3.960 0.000 0.000 0.651 161 G C 0.110 174.978 174.900 -0.053 0.000 1.284 161 G CA -0.203 44.734 45.100 -0.271 0.000 0.950 161 G HN 2.046 nan 8.290 nan 0.000 0.511 162 A N -0.790 121.990 122.820 -0.067 0.000 2.745 162 A HA 0.166 4.486 4.320 0.000 0.000 0.296 162 A C 0.589 178.119 177.584 -0.091 0.000 1.500 162 A CA 3.278 55.292 52.037 -0.038 0.000 0.766 162 A CB -1.955 17.080 19.000 0.058 0.000 1.030 162 A HN 2.259 nan 8.150 nan 0.000 0.489 163 E N -1.160 118.980 120.200 -0.101 0.000 2.392 163 E HA 0.659 5.009 4.350 0.000 0.000 0.269 163 E C -0.036 176.519 176.600 -0.075 0.000 0.924 163 E CA -1.390 54.952 56.400 -0.098 0.000 0.784 163 E CB 1.070 30.712 29.700 -0.096 0.000 1.292 163 E HN 0.429 nan 8.360 nan 0.000 0.447 164 R N 1.390 121.852 120.500 -0.063 0.000 2.421 164 R HA 0.205 4.545 4.340 0.000 0.000 0.305 164 R C -1.218 175.056 176.300 -0.044 0.000 1.039 164 R CA -0.049 56.021 56.100 -0.050 0.000 1.003 164 R CB 0.385 30.660 30.300 -0.042 0.000 0.959 164 R HN 0.401 nan 8.270 nan 0.000 0.427 165 V N 4.480 124.367 119.914 -0.046 0.000 2.482 165 V HA 0.203 4.323 4.120 0.000 0.000 0.295 165 V C -0.459 175.613 176.094 -0.036 0.000 1.026 165 V CA -0.656 61.620 62.300 -0.039 0.000 0.856 165 V CB 2.112 33.906 31.823 -0.049 0.000 1.001 165 V HN 0.788 nan 8.190 nan 0.000 0.424 166 T N 4.277 118.814 114.554 -0.028 0.000 3.042 166 T HA 0.271 4.621 4.350 0.000 0.000 0.356 166 T C -0.144 174.540 174.700 -0.027 0.000 1.233 166 T CA -0.119 61.964 62.100 -0.030 0.000 1.038 166 T CB 1.114 69.967 68.868 -0.025 0.000 1.089 166 T HN 0.485 nan 8.240 nan 0.000 0.531 167 V N 5.798 125.692 119.914 -0.033 0.000 2.637 167 V HA 0.414 4.534 4.120 0.000 0.000 0.296 167 V C 0.045 176.117 176.094 -0.037 0.000 1.046 167 V CA -0.078 62.203 62.300 -0.031 0.000 1.066 167 V CB 0.381 32.184 31.823 -0.034 0.000 0.968 167 V HN 0.765 nan 8.190 nan 0.000 0.483 168 M N 4.755 124.336 119.600 -0.031 0.000 2.613 168 M HA 0.381 4.861 4.480 0.000 0.000 0.301 168 M C 0.612 176.887 176.300 -0.042 0.000 1.205 168 M CA -0.623 54.655 55.300 -0.036 0.000 0.950 168 M CB 0.922 33.507 32.600 -0.025 0.000 1.585 168 M HN 0.850 nan 8.290 nan 0.000 0.490 169 N N 1.450 120.121 118.700 -0.048 0.000 2.652 169 N HA -0.184 4.556 4.740 0.000 0.000 0.281 169 N C -2.046 173.428 175.510 -0.060 0.000 1.084 169 N CA 0.189 53.207 53.050 -0.053 0.000 0.775 169 N CB -0.645 37.821 38.487 -0.036 0.000 0.923 169 N HN 0.398 nan 8.380 nan 0.000 0.558 170 L N 0.794 121.968 121.223 -0.083 0.000 2.352 170 L HA 0.436 4.776 4.340 0.000 0.000 0.269 170 L C 0.805 177.618 176.870 -0.094 0.000 1.034 170 L CA -0.370 54.420 54.840 -0.082 0.000 0.806 170 L CB 1.386 43.391 42.059 -0.090 0.000 1.244 170 L HN 0.286 nan 8.230 nan 0.000 0.447 171 E N 1.022 121.177 120.200 -0.075 0.000 2.200 171 E HA 0.239 4.589 4.350 0.000 0.000 0.283 171 E C -1.209 175.343 176.600 -0.079 0.000 1.015 171 E CA -0.660 55.698 56.400 -0.070 0.000 0.819 171 E CB 1.295 30.968 29.700 -0.045 0.000 1.081 171 E HN 0.341 nan 8.360 nan 0.000 0.397 172 V N 6.566 126.425 119.914 -0.091 0.000 2.364 172 V HA -0.047 4.073 4.120 0.000 0.000 0.252 172 V C 1.480 177.549 176.094 -0.042 0.000 1.075 172 V CA -0.015 62.234 62.300 -0.085 0.000 1.033 172 V CB 0.450 32.217 31.823 -0.094 0.000 1.116 172 V HN 0.673 nan 8.190 nan 0.000 0.488 173 V N 2.805 122.696 119.914 -0.038 0.000 2.392 173 V HA -0.118 4.002 4.120 0.000 0.000 0.249 173 V C 0.842 176.931 176.094 -0.010 0.000 1.059 173 V CA 2.136 64.422 62.300 -0.023 0.000 1.051 173 V CB -0.373 31.433 31.823 -0.029 0.000 0.658 173 V HN 1.045 nan 8.190 nan 0.000 0.455 174 D N -3.272 117.126 120.400 -0.005 0.000 2.807 174 D HA 0.289 4.929 4.640 0.000 0.000 0.279 174 D C -1.752 174.562 176.300 0.024 0.000 1.247 174 D CA -0.183 53.823 54.000 0.011 0.000 0.749 174 D CB 2.081 42.886 40.800 0.008 0.000 1.264 174 D HN -0.170 nan 8.370 nan 0.000 0.421 175 V N 2.153 122.088 119.914 0.035 0.000 2.569 175 V HA 0.551 4.671 4.120 0.000 0.000 0.301 175 V C -1.013 175.104 176.094 0.039 0.000 1.044 175 V CA -0.560 61.771 62.300 0.051 0.000 0.874 175 V CB 1.470 33.341 31.823 0.079 0.000 1.002 175 V HN 0.453 nan 8.190 nan 0.000 0.424 176 I N 10.477 131.069 120.570 0.036 0.000 2.377 176 I HA 0.407 4.577 4.170 0.000 0.000 0.282 176 I C -1.206 174.927 176.117 0.026 0.000 1.091 176 I CA -2.161 59.154 61.300 0.027 0.000 1.207 176 I CB 1.563 39.575 38.000 0.021 0.000 1.429 176 I HN 0.472 nan 8.210 nan 0.000 0.491 177 P HA -0.220 nan 4.420 nan 0.000 0.218 177 P C 1.074 178.379 177.300 0.009 0.000 1.148 177 P CA 1.360 64.471 63.100 0.018 0.000 0.822 177 P CB 0.248 31.957 31.700 0.014 0.000 0.784 178 E N 0.710 120.915 120.200 0.008 0.000 2.118 178 E HA -0.215 4.135 4.350 0.000 0.000 0.195 178 E C 1.782 178.383 176.600 0.001 0.000 0.992 178 E CA 1.230 57.632 56.400 0.003 0.000 0.804 178 E CB -0.590 29.112 29.700 0.004 0.000 0.741 178 E HN 0.165 nan 8.360 nan 0.000 0.458 179 E N -0.398 119.805 120.200 0.006 0.000 2.489 179 E HA 0.077 4.427 4.350 0.000 0.000 0.204 179 E C -0.253 176.352 176.600 0.008 0.000 1.006 179 E CA 0.148 56.551 56.400 0.005 0.000 0.936 179 E CB 0.522 30.227 29.700 0.008 0.000 1.002 179 E HN 0.223 nan 8.360 nan 0.000 0.488 180 N N -0.367 118.341 118.700 0.014 0.000 2.901 180 N HA -0.166 4.574 4.740 0.000 0.000 0.248 180 N C -1.072 174.466 175.510 0.047 0.000 1.044 180 N CA 0.356 53.421 53.050 0.026 0.000 0.847 180 N CB -1.179 37.313 38.487 0.009 0.000 1.127 180 N HN 0.098 nan 8.380 nan 0.000 0.562 181 L N 0.910 122.157 121.223 0.040 0.000 2.418 181 L HA 0.551 4.891 4.340 0.000 0.000 0.265 181 L C 0.305 177.206 176.870 0.052 0.000 1.143 181 L CA -0.094 54.772 54.840 0.044 0.000 0.809 181 L CB 0.739 42.815 42.059 0.028 0.000 1.124 181 L HN 0.192 nan 8.230 nan 0.000 0.456 182 L N 3.471 124.723 121.223 0.049 0.000 2.541 182 L HA 0.493 4.833 4.340 0.000 0.000 0.266 182 L C -1.437 175.443 176.870 0.017 0.000 0.966 182 L CA -0.509 54.361 54.840 0.049 0.000 0.871 182 L CB 1.343 43.453 42.059 0.085 0.000 1.232 182 L HN 0.267 nan 8.230 nan 0.000 0.408 183 L N 5.553 126.778 121.223 0.004 0.000 2.312 183 L HA 0.832 5.172 4.340 0.000 0.000 0.281 183 L C -0.013 176.836 176.870 -0.034 0.000 1.070 183 L CA -0.130 54.701 54.840 -0.016 0.000 0.805 183 L CB 1.727 43.777 42.059 -0.016 0.000 1.174 183 L HN 0.467 nan 8.230 nan 0.000 0.434 184 V N 0.870 120.757 119.914 -0.044 0.000 3.182 184 V HA 0.450 4.570 4.120 0.000 0.000 0.308 184 V C 0.064 176.125 176.094 -0.054 0.000 1.240 184 V CA -1.294 60.970 62.300 -0.060 0.000 1.063 184 V CB 1.848 33.624 31.823 -0.077 0.000 1.076 184 V HN 0.396 nan 8.190 nan 0.000 0.446 185 K N 1.962 122.329 120.400 -0.056 0.000 2.978 185 K HA 0.208 4.528 4.320 0.000 0.000 0.261 185 K C 1.329 177.902 176.600 -0.045 0.000 1.181 185 K CA 0.901 57.160 56.287 -0.048 0.000 1.164 185 K CB -0.843 31.630 32.500 -0.045 0.000 1.331 185 K HN 1.112 nan 8.250 nan 0.000 0.266 186 G N 2.236 111.009 108.800 -0.045 0.000 3.773 186 G HA2 -0.450 3.510 3.960 0.000 0.000 0.355 186 G HA3 -0.450 3.510 3.960 0.000 0.000 0.355 186 G C 0.434 175.311 174.900 -0.039 0.000 1.323 186 G CA 0.578 45.653 45.100 -0.041 0.000 1.103 186 G HN 0.701 nan 8.290 nan 0.000 0.716 187 A N 0.342 123.140 122.820 -0.035 0.000 2.544 187 A HA 0.453 4.773 4.320 0.000 0.000 0.286 187 A C 0.233 177.794 177.584 -0.038 0.000 1.274 187 A CA 1.383 53.401 52.037 -0.033 0.000 0.943 187 A CB -0.327 18.657 19.000 -0.027 0.000 1.032 187 A HN 2.029 nan 8.150 nan 0.000 0.560 188 V N 5.637 125.527 119.914 -0.040 0.000 2.668 188 V HA 0.513 4.633 4.120 0.000 0.000 0.304 188 V C -2.451 173.616 176.094 -0.046 0.000 1.071 188 V CA -1.951 60.322 62.300 -0.045 0.000 0.894 188 V CB 2.089 33.883 31.823 -0.048 0.000 1.008 188 V HN 0.722 nan 8.190 nan 0.000 0.425 189 P HA 0.129 nan 4.420 nan 0.000 0.278 189 P C 0.595 177.862 177.300 -0.056 0.000 1.271 189 P CA 1.973 65.040 63.100 -0.055 0.000 0.860 189 P CB 0.084 31.750 31.700 -0.056 0.000 0.864 190 G N -0.013 108.750 108.800 -0.062 0.000 2.681 190 G HA2 -0.169 3.791 3.960 0.000 0.000 0.320 190 G HA3 -0.169 3.791 3.960 0.000 0.000 0.320 190 G C -2.566 172.304 174.900 -0.049 0.000 1.339 190 G CA -0.269 44.796 45.100 -0.059 0.000 0.916 190 G HN 0.628 nan 8.290 nan 0.000 0.559 191 P HA 0.283 nan 4.420 nan 0.000 0.286 191 P C -0.242 177.041 177.300 -0.028 0.000 1.292 191 P CA -0.922 62.158 63.100 -0.034 0.000 0.842 191 P CB 0.981 32.662 31.700 -0.031 0.000 1.207 192 N N -1.148 117.539 118.700 -0.021 0.000 2.415 192 N HA 0.282 5.022 4.740 0.000 0.000 0.248 192 N C 1.036 176.541 175.510 -0.008 0.000 1.271 192 N CA 0.421 53.463 53.050 -0.014 0.000 0.913 192 N CB -0.262 38.219 38.487 -0.010 0.000 1.129 192 N HN 0.763 nan 8.380 nan 0.000 0.444 193 G N -0.424 108.376 108.800 0.001 0.000 2.168 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 193 G C 0.294 175.195 174.900 0.001 0.000 0.997 193 G CA 0.233 45.339 45.100 0.010 0.000 0.708 193 G HN 0.852 nan 8.290 nan 0.000 0.520 194 G N -1.208 107.582 108.800 -0.016 0.000 2.489 194 G HA2 0.733 4.693 3.960 0.000 0.000 0.327 194 G HA3 0.733 4.693 3.960 0.000 0.000 0.327 194 G C -0.315 174.548 174.900 -0.061 0.000 1.189 194 G CA -0.561 44.519 45.100 -0.033 0.000 0.962 194 G HN 0.988 nan 8.290 nan 0.000 0.486 195 L N 1.524 122.695 121.223 -0.087 0.000 2.367 195 L HA 0.615 4.955 4.340 0.000 0.000 0.275 195 L C 0.379 177.166 176.870 -0.139 0.000 1.129 195 L CA -0.102 54.646 54.840 -0.154 0.000 0.839 195 L CB 1.096 43.055 42.059 -0.165 0.000 1.133 195 L HN 0.552 nan 8.230 nan 0.000 0.453 196 V N 3.677 123.488 119.914 -0.171 0.000 3.158 196 V HA 0.711 4.831 4.120 0.000 0.000 0.311 196 V C -0.766 175.246 176.094 -0.136 0.000 1.181 196 V CA -0.801 61.426 62.300 -0.123 0.000 1.054 196 V CB 1.852 33.623 31.823 -0.087 0.000 1.085 196 V HN 0.953 nan 8.190 nan 0.000 0.446 197 I N 0.820 121.340 120.570 -0.084 0.000 2.667 197 I HA 0.697 4.867 4.170 0.000 0.000 0.288 197 I C -1.734 174.368 176.117 -0.026 0.000 1.267 197 I CA -0.526 60.739 61.300 -0.057 0.000 1.055 197 I CB 1.988 39.955 38.000 -0.055 0.000 1.294 197 I HN 0.595 nan 8.210 nan 0.000 0.429 198 V N 7.358 127.283 119.914 0.019 0.000 2.630 198 V HA 0.704 4.824 4.120 0.000 0.000 0.305 198 V C 0.121 176.273 176.094 0.097 0.000 1.046 198 V CA -0.471 61.844 62.300 0.026 0.000 0.934 198 V CB 1.884 33.732 31.823 0.043 0.000 1.003 198 V HN 0.824 nan 8.190 nan 0.000 0.451 199 R N 1.181 121.696 120.500 0.025 0.000 2.795 199 R HA 0.442 4.782 4.340 0.000 0.000 0.268 199 R C -1.059 175.245 176.300 0.007 0.000 1.041 199 R CA -1.022 55.115 56.100 0.062 0.000 0.927 199 R CB 1.397 31.697 30.300 0.001 0.000 1.235 199 R HN 0.792 nan 8.270 nan 0.000 0.463 200 E N 0.987 121.222 120.200 0.058 0.000 2.392 200 E HA 0.066 4.416 4.350 0.000 0.000 0.259 200 E C -0.453 176.136 176.600 -0.018 0.000 1.108 200 E CA -0.013 56.408 56.400 0.034 0.000 0.916 200 E CB 0.961 30.697 29.700 0.060 0.000 0.989 200 E HN 0.447 nan 8.360 nan 0.000 0.432 201 T N 0.286 114.821 114.554 -0.032 0.000 2.973 201 T HA 0.413 4.763 4.350 0.000 0.000 0.308 201 T C -0.661 174.032 174.700 -0.012 0.000 1.177 201 T CA -0.450 61.630 62.100 -0.033 0.000 0.938 201 T CB 0.287 69.127 68.868 -0.046 0.000 1.791 201 T HN 0.384 nan 8.240 nan 0.000 0.581 202 K N 0.510 120.902 120.400 -0.012 0.000 2.832 202 K HA 0.305 4.625 4.320 0.000 0.000 0.243 202 K C -0.243 176.354 176.600 -0.005 0.000 1.117 202 K CA -0.363 55.922 56.287 -0.003 0.000 1.068 202 K CB 0.946 33.446 32.500 -0.001 0.000 1.286 202 K HN 0.538 nan 8.250 nan 0.000 0.553 203 K N -1.029 119.369 120.400 -0.004 0.000 2.511 203 K HA 0.449 4.769 4.320 0.000 0.000 0.206 203 K C 1.019 177.620 176.600 0.000 0.000 1.333 203 K CA 0.255 56.540 56.287 -0.004 0.000 0.957 203 K CB 0.841 33.336 32.500 -0.008 0.000 1.172 203 K HN 0.179 nan 8.250 nan 0.000 0.547 204 A N 0.738 123.560 122.820 0.003 0.000 1.878 204 A HA 0.823 5.143 4.320 0.000 0.000 0.201 204 A C 0.330 177.920 177.584 0.010 0.000 1.831 204 A CA 0.569 52.610 52.037 0.007 0.000 1.050 204 A CB 0.500 19.505 19.000 0.007 0.000 1.063 204 A HN 0.452 nan 8.150 nan 0.000 0.588 205 A N 0.000 122.828 122.820 0.013 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486