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 2b6e_1_B DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINLL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.646 176.870 -0.373 0.000 1.165 2 L CA 0.000 54.531 54.840 -0.515 0.000 0.813 2 L CB 0.000 41.546 42.059 -0.856 0.000 0.961 3 W N 2.353 123.731 121.300 0.130 0.000 2.181 3 W HA 0.350 5.010 4.660 0.000 0.000 0.335 3 W C 1.183 177.762 176.519 0.101 0.000 1.310 3 W CA -0.092 57.338 57.345 0.142 0.000 1.226 3 W CB 0.310 29.917 29.460 0.245 0.000 1.155 3 W HN -0.082 nan 8.180 nan 0.000 0.565 4 K N 1.107 121.697 120.400 0.317 0.000 2.391 4 K HA 0.120 4.440 4.320 0.000 0.000 0.197 4 K C 0.231 176.932 176.600 0.168 0.000 1.087 4 K CA 0.110 56.508 56.287 0.185 0.000 1.012 4 K CB 0.475 33.052 32.500 0.128 0.000 0.925 4 K HN 0.316 nan 8.250 nan 0.000 0.547 5 K N 1.349 121.876 120.400 0.213 0.000 2.138 5 K HA 0.165 4.485 4.320 0.000 0.000 0.263 5 K C -0.319 176.401 176.600 0.201 0.000 0.965 5 K CA -0.288 56.094 56.287 0.158 0.000 0.868 5 K CB 1.925 34.493 32.500 0.114 0.000 1.083 5 K HN -0.192 nan 8.250 nan 0.000 0.443 6 T N 2.556 117.171 114.554 0.102 0.000 2.897 6 T HA 0.506 4.856 4.350 0.000 0.000 0.294 6 T C -0.844 173.892 174.700 0.060 0.000 1.004 6 T CA -0.330 61.777 62.100 0.011 0.000 1.106 6 T CB -0.016 68.838 68.868 -0.023 0.000 0.949 6 T HN 0.451 nan 8.240 nan 0.000 0.520 7 F N 0.648 120.483 119.950 -0.192 0.000 2.741 7 F HA 0.689 5.216 4.527 0.000 0.000 0.311 7 F C -0.834 174.813 175.800 -0.255 0.000 1.149 7 F CA -1.014 56.842 58.000 -0.241 0.000 0.930 7 F CB 1.085 39.876 39.000 -0.348 0.000 1.312 7 F HN 0.638 nan 8.300 nan 0.000 0.450 8 T N -0.425 114.130 114.554 0.002 0.000 2.906 8 T HA 0.495 4.845 4.350 0.000 0.000 0.295 8 T C 0.301 175.061 174.700 0.101 0.000 1.061 8 T CA -0.896 61.187 62.100 -0.030 0.000 1.000 8 T CB 1.767 70.620 68.868 -0.026 0.000 1.103 8 T HN 0.895 nan 8.240 nan 0.000 0.486 9 L N 0.709 122.002 121.223 0.117 0.000 2.131 9 L HA -0.040 4.300 4.340 0.000 0.000 0.210 9 L C 2.919 179.814 176.870 0.042 0.000 1.092 9 L CA 1.565 56.462 54.840 0.096 0.000 0.759 9 L CB -0.455 41.684 42.059 0.133 0.000 0.903 9 L HN 0.884 nan 8.230 nan 0.000 0.435 10 E N 0.764 120.986 120.200 0.036 0.000 2.058 10 E HA -0.249 4.101 4.350 0.000 0.000 0.194 10 E C 1.854 178.457 176.600 0.004 0.000 0.997 10 E CA 1.735 58.145 56.400 0.017 0.000 0.801 10 E CB -0.014 29.694 29.700 0.013 0.000 0.746 10 E HN 0.578 nan 8.360 nan 0.000 0.450 11 N N -0.029 118.674 118.700 0.005 0.000 2.188 11 N HA -0.129 4.611 4.740 0.000 0.000 0.184 11 N C 2.009 177.505 175.510 -0.023 0.000 1.018 11 N CA 0.648 53.695 53.050 -0.006 0.000 0.858 11 N CB -0.002 38.485 38.487 0.000 0.000 0.989 11 N HN 0.156 nan 8.380 nan 0.000 0.426 12 L N 0.959 122.163 121.223 -0.033 0.000 2.056 12 L HA -0.112 4.228 4.340 0.000 0.000 0.207 12 L C 1.872 178.703 176.870 -0.064 0.000 1.078 12 L CA 0.841 55.632 54.840 -0.082 0.000 0.749 12 L CB -0.389 41.582 42.059 -0.146 0.000 0.901 12 L HN 0.247 nan 8.230 nan 0.000 0.433 13 N N -0.541 118.136 118.700 -0.038 0.000 2.309 13 N HA -0.170 4.570 4.740 0.000 0.000 0.182 13 N C 1.889 177.384 175.510 -0.024 0.000 1.018 13 N CA 0.798 53.831 53.050 -0.028 0.000 0.876 13 N CB -0.030 38.450 38.487 -0.012 0.000 0.972 13 N HN 0.357 nan 8.380 nan 0.000 0.434 14 Q N 0.967 120.754 119.800 -0.022 0.000 2.046 14 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 14 Q C 2.123 178.108 176.000 -0.025 0.000 0.975 14 Q CA 0.684 56.476 55.803 -0.019 0.000 0.836 14 Q CB -0.395 28.334 28.738 -0.015 0.000 0.896 14 Q HN 0.283 nan 8.270 nan 0.000 0.428 15 L N 0.205 121.406 121.223 -0.035 0.000 2.079 15 L HA -0.159 4.181 4.340 0.000 0.000 0.210 15 L C 2.003 178.848 176.870 -0.043 0.000 1.081 15 L CA 1.756 56.570 54.840 -0.042 0.000 0.752 15 L CB -0.597 41.427 42.059 -0.059 0.000 0.896 15 L HN 0.171 nan 8.230 nan 0.000 0.433 16 C N 0.030 119.304 119.300 -0.044 0.000 2.626 16 C HA 0.200 4.660 4.460 0.000 0.000 0.266 16 C C 1.574 176.550 174.990 -0.025 0.000 1.317 16 C CA 0.025 59.019 59.018 -0.040 0.000 1.716 16 C CB -2.041 25.671 27.740 -0.046 0.000 1.819 16 C HN 0.695 nan 8.230 nan 0.000 0.578 17 S N 1.500 117.188 115.700 -0.020 0.000 2.573 17 S HA 0.117 4.587 4.470 0.000 0.000 0.277 17 S C 0.356 174.949 174.600 -0.010 0.000 1.346 17 S CA 0.057 58.251 58.200 -0.011 0.000 1.034 17 S CB -0.058 63.136 63.200 -0.010 0.000 0.879 17 S HN 0.567 nan 8.310 nan 0.000 0.528 18 N N 0.039 118.737 118.700 -0.002 0.000 2.705 18 N HA -0.215 4.525 4.740 0.000 0.000 0.255 18 N C -0.329 175.170 175.510 -0.018 0.000 1.008 18 N CA 1.034 54.080 53.050 -0.006 0.000 0.742 18 N CB -1.442 37.038 38.487 -0.012 0.000 0.906 18 N HN 1.121 nan 8.380 nan 0.000 0.541 19 S N -2.262 113.432 115.700 -0.010 0.000 2.776 19 S HA 0.831 5.302 4.470 0.000 0.000 0.292 19 S C 1.154 175.754 174.600 0.000 0.000 1.187 19 S CA -0.328 57.860 58.200 -0.021 0.000 0.834 19 S CB 0.870 64.055 63.200 -0.024 0.000 1.199 19 S HN 0.436 nan 8.310 nan 0.000 0.514 20 A N 0.502 123.316 122.820 -0.009 0.000 2.019 20 A HA 0.090 4.410 4.320 0.000 0.000 0.219 20 A C 1.988 179.595 177.584 0.038 0.000 1.164 20 A CA 1.850 53.900 52.037 0.022 0.000 0.644 20 A CB -1.334 17.663 19.000 -0.005 0.000 0.805 20 A HN 0.870 nan 8.150 nan 0.000 0.449 21 V N 0.872 120.790 119.914 0.007 0.000 2.261 21 V HA -0.255 3.865 4.120 0.000 0.000 0.246 21 V C 2.984 179.080 176.094 0.003 0.000 1.047 21 V CA 2.449 64.746 62.300 -0.006 0.000 1.015 21 V CB -1.132 30.676 31.823 -0.024 0.000 0.642 21 V HN 0.788 nan 8.190 nan 0.000 0.446 22 S N -0.391 115.319 115.700 0.015 0.000 2.402 22 S HA -0.265 4.205 4.470 0.000 0.000 0.229 22 S C 1.938 176.559 174.600 0.035 0.000 1.021 22 S CA 1.593 59.803 58.200 0.017 0.000 0.974 22 S CB -0.729 62.482 63.200 0.019 0.000 0.800 22 S HN 0.723 nan 8.310 nan 0.000 0.484 23 H N 1.467 120.512 119.070 -0.043 0.000 2.456 23 H HA 0.202 4.758 4.556 0.000 0.000 0.296 23 H C 1.395 176.682 175.328 -0.068 0.000 1.079 23 H CA 1.398 57.416 56.048 -0.050 0.000 1.322 23 H CB -0.303 29.429 29.762 -0.049 0.000 1.388 23 H HN 0.392 nan 8.280 nan 0.000 0.538 24 L N -1.074 120.105 121.223 -0.075 0.000 2.628 24 L HA 0.221 4.562 4.340 0.000 0.000 0.229 24 L C 1.451 178.250 176.870 -0.118 0.000 1.137 24 L CA 0.392 55.151 54.840 -0.134 0.000 0.909 24 L CB 0.234 42.249 42.059 -0.074 0.000 1.137 24 L HN 0.526 nan 8.230 nan 0.000 0.470 25 G N 1.159 109.902 108.800 -0.094 0.000 2.179 25 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 25 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 25 G C 0.251 175.126 174.900 -0.042 0.000 1.010 25 G CA -0.048 45.011 45.100 -0.068 0.000 0.736 25 G HN 0.329 nan 8.290 nan 0.000 0.513 26 I N 0.410 120.959 120.570 -0.034 0.000 2.529 26 I HA 0.357 4.527 4.170 0.000 0.000 0.284 26 I C 0.623 176.730 176.117 -0.016 0.000 1.082 26 I CA 0.139 61.425 61.300 -0.023 0.000 1.406 26 I CB 1.207 39.193 38.000 -0.024 0.000 1.405 26 I HN 0.216 nan 8.210 nan 0.000 0.548 27 E N 6.486 126.682 120.200 -0.006 0.000 2.224 27 E HA 0.322 4.672 4.350 0.000 0.000 0.265 27 E C -1.077 175.527 176.600 0.007 0.000 0.878 27 E CA -0.897 55.503 56.400 -0.000 0.000 0.759 27 E CB 1.421 31.126 29.700 0.009 0.000 1.164 27 E HN 0.352 nan 8.360 nan 0.000 0.414 28 I N 4.550 125.118 120.570 -0.003 0.000 2.483 28 I HA -0.034 4.136 4.170 0.000 0.000 0.291 28 I C 1.434 177.578 176.117 0.044 0.000 1.112 28 I CA 0.506 61.805 61.300 -0.001 0.000 1.350 28 I CB -0.043 37.926 38.000 -0.052 0.000 1.419 28 I HN 0.531 nan 8.210 nan 0.000 0.523 29 S N 4.403 120.150 115.700 0.079 0.000 2.483 29 S HA 0.512 4.982 4.470 0.000 0.000 0.221 29 S C 0.716 175.410 174.600 0.156 0.000 1.030 29 S CA 0.283 58.546 58.200 0.106 0.000 0.925 29 S CB 0.584 63.843 63.200 0.098 0.000 0.795 29 S HN 0.761 nan 8.310 nan 0.000 0.511 30 A N 0.571 123.524 122.820 0.221 0.000 2.586 30 A HA 0.678 4.998 4.320 0.000 0.000 0.291 30 A C -1.582 176.160 177.584 0.263 0.000 1.062 30 A CA -0.945 51.241 52.037 0.249 0.000 0.666 30 A CB 0.535 19.724 19.000 0.316 0.000 1.281 30 A HN 1.019 nan 8.150 nan 0.000 0.421 31 F N -1.151 118.662 119.950 -0.228 0.000 2.654 31 F HA 0.870 5.397 4.527 0.000 0.000 0.308 31 F C 0.081 175.234 175.800 -1.078 0.000 1.108 31 F CA -0.150 57.457 58.000 -0.654 0.000 0.957 31 F CB 0.967 39.787 39.000 -0.300 0.000 1.309 31 F HN 1.129 nan 8.300 nan 0.000 0.446 32 G N 0.877 108.689 108.800 -1.645 0.000 3.209 32 G HA2 0.397 4.357 3.960 0.000 0.000 0.236 32 G HA3 0.397 4.357 3.960 0.000 0.000 0.236 32 G C -0.261 174.533 174.900 -0.178 0.000 1.329 32 G CA -0.657 43.748 45.100 -1.159 0.000 1.015 32 G HN 0.765 nan 8.290 nan 0.000 0.571 33 E N -0.219 119.956 120.200 -0.042 0.000 2.150 33 E HA -0.060 4.290 4.350 0.000 0.000 0.193 33 E C 0.303 176.848 176.600 -0.091 0.000 0.985 33 E CA 1.475 57.921 56.400 0.077 0.000 0.814 33 E CB 0.160 29.887 29.700 0.045 0.000 0.752 33 E HN 0.554 nan 8.360 nan 0.000 0.466 34 D N -1.104 119.287 120.400 -0.015 0.000 2.760 34 D HA 0.038 4.678 4.640 0.000 0.000 0.314 34 D C -0.358 176.120 176.300 0.296 0.000 1.464 34 D CA -0.542 53.421 54.000 -0.062 0.000 0.797 34 D CB -0.634 40.158 40.800 -0.014 0.000 1.149 34 D HN 0.222 nan 8.370 nan 0.000 0.455 35 W N -0.232 121.344 121.300 0.459 0.000 3.146 35 W HA 0.709 5.369 4.660 0.000 0.000 0.319 35 W C -2.213 174.691 176.519 0.642 0.000 1.258 35 W CA -1.383 56.262 57.345 0.501 0.000 1.189 35 W CB 0.552 30.189 29.460 0.295 0.000 1.412 35 W HN -0.119 nan 8.180 nan 0.000 0.567 36 I N 1.289 122.321 120.570 0.771 0.000 2.752 36 I HA 0.418 4.588 4.170 0.000 0.000 0.295 36 I C -1.124 175.262 176.117 0.448 0.000 1.219 36 I CA -0.446 61.117 61.300 0.439 0.000 1.030 36 I CB 2.663 40.677 38.000 0.022 0.000 1.259 36 I HN 0.586 nan 8.210 nan 0.000 0.423 37 E N 5.028 125.464 120.200 0.393 0.000 2.336 37 E HA 0.825 5.175 4.350 0.000 0.000 0.267 37 E C -1.405 175.283 176.600 0.148 0.000 0.906 37 E CA -1.135 55.432 56.400 0.279 0.000 0.781 37 E CB 2.351 32.248 29.700 0.329 0.000 1.261 37 E HN 0.625 nan 8.360 nan 0.000 0.436 38 A N 1.026 123.904 122.820 0.096 0.000 2.486 38 A HA 0.668 4.988 4.320 0.000 0.000 0.300 38 A C -0.368 177.243 177.584 0.046 0.000 1.048 38 A CA -0.671 51.396 52.037 0.050 0.000 0.696 38 A CB 1.490 20.497 19.000 0.012 0.000 1.278 38 A HN 0.589 nan 8.150 nan 0.000 0.405 42 V N 2.287 122.190 119.914 -0.019 0.000 2.259 42 V HA 0.458 4.579 4.120 0.000 0.000 0.267 42 V C 0.008 176.093 176.094 -0.014 0.000 1.051 42 V CA 0.249 62.538 62.300 -0.018 0.000 0.830 42 V CB 0.222 32.044 31.823 -0.002 0.000 1.080 42 V HN 0.878 nan 8.190 nan 0.000 0.467 43 D N 0.903 121.281 120.400 -0.037 0.000 3.009 43 D HA 0.188 4.828 4.640 0.000 0.000 0.318 43 D C 1.260 177.540 176.300 -0.034 0.000 1.273 43 D CA -0.441 53.560 54.000 0.001 0.000 1.001 43 D CB 0.274 41.103 40.800 0.049 0.000 1.411 43 D HN 0.267 nan 8.370 nan 0.000 0.577 44 H N -0.058 118.983 119.070 -0.049 0.000 2.492 44 H HA -0.016 4.540 4.556 0.000 0.000 0.296 44 H C 1.058 176.342 175.328 -0.073 0.000 1.095 44 H CA 1.319 57.333 56.048 -0.056 0.000 1.281 44 H CB -0.157 29.576 29.762 -0.048 0.000 1.374 44 H HN 0.315 nan 8.280 nan 0.000 0.545 45 R N 0.826 120.892 120.500 -0.723 0.000 2.193 45 R HA 0.036 4.376 4.340 0.000 0.000 0.213 45 R C 0.915 177.042 176.300 -0.289 0.000 1.055 45 R CA 1.169 56.940 56.100 -0.549 0.000 0.995 45 R CB 0.260 30.208 30.300 -0.588 0.000 0.893 45 R HN 0.561 nan 8.270 nan 0.000 0.459 49 P HA -0.073 nan 4.420 nan 0.000 0.218 49 P C 0.703 177.862 177.300 -0.235 0.000 1.148 49 P CA 1.327 64.242 63.100 -0.308 0.000 0.822 49 P CB -0.067 31.535 31.700 -0.163 0.000 0.784 50 F N -2.891 117.060 119.950 0.002 0.000 2.693 50 F HA 0.541 5.068 4.527 0.000 0.000 0.303 50 F C 1.370 177.170 175.800 -0.002 0.000 1.143 50 F CA -0.187 57.811 58.000 -0.003 0.000 1.389 50 F CB -1.110 37.883 39.000 -0.012 0.000 1.060 50 F HN -0.022 nan 8.300 nan 0.000 0.535 51 G N 0.395 109.203 108.800 0.012 0.000 2.141 51 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 51 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 51 G C -0.106 174.828 174.900 0.056 0.000 0.982 51 G CA 0.002 45.128 45.100 0.043 0.000 0.662 51 G HN 0.931 nan 8.290 nan 0.000 0.527 52 V N -2.352 117.596 119.914 0.057 0.000 2.960 52 V HA 0.885 5.005 4.120 0.000 0.000 0.315 52 V C 0.702 176.797 176.094 0.001 0.000 1.087 52 V CA -1.388 60.952 62.300 0.067 0.000 0.982 52 V CB 1.897 33.812 31.823 0.154 0.000 1.039 52 V HN 1.104 nan 8.190 nan 0.000 0.437 53 L N 3.079 124.308 121.223 0.008 0.000 2.578 53 L HA 0.177 4.517 4.340 0.000 0.000 0.279 53 L C 0.385 177.248 176.870 -0.012 0.000 1.227 53 L CA 0.837 55.676 54.840 -0.001 0.000 0.900 53 L CB -0.422 41.639 42.059 0.004 0.000 1.144 53 L HN 1.015 nan 8.230 nan 0.000 0.496 54 H N 4.422 123.424 119.070 -0.113 0.000 2.878 54 H HA 0.135 4.691 4.556 0.000 0.000 0.290 54 H C 1.132 176.365 175.328 -0.158 0.000 1.065 54 H CA 0.625 56.592 56.048 -0.136 0.000 1.477 54 H CB 1.213 30.897 29.762 -0.129 0.000 1.484 54 H HN 0.879 nan 8.280 nan 0.000 0.504 55 G N 3.678 112.331 108.800 -0.245 0.000 2.469 55 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 55 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 55 G C 1.663 176.562 174.900 -0.001 0.000 1.136 55 G CA 0.597 45.383 45.100 -0.524 0.000 0.759 55 G HN 0.702 nan 8.290 nan 0.000 0.562 56 G N 0.109 109.112 108.800 0.339 0.000 2.422 56 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 56 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 56 G C 1.672 176.659 174.900 0.146 0.000 1.140 56 G CA 1.057 46.342 45.100 0.309 0.000 0.775 56 G HN 0.339 nan 8.290 nan 0.000 0.545 57 V N 0.957 120.931 119.914 0.100 0.000 2.667 57 V HA -0.109 4.011 4.120 0.000 0.000 0.252 57 V C 2.980 179.093 176.094 0.032 0.000 1.065 57 V CA 1.852 64.138 62.300 -0.023 0.000 1.083 57 V CB -0.055 31.708 31.823 -0.100 0.000 0.692 57 V HN 0.328 nan 8.190 nan 0.000 0.468 58 S N 0.205 115.951 115.700 0.077 0.000 2.383 58 S HA -0.148 4.322 4.470 0.000 0.000 0.227 58 S C 2.038 176.699 174.600 0.102 0.000 1.026 58 S CA 1.410 59.661 58.200 0.086 0.000 0.981 58 S CB -0.139 63.133 63.200 0.120 0.000 0.818 58 S HN 0.418 nan 8.310 nan 0.000 0.472 59 V N 2.104 122.101 119.914 0.138 0.000 2.407 59 V HA -0.176 3.944 4.120 0.000 0.000 0.248 59 V C 2.638 178.767 176.094 0.058 0.000 1.055 59 V CA 1.551 63.916 62.300 0.109 0.000 1.049 59 V CB -1.270 30.630 31.823 0.128 0.000 0.662 59 V HN 0.530 nan 8.190 nan 0.000 0.455 60 A N 0.200 123.044 122.820 0.040 0.000 1.908 60 A HA -0.217 4.104 4.320 0.000 0.000 0.218 60 A C 2.180 179.766 177.584 0.004 0.000 1.181 60 A CA 2.194 54.237 52.037 0.010 0.000 0.627 60 A CB -0.586 18.407 19.000 -0.011 0.000 0.818 60 A HN 0.473 nan 8.150 nan 0.000 0.445 61 L N -0.245 120.985 121.223 0.010 0.000 2.046 61 L HA -0.041 4.299 4.340 0.000 0.000 0.208 61 L C 2.613 179.489 176.870 0.009 0.000 1.077 61 L CA 2.280 57.124 54.840 0.005 0.000 0.747 61 L CB -0.906 41.161 42.059 0.014 0.000 0.896 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 A N -0.594 122.243 122.820 0.028 0.000 1.877 62 A HA -0.289 4.031 4.320 0.000 0.000 0.216 62 A C 2.339 179.927 177.584 0.007 0.000 1.186 62 A CA 1.867 53.923 52.037 0.031 0.000 0.620 62 A CB -0.851 18.181 19.000 0.053 0.000 0.822 62 A HN 0.627 nan 8.150 nan 0.000 0.443 63 E N -0.907 119.295 120.200 0.004 0.000 2.110 63 E HA -0.142 4.208 4.350 0.000 0.000 0.193 63 E C 1.965 178.533 176.600 -0.053 0.000 0.988 63 E CA 1.629 58.019 56.400 -0.017 0.000 0.804 63 E CB -0.176 29.520 29.700 -0.006 0.000 0.745 63 E HN 0.573 nan 8.360 nan 0.000 0.458 64 T N 0.889 115.414 114.554 -0.047 0.000 2.643 64 T HA -0.178 4.172 4.350 0.000 0.000 0.264 64 T C 1.785 176.421 174.700 -0.107 0.000 1.045 64 T CA 1.377 63.435 62.100 -0.069 0.000 1.155 64 T CB -0.292 68.545 68.868 -0.051 0.000 0.863 64 T HN 0.159 nan 8.240 nan 0.000 0.420 65 I N 1.344 121.860 120.570 -0.089 0.000 2.315 65 I HA 0.051 4.222 4.170 0.000 0.000 0.248 65 I C 2.415 178.406 176.117 -0.209 0.000 1.117 65 I CA 1.033 62.262 61.300 -0.118 0.000 1.404 65 I CB -0.872 37.104 38.000 -0.041 0.000 1.071 65 I HN 0.269 nan 8.210 nan 0.000 0.419 66 G N -0.998 107.686 108.800 -0.193 0.000 2.408 66 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 66 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 66 G C 1.691 176.269 174.900 -0.536 0.000 1.150 66 G CA 0.863 45.751 45.100 -0.354 0.000 0.776 66 G HN 0.445 nan 8.290 nan 0.000 0.542 67 S N 0.151 115.668 115.700 -0.305 0.000 2.387 67 S HA -0.051 4.419 4.470 0.000 0.000 0.226 67 S C 2.128 176.556 174.600 -0.286 0.000 1.026 67 S CA 0.886 58.933 58.200 -0.256 0.000 0.972 67 S CB -0.198 62.916 63.200 -0.143 0.000 0.814 67 S HN 0.247 nan 8.310 nan 0.000 0.477 68 L N 2.181 123.230 121.223 -0.290 0.000 2.027 68 L HA 0.044 4.384 4.340 0.000 0.000 0.206 68 L C 2.367 179.010 176.870 -0.379 0.000 1.074 68 L CA 1.890 56.550 54.840 -0.300 0.000 0.745 68 L CB -1.165 40.720 42.059 -0.291 0.000 0.898 68 L HN 0.232 nan 8.230 nan 0.000 0.433 69 A N -0.403 122.124 122.820 -0.488 0.000 1.883 69 A HA -0.145 4.175 4.320 0.000 0.000 0.217 69 A C 2.357 179.703 177.584 -0.397 0.000 1.186 69 A CA 1.825 53.560 52.037 -0.503 0.000 0.624 69 A CB -1.691 16.778 19.000 -0.886 0.000 0.822 69 A HN 0.548 nan 8.150 nan 0.000 0.444 70 G N -0.167 108.240 108.800 -0.654 0.000 2.440 70 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 70 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 70 G C 1.979 176.914 174.900 0.058 0.000 1.154 70 G CA 1.909 46.947 45.100 -0.104 0.000 0.767 70 G HN 0.900 nan 8.290 nan 0.000 0.552 71 S N 0.516 116.181 115.700 -0.058 0.000 2.402 71 S HA 0.074 4.544 4.470 0.000 0.000 0.229 71 S C 2.246 176.853 174.600 0.011 0.000 1.021 71 S CA 0.761 58.948 58.200 -0.022 0.000 0.974 71 S CB -0.342 62.813 63.200 -0.075 0.000 0.800 71 S HN 0.268 nan 8.310 nan 0.000 0.484 72 L N 0.439 121.650 121.223 -0.019 0.000 2.465 72 L HA 0.063 4.403 4.340 0.000 0.000 0.224 72 L C 1.645 178.697 176.870 0.302 0.000 1.145 72 L CA 0.255 55.118 54.840 0.038 0.000 0.834 72 L CB -0.523 41.377 42.059 -0.266 0.000 0.944 72 L HN 0.457 nan 8.230 nan 0.000 0.451 73 C N -0.129 119.358 119.300 0.313 0.000 2.673 73 C HA 0.301 4.761 4.460 0.000 0.000 0.274 73 C C 0.979 176.078 174.990 0.181 0.000 1.276 73 C CA -0.492 58.704 59.018 0.297 0.000 1.701 73 C CB -1.057 26.898 27.740 0.359 0.000 1.836 73 C HN 0.200 nan 8.230 nan 0.000 0.596 74 L N 0.421 121.731 121.223 0.145 0.000 2.319 74 L HA 0.406 4.746 4.340 0.000 0.000 0.267 74 L C 0.117 177.036 176.870 0.082 0.000 1.011 74 L CA -0.501 54.398 54.840 0.098 0.000 0.818 74 L CB 1.170 43.277 42.059 0.080 0.000 1.316 74 L HN 0.133 nan 8.230 nan 0.000 0.432 75 E N 0.882 121.120 120.200 0.063 0.000 2.409 75 E HA 0.060 4.410 4.350 0.000 0.000 0.257 75 E C -0.549 176.076 176.600 0.043 0.000 1.150 75 E CA -0.559 55.873 56.400 0.052 0.000 0.942 75 E CB 0.523 30.247 29.700 0.040 0.000 0.979 75 E HN 0.345 nan 8.360 nan 0.000 0.447 76 E N -0.055 120.167 120.200 0.037 0.000 2.422 76 E HA 0.037 4.387 4.350 0.000 0.000 0.260 76 E C 0.919 177.531 176.600 0.021 0.000 1.108 76 E CA 0.891 57.307 56.400 0.026 0.000 0.943 76 E CB 0.659 30.372 29.700 0.022 0.000 0.961 76 E HN 0.838 nan 8.360 nan 0.000 0.443 77 G N 1.432 110.241 108.800 0.015 0.000 2.199 77 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 77 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 77 G C 0.211 175.119 174.900 0.013 0.000 0.982 77 G CA 0.616 45.724 45.100 0.012 0.000 0.632 77 G HN 0.381 nan 8.290 nan 0.000 0.529 78 K N -0.419 119.991 120.400 0.017 0.000 2.435 78 K HA 0.771 5.091 4.320 0.000 0.000 0.251 78 K C -0.430 176.181 176.600 0.017 0.000 0.954 78 K CA -0.182 56.117 56.287 0.020 0.000 0.820 78 K CB 2.482 34.999 32.500 0.029 0.000 1.292 78 K HN 0.142 nan 8.250 nan 0.000 0.436 79 T N -0.485 114.078 114.554 0.016 0.000 2.645 79 T HA 0.564 4.914 4.350 0.000 0.000 0.300 79 T C -1.678 173.031 174.700 0.015 0.000 1.210 79 T CA -0.596 61.508 62.100 0.008 0.000 1.034 79 T CB 1.321 70.184 68.868 -0.008 0.000 1.537 79 T HN 0.401 nan 8.240 nan 0.000 0.492 80 V N -0.422 119.495 119.914 0.004 0.000 3.046 80 V HA 0.998 5.118 4.120 0.000 0.000 0.316 80 V C -1.157 174.938 176.094 0.001 0.000 1.104 80 V CA -0.744 61.564 62.300 0.014 0.000 1.006 80 V CB 1.624 33.459 31.823 0.019 0.000 1.058 80 V HN 0.688 nan 8.190 nan 0.000 0.440 81 V N 1.185 121.105 119.914 0.011 0.000 2.638 81 V HA 0.740 4.860 4.120 0.000 0.000 0.306 81 V C 0.789 176.891 176.094 0.013 0.000 1.052 81 V CA 0.023 62.327 62.300 0.005 0.000 0.885 81 V CB 1.635 33.463 31.823 0.009 0.000 0.999 81 V HN 1.331 nan 8.190 nan 0.000 0.424 82 G N 2.749 111.551 108.800 0.004 0.000 2.361 82 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 82 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 82 G C 0.344 175.256 174.900 0.019 0.000 1.261 82 G CA -0.090 45.017 45.100 0.013 0.000 0.897 82 G HN 0.524 nan 8.290 nan 0.000 0.499 83 L N 1.461 122.702 121.223 0.030 0.000 2.262 83 L HA 0.303 4.643 4.340 0.000 0.000 0.197 83 L C 0.918 177.804 176.870 0.027 0.000 1.073 83 L CA 1.456 56.313 54.840 0.028 0.000 0.800 83 L CB -0.404 41.675 42.059 0.033 0.000 0.987 83 L HN 0.835 nan 8.230 nan 0.000 0.470 84 D N -2.397 118.023 120.400 0.033 0.000 2.622 84 D HA 0.500 5.140 4.640 0.000 0.000 0.255 84 D C -0.887 175.435 176.300 0.037 0.000 1.246 84 D CA -0.392 53.626 54.000 0.031 0.000 0.795 84 D CB 1.916 42.732 40.800 0.027 0.000 1.369 84 D HN -0.045 nan 8.370 nan 0.000 0.425 85 I N 0.227 120.817 120.570 0.033 0.000 2.841 85 I HA 0.592 4.762 4.170 0.000 0.000 0.298 85 I C -2.127 174.006 176.117 0.026 0.000 1.304 85 I CA -0.608 60.714 61.300 0.036 0.000 1.019 85 I CB 1.960 39.982 38.000 0.037 0.000 1.282 85 I HN 0.784 nan 8.210 nan 0.000 0.432 86 N N 5.440 124.152 118.700 0.021 0.000 2.455 86 N HA 0.942 5.682 4.740 0.000 0.000 0.278 86 N C -1.592 173.908 175.510 -0.016 0.000 1.291 86 N CA -0.527 52.523 53.050 0.000 0.000 0.780 86 N CB 2.322 40.808 38.487 -0.002 0.000 1.520 86 N HN 0.815 nan 8.380 nan 0.000 0.486 87 A N 0.311 123.091 122.820 -0.067 0.000 2.605 87 A HA 0.661 4.981 4.320 0.000 0.000 0.294 87 A C -1.885 175.549 177.584 -0.250 0.000 1.062 87 A CA -0.833 51.131 52.037 -0.122 0.000 0.682 87 A CB 0.984 19.921 19.000 -0.105 0.000 1.278 87 A HN 0.739 nan 8.150 nan 0.000 0.410 88 N N 0.437 119.003 118.700 -0.224 0.000 2.372 88 N HA 0.561 5.301 4.740 0.000 0.000 0.285 88 N C -1.373 174.007 175.510 -0.216 0.000 1.008 88 N CA -0.353 52.561 53.050 -0.227 0.000 0.880 88 N CB 1.130 39.565 38.487 -0.087 0.000 1.239 88 N HN 0.706 nan 8.380 nan 0.000 0.484 89 H N 1.782 120.866 119.070 0.023 0.000 2.652 89 H HA 0.239 4.795 4.556 0.000 0.000 0.298 89 H C 0.740 176.078 175.328 0.018 0.000 1.076 89 H CA -0.455 55.607 56.048 0.024 0.000 1.360 89 H CB 1.328 31.105 29.762 0.025 0.000 1.421 89 H HN 0.414 nan 8.280 nan 0.000 0.464 90 L N 2.860 124.155 121.223 0.121 0.000 2.298 90 L HA 0.204 4.544 4.340 0.000 0.000 0.209 90 L C 0.767 177.673 176.870 0.059 0.000 1.084 90 L CA 0.503 55.384 54.840 0.068 0.000 0.816 90 L CB 0.044 42.130 42.059 0.046 0.000 0.967 90 L HN 0.566 nan 8.230 nan 0.000 0.460 91 R N -0.374 120.166 120.500 0.066 0.000 2.690 91 R HA 0.451 4.791 4.340 0.000 0.000 0.269 91 R C -3.080 173.246 176.300 0.044 0.000 1.037 91 R CA -1.435 54.692 56.100 0.045 0.000 0.877 91 R CB 0.524 30.843 30.300 0.033 0.000 1.255 91 R HN -0.307 nan 8.270 nan 0.000 0.467 92 P HA 0.206 nan 4.420 nan 0.000 0.275 92 P C -0.763 176.558 177.300 0.034 0.000 1.228 92 P CA -0.487 62.636 63.100 0.037 0.000 0.786 92 P CB 1.366 33.090 31.700 0.039 0.000 0.927 93 V N 4.159 124.093 119.914 0.033 0.000 2.531 93 V HA 0.354 4.474 4.120 0.000 0.000 0.301 93 V C 1.264 177.376 176.094 0.029 0.000 1.034 93 V CA -0.480 61.837 62.300 0.028 0.000 0.865 93 V CB 1.741 33.578 31.823 0.023 0.000 0.995 93 V HN 0.547 nan 8.190 nan 0.000 0.424 94 R N 1.919 122.436 120.500 0.028 0.000 2.307 94 R HA 0.313 4.653 4.340 0.000 0.000 0.200 94 R C 0.485 176.798 176.300 0.021 0.000 0.893 94 R CA 0.533 56.650 56.100 0.029 0.000 1.042 94 R CB 0.921 31.240 30.300 0.033 0.000 1.059 94 R HN 0.806 nan 8.270 nan 0.000 0.530 95 S N -1.518 114.192 115.700 0.017 0.000 2.643 95 S HA 0.704 5.174 4.470 0.000 0.000 0.270 95 S C 0.137 174.744 174.600 0.012 0.000 1.166 95 S CA -0.330 57.879 58.200 0.014 0.000 0.815 95 S CB 1.821 65.030 63.200 0.015 0.000 1.139 95 S HN 0.324 nan 8.310 nan 0.000 0.472 96 G N 0.935 109.741 108.800 0.011 0.000 2.593 96 G HA2 -0.041 3.919 3.960 0.000 0.000 0.237 96 G HA3 -0.041 3.919 3.960 0.000 0.000 0.237 96 G C -1.110 173.794 174.900 0.007 0.000 1.312 96 G CA -0.066 45.039 45.100 0.009 0.000 0.896 96 G HN 0.909 nan 8.290 nan 0.000 0.574 97 K N -0.550 119.855 120.400 0.008 0.000 2.328 97 K HA 0.681 5.001 4.320 0.000 0.000 0.246 97 K C 0.156 176.763 176.600 0.011 0.000 0.955 97 K CA -0.488 55.803 56.287 0.007 0.000 0.817 97 K CB 2.582 35.088 32.500 0.009 0.000 1.208 97 K HN 1.071 nan 8.250 nan 0.000 0.432 98 V N -1.553 118.368 119.914 0.012 0.000 2.732 98 V HA 0.630 4.750 4.120 0.000 0.000 0.310 98 V C -0.444 175.663 176.094 0.022 0.000 1.053 98 V CA -0.502 61.809 62.300 0.018 0.000 0.957 98 V CB 1.744 33.579 31.823 0.021 0.000 1.018 98 V HN 0.695 nan 8.190 nan 0.000 0.452 99 T N 2.870 117.439 114.554 0.025 0.000 2.809 99 T HA 0.763 5.113 4.350 0.000 0.000 0.284 99 T C -0.141 174.583 174.700 0.039 0.000 0.992 99 T CA 0.021 62.141 62.100 0.033 0.000 0.957 99 T CB 1.318 70.203 68.868 0.029 0.000 0.942 99 T HN 1.314 nan 8.240 nan 0.000 0.439 100 A N 3.536 126.387 122.820 0.052 0.000 2.276 100 A HA 0.747 5.067 4.320 0.000 0.000 0.316 100 A C 0.064 177.704 177.584 0.093 0.000 1.229 100 A CA -0.764 51.310 52.037 0.063 0.000 0.851 100 A CB 0.617 19.651 19.000 0.055 0.000 1.165 100 A HN 0.788 nan 8.150 nan 0.000 0.513 101 R N 2.510 123.070 120.500 0.100 0.000 2.387 101 R HA 0.630 4.970 4.340 0.000 0.000 0.314 101 R C -0.584 175.841 176.300 0.208 0.000 0.958 101 R CA -0.291 55.906 56.100 0.162 0.000 0.846 101 R CB 1.299 31.643 30.300 0.074 0.000 1.147 101 R HN 0.803 nan 8.270 nan 0.000 0.447 102 A N 3.082 126.077 122.820 0.292 0.000 2.276 102 A HA 0.511 4.831 4.320 0.000 0.000 0.316 102 A C -0.538 177.393 177.584 0.579 0.000 1.229 102 A CA -0.505 51.748 52.037 0.361 0.000 0.851 102 A CB 1.110 20.223 19.000 0.188 0.000 1.165 102 A HN 0.806 nan 8.150 nan 0.000 0.513 103 T N 0.843 115.742 114.554 0.575 0.000 2.893 103 T HA 0.769 5.119 4.350 0.000 0.000 0.293 103 T C -3.197 171.587 174.700 0.140 0.000 1.027 103 T CA -2.013 60.345 62.100 0.431 0.000 0.988 103 T CB 2.112 71.121 68.868 0.235 0.000 1.043 103 T HN 0.407 nan 8.240 nan 0.000 0.461 104 P HA 0.388 nan 4.420 nan 0.000 0.275 104 P C 0.146 177.168 177.300 -0.463 0.000 1.227 104 P CA -0.552 61.956 63.100 -0.986 0.000 0.781 104 P CB 1.418 32.455 31.700 -1.104 0.000 0.906 105 I N 0.995 121.302 120.570 -0.439 0.000 2.947 105 I HA 0.157 4.328 4.170 0.000 0.000 0.263 105 I C 1.072 177.053 176.117 -0.227 0.000 1.130 105 I CA 0.634 61.797 61.300 -0.228 0.000 1.448 105 I CB 0.215 38.133 38.000 -0.137 0.000 1.222 105 I HN 0.434 nan 8.210 nan 0.000 0.453 106 N N 0.928 119.459 118.700 -0.281 0.000 2.452 106 N HA 0.315 5.055 4.740 0.000 0.000 0.277 106 N C -1.739 173.637 175.510 -0.223 0.000 1.078 106 N CA -0.329 52.599 53.050 -0.204 0.000 0.947 106 N CB 2.079 40.495 38.487 -0.118 0.000 1.655 106 N HN -0.031 nan 8.380 nan 0.000 0.490 107 L N 2.782 123.898 121.223 -0.178 0.000 2.324 107 L HA 0.546 4.886 4.340 0.000 0.000 0.274 107 L C 0.996 177.835 176.870 -0.052 0.000 1.012 107 L CA -0.680 54.091 54.840 -0.114 0.000 0.859 107 L CB 1.446 43.434 42.059 -0.118 0.000 1.224 107 L HN 0.522 nan 8.230 nan 0.000 0.429 108 G N 1.449 110.236 108.800 -0.023 0.000 2.552 108 G HA2 0.454 4.414 3.960 0.000 0.000 0.318 108 G HA3 0.454 4.414 3.960 0.000 0.000 0.318 108 G C 0.510 175.416 174.900 0.009 0.000 1.240 108 G CA -0.504 44.590 45.100 -0.010 0.000 1.002 108 G HN 0.569 nan 8.290 nan 0.000 0.493 109 R N -0.441 120.064 120.500 0.008 0.000 2.115 109 R HA 0.040 4.380 4.340 0.000 0.000 0.230 109 R C 1.648 177.962 176.300 0.022 0.000 1.111 109 R CA 1.348 57.457 56.100 0.015 0.000 0.976 109 R CB 0.092 30.398 30.300 0.010 0.000 0.870 109 R HN 0.413 nan 8.270 nan 0.000 0.445 110 N N -1.068 117.645 118.700 0.021 0.000 2.332 110 N HA 0.140 4.880 4.740 0.000 0.000 0.190 110 N C -0.362 175.168 175.510 0.033 0.000 1.117 110 N CA 0.370 53.434 53.050 0.025 0.000 0.883 110 N CB 1.350 39.848 38.487 0.018 0.000 1.089 110 N HN -0.004 nan 8.380 nan 0.000 0.480 111 I N 1.264 121.853 120.570 0.032 0.000 2.686 111 I HA 0.330 4.500 4.170 0.000 0.000 0.295 111 I C -0.499 175.648 176.117 0.049 0.000 1.114 111 I CA -0.404 60.921 61.300 0.043 0.000 1.038 111 I CB 2.282 40.299 38.000 0.029 0.000 1.238 111 I HN -0.182 nan 8.210 nan 0.000 0.420 112 Q N 3.424 123.278 119.800 0.091 0.000 2.365 112 Q HA 0.732 5.072 4.340 0.000 0.000 0.269 112 Q C -1.349 174.720 176.000 0.115 0.000 1.061 112 Q CA -0.827 55.038 55.803 0.104 0.000 0.816 112 Q CB 3.582 32.490 28.738 0.284 0.000 1.325 112 Q HN 0.385 nan 8.270 nan 0.000 0.446 113 V N 1.694 121.590 119.914 -0.030 0.000 2.483 113 V HA 0.471 4.592 4.120 0.000 0.000 0.297 113 V C -1.320 174.692 176.094 -0.138 0.000 1.027 113 V CA -0.774 61.528 62.300 0.004 0.000 0.855 113 V CB 0.920 32.724 31.823 -0.032 0.000 0.995 113 V HN 0.678 nan 8.190 nan 0.000 0.424 114 W N 2.204 123.520 121.300 0.027 0.000 2.761 114 W HA 0.646 5.306 4.660 0.000 0.000 0.340 114 W C -0.021 176.520 176.519 0.037 0.000 1.072 114 W CA -0.481 56.887 57.345 0.038 0.000 1.215 114 W CB 1.613 31.103 29.460 0.051 0.000 1.420 114 W HN 0.482 nan 8.180 nan 0.000 0.519 115 Q N 2.525 122.493 119.800 0.279 0.000 2.293 115 Q HA 0.642 4.982 4.340 0.000 0.000 0.261 115 Q C -1.445 174.690 176.000 0.226 0.000 0.960 115 Q CA -0.581 55.333 55.803 0.184 0.000 0.882 115 Q CB 1.043 29.845 28.738 0.107 0.000 1.275 115 Q HN 0.529 nan 8.270 nan 0.000 0.445 116 I N 3.681 124.347 120.570 0.160 0.000 2.468 116 I HA 0.290 4.460 4.170 0.000 0.000 0.285 116 I C -1.258 174.915 176.117 0.094 0.000 1.039 116 I CA -0.495 60.888 61.300 0.138 0.000 1.074 116 I CB 1.943 40.012 38.000 0.115 0.000 1.228 116 I HN 0.488 nan 8.210 nan 0.000 0.436 117 D N 6.964 127.414 120.400 0.084 0.000 2.278 117 D HA 0.582 5.222 4.640 0.000 0.000 0.245 117 D C -0.339 175.992 176.300 0.051 0.000 1.052 117 D CA -0.094 53.940 54.000 0.057 0.000 0.834 117 D CB 2.191 43.015 40.800 0.039 0.000 1.194 117 D HN 0.265 nan 8.370 nan 0.000 0.481 118 I N 2.208 122.807 120.570 0.049 0.000 2.378 118 I HA 0.408 4.578 4.170 0.000 0.000 0.291 118 I C 0.426 176.564 176.117 0.034 0.000 0.992 118 I CA -0.673 60.654 61.300 0.045 0.000 1.154 118 I CB 1.365 39.400 38.000 0.058 0.000 1.315 118 I HN -0.016 nan 8.210 nan 0.000 0.448 119 R N 2.822 123.336 120.500 0.023 0.000 2.854 119 R HA 0.578 4.918 4.340 0.000 0.000 0.271 119 R C -0.141 176.168 176.300 0.015 0.000 0.996 119 R CA -0.752 55.357 56.100 0.015 0.000 0.961 119 R CB 2.339 32.639 30.300 -0.000 0.000 1.182 119 R HN 0.711 nan 8.270 nan 0.000 0.479 120 T N -2.574 111.988 114.554 0.013 0.000 2.810 120 T HA 0.057 4.407 4.350 0.000 0.000 0.277 120 T C 1.164 175.869 174.700 0.008 0.000 0.973 120 T CA -0.635 61.472 62.100 0.013 0.000 0.949 120 T CB 0.812 69.688 68.868 0.014 0.000 1.075 120 T HN 0.760 nan 8.240 nan 0.000 0.537 121 E N -0.071 120.134 120.200 0.009 0.000 2.338 121 E HA -0.120 4.230 4.350 0.000 0.000 0.197 121 E C 1.091 177.693 176.600 0.004 0.000 1.007 121 E CA 0.719 57.123 56.400 0.007 0.000 0.849 121 E CB -0.111 29.594 29.700 0.008 0.000 0.774 121 E HN 0.603 nan 8.360 nan 0.000 0.506 122 E N 0.946 121.149 120.200 0.004 0.000 2.465 122 E HA 0.031 4.381 4.350 0.000 0.000 0.191 122 E C -0.116 176.484 176.600 -0.001 0.000 1.053 122 E CA -0.122 56.280 56.400 0.002 0.000 0.869 122 E CB -0.024 29.679 29.700 0.004 0.000 0.977 122 E HN 0.266 nan 8.360 nan 0.000 0.483 123 N N 1.221 119.920 118.700 -0.003 0.000 2.776 123 N HA -0.167 4.573 4.740 0.000 0.000 0.250 123 N C -0.523 174.984 175.510 -0.005 0.000 1.112 123 N CA 0.845 53.890 53.050 -0.008 0.000 0.733 123 N CB -1.163 37.316 38.487 -0.015 0.000 1.097 123 N HN 0.285 nan 8.380 nan 0.000 0.558 124 K N 0.578 120.979 120.400 0.002 0.000 2.156 124 K HA 0.347 4.667 4.320 0.000 0.000 0.271 124 K C 0.205 176.811 176.600 0.010 0.000 0.995 124 K CA -0.820 55.470 56.287 0.005 0.000 0.890 124 K CB 1.379 33.884 32.500 0.008 0.000 1.073 124 K HN -0.030 nan 8.250 nan 0.000 0.454 125 L N 4.205 125.434 121.223 0.011 0.000 2.418 125 L HA 0.011 4.351 4.340 0.000 0.000 0.274 125 L C 0.733 177.620 176.870 0.029 0.000 1.135 125 L CA 0.266 55.117 54.840 0.018 0.000 0.870 125 L CB 0.162 42.230 42.059 0.014 0.000 1.154 125 L HN 0.928 nan 8.230 nan 0.000 0.462 126 C N 1.832 121.156 119.300 0.040 0.000 3.188 126 C HA 0.513 4.973 4.460 0.000 0.000 0.315 126 C C 0.624 175.666 174.990 0.086 0.000 1.285 126 C CA -0.700 58.352 59.018 0.056 0.000 1.729 126 C CB -0.952 26.819 27.740 0.052 0.000 2.257 126 C HN 0.802 nan 8.230 nan 0.000 0.645 127 C N 1.745 121.093 119.300 0.079 0.000 3.006 127 C HA 0.721 5.181 4.460 0.000 0.000 0.359 127 C C -0.928 174.095 174.990 0.056 0.000 1.103 127 C CA -0.087 58.988 59.018 0.094 0.000 1.286 127 C CB 0.919 28.751 27.740 0.153 0.000 1.694 127 C HN 0.855 nan 8.230 nan 0.000 0.511 128 V N 2.981 122.913 119.914 0.030 0.000 2.656 128 V HA 0.959 5.079 4.120 0.000 0.000 0.307 128 V C -0.328 175.775 176.094 0.014 0.000 1.051 128 V CA -0.130 62.185 62.300 0.025 0.000 0.893 128 V CB 1.420 33.252 31.823 0.015 0.000 0.999 128 V HN 1.079 nan 8.190 nan 0.000 0.426 129 S N 3.507 119.228 115.700 0.036 0.000 2.564 129 S HA 0.800 5.270 4.470 0.000 0.000 0.274 129 S C -0.969 173.667 174.600 0.061 0.000 1.124 129 S CA -0.897 57.326 58.200 0.037 0.000 0.869 129 S CB 2.287 65.516 63.200 0.049 0.000 1.105 129 S HN 1.094 nan 8.310 nan 0.000 0.472 130 R N 2.118 122.653 120.500 0.057 0.000 2.575 130 R HA 0.715 5.055 4.340 0.000 0.000 0.293 130 R C -1.992 174.361 176.300 0.089 0.000 0.983 130 R CA -0.720 55.428 56.100 0.080 0.000 0.887 130 R CB 1.470 31.803 30.300 0.055 0.000 1.184 130 R HN 0.585 nan 8.270 nan 0.000 0.445 131 L N 2.541 123.845 121.223 0.136 0.000 2.362 131 L HA 0.570 4.910 4.340 0.000 0.000 0.275 131 L C -1.250 175.717 176.870 0.161 0.000 0.998 131 L CA 0.076 54.995 54.840 0.131 0.000 0.820 131 L CB 2.490 44.626 42.059 0.129 0.000 1.270 131 L HN 0.611 nan 8.230 nan 0.000 0.415 132 T N 6.076 120.698 114.554 0.113 0.000 2.779 132 T HA 0.663 5.013 4.350 0.000 0.000 0.280 132 T C -0.408 174.355 174.700 0.105 0.000 0.987 132 T CA -0.300 61.866 62.100 0.109 0.000 0.966 132 T CB 0.800 69.708 68.868 0.067 0.000 0.933 132 T HN 0.458 nan 8.240 nan 0.000 0.442 133 L N 1.769 123.071 121.223 0.133 0.000 2.341 133 L HA 0.710 5.050 4.340 0.000 0.000 0.267 133 L C 0.261 177.182 176.870 0.085 0.000 1.009 133 L CA -1.000 53.904 54.840 0.107 0.000 0.819 133 L CB 2.113 44.259 42.059 0.144 0.000 1.323 133 L HN 0.527 nan 8.230 nan 0.000 0.425 134 S N 0.830 116.565 115.700 0.060 0.000 2.451 134 S HA 0.595 5.065 4.470 0.000 0.000 0.301 134 S C -0.603 174.025 174.600 0.048 0.000 1.116 134 S CA -0.550 57.679 58.200 0.047 0.000 1.093 134 S CB 1.325 64.544 63.200 0.032 0.000 1.017 134 S HN 0.287 nan 8.310 nan 0.000 0.482 135 V N 6.849 126.792 119.914 0.048 0.000 2.432 135 V HA 0.467 4.587 4.120 0.000 0.000 0.275 135 V C 0.252 176.365 176.094 0.031 0.000 1.043 135 V CA -0.451 61.876 62.300 0.046 0.000 0.925 135 V CB 0.525 32.378 31.823 0.051 0.000 0.985 135 V HN 0.796 nan 8.190 nan 0.000 0.466 136 I N 1.943 122.528 120.570 0.026 0.000 2.689 136 I HA 0.669 4.839 4.170 0.000 0.000 0.299 136 I C -0.580 175.547 176.117 0.016 0.000 1.059 136 I CA -0.876 60.435 61.300 0.018 0.000 1.055 136 I CB 2.443 40.451 38.000 0.013 0.000 1.243 136 I HN 0.354 nan 8.210 nan 0.000 0.425 137 N N 5.382 124.090 118.700 0.014 0.000 2.426 137 N HA 0.338 5.078 4.740 0.000 0.000 0.257 137 N C 0.735 176.250 175.510 0.008 0.000 1.002 137 N CA -0.445 52.613 53.050 0.012 0.000 0.942 137 N CB 2.437 40.931 38.487 0.011 0.000 1.112 137 N HN 0.731 nan 8.380 nan 0.000 0.499 138 L N 1.023 122.250 121.223 0.007 0.000 2.447 138 L HA -0.106 4.234 4.340 0.000 0.000 0.225 138 L C 1.088 177.960 176.870 0.003 0.000 1.148 138 L CA 0.805 55.647 54.840 0.004 0.000 0.808 138 L CB -0.208 41.852 42.059 0.002 0.000 0.928 138 L HN 0.445 nan 8.230 nan 0.000 0.448 139 L N 0.000 121.226 121.223 0.005 0.000 2.949 139 L HA 0.000 4.340 4.340 0.000 0.000 0.249 139 L CA 0.000 54.842 54.840 0.004 0.000 0.813 139 L CB 0.000 42.062 42.059 0.005 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502