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 3kx8_1_E DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFATGFX VGLXEWACVR DATA SEQUENCE AXAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TP 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.192 176.300 -0.181 0.000 0.893 6 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 6 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 7 V N 1.427 121.238 119.914 -0.171 0.000 2.673 7 V HA 0.654 4.774 4.120 0.000 0.000 0.303 7 V C 1.360 177.387 176.094 -0.111 0.000 1.046 7 V CA 1.979 64.174 62.300 -0.174 0.000 1.126 7 V CB 0.715 32.443 31.823 -0.158 0.000 0.934 7 V HN 2.777 nan 8.190 nan 0.000 0.487 8 G N 3.305 112.045 108.800 -0.099 0.000 2.259 8 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 8 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 8 G C 0.108 175.004 174.900 -0.008 0.000 1.001 8 G CA 0.200 45.275 45.100 -0.042 0.000 0.627 8 G HN 1.558 nan 8.290 nan 0.000 0.501 9 E N 1.295 121.486 120.200 -0.015 0.000 2.316 9 E HA 0.596 4.946 4.350 0.000 0.000 0.275 9 E C 0.125 176.802 176.600 0.128 0.000 1.029 9 E CA -0.432 55.998 56.400 0.050 0.000 0.871 9 E CB 0.770 30.501 29.700 0.051 0.000 1.022 9 E HN 0.500 nan 8.360 nan 0.000 0.418 10 R N 2.492 123.083 120.500 0.151 0.000 2.668 10 R HA 0.528 4.868 4.340 0.000 0.000 0.279 10 R C -1.080 175.382 176.300 0.270 0.000 0.976 10 R CA -0.711 55.507 56.100 0.195 0.000 0.978 10 R CB 1.342 31.709 30.300 0.112 0.000 1.133 10 R HN 0.616 nan 8.270 nan 0.000 0.484 11 F N 0.114 120.122 119.950 0.096 0.000 2.565 11 F HA 0.477 5.004 4.527 0.000 0.000 0.313 11 F C -1.033 174.763 175.800 -0.008 0.000 1.091 11 F CA -0.385 57.632 58.000 0.027 0.000 0.915 11 F CB 2.452 41.442 39.000 -0.017 0.000 1.208 11 F HN 0.312 nan 8.300 nan 0.000 0.453 12 T N 4.204 118.221 114.554 -0.895 0.000 2.861 12 T HA 0.422 4.772 4.350 0.000 0.000 0.287 12 T C -1.415 172.714 174.700 -0.952 0.000 1.003 12 T CA -0.566 61.142 62.100 -0.654 0.000 0.977 12 T CB 1.148 69.823 68.868 -0.322 0.000 0.996 12 T HN 0.792 nan 8.240 nan 0.000 0.448 13 H N -0.077 118.604 119.070 -0.648 0.000 2.928 13 H HA 0.743 5.299 4.556 0.000 0.000 0.371 13 H C -1.591 173.583 175.328 -0.257 0.000 1.186 13 H CA -1.237 54.532 56.048 -0.464 0.000 1.134 13 H CB 1.803 31.316 29.762 -0.416 0.000 1.824 13 H HN 0.303 nan 8.280 nan 0.000 0.554 14 D N 1.347 121.596 120.400 -0.252 0.000 2.252 14 D HA 0.299 4.939 4.640 0.000 0.000 0.245 14 D C -1.343 174.830 176.300 -0.212 0.000 1.009 14 D CA -0.308 53.568 54.000 -0.206 0.000 0.870 14 D CB 2.739 43.455 40.800 -0.139 0.000 1.251 14 D HN 0.407 nan 8.370 nan 0.000 0.460 15 F N 1.343 121.092 119.950 -0.336 0.000 2.787 15 F HA 0.196 4.723 4.527 0.000 0.000 0.340 15 F C -1.247 174.392 175.800 -0.268 0.000 1.232 15 F CA -0.720 57.092 58.000 -0.313 0.000 1.051 15 F CB 1.049 39.839 39.000 -0.349 0.000 1.330 15 F HN 0.027 nan 8.300 nan 0.000 0.522 16 V N 6.431 125.938 119.914 -0.679 0.000 2.479 16 V HA 0.113 4.233 4.120 0.000 0.000 0.281 16 V C 0.101 175.628 176.094 -0.945 0.000 1.031 16 V CA -0.397 61.535 62.300 -0.613 0.000 1.038 16 V CB 0.863 32.435 31.823 -0.418 0.000 0.981 16 V HN 0.507 nan 8.190 nan 0.000 0.478 17 V N 9.570 129.098 119.914 -0.645 0.000 2.446 17 V HA 0.160 4.280 4.120 0.000 0.000 0.276 17 V C -1.624 174.201 176.094 -0.448 0.000 1.030 17 V CA -0.973 60.984 62.300 -0.570 0.000 1.033 17 V CB 0.569 32.106 31.823 -0.477 0.000 0.993 17 V HN 0.782 nan 8.190 nan 0.000 0.477 18 P HA 0.350 nan 4.420 nan 0.000 0.281 18 P C -2.356 174.730 177.300 -0.356 0.000 1.264 18 P CA -2.235 60.614 63.100 -0.418 0.000 0.824 18 P CB 0.734 32.090 31.700 -0.574 0.000 1.092 19 P HA -0.167 nan 4.420 nan 0.000 0.218 19 P C 1.073 178.210 177.300 -0.272 0.000 1.146 19 P CA 1.597 64.623 63.100 -0.122 0.000 0.813 19 P CB -0.560 31.128 31.700 -0.021 0.000 0.778 20 H N -2.282 116.527 119.070 -0.435 0.000 2.555 20 H HA 0.255 4.811 4.556 0.000 0.000 0.283 20 H C 0.442 175.447 175.328 -0.537 0.000 1.037 20 H CA 0.227 55.756 56.048 -0.864 0.000 1.169 20 H CB -0.096 29.336 29.762 -0.550 0.000 1.375 20 H HN 0.002 nan 8.280 nan 0.000 0.582 21 K N 1.962 122.071 120.400 -0.485 0.000 2.514 21 K HA 0.114 4.434 4.320 0.000 0.000 0.207 21 K C 0.488 177.169 176.600 0.135 0.000 1.035 21 K CA 0.050 56.041 56.287 -0.493 0.000 1.113 21 K CB 0.902 33.228 32.500 -0.290 0.000 0.846 21 K HN 0.480 nan 8.250 nan 0.000 0.491 22 T N -3.357 111.357 114.554 0.266 0.000 2.881 22 T HA 0.221 4.571 4.350 0.000 0.000 0.278 22 T C 1.762 176.678 174.700 0.359 0.000 0.982 22 T CA -0.743 61.568 62.100 0.351 0.000 0.989 22 T CB 1.366 70.419 68.868 0.307 0.000 1.058 22 T HN -0.189 nan 8.240 nan 0.000 0.529 23 V N 1.872 121.880 119.914 0.157 0.000 2.277 23 V HA -0.303 3.817 4.120 0.000 0.000 0.253 23 V C 2.958 178.954 176.094 -0.163 0.000 1.067 23 V CA 2.615 64.833 62.300 -0.137 0.000 1.047 23 V CB -1.302 30.354 31.823 -0.280 0.000 0.649 23 V HN 0.986 nan 8.190 nan 0.000 0.447 24 R N -0.622 119.866 120.500 -0.020 0.000 2.237 24 R HA -0.116 4.224 4.340 0.000 0.000 0.219 24 R C 1.955 178.215 176.300 -0.067 0.000 1.080 24 R CA 1.602 57.680 56.100 -0.036 0.000 0.995 24 R CB -0.634 29.634 30.300 -0.054 0.000 0.875 24 R HN 0.596 nan 8.270 nan 0.000 0.462 25 H N 0.092 119.262 119.070 0.167 0.000 2.525 25 H HA 0.048 4.604 4.556 0.000 0.000 0.275 25 H C 1.844 177.316 175.328 0.240 0.000 0.984 25 H CA 0.604 56.787 56.048 0.224 0.000 1.264 25 H CB 0.332 30.254 29.762 0.266 0.000 1.432 25 H HN 0.144 nan 8.280 nan 0.000 0.549 26 L N 0.145 121.512 121.223 0.239 0.000 2.027 26 L HA -0.127 4.213 4.340 0.000 0.000 0.206 26 L C 0.011 176.727 176.870 -0.257 0.000 1.074 26 L CA 1.674 56.410 54.840 -0.174 0.000 0.745 26 L CB -0.098 41.710 42.059 -0.418 0.000 0.898 26 L HN 0.045 nan 8.230 nan 0.000 0.433 27 Y N -0.526 119.786 120.300 0.020 0.000 2.749 27 Y HA 0.328 4.878 4.550 0.000 0.000 0.343 27 Y C -1.704 174.252 175.900 0.093 0.000 1.015 27 Y CA -2.026 56.128 58.100 0.089 0.000 1.270 27 Y CB 0.619 39.187 38.460 0.179 0.000 1.097 27 Y HN 0.071 nan 8.280 nan 0.000 0.571 28 P HA -0.178 nan 4.420 nan 0.000 0.222 28 P C 0.931 178.291 177.300 0.099 0.000 1.147 28 P CA 1.319 64.468 63.100 0.082 0.000 0.790 28 P CB 0.409 32.138 31.700 0.048 0.000 0.780 29 E N -0.451 119.830 120.200 0.136 0.000 2.511 29 E HA -0.003 4.347 4.350 0.000 0.000 0.196 29 E C 0.287 176.941 176.600 0.089 0.000 1.066 29 E CA 0.201 56.666 56.400 0.109 0.000 0.871 29 E CB -0.384 29.386 29.700 0.116 0.000 0.863 29 E HN 0.035 nan 8.360 nan 0.000 0.520 30 S N 2.196 117.968 115.700 0.120 0.000 2.404 30 S HA 0.273 4.743 4.470 0.000 0.000 0.309 30 S C -1.875 172.737 174.600 0.022 0.000 1.076 30 S CA -1.671 56.540 58.200 0.018 0.000 1.095 30 S CB 1.311 64.499 63.200 -0.019 0.000 0.972 30 S HN -0.156 nan 8.310 nan 0.000 0.484 31 P HA -0.010 nan 4.420 nan 0.000 0.219 31 P C 0.769 178.078 177.300 0.016 0.000 1.150 31 P CA 0.822 63.929 63.100 0.011 0.000 0.814 31 P CB 0.172 31.869 31.700 -0.005 0.000 0.787 32 E N -1.435 118.723 120.200 -0.069 0.000 2.265 32 E HA -0.083 4.267 4.350 0.000 0.000 0.196 32 E C 1.435 178.074 176.600 0.064 0.000 0.996 32 E CA 0.979 57.336 56.400 -0.072 0.000 0.832 32 E CB -0.773 28.784 29.700 -0.238 0.000 0.756 32 E HN 0.384 nan 8.360 nan 0.000 0.491 33 F N -0.858 119.096 119.950 0.006 0.000 2.746 33 F HA 0.251 4.778 4.527 0.000 0.000 0.297 33 F C 2.046 177.893 175.800 0.078 0.000 1.113 33 F CA -0.179 57.765 58.000 -0.093 0.000 1.367 33 F CB 0.351 39.203 39.000 -0.246 0.000 1.111 33 F HN 0.037 nan 8.300 nan 0.000 0.590 34 A N 0.562 123.538 122.820 0.259 0.000 2.121 34 A HA -0.116 4.204 4.320 0.000 0.000 0.218 34 A C 1.776 179.467 177.584 0.177 0.000 1.154 34 A CA 1.930 54.067 52.037 0.167 0.000 0.679 34 A CB -0.830 18.232 19.000 0.103 0.000 0.795 34 A HN 0.407 nan 8.150 nan 0.000 0.458 35 E N -1.434 118.912 120.200 0.243 0.000 2.498 35 E HA 0.434 4.784 4.350 0.000 0.000 0.203 35 E C 0.192 176.927 176.600 0.226 0.000 1.013 35 E CA -0.724 55.789 56.400 0.189 0.000 0.927 35 E CB -0.406 29.371 29.700 0.130 0.000 1.012 35 E HN 0.450 nan 8.360 nan 0.000 0.482 36 F N 1.244 121.253 119.950 0.099 0.000 2.589 36 F HA 0.310 4.838 4.527 0.000 0.000 0.352 36 F C -1.562 174.272 175.800 0.057 0.000 1.168 36 F CA -1.836 56.214 58.000 0.083 0.000 1.353 36 F CB 0.546 39.596 39.000 0.083 0.000 1.116 36 F HN -0.012 nan 8.300 nan 0.000 0.608 37 P HA -0.067 nan 4.420 nan 0.000 0.263 37 P C -0.659 176.731 177.300 0.150 0.000 1.175 37 P CA 0.234 63.389 63.100 0.091 0.000 0.761 37 P CB 0.336 32.058 31.700 0.037 0.000 0.794 38 E N 2.094 122.366 120.200 0.120 0.000 1.842 38 E HA 0.140 4.490 4.350 0.000 0.000 0.278 38 E C 0.055 176.735 176.600 0.133 0.000 1.171 38 E CA 0.044 56.527 56.400 0.137 0.000 1.127 38 E CB -0.228 29.540 29.700 0.114 0.000 1.100 38 E HN 0.228 nan 8.360 nan 0.000 0.456 39 V N -0.961 119.052 119.914 0.165 0.000 2.914 39 V HA 0.441 4.561 4.120 0.000 0.000 0.314 39 V C -0.033 176.226 176.094 0.275 0.000 1.084 39 V CA -1.372 61.037 62.300 0.181 0.000 0.963 39 V CB 1.558 33.461 31.823 0.132 0.000 1.025 39 V HN 0.192 nan 8.190 nan 0.000 0.432 40 F N 3.517 123.542 119.950 0.125 0.000 2.569 40 F HA 0.486 5.013 4.527 0.000 0.000 0.395 40 F C 0.931 176.887 175.800 0.259 0.000 1.028 40 F CA 0.228 58.338 58.000 0.184 0.000 1.158 40 F CB -0.257 38.850 39.000 0.178 0.000 1.023 40 F HN 1.007 nan 8.300 nan 0.000 0.547 41 A N 5.129 128.006 122.820 0.096 0.000 2.407 41 A HA 0.276 4.596 4.320 0.000 0.000 0.248 41 A C 1.328 178.792 177.584 -0.201 0.000 1.082 41 A CA 0.194 52.215 52.037 -0.028 0.000 0.785 41 A CB 0.121 19.084 19.000 -0.061 0.000 1.020 41 A HN 0.886 nan 8.150 nan 0.000 0.489 42 T N 2.377 116.898 114.554 -0.054 0.000 2.720 42 T HA -0.129 4.221 4.350 0.000 0.000 0.268 42 T C 2.076 176.622 174.700 -0.256 0.000 1.037 42 T CA 2.044 64.075 62.100 -0.116 0.000 1.144 42 T CB -0.469 68.444 68.868 0.074 0.000 0.864 42 T HN 0.933 nan 8.240 nan 0.000 0.444 43 G N 0.881 109.523 108.800 -0.264 0.000 2.442 43 G HA2 -0.067 3.894 3.960 0.000 0.000 0.219 43 G HA3 -0.067 3.894 3.960 0.000 0.000 0.219 43 G C 0.489 175.168 174.900 -0.368 0.000 1.141 43 G CA 0.379 45.288 45.100 -0.318 0.000 0.763 43 G HN 0.330 nan 8.290 nan 0.000 0.554 47 G N 0.618 109.370 108.800 -0.080 0.000 2.432 47 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 47 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 47 G C 0.812 175.774 174.900 0.103 0.000 1.135 47 G CA 0.917 46.011 45.100 -0.010 0.000 0.767 47 G HN 0.319 nan 8.290 nan 0.000 0.550 51 W N 3.110 124.338 121.300 -0.119 0.000 2.338 51 W HA -0.038 4.622 4.660 0.000 0.000 0.304 51 W C 2.097 178.498 176.519 -0.195 0.000 1.212 51 W CA 2.522 59.821 57.345 -0.077 0.000 1.264 51 W CB -0.656 28.829 29.460 0.041 0.000 1.142 51 W HN 0.177 nan 8.180 nan 0.000 0.512 52 A N -0.442 122.242 122.820 -0.227 0.000 1.902 52 A HA -0.232 4.088 4.320 0.000 0.000 0.217 52 A C 2.180 179.546 177.584 -0.365 0.000 1.181 52 A CA 2.061 53.807 52.037 -0.485 0.000 0.623 52 A CB -1.435 17.364 19.000 -0.335 0.000 0.818 52 A HN 0.327 nan 8.150 nan 0.000 0.443 53 C N -1.399 117.618 119.300 -0.471 0.000 2.446 53 C HA -0.037 4.423 4.460 0.000 0.000 0.277 53 C C 2.731 177.397 174.990 -0.539 0.000 1.275 53 C CA 0.937 59.406 59.018 -0.916 0.000 1.727 53 C CB -1.217 25.935 27.740 -0.981 0.000 2.010 53 C HN 0.454 nan 8.230 nan 0.000 0.486 54 V N 0.822 120.590 119.914 -0.244 0.000 2.343 54 V HA -0.211 3.909 4.120 0.000 0.000 0.247 54 V C 2.591 178.608 176.094 -0.129 0.000 1.051 54 V CA 1.846 64.087 62.300 -0.099 0.000 1.036 54 V CB -0.620 31.214 31.823 0.018 0.000 0.654 54 V HN 0.505 nan 8.190 nan 0.000 0.451 55 R N -0.011 120.359 120.500 -0.216 0.000 2.092 55 R HA 0.048 4.388 4.340 0.000 0.000 0.231 55 R C 1.369 177.337 176.300 -0.553 0.000 1.119 55 R CA 0.885 56.758 56.100 -0.377 0.000 0.970 55 R CB -0.368 29.613 30.300 -0.532 0.000 0.864 55 R HN 0.541 nan 8.270 nan 0.000 0.440 59 P HA -0.003 nan 4.420 nan 0.000 0.228 59 P C 0.397 177.485 177.300 -0.354 0.000 1.151 59 P CA 1.122 64.061 63.100 -0.268 0.000 0.770 59 P CB -0.246 31.193 31.700 -0.435 0.000 0.786 60 Y N -2.145 118.151 120.300 -0.008 0.000 2.467 60 Y HA 0.217 4.768 4.550 0.000 0.000 0.250 60 Y C 0.690 176.584 175.900 -0.009 0.000 1.155 60 Y CA -0.691 57.407 58.100 -0.004 0.000 1.249 60 Y CB 0.117 38.580 38.460 0.005 0.000 1.146 60 Y HN -0.156 nan 8.280 nan 0.000 0.524 61 L N 1.500 122.777 121.223 0.090 0.000 2.292 61 L HA 0.241 4.581 4.340 0.000 0.000 0.284 61 L C 0.212 177.094 176.870 0.020 0.000 1.065 61 L CA -0.911 53.956 54.840 0.045 0.000 0.806 61 L CB 0.477 42.551 42.059 0.024 0.000 1.175 61 L HN 0.041 nan 8.230 nan 0.000 0.431 62 E N 4.413 124.622 120.200 0.016 0.000 2.398 62 E HA 0.176 4.526 4.350 0.000 0.000 0.263 62 E C -2.133 174.479 176.600 0.020 0.000 1.046 62 E CA -1.961 54.451 56.400 0.020 0.000 0.908 62 E CB -0.016 29.703 29.700 0.032 0.000 0.963 62 E HN 0.313 nan 8.360 nan 0.000 0.431 63 P HA -0.001 nan 4.420 nan 0.000 0.265 63 P C 0.577 177.906 177.300 0.048 0.000 1.187 63 P CA 1.042 64.158 63.100 0.028 0.000 0.766 63 P CB 0.382 32.097 31.700 0.025 0.000 0.820 64 G N 1.072 109.900 108.800 0.048 0.000 2.148 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 64 G C -0.036 174.911 174.900 0.080 0.000 0.981 64 G CA -0.150 44.995 45.100 0.074 0.000 0.670 64 G HN 0.569 nan 8.290 nan 0.000 0.528 65 E N -0.598 119.617 120.200 0.025 0.000 2.221 65 E HA 0.656 5.006 4.350 0.000 0.000 0.268 65 E C 0.534 177.114 176.600 -0.034 0.000 0.933 65 E CA -0.164 56.212 56.400 -0.039 0.000 0.809 65 E CB 1.844 31.494 29.700 -0.084 0.000 1.190 65 E HN 0.460 nan 8.360 nan 0.000 0.406 66 G N 0.239 109.001 108.800 -0.064 0.000 2.827 66 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 66 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 66 G C -1.197 173.645 174.900 -0.097 0.000 1.362 66 G CA -0.501 44.559 45.100 -0.066 0.000 0.809 66 G HN 0.488 nan 8.290 nan 0.000 0.522 67 S N -1.455 114.183 115.700 -0.104 0.000 2.618 67 S HA 0.840 5.310 4.470 0.000 0.000 0.277 67 S C -1.271 173.235 174.600 -0.157 0.000 1.138 67 S CA -0.771 57.361 58.200 -0.113 0.000 0.844 67 S CB 1.886 65.059 63.200 -0.045 0.000 1.127 67 S HN 0.664 nan 8.310 nan 0.000 0.474 68 L N 1.067 122.197 121.223 -0.155 0.000 2.408 68 L HA 0.670 5.010 4.340 0.000 0.000 0.268 68 L C 0.564 177.398 176.870 -0.060 0.000 0.986 68 L CA -0.975 53.780 54.840 -0.142 0.000 0.820 68 L CB 2.231 44.143 42.059 -0.245 0.000 1.303 68 L HN 1.047 nan 8.230 nan 0.000 0.411 69 G N -0.188 108.624 108.800 0.019 0.000 2.378 69 G HA2 0.367 4.327 3.960 0.000 0.000 0.255 69 G HA3 0.367 4.327 3.960 0.000 0.000 0.255 69 G C 0.682 175.609 174.900 0.045 0.000 1.270 69 G CA 0.290 45.442 45.100 0.086 0.000 0.876 69 G HN 0.755 nan 8.290 nan 0.000 0.521 70 T N -1.617 112.934 114.554 -0.005 0.000 2.975 70 T HA 0.611 4.961 4.350 0.000 0.000 0.257 70 T C 0.575 175.294 174.700 0.033 0.000 1.003 70 T CA 0.628 62.733 62.100 0.009 0.000 0.932 70 T CB 0.525 69.384 68.868 -0.016 0.000 1.087 70 T HN 1.422 nan 8.240 nan 0.000 0.512 71 A N 0.510 123.364 122.820 0.056 0.000 2.594 71 A HA 0.766 5.086 4.320 0.000 0.000 0.296 71 A C -2.142 175.562 177.584 0.199 0.000 1.061 71 A CA -0.800 51.291 52.037 0.090 0.000 0.689 71 A CB 1.438 20.470 19.000 0.053 0.000 1.280 71 A HN 0.393 nan 8.150 nan 0.000 0.406 72 I N 0.864 121.527 120.570 0.155 0.000 2.548 72 I HA 0.645 4.815 4.170 0.000 0.000 0.287 72 I C -1.268 174.899 176.117 0.084 0.000 1.103 72 I CA -0.204 61.187 61.300 0.151 0.000 1.049 72 I CB 1.731 39.779 38.000 0.081 0.000 1.232 72 I HN 0.863 nan 8.210 nan 0.000 0.429 73 C N 8.810 128.160 119.300 0.083 0.000 2.654 73 C HA 0.825 5.285 4.460 0.000 0.000 0.315 73 C C -0.962 174.061 174.990 0.054 0.000 1.054 73 C CA -0.267 58.787 59.018 0.060 0.000 1.419 73 C CB -0.404 27.372 27.740 0.060 0.000 1.889 73 C HN 0.670 nan 8.230 nan 0.000 0.447 74 V N 3.395 123.332 119.914 0.038 0.000 2.962 74 V HA 0.899 5.019 4.120 0.000 0.000 0.313 74 V C 0.041 176.159 176.094 0.041 0.000 1.099 74 V CA -0.298 62.021 62.300 0.031 0.000 0.971 74 V CB 1.618 33.438 31.823 -0.005 0.000 1.028 74 V HN 0.739 nan 8.190 nan 0.000 0.430 75 T N -0.342 114.244 114.554 0.054 0.000 2.918 75 T HA 0.568 4.918 4.350 0.000 0.000 0.283 75 T C -0.450 174.323 174.700 0.122 0.000 1.001 75 T CA -0.276 61.873 62.100 0.081 0.000 1.041 75 T CB 1.059 69.971 68.868 0.073 0.000 1.028 75 T HN 1.088 nan 8.240 nan 0.000 0.511 76 H N 0.717 119.805 119.070 0.029 0.000 2.953 76 H HA 0.366 4.923 4.556 0.000 0.000 0.290 76 H C 0.616 175.964 175.328 0.033 0.000 1.113 76 H CA -0.636 55.431 56.048 0.032 0.000 1.454 76 H CB 0.920 30.696 29.762 0.023 0.000 1.525 76 H HN 0.924 nan 8.280 nan 0.000 0.505 77 T N 1.102 115.772 114.554 0.193 0.000 3.054 77 T HA 0.550 4.900 4.350 0.000 0.000 0.255 77 T C 0.432 175.151 174.700 0.032 0.000 1.035 77 T CA 0.188 62.335 62.100 0.080 0.000 0.941 77 T CB 0.591 69.503 68.868 0.072 0.000 1.026 77 T HN 0.440 nan 8.240 nan 0.000 0.533 78 A N 0.305 123.143 122.820 0.030 0.000 2.605 78 A HA 0.844 5.165 4.320 0.000 0.000 0.294 78 A C -1.011 176.558 177.584 -0.025 0.000 1.062 78 A CA -0.671 51.362 52.037 -0.008 0.000 0.682 78 A CB 0.833 19.832 19.000 -0.001 0.000 1.278 78 A HN 0.736 nan 8.150 nan 0.000 0.410 79 A N 0.368 123.171 122.820 -0.030 0.000 2.312 79 A HA 0.843 5.163 4.320 0.000 0.000 0.328 79 A C -0.133 177.482 177.584 0.052 0.000 1.158 79 A CA -0.363 51.669 52.037 -0.008 0.000 0.821 79 A CB 0.743 19.729 19.000 -0.023 0.000 1.170 79 A HN 1.035 nan 8.150 nan 0.000 0.490 80 T N 4.575 119.201 114.554 0.120 0.000 2.864 80 T HA 0.544 4.894 4.350 0.000 0.000 0.299 80 T C -2.797 171.957 174.700 0.090 0.000 1.011 80 T CA -0.851 61.308 62.100 0.098 0.000 0.975 80 T CB 1.434 70.378 68.868 0.127 0.000 0.962 80 T HN 0.573 nan 8.240 nan 0.000 0.448 81 P HA 0.344 nan 4.420 nan 0.000 0.274 81 P C -2.833 174.448 177.300 -0.031 0.000 1.237 81 P CA -1.894 61.218 63.100 0.020 0.000 0.793 81 P CB -0.346 31.357 31.700 0.006 0.000 0.977 82 P HA 0.074 nan 4.420 nan 0.000 0.265 82 P C 1.057 178.291 177.300 -0.110 0.000 1.187 82 P CA 1.343 64.383 63.100 -0.102 0.000 0.766 82 P CB -0.184 31.471 31.700 -0.076 0.000 0.820 83 G N 0.675 109.379 108.800 -0.159 0.000 2.259 83 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 83 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 83 G C -0.250 174.567 174.900 -0.138 0.000 1.001 83 G CA -0.494 44.524 45.100 -0.137 0.000 0.627 83 G HN 0.465 nan 8.290 nan 0.000 0.501 84 L N 2.039 123.177 121.223 -0.142 0.000 2.418 84 L HA 0.644 4.984 4.340 0.000 0.000 0.265 84 L C 0.782 177.544 176.870 -0.179 0.000 1.143 84 L CA 0.103 54.866 54.840 -0.129 0.000 0.809 84 L CB 1.174 43.175 42.059 -0.098 0.000 1.124 84 L HN 0.130 nan 8.230 nan 0.000 0.456 85 T N 2.273 116.744 114.554 -0.138 0.000 2.744 85 T HA 0.423 4.773 4.350 0.000 0.000 0.291 85 T C -0.198 174.437 174.700 -0.108 0.000 0.957 85 T CA -0.399 61.609 62.100 -0.152 0.000 1.002 85 T CB 0.872 69.669 68.868 -0.118 0.000 0.919 85 T HN 0.238 nan 8.240 nan 0.000 0.468 86 V N 4.739 124.573 119.914 -0.132 0.000 2.406 86 V HA 0.281 4.402 4.120 0.000 0.000 0.272 86 V C 0.604 176.679 176.094 -0.033 0.000 1.043 86 V CA -0.429 61.832 62.300 -0.065 0.000 0.915 86 V CB 1.135 32.896 31.823 -0.103 0.000 0.988 86 V HN 0.927 nan 8.190 nan 0.000 0.466 87 T N 5.245 119.805 114.554 0.009 0.000 2.749 87 T HA 0.472 4.822 4.350 0.000 0.000 0.287 87 T C -0.194 174.524 174.700 0.029 0.000 0.970 87 T CA -0.271 61.822 62.100 -0.011 0.000 0.980 87 T CB 1.299 70.154 68.868 -0.022 0.000 0.924 87 T HN 0.334 nan 8.240 nan 0.000 0.456 88 V N 4.297 124.230 119.914 0.031 0.000 2.394 88 V HA 0.421 4.541 4.120 0.000 0.000 0.282 88 V C 0.409 176.515 176.094 0.020 0.000 1.031 88 V CA -0.638 61.703 62.300 0.068 0.000 0.881 88 V CB 1.710 33.614 31.823 0.134 0.000 0.982 88 V HN 0.926 nan 8.190 nan 0.000 0.451 89 T N 4.502 119.071 114.554 0.025 0.000 2.771 89 T HA 0.675 5.025 4.350 0.000 0.000 0.281 89 T C -0.019 174.725 174.700 0.073 0.000 0.982 89 T CA -0.283 61.828 62.100 0.017 0.000 0.978 89 T CB 1.431 70.313 68.868 0.023 0.000 0.930 89 T HN 0.868 nan 8.240 nan 0.000 0.447 90 A N 3.183 126.067 122.820 0.107 0.000 2.287 90 A HA 0.643 4.963 4.320 0.000 0.000 0.317 90 A C -0.193 177.624 177.584 0.390 0.000 1.220 90 A CA -0.710 51.456 52.037 0.216 0.000 0.835 90 A CB 0.702 19.724 19.000 0.035 0.000 1.180 90 A HN 0.807 nan 8.150 nan 0.000 0.500 91 E N 2.885 123.325 120.200 0.401 0.000 2.165 91 E HA 0.402 4.752 4.350 0.000 0.000 0.266 91 E C -1.408 175.306 176.600 0.190 0.000 0.889 91 E CA -0.788 55.779 56.400 0.278 0.000 0.756 91 E CB 1.216 31.001 29.700 0.141 0.000 1.131 91 E HN 0.633 nan 8.360 nan 0.000 0.411 92 L N 5.408 126.579 121.223 -0.087 0.000 2.418 92 L HA 0.144 4.485 4.340 0.000 0.000 0.274 92 L C 0.850 177.533 176.870 -0.312 0.000 1.135 92 L CA 0.382 54.874 54.840 -0.580 0.000 0.870 92 L CB 0.381 41.948 42.059 -0.821 0.000 1.154 92 L HN 0.577 nan 8.230 nan 0.000 0.462 93 R N 2.020 122.346 120.500 -0.291 0.000 2.175 93 R HA 0.294 4.634 4.340 0.000 0.000 0.202 93 R C -0.149 176.046 176.300 -0.175 0.000 1.018 93 R CA 0.832 56.835 56.100 -0.163 0.000 1.029 93 R CB -0.096 30.152 30.300 -0.087 0.000 0.959 93 R HN 0.795 nan 8.270 nan 0.000 0.480 94 S N -0.933 114.623 115.700 -0.239 0.000 2.543 94 S HA 0.463 4.933 4.470 0.000 0.000 0.273 94 S C -0.793 173.659 174.600 -0.247 0.000 1.152 94 S CA -0.951 57.131 58.200 -0.198 0.000 0.910 94 S CB 2.176 65.297 63.200 -0.131 0.000 1.105 94 S HN -0.167 nan 8.310 nan 0.000 0.465 95 V N 1.564 121.353 119.914 -0.208 0.000 2.417 95 V HA 0.721 4.841 4.120 0.000 0.000 0.291 95 V C -0.341 175.678 176.094 -0.124 0.000 1.024 95 V CA -0.441 61.748 62.300 -0.186 0.000 0.861 95 V CB 1.284 32.991 31.823 -0.194 0.000 0.985 95 V HN 1.022 nan 8.190 nan 0.000 0.436 96 E N 2.894 123.033 120.200 -0.101 0.000 2.923 96 E HA 0.548 4.898 4.350 0.000 0.000 0.266 96 E C 0.416 176.982 176.600 -0.057 0.000 1.157 96 E CA 0.744 57.101 56.400 -0.071 0.000 0.795 96 E CB 0.953 30.616 29.700 -0.062 0.000 1.454 96 E HN 1.094 nan 8.360 nan 0.000 0.386 97 G N 1.543 110.311 108.800 -0.053 0.000 2.554 97 G HA2 -0.341 3.619 3.960 0.000 0.000 0.253 97 G HA3 -0.341 3.619 3.960 0.000 0.000 0.253 97 G C 0.716 175.588 174.900 -0.046 0.000 1.172 97 G CA 0.004 45.080 45.100 -0.039 0.000 0.950 97 G HN 0.606 nan 8.290 nan 0.000 0.557 98 R N 0.454 120.931 120.500 -0.039 0.000 2.568 98 R HA 0.763 5.103 4.340 0.000 0.000 0.288 98 R C 1.009 177.280 176.300 -0.049 0.000 1.077 98 R CA 1.962 58.035 56.100 -0.046 0.000 1.102 98 R CB -0.798 29.476 30.300 -0.044 0.000 1.278 98 R HN 2.017 nan 8.270 nan 0.000 0.560 99 R N 0.569 121.036 120.500 -0.056 0.000 2.451 99 R HA 0.739 5.079 4.340 0.000 0.000 0.307 99 R C -1.189 175.057 176.300 -0.090 0.000 0.965 99 R CA -0.597 55.468 56.100 -0.059 0.000 0.865 99 R CB 0.513 30.784 30.300 -0.050 0.000 1.174 99 R HN 0.243 nan 8.270 nan 0.000 0.455 100 L N 1.110 122.279 121.223 -0.089 0.000 2.322 100 L HA 0.709 5.049 4.340 0.000 0.000 0.281 100 L C 0.559 177.319 176.870 -0.183 0.000 1.014 100 L CA -0.750 53.977 54.840 -0.189 0.000 0.815 100 L CB 2.366 44.332 42.059 -0.155 0.000 1.247 100 L HN 0.631 nan 8.230 nan 0.000 0.421 101 S N 2.104 117.628 115.700 -0.293 0.000 2.478 101 S HA 0.690 5.161 4.470 0.000 0.000 0.312 101 S C -1.570 172.873 174.600 -0.262 0.000 1.094 101 S CA -0.458 57.644 58.200 -0.164 0.000 1.081 101 S CB 0.390 63.533 63.200 -0.095 0.000 1.007 101 S HN 0.403 nan 8.310 nan 0.000 0.475 102 W N 3.329 124.617 121.300 -0.019 0.000 2.606 102 W HA 0.570 5.230 4.660 0.000 0.000 0.332 102 W C 0.279 176.824 176.519 0.045 0.000 1.052 102 W CA -0.978 56.380 57.345 0.021 0.000 1.223 102 W CB 0.977 30.473 29.460 0.060 0.000 1.383 102 W HN 0.603 nan 8.180 nan 0.000 0.524 103 R N 2.509 123.169 120.500 0.267 0.000 2.254 103 R HA 0.582 4.922 4.340 0.000 0.000 0.318 103 R C -0.873 175.557 176.300 0.217 0.000 1.031 103 R CA -0.401 55.813 56.100 0.191 0.000 0.905 103 R CB 0.633 31.003 30.300 0.118 0.000 1.050 103 R HN 0.457 nan 8.270 nan 0.000 0.456 104 V N 0.560 120.574 119.914 0.167 0.000 2.769 104 V HA 0.782 4.902 4.120 0.000 0.000 0.312 104 V C -0.619 175.530 176.094 0.092 0.000 1.061 104 V CA -0.727 61.649 62.300 0.127 0.000 0.931 104 V CB 1.859 33.742 31.823 0.101 0.000 1.010 104 V HN 0.733 nan 8.190 nan 0.000 0.433 105 S N 1.674 117.423 115.700 0.082 0.000 2.541 105 S HA 0.918 5.388 4.470 0.000 0.000 0.271 105 S C -0.695 173.954 174.600 0.083 0.000 1.133 105 S CA 0.175 58.422 58.200 0.079 0.000 0.876 105 S CB 1.707 64.955 63.200 0.079 0.000 1.105 105 S HN 2.046 nan 8.310 nan 0.000 0.470 106 A N 3.154 126.032 122.820 0.096 0.000 2.515 106 A HA 0.803 5.123 4.320 0.000 0.000 0.298 106 A C -1.524 176.153 177.584 0.155 0.000 1.059 106 A CA -0.479 51.627 52.037 0.116 0.000 0.698 106 A CB 1.523 20.588 19.000 0.107 0.000 1.289 106 A HN 0.849 nan 8.150 nan 0.000 0.404 107 H N 0.956 120.051 119.070 0.042 0.000 2.894 107 H HA 0.366 4.922 4.556 0.000 0.000 0.367 107 H C -1.231 174.107 175.328 0.016 0.000 1.144 107 H CA -0.111 55.956 56.048 0.032 0.000 1.180 107 H CB 2.341 32.110 29.762 0.013 0.000 1.758 107 H HN 0.792 nan 8.280 nan 0.000 0.541 108 D N 1.617 121.971 120.400 -0.077 0.000 2.463 108 D HA 0.175 4.815 4.640 0.000 0.000 0.224 108 D C 1.379 177.714 176.300 0.057 0.000 1.174 108 D CA 0.343 54.339 54.000 -0.007 0.000 0.829 108 D CB 0.201 40.972 40.800 -0.047 0.000 0.993 108 D HN 0.914 nan 8.370 nan 0.000 0.497 109 G N -0.757 108.236 108.800 0.321 0.000 2.234 109 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 109 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 109 G C 0.877 175.902 174.900 0.209 0.000 0.987 109 G CA 0.524 45.784 45.100 0.267 0.000 0.625 109 G HN 0.392 nan 8.290 nan 0.000 0.532 110 V N -0.466 119.479 119.914 0.051 0.000 2.996 110 V HA 0.312 4.433 4.120 0.000 0.000 0.235 110 V C 0.610 176.648 176.094 -0.094 0.000 1.205 110 V CA 1.389 63.692 62.300 0.006 0.000 1.225 110 V CB 0.552 32.361 31.823 -0.023 0.000 0.995 110 V HN 0.332 nan 8.190 nan 0.000 0.484 111 D N 0.053 120.252 120.400 -0.334 0.000 2.547 111 D HA 0.354 4.994 4.640 0.000 0.000 0.231 111 D C -0.814 175.029 176.300 -0.762 0.000 1.099 111 D CA -0.497 53.282 54.000 -0.368 0.000 0.901 111 D CB 1.781 42.485 40.800 -0.161 0.000 1.478 111 D HN 0.078 nan 8.370 nan 0.000 0.471 112 E N 1.171 121.145 120.200 -0.377 0.000 2.376 112 E HA 0.120 4.470 4.350 0.000 0.000 0.266 112 E C 0.954 177.521 176.600 -0.054 0.000 1.009 112 E CA 0.051 56.371 56.400 -0.133 0.000 0.902 112 E CB 1.251 30.988 29.700 0.062 0.000 0.972 112 E HN 0.484 nan 8.360 nan 0.000 0.439 113 I N -0.968 119.612 120.570 0.017 0.000 4.187 113 I HA 0.411 4.581 4.170 0.000 0.000 0.326 113 I C 0.697 176.926 176.117 0.187 0.000 1.302 113 I CA -0.156 61.220 61.300 0.126 0.000 1.196 113 I CB 0.989 39.097 38.000 0.180 0.000 1.095 113 I HN 0.360 nan 8.210 nan 0.000 0.411 114 G N 0.810 109.674 108.800 0.108 0.000 2.556 114 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 114 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 114 G C -1.379 173.559 174.900 0.063 0.000 1.516 114 G CA 0.090 45.235 45.100 0.075 0.000 0.824 114 G HN 0.424 nan 8.290 nan 0.000 0.535 115 S N -0.788 114.946 115.700 0.057 0.000 2.565 115 S HA 0.989 5.459 4.470 0.000 0.000 0.269 115 S C 0.071 174.705 174.600 0.057 0.000 1.153 115 S CA 0.409 58.645 58.200 0.061 0.000 0.835 115 S CB 1.806 65.046 63.200 0.067 0.000 1.122 115 S HN 2.636 nan 8.310 nan 0.000 0.462 116 G N 0.428 109.269 108.800 0.068 0.000 2.512 116 G HA2 0.516 4.476 3.960 0.000 0.000 0.181 116 G HA3 0.516 4.476 3.960 0.000 0.000 0.181 116 G C -1.365 173.594 174.900 0.098 0.000 1.173 116 G CA -0.024 45.119 45.100 0.072 0.000 0.988 116 G HN 1.060 nan 8.290 nan 0.000 0.485 117 T N -0.162 114.459 114.554 0.112 0.000 2.912 117 T HA 0.646 4.996 4.350 0.000 0.000 0.299 117 T C -1.704 173.125 174.700 0.216 0.000 1.052 117 T CA -0.285 61.905 62.100 0.150 0.000 0.996 117 T CB 1.719 70.649 68.868 0.103 0.000 1.070 117 T HN 0.835 nan 8.240 nan 0.000 0.465 118 H N 1.661 120.817 119.070 0.144 0.000 2.667 118 H HA 0.498 5.054 4.556 0.000 0.000 0.353 118 H C -0.922 174.535 175.328 0.216 0.000 1.072 118 H CA -0.631 55.498 56.048 0.135 0.000 1.214 118 H CB 1.137 30.948 29.762 0.082 0.000 1.600 118 H HN 0.447 nan 8.280 nan 0.000 0.527 119 E N 4.580 124.619 120.200 -0.268 0.000 2.207 119 E HA 0.519 4.869 4.350 0.000 0.000 0.270 119 E C -0.390 175.984 176.600 -0.376 0.000 0.927 119 E CA -0.972 55.308 56.400 -0.200 0.000 0.799 119 E CB 2.636 32.294 29.700 -0.071 0.000 1.172 119 E HN 0.565 nan 8.360 nan 0.000 0.404 120 R N 0.259 120.664 120.500 -0.157 0.000 2.808 120 R HA 0.729 5.069 4.340 0.000 0.000 0.272 120 R C -1.218 175.053 176.300 -0.048 0.000 0.995 120 R CA -0.987 55.047 56.100 -0.110 0.000 0.917 120 R CB 2.290 32.572 30.300 -0.029 0.000 1.217 120 R HN 0.551 nan 8.270 nan 0.000 0.471 121 A N 1.491 124.277 122.820 -0.057 0.000 2.343 121 A HA 0.492 4.812 4.320 0.000 0.000 0.308 121 A C -0.477 177.062 177.584 -0.074 0.000 1.092 121 A CA -0.694 51.308 52.037 -0.058 0.000 0.751 121 A CB 1.351 20.317 19.000 -0.056 0.000 1.203 121 A HN 0.382 nan 8.150 nan 0.000 0.452 122 V N 3.620 123.493 119.914 -0.069 0.000 2.521 122 V HA 0.262 4.382 4.120 0.000 0.000 0.286 122 V C 0.272 176.288 176.094 -0.130 0.000 1.034 122 V CA 0.411 62.653 62.300 -0.097 0.000 1.045 122 V CB -0.274 31.491 31.823 -0.097 0.000 0.974 122 V HN 0.701 nan 8.190 nan 0.000 0.480 123 I N 1.018 121.497 120.570 -0.153 0.000 2.530 123 I HA 0.588 4.758 4.170 0.000 0.000 0.297 123 I C -0.221 175.815 176.117 -0.134 0.000 1.011 123 I CA -0.957 60.267 61.300 -0.126 0.000 1.107 123 I CB 1.392 39.288 38.000 -0.172 0.000 1.285 123 I HN 0.464 nan 8.210 nan 0.000 0.436 124 H N 4.189 123.273 119.070 0.024 0.000 2.899 124 H HA 0.182 4.738 4.556 0.000 0.000 0.303 124 H C 0.684 176.056 175.328 0.074 0.000 1.042 124 H CA 0.081 56.154 56.048 0.041 0.000 1.479 124 H CB 1.390 31.178 29.762 0.044 0.000 1.493 124 H HN 0.619 nan 8.280 nan 0.000 0.534 125 L N 2.676 123.996 121.223 0.162 0.000 2.622 125 L HA -0.094 4.247 4.340 0.000 0.000 0.233 125 L C 1.501 178.486 176.870 0.191 0.000 1.156 125 L CA 0.960 55.889 54.840 0.149 0.000 0.866 125 L CB 0.146 42.260 42.059 0.091 0.000 0.980 125 L HN 0.637 nan 8.230 nan 0.000 0.448 126 E N -0.587 119.717 120.200 0.174 0.000 2.288 126 E HA -0.080 4.270 4.350 0.000 0.000 0.200 126 E C 1.811 178.475 176.600 0.106 0.000 0.880 126 E CA 0.319 56.789 56.400 0.118 0.000 0.971 126 E CB 0.074 29.821 29.700 0.078 0.000 0.954 126 E HN 0.072 nan 8.360 nan 0.000 0.489 127 K N -0.513 119.962 120.400 0.125 0.000 2.585 127 K HA -0.108 4.212 4.320 0.000 0.000 0.194 127 K C 1.117 177.812 176.600 0.158 0.000 1.037 127 K CA 0.640 56.993 56.287 0.109 0.000 0.964 127 K CB -0.048 32.518 32.500 0.110 0.000 0.787 127 K HN 0.158 nan 8.250 nan 0.000 0.488 128 F N 0.548 120.524 119.950 0.043 0.000 2.419 128 F HA 0.122 4.649 4.527 0.000 0.000 0.283 128 F C 1.617 177.430 175.800 0.022 0.000 1.044 128 F CA 0.273 58.293 58.000 0.033 0.000 1.376 128 F CB -0.076 38.944 39.000 0.034 0.000 1.131 128 F HN -0.028 nan 8.300 nan 0.000 0.585 129 N N 0.904 119.615 118.700 0.019 0.000 2.364 129 N HA -0.095 4.645 4.740 0.000 0.000 0.183 129 N C 1.685 177.116 175.510 -0.132 0.000 1.022 129 N CA 1.217 54.224 53.050 -0.071 0.000 0.883 129 N CB -0.241 38.278 38.487 0.053 0.000 0.965 129 N HN 0.461 nan 8.380 nan 0.000 0.438 130 A N 0.679 123.439 122.820 -0.100 0.000 1.924 130 A HA 0.039 4.359 4.320 0.000 0.000 0.211 130 A C 2.113 179.632 177.584 -0.107 0.000 1.198 130 A CA 0.560 52.551 52.037 -0.076 0.000 0.657 130 A CB -0.226 18.753 19.000 -0.034 0.000 0.852 130 A HN 0.091 nan 8.150 nan 0.000 0.454 131 K N -0.107 120.212 120.400 -0.134 0.000 2.127 131 K HA -0.163 4.157 4.320 0.000 0.000 0.208 131 K C 1.662 178.123 176.600 -0.231 0.000 1.047 131 K CA 1.813 58.002 56.287 -0.164 0.000 0.927 131 K CB -0.239 32.157 32.500 -0.174 0.000 0.716 131 K HN 0.272 nan 8.250 nan 0.000 0.450 132 V N 0.246 119.953 119.914 -0.345 0.000 2.488 132 V HA -0.131 3.990 4.120 0.000 0.000 0.246 132 V C 2.123 178.120 176.094 -0.161 0.000 1.046 132 V CA 1.410 63.525 62.300 -0.308 0.000 1.053 132 V CB -0.372 31.207 31.823 -0.406 0.000 0.679 132 V HN 0.279 nan 8.190 nan 0.000 0.458 133 R N 0.102 120.525 120.500 -0.129 0.000 2.148 133 R HA -0.142 4.198 4.340 0.000 0.000 0.227 133 R C 2.440 178.702 176.300 -0.062 0.000 1.103 133 R CA 1.507 57.561 56.100 -0.077 0.000 0.983 133 R CB -0.271 29.994 30.300 -0.059 0.000 0.874 133 R HN 0.694 nan 8.270 nan 0.000 0.451 134 Q N 1.627 121.385 119.800 -0.071 0.000 2.432 134 Q HA -0.096 4.245 4.340 0.000 0.000 0.205 134 Q C 1.525 177.497 176.000 -0.047 0.000 0.945 134 Q CA 1.458 57.230 55.803 -0.052 0.000 0.924 134 Q CB -0.290 28.418 28.738 -0.050 0.000 1.016 134 Q HN 0.589 nan 8.270 nan 0.000 0.503 135 K N -0.427 119.938 120.400 -0.058 0.000 2.374 135 K HA 0.134 4.454 4.320 0.000 0.000 0.202 135 K C 0.816 177.394 176.600 -0.038 0.000 1.040 135 K CA 0.482 56.742 56.287 -0.045 0.000 1.085 135 K CB 0.263 32.735 32.500 -0.047 0.000 0.873 135 K HN 0.225 nan 8.250 nan 0.000 0.539 136 T N 1.137 115.666 114.554 -0.041 0.000 2.907 136 T HA 0.346 4.696 4.350 0.000 0.000 0.298 136 T C -1.810 172.877 174.700 -0.022 0.000 1.017 136 T CA -1.286 60.795 62.100 -0.030 0.000 1.118 136 T CB 0.616 69.466 68.868 -0.031 0.000 0.948 136 T HN 0.006 nan 8.240 nan 0.000 0.531 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.008 0.000 0.726