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 1nqx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 Q N 4.464 124.260 119.800 -0.006 0.000 2.288 2 Q HA 0.588 4.928 4.340 -0.000 0.000 0.258 2 Q C -1.112 174.876 176.000 -0.021 0.000 0.957 2 Q CA 0.064 55.841 55.803 -0.044 0.000 0.919 2 Q CB 1.419 30.156 28.738 -0.001 0.000 1.185 2 Q HN 0.565 nan 8.270 nan 0.000 0.408 3 I N 2.957 123.465 120.570 -0.103 0.000 2.436 3 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 3 I C -1.130 174.928 176.117 -0.098 0.000 1.010 3 I CA -0.867 60.418 61.300 -0.026 0.000 1.098 3 I CB 1.172 39.162 38.000 -0.017 0.000 1.266 3 I HN 0.540 nan 8.210 nan 0.000 0.434 4 Y N 4.683 124.983 120.300 0.000 0.000 2.364 4 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 4 Y C 0.036 175.946 175.900 0.017 0.000 0.975 4 Y CA -0.577 57.524 58.100 0.002 0.000 1.089 4 Y CB 1.878 40.331 38.460 -0.011 0.000 1.192 4 Y HN 0.551 nan 8.280 nan 0.000 0.454 5 E N 0.883 121.187 120.200 0.173 0.000 2.423 5 E HA 0.693 5.043 4.350 -0.000 0.000 0.280 5 E C -1.307 175.360 176.600 0.112 0.000 1.030 5 E CA -1.423 55.053 56.400 0.125 0.000 0.812 5 E CB 1.834 31.584 29.700 0.083 0.000 1.313 5 E HN 0.716 nan 8.360 nan 0.000 0.456 6 G N 1.570 110.429 108.800 0.098 0.000 2.343 6 G HA2 0.390 4.349 3.960 -0.000 0.000 0.319 6 G HA3 0.390 4.349 3.960 -0.000 0.000 0.319 6 G C -0.504 174.433 174.900 0.062 0.000 1.126 6 G CA -0.674 44.478 45.100 0.086 0.000 0.889 6 G HN 0.341 nan 8.290 nan 0.000 0.457 7 K N 1.168 121.603 120.400 0.058 0.000 2.132 7 K HA 0.282 4.602 4.320 -0.000 0.000 0.240 7 K C 0.595 177.221 176.600 0.044 0.000 1.036 7 K CA -0.455 55.863 56.287 0.052 0.000 0.888 7 K CB 1.099 33.631 32.500 0.053 0.000 1.071 7 K HN 0.288 nan 8.250 nan 0.000 0.502 8 L N 1.006 122.260 121.223 0.053 0.000 2.857 8 L HA 0.085 4.425 4.340 -0.000 0.000 0.249 8 L C 0.231 177.162 176.870 0.102 0.000 1.172 8 L CA -0.238 54.619 54.840 0.028 0.000 0.980 8 L CB 0.341 42.423 42.059 0.039 0.000 1.299 8 L HN 0.693 nan 8.230 nan 0.000 0.535 9 T N -2.148 112.469 114.554 0.106 0.000 2.817 9 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 9 T C 0.744 175.508 174.700 0.107 0.000 0.964 9 T CA -0.302 61.871 62.100 0.121 0.000 1.085 9 T CB 2.499 71.419 68.868 0.087 0.000 0.921 9 T HN 0.142 nan 8.240 nan 0.000 0.502 10 A N 1.674 124.573 122.820 0.131 0.000 2.465 10 A HA 0.284 4.604 4.320 -0.000 0.000 0.255 10 A C 0.717 178.375 177.584 0.123 0.000 1.274 10 A CA -0.491 51.640 52.037 0.156 0.000 0.920 10 A CB -0.369 18.754 19.000 0.206 0.000 1.033 10 A HN 0.913 nan 8.150 nan 0.000 0.516 11 E N 0.146 120.396 120.200 0.083 0.000 2.558 11 E HA 0.232 4.582 4.350 -0.000 0.000 0.255 11 E C 1.317 177.937 176.600 0.033 0.000 0.968 11 E CA 0.959 57.392 56.400 0.056 0.000 0.939 11 E CB 0.050 29.776 29.700 0.043 0.000 0.921 11 E HN 0.770 nan 8.360 nan 0.000 0.477 12 G N 3.761 112.573 108.800 0.020 0.000 2.184 12 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 12 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 12 G C 0.270 175.136 174.900 -0.058 0.000 0.975 12 G CA 0.371 45.464 45.100 -0.011 0.000 0.642 12 G HN 0.478 nan 8.290 nan 0.000 0.536 13 L N -0.054 121.124 121.223 -0.075 0.000 2.418 13 L HA 0.665 5.005 4.340 -0.000 0.000 0.265 13 L C 0.899 177.526 176.870 -0.406 0.000 1.143 13 L CA -0.635 54.039 54.840 -0.276 0.000 0.809 13 L CB 1.020 42.895 42.059 -0.307 0.000 1.124 13 L HN 0.127 nan 8.230 nan 0.000 0.456 14 R N 2.195 122.327 120.500 -0.614 0.000 2.513 14 R HA 0.582 4.922 4.340 -0.000 0.000 0.301 14 R C -1.550 174.362 176.300 -0.646 0.000 0.968 14 R CA -0.395 55.444 56.100 -0.434 0.000 0.872 14 R CB 1.672 31.842 30.300 -0.216 0.000 1.177 14 R HN 0.277 nan 8.270 nan 0.000 0.444 15 F N 0.183 120.113 119.950 -0.033 0.000 2.532 15 F HA 0.593 5.120 4.527 -0.000 0.000 0.321 15 F C 0.905 176.684 175.800 -0.035 0.000 1.089 15 F CA -0.942 57.033 58.000 -0.042 0.000 0.926 15 F CB 2.310 41.278 39.000 -0.053 0.000 1.168 15 F HN 0.529 nan 8.300 nan 0.000 0.459 16 G N 2.673 111.562 108.800 0.148 0.000 2.379 16 G HA2 0.708 4.668 3.960 -0.000 0.000 0.327 16 G HA3 0.708 4.668 3.960 -0.000 0.000 0.327 16 G C -1.192 173.751 174.900 0.072 0.000 1.145 16 G CA -0.544 44.603 45.100 0.079 0.000 0.905 16 G HN 0.576 nan 8.290 nan 0.000 0.466 17 I N 1.814 122.410 120.570 0.044 0.000 2.436 17 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 17 I C -0.582 175.542 176.117 0.013 0.000 1.010 17 I CA -0.973 60.338 61.300 0.018 0.000 1.098 17 I CB 2.445 40.449 38.000 0.006 0.000 1.266 17 I HN 0.059 nan 8.210 nan 0.000 0.434 18 V N 5.500 125.417 119.914 0.005 0.000 2.384 18 V HA 0.733 4.853 4.120 -0.000 0.000 0.287 18 V C 0.019 176.114 176.094 0.003 0.000 1.020 18 V CA -0.446 61.857 62.300 0.006 0.000 0.850 18 V CB 1.464 33.288 31.823 0.001 0.000 0.987 18 V HN 0.815 nan 8.190 nan 0.000 0.436 19 A N 3.781 126.610 122.820 0.014 0.000 2.343 19 A HA 0.811 5.131 4.320 -0.000 0.000 0.308 19 A C 0.085 177.694 177.584 0.043 0.000 1.092 19 A CA -0.514 51.536 52.037 0.022 0.000 0.751 19 A CB 1.464 20.479 19.000 0.025 0.000 1.203 19 A HN 0.904 nan 8.150 nan 0.000 0.452 20 S N 1.929 117.663 115.700 0.056 0.000 2.632 20 S HA 0.435 4.905 4.470 -0.000 0.000 0.267 20 S C 0.719 175.393 174.600 0.124 0.000 1.276 20 S CA -0.636 57.620 58.200 0.093 0.000 0.998 20 S CB 1.159 64.424 63.200 0.108 0.000 0.953 20 S HN 0.706 nan 8.310 nan 0.000 0.547 21 R N -0.847 119.742 120.500 0.148 0.000 2.237 21 R HA 0.249 4.589 4.340 -0.000 0.000 0.195 21 R C -0.024 176.403 176.300 0.213 0.000 0.956 21 R CA -0.105 56.084 56.100 0.148 0.000 1.029 21 R CB -0.036 30.313 30.300 0.082 0.000 0.972 21 R HN 0.634 nan 8.270 nan 0.000 0.493 22 F N 2.958 122.967 119.950 0.098 0.000 2.572 22 F HA -0.060 4.467 4.527 -0.000 0.000 0.370 22 F C 0.449 176.308 175.800 0.099 0.000 1.103 22 F CA 0.395 58.456 58.000 0.103 0.000 1.286 22 F CB 0.432 39.489 39.000 0.095 0.000 1.105 22 F HN 0.161 nan 8.300 nan 0.000 0.583 23 N N 3.329 122.139 118.700 0.183 0.000 2.754 23 N HA -0.296 4.444 4.740 -0.000 0.000 0.248 23 N C 1.172 176.718 175.510 0.059 0.000 1.093 23 N CA 1.155 54.289 53.050 0.139 0.000 0.699 23 N CB -1.559 37.081 38.487 0.256 0.000 1.016 23 N HN 0.865 nan 8.380 nan 0.000 0.552 24 H N -1.031 118.059 119.070 0.034 0.000 2.457 24 H HA -0.001 4.555 4.556 -0.000 0.000 0.297 24 H C 1.694 177.035 175.328 0.022 0.000 1.092 24 H CA 1.540 57.605 56.048 0.029 0.000 1.309 24 H CB -0.175 29.593 29.762 0.010 0.000 1.382 24 H HN 0.363 nan 8.280 nan 0.000 0.535 25 A N 1.493 123.877 122.820 -0.726 0.000 2.019 25 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 25 A C 2.703 180.195 177.584 -0.152 0.000 1.164 25 A CA 1.139 52.903 52.037 -0.456 0.000 0.644 25 A CB -0.514 18.245 19.000 -0.402 0.000 0.805 25 A HN 0.434 nan 8.150 nan 0.000 0.449 26 L N -1.522 119.648 121.223 -0.090 0.000 2.286 26 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 26 L C 2.382 179.260 176.870 0.014 0.000 1.068 26 L CA 0.375 55.203 54.840 -0.019 0.000 0.811 26 L CB -0.459 41.602 42.059 0.005 0.000 0.989 26 L HN 0.163 nan 8.230 nan 0.000 0.467 27 V N 0.282 120.218 119.914 0.037 0.000 2.332 27 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 27 V C 2.030 178.157 176.094 0.056 0.000 1.055 27 V CA 1.929 64.262 62.300 0.055 0.000 1.038 27 V CB -0.561 31.315 31.823 0.088 0.000 0.651 27 V HN 0.429 nan 8.190 nan 0.000 0.450 28 D N -0.184 120.259 120.400 0.072 0.000 2.182 28 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 28 D C 2.371 178.701 176.300 0.051 0.000 0.986 28 D CA 0.861 54.906 54.000 0.075 0.000 0.847 28 D CB -0.251 40.615 40.800 0.110 0.000 0.942 28 D HN 0.372 nan 8.370 nan 0.000 0.467 29 R N 0.351 120.873 120.500 0.037 0.000 2.090 29 R HA 0.025 4.365 4.340 -0.000 0.000 0.228 29 R C 2.583 178.910 176.300 0.046 0.000 1.110 29 R CA 0.258 56.379 56.100 0.035 0.000 0.973 29 R CB -0.906 29.407 30.300 0.021 0.000 0.869 29 R HN 0.312 nan 8.270 nan 0.000 0.440 30 L N 0.553 121.801 121.223 0.041 0.000 2.046 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 30 L C 2.511 179.405 176.870 0.041 0.000 1.077 30 L CA 1.052 55.918 54.840 0.042 0.000 0.747 30 L CB -0.697 41.375 42.059 0.021 0.000 0.896 30 L HN -0.078 nan 8.230 nan 0.000 0.432 31 V N -0.063 119.872 119.914 0.035 0.000 2.358 31 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 31 V C 2.376 178.491 176.094 0.035 0.000 1.047 31 V CA 1.713 64.028 62.300 0.026 0.000 1.035 31 V CB -0.474 31.367 31.823 0.030 0.000 0.658 31 V HN 0.438 nan 8.190 nan 0.000 0.452 32 E N 0.365 120.595 120.200 0.049 0.000 2.085 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 32 E C 2.315 178.973 176.600 0.097 0.000 0.994 32 E CA 1.382 57.818 56.400 0.061 0.000 0.801 32 E CB -0.526 29.209 29.700 0.058 0.000 0.743 32 E HN 0.651 nan 8.360 nan 0.000 0.453 33 G N 0.938 109.816 108.800 0.129 0.000 2.418 33 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 33 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 33 G C 1.678 176.684 174.900 0.178 0.000 1.158 33 G CA 0.840 46.100 45.100 0.266 0.000 0.771 33 G HN 0.356 nan 8.290 nan 0.000 0.545 34 A N 0.758 123.597 122.820 0.033 0.000 1.877 34 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 34 A C 2.411 179.904 177.584 -0.152 0.000 1.186 34 A CA 1.351 53.321 52.037 -0.113 0.000 0.620 34 A CB -0.363 18.578 19.000 -0.098 0.000 0.822 34 A HN 0.378 nan 8.150 nan 0.000 0.443 35 I N -0.442 120.093 120.570 -0.059 0.000 2.252 35 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 35 I C 2.295 178.392 176.117 -0.032 0.000 1.102 35 I CA 1.784 63.054 61.300 -0.049 0.000 1.385 35 I CB -0.417 37.581 38.000 -0.003 0.000 1.064 35 I HN 0.395 nan 8.210 nan 0.000 0.414 36 D N 0.337 120.758 120.400 0.035 0.000 2.123 36 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 36 D C 2.320 178.654 176.300 0.057 0.000 0.992 36 D CA 1.387 55.448 54.000 0.102 0.000 0.833 36 D CB -0.170 40.765 40.800 0.224 0.000 0.954 36 D HN 0.391 nan 8.370 nan 0.000 0.455 37 C N -0.328 118.866 119.300 -0.176 0.000 2.413 37 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 37 C C 2.761 177.616 174.990 -0.225 0.000 1.236 37 C CA 0.617 59.309 59.018 -0.543 0.000 1.735 37 C CB -1.404 25.500 27.740 -1.394 0.000 2.031 37 C HN 0.436 nan 8.230 nan 0.000 0.474 38 I N 0.359 120.759 120.570 -0.283 0.000 2.142 38 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 38 I C 2.528 178.626 176.117 -0.032 0.000 1.078 38 I CA 1.733 62.894 61.300 -0.232 0.000 1.343 38 I CB -0.525 37.289 38.000 -0.310 0.000 1.046 38 I HN 0.195 nan 8.210 nan 0.000 0.405 39 V N 0.701 120.607 119.914 -0.013 0.000 2.343 39 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 39 V C 2.392 178.505 176.094 0.031 0.000 1.051 39 V CA 1.818 64.133 62.300 0.025 0.000 1.036 39 V CB -0.717 31.122 31.823 0.026 0.000 0.654 39 V HN 0.368 nan 8.190 nan 0.000 0.451 40 R N -1.094 119.423 120.500 0.029 0.000 2.276 40 R HA -0.006 4.334 4.340 -0.000 0.000 0.203 40 R C 1.619 177.851 176.300 -0.112 0.000 1.017 40 R CA 0.535 56.626 56.100 -0.014 0.000 1.010 40 R CB -0.162 30.147 30.300 0.015 0.000 0.900 40 R HN 0.620 nan 8.270 nan 0.000 0.469 41 H N -1.083 117.972 119.070 -0.024 0.000 2.526 41 H HA 0.156 4.712 4.556 -0.000 0.000 0.274 41 H C 1.126 176.457 175.328 0.006 0.000 0.999 41 H CA 0.729 56.764 56.048 -0.022 0.000 1.157 41 H CB 0.876 30.589 29.762 -0.081 0.000 1.407 41 H HN 0.419 nan 8.280 nan 0.000 0.568 42 G N -0.440 108.411 108.800 0.086 0.000 2.179 42 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 42 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 42 G C 0.769 175.720 174.900 0.084 0.000 0.990 42 G CA -0.159 44.985 45.100 0.072 0.000 0.646 42 G HN 0.694 nan 8.290 nan 0.000 0.517 43 G N -0.076 108.790 108.800 0.109 0.000 2.467 43 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 43 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 43 G C 0.171 175.127 174.900 0.093 0.000 1.227 43 G CA -0.478 44.704 45.100 0.137 0.000 0.835 43 G HN 0.450 nan 8.290 nan 0.000 0.556 44 R N 0.758 121.310 120.500 0.086 0.000 2.349 44 R HA 0.151 4.491 4.340 -0.000 0.000 0.299 44 R C 1.152 177.491 176.300 0.066 0.000 1.027 44 R CA -0.330 55.806 56.100 0.060 0.000 0.958 44 R CB 1.498 31.824 30.300 0.043 0.000 1.047 44 R HN 0.835 nan 8.270 nan 0.000 0.468 45 E N 1.707 121.937 120.200 0.049 0.000 2.204 45 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 45 E C 0.584 177.210 176.600 0.043 0.000 0.990 45 E CA 1.557 57.984 56.400 0.045 0.000 0.821 45 E CB -0.027 29.692 29.700 0.032 0.000 0.750 45 E HN 0.602 nan 8.360 nan 0.000 0.477 46 E N 0.562 120.783 120.200 0.036 0.000 2.268 46 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 46 E C 0.744 177.362 176.600 0.030 0.000 0.995 46 E CA 1.189 57.606 56.400 0.028 0.000 0.836 46 E CB -0.040 29.673 29.700 0.021 0.000 0.763 46 E HN 0.312 nan 8.360 nan 0.000 0.491 47 D N -0.171 120.253 120.400 0.042 0.000 2.325 47 D HA 0.106 4.746 4.640 -0.000 0.000 0.225 47 D C -0.094 176.246 176.300 0.067 0.000 1.096 47 D CA 0.162 54.183 54.000 0.035 0.000 0.844 47 D CB 0.249 41.064 40.800 0.025 0.000 0.925 47 D HN 0.191 nan 8.370 nan 0.000 0.513 48 I N 0.404 121.023 120.570 0.081 0.000 2.392 48 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 48 I C 0.219 176.371 176.117 0.057 0.000 0.985 48 I CA -0.170 61.189 61.300 0.098 0.000 1.221 48 I CB 1.833 39.884 38.000 0.086 0.000 1.366 48 I HN -0.360 nan 8.210 nan 0.000 0.467 49 T N 7.018 121.605 114.554 0.055 0.000 2.786 49 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 49 T C -0.672 174.048 174.700 0.034 0.000 0.992 49 T CA -0.363 61.757 62.100 0.034 0.000 0.954 49 T CB 1.213 70.095 68.868 0.023 0.000 0.934 49 T HN 0.225 nan 8.240 nan 0.000 0.440 50 L N 5.508 126.746 121.223 0.026 0.000 2.296 50 L HA 0.754 5.094 4.340 -0.000 0.000 0.286 50 L C -1.079 175.802 176.870 0.018 0.000 1.023 50 L CA -0.461 54.392 54.840 0.022 0.000 0.812 50 L CB 1.228 43.299 42.059 0.021 0.000 1.223 50 L HN 0.409 nan 8.230 nan 0.000 0.421 51 V N 5.900 125.824 119.914 0.017 0.000 2.448 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 51 V C -0.023 176.083 176.094 0.020 0.000 1.025 51 V CA -0.672 61.638 62.300 0.016 0.000 0.859 51 V CB 1.641 33.472 31.823 0.014 0.000 0.988 51 V HN 0.714 nan 8.190 nan 0.000 0.431 52 R N 3.084 123.597 120.500 0.022 0.000 2.474 52 R HA 0.819 5.159 4.340 -0.000 0.000 0.295 52 R C -0.724 175.597 176.300 0.035 0.000 0.980 52 R CA -0.550 55.568 56.100 0.028 0.000 0.934 52 R CB 2.053 32.367 30.300 0.024 0.000 1.101 52 R HN 0.654 nan 8.270 nan 0.000 0.469 53 V N -0.177 119.766 119.914 0.048 0.000 3.130 53 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 53 V C -2.478 173.669 176.094 0.088 0.000 1.158 53 V CA -2.218 60.119 62.300 0.062 0.000 1.029 53 V CB 2.310 34.169 31.823 0.059 0.000 1.057 53 V HN 0.458 nan 8.190 nan 0.000 0.436 54 P HA 0.170 nan 4.420 nan 0.000 0.214 54 P C 0.627 178.050 177.300 0.205 0.000 1.162 54 P CA 2.000 65.185 63.100 0.142 0.000 0.879 54 P CB 0.027 31.813 31.700 0.144 0.000 0.786 55 G N -2.655 106.266 108.800 0.202 0.000 2.725 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.288 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.288 55 G C 0.598 175.585 174.900 0.145 0.000 1.399 55 G CA -0.134 45.090 45.100 0.206 0.000 0.859 55 G HN -0.194 nan 8.290 nan 0.000 0.479 56 S N -0.607 115.148 115.700 0.091 0.000 2.400 56 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 56 S C 1.612 176.267 174.600 0.090 0.000 1.025 56 S CA 1.424 59.656 58.200 0.053 0.000 0.993 56 S CB -0.309 62.889 63.200 -0.003 0.000 0.808 56 S HN 0.596 nan 8.310 nan 0.000 0.478 57 W N 2.269 123.550 121.300 -0.031 0.000 2.325 57 W HA -0.195 4.465 4.660 -0.000 0.000 0.299 57 W C 1.080 177.599 176.519 0.001 0.000 1.215 57 W CA 1.636 58.969 57.345 -0.019 0.000 1.244 57 W CB -0.176 29.279 29.460 -0.009 0.000 1.140 57 W HN 0.324 nan 8.180 nan 0.000 0.523 58 E N 0.137 120.400 120.200 0.106 0.000 2.478 58 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 58 E C 1.914 178.495 176.600 -0.031 0.000 1.045 58 E CA 0.448 56.865 56.400 0.029 0.000 0.868 58 E CB -0.437 29.341 29.700 0.130 0.000 0.885 58 E HN 0.303 nan 8.360 nan 0.000 0.505 59 I N 1.296 121.845 120.570 -0.034 0.000 2.163 59 I HA -0.222 3.947 4.170 -0.000 0.000 0.243 59 I C -0.784 175.294 176.117 -0.064 0.000 1.085 59 I CA 1.208 62.487 61.300 -0.035 0.000 1.347 59 I CB -1.165 36.822 38.000 -0.023 0.000 1.044 59 I HN 0.122 nan 8.210 nan 0.000 0.408 60 P HA -0.182 nan 4.420 nan 0.000 0.215 60 P C 2.021 179.261 177.300 -0.100 0.000 1.157 60 P CA 1.246 64.275 63.100 -0.118 0.000 0.874 60 P CB -0.011 31.576 31.700 -0.188 0.000 0.790 61 V N -0.335 119.509 119.914 -0.117 0.000 2.407 61 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 61 V C 2.137 178.206 176.094 -0.042 0.000 1.055 61 V CA 2.384 64.638 62.300 -0.076 0.000 1.049 61 V CB -1.354 30.428 31.823 -0.069 0.000 0.662 61 V HN 0.054 nan 8.190 nan 0.000 0.455 62 A N -0.396 122.405 122.820 -0.032 0.000 1.897 62 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 62 A C 2.408 179.983 177.584 -0.016 0.000 1.181 62 A CA 1.789 53.817 52.037 -0.015 0.000 0.620 62 A CB -0.889 18.109 19.000 -0.003 0.000 0.821 62 A HN 0.757 nan 8.150 nan 0.000 0.443 63 A N -0.337 122.469 122.820 -0.023 0.000 1.933 63 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 63 A C 2.359 179.929 177.584 -0.023 0.000 1.175 63 A CA 1.867 53.893 52.037 -0.019 0.000 0.628 63 A CB -1.312 17.676 19.000 -0.020 0.000 0.814 63 A HN 0.714 nan 8.150 nan 0.000 0.444 64 G N -0.529 108.252 108.800 -0.031 0.000 2.422 64 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 64 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 64 G C 1.396 176.283 174.900 -0.021 0.000 1.146 64 G CA 1.007 46.089 45.100 -0.030 0.000 0.769 64 G HN 0.481 nan 8.290 nan 0.000 0.547 65 E N 0.347 120.536 120.200 -0.018 0.000 2.072 65 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 65 E C 2.703 179.296 176.600 -0.011 0.000 0.982 65 E CA 0.227 56.620 56.400 -0.012 0.000 0.803 65 E CB -0.349 29.346 29.700 -0.008 0.000 0.755 65 E HN 0.401 nan 8.360 nan 0.000 0.453 66 L N 0.422 121.639 121.223 -0.010 0.000 2.056 66 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 66 L C 2.388 179.250 176.870 -0.015 0.000 1.078 66 L CA 1.106 55.940 54.840 -0.009 0.000 0.749 66 L CB -0.458 41.599 42.059 -0.003 0.000 0.901 66 L HN 0.060 nan 8.230 nan 0.000 0.433 67 A N -0.267 122.542 122.820 -0.018 0.000 2.067 67 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 67 A C 2.232 179.804 177.584 -0.021 0.000 1.158 67 A CA 0.996 53.019 52.037 -0.023 0.000 0.661 67 A CB -0.400 18.584 19.000 -0.027 0.000 0.801 67 A HN 0.333 nan 8.150 nan 0.000 0.452 68 R N -0.157 120.333 120.500 -0.017 0.000 2.276 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 68 R C -0.054 176.238 176.300 -0.014 0.000 1.017 68 R CA 0.292 56.384 56.100 -0.014 0.000 1.010 68 R CB -0.020 30.273 30.300 -0.012 0.000 0.900 68 R HN 0.364 nan 8.270 nan 0.000 0.469 69 K N 1.184 121.574 120.400 -0.016 0.000 2.379 69 K HA -0.040 4.280 4.320 -0.000 0.000 0.284 69 K C 0.703 177.291 176.600 -0.021 0.000 1.044 69 K CA 0.031 56.308 56.287 -0.017 0.000 0.974 69 K CB 1.015 33.505 32.500 -0.018 0.000 0.962 69 K HN 0.070 nan 8.250 nan 0.000 0.474 70 E N 2.173 122.362 120.200 -0.018 0.000 2.268 70 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 70 E C 0.387 176.969 176.600 -0.029 0.000 0.995 70 E CA 1.246 57.635 56.400 -0.019 0.000 0.836 70 E CB 0.286 29.977 29.700 -0.014 0.000 0.763 70 E HN 0.596 nan 8.360 nan 0.000 0.491 71 D N -0.086 120.294 120.400 -0.033 0.000 2.336 71 D HA 0.020 4.660 4.640 -0.000 0.000 0.228 71 D C 0.178 176.438 176.300 -0.067 0.000 1.120 71 D CA -0.056 53.917 54.000 -0.045 0.000 0.839 71 D CB 0.066 40.845 40.800 -0.035 0.000 0.932 71 D HN 0.046 nan 8.370 nan 0.000 0.509 72 I N 1.415 121.945 120.570 -0.067 0.000 2.362 72 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 72 I C 0.325 176.372 176.117 -0.116 0.000 0.994 72 I CA -0.458 60.787 61.300 -0.092 0.000 1.158 72 I CB 2.051 40.018 38.000 -0.054 0.000 1.315 72 I HN -0.195 nan 8.210 nan 0.000 0.451 73 D N 4.751 125.031 120.400 -0.200 0.000 2.271 73 D HA 0.207 4.847 4.640 -0.000 0.000 0.206 73 D C 0.621 176.820 176.300 -0.167 0.000 0.967 73 D CA 0.716 54.599 54.000 -0.195 0.000 0.867 73 D CB 1.095 41.719 40.800 -0.294 0.000 0.960 73 D HN 0.610 nan 8.370 nan 0.000 0.509 74 A N -0.130 122.606 122.820 -0.140 0.000 2.605 74 A HA 0.531 4.851 4.320 -0.000 0.000 0.294 74 A C -1.430 176.182 177.584 0.047 0.000 1.062 74 A CA -0.579 51.434 52.037 -0.041 0.000 0.682 74 A CB 1.485 20.506 19.000 0.036 0.000 1.278 74 A HN -0.115 nan 8.150 nan 0.000 0.410 75 V N 1.496 121.425 119.914 0.024 0.000 2.555 75 V HA 0.542 4.662 4.120 -0.000 0.000 0.302 75 V C -0.649 175.462 176.094 0.029 0.000 1.038 75 V CA -0.271 62.050 62.300 0.036 0.000 0.887 75 V CB 1.602 33.428 31.823 0.005 0.000 0.991 75 V HN 0.670 nan 8.190 nan 0.000 0.434 76 I N 3.819 124.405 120.570 0.026 0.000 2.355 76 I HA 0.660 4.830 4.170 -0.000 0.000 0.288 76 I C 0.391 176.499 176.117 -0.015 0.000 0.999 76 I CA -0.380 60.914 61.300 -0.009 0.000 1.163 76 I CB 1.689 39.658 38.000 -0.052 0.000 1.316 76 I HN 0.674 nan 8.210 nan 0.000 0.454 77 A N 8.157 130.967 122.820 -0.017 0.000 2.289 77 A HA 0.820 5.140 4.320 -0.000 0.000 0.298 77 A C -0.429 177.097 177.584 -0.095 0.000 1.208 77 A CA -0.310 51.706 52.037 -0.036 0.000 0.845 77 A CB 0.333 19.333 19.000 0.000 0.000 1.125 77 A HN 0.697 nan 8.150 nan 0.000 0.517 78 I N 2.306 122.828 120.570 -0.079 0.000 2.478 78 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 78 I C 0.423 176.501 176.117 -0.065 0.000 1.042 78 I CA -0.250 60.999 61.300 -0.084 0.000 1.067 78 I CB 2.316 40.291 38.000 -0.042 0.000 1.233 78 I HN 0.817 nan 8.210 nan 0.000 0.431 79 G N 4.454 113.200 108.800 -0.092 0.000 2.623 79 G HA2 0.639 4.599 3.960 -0.000 0.000 0.290 79 G HA3 0.639 4.599 3.960 -0.000 0.000 0.290 79 G C -2.000 172.878 174.900 -0.037 0.000 1.437 79 G CA -0.433 44.643 45.100 -0.040 0.000 0.798 79 G HN 0.252 nan 8.290 nan 0.000 0.488 80 V N 0.704 120.635 119.914 0.028 0.000 2.482 80 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 80 V C -0.441 175.702 176.094 0.082 0.000 1.026 80 V CA -0.455 61.876 62.300 0.052 0.000 0.856 80 V CB 1.307 33.180 31.823 0.083 0.000 1.001 80 V HN 0.611 nan 8.190 nan 0.000 0.424 81 L N 6.104 127.374 121.223 0.079 0.000 2.296 81 L HA 0.649 4.989 4.340 -0.000 0.000 0.286 81 L C -0.662 176.419 176.870 0.351 0.000 1.023 81 L CA -0.254 54.673 54.840 0.146 0.000 0.812 81 L CB 1.713 43.757 42.059 -0.025 0.000 1.223 81 L HN 0.493 nan 8.230 nan 0.000 0.421 82 I N 3.393 124.159 120.570 0.326 0.000 2.466 82 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 82 I C 0.061 176.233 176.117 0.092 0.000 1.026 82 I CA -0.696 60.720 61.300 0.194 0.000 1.078 82 I CB 1.936 40.011 38.000 0.125 0.000 1.249 82 I HN 0.564 nan 8.210 nan 0.000 0.429 83 R N 3.775 124.038 120.500 -0.396 0.000 2.522 83 R HA 0.281 4.621 4.340 -0.000 0.000 0.284 83 R C 0.322 176.528 176.300 -0.158 0.000 1.032 83 R CA 0.284 56.037 56.100 -0.578 0.000 1.049 83 R CB 0.619 30.367 30.300 -0.921 0.000 0.956 83 R HN 0.899 nan 8.270 nan 0.000 0.422 84 G N 1.480 110.262 108.800 -0.030 0.000 2.695 84 G HA2 0.369 4.329 3.960 -0.000 0.000 0.213 84 G HA3 0.369 4.329 3.960 -0.000 0.000 0.213 84 G C 0.365 175.264 174.900 -0.001 0.000 1.406 84 G CA 0.184 45.296 45.100 0.019 0.000 1.049 84 G HN 0.687 nan 8.290 nan 0.000 0.573 85 A N -1.229 121.604 122.820 0.021 0.000 2.016 85 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 85 A C 1.632 179.235 177.584 0.032 0.000 1.162 85 A CA 1.905 53.952 52.037 0.016 0.000 0.662 85 A CB -0.764 18.246 19.000 0.017 0.000 0.812 85 A HN 1.011 nan 8.150 nan 0.000 0.450 86 T N -4.148 110.443 114.554 0.062 0.000 2.948 86 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 86 T C -2.190 172.593 174.700 0.138 0.000 1.019 86 T CA -1.573 60.584 62.100 0.096 0.000 1.013 86 T CB 1.413 70.347 68.868 0.110 0.000 1.117 86 T HN -0.010 nan 8.240 nan 0.000 0.533 87 P HA 0.079 nan 4.420 nan 0.000 0.247 87 P C 0.895 178.332 177.300 0.227 0.000 1.225 87 P CA 0.457 63.653 63.100 0.159 0.000 0.768 87 P CB -0.304 31.506 31.700 0.184 0.000 1.020 88 H N -0.206 118.982 119.070 0.197 0.000 2.321 88 H HA -0.200 4.356 4.556 -0.000 0.000 0.295 88 H C 1.661 177.090 175.328 0.167 0.000 1.102 88 H CA 1.925 58.096 56.048 0.206 0.000 1.266 88 H CB -0.909 28.919 29.762 0.111 0.000 1.363 88 H HN 0.081 nan 8.280 nan 0.000 0.492 89 F N 1.188 121.174 119.950 0.060 0.000 2.087 89 F HA -0.311 4.216 4.527 -0.000 0.000 0.299 89 F C 2.054 177.800 175.800 -0.091 0.000 1.100 89 F CA 2.065 60.053 58.000 -0.020 0.000 1.226 89 F CB -0.226 38.769 39.000 -0.009 0.000 0.983 89 F HN 0.202 nan 8.300 nan 0.000 0.479 90 D N -0.384 120.020 120.400 0.008 0.000 2.104 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 90 D C 2.155 178.218 176.300 -0.395 0.000 0.994 90 D CA 2.082 55.923 54.000 -0.265 0.000 0.830 90 D CB -0.805 39.738 40.800 -0.429 0.000 0.959 90 D HN 0.445 nan 8.370 nan 0.000 0.452 91 Y N 0.576 120.833 120.300 -0.071 0.000 2.220 91 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 91 Y C 2.451 178.320 175.900 -0.051 0.000 1.129 91 Y CA 0.057 58.114 58.100 -0.073 0.000 1.161 91 Y CB -0.092 38.299 38.460 -0.115 0.000 0.997 91 Y HN -0.057 nan 8.280 nan 0.000 0.522 92 I N 0.263 120.821 120.570 -0.020 0.000 2.179 92 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 92 I C 2.593 178.679 176.117 -0.052 0.000 1.088 92 I CA 1.381 62.713 61.300 0.054 0.000 1.357 92 I CB -1.850 36.137 38.000 -0.022 0.000 1.051 92 I HN 0.171 nan 8.210 nan 0.000 0.409 93 A N 0.301 122.966 122.820 -0.258 0.000 1.940 93 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 93 A C 2.603 180.113 177.584 -0.124 0.000 1.176 93 A CA 2.226 54.102 52.037 -0.268 0.000 0.631 93 A CB -0.820 17.834 19.000 -0.576 0.000 0.814 93 A HN 0.438 nan 8.150 nan 0.000 0.446 94 S N -0.405 115.229 115.700 -0.110 0.000 2.355 94 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 94 S C 1.907 176.483 174.600 -0.040 0.000 1.031 94 S CA 1.348 59.511 58.200 -0.062 0.000 0.993 94 S CB -0.249 62.935 63.200 -0.027 0.000 0.859 94 S HN 0.582 nan 8.310 nan 0.000 0.453 95 E N 0.678 120.876 120.200 -0.003 0.000 2.152 95 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 95 E C 2.172 178.692 176.600 -0.132 0.000 0.983 95 E CA 0.369 56.733 56.400 -0.061 0.000 0.818 95 E CB -0.698 28.980 29.700 -0.036 0.000 0.758 95 E HN 0.332 nan 8.360 nan 0.000 0.467 96 V N 1.444 121.310 119.914 -0.079 0.000 2.379 96 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 96 V C 2.352 178.455 176.094 0.015 0.000 1.044 96 V CA 2.347 64.618 62.300 -0.048 0.000 1.036 96 V CB -0.407 31.426 31.823 0.015 0.000 0.664 96 V HN 0.361 nan 8.190 nan 0.000 0.453 97 S N 0.054 115.755 115.700 0.002 0.000 2.355 97 S HA -0.281 4.189 4.470 -0.000 0.000 0.222 97 S C 2.120 176.614 174.600 -0.175 0.000 1.031 97 S CA 1.793 59.895 58.200 -0.164 0.000 0.993 97 S CB -0.661 62.349 63.200 -0.317 0.000 0.859 97 S HN 0.711 nan 8.310 nan 0.000 0.453 98 K N 1.754 122.077 120.400 -0.129 0.000 2.057 98 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 98 K C 2.286 178.823 176.600 -0.104 0.000 1.049 98 K CA 1.436 57.656 56.287 -0.112 0.000 0.931 98 K CB -1.028 31.422 32.500 -0.084 0.000 0.714 98 K HN 0.447 nan 8.250 nan 0.000 0.440 99 G N 1.539 110.271 108.800 -0.113 0.000 2.421 99 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 99 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 99 G C 1.529 176.378 174.900 -0.086 0.000 1.171 99 G CA 0.823 45.853 45.100 -0.115 0.000 0.775 99 G HN 0.229 nan 8.290 nan 0.000 0.543 100 L N 0.662 121.846 121.223 -0.065 0.000 2.046 100 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 100 L C 3.410 180.247 176.870 -0.055 0.000 1.077 100 L CA 1.088 55.908 54.840 -0.034 0.000 0.747 100 L CB -0.394 41.690 42.059 0.040 0.000 0.896 100 L HN 0.314 nan 8.230 nan 0.000 0.432 101 A N 0.176 122.942 122.820 -0.089 0.000 1.898 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 101 A C 2.014 179.557 177.584 -0.067 0.000 1.181 101 A CA 1.969 53.951 52.037 -0.093 0.000 0.620 101 A CB -0.784 18.139 19.000 -0.127 0.000 0.819 101 A HN 0.508 nan 8.150 nan 0.000 0.442 102 N N -0.190 118.470 118.700 -0.067 0.000 2.084 102 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 102 N C 1.658 177.142 175.510 -0.044 0.000 1.030 102 N CA 1.309 54.327 53.050 -0.053 0.000 0.849 102 N CB -0.284 38.170 38.487 -0.056 0.000 1.012 102 N HN 0.412 nan 8.380 nan 0.000 0.423 103 L N 0.237 121.431 121.223 -0.048 0.000 2.046 103 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 103 L C 2.627 179.477 176.870 -0.033 0.000 1.077 103 L CA 0.754 55.570 54.840 -0.040 0.000 0.747 103 L CB -0.466 41.568 42.059 -0.043 0.000 0.896 103 L HN 0.193 nan 8.230 nan 0.000 0.432 104 S N 0.097 115.774 115.700 -0.038 0.000 2.359 104 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 104 S C 1.972 176.562 174.600 -0.016 0.000 1.035 104 S CA 1.346 59.523 58.200 -0.038 0.000 1.018 104 S CB -0.189 62.980 63.200 -0.051 0.000 0.876 104 S HN 0.309 nan 8.310 nan 0.000 0.448 105 L N 0.925 122.139 121.223 -0.015 0.000 2.056 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 105 L C 2.792 179.662 176.870 0.001 0.000 1.078 105 L CA 1.774 56.613 54.840 -0.001 0.000 0.749 105 L CB -0.681 41.371 42.059 -0.011 0.000 0.901 105 L HN 0.485 nan 8.230 nan 0.000 0.433 106 E N 0.915 121.109 120.200 -0.010 0.000 2.077 106 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 106 E C 2.076 178.674 176.600 -0.002 0.000 0.989 106 E CA 1.084 57.478 56.400 -0.009 0.000 0.800 106 E CB 0.052 29.741 29.700 -0.017 0.000 0.746 106 E HN 0.487 nan 8.360 nan 0.000 0.452 107 L N 0.138 121.360 121.223 -0.002 0.000 2.592 107 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 107 L C 0.302 177.188 176.870 0.027 0.000 1.127 107 L CA -0.072 54.771 54.840 0.004 0.000 0.884 107 L CB -0.043 42.011 42.059 -0.008 0.000 1.065 107 L HN 0.065 nan 8.230 nan 0.000 0.457 108 R N 1.050 121.577 120.500 0.045 0.000 3.251 108 R HA -0.201 4.139 4.340 -0.000 0.000 0.249 108 R C -0.061 176.336 176.300 0.161 0.000 0.949 108 R CA 0.659 56.829 56.100 0.116 0.000 0.645 108 R CB -1.563 28.798 30.300 0.101 0.000 1.065 108 R HN 0.303 nan 8.270 nan 0.000 0.452 109 K N 0.426 120.844 120.400 0.029 0.000 2.525 109 K HA 0.398 4.718 4.320 -0.000 0.000 0.254 109 K C -2.821 173.637 176.600 -0.237 0.000 0.934 109 K CA -2.308 53.916 56.287 -0.105 0.000 0.802 109 K CB 2.197 34.661 32.500 -0.059 0.000 1.295 109 K HN -0.277 nan 8.250 nan 0.000 0.433 110 P HA 0.162 nan 4.420 nan 0.000 0.271 110 P C -0.967 176.234 177.300 -0.166 0.000 1.220 110 P CA 0.077 62.965 63.100 -0.355 0.000 0.768 110 P CB 0.410 31.838 31.700 -0.453 0.000 0.848 111 I N 2.471 122.979 120.570 -0.103 0.000 2.468 111 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 111 I C 0.494 176.607 176.117 -0.006 0.000 1.039 111 I CA -0.585 60.691 61.300 -0.040 0.000 1.074 111 I CB 2.061 40.046 38.000 -0.025 0.000 1.228 111 I HN 0.283 nan 8.210 nan 0.000 0.436 112 T N 1.875 116.439 114.554 0.015 0.000 2.934 112 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 112 T C -0.656 174.123 174.700 0.131 0.000 1.005 112 T CA -0.511 61.619 62.100 0.050 0.000 1.041 112 T CB 2.000 70.873 68.868 0.008 0.000 1.042 112 T HN 0.253 nan 8.240 nan 0.000 0.505 113 F N 1.729 121.656 119.950 -0.038 0.000 2.307 113 F HA 0.613 5.140 4.527 -0.000 0.000 0.369 113 F C 0.684 176.474 175.800 -0.018 0.000 1.076 113 F CA -1.301 56.680 58.000 -0.031 0.000 1.149 113 F CB 0.483 39.464 39.000 -0.031 0.000 1.410 113 F HN 0.857 nan 8.300 nan 0.000 0.481 114 G N 4.768 113.418 108.800 -0.249 0.000 3.959 114 G HA2 0.393 4.353 3.960 -0.000 0.000 0.298 114 G HA3 0.393 4.353 3.960 -0.000 0.000 0.298 114 G C -0.899 173.785 174.900 -0.361 0.000 1.211 114 G CA -0.140 44.824 45.100 -0.226 0.000 1.001 114 G HN 0.339 nan 8.290 nan 0.000 0.561 115 V N 1.861 121.312 119.914 -0.770 0.000 2.350 115 V HA 0.334 4.454 4.120 -0.000 0.000 0.276 115 V C 0.346 176.180 176.094 -0.433 0.000 1.028 115 V CA -0.830 61.077 62.300 -0.654 0.000 0.860 115 V CB 1.365 32.658 31.823 -0.883 0.000 0.990 115 V HN 0.242 nan 8.190 nan 0.000 0.453 116 I N 4.803 125.267 120.570 -0.177 0.000 2.529 116 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 116 I C 0.644 176.771 176.117 0.018 0.000 1.082 116 I CA 0.373 61.647 61.300 -0.045 0.000 1.406 116 I CB 1.399 39.404 38.000 0.009 0.000 1.405 116 I HN 0.749 nan 8.210 nan 0.000 0.548 117 T N 3.387 118.002 114.554 0.101 0.000 3.150 117 T HA 0.725 5.075 4.350 -0.000 0.000 0.383 117 T C -0.420 174.492 174.700 0.352 0.000 1.313 117 T CA -0.754 61.486 62.100 0.235 0.000 1.235 117 T CB 0.880 69.846 68.868 0.164 0.000 1.088 117 T HN 0.598 nan 8.240 nan 0.000 0.556 118 A N 2.100 125.114 122.820 0.324 0.000 2.324 118 A HA 0.649 4.969 4.320 -0.000 0.000 0.330 118 A C 0.805 178.353 177.584 -0.061 0.000 1.165 118 A CA -0.747 51.366 52.037 0.125 0.000 0.813 118 A CB 0.815 19.865 19.000 0.083 0.000 1.197 118 A HN 0.624 nan 8.150 nan 0.000 0.484 119 D N 0.425 120.755 120.400 -0.116 0.000 2.183 119 D HA -0.003 4.637 4.640 -0.000 0.000 0.203 119 D C 1.023 177.225 176.300 -0.163 0.000 0.969 119 D CA 2.186 56.044 54.000 -0.237 0.000 0.842 119 D CB 0.133 40.843 40.800 -0.150 0.000 0.957 119 D HN 0.739 nan 8.370 nan 0.000 0.484 120 T N -2.471 112.039 114.554 -0.074 0.000 2.901 120 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 120 T C 0.867 175.565 174.700 -0.005 0.000 1.084 120 T CA -0.875 61.202 62.100 -0.040 0.000 1.008 120 T CB 2.027 70.880 68.868 -0.024 0.000 1.170 120 T HN -0.158 nan 8.240 nan 0.000 0.509 121 L N 0.935 122.161 121.223 0.004 0.000 2.046 121 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 121 L C 2.552 179.433 176.870 0.018 0.000 1.077 121 L CA 2.305 57.157 54.840 0.019 0.000 0.747 121 L CB -0.980 41.088 42.059 0.015 0.000 0.896 121 L HN 0.998 nan 8.230 nan 0.000 0.432 122 E N -0.819 119.389 120.200 0.013 0.000 2.070 122 E HA -0.315 4.035 4.350 -0.000 0.000 0.197 122 E C 2.156 178.776 176.600 0.034 0.000 1.004 122 E CA 1.832 58.242 56.400 0.017 0.000 0.805 122 E CB -0.205 29.503 29.700 0.014 0.000 0.744 122 E HN 0.703 nan 8.360 nan 0.000 0.451 123 Q N -0.305 119.518 119.800 0.038 0.000 2.124 123 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 123 Q C 2.161 178.198 176.000 0.063 0.000 0.977 123 Q CA 1.363 57.200 55.803 0.057 0.000 0.850 123 Q CB -0.133 28.627 28.738 0.037 0.000 0.901 123 Q HN 0.397 nan 8.270 nan 0.000 0.429 124 A N 0.754 123.604 122.820 0.051 0.000 1.898 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 124 A C 2.016 179.626 177.584 0.043 0.000 1.181 124 A CA 1.007 53.075 52.037 0.053 0.000 0.620 124 A CB -0.540 18.494 19.000 0.056 0.000 0.819 124 A HN 0.298 nan 8.150 nan 0.000 0.442 125 I N -0.293 120.296 120.570 0.032 0.000 2.226 125 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 125 I C 2.409 178.540 176.117 0.022 0.000 1.100 125 I CA 1.586 62.897 61.300 0.018 0.000 1.374 125 I CB -0.478 37.525 38.000 0.006 0.000 1.057 125 I HN 0.421 nan 8.210 nan 0.000 0.413 126 E N 0.594 120.820 120.200 0.044 0.000 2.160 126 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 126 E C 1.951 178.604 176.600 0.088 0.000 0.991 126 E CA 1.043 57.478 56.400 0.059 0.000 0.810 126 E CB -0.025 29.780 29.700 0.176 0.000 0.742 126 E HN 0.453 nan 8.360 nan 0.000 0.466 127 R N -0.584 119.970 120.500 0.090 0.000 2.362 127 R HA 0.223 4.563 4.340 -0.000 0.000 0.227 127 R C 0.400 176.731 176.300 0.051 0.000 0.905 127 R CA 0.183 56.334 56.100 0.084 0.000 1.067 127 R CB 0.939 31.285 30.300 0.076 0.000 1.078 127 R HN -0.081 nan 8.270 nan 0.000 0.516 128 A N 0.465 123.306 122.820 0.035 0.000 3.106 128 A HA 0.496 4.816 4.320 -0.000 0.000 0.306 128 A C 0.736 178.328 177.584 0.014 0.000 1.192 128 A CA 0.008 52.061 52.037 0.026 0.000 0.994 128 A CB -0.024 18.989 19.000 0.021 0.000 1.107 128 A HN 0.293 nan 8.150 nan 0.000 0.585 129 G N -0.326 108.478 108.800 0.007 0.000 2.131 129 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.201 129 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.201 129 G C 0.495 175.375 174.900 -0.033 0.000 1.000 129 G CA 0.861 45.951 45.100 -0.016 0.000 0.680 129 G HN 1.597 nan 8.290 nan 0.000 0.514 130 T N -2.706 111.828 114.554 -0.033 0.000 2.412 130 T HA 0.550 4.900 4.350 -0.000 0.000 0.202 130 T C 1.881 176.524 174.700 -0.094 0.000 0.848 130 T CA 0.732 62.797 62.100 -0.058 0.000 1.196 130 T CB 0.206 69.043 68.868 -0.052 0.000 2.323 130 T HN 0.421 nan 8.240 nan 0.000 0.482 131 K N 0.525 120.830 120.400 -0.158 0.000 2.209 131 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 131 K C 1.149 177.529 176.600 -0.366 0.000 1.048 131 K CA 1.401 57.516 56.287 -0.285 0.000 0.940 131 K CB -0.473 31.796 32.500 -0.384 0.000 0.729 131 K HN 0.530 nan 8.250 nan 0.000 0.451 132 H N 0.739 119.799 119.070 -0.016 0.000 2.488 132 H HA 0.273 4.829 4.556 -0.000 0.000 0.294 132 H C 0.996 176.315 175.328 -0.014 0.000 1.088 132 H CA 0.445 56.486 56.048 -0.011 0.000 1.086 132 H CB 0.239 30.002 29.762 0.001 0.000 1.569 132 H HN 0.533 nan 8.280 nan 0.000 0.548 133 G N 1.543 110.364 108.800 0.035 0.000 2.542 133 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 133 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 133 G C -0.308 174.602 174.900 0.015 0.000 1.286 133 G CA -0.287 44.812 45.100 -0.001 0.000 0.904 133 G HN 0.466 nan 8.290 nan 0.000 0.577 134 N N 0.039 118.758 118.700 0.031 0.000 2.549 134 N HA 0.350 5.090 4.740 -0.000 0.000 0.281 134 N C 0.808 176.388 175.510 0.116 0.000 1.084 134 N CA -0.390 52.700 53.050 0.066 0.000 0.862 134 N CB 1.743 40.271 38.487 0.068 0.000 1.333 134 N HN 0.602 nan 8.380 nan 0.000 0.523 135 K N 2.648 123.095 120.400 0.077 0.000 2.209 135 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 135 K C 1.612 178.244 176.600 0.053 0.000 1.048 135 K CA 1.829 58.151 56.287 0.058 0.000 0.940 135 K CB -0.433 32.075 32.500 0.013 0.000 0.729 135 K HN 0.653 nan 8.250 nan 0.000 0.451 136 G N -0.612 108.226 108.800 0.063 0.000 2.402 136 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 136 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 136 G C 1.420 176.361 174.900 0.068 0.000 1.162 136 G CA 0.606 45.730 45.100 0.041 0.000 0.777 136 G HN 0.484 nan 8.290 nan 0.000 0.539 137 W N 1.202 122.479 121.300 -0.038 0.000 2.338 137 W HA -0.067 4.593 4.660 -0.000 0.000 0.304 137 W C 2.630 179.121 176.519 -0.047 0.000 1.212 137 W CA 1.720 59.043 57.345 -0.037 0.000 1.264 137 W CB 0.101 29.555 29.460 -0.010 0.000 1.142 137 W HN 0.369 nan 8.180 nan 0.000 0.512 138 E N -0.143 120.215 120.200 0.263 0.000 2.051 138 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 138 E C 2.177 178.786 176.600 0.016 0.000 0.991 138 E CA 1.703 58.199 56.400 0.159 0.000 0.799 138 E CB -0.444 29.339 29.700 0.138 0.000 0.748 138 E HN 0.196 nan 8.360 nan 0.000 0.449 139 A N 1.015 123.830 122.820 -0.007 0.000 1.930 139 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 139 A C 2.360 179.866 177.584 -0.130 0.000 1.175 139 A CA 1.634 53.644 52.037 -0.046 0.000 0.627 139 A CB -0.651 18.326 19.000 -0.040 0.000 0.815 139 A HN 0.433 nan 8.150 nan 0.000 0.443 140 A N -0.527 122.167 122.820 -0.212 0.000 1.898 140 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 140 A C 2.096 179.411 177.584 -0.448 0.000 1.181 140 A CA 1.580 53.390 52.037 -0.377 0.000 0.620 140 A CB -0.592 18.128 19.000 -0.467 0.000 0.819 140 A HN 0.575 nan 8.150 nan 0.000 0.442 141 L N -0.066 120.886 121.223 -0.453 0.000 2.042 141 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 141 L C 2.666 179.387 176.870 -0.250 0.000 1.076 141 L CA 2.463 57.029 54.840 -0.457 0.000 0.749 141 L CB -0.656 41.167 42.059 -0.393 0.000 0.893 141 L HN 0.378 nan 8.230 nan 0.000 0.432 142 S N -0.985 114.626 115.700 -0.148 0.000 2.370 142 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 142 S C 2.139 176.695 174.600 -0.073 0.000 1.033 142 S CA 1.308 59.462 58.200 -0.078 0.000 1.011 142 S CB -0.429 62.750 63.200 -0.035 0.000 0.852 142 S HN 0.625 nan 8.310 nan 0.000 0.457 143 A N 1.157 123.922 122.820 -0.092 0.000 1.930 143 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 143 A C 2.111 179.760 177.584 0.109 0.000 1.175 143 A CA 1.368 53.402 52.037 -0.004 0.000 0.627 143 A CB -0.719 18.284 19.000 0.004 0.000 0.815 143 A HN 0.626 nan 8.150 nan 0.000 0.443 144 I N -0.610 119.955 120.570 -0.008 0.000 2.127 144 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 144 I C 2.588 178.732 176.117 0.045 0.000 1.075 144 I CA 1.976 63.322 61.300 0.078 0.000 1.334 144 I CB -0.345 37.562 38.000 -0.155 0.000 1.040 144 I HN 0.542 nan 8.210 nan 0.000 0.405 145 E N 0.724 120.911 120.200 -0.022 0.000 2.058 145 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 145 E C 2.369 178.995 176.600 0.042 0.000 0.997 145 E CA 1.419 57.824 56.400 0.009 0.000 0.801 145 E CB 0.078 29.774 29.700 -0.006 0.000 0.746 145 E HN 0.266 nan 8.360 nan 0.000 0.450 146 M N 0.297 119.905 119.600 0.013 0.000 2.132 146 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 146 M C 2.441 178.734 176.300 -0.011 0.000 1.065 146 M CA 1.437 56.726 55.300 -0.018 0.000 1.122 146 M CB -1.071 31.447 32.600 -0.137 0.000 1.365 146 M HN 0.259 nan 8.290 nan 0.000 0.411 147 A N 0.864 123.683 122.820 -0.001 0.000 1.902 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 147 A C 2.048 179.678 177.584 0.077 0.000 1.181 147 A CA 1.762 53.801 52.037 0.004 0.000 0.623 147 A CB -0.752 18.228 19.000 -0.033 0.000 0.818 147 A HN 0.474 nan 8.150 nan 0.000 0.443 148 N N -0.202 118.548 118.700 0.083 0.000 2.120 148 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 148 N C 1.670 177.261 175.510 0.135 0.000 1.024 148 N CA 1.553 54.658 53.050 0.092 0.000 0.852 148 N CB -0.565 37.968 38.487 0.076 0.000 1.003 148 N HN 0.441 nan 8.380 nan 0.000 0.424 149 L N 0.288 121.615 121.223 0.174 0.000 2.012 149 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 149 L C 1.821 178.845 176.870 0.257 0.000 1.073 149 L CA 1.598 56.572 54.840 0.223 0.000 0.748 149 L CB -0.832 41.383 42.059 0.260 0.000 0.891 149 L HN -0.049 nan 8.230 nan 0.000 0.431 150 F N 0.308 120.264 119.950 0.011 0.000 2.293 150 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 150 F C 2.333 178.135 175.800 0.003 0.000 1.086 150 F CA 0.968 58.962 58.000 -0.009 0.000 1.375 150 F CB -0.632 38.354 39.000 -0.022 0.000 1.045 150 F HN 0.123 nan 8.300 nan 0.000 0.516 151 K N -0.234 120.261 120.400 0.159 0.000 2.211 151 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 151 K C 2.041 178.682 176.600 0.067 0.000 1.047 151 K CA 1.763 58.102 56.287 0.086 0.000 0.935 151 K CB -0.255 32.286 32.500 0.068 0.000 0.728 151 K HN 0.336 nan 8.250 nan 0.000 0.452 152 S N -0.088 115.668 115.700 0.093 0.000 2.499 152 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 152 S C 1.756 176.416 174.600 0.100 0.000 1.050 152 S CA -0.198 58.083 58.200 0.135 0.000 0.928 152 S CB -0.057 63.271 63.200 0.213 0.000 0.803 152 S HN 0.094 nan 8.310 nan 0.000 0.506 153 L N 1.671 122.840 121.223 -0.091 0.000 2.131 153 L HA 0.407 4.747 4.340 -0.000 0.000 0.206 153 L C 1.117 177.702 176.870 -0.475 0.000 1.087 153 L CA 1.002 55.574 54.840 -0.446 0.000 0.767 153 L CB -0.548 41.126 42.059 -0.642 0.000 0.917 153 L HN 0.205 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.225 120.500 -0.459 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.882 56.100 -0.364 0.000 0.921 154 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535