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 1vjn_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKITWFGHA CFALEXEGKT IVTDPFDXXX XXPIPNVTAD VVTESHQHXX DATA SEQUENCE XNAHHLVKGN FRVIDRPGAY TVNGVKIKGV ETFHDXXXXX XXGKNIVFVF DATA SEQUENCE EGEGIKVCHL GDLGHVLTPA QVEEIGEIDV LLVPVGGTYT IGPKEAKEVA DATA SEQUENCE DLLNAKVIIP XHYKTKYLKF NLLPVDDFLK LFDSYERVGN ILELFEKPKE DATA SEQUENCE RKVVVXEVQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.261 175.328 -0.111 0.000 0.993 0 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 0 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 3 I N 2.938 123.469 120.570 -0.065 0.000 2.433 3 I HA 0.365 4.547 4.170 0.020 0.000 0.292 3 I C -0.591 175.560 176.117 0.057 0.000 1.001 3 I CA -0.660 60.651 61.300 0.019 0.000 1.119 3 I CB 2.367 40.379 38.000 0.021 0.000 1.289 3 I HN 0.504 nan 8.210 nan 0.000 0.438 4 T N 4.573 119.174 114.554 0.078 0.000 2.812 4 T HA 0.258 4.620 4.350 0.020 0.000 0.282 4 T C -1.288 173.367 174.700 -0.075 0.000 0.990 4 T CA -0.380 61.674 62.100 -0.076 0.000 0.960 4 T CB 1.006 69.719 68.868 -0.258 0.000 0.948 4 T HN 0.394 nan 8.240 nan 0.000 0.438 5 W N 4.024 125.091 121.300 -0.389 0.000 2.390 5 W HA 0.544 5.215 4.660 0.018 0.000 0.312 5 W C -0.911 175.220 176.519 -0.645 0.000 1.123 5 W CA -1.774 55.239 57.345 -0.554 0.000 1.202 5 W CB 0.310 29.524 29.460 -0.409 0.000 1.251 5 W HN 0.678 nan 8.180 nan 0.000 0.511 6 F N 3.834 123.531 119.950 -0.421 0.000 2.678 6 F HA 0.455 4.993 4.527 0.019 0.000 0.305 6 F C 1.346 176.853 175.800 -0.488 0.000 1.090 6 F CA 0.512 58.286 58.000 -0.376 0.000 1.272 6 F CB -0.118 38.750 39.000 -0.221 0.000 1.060 6 F HN 0.576 nan 8.300 nan 0.000 0.576 7 G N -0.673 107.463 108.800 -1.106 0.000 2.555 7 G HA2 0.034 4.006 3.960 0.020 0.000 0.686 7 G HA3 0.034 4.006 3.960 0.020 0.000 0.686 7 G C -0.289 174.522 174.900 -0.148 0.000 1.275 7 G CA -0.652 43.835 45.100 -1.022 0.000 0.871 7 G HN 0.235 nan 8.290 nan 0.000 0.603 8 H N -1.307 117.707 119.070 -0.093 0.000 1.452 8 H HA -0.236 4.332 4.556 0.019 0.000 0.090 8 H C 1.916 177.345 175.328 0.168 0.000 0.910 8 H CA 2.293 58.337 56.048 -0.007 0.000 1.901 8 H CB -1.480 28.207 29.762 -0.124 0.000 2.257 8 H HN 2.062 nan 8.280 nan 0.000 0.961 9 A N 0.521 123.566 122.820 0.376 0.000 2.535 9 A HA 0.343 4.674 4.320 0.020 0.000 0.273 9 A C 0.695 178.684 177.584 0.674 0.000 1.267 9 A CA 0.533 52.866 52.037 0.494 0.000 0.940 9 A CB 0.120 19.438 19.000 0.530 0.000 1.101 9 A HN 0.502 nan 8.150 nan 0.000 0.521 10 C N 1.055 120.618 119.300 0.439 0.000 2.256 10 C HA 0.725 5.197 4.460 0.020 0.000 0.333 10 C C -0.935 174.178 174.990 0.204 0.000 1.183 10 C CA -0.587 58.624 59.018 0.323 0.000 1.692 10 C CB -2.069 25.790 27.740 0.199 0.000 2.274 10 C HN 0.372 nan 8.230 nan 0.000 0.509 11 F N 3.976 124.149 119.950 0.372 0.000 2.532 11 F HA 0.638 5.177 4.527 0.019 0.000 0.321 11 F C 0.480 176.402 175.800 0.202 0.000 1.089 11 F CA -0.557 57.636 58.000 0.322 0.000 0.926 11 F CB 1.544 40.676 39.000 0.220 0.000 1.168 11 F HN 0.669 nan 8.300 nan 0.000 0.459 12 A N 4.045 127.107 122.820 0.404 0.000 2.260 12 A HA 0.782 5.114 4.320 0.020 0.000 0.314 12 A C -1.011 176.636 177.584 0.105 0.000 1.257 12 A CA -0.554 51.612 52.037 0.215 0.000 0.871 12 A CB 0.209 19.385 19.000 0.293 0.000 1.166 12 A HN 0.770 nan 8.150 nan 0.000 0.522 13 L N 2.928 124.133 121.223 -0.031 0.000 2.287 13 L HA 0.471 4.822 4.340 0.020 0.000 0.287 13 L C 0.221 177.033 176.870 -0.097 0.000 1.022 13 L CA -0.247 54.532 54.840 -0.103 0.000 0.814 13 L CB 1.269 43.175 42.059 -0.254 0.000 1.217 13 L HN 0.788 nan 8.230 nan 0.000 0.420 17 G N 1.740 110.558 108.800 0.030 0.000 2.203 17 G HA2 -0.308 3.664 3.960 0.020 0.000 0.263 17 G HA3 -0.308 3.664 3.960 0.020 0.000 0.263 17 G C 0.217 175.127 174.900 0.016 0.000 1.012 17 G CA 1.069 46.183 45.100 0.024 0.000 0.749 17 G HN 0.019 nan 8.290 nan 0.000 0.512 18 K N -0.603 119.804 120.400 0.010 0.000 2.400 18 K HA 0.791 5.123 4.320 0.020 0.000 0.246 18 K C -0.419 176.170 176.600 -0.018 0.000 0.995 18 K CA -0.535 55.752 56.287 -0.000 0.000 0.840 18 K CB 1.753 34.254 32.500 0.002 0.000 1.293 18 K HN 0.053 nan 8.250 nan 0.000 0.445 19 T N 1.312 115.847 114.554 -0.032 0.000 2.841 19 T HA 0.584 4.946 4.350 0.020 0.000 0.285 19 T C -0.177 174.461 174.700 -0.103 0.000 0.991 19 T CA -0.529 61.537 62.100 -0.057 0.000 0.966 19 T CB 0.840 69.689 68.868 -0.033 0.000 0.962 19 T HN 0.304 nan 8.240 nan 0.000 0.438 20 I N 2.823 123.293 120.570 -0.167 0.000 2.404 20 I HA 0.530 4.712 4.170 0.020 0.000 0.293 20 I C -0.541 175.434 176.117 -0.237 0.000 0.992 20 I CA -1.014 60.132 61.300 -0.258 0.000 1.149 20 I CB 1.914 39.635 38.000 -0.464 0.000 1.315 20 I HN 0.256 nan 8.210 nan 0.000 0.446 21 V N 4.325 124.088 119.914 -0.251 0.000 2.384 21 V HA 0.390 4.522 4.120 0.020 0.000 0.287 21 V C 0.236 176.204 176.094 -0.210 0.000 1.020 21 V CA -0.625 61.553 62.300 -0.204 0.000 0.850 21 V CB 1.708 33.365 31.823 -0.276 0.000 0.987 21 V HN 0.845 nan 8.190 nan 0.000 0.436 22 T N 0.309 114.809 114.554 -0.089 0.000 2.882 22 T HA 0.411 4.773 4.350 0.020 0.000 0.287 22 T C -0.122 174.564 174.700 -0.024 0.000 0.992 22 T CA -0.518 61.521 62.100 -0.101 0.000 1.076 22 T CB 0.953 69.757 68.868 -0.106 0.000 0.961 22 T HN 0.662 nan 8.240 nan 0.000 0.490 23 D N 2.053 122.418 120.400 -0.059 0.000 2.802 23 D HA -0.094 4.558 4.640 0.020 0.000 0.229 23 D C -2.251 174.078 176.300 0.048 0.000 1.203 23 D CA 0.479 54.498 54.000 0.030 0.000 0.712 23 D CB -0.889 40.015 40.800 0.173 0.000 0.973 23 D HN 0.522 nan 8.370 nan 0.000 0.407 24 P HA 0.385 nan 4.420 nan 0.000 0.274 24 P C -0.126 177.096 177.300 -0.129 0.000 1.246 24 P CA -0.370 62.586 63.100 -0.241 0.000 0.795 24 P CB 0.568 32.080 31.700 -0.314 0.000 1.006 25 F N -1.732 118.168 119.950 -0.082 0.000 2.726 25 F HA 0.717 5.257 4.527 0.021 0.000 0.324 25 F C -0.776 174.971 175.800 -0.089 0.000 1.140 25 F CA -1.176 56.775 58.000 -0.081 0.000 0.964 25 F CB 0.313 39.253 39.000 -0.100 0.000 1.399 25 F HN 0.047 nan 8.300 nan 0.000 0.491 33 I N 2.315 122.896 120.570 0.018 0.000 2.821 33 I HA 0.285 4.467 4.170 0.020 0.000 0.294 33 I C -1.622 174.350 176.117 -0.242 0.000 1.210 33 I CA -0.954 60.274 61.300 -0.121 0.000 1.430 33 I CB -1.104 36.823 38.000 -0.122 0.000 1.356 33 I HN 0.233 nan 8.210 nan 0.000 0.563 34 P HA 0.103 nan 4.420 nan 0.000 0.258 34 P C -0.406 176.557 177.300 -0.562 0.000 1.187 34 P CA 0.161 62.722 63.100 -0.897 0.000 0.767 34 P CB 0.234 31.161 31.700 -1.289 0.000 0.770 35 N N 3.657 122.144 118.700 -0.356 0.000 2.949 35 N HA 0.313 5.065 4.740 0.020 0.000 0.243 35 N C -1.370 174.052 175.510 -0.146 0.000 1.113 35 N CA -0.141 52.797 53.050 -0.186 0.000 0.980 35 N CB 0.114 38.557 38.487 -0.074 0.000 1.256 35 N HN 0.022 nan 8.380 nan 0.000 0.508 36 V N 0.929 120.726 119.914 -0.194 0.000 3.012 36 V HA 0.362 4.494 4.120 0.020 0.000 0.307 36 V C -0.316 175.720 176.094 -0.097 0.000 1.166 36 V CA -0.723 61.503 62.300 -0.124 0.000 0.974 36 V CB 2.429 34.159 31.823 -0.155 0.000 1.040 36 V HN 0.324 nan 8.190 nan 0.000 0.428 37 T N 4.200 118.730 114.554 -0.040 0.000 2.738 37 T HA 0.681 5.043 4.350 0.020 0.000 0.298 37 T C -0.006 174.693 174.700 -0.002 0.000 0.962 37 T CA 0.055 62.152 62.100 -0.005 0.000 0.972 37 T CB 0.950 69.823 68.868 0.009 0.000 0.928 37 T HN 0.931 nan 8.240 nan 0.000 0.474 38 A N 2.779 125.613 122.820 0.022 0.000 2.325 38 A HA 0.602 4.933 4.320 0.020 0.000 0.333 38 A C 0.710 178.349 177.584 0.091 0.000 1.155 38 A CA -0.717 51.310 52.037 -0.017 0.000 0.814 38 A CB 0.856 19.731 19.000 -0.208 0.000 1.206 38 A HN 0.738 nan 8.150 nan 0.000 0.482 39 D N -0.010 120.410 120.400 0.033 0.000 2.262 39 D HA 0.125 4.777 4.640 0.020 0.000 0.212 39 D C 0.058 176.394 176.300 0.060 0.000 0.964 39 D CA 1.375 55.408 54.000 0.055 0.000 0.875 39 D CB 0.464 41.274 40.800 0.016 0.000 0.996 39 D HN 0.247 nan 8.370 nan 0.000 0.497 40 V N 1.283 121.179 119.914 -0.030 0.000 2.789 40 V HA 0.364 4.495 4.120 0.020 0.000 0.311 40 V C -0.273 175.669 176.094 -0.254 0.000 1.073 40 V CA -0.849 61.395 62.300 -0.092 0.000 0.921 40 V CB 2.964 34.732 31.823 -0.091 0.000 1.009 40 V HN -0.253 nan 8.190 nan 0.000 0.426 41 V N 3.025 122.739 119.914 -0.333 0.000 2.487 41 V HA 0.633 4.765 4.120 0.020 0.000 0.298 41 V C 0.210 176.074 176.094 -0.384 0.000 1.028 41 V CA -0.370 61.655 62.300 -0.459 0.000 0.860 41 V CB 2.195 33.565 31.823 -0.755 0.000 0.991 41 V HN 1.071 nan 8.190 nan 0.000 0.427 42 T N 1.425 115.744 114.554 -0.392 0.000 2.925 42 T HA 0.735 5.097 4.350 0.020 0.000 0.285 42 T C -0.766 173.759 174.700 -0.291 0.000 1.021 42 T CA -0.821 60.959 62.100 -0.535 0.000 1.042 42 T CB 2.192 70.487 68.868 -0.955 0.000 1.037 42 T HN 0.540 nan 8.240 nan 0.000 0.481 43 E N 1.576 121.701 120.200 -0.125 0.000 2.244 43 E HA 0.251 4.613 4.350 0.020 0.000 0.260 43 E C 0.681 177.428 176.600 0.245 0.000 0.884 43 E CA -0.494 55.923 56.400 0.027 0.000 0.777 43 E CB 1.928 31.639 29.700 0.018 0.000 1.197 43 E HN 0.832 nan 8.360 nan 0.000 0.416 44 S N 1.886 117.722 115.700 0.227 0.000 2.419 44 S HA -0.106 4.376 4.470 0.020 0.000 0.233 44 S C 0.850 175.639 174.600 0.315 0.000 1.016 44 S CA 0.885 59.281 58.200 0.327 0.000 0.974 44 S CB -0.387 63.060 63.200 0.411 0.000 0.786 44 S HN 0.690 nan 8.310 nan 0.000 0.492 45 H N -1.391 117.791 119.070 0.186 0.000 3.017 45 H HA 0.478 5.046 4.556 0.021 0.000 0.346 45 H C -1.443 173.961 175.328 0.126 0.000 1.286 45 H CA -1.107 55.029 56.048 0.147 0.000 1.120 45 H CB 0.399 30.242 29.762 0.135 0.000 1.860 45 H HN 0.109 nan 8.280 nan 0.000 0.542 46 Q N 0.032 119.940 119.800 0.180 0.000 2.312 46 Q HA 0.523 4.874 4.340 0.020 0.000 0.236 46 Q C 0.019 176.089 176.000 0.117 0.000 0.965 46 Q CA 0.239 56.105 55.803 0.105 0.000 0.894 46 Q CB 1.246 30.045 28.738 0.101 0.000 1.225 46 Q HN 0.932 nan 8.270 nan 0.000 0.478 52 A N 2.032 124.805 122.820 -0.079 0.000 1.902 52 A HA -0.166 4.166 4.320 0.020 0.000 0.217 52 A C 1.451 179.004 177.584 -0.052 0.000 1.181 52 A CA 1.800 53.826 52.037 -0.018 0.000 0.623 52 A CB -0.752 18.245 19.000 -0.005 0.000 0.818 52 A HN 0.817 nan 8.150 nan 0.000 0.443 53 H N -1.435 117.635 119.070 0.001 0.000 2.526 53 H HA 0.062 4.630 4.556 0.020 0.000 0.274 53 H C 1.336 176.680 175.328 0.026 0.000 0.999 53 H CA 0.483 56.482 56.048 -0.081 0.000 1.157 53 H CB -0.640 29.048 29.762 -0.124 0.000 1.407 53 H HN 0.854 nan 8.280 nan 0.000 0.568 54 H N 1.048 120.087 119.070 -0.053 0.000 2.561 54 H HA 0.015 4.583 4.556 0.019 0.000 0.278 54 H C 0.909 176.267 175.328 0.050 0.000 1.014 54 H CA 0.265 56.336 56.048 0.038 0.000 1.211 54 H CB -0.188 29.544 29.762 -0.051 0.000 1.365 54 H HN 0.417 nan 8.280 nan 0.000 0.594 55 L N 1.157 122.095 121.223 -0.476 0.000 2.693 55 L HA 0.219 4.571 4.340 0.020 0.000 0.235 55 L C 0.184 176.936 176.870 -0.196 0.000 1.127 55 L CA -0.287 54.337 54.840 -0.360 0.000 0.914 55 L CB 0.952 42.725 42.059 -0.476 0.000 1.193 55 L HN -0.036 nan 8.230 nan 0.000 0.502 56 V N 0.772 120.613 119.914 -0.123 0.000 2.775 56 V HA 0.108 4.240 4.120 0.020 0.000 0.299 56 V C 0.377 176.533 176.094 0.103 0.000 1.062 56 V CA -0.285 61.938 62.300 -0.128 0.000 1.063 56 V CB 1.366 32.976 31.823 -0.354 0.000 0.994 56 V HN 0.215 nan 8.190 nan 0.000 0.483 57 K N 1.818 122.251 120.400 0.056 0.000 2.168 57 K HA 0.783 5.114 4.320 0.020 0.000 0.239 57 K C 0.336 177.057 176.600 0.202 0.000 0.999 57 K CA 0.196 56.549 56.287 0.110 0.000 0.900 57 K CB 1.475 33.987 32.500 0.020 0.000 1.111 57 K HN 1.130 nan 8.250 nan 0.000 0.452 58 G N 0.632 109.501 108.800 0.115 0.000 2.661 58 G HA2 -0.180 3.791 3.960 0.020 0.000 0.685 58 G HA3 -0.180 3.791 3.960 0.020 0.000 0.685 58 G C -1.227 173.650 174.900 -0.040 0.000 1.298 58 G CA -0.984 44.169 45.100 0.089 0.000 0.855 58 G HN 0.544 nan 8.290 nan 0.000 0.560 59 N N 0.984 119.634 118.700 -0.085 0.000 3.091 59 N HA 0.475 5.227 4.740 0.020 0.000 0.255 59 N C -0.016 175.379 175.510 -0.192 0.000 1.204 59 N CA -0.061 52.853 53.050 -0.228 0.000 0.990 59 N CB -0.045 38.366 38.487 -0.126 0.000 1.260 59 N HN 0.532 nan 8.380 nan 0.000 0.502 60 F N -0.783 119.121 119.950 -0.077 0.000 2.380 60 F HA 0.644 5.183 4.527 0.020 0.000 0.321 60 F C 0.850 176.582 175.800 -0.113 0.000 1.103 60 F CA -1.575 56.364 58.000 -0.101 0.000 1.067 60 F CB 0.608 39.527 39.000 -0.136 0.000 1.265 60 F HN -0.078 nan 8.300 nan 0.000 0.517 61 R N 1.395 121.977 120.500 0.137 0.000 2.221 61 R HA 0.511 4.863 4.340 0.020 0.000 0.327 61 R C -1.748 174.573 176.300 0.035 0.000 1.033 61 R CA -0.630 55.495 56.100 0.042 0.000 0.887 61 R CB 0.526 30.822 30.300 -0.006 0.000 1.057 61 R HN 0.683 nan 8.270 nan 0.000 0.455 62 V N 7.154 127.066 119.914 -0.003 0.000 2.432 62 V HA 0.361 4.493 4.120 0.020 0.000 0.275 62 V C 0.363 176.364 176.094 -0.156 0.000 1.043 62 V CA -0.408 61.822 62.300 -0.116 0.000 0.925 62 V CB 1.068 32.809 31.823 -0.136 0.000 0.985 62 V HN 0.671 nan 8.190 nan 0.000 0.466 63 I N 5.195 125.616 120.570 -0.249 0.000 2.382 63 I HA 0.419 4.601 4.170 0.020 0.000 0.286 63 I C -0.423 175.624 176.117 -0.118 0.000 1.002 63 I CA -0.325 60.798 61.300 -0.296 0.000 1.135 63 I CB 1.736 39.401 38.000 -0.558 0.000 1.288 63 I HN 0.758 nan 8.210 nan 0.000 0.448 64 D N 4.637 125.069 120.400 0.055 0.000 2.620 64 D HA 0.208 4.860 4.640 0.020 0.000 0.260 64 D C 0.142 176.576 176.300 0.224 0.000 1.367 64 D CA -0.349 53.760 54.000 0.183 0.000 0.805 64 D CB 0.421 41.292 40.800 0.118 0.000 1.096 64 D HN 0.311 nan 8.370 nan 0.000 0.488 65 R N 0.509 121.160 120.500 0.251 0.000 2.771 65 R HA 0.561 4.912 4.340 0.020 0.000 0.274 65 R C -2.749 173.722 176.300 0.285 0.000 0.987 65 R CA -1.846 54.393 56.100 0.232 0.000 0.908 65 R CB 2.021 32.450 30.300 0.214 0.000 1.213 65 R HN -0.058 nan 8.270 nan 0.000 0.468 66 P HA 0.244 nan 4.420 nan 0.000 0.271 66 P C -0.010 177.388 177.300 0.164 0.000 1.233 66 P CA 0.148 63.312 63.100 0.107 0.000 0.789 66 P CB 0.770 32.478 31.700 0.013 0.000 0.951 67 G N -0.933 107.906 108.800 0.065 0.000 2.315 67 G HA2 0.417 4.389 3.960 0.020 0.000 0.296 67 G HA3 0.417 4.389 3.960 0.020 0.000 0.296 67 G C -1.853 172.871 174.900 -0.295 0.000 1.289 67 G CA -0.189 44.808 45.100 -0.173 0.000 0.996 67 G HN 0.592 nan 8.290 nan 0.000 0.487 68 A N -0.467 122.020 122.820 -0.556 0.000 2.318 68 A HA 0.919 5.250 4.320 0.020 0.000 0.317 68 A C -1.169 176.091 177.584 -0.540 0.000 1.159 68 A CA -0.463 51.364 52.037 -0.349 0.000 0.799 68 A CB 0.863 19.759 19.000 -0.173 0.000 1.194 68 A HN 1.356 nan 8.150 nan 0.000 0.479 69 Y N -0.181 120.147 120.300 0.047 0.000 2.581 69 Y HA 0.720 5.281 4.550 0.020 0.000 0.345 69 Y C 0.305 176.233 175.900 0.047 0.000 1.036 69 Y CA -0.788 57.341 58.100 0.049 0.000 1.042 69 Y CB 2.592 41.089 38.460 0.062 0.000 1.289 69 Y HN 0.475 nan 8.280 nan 0.000 0.471 70 T N 2.033 116.713 114.554 0.209 0.000 2.965 70 T HA 0.553 4.915 4.350 0.020 0.000 0.306 70 T C -1.537 173.235 174.700 0.120 0.000 0.991 70 T CA -0.567 61.614 62.100 0.135 0.000 1.001 70 T CB 0.806 69.725 68.868 0.086 0.000 0.984 70 T HN 0.368 nan 8.240 nan 0.000 0.446 71 V N 4.672 124.649 119.914 0.105 0.000 2.419 71 V HA 0.386 4.518 4.120 0.020 0.000 0.287 71 V C 0.127 176.256 176.094 0.059 0.000 1.017 71 V CA -1.028 61.318 62.300 0.075 0.000 0.844 71 V CB 1.012 32.871 31.823 0.060 0.000 1.011 71 V HN 1.080 nan 8.190 nan 0.000 0.429 72 N N 3.697 122.425 118.700 0.047 0.000 2.758 72 N HA -0.190 4.562 4.740 0.020 0.000 0.248 72 N C 1.060 176.594 175.510 0.040 0.000 1.076 72 N CA 0.894 53.966 53.050 0.037 0.000 0.696 72 N CB -0.929 37.575 38.487 0.029 0.000 0.979 72 N HN 1.445 nan 8.380 nan 0.000 0.550 73 G N -2.388 106.440 108.800 0.046 0.000 2.162 73 G HA2 -0.306 3.666 3.960 0.020 0.000 0.260 73 G HA3 -0.306 3.666 3.960 0.020 0.000 0.260 73 G C 0.051 174.985 174.900 0.056 0.000 0.976 73 G CA 0.347 45.475 45.100 0.046 0.000 0.655 73 G HN 0.476 nan 8.290 nan 0.000 0.533 74 V N 0.640 120.596 119.914 0.069 0.000 2.435 74 V HA 0.451 4.582 4.120 0.020 0.000 0.290 74 V C 0.506 176.669 176.094 0.114 0.000 1.030 74 V CA -0.800 61.555 62.300 0.093 0.000 0.881 74 V CB 1.727 33.612 31.823 0.102 0.000 0.983 74 V HN 0.294 nan 8.190 nan 0.000 0.445 75 K N 5.195 125.663 120.400 0.113 0.000 2.312 75 K HA 0.602 4.934 4.320 0.020 0.000 0.287 75 K C -0.900 175.785 176.600 0.140 0.000 1.062 75 K CA 0.059 56.414 56.287 0.113 0.000 0.934 75 K CB 0.828 33.375 32.500 0.079 0.000 1.027 75 K HN 0.501 nan 8.250 nan 0.000 0.478 76 I N 2.602 123.274 120.570 0.169 0.000 2.569 76 I HA 0.346 4.527 4.170 0.020 0.000 0.296 76 I C -0.546 175.703 176.117 0.220 0.000 1.028 76 I CA -0.768 60.625 61.300 0.154 0.000 1.082 76 I CB 1.962 40.075 38.000 0.189 0.000 1.264 76 I HN 0.415 nan 8.210 nan 0.000 0.429 77 K N 3.618 124.092 120.400 0.125 0.000 2.471 77 K HA 0.706 5.037 4.320 0.020 0.000 0.252 77 K C -0.817 175.845 176.600 0.103 0.000 0.938 77 K CA -0.527 55.837 56.287 0.128 0.000 0.796 77 K CB 2.021 34.532 32.500 0.018 0.000 1.161 77 K HN 0.819 nan 8.250 nan 0.000 0.425 78 G N 2.127 110.998 108.800 0.119 0.000 2.372 78 G HA2 0.535 4.507 3.960 0.020 0.000 0.323 78 G HA3 0.535 4.507 3.960 0.020 0.000 0.323 78 G C -1.289 173.500 174.900 -0.186 0.000 1.152 78 G CA -0.474 44.480 45.100 -0.244 0.000 0.906 78 G HN 0.362 nan 8.290 nan 0.000 0.460 79 V N 2.346 122.104 119.914 -0.259 0.000 2.443 79 V HA 0.297 4.428 4.120 0.020 0.000 0.293 79 V C -0.022 176.010 176.094 -0.105 0.000 1.021 79 V CA -0.849 61.376 62.300 -0.124 0.000 0.848 79 V CB 1.591 33.365 31.823 -0.082 0.000 0.998 79 V HN 0.892 nan 8.190 nan 0.000 0.424 80 E N 2.338 122.510 120.200 -0.045 0.000 2.316 80 E HA 0.282 4.644 4.350 0.020 0.000 0.275 80 E C 0.872 177.511 176.600 0.065 0.000 1.029 80 E CA 0.294 56.700 56.400 0.011 0.000 0.871 80 E CB 1.221 30.936 29.700 0.025 0.000 1.022 80 E HN 0.882 nan 8.360 nan 0.000 0.418 81 T N 1.682 116.313 114.554 0.129 0.000 2.985 81 T HA 0.176 4.538 4.350 0.020 0.000 0.254 81 T C -0.140 174.818 174.700 0.430 0.000 1.021 81 T CA -0.376 61.866 62.100 0.236 0.000 0.957 81 T CB 0.152 69.103 68.868 0.140 0.000 1.047 81 T HN 0.290 nan 8.240 nan 0.000 0.511 82 F N 1.720 121.765 119.950 0.158 0.000 2.628 82 F HA 0.614 5.154 4.527 0.021 0.000 0.309 82 F C -1.828 174.077 175.800 0.174 0.000 1.108 82 F CA -1.232 56.863 58.000 0.158 0.000 0.971 82 F CB 1.835 40.913 39.000 0.129 0.000 1.279 82 F HN 0.210 nan 8.300 nan 0.000 0.441 83 H N 3.351 121.781 119.070 -1.066 0.000 3.154 83 H HA 0.368 4.937 4.556 0.021 0.000 0.330 83 H C -1.177 173.594 175.328 -0.929 0.000 1.033 83 H CA 0.377 55.900 56.048 -0.875 0.000 1.393 83 H CB 1.148 30.711 29.762 -0.332 0.000 1.951 83 H HN 0.923 nan 8.280 nan 0.000 0.466 93 K N -1.019 119.472 120.400 0.152 0.000 2.571 93 K HA 0.681 5.013 4.320 0.020 0.000 0.289 93 K C -1.981 174.799 176.600 0.300 0.000 1.028 93 K CA -0.948 55.452 56.287 0.189 0.000 0.895 93 K CB 1.992 34.545 32.500 0.089 0.000 1.534 93 K HN 0.539 nan 8.250 nan 0.000 0.421 94 N N 0.597 119.465 118.700 0.280 0.000 2.500 94 N HA 0.402 5.154 4.740 0.020 0.000 0.291 94 N C -1.869 173.721 175.510 0.134 0.000 1.092 94 N CA -0.554 52.631 53.050 0.225 0.000 0.890 94 N CB 1.359 39.960 38.487 0.189 0.000 1.466 94 N HN 0.632 nan 8.380 nan 0.000 0.507 95 I N 2.918 123.536 120.570 0.081 0.000 2.362 95 I HA 0.363 4.545 4.170 0.020 0.000 0.289 95 I C -0.227 175.761 176.117 -0.215 0.000 0.994 95 I CA -1.186 60.028 61.300 -0.144 0.000 1.158 95 I CB 1.769 39.598 38.000 -0.286 0.000 1.315 95 I HN 0.161 nan 8.210 nan 0.000 0.451 96 V N 6.883 126.660 119.914 -0.229 0.000 2.530 96 V HA 0.246 4.378 4.120 0.020 0.000 0.282 96 V C -0.283 175.575 176.094 -0.393 0.000 1.048 96 V CA -0.011 62.204 62.300 -0.142 0.000 0.997 96 V CB 0.706 32.489 31.823 -0.066 0.000 0.987 96 V HN 0.345 nan 8.190 nan 0.000 0.477 97 F N 3.454 123.383 119.950 -0.036 0.000 2.469 97 F HA 0.641 5.180 4.527 0.019 0.000 0.332 97 F C 0.067 175.586 175.800 -0.469 0.000 1.103 97 F CA -0.694 57.135 58.000 -0.285 0.000 0.979 97 F CB 2.008 40.786 39.000 -0.371 0.000 1.137 97 F HN 0.148 nan 8.300 nan 0.000 0.463 98 V N 4.040 123.733 119.914 -0.367 0.000 2.448 98 V HA 0.430 4.562 4.120 0.020 0.000 0.295 98 V C -0.862 174.930 176.094 -0.504 0.000 1.025 98 V CA -0.930 61.175 62.300 -0.325 0.000 0.859 98 V CB 1.388 33.145 31.823 -0.111 0.000 0.988 98 V HN 0.446 nan 8.190 nan 0.000 0.431 99 F N 2.397 122.404 119.950 0.095 0.000 2.444 99 F HA 0.585 5.123 4.527 0.019 0.000 0.342 99 F C 0.265 176.091 175.800 0.044 0.000 1.121 99 F CA -0.654 57.385 58.000 0.064 0.000 0.997 99 F CB 1.589 40.611 39.000 0.036 0.000 1.130 99 F HN 0.476 nan 8.300 nan 0.000 0.454 100 E N 2.132 122.443 120.200 0.184 0.000 2.145 100 E HA 0.692 5.054 4.350 0.020 0.000 0.262 100 E C -0.684 175.979 176.600 0.104 0.000 0.883 100 E CA -0.564 55.904 56.400 0.113 0.000 0.748 100 E CB 1.345 31.090 29.700 0.075 0.000 1.140 100 E HN 0.889 nan 8.360 nan 0.000 0.417 101 G N 3.153 112.003 108.800 0.082 0.000 2.752 101 G HA2 0.275 4.246 3.960 0.020 0.000 0.298 101 G HA3 0.275 4.246 3.960 0.020 0.000 0.298 101 G C -0.681 174.244 174.900 0.041 0.000 1.434 101 G CA -0.652 44.485 45.100 0.062 0.000 1.004 101 G HN 0.612 nan 8.290 nan 0.000 0.560 102 E N -0.215 120.008 120.200 0.038 0.000 2.389 102 E HA -0.171 4.190 4.350 0.020 0.000 0.243 102 E C 1.416 178.035 176.600 0.031 0.000 1.154 102 E CA 1.588 58.008 56.400 0.034 0.000 0.723 102 E CB -1.091 28.626 29.700 0.028 0.000 1.261 102 E HN 2.360 nan 8.360 nan 0.000 0.390 103 G N 0.111 108.931 108.800 0.034 0.000 2.379 103 G HA2 -0.298 3.674 3.960 0.020 0.000 0.297 103 G HA3 -0.298 3.674 3.960 0.020 0.000 0.297 103 G C 0.189 175.105 174.900 0.027 0.000 1.004 103 G CA 0.939 46.057 45.100 0.031 0.000 0.921 103 G HN 0.445 nan 8.290 nan 0.000 0.511 104 I N -1.115 119.472 120.570 0.028 0.000 2.582 104 I HA 0.394 4.575 4.170 0.020 0.000 0.292 104 I C -0.109 176.034 176.117 0.043 0.000 1.066 104 I CA -0.919 60.395 61.300 0.024 0.000 1.053 104 I CB 2.247 40.248 38.000 0.002 0.000 1.241 104 I HN -0.083 nan 8.210 nan 0.000 0.421 105 K N 4.910 125.337 120.400 0.044 0.000 2.265 105 K HA 0.639 4.971 4.320 0.020 0.000 0.267 105 K C -1.160 175.482 176.600 0.070 0.000 0.994 105 K CA -0.530 55.795 56.287 0.062 0.000 0.860 105 K CB 2.270 34.797 32.500 0.045 0.000 1.099 105 K HN 0.262 nan 8.250 nan 0.000 0.448 106 V N 2.657 122.648 119.914 0.128 0.000 2.513 106 V HA 0.350 4.482 4.120 0.020 0.000 0.299 106 V C -0.704 175.513 176.094 0.205 0.000 1.035 106 V CA -0.928 61.462 62.300 0.151 0.000 0.889 106 V CB 1.621 33.551 31.823 0.178 0.000 0.988 106 V HN 0.887 nan 8.190 nan 0.000 0.440 107 C N 5.158 124.537 119.300 0.132 0.000 2.364 107 C HA 0.526 4.998 4.460 0.020 0.000 0.324 107 C C -0.497 174.580 174.990 0.145 0.000 1.234 107 C CA -0.505 58.583 59.018 0.118 0.000 1.417 107 C CB 0.280 28.048 27.740 0.046 0.000 2.101 107 C HN 1.009 nan 8.230 nan 0.000 0.466 108 H N 5.919 125.072 119.070 0.138 0.000 2.541 108 H HA 0.334 4.902 4.556 0.019 0.000 0.316 108 H C 0.279 175.681 175.328 0.123 0.000 1.043 108 H CA -0.008 56.120 56.048 0.133 0.000 1.232 108 H CB 1.246 31.177 29.762 0.280 0.000 1.406 108 H HN 0.847 nan 8.280 nan 0.000 0.469 109 L N 4.381 125.636 121.223 0.053 0.000 2.599 109 L HA 0.099 4.451 4.340 0.020 0.000 0.230 109 L C 1.647 178.626 176.870 0.181 0.000 1.141 109 L CA 0.657 55.550 54.840 0.088 0.000 0.877 109 L CB -0.183 41.872 42.059 -0.006 0.000 1.009 109 L HN 0.985 nan 8.230 nan 0.000 0.447 110 G N 0.712 109.743 108.800 0.385 0.000 2.527 110 G HA2 -0.302 3.670 3.960 0.020 0.000 0.268 110 G HA3 -0.302 3.670 3.960 0.020 0.000 0.268 110 G C -0.061 175.009 174.900 0.283 0.000 1.175 110 G CA 0.134 45.520 45.100 0.477 0.000 0.962 110 G HN 0.290 nan 8.290 nan 0.000 0.560 111 D N 1.060 121.541 120.400 0.134 0.000 3.058 111 D HA 0.338 4.990 4.640 0.020 0.000 0.272 111 D C 0.696 176.922 176.300 -0.123 0.000 1.350 111 D CA -0.380 53.545 54.000 -0.126 0.000 0.863 111 D CB 0.284 40.995 40.800 -0.150 0.000 1.064 111 D HN 0.412 nan 8.370 nan 0.000 0.488 112 L N 0.761 121.929 121.223 -0.093 0.000 2.601 112 L HA 0.156 4.508 4.340 0.020 0.000 0.277 112 L C 1.348 178.099 176.870 -0.197 0.000 1.219 112 L CA 0.733 55.479 54.840 -0.157 0.000 0.915 112 L CB 0.849 42.818 42.059 -0.150 0.000 1.160 112 L HN 0.147 nan 8.230 nan 0.000 0.494 113 G N 3.250 111.898 108.800 -0.253 0.000 3.044 113 G HA2 0.163 4.135 3.960 0.020 0.000 0.223 113 G HA3 0.163 4.135 3.960 0.020 0.000 0.223 113 G C -0.230 174.610 174.900 -0.101 0.000 1.123 113 G CA 0.627 45.624 45.100 -0.171 0.000 0.765 113 G HN 0.881 nan 8.290 nan 0.000 0.546 114 H N -2.755 116.294 119.070 -0.035 0.000 3.016 114 H HA 0.612 5.180 4.556 0.019 0.000 0.362 114 H C -0.961 174.367 175.328 -0.000 0.000 1.233 114 H CA -1.195 54.842 56.048 -0.018 0.000 1.124 114 H CB 0.827 30.586 29.762 -0.005 0.000 1.850 114 H HN -0.101 nan 8.280 nan 0.000 0.549 115 V N 2.632 122.640 119.914 0.157 0.000 2.673 115 V HA -0.025 4.107 4.120 0.020 0.000 0.303 115 V C 0.844 177.079 176.094 0.236 0.000 1.046 115 V CA -0.144 62.227 62.300 0.118 0.000 1.126 115 V CB -0.033 31.846 31.823 0.093 0.000 0.934 115 V HN 0.577 nan 8.190 nan 0.000 0.487 116 L N 4.830 126.128 121.223 0.125 0.000 2.573 116 L HA 0.065 4.416 4.340 0.020 0.000 0.290 116 L C 1.157 178.117 176.870 0.149 0.000 1.247 116 L CA 0.251 55.185 54.840 0.157 0.000 0.876 116 L CB -0.004 42.100 42.059 0.076 0.000 1.123 116 L HN 0.902 nan 8.230 nan 0.000 0.505 117 T N -0.386 114.253 114.554 0.142 0.000 2.828 117 T HA 0.207 4.569 4.350 0.020 0.000 0.290 117 T C -1.773 172.956 174.700 0.049 0.000 1.019 117 T CA -1.669 60.471 62.100 0.067 0.000 1.031 117 T CB 1.105 69.995 68.868 0.036 0.000 1.001 117 T HN 0.370 nan 8.240 nan 0.000 0.531 118 P HA -0.089 nan 4.420 nan 0.000 0.216 118 P C 1.680 178.992 177.300 0.021 0.000 1.153 118 P CA 1.635 64.749 63.100 0.023 0.000 0.858 118 P CB -0.331 31.378 31.700 0.015 0.000 0.789 119 A N -0.464 122.367 122.820 0.018 0.000 1.877 119 A HA -0.277 4.054 4.320 0.020 0.000 0.216 119 A C 2.260 179.856 177.584 0.019 0.000 1.186 119 A CA 1.815 53.861 52.037 0.014 0.000 0.620 119 A CB -1.383 17.622 19.000 0.009 0.000 0.822 119 A HN 0.194 nan 8.150 nan 0.000 0.443 120 Q N -0.596 119.225 119.800 0.034 0.000 2.079 120 Q HA -0.089 4.262 4.340 0.020 0.000 0.200 120 Q C 2.121 178.137 176.000 0.028 0.000 0.974 120 Q CA 1.542 57.367 55.803 0.037 0.000 0.840 120 Q CB -0.337 28.445 28.738 0.072 0.000 0.898 120 Q HN 0.478 nan 8.270 nan 0.000 0.430 121 V N 1.171 121.104 119.914 0.032 0.000 2.287 121 V HA -0.308 3.824 4.120 0.020 0.000 0.248 121 V C 2.182 178.286 176.094 0.017 0.000 1.053 121 V CA 2.213 64.528 62.300 0.025 0.000 1.027 121 V CB -0.573 31.268 31.823 0.028 0.000 0.646 121 V HN 0.434 nan 8.190 nan 0.000 0.447 122 E N -0.035 120.174 120.200 0.014 0.000 2.077 122 E HA -0.293 4.068 4.350 0.020 0.000 0.193 122 E C 2.262 178.864 176.600 0.004 0.000 0.989 122 E CA 1.696 58.101 56.400 0.009 0.000 0.800 122 E CB -0.085 29.620 29.700 0.007 0.000 0.746 122 E HN 0.717 nan 8.360 nan 0.000 0.452 123 E N -0.045 120.156 120.200 0.002 0.000 2.106 123 E HA -0.145 4.217 4.350 0.020 0.000 0.192 123 E C 2.057 178.653 176.600 -0.007 0.000 0.984 123 E CA 0.971 57.368 56.400 -0.005 0.000 0.806 123 E CB 0.032 29.727 29.700 -0.009 0.000 0.750 123 E HN 0.339 nan 8.360 nan 0.000 0.458 124 I N 0.132 120.700 120.570 -0.003 0.000 2.286 124 I HA 0.006 4.187 4.170 0.020 0.000 0.245 124 I C 1.381 177.499 176.117 0.002 0.000 1.104 124 I CA 0.673 61.970 61.300 -0.005 0.000 1.397 124 I CB -0.392 37.607 38.000 -0.002 0.000 1.072 124 I HN 0.294 nan 8.210 nan 0.000 0.417 125 G N 1.119 109.923 108.800 0.008 0.000 2.782 125 G HA2 -0.209 3.763 3.960 0.020 0.000 0.228 125 G HA3 -0.209 3.763 3.960 0.020 0.000 0.228 125 G C -0.381 174.528 174.900 0.015 0.000 1.372 125 G CA -0.734 44.373 45.100 0.011 0.000 0.862 125 G HN 0.321 nan 8.290 nan 0.000 0.547 126 E N -0.367 119.843 120.200 0.017 0.000 2.414 126 E HA 0.262 4.624 4.350 0.020 0.000 0.263 126 E C 0.193 176.806 176.600 0.021 0.000 1.000 126 E CA -0.006 56.406 56.400 0.020 0.000 0.914 126 E CB 0.726 30.439 29.700 0.020 0.000 0.948 126 E HN 0.316 nan 8.360 nan 0.000 0.444 127 I N 3.090 123.674 120.570 0.023 0.000 2.441 127 I HA 0.065 4.247 4.170 0.020 0.000 0.295 127 I C 0.891 177.020 176.117 0.021 0.000 0.994 127 I CA -0.411 60.903 61.300 0.023 0.000 1.144 127 I CB 1.519 39.533 38.000 0.023 0.000 1.314 127 I HN 0.495 nan 8.210 nan 0.000 0.445 128 D N 3.568 123.979 120.400 0.019 0.000 2.197 128 D HA 0.045 4.697 4.640 0.020 0.000 0.212 128 D C 0.274 176.573 176.300 -0.002 0.000 0.963 128 D CA 1.382 55.389 54.000 0.011 0.000 0.864 128 D CB 0.728 41.535 40.800 0.011 0.000 1.009 128 D HN 0.176 nan 8.370 nan 0.000 0.479 129 V N 2.177 122.088 119.914 -0.005 0.000 2.407 129 V HA 0.278 4.410 4.120 0.020 0.000 0.291 129 V C -0.671 175.404 176.094 -0.031 0.000 1.018 129 V CA -0.837 61.446 62.300 -0.029 0.000 0.842 129 V CB 2.214 34.009 31.823 -0.047 0.000 0.996 129 V HN -0.040 nan 8.190 nan 0.000 0.426 130 L N 6.739 127.934 121.223 -0.046 0.000 2.296 130 L HA 0.624 4.976 4.340 0.020 0.000 0.286 130 L C -0.620 176.176 176.870 -0.124 0.000 1.023 130 L CA -0.060 54.748 54.840 -0.053 0.000 0.812 130 L CB 1.364 43.414 42.059 -0.014 0.000 1.223 130 L HN 0.544 nan 8.230 nan 0.000 0.421 131 L N 6.423 127.536 121.223 -0.184 0.000 2.262 131 L HA 0.612 4.964 4.340 0.020 0.000 0.288 131 L C -0.599 176.128 176.870 -0.238 0.000 1.035 131 L CA -0.669 53.980 54.840 -0.318 0.000 0.820 131 L CB 1.483 43.195 42.059 -0.579 0.000 1.204 131 L HN 0.423 nan 8.230 nan 0.000 0.424 132 V N 6.169 125.972 119.914 -0.185 0.000 2.577 132 V HA 0.600 4.732 4.120 0.020 0.000 0.303 132 V C -2.245 173.776 176.094 -0.121 0.000 1.042 132 V CA -1.818 60.400 62.300 -0.137 0.000 0.872 132 V CB 2.919 34.669 31.823 -0.121 0.000 0.998 132 V HN 0.502 nan 8.190 nan 0.000 0.423 133 P HA 0.232 nan 4.420 nan 0.000 0.275 133 P C 0.008 177.259 177.300 -0.082 0.000 1.227 133 P CA 0.166 63.305 63.100 0.065 0.000 0.781 133 P CB 1.595 33.324 31.700 0.048 0.000 0.906 134 V N -1.144 118.742 119.914 -0.047 0.000 3.372 134 V HA 0.386 4.518 4.120 0.020 0.000 0.304 134 V C 1.466 177.570 176.094 0.017 0.000 1.530 134 V CA 0.921 63.149 62.300 -0.120 0.000 1.080 134 V CB 0.009 31.607 31.823 -0.376 0.000 0.929 134 V HN 0.499 nan 8.190 nan 0.000 0.455 135 G N 0.781 109.635 108.800 0.089 0.000 2.572 135 G HA2 0.370 4.342 3.960 0.020 0.000 0.216 135 G HA3 0.370 4.342 3.960 0.020 0.000 0.216 135 G C 1.474 176.400 174.900 0.043 0.000 1.133 135 G CA 0.672 45.841 45.100 0.116 0.000 0.791 135 G HN 1.658 nan 8.290 nan 0.000 0.538 136 G N -1.216 107.580 108.800 -0.008 0.000 2.241 136 G HA2 -0.310 3.661 3.960 0.020 0.000 0.244 136 G HA3 -0.310 3.661 3.960 0.020 0.000 0.244 136 G C 1.172 175.987 174.900 -0.140 0.000 0.998 136 G CA 1.310 46.374 45.100 -0.060 0.000 0.621 136 G HN 0.469 nan 8.290 nan 0.000 0.519 137 T N -0.916 113.488 114.554 -0.249 0.000 3.114 137 T HA 0.251 4.613 4.350 0.020 0.000 0.240 137 T C 1.753 176.149 174.700 -0.506 0.000 0.983 137 T CA 1.347 63.164 62.100 -0.471 0.000 1.151 137 T CB 0.022 68.412 68.868 -0.796 0.000 0.974 137 T HN 0.274 nan 8.240 nan 0.000 0.442 138 Y N 2.741 123.012 120.300 -0.048 0.000 2.519 138 Y HA 0.249 4.807 4.550 0.014 0.000 0.287 138 Y C 1.670 177.485 175.900 -0.140 0.000 1.128 138 Y CA 0.029 58.080 58.100 -0.083 0.000 1.282 138 Y CB -0.308 38.114 38.460 -0.062 0.000 1.027 138 Y HN 0.279 nan 8.280 nan 0.000 0.551 139 T N -2.297 112.231 114.554 -0.043 0.000 2.669 139 T HA 0.520 4.882 4.350 0.020 0.000 0.283 139 T C -0.050 174.594 174.700 -0.093 0.000 1.019 139 T CA -1.106 60.931 62.100 -0.106 0.000 1.039 139 T CB 0.782 69.553 68.868 -0.161 0.000 1.374 139 T HN 0.099 nan 8.240 nan 0.000 0.523 140 I N -0.072 120.443 120.570 -0.091 0.000 2.993 140 I HA 0.594 4.776 4.170 0.020 0.000 0.286 140 I C 0.827 176.915 176.117 -0.049 0.000 1.215 140 I CA -0.657 60.604 61.300 -0.064 0.000 1.393 140 I CB -0.291 37.673 38.000 -0.058 0.000 1.371 140 I HN 0.861 nan 8.210 nan 0.000 0.602 141 G N 2.223 111.007 108.800 -0.028 0.000 2.613 141 G HA2 0.518 4.489 3.960 0.020 0.000 0.303 141 G HA3 0.518 4.489 3.960 0.020 0.000 0.303 141 G C -1.872 173.045 174.900 0.027 0.000 1.312 141 G CA -1.100 43.996 45.100 -0.006 0.000 1.036 141 G HN 0.548 nan 8.290 nan 0.000 0.513 142 P HA -0.089 nan 4.420 nan 0.000 0.215 142 P C 1.351 178.807 177.300 0.260 0.000 1.157 142 P CA 1.451 64.697 63.100 0.244 0.000 0.868 142 P CB 0.228 32.077 31.700 0.248 0.000 0.788 143 K N 0.043 120.512 120.400 0.116 0.000 2.097 143 K HA -0.110 4.222 4.320 0.020 0.000 0.205 143 K C 2.207 178.851 176.600 0.072 0.000 1.050 143 K CA 1.253 57.579 56.287 0.065 0.000 0.938 143 K CB -0.266 32.243 32.500 0.015 0.000 0.718 143 K HN 0.242 nan 8.250 nan 0.000 0.442 144 E N 0.726 120.963 120.200 0.062 0.000 2.150 144 E HA -0.131 4.230 4.350 0.020 0.000 0.193 144 E C 2.009 178.654 176.600 0.075 0.000 0.985 144 E CA 0.849 57.279 56.400 0.050 0.000 0.814 144 E CB -0.042 29.672 29.700 0.025 0.000 0.752 144 E HN 0.314 nan 8.360 nan 0.000 0.466 145 A N 1.656 124.538 122.820 0.104 0.000 1.898 145 A HA -0.213 4.119 4.320 0.020 0.000 0.216 145 A C 2.056 179.815 177.584 0.291 0.000 1.181 145 A CA 1.466 53.575 52.037 0.121 0.000 0.620 145 A CB -0.314 18.657 19.000 -0.048 0.000 0.819 145 A HN 0.049 nan 8.150 nan 0.000 0.442 146 K N -0.280 120.365 120.400 0.407 0.000 2.097 146 K HA -0.196 4.136 4.320 0.020 0.000 0.206 146 K C 2.044 178.736 176.600 0.153 0.000 1.049 146 K CA 1.610 58.086 56.287 0.315 0.000 0.933 146 K CB -0.152 32.358 32.500 0.015 0.000 0.717 146 K HN 0.634 nan 8.250 nan 0.000 0.442 147 E N -0.011 120.248 120.200 0.098 0.000 2.058 147 E HA -0.179 4.183 4.350 0.020 0.000 0.194 147 E C 1.846 178.488 176.600 0.070 0.000 0.997 147 E CA 1.406 57.843 56.400 0.061 0.000 0.801 147 E CB 0.128 29.855 29.700 0.044 0.000 0.746 147 E HN 0.122 nan 8.360 nan 0.000 0.450 148 V N 1.141 121.102 119.914 0.079 0.000 2.295 148 V HA -0.283 3.849 4.120 0.020 0.000 0.246 148 V C 2.433 178.575 176.094 0.081 0.000 1.049 148 V CA 1.815 64.154 62.300 0.066 0.000 1.024 148 V CB -0.810 31.040 31.823 0.045 0.000 0.648 148 V HN 0.440 nan 8.190 nan 0.000 0.447 149 A N 0.072 122.967 122.820 0.126 0.000 1.908 149 A HA -0.288 4.043 4.320 0.020 0.000 0.218 149 A C 1.966 179.616 177.584 0.110 0.000 1.181 149 A CA 2.247 54.367 52.037 0.139 0.000 0.627 149 A CB -0.694 18.448 19.000 0.236 0.000 0.818 149 A HN 0.561 nan 8.150 nan 0.000 0.445 150 D N -0.022 120.442 120.400 0.106 0.000 2.117 150 D HA -0.100 4.552 4.640 0.020 0.000 0.197 150 D C 1.872 178.204 176.300 0.053 0.000 0.987 150 D CA 0.930 54.974 54.000 0.073 0.000 0.829 150 D CB -0.413 40.419 40.800 0.054 0.000 0.961 150 D HN 0.457 nan 8.370 nan 0.000 0.460 151 L N -0.004 121.249 121.223 0.051 0.000 2.131 151 L HA -0.104 4.248 4.340 0.020 0.000 0.210 151 L C 1.969 178.861 176.870 0.037 0.000 1.092 151 L CA 0.730 55.595 54.840 0.040 0.000 0.759 151 L CB -0.114 41.969 42.059 0.040 0.000 0.903 151 L HN 0.040 nan 8.230 nan 0.000 0.435 152 L N -0.971 120.277 121.223 0.042 0.000 2.667 152 L HA 0.121 4.472 4.340 0.020 0.000 0.232 152 L C 0.548 177.439 176.870 0.036 0.000 1.138 152 L CA -0.231 54.630 54.840 0.035 0.000 0.921 152 L CB -0.207 41.873 42.059 0.034 0.000 1.180 152 L HN 0.297 nan 8.230 nan 0.000 0.487 153 N N 1.473 120.197 118.700 0.041 0.000 2.716 153 N HA -0.206 4.545 4.740 0.020 0.000 0.250 153 N C 0.159 175.693 175.510 0.040 0.000 1.033 153 N CA 0.680 53.754 53.050 0.040 0.000 0.727 153 N CB -0.443 38.062 38.487 0.031 0.000 0.950 153 N HN 0.427 nan 8.380 nan 0.000 0.541 154 A N 0.039 122.888 122.820 0.048 0.000 2.477 154 A HA 0.265 4.597 4.320 0.020 0.000 0.246 154 A C 1.296 178.899 177.584 0.032 0.000 1.078 154 A CA 0.196 52.256 52.037 0.038 0.000 0.770 154 A CB 0.490 19.517 19.000 0.045 0.000 1.011 154 A HN 0.314 nan 8.150 nan 0.000 0.494 155 K N 1.520 121.928 120.400 0.015 0.000 2.167 155 K HA 0.154 4.486 4.320 0.020 0.000 0.214 155 K C 0.365 176.956 176.600 -0.016 0.000 1.024 155 K CA 0.631 56.922 56.287 0.006 0.000 0.951 155 K CB -0.624 31.880 32.500 0.007 0.000 0.907 155 K HN 0.466 nan 8.250 nan 0.000 0.459 156 V N 3.689 123.589 119.914 -0.023 0.000 2.470 156 V HA 0.161 4.293 4.120 0.020 0.000 0.276 156 V C 0.258 176.321 176.094 -0.052 0.000 1.040 156 V CA -0.087 62.188 62.300 -0.043 0.000 1.008 156 V CB 0.340 32.137 31.823 -0.043 0.000 0.990 156 V HN 0.162 nan 8.190 nan 0.000 0.477 157 I N 6.556 127.082 120.570 -0.073 0.000 2.389 157 I HA 0.481 4.663 4.170 0.020 0.000 0.288 157 I C -0.492 175.585 176.117 -0.066 0.000 0.999 157 I CA -0.261 61.003 61.300 -0.060 0.000 1.129 157 I CB 1.719 39.685 38.000 -0.058 0.000 1.288 157 I HN 0.434 nan 8.210 nan 0.000 0.444 158 I N 8.819 129.334 120.570 -0.092 0.000 2.382 158 I HA 0.353 4.535 4.170 0.020 0.000 0.285 158 I C -2.107 173.932 176.117 -0.131 0.000 1.007 158 I CA -1.822 59.409 61.300 -0.115 0.000 1.142 158 I CB 1.470 39.368 38.000 -0.168 0.000 1.289 158 I HN 0.297 nan 8.210 nan 0.000 0.453 162 Y N -1.735 118.646 120.300 0.136 0.000 2.693 162 Y HA 0.514 5.076 4.550 0.019 0.000 0.331 162 Y C -0.002 175.953 175.900 0.092 0.000 1.092 162 Y CA -1.867 56.288 58.100 0.092 0.000 1.131 162 Y CB 0.722 39.206 38.460 0.039 0.000 1.318 162 Y HN -0.095 nan 8.280 nan 0.000 0.510 163 K N 1.490 122.086 120.400 0.327 0.000 2.472 163 K HA 0.224 4.555 4.320 0.020 0.000 0.280 163 K C -0.356 176.371 176.600 0.212 0.000 1.028 163 K CA 0.599 57.008 56.287 0.204 0.000 1.045 163 K CB 0.114 32.698 32.500 0.140 0.000 0.902 163 K HN 0.980 nan 8.250 nan 0.000 0.478 164 T N -0.020 114.593 114.554 0.099 0.000 2.883 164 T HA 0.235 4.596 4.350 0.020 0.000 0.284 164 T C 1.027 175.709 174.700 -0.029 0.000 1.041 164 T CA -0.912 61.213 62.100 0.042 0.000 1.007 164 T CB 1.325 70.180 68.868 -0.022 0.000 1.220 164 T HN 0.584 nan 8.240 nan 0.000 0.552 165 K N -0.785 119.539 120.400 -0.127 0.000 2.057 165 K HA -0.086 4.246 4.320 0.020 0.000 0.207 165 K C 1.104 177.432 176.600 -0.454 0.000 1.049 165 K CA 1.548 57.629 56.287 -0.342 0.000 0.931 165 K CB -0.213 31.959 32.500 -0.546 0.000 0.714 165 K HN 0.665 nan 8.250 nan 0.000 0.440 166 Y N -0.769 119.533 120.300 0.003 0.000 2.458 166 Y HA 0.208 4.769 4.550 0.018 0.000 0.254 166 Y C -0.157 175.755 175.900 0.020 0.000 1.120 166 Y CA -0.376 57.728 58.100 0.006 0.000 1.282 166 Y CB 0.685 39.137 38.460 -0.015 0.000 1.109 166 Y HN -0.051 nan 8.280 nan 0.000 0.526 167 L N 1.923 123.221 121.223 0.125 0.000 2.353 167 L HA 0.356 4.708 4.340 0.020 0.000 0.270 167 L C 0.402 177.341 176.870 0.116 0.000 1.003 167 L CA -0.250 54.660 54.840 0.117 0.000 0.862 167 L CB 0.669 42.788 42.059 0.100 0.000 1.221 167 L HN 0.198 nan 8.230 nan 0.000 0.430 168 K N 2.884 123.374 120.400 0.150 0.000 2.548 168 K HA 0.169 4.501 4.320 0.020 0.000 0.209 168 K C 0.379 177.087 176.600 0.180 0.000 1.420 168 K CA -0.352 56.020 56.287 0.142 0.000 0.985 168 K CB 0.074 32.632 32.500 0.097 0.000 1.249 168 K HN 0.212 nan 8.250 nan 0.000 0.557 169 F N 4.840 124.851 119.950 0.102 0.000 2.571 169 F HA 0.045 4.577 4.527 0.008 0.000 0.390 169 F C 0.127 176.048 175.800 0.201 0.000 1.043 169 F CA 0.653 58.726 58.000 0.122 0.000 1.164 169 F CB 0.021 39.085 39.000 0.107 0.000 1.049 169 F HN 0.249 nan 8.300 nan 0.000 0.552 170 N N 4.258 122.780 118.700 -0.296 0.000 2.721 170 N HA -0.249 4.503 4.740 0.020 0.000 0.249 170 N C -1.248 174.292 175.510 0.049 0.000 1.072 170 N CA 0.900 53.858 53.050 -0.154 0.000 0.710 170 N CB -1.139 37.282 38.487 -0.112 0.000 0.993 170 N HN 0.534 nan 8.380 nan 0.000 0.547 171 L N 0.326 121.602 121.223 0.087 0.000 2.362 171 L HA 0.477 4.829 4.340 0.020 0.000 0.275 171 L C 0.564 177.481 176.870 0.079 0.000 0.998 171 L CA -0.742 54.177 54.840 0.132 0.000 0.820 171 L CB 1.654 43.833 42.059 0.200 0.000 1.270 171 L HN -0.067 nan 8.230 nan 0.000 0.415 172 L N 4.642 125.908 121.223 0.072 0.000 2.436 172 L HA 0.376 4.728 4.340 0.020 0.000 0.265 172 L C -1.912 175.012 176.870 0.091 0.000 1.168 172 L CA -1.690 53.183 54.840 0.055 0.000 0.815 172 L CB 0.635 42.716 42.059 0.037 0.000 1.109 172 L HN 0.334 nan 8.230 nan 0.000 0.462 173 P HA -0.048 nan 4.420 nan 0.000 0.272 173 P C 0.695 177.970 177.300 -0.042 0.000 1.223 173 P CA -0.150 62.969 63.100 0.032 0.000 0.784 173 P CB 1.301 33.002 31.700 0.002 0.000 0.923 174 V N 1.663 121.436 119.914 -0.235 0.000 2.594 174 V HA -0.220 3.912 4.120 0.020 0.000 0.253 174 V C 1.503 177.480 176.094 -0.194 0.000 1.069 174 V CA 2.122 64.161 62.300 -0.435 0.000 1.082 174 V CB -1.178 29.993 31.823 -1.087 0.000 0.680 174 V HN 0.417 nan 8.190 nan 0.000 0.469 175 D N 0.215 120.522 120.400 -0.155 0.000 2.221 175 D HA -0.158 4.493 4.640 0.020 0.000 0.204 175 D C 1.777 178.052 176.300 -0.042 0.000 0.982 175 D CA 1.507 55.441 54.000 -0.111 0.000 0.857 175 D CB -0.310 40.448 40.800 -0.070 0.000 0.934 175 D HN 0.522 nan 8.370 nan 0.000 0.475 176 D N -0.745 119.656 120.400 0.001 0.000 2.178 176 D HA -0.114 4.538 4.640 0.020 0.000 0.202 176 D C 1.624 177.988 176.300 0.107 0.000 0.974 176 D CA 0.333 54.357 54.000 0.039 0.000 0.841 176 D CB -0.260 40.567 40.800 0.044 0.000 0.953 176 D HN 0.202 nan 8.370 nan 0.000 0.478 177 F N 0.947 120.875 119.950 -0.037 0.000 2.187 177 F HA 0.046 4.585 4.527 0.020 0.000 0.295 177 F C 1.931 177.801 175.800 0.116 0.000 1.091 177 F CA 0.776 58.800 58.000 0.040 0.000 1.308 177 F CB -0.246 38.773 39.000 0.030 0.000 1.030 177 F HN -0.138 nan 8.300 nan 0.000 0.487 178 L N 0.728 121.937 121.223 -0.024 0.000 2.079 178 L HA -0.246 4.105 4.340 0.020 0.000 0.210 178 L C 2.288 179.154 176.870 -0.007 0.000 1.081 178 L CA 1.860 56.618 54.840 -0.137 0.000 0.752 178 L CB -0.995 40.789 42.059 -0.459 0.000 0.896 178 L HN 0.189 nan 8.230 nan 0.000 0.433 179 K N 0.653 121.035 120.400 -0.030 0.000 2.442 179 K HA -0.114 4.218 4.320 0.020 0.000 0.198 179 K C 1.556 178.103 176.600 -0.088 0.000 1.044 179 K CA 1.221 57.496 56.287 -0.021 0.000 0.948 179 K CB -0.285 32.202 32.500 -0.022 0.000 0.762 179 K HN 0.325 nan 8.250 nan 0.000 0.472 180 L N 0.005 121.102 121.223 -0.209 0.000 2.591 180 L HA 0.263 4.614 4.340 0.020 0.000 0.228 180 L C -0.083 176.380 176.870 -0.677 0.000 1.133 180 L CA -0.265 54.295 54.840 -0.466 0.000 0.880 180 L CB -0.066 41.594 42.059 -0.666 0.000 1.033 180 L HN 0.060 nan 8.230 nan 0.000 0.450 181 F N -1.396 118.451 119.950 -0.171 0.000 2.598 181 F HA 0.288 4.826 4.527 0.019 0.000 0.327 181 F C 1.126 176.899 175.800 -0.045 0.000 1.057 181 F CA -0.918 57.009 58.000 -0.122 0.000 0.957 181 F CB 0.877 39.782 39.000 -0.159 0.000 1.278 181 F HN -0.234 nan 8.300 nan 0.000 0.484 182 D N -0.180 120.321 120.400 0.168 0.000 2.249 182 D HA 0.021 4.673 4.640 0.020 0.000 0.205 182 D C 0.319 176.664 176.300 0.074 0.000 0.962 182 D CA 1.015 55.065 54.000 0.083 0.000 0.860 182 D CB 0.298 41.128 40.800 0.051 0.000 0.955 182 D HN 0.422 nan 8.370 nan 0.000 0.505 183 S N -0.929 114.832 115.700 0.103 0.000 2.615 183 S HA 0.619 5.101 4.470 0.020 0.000 0.269 183 S C -1.125 173.539 174.600 0.107 0.000 1.161 183 S CA -1.007 57.209 58.200 0.027 0.000 0.817 183 S CB 2.113 65.296 63.200 -0.027 0.000 1.131 183 S HN 0.221 nan 8.310 nan 0.000 0.467 184 Y N -1.510 118.764 120.300 -0.043 0.000 2.750 184 Y HA 0.831 5.393 4.550 0.021 0.000 0.335 184 Y C -1.326 174.547 175.900 -0.045 0.000 1.252 184 Y CA -0.915 57.141 58.100 -0.074 0.000 1.064 184 Y CB 0.835 39.242 38.460 -0.089 0.000 1.321 184 Y HN 0.941 nan 8.280 nan 0.000 0.451 185 E N 1.059 121.361 120.200 0.171 0.000 2.340 185 E HA 0.571 4.933 4.350 0.020 0.000 0.273 185 E C -1.660 175.051 176.600 0.185 0.000 0.891 185 E CA -1.194 55.255 56.400 0.083 0.000 0.757 185 E CB 2.053 31.772 29.700 0.031 0.000 1.231 185 E HN 0.757 nan 8.360 nan 0.000 0.439 186 R N 1.534 122.120 120.500 0.143 0.000 2.514 186 R HA 0.504 4.856 4.340 0.020 0.000 0.301 186 R C -0.285 176.069 176.300 0.089 0.000 0.962 186 R CA -0.644 55.535 56.100 0.133 0.000 0.882 186 R CB 1.712 32.100 30.300 0.147 0.000 1.143 186 R HN 0.378 nan 8.270 nan 0.000 0.452 187 V N -0.890 119.077 119.914 0.089 0.000 3.145 187 V HA 0.818 4.950 4.120 0.020 0.000 0.311 187 V C 0.415 176.565 176.094 0.094 0.000 1.238 187 V CA -0.617 61.730 62.300 0.079 0.000 1.066 187 V CB 1.298 33.163 31.823 0.070 0.000 1.144 187 V HN 0.762 nan 8.190 nan 0.000 0.465 188 G N 0.734 109.582 108.800 0.081 0.000 2.928 188 G HA2 0.167 4.139 3.960 0.020 0.000 0.163 188 G HA3 0.167 4.139 3.960 0.020 0.000 0.163 188 G C 0.561 175.523 174.900 0.104 0.000 1.573 188 G CA 0.319 45.467 45.100 0.081 0.000 1.084 188 G HN 1.102 nan 8.290 nan 0.000 0.569 189 N N -0.504 118.230 118.700 0.057 0.000 2.336 189 N HA 0.104 4.856 4.740 0.020 0.000 0.189 189 N C 0.096 175.614 175.510 0.013 0.000 1.113 189 N CA 0.112 53.185 53.050 0.039 0.000 0.858 189 N CB 0.298 38.731 38.487 -0.089 0.000 0.970 189 N HN 0.336 nan 8.380 nan 0.000 0.471 190 I N 0.757 121.342 120.570 0.026 0.000 2.498 190 I HA 0.317 4.499 4.170 0.020 0.000 0.290 190 I C -1.303 174.834 176.117 0.033 0.000 1.032 190 I CA -1.122 60.188 61.300 0.016 0.000 1.073 190 I CB 2.438 40.441 38.000 0.005 0.000 1.251 190 I HN -0.126 nan 8.210 nan 0.000 0.426 191 L N 6.345 127.578 121.223 0.016 0.000 2.349 191 L HA 0.522 4.874 4.340 0.020 0.000 0.278 191 L C -0.762 176.059 176.870 -0.082 0.000 0.996 191 L CA 0.059 54.894 54.840 -0.008 0.000 0.825 191 L CB 1.478 43.532 42.059 -0.008 0.000 1.243 191 L HN 0.522 nan 8.230 nan 0.000 0.412 192 E N 5.383 125.518 120.200 -0.109 0.000 2.179 192 E HA 0.570 4.932 4.350 0.020 0.000 0.275 192 E C -1.331 174.992 176.600 -0.462 0.000 0.945 192 E CA -0.624 55.563 56.400 -0.355 0.000 0.792 192 E CB 1.994 31.489 29.700 -0.342 0.000 1.125 192 E HN 0.522 nan 8.360 nan 0.000 0.397 193 L N 3.265 124.093 121.223 -0.658 0.000 2.341 193 L HA 0.397 4.749 4.340 0.020 0.000 0.278 193 L C -0.251 176.253 176.870 -0.609 0.000 1.005 193 L CA -0.524 54.058 54.840 -0.430 0.000 0.818 193 L CB 0.919 42.837 42.059 -0.235 0.000 1.259 193 L HN 0.676 nan 8.230 nan 0.000 0.418 194 F N 0.453 120.405 119.950 0.003 0.000 2.704 194 F HA 0.176 4.714 4.527 0.020 0.000 0.304 194 F C 0.906 176.741 175.800 0.058 0.000 1.094 194 F CA -0.344 57.710 58.000 0.090 0.000 1.275 194 F CB 0.632 39.701 39.000 0.114 0.000 1.073 194 F HN 0.525 nan 8.300 nan 0.000 0.586 195 E N -1.034 119.252 120.200 0.143 0.000 2.437 195 E HA 0.214 4.576 4.350 0.020 0.000 0.280 195 E C -1.120 175.506 176.600 0.043 0.000 1.044 195 E CA -1.219 55.236 56.400 0.092 0.000 0.826 195 E CB 1.157 30.918 29.700 0.101 0.000 1.358 195 E HN -0.174 nan 8.360 nan 0.000 0.459 196 K N 1.501 121.921 120.400 0.035 0.000 2.447 196 K HA 0.158 4.490 4.320 0.020 0.000 0.281 196 K C -2.119 174.494 176.600 0.022 0.000 1.031 196 K CA -1.267 55.032 56.287 0.021 0.000 1.019 196 K CB 0.106 32.620 32.500 0.023 0.000 0.918 196 K HN 0.282 nan 8.250 nan 0.000 0.476 197 P HA -0.006 nan 4.420 nan 0.000 0.263 197 P C -0.327 176.984 177.300 0.018 0.000 1.195 197 P CA 0.265 63.374 63.100 0.014 0.000 0.762 197 P CB 0.539 32.241 31.700 0.004 0.000 0.799 198 K N 1.606 122.019 120.400 0.021 0.000 2.166 198 K HA 0.038 4.370 4.320 0.020 0.000 0.201 198 K C 0.585 177.196 176.600 0.017 0.000 1.052 198 K CA 0.888 57.187 56.287 0.020 0.000 0.969 198 K CB 0.270 32.782 32.500 0.021 0.000 0.761 198 K HN 0.575 nan 8.250 nan 0.000 0.459 199 E N 0.643 120.852 120.200 0.015 0.000 2.320 199 E HA 0.239 4.600 4.350 0.020 0.000 0.264 199 E C -0.991 175.615 176.600 0.010 0.000 0.923 199 E CA -1.010 55.399 56.400 0.015 0.000 0.796 199 E CB 2.039 31.747 29.700 0.013 0.000 1.262 199 E HN -0.021 nan 8.360 nan 0.000 0.428 200 R N 1.657 122.165 120.500 0.014 0.000 2.442 200 R HA 0.161 4.513 4.340 0.020 0.000 0.291 200 R C -0.710 175.581 176.300 -0.015 0.000 1.069 200 R CA 0.293 56.397 56.100 0.006 0.000 1.022 200 R CB 0.519 30.840 30.300 0.035 0.000 0.976 200 R HN 0.383 nan 8.270 nan 0.000 0.443 201 K N 3.742 124.113 120.400 -0.048 0.000 2.565 201 K HA 0.206 4.537 4.320 0.020 0.000 0.251 201 K C -1.580 174.944 176.600 -0.126 0.000 0.956 201 K CA -0.730 55.517 56.287 -0.067 0.000 0.809 201 K CB 1.948 34.429 32.500 -0.031 0.000 1.267 201 K HN 0.376 nan 8.250 nan 0.000 0.438 202 V N 4.275 124.068 119.914 -0.203 0.000 2.455 202 V HA 0.232 4.364 4.120 0.020 0.000 0.273 202 V C -0.296 175.759 176.094 -0.065 0.000 1.045 202 V CA -0.502 61.654 62.300 -0.241 0.000 0.976 202 V CB 1.251 32.763 31.823 -0.519 0.000 0.993 202 V HN 0.444 nan 8.190 nan 0.000 0.475 203 V N 6.571 126.456 119.914 -0.049 0.000 2.407 203 V HA 0.442 4.574 4.120 0.020 0.000 0.291 203 V C 0.104 176.192 176.094 -0.011 0.000 1.018 203 V CA -0.381 61.917 62.300 -0.002 0.000 0.842 203 V CB 1.756 33.573 31.823 -0.010 0.000 0.996 203 V HN 0.637 nan 8.190 nan 0.000 0.426 207 V N 3.219 123.057 119.914 -0.126 0.000 2.508 207 V HA 0.606 4.738 4.120 0.020 0.000 0.281 207 V C 0.626 176.639 176.094 -0.135 0.000 1.041 207 V CA 1.736 63.854 62.300 -0.302 0.000 1.016 207 V CB -0.182 31.307 31.823 -0.557 0.000 0.984 207 V HN 1.096 nan 8.190 nan 0.000 0.478 208 Q N 0.000 119.738 119.800 -0.103 0.000 2.315 208 Q HA 0.000 4.352 4.340 0.020 0.000 0.214 208 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 208 Q CB 0.000 nan 28.738 nan 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481