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 3bxl_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMTA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.020 176.000 0.033 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 3 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 4 L N 1.398 122.647 121.223 0.043 0.000 2.264 4 L HA 0.701 5.028 4.340 -0.022 0.000 0.289 4 L C -0.449 176.440 176.870 0.033 0.000 1.044 4 L CA 0.267 55.144 54.840 0.061 0.000 0.807 4 L CB 1.539 43.660 42.059 0.103 0.000 1.192 4 L HN 0.511 nan 8.230 nan 0.000 0.425 5 T N 1.905 116.462 114.554 0.005 0.000 2.881 5 T HA 0.167 4.504 4.350 -0.022 0.000 0.278 5 T C 0.875 175.566 174.700 -0.015 0.000 0.982 5 T CA -0.016 62.078 62.100 -0.010 0.000 0.989 5 T CB 1.144 69.998 68.868 -0.024 0.000 1.058 5 T HN 0.893 nan 8.240 nan 0.000 0.529 6 E N 0.269 120.464 120.200 -0.010 0.000 2.274 6 E HA -0.092 4.245 4.350 -0.022 0.000 0.194 6 E C 1.540 178.126 176.600 -0.023 0.000 0.996 6 E CA 0.885 57.283 56.400 -0.002 0.000 0.840 6 E CB 0.132 29.833 29.700 0.002 0.000 0.772 6 E HN 0.592 nan 8.360 nan 0.000 0.491 7 E N 0.362 120.533 120.200 -0.048 0.000 2.122 7 E HA -0.094 4.243 4.350 -0.022 0.000 0.190 7 E C 1.791 178.308 176.600 -0.139 0.000 0.977 7 E CA 0.876 57.234 56.400 -0.070 0.000 0.820 7 E CB 0.092 29.756 29.700 -0.060 0.000 0.770 7 E HN 0.253 nan 8.360 nan 0.000 0.462 8 Q N -0.210 119.469 119.800 -0.202 0.000 2.124 8 Q HA -0.123 4.203 4.340 -0.022 0.000 0.202 8 Q C 2.123 177.837 176.000 -0.476 0.000 0.977 8 Q CA 1.537 57.057 55.803 -0.470 0.000 0.850 8 Q CB -0.121 28.364 28.738 -0.421 0.000 0.901 8 Q HN 0.350 nan 8.270 nan 0.000 0.429 9 I N 0.217 120.725 120.570 -0.103 0.000 2.179 9 I HA -0.305 3.852 4.170 -0.022 0.000 0.242 9 I C 2.349 178.557 176.117 0.152 0.000 1.088 9 I CA 1.092 62.477 61.300 0.143 0.000 1.357 9 I CB -0.371 37.722 38.000 0.155 0.000 1.051 9 I HN 0.182 nan 8.210 nan 0.000 0.409 10 A N 0.903 123.736 122.820 0.022 0.000 1.902 10 A HA -0.254 4.052 4.320 -0.022 0.000 0.217 10 A C 2.291 179.881 177.584 0.009 0.000 1.181 10 A CA 1.980 54.016 52.037 -0.003 0.000 0.623 10 A CB -0.732 18.253 19.000 -0.025 0.000 0.818 10 A HN 0.643 nan 8.150 nan 0.000 0.443 11 E N -1.035 119.143 120.200 -0.036 0.000 2.107 11 E HA -0.142 4.195 4.350 -0.022 0.000 0.191 11 E C 1.801 178.524 176.600 0.205 0.000 0.982 11 E CA 0.903 57.306 56.400 0.005 0.000 0.809 11 E CB -0.558 29.088 29.700 -0.090 0.000 0.756 11 E HN 0.664 nan 8.360 nan 0.000 0.459 12 F N 1.321 121.427 119.950 0.260 0.000 2.216 12 F HA -0.099 4.417 4.527 -0.017 0.000 0.300 12 F C 2.501 178.589 175.800 0.481 0.000 1.085 12 F CA 0.760 59.032 58.000 0.453 0.000 1.326 12 F CB -0.004 39.291 39.000 0.492 0.000 1.027 12 F HN 0.069 nan 8.300 nan 0.000 0.497 13 K N 1.248 121.879 120.400 0.386 0.000 2.097 13 K HA -0.155 4.152 4.320 -0.022 0.000 0.205 13 K C 1.534 178.120 176.600 -0.023 0.000 1.050 13 K CA 1.504 57.668 56.287 -0.206 0.000 0.938 13 K CB -0.329 31.809 32.500 -0.602 0.000 0.718 13 K HN 0.207 nan 8.250 nan 0.000 0.442 14 E N -0.172 120.063 120.200 0.059 0.000 2.051 14 E HA -0.157 4.179 4.350 -0.022 0.000 0.192 14 E C 1.952 178.624 176.600 0.121 0.000 0.991 14 E CA 1.299 57.739 56.400 0.066 0.000 0.799 14 E CB -0.246 29.490 29.700 0.060 0.000 0.748 14 E HN 0.443 nan 8.360 nan 0.000 0.449 15 A N 0.966 123.927 122.820 0.234 0.000 1.883 15 A HA -0.222 4.085 4.320 -0.022 0.000 0.217 15 A C 2.038 179.779 177.584 0.262 0.000 1.186 15 A CA 1.405 53.642 52.037 0.333 0.000 0.624 15 A CB -0.898 18.448 19.000 0.578 0.000 0.822 15 A HN 0.389 nan 8.150 nan 0.000 0.444 16 F N 1.373 121.159 119.950 -0.273 0.000 2.091 16 F HA -0.204 4.310 4.527 -0.022 0.000 0.299 16 F C 2.441 178.152 175.800 -0.149 0.000 1.103 16 F CA 2.097 59.690 58.000 -0.678 0.000 1.228 16 F CB -0.325 38.234 39.000 -0.736 0.000 0.984 16 F HN 0.185 nan 8.300 nan 0.000 0.477 17 S N 0.591 116.277 115.700 -0.024 0.000 2.447 17 S HA -0.066 4.390 4.470 -0.022 0.000 0.233 17 S C 1.979 176.518 174.600 -0.102 0.000 1.006 17 S CA 1.009 59.166 58.200 -0.072 0.000 0.957 17 S CB -0.384 62.825 63.200 0.015 0.000 0.773 17 S HN 0.383 nan 8.310 nan 0.000 0.507 18 L N -0.473 120.715 121.223 -0.059 0.000 2.217 18 L HA 0.010 4.337 4.340 -0.022 0.000 0.211 18 L C 1.783 178.539 176.870 -0.189 0.000 1.107 18 L CA 0.919 55.695 54.840 -0.106 0.000 0.783 18 L CB -0.369 41.631 42.059 -0.100 0.000 0.919 18 L HN 0.280 nan 8.230 nan 0.000 0.442 19 F N -0.027 119.800 119.950 -0.206 0.000 2.118 19 F HA -0.133 4.386 4.527 -0.013 0.000 0.293 19 F C 1.453 177.085 175.800 -0.280 0.000 1.102 19 F CA 0.717 58.590 58.000 -0.211 0.000 1.247 19 F CB -0.248 38.620 39.000 -0.220 0.000 1.017 19 F HN -0.013 nan 8.300 nan 0.000 0.475 20 D N 0.810 121.048 120.400 -0.271 0.000 2.600 20 D HA 0.013 4.639 4.640 -0.022 0.000 0.226 20 D C 0.976 177.191 176.300 -0.141 0.000 1.119 20 D CA 0.324 54.147 54.000 -0.295 0.000 1.051 20 D CB -0.117 40.345 40.800 -0.564 0.000 1.106 20 D HN 0.155 nan 8.370 nan 0.000 0.491 21 K N 0.690 121.037 120.400 -0.088 0.000 2.228 21 K HA -0.079 4.228 4.320 -0.022 0.000 0.202 21 K C 1.129 177.704 176.600 -0.042 0.000 1.051 21 K CA 0.963 57.212 56.287 -0.065 0.000 0.960 21 K CB 0.282 32.746 32.500 -0.061 0.000 0.743 21 K HN 0.381 nan 8.250 nan 0.000 0.458 22 D N -0.440 119.941 120.400 -0.032 0.000 2.355 22 D HA -0.018 4.609 4.640 -0.022 0.000 0.218 22 D C 0.999 177.294 176.300 -0.008 0.000 1.004 22 D CA 0.695 54.685 54.000 -0.016 0.000 0.880 22 D CB -0.062 40.733 40.800 -0.008 0.000 0.911 22 D HN 0.178 nan 8.370 nan 0.000 0.528 23 G N 1.912 110.705 108.800 -0.012 0.000 2.198 23 G HA2 -0.320 3.627 3.960 -0.022 0.000 0.260 23 G HA3 -0.320 3.627 3.960 -0.022 0.000 0.260 23 G C 0.540 175.463 174.900 0.038 0.000 1.025 23 G CA 0.618 45.725 45.100 0.011 0.000 0.769 23 G HN 0.581 nan 8.290 nan 0.000 0.507 24 D N -0.540 119.885 120.400 0.042 0.000 2.340 24 D HA 0.321 4.948 4.640 -0.022 0.000 0.220 24 D C 1.802 178.160 176.300 0.097 0.000 1.039 24 D CA 0.672 54.705 54.000 0.056 0.000 0.866 24 D CB -0.547 40.277 40.800 0.041 0.000 0.913 24 D HN 1.545 nan 8.370 nan 0.000 0.523 25 G N 0.072 108.969 108.800 0.162 0.000 2.175 25 G HA2 -0.223 3.724 3.960 -0.022 0.000 0.244 25 G HA3 -0.223 3.724 3.960 -0.022 0.000 0.244 25 G C 0.349 175.481 174.900 0.387 0.000 0.982 25 G CA 0.501 45.767 45.100 0.277 0.000 0.641 25 G HN 0.870 nan 8.290 nan 0.000 0.527 26 T N -1.084 113.621 114.554 0.251 0.000 2.886 26 T HA 0.723 5.060 4.350 -0.022 0.000 0.292 26 T C -0.199 174.558 174.700 0.094 0.000 1.012 26 T CA -0.832 61.402 62.100 0.224 0.000 0.982 26 T CB 2.293 71.242 68.868 0.135 0.000 1.018 26 T HN 0.552 nan 8.240 nan 0.000 0.451 27 I N 3.913 124.527 120.570 0.073 0.000 2.352 27 I HA 0.334 4.491 4.170 -0.022 0.000 0.290 27 I C 1.267 177.408 176.117 0.040 0.000 1.036 27 I CA -0.551 60.745 61.300 -0.007 0.000 1.336 27 I CB 1.197 39.168 38.000 -0.047 0.000 1.407 27 I HN 0.889 nan 8.210 nan 0.000 0.497 28 T N 0.105 114.679 114.554 0.033 0.000 2.881 28 T HA 0.186 4.523 4.350 -0.022 0.000 0.278 28 T C 1.417 176.142 174.700 0.042 0.000 0.982 28 T CA -0.133 61.989 62.100 0.036 0.000 0.989 28 T CB 1.398 70.283 68.868 0.028 0.000 1.058 28 T HN 0.738 nan 8.240 nan 0.000 0.529 29 T N -1.194 113.381 114.554 0.036 0.000 2.759 29 T HA -0.178 4.159 4.350 -0.022 0.000 0.269 29 T C 1.760 176.483 174.700 0.038 0.000 1.042 29 T CA 1.335 63.458 62.100 0.038 0.000 1.140 29 T CB -0.493 68.392 68.868 0.028 0.000 0.864 29 T HN 0.696 nan 8.240 nan 0.000 0.455 30 K N 1.092 121.510 120.400 0.029 0.000 2.026 30 K HA -0.143 4.164 4.320 -0.022 0.000 0.208 30 K C 2.480 179.095 176.600 0.025 0.000 1.048 30 K CA 1.721 58.021 56.287 0.022 0.000 0.929 30 K CB -0.131 32.378 32.500 0.015 0.000 0.713 30 K HN 0.549 nan 8.250 nan 0.000 0.439 31 E N 0.726 120.945 120.200 0.031 0.000 2.106 31 E HA -0.169 4.168 4.350 -0.022 0.000 0.192 31 E C 2.061 178.709 176.600 0.080 0.000 0.984 31 E CA 0.721 57.143 56.400 0.036 0.000 0.806 31 E CB -0.036 29.680 29.700 0.027 0.000 0.750 31 E HN 0.284 nan 8.360 nan 0.000 0.458 32 L N 0.629 121.922 121.223 0.116 0.000 2.046 32 L HA -0.140 4.186 4.340 -0.022 0.000 0.208 32 L C 2.335 179.269 176.870 0.107 0.000 1.077 32 L CA 1.588 56.532 54.840 0.173 0.000 0.747 32 L CB -0.676 41.465 42.059 0.136 0.000 0.896 32 L HN 0.237 nan 8.230 nan 0.000 0.432 33 G N -1.102 107.734 108.800 0.061 0.000 2.446 33 G HA2 -0.295 3.651 3.960 -0.022 0.000 0.217 33 G HA3 -0.295 3.651 3.960 -0.022 0.000 0.217 33 G C 1.434 176.343 174.900 0.015 0.000 1.168 33 G CA 1.260 46.381 45.100 0.034 0.000 0.771 33 G HN 0.348 nan 8.290 nan 0.000 0.551 34 T N 0.896 115.452 114.554 0.003 0.000 2.665 34 T HA -0.167 4.169 4.350 -0.022 0.000 0.268 34 T C 2.540 177.211 174.700 -0.048 0.000 1.035 34 T CA 1.533 63.618 62.100 -0.024 0.000 1.151 34 T CB -0.376 68.472 68.868 -0.032 0.000 0.862 34 T HN 0.079 nan 8.240 nan 0.000 0.438 35 V N 1.580 121.461 119.914 -0.055 0.000 2.295 35 V HA -0.164 3.943 4.120 -0.022 0.000 0.246 35 V C 2.610 178.669 176.094 -0.058 0.000 1.049 35 V CA 1.393 63.623 62.300 -0.116 0.000 1.024 35 V CB -0.580 31.106 31.823 -0.228 0.000 0.648 35 V HN 0.429 nan 8.190 nan 0.000 0.447 36 M N -0.376 119.227 119.600 0.005 0.000 2.159 36 M HA -0.131 4.336 4.480 -0.022 0.000 0.263 36 M C 2.295 178.589 176.300 -0.011 0.000 1.063 36 M CA 1.662 56.971 55.300 0.016 0.000 1.110 36 M CB -1.240 31.386 32.600 0.043 0.000 1.374 36 M HN 0.312 nan 8.290 nan 0.000 0.411 37 R N 0.083 120.573 120.500 -0.018 0.000 2.092 37 R HA -0.069 4.258 4.340 -0.022 0.000 0.231 37 R C 2.355 178.628 176.300 -0.044 0.000 1.119 37 R CA 1.716 57.802 56.100 -0.024 0.000 0.970 37 R CB -0.449 29.839 30.300 -0.020 0.000 0.864 37 R HN 0.503 nan 8.270 nan 0.000 0.440 38 S N 0.616 116.277 115.700 -0.066 0.000 2.474 38 S HA -0.027 4.430 4.470 -0.022 0.000 0.235 38 S C 1.639 176.171 174.600 -0.114 0.000 0.997 38 S CA 0.741 58.883 58.200 -0.096 0.000 0.949 38 S CB -0.111 63.021 63.200 -0.113 0.000 0.766 38 S HN 0.239 nan 8.310 nan 0.000 0.517 39 L N 0.936 122.104 121.223 -0.091 0.000 2.653 39 L HA 0.398 4.725 4.340 -0.022 0.000 0.231 39 L C 1.629 178.457 176.870 -0.069 0.000 1.153 39 L CA 0.236 55.014 54.840 -0.103 0.000 0.933 39 L CB -0.294 41.717 42.059 -0.081 0.000 1.175 39 L HN 0.551 nan 8.230 nan 0.000 0.473 40 G N -0.205 108.569 108.800 -0.043 0.000 2.141 40 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.242 40 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.242 40 G C 0.110 175.004 174.900 -0.010 0.000 0.982 40 G CA -0.097 44.994 45.100 -0.015 0.000 0.662 40 G HN 0.439 nan 8.290 nan 0.000 0.527 41 Q N -0.656 119.138 119.800 -0.010 0.000 2.252 41 Q HA 0.630 4.957 4.340 -0.022 0.000 0.256 41 Q C 0.076 176.077 176.000 0.002 0.000 1.020 41 Q CA -0.805 54.998 55.803 0.001 0.000 0.913 41 Q CB 1.274 30.017 28.738 0.009 0.000 1.286 41 Q HN 0.213 nan 8.270 nan 0.000 0.480 42 N N 1.244 119.948 118.700 0.006 0.000 2.711 42 N HA 0.220 4.946 4.740 -0.022 0.000 0.263 42 N C -2.572 172.944 175.510 0.010 0.000 1.667 42 N CA -1.041 52.013 53.050 0.006 0.000 0.785 42 N CB 0.883 39.372 38.487 0.003 0.000 1.231 42 N HN 0.396 nan 8.380 nan 0.000 0.503 43 P HA 0.081 nan 4.420 nan 0.000 0.271 43 P C 0.373 177.682 177.300 0.015 0.000 1.216 43 P CA 0.072 63.183 63.100 0.018 0.000 0.776 43 P CB 0.953 32.668 31.700 0.025 0.000 0.881 44 T N -1.311 113.251 114.554 0.013 0.000 2.788 44 T HA 0.057 4.393 4.350 -0.022 0.000 0.287 44 T C 1.262 175.970 174.700 0.014 0.000 1.007 44 T CA -0.204 61.903 62.100 0.012 0.000 1.005 44 T CB 0.879 69.752 68.868 0.010 0.000 1.012 44 T HN 0.369 nan 8.240 nan 0.000 0.530 45 E N 0.909 121.116 120.200 0.012 0.000 2.085 45 E HA -0.091 4.246 4.350 -0.022 0.000 0.194 45 E C 2.264 178.872 176.600 0.013 0.000 0.994 45 E CA 1.915 58.322 56.400 0.013 0.000 0.801 45 E CB -0.999 28.707 29.700 0.011 0.000 0.743 45 E HN 0.794 nan 8.360 nan 0.000 0.453 46 A N 0.674 123.501 122.820 0.011 0.000 1.877 46 A HA -0.229 4.077 4.320 -0.022 0.000 0.216 46 A C 2.080 179.671 177.584 0.012 0.000 1.186 46 A CA 1.840 53.883 52.037 0.010 0.000 0.620 46 A CB -0.660 18.345 19.000 0.008 0.000 0.822 46 A HN 0.387 nan 8.150 nan 0.000 0.443 47 E N -0.234 119.974 120.200 0.013 0.000 2.110 47 E HA -0.143 4.193 4.350 -0.022 0.000 0.193 47 E C 1.947 178.559 176.600 0.020 0.000 0.988 47 E CA 1.088 57.498 56.400 0.015 0.000 0.804 47 E CB -0.292 29.418 29.700 0.016 0.000 0.745 47 E HN 0.619 nan 8.360 nan 0.000 0.458 48 L N 0.747 121.983 121.223 0.022 0.000 2.056 48 L HA -0.226 4.100 4.340 -0.022 0.000 0.207 48 L C 2.535 179.419 176.870 0.024 0.000 1.078 48 L CA 1.279 56.136 54.840 0.028 0.000 0.749 48 L CB -0.258 41.819 42.059 0.030 0.000 0.901 48 L HN 0.135 nan 8.230 nan 0.000 0.433 49 Q N -0.418 119.394 119.800 0.019 0.000 2.119 49 Q HA -0.197 4.130 4.340 -0.022 0.000 0.201 49 Q C 1.671 177.677 176.000 0.012 0.000 0.972 49 Q CA 1.373 57.185 55.803 0.015 0.000 0.847 49 Q CB -0.006 28.740 28.738 0.013 0.000 0.903 49 Q HN 0.475 nan 8.270 nan 0.000 0.433 50 D N 0.068 120.475 120.400 0.011 0.000 2.183 50 D HA -0.082 4.545 4.640 -0.022 0.000 0.203 50 D C 1.764 178.067 176.300 0.005 0.000 0.969 50 D CA 0.938 54.942 54.000 0.007 0.000 0.842 50 D CB -0.008 40.796 40.800 0.007 0.000 0.957 50 D HN 0.283 nan 8.370 nan 0.000 0.484 51 M N 0.189 119.795 119.600 0.010 0.000 2.086 51 M HA -0.120 4.347 4.480 -0.022 0.000 0.261 51 M C 2.072 178.371 176.300 -0.002 0.000 1.067 51 M CA 0.914 56.219 55.300 0.008 0.000 1.116 51 M CB -0.025 32.589 32.600 0.023 0.000 1.348 51 M HN -0.018 nan 8.290 nan 0.000 0.407 52 I N 0.821 121.395 120.570 0.006 0.000 2.151 52 I HA -0.324 3.832 4.170 -0.022 0.000 0.243 52 I C 1.881 177.996 176.117 -0.003 0.000 1.080 52 I CA 1.603 62.906 61.300 0.005 0.000 1.339 52 I CB -1.740 36.270 38.000 0.017 0.000 1.039 52 I HN 0.355 nan 8.210 nan 0.000 0.409 53 N N 1.186 119.884 118.700 -0.003 0.000 2.184 53 N HA -0.226 4.501 4.740 -0.022 0.000 0.190 53 N C 1.681 177.180 175.510 -0.018 0.000 1.011 53 N CA 1.269 54.315 53.050 -0.007 0.000 0.867 53 N CB -0.301 38.182 38.487 -0.005 0.000 0.993 53 N HN 0.531 nan 8.380 nan 0.000 0.433 54 E N -0.500 119.686 120.200 -0.024 0.000 2.150 54 E HA -0.059 4.278 4.350 -0.022 0.000 0.193 54 E C 1.358 177.924 176.600 -0.057 0.000 0.985 54 E CA 0.909 57.285 56.400 -0.039 0.000 0.814 54 E CB 0.287 29.961 29.700 -0.042 0.000 0.752 54 E HN 0.204 nan 8.360 nan 0.000 0.466 55 V N 0.280 120.160 119.914 -0.056 0.000 3.307 55 V HA -0.019 4.087 4.120 -0.022 0.000 0.244 55 V C 0.557 176.628 176.094 -0.038 0.000 1.196 55 V CA 0.078 62.335 62.300 -0.072 0.000 1.132 55 V CB 0.237 32.004 31.823 -0.094 0.000 0.875 55 V HN 0.084 nan 8.190 nan 0.000 0.468 56 D N 1.688 122.079 120.400 -0.016 0.000 2.367 56 D HA 0.267 4.894 4.640 -0.022 0.000 0.255 56 D C 1.131 177.425 176.300 -0.010 0.000 1.300 56 D CA 0.659 54.659 54.000 -0.000 0.000 0.959 56 D CB 1.275 42.081 40.800 0.010 0.000 1.064 56 D HN 0.257 nan 8.370 nan 0.000 0.509 57 A N 3.811 126.621 122.820 -0.016 0.000 2.016 57 A HA -0.109 4.197 4.320 -0.022 0.000 0.217 57 A C 1.482 179.059 177.584 -0.012 0.000 1.162 57 A CA 1.059 53.084 52.037 -0.021 0.000 0.662 57 A CB -0.012 18.969 19.000 -0.031 0.000 0.812 57 A HN 0.595 nan 8.150 nan 0.000 0.450 58 D N -2.350 118.047 120.400 -0.005 0.000 2.369 58 D HA 0.281 4.907 4.640 -0.022 0.000 0.211 58 D C 1.069 177.370 176.300 0.002 0.000 1.077 58 D CA 0.591 54.590 54.000 -0.002 0.000 0.842 58 D CB -0.622 40.178 40.800 0.001 0.000 0.947 58 D HN 0.643 nan 8.370 nan 0.000 0.509 59 G N 1.965 110.767 108.800 0.003 0.000 2.198 59 G HA2 -0.366 3.580 3.960 -0.022 0.000 0.260 59 G HA3 -0.366 3.580 3.960 -0.022 0.000 0.260 59 G C 0.702 175.607 174.900 0.009 0.000 1.025 59 G CA 0.502 45.605 45.100 0.005 0.000 0.769 59 G HN 0.564 nan 8.290 nan 0.000 0.507 60 N N -0.040 118.668 118.700 0.014 0.000 2.336 60 N HA 0.353 5.080 4.740 -0.022 0.000 0.189 60 N C 1.692 177.215 175.510 0.021 0.000 1.113 60 N CA 0.922 53.982 53.050 0.017 0.000 0.858 60 N CB -0.099 38.400 38.487 0.020 0.000 0.970 60 N HN 1.612 nan 8.380 nan 0.000 0.471 61 G N -0.815 107.998 108.800 0.021 0.000 2.175 61 G HA2 -0.251 3.695 3.960 -0.022 0.000 0.244 61 G HA3 -0.251 3.695 3.960 -0.022 0.000 0.244 61 G C 0.086 175.005 174.900 0.031 0.000 0.982 61 G CA 0.583 45.697 45.100 0.023 0.000 0.641 61 G HN 0.891 nan 8.290 nan 0.000 0.527 62 T N -1.727 112.851 114.554 0.040 0.000 2.887 62 T HA 0.773 5.109 4.350 -0.022 0.000 0.292 62 T C -0.451 174.293 174.700 0.073 0.000 1.087 62 T CA -0.878 61.255 62.100 0.056 0.000 1.009 62 T CB 2.561 71.468 68.868 0.065 0.000 1.203 62 T HN 0.582 nan 8.240 nan 0.000 0.518 63 I N 2.570 123.206 120.570 0.109 0.000 2.355 63 I HA 0.367 4.524 4.170 -0.022 0.000 0.288 63 I C -0.471 175.818 176.117 0.285 0.000 0.999 63 I CA -0.787 60.610 61.300 0.162 0.000 1.163 63 I CB 1.405 39.509 38.000 0.174 0.000 1.316 63 I HN 0.813 nan 8.210 nan 0.000 0.454 64 D N 4.643 125.173 120.400 0.216 0.000 2.432 64 D HA 0.104 4.731 4.640 -0.022 0.000 0.258 64 D C 0.824 177.149 176.300 0.041 0.000 1.146 64 D CA -0.529 53.596 54.000 0.207 0.000 1.015 64 D CB 0.769 41.625 40.800 0.093 0.000 1.107 64 D HN 0.451 nan 8.370 nan 0.000 0.529 65 F N 0.330 119.938 119.950 -0.570 0.000 2.102 65 F HA 0.010 4.532 4.527 -0.008 0.000 0.298 65 F C -0.976 174.662 175.800 -0.271 0.000 1.105 65 F CA 0.930 58.389 58.000 -0.901 0.000 1.239 65 F CB -0.904 37.402 39.000 -1.157 0.000 0.991 65 F HN 0.259 nan 8.300 nan 0.000 0.474 66 P HA -0.200 nan 4.420 nan 0.000 0.216 66 P C 1.085 178.224 177.300 -0.269 0.000 1.150 66 P CA 2.040 64.937 63.100 -0.338 0.000 0.843 66 P CB -0.084 31.533 31.700 -0.138 0.000 0.787 67 E N -1.648 118.460 120.200 -0.152 0.000 2.047 67 E HA -0.176 4.160 4.350 -0.022 0.000 0.191 67 E C 1.836 178.377 176.600 -0.099 0.000 0.987 67 E CA 0.817 57.163 56.400 -0.091 0.000 0.799 67 E CB -0.657 29.034 29.700 -0.014 0.000 0.752 67 E HN 0.196 nan 8.360 nan 0.000 0.449 68 F N 1.205 121.026 119.950 -0.216 0.000 2.095 68 F HA -0.247 4.265 4.527 -0.025 0.000 0.298 68 F C 2.149 177.741 175.800 -0.348 0.000 1.104 68 F CA 1.063 58.949 58.000 -0.190 0.000 1.232 68 F CB -0.066 38.970 39.000 0.060 0.000 0.987 68 F HN 0.027 nan 8.300 nan 0.000 0.475 69 L N 0.146 121.177 121.223 -0.319 0.000 2.046 69 L HA -0.168 4.158 4.340 -0.022 0.000 0.208 69 L C 2.270 178.963 176.870 -0.296 0.000 1.077 69 L CA 2.405 57.004 54.840 -0.401 0.000 0.747 69 L CB -1.268 40.362 42.059 -0.715 0.000 0.896 69 L HN 0.166 nan 8.230 nan 0.000 0.432 70 T N -0.337 114.063 114.554 -0.257 0.000 2.684 70 T HA -0.303 4.034 4.350 -0.022 0.000 0.267 70 T C 1.829 176.408 174.700 -0.201 0.000 1.036 70 T CA 2.188 64.178 62.100 -0.183 0.000 1.148 70 T CB -0.343 68.440 68.868 -0.142 0.000 0.863 70 T HN 0.462 nan 8.240 nan 0.000 0.436 71 M N 0.433 119.877 119.600 -0.259 0.000 2.067 71 M HA -0.080 4.387 4.480 -0.022 0.000 0.260 71 M C 2.096 178.188 176.300 -0.346 0.000 1.069 71 M CA 1.604 56.734 55.300 -0.283 0.000 1.117 71 M CB -0.235 32.169 32.600 -0.326 0.000 1.334 71 M HN 0.055 nan 8.290 nan 0.000 0.407 72 M N 0.447 119.728 119.600 -0.532 0.000 2.080 72 M HA -0.157 4.310 4.480 -0.022 0.000 0.260 72 M C 2.472 178.517 176.300 -0.425 0.000 1.068 72 M CA 2.093 56.972 55.300 -0.702 0.000 1.109 72 M CB -1.901 29.846 32.600 -1.421 0.000 1.342 72 M HN 0.547 nan 8.290 nan 0.000 0.405 73 A N -0.318 122.346 122.820 -0.260 0.000 1.898 73 A HA -0.183 4.124 4.320 -0.022 0.000 0.216 73 A C 2.360 179.917 177.584 -0.044 0.000 1.181 73 A CA 1.934 53.950 52.037 -0.034 0.000 0.620 73 A CB -0.644 18.364 19.000 0.013 0.000 0.819 73 A HN 0.460 nan 8.150 nan 0.000 0.442 74 R N -0.446 120.000 120.500 -0.089 0.000 2.062 74 R HA -0.105 4.222 4.340 -0.022 0.000 0.231 74 R C 2.038 178.300 176.300 -0.063 0.000 1.136 74 R CA 1.874 57.933 56.100 -0.068 0.000 0.948 74 R CB -0.239 30.013 30.300 -0.081 0.000 0.845 74 R HN 0.324 nan 8.270 nan 0.000 0.430 75 K N 0.392 120.736 120.400 -0.094 0.000 2.147 75 K HA -0.131 4.176 4.320 -0.022 0.000 0.205 75 K C 2.028 178.603 176.600 -0.041 0.000 1.049 75 K CA 1.910 58.152 56.287 -0.074 0.000 0.936 75 K CB -0.104 32.333 32.500 -0.106 0.000 0.722 75 K HN 0.409 nan 8.250 nan 0.000 0.446 76 M N -1.462 118.121 119.600 -0.028 0.000 2.319 76 M HA -0.010 4.457 4.480 -0.022 0.000 0.265 76 M C 1.972 178.283 176.300 0.019 0.000 1.068 76 M CA 1.972 57.284 55.300 0.020 0.000 1.118 76 M CB -0.270 32.384 32.600 0.091 0.000 1.395 76 M HN -0.048 nan 8.290 nan 0.000 0.435 77 K N 0.735 121.140 120.400 0.008 0.000 2.296 77 K HA 0.056 4.363 4.320 -0.022 0.000 0.200 77 K C 0.305 176.904 176.600 -0.002 0.000 1.048 77 K CA 1.298 57.588 56.287 0.005 0.000 0.966 77 K CB -1.056 31.444 32.500 0.001 0.000 0.754 77 K HN 0.513 nan 8.250 nan 0.000 0.466 78 D N -0.636 119.760 120.400 -0.008 0.000 2.378 78 D HA 0.351 4.977 4.640 -0.022 0.000 0.238 78 D C 1.156 177.456 176.300 -0.000 0.000 1.180 78 D CA 1.217 55.212 54.000 -0.007 0.000 0.895 78 D CB 1.339 42.131 40.800 -0.013 0.000 1.192 78 D HN 0.407 nan 8.370 nan 0.000 0.438 79 T N -2.228 112.327 114.554 0.002 0.000 3.043 79 T HA 0.299 4.636 4.350 -0.022 0.000 0.272 79 T C 0.791 175.499 174.700 0.013 0.000 0.990 79 T CA 0.317 62.421 62.100 0.007 0.000 0.897 79 T CB -0.178 68.693 68.868 0.006 0.000 1.111 79 T HN 0.361 nan 8.240 nan 0.000 0.529 80 D N 0.769 121.176 120.400 0.011 0.000 2.643 80 D HA 0.505 5.131 4.640 -0.022 0.000 0.244 80 D C 1.067 177.380 176.300 0.022 0.000 1.257 80 D CA 0.221 54.230 54.000 0.015 0.000 0.831 80 D CB -0.190 40.614 40.800 0.007 0.000 1.043 80 D HN 0.301 nan 8.370 nan 0.000 0.488 81 S N -0.263 115.456 115.700 0.031 0.000 2.572 81 S HA 0.089 4.546 4.470 -0.022 0.000 0.228 81 S C 1.682 176.333 174.600 0.085 0.000 0.963 81 S CA -0.034 58.192 58.200 0.044 0.000 0.939 81 S CB 0.357 63.575 63.200 0.031 0.000 0.804 81 S HN 0.672 nan 8.310 nan 0.000 0.480 82 E N 1.964 122.222 120.200 0.096 0.000 2.097 82 E HA -0.261 4.075 4.350 -0.022 0.000 0.196 82 E C 1.630 178.321 176.600 0.152 0.000 1.000 82 E CA 1.373 57.872 56.400 0.166 0.000 0.804 82 E CB -0.025 29.754 29.700 0.132 0.000 0.740 82 E HN 0.260 nan 8.360 nan 0.000 0.454 83 E N 0.412 120.658 120.200 0.077 0.000 2.106 83 E HA -0.180 4.156 4.350 -0.022 0.000 0.192 83 E C 1.748 178.394 176.600 0.077 0.000 0.984 83 E CA 1.346 57.773 56.400 0.045 0.000 0.806 83 E CB -0.051 29.662 29.700 0.021 0.000 0.750 83 E HN 0.274 nan 8.360 nan 0.000 0.458 84 E N -0.176 120.081 120.200 0.095 0.000 2.107 84 E HA -0.041 4.296 4.350 -0.022 0.000 0.191 84 E C 1.811 178.527 176.600 0.194 0.000 0.982 84 E CA 0.828 57.297 56.400 0.115 0.000 0.809 84 E CB -0.170 29.579 29.700 0.081 0.000 0.756 84 E HN 0.305 nan 8.360 nan 0.000 0.459 85 I N 0.318 121.033 120.570 0.242 0.000 2.361 85 I HA -0.248 3.909 4.170 -0.022 0.000 0.251 85 I C 2.362 178.807 176.117 0.547 0.000 1.133 85 I CA 0.968 62.505 61.300 0.394 0.000 1.413 85 I CB -0.205 37.996 38.000 0.335 0.000 1.073 85 I HN 0.057 nan 8.210 nan 0.000 0.424 86 R N 0.570 121.289 120.500 0.366 0.000 2.096 86 R HA -0.161 4.166 4.340 -0.022 0.000 0.235 86 R C 2.142 178.567 176.300 0.209 0.000 1.127 86 R CA 1.308 57.520 56.100 0.187 0.000 0.968 86 R CB -0.278 29.969 30.300 -0.089 0.000 0.861 86 R HN 0.459 nan 8.270 nan 0.000 0.440 87 E N 0.489 120.799 120.200 0.184 0.000 2.077 87 E HA -0.173 4.163 4.350 -0.022 0.000 0.193 87 E C 2.075 178.806 176.600 0.218 0.000 0.989 87 E CA 1.142 57.639 56.400 0.161 0.000 0.800 87 E CB -0.098 29.676 29.700 0.124 0.000 0.746 87 E HN 0.350 nan 8.360 nan 0.000 0.452 88 A N 0.911 123.926 122.820 0.324 0.000 1.940 88 A HA -0.206 4.101 4.320 -0.022 0.000 0.219 88 A C 1.962 179.795 177.584 0.416 0.000 1.176 88 A CA 1.124 53.438 52.037 0.461 0.000 0.631 88 A CB -0.772 18.599 19.000 0.618 0.000 0.814 88 A HN 0.346 nan 8.150 nan 0.000 0.446 89 F N 0.390 120.342 119.950 0.003 0.000 2.102 89 F HA -0.174 4.339 4.527 -0.023 0.000 0.298 89 F C 2.357 178.044 175.800 -0.190 0.000 1.105 89 F CA 1.960 59.605 58.000 -0.592 0.000 1.239 89 F CB -0.074 38.727 39.000 -0.333 0.000 0.991 89 F HN 0.100 nan 8.300 nan 0.000 0.474 90 R N -0.459 120.080 120.500 0.066 0.000 2.280 90 R HA -0.047 4.279 4.340 -0.022 0.000 0.207 90 R C 1.988 178.262 176.300 -0.043 0.000 1.043 90 R CA 0.772 56.869 56.100 -0.006 0.000 1.006 90 R CB -0.300 30.045 30.300 0.075 0.000 0.885 90 R HN 0.244 nan 8.270 nan 0.000 0.467 91 V N 0.143 120.054 119.914 -0.005 0.000 2.407 91 V HA -0.230 3.877 4.120 -0.022 0.000 0.248 91 V C 1.587 177.563 176.094 -0.196 0.000 1.055 91 V CA 1.775 64.025 62.300 -0.082 0.000 1.049 91 V CB -0.359 31.415 31.823 -0.081 0.000 0.662 91 V HN 0.189 nan 8.190 nan 0.000 0.455 92 F N -0.233 119.590 119.950 -0.212 0.000 2.219 92 F HA 0.077 4.590 4.527 -0.024 0.000 0.294 92 F C 1.461 177.084 175.800 -0.294 0.000 1.086 92 F CA 0.939 58.800 58.000 -0.232 0.000 1.330 92 F CB -0.154 38.661 39.000 -0.309 0.000 1.047 92 F HN 0.097 nan 8.300 nan 0.000 0.495 93 D N 0.921 121.150 120.400 -0.286 0.000 2.600 93 D HA 0.008 4.635 4.640 -0.022 0.000 0.226 93 D C 1.219 177.441 176.300 -0.131 0.000 1.119 93 D CA 0.200 54.027 54.000 -0.289 0.000 1.051 93 D CB -0.001 40.489 40.800 -0.518 0.000 1.106 93 D HN -0.054 nan 8.370 nan 0.000 0.491 94 K N 1.026 121.369 120.400 -0.095 0.000 2.147 94 K HA -0.133 4.173 4.320 -0.022 0.000 0.205 94 K C 1.171 177.736 176.600 -0.059 0.000 1.049 94 K CA 1.054 57.292 56.287 -0.082 0.000 0.936 94 K CB -0.041 32.388 32.500 -0.118 0.000 0.722 94 K HN 0.492 nan 8.250 nan 0.000 0.446 95 D N -0.801 119.573 120.400 -0.044 0.000 2.349 95 D HA 0.010 4.636 4.640 -0.022 0.000 0.215 95 D C 1.078 177.379 176.300 0.003 0.000 1.016 95 D CA 0.814 54.802 54.000 -0.020 0.000 0.870 95 D CB -0.082 40.711 40.800 -0.011 0.000 0.917 95 D HN 0.222 nan 8.370 nan 0.000 0.524 96 G N 1.744 110.546 108.800 0.003 0.000 2.153 96 G HA2 -0.376 3.570 3.960 -0.022 0.000 0.252 96 G HA3 -0.376 3.570 3.960 -0.022 0.000 0.252 96 G C 0.811 175.749 174.900 0.063 0.000 0.994 96 G CA 0.527 45.644 45.100 0.028 0.000 0.698 96 G HN 0.593 nan 8.290 nan 0.000 0.521 97 N N 0.542 119.295 118.700 0.088 0.000 2.461 97 N HA 0.295 5.021 4.740 -0.022 0.000 0.188 97 N C 1.658 177.298 175.510 0.215 0.000 1.134 97 N CA 1.141 54.281 53.050 0.150 0.000 0.878 97 N CB -0.268 38.316 38.487 0.162 0.000 0.972 97 N HN 1.662 nan 8.380 nan 0.000 0.456 98 G N -1.061 107.825 108.800 0.142 0.000 2.175 98 G HA2 -0.231 3.716 3.960 -0.022 0.000 0.244 98 G HA3 -0.231 3.716 3.960 -0.022 0.000 0.244 98 G C -0.692 174.064 174.900 -0.242 0.000 0.982 98 G CA 0.251 45.339 45.100 -0.020 0.000 0.641 98 G HN 0.422 nan 8.290 nan 0.000 0.527 99 Y N -0.585 119.853 120.300 0.230 0.000 2.433 99 Y HA 0.620 5.157 4.550 -0.022 0.000 0.337 99 Y C 0.366 176.280 175.900 0.023 0.000 1.026 99 Y CA -1.192 57.014 58.100 0.178 0.000 1.037 99 Y CB 1.368 39.896 38.460 0.113 0.000 1.245 99 Y HN 0.095 nan 8.280 nan 0.000 0.443 100 I N 3.520 124.150 120.570 0.101 0.000 2.337 100 I HA 0.264 4.421 4.170 -0.022 0.000 0.291 100 I C 0.322 176.489 176.117 0.083 0.000 1.046 100 I CA -0.224 61.071 61.300 -0.010 0.000 1.324 100 I CB 0.753 38.681 38.000 -0.119 0.000 1.409 100 I HN 0.660 nan 8.210 nan 0.000 0.494 101 S N 4.835 120.577 115.700 0.071 0.000 2.669 101 S HA 0.523 4.980 4.470 -0.022 0.000 0.270 101 S C 1.255 175.897 174.600 0.070 0.000 1.225 101 S CA -0.239 58.002 58.200 0.067 0.000 0.991 101 S CB 1.757 64.986 63.200 0.047 0.000 0.987 101 S HN 0.689 nan 8.310 nan 0.000 0.552 102 A N 1.610 124.466 122.820 0.060 0.000 1.892 102 A HA 0.001 4.307 4.320 -0.022 0.000 0.218 102 A C 2.409 180.035 177.584 0.071 0.000 1.188 102 A CA 2.271 54.346 52.037 0.063 0.000 0.631 102 A CB -1.800 17.228 19.000 0.047 0.000 0.822 102 A HN 1.433 nan 8.150 nan 0.000 0.447 103 A N -0.673 122.181 122.820 0.057 0.000 1.933 103 A HA -0.171 4.136 4.320 -0.022 0.000 0.218 103 A C 1.936 179.569 177.584 0.081 0.000 1.175 103 A CA 1.723 53.794 52.037 0.058 0.000 0.628 103 A CB -0.490 18.528 19.000 0.030 0.000 0.814 103 A HN 0.671 nan 8.150 nan 0.000 0.444 104 E N -0.943 119.301 120.200 0.073 0.000 2.107 104 E HA -0.126 4.211 4.350 -0.022 0.000 0.191 104 E C 1.925 178.635 176.600 0.183 0.000 0.982 104 E CA 0.970 57.423 56.400 0.090 0.000 0.809 104 E CB -0.184 29.546 29.700 0.051 0.000 0.756 104 E HN 0.496 nan 8.360 nan 0.000 0.459 105 L N 1.688 123.030 121.223 0.198 0.000 2.017 105 L HA -0.185 4.141 4.340 -0.022 0.000 0.208 105 L C 2.355 179.347 176.870 0.203 0.000 1.073 105 L CA 1.925 56.928 54.840 0.271 0.000 0.745 105 L CB -0.361 41.811 42.059 0.189 0.000 0.894 105 L HN -0.036 nan 8.230 nan 0.000 0.432 106 R N -1.511 119.073 120.500 0.140 0.000 2.096 106 R HA -0.214 4.113 4.340 -0.022 0.000 0.235 106 R C 2.401 178.754 176.300 0.088 0.000 1.127 106 R CA 2.013 58.172 56.100 0.099 0.000 0.968 106 R CB -1.565 28.781 30.300 0.076 0.000 0.861 106 R HN 0.612 nan 8.270 nan 0.000 0.440 107 H N 0.398 119.478 119.070 0.018 0.000 2.290 107 H HA -0.066 4.476 4.556 -0.022 0.000 0.298 107 H C 1.702 177.001 175.328 -0.048 0.000 1.087 107 H CA 2.340 58.378 56.048 -0.016 0.000 1.291 107 H CB 0.224 29.970 29.762 -0.025 0.000 1.369 107 H HN 0.176 nan 8.280 nan 0.000 0.492 108 V N 1.385 121.269 119.914 -0.050 0.000 2.358 108 V HA -0.278 3.829 4.120 -0.022 0.000 0.246 108 V C 2.898 178.908 176.094 -0.141 0.000 1.047 108 V CA 1.558 63.736 62.300 -0.202 0.000 1.035 108 V CB -0.485 31.072 31.823 -0.444 0.000 0.658 108 V HN 0.387 nan 8.190 nan 0.000 0.452 109 M N 0.761 120.349 119.600 -0.020 0.000 2.086 109 M HA -0.144 4.322 4.480 -0.022 0.000 0.261 109 M C 2.534 178.806 176.300 -0.046 0.000 1.067 109 M CA 2.545 57.849 55.300 0.007 0.000 1.116 109 M CB -1.811 30.827 32.600 0.063 0.000 1.348 109 M HN 0.689 nan 8.290 nan 0.000 0.407 110 T N -2.263 112.249 114.554 -0.071 0.000 2.867 110 T HA -0.087 4.250 4.350 -0.022 0.000 0.268 110 T C 1.612 176.234 174.700 -0.129 0.000 1.057 110 T CA 1.516 63.565 62.100 -0.085 0.000 1.136 110 T CB -0.725 68.099 68.868 -0.072 0.000 0.874 110 T HN 0.457 nan 8.240 nan 0.000 0.466 111 N N 0.784 119.361 118.700 -0.204 0.000 2.309 111 N HA 0.089 4.816 4.740 -0.022 0.000 0.182 111 N C 1.557 176.977 175.510 -0.150 0.000 1.018 111 N CA 0.760 53.684 53.050 -0.211 0.000 0.876 111 N CB -0.208 38.096 38.487 -0.305 0.000 0.972 111 N HN 0.388 nan 8.380 nan 0.000 0.434 112 L N -0.613 120.533 121.223 -0.130 0.000 2.492 112 L HA 0.141 4.468 4.340 -0.022 0.000 0.223 112 L C 0.938 177.755 176.870 -0.088 0.000 1.132 112 L CA 0.142 54.915 54.840 -0.111 0.000 0.850 112 L CB 0.292 42.294 42.059 -0.094 0.000 0.966 112 L HN 0.191 nan 8.230 nan 0.000 0.454 113 G N 0.895 109.650 108.800 -0.075 0.000 2.245 113 G HA2 -0.160 3.787 3.960 -0.022 0.000 0.130 113 G HA3 -0.160 3.787 3.960 -0.022 0.000 0.130 113 G C -0.290 174.586 174.900 -0.040 0.000 1.040 113 G CA -0.343 44.723 45.100 -0.058 0.000 0.713 113 G HN 0.244 nan 8.290 nan 0.000 0.488 114 E N 0.669 120.848 120.200 -0.035 0.000 2.409 114 E HA 0.449 4.785 4.350 -0.022 0.000 0.259 114 E C -0.143 176.449 176.600 -0.014 0.000 0.932 114 E CA -0.701 55.689 56.400 -0.017 0.000 0.809 114 E CB 0.547 30.244 29.700 -0.004 0.000 1.341 114 E HN 0.143 nan 8.360 nan 0.000 0.405 115 K N 4.649 125.042 120.400 -0.012 0.000 2.316 115 K HA 0.324 4.630 4.320 -0.022 0.000 0.289 115 K C -0.478 176.124 176.600 0.003 0.000 1.070 115 K CA -0.300 55.983 56.287 -0.006 0.000 0.928 115 K CB 0.496 32.992 32.500 -0.008 0.000 1.039 115 K HN 0.547 nan 8.250 nan 0.000 0.480 116 L N 2.108 123.337 121.223 0.010 0.000 2.334 116 L HA 0.337 4.664 4.340 -0.022 0.000 0.272 116 L C 0.901 177.781 176.870 0.017 0.000 1.020 116 L CA -0.878 53.971 54.840 0.016 0.000 0.812 116 L CB 1.692 43.766 42.059 0.025 0.000 1.264 116 L HN 0.640 nan 8.230 nan 0.000 0.439 117 T N -3.636 110.927 114.554 0.016 0.000 2.828 117 T HA 0.094 4.431 4.350 -0.022 0.000 0.290 117 T C 0.561 175.273 174.700 0.019 0.000 1.019 117 T CA -0.683 61.426 62.100 0.015 0.000 1.031 117 T CB 0.798 69.673 68.868 0.012 0.000 1.001 117 T HN 0.512 nan 8.240 nan 0.000 0.531 118 D N -0.246 120.165 120.400 0.019 0.000 2.263 118 D HA -0.083 4.544 4.640 -0.022 0.000 0.208 118 D C 1.727 178.039 176.300 0.020 0.000 0.971 118 D CA 1.001 55.014 54.000 0.021 0.000 0.867 118 D CB -0.114 40.697 40.800 0.018 0.000 0.929 118 D HN 0.850 nan 8.370 nan 0.000 0.492 119 E N 0.486 120.696 120.200 0.017 0.000 2.112 119 E HA -0.118 4.218 4.350 -0.022 0.000 0.190 119 E C 1.490 178.101 176.600 0.018 0.000 0.979 119 E CA 0.522 56.931 56.400 0.016 0.000 0.814 119 E CB 0.230 29.938 29.700 0.012 0.000 0.762 119 E HN 0.275 nan 8.360 nan 0.000 0.460 120 E N -0.111 120.101 120.200 0.020 0.000 2.107 120 E HA -0.117 4.219 4.350 -0.022 0.000 0.191 120 E C 2.144 178.761 176.600 0.029 0.000 0.982 120 E CA 1.008 57.421 56.400 0.022 0.000 0.809 120 E CB 0.272 29.984 29.700 0.020 0.000 0.756 120 E HN 0.114 nan 8.360 nan 0.000 0.459 121 V N 1.973 121.907 119.914 0.033 0.000 2.343 121 V HA -0.249 3.858 4.120 -0.022 0.000 0.247 121 V C 1.594 177.712 176.094 0.040 0.000 1.051 121 V CA 1.932 64.258 62.300 0.043 0.000 1.036 121 V CB -0.483 31.369 31.823 0.049 0.000 0.654 121 V HN 0.175 nan 8.190 nan 0.000 0.451 122 D N -0.114 120.305 120.400 0.032 0.000 2.149 122 D HA -0.186 4.441 4.640 -0.022 0.000 0.198 122 D C 2.177 178.493 176.300 0.026 0.000 0.990 122 D CA 1.524 55.541 54.000 0.028 0.000 0.839 122 D CB -0.209 40.605 40.800 0.022 0.000 0.948 122 D HN 0.545 nan 8.370 nan 0.000 0.460 123 E N 0.324 120.538 120.200 0.023 0.000 2.077 123 E HA -0.132 4.204 4.350 -0.022 0.000 0.193 123 E C 2.021 178.634 176.600 0.021 0.000 0.989 123 E CA 1.010 57.422 56.400 0.020 0.000 0.800 123 E CB -0.235 29.475 29.700 0.017 0.000 0.746 123 E HN 0.252 nan 8.360 nan 0.000 0.452 124 M N -0.306 119.310 119.600 0.027 0.000 2.099 124 M HA -0.119 4.348 4.480 -0.022 0.000 0.262 124 M C 1.979 178.296 176.300 0.028 0.000 1.067 124 M CA 1.077 56.394 55.300 0.028 0.000 1.124 124 M CB -0.229 32.395 32.600 0.039 0.000 1.353 124 M HN 0.165 nan 8.290 nan 0.000 0.410 125 I N 0.173 120.765 120.570 0.037 0.000 2.163 125 I HA -0.290 3.866 4.170 -0.022 0.000 0.243 125 I C 2.413 178.551 176.117 0.035 0.000 1.085 125 I CA 1.757 63.082 61.300 0.042 0.000 1.347 125 I CB -1.179 36.849 38.000 0.047 0.000 1.044 125 I HN 0.349 nan 8.210 nan 0.000 0.408 126 R N 0.497 121.013 120.500 0.028 0.000 2.103 126 R HA -0.204 4.122 4.340 -0.022 0.000 0.242 126 R C 2.157 178.468 176.300 0.018 0.000 1.142 126 R CA 1.506 57.619 56.100 0.023 0.000 0.960 126 R CB -0.233 30.078 30.300 0.018 0.000 0.858 126 R HN 0.505 nan 8.270 nan 0.000 0.439 127 E N -0.218 119.991 120.200 0.015 0.000 2.110 127 E HA -0.157 4.180 4.350 -0.022 0.000 0.193 127 E C 1.827 178.430 176.600 0.006 0.000 0.988 127 E CA 1.212 57.617 56.400 0.008 0.000 0.804 127 E CB 0.006 29.709 29.700 0.004 0.000 0.745 127 E HN 0.370 nan 8.360 nan 0.000 0.458 128 A N 1.070 123.896 122.820 0.011 0.000 2.030 128 A HA -0.061 4.246 4.320 -0.022 0.000 0.215 128 A C 0.914 178.515 177.584 0.028 0.000 1.164 128 A CA 0.123 52.166 52.037 0.010 0.000 0.697 128 A CB 0.166 19.172 19.000 0.011 0.000 0.827 128 A HN 0.050 nan 8.150 nan 0.000 0.457 129 D N 0.325 120.748 120.400 0.038 0.000 2.367 129 D HA 0.253 4.880 4.640 -0.022 0.000 0.255 129 D C 0.843 177.166 176.300 0.038 0.000 1.300 129 D CA 0.044 54.074 54.000 0.050 0.000 0.959 129 D CB -0.027 40.803 40.800 0.050 0.000 1.064 129 D HN 0.366 nan 8.370 nan 0.000 0.509 130 I N 2.064 122.658 120.570 0.040 0.000 2.400 130 I HA -0.121 4.036 4.170 -0.022 0.000 0.248 130 I C 1.759 177.896 176.117 0.033 0.000 1.109 130 I CA 0.633 61.950 61.300 0.029 0.000 1.425 130 I CB -0.000 38.013 38.000 0.022 0.000 1.094 130 I HN 0.372 nan 8.210 nan 0.000 0.425 131 D N 0.428 120.857 120.400 0.047 0.000 2.333 131 D HA 0.024 4.651 4.640 -0.022 0.000 0.208 131 D C 1.592 177.913 176.300 0.035 0.000 0.984 131 D CA 0.971 54.998 54.000 0.044 0.000 0.873 131 D CB -0.046 40.791 40.800 0.061 0.000 0.935 131 D HN 0.341 nan 8.370 nan 0.000 0.521 132 G N 1.351 110.173 108.800 0.036 0.000 2.144 132 G HA2 -0.251 3.696 3.960 -0.022 0.000 0.218 132 G HA3 -0.251 3.696 3.960 -0.022 0.000 0.218 132 G C 0.440 175.349 174.900 0.016 0.000 0.988 132 G CA 0.370 45.484 45.100 0.024 0.000 0.659 132 G HN 0.514 nan 8.290 nan 0.000 0.522 133 D N 0.456 120.867 120.400 0.019 0.000 2.336 133 D HA 0.347 4.974 4.640 -0.022 0.000 0.229 133 D C 1.696 177.991 176.300 -0.008 0.000 1.061 133 D CA 0.457 54.450 54.000 -0.012 0.000 0.875 133 D CB -0.725 40.046 40.800 -0.050 0.000 0.904 133 D HN 1.592 nan 8.370 nan 0.000 0.525 134 G N -0.016 108.795 108.800 0.018 0.000 2.249 134 G HA2 -0.297 3.650 3.960 -0.022 0.000 0.273 134 G HA3 -0.297 3.650 3.960 -0.022 0.000 0.273 134 G C -0.104 174.820 174.900 0.040 0.000 1.036 134 G CA 0.545 45.659 45.100 0.023 0.000 0.824 134 G HN 0.550 nan 8.290 nan 0.000 0.504 135 Q N -2.368 117.474 119.800 0.071 0.000 2.630 135 Q HA 0.577 4.904 4.340 -0.022 0.000 0.295 135 Q C -1.096 175.014 176.000 0.184 0.000 0.944 135 Q CA -0.991 54.886 55.803 0.123 0.000 0.766 135 Q CB 2.507 31.321 28.738 0.127 0.000 1.471 135 Q HN 0.299 nan 8.270 nan 0.000 0.416 136 V N 2.905 122.954 119.914 0.226 0.000 2.378 136 V HA 0.315 4.421 4.120 -0.022 0.000 0.288 136 V C -0.253 176.054 176.094 0.355 0.000 1.016 136 V CA -0.814 61.634 62.300 0.246 0.000 0.840 136 V CB 0.915 32.855 31.823 0.196 0.000 0.994 136 V HN 0.761 nan 8.190 nan 0.000 0.431 137 N N 3.548 122.430 118.700 0.304 0.000 2.431 137 N HA 0.116 4.843 4.740 -0.022 0.000 0.289 137 N C 0.981 176.571 175.510 0.135 0.000 1.277 137 N CA -0.514 52.627 53.050 0.152 0.000 0.972 137 N CB 0.469 38.969 38.487 0.022 0.000 1.143 137 N HN 0.494 nan 8.380 nan 0.000 0.578 138 Y N -0.356 119.716 120.300 -0.380 0.000 2.145 138 Y HA -0.148 4.388 4.550 -0.023 0.000 0.286 138 Y C 1.960 177.806 175.900 -0.090 0.000 1.145 138 Y CA 1.892 59.687 58.100 -0.508 0.000 1.148 138 Y CB -0.041 37.986 38.460 -0.721 0.000 0.981 138 Y HN 0.590 nan 8.280 nan 0.000 0.507 139 E N 0.608 120.702 120.200 -0.177 0.000 2.085 139 E HA -0.222 4.115 4.350 -0.022 0.000 0.194 139 E C 1.982 178.496 176.600 -0.144 0.000 0.994 139 E CA 1.984 58.275 56.400 -0.182 0.000 0.801 139 E CB -0.160 29.514 29.700 -0.044 0.000 0.743 139 E HN 0.625 nan 8.360 nan 0.000 0.453 140 E N -0.984 119.193 120.200 -0.037 0.000 2.150 140 E HA -0.127 4.210 4.350 -0.022 0.000 0.193 140 E C 1.700 178.306 176.600 0.010 0.000 0.985 140 E CA 0.599 57.003 56.400 0.006 0.000 0.814 140 E CB -0.149 29.595 29.700 0.074 0.000 0.752 140 E HN 0.266 nan 8.360 nan 0.000 0.466 141 F N 0.599 120.483 119.950 -0.109 0.000 2.206 141 F HA -0.170 4.343 4.527 -0.023 0.000 0.298 141 F C 1.984 177.675 175.800 -0.182 0.000 1.090 141 F CA 0.708 58.656 58.000 -0.087 0.000 1.323 141 F CB 0.035 39.127 39.000 0.153 0.000 1.028 141 F HN -0.195 nan 8.300 nan 0.000 0.492 142 V N 0.351 120.068 119.914 -0.328 0.000 2.252 142 V HA -0.370 3.736 4.120 -0.022 0.000 0.249 142 V C 2.361 178.287 176.094 -0.279 0.000 1.056 142 V CA 2.240 64.318 62.300 -0.371 0.000 1.022 142 V CB -0.818 30.761 31.823 -0.407 0.000 0.641 142 V HN 0.294 nan 8.190 nan 0.000 0.445 143 Q N -0.431 119.245 119.800 -0.208 0.000 2.181 143 Q HA -0.187 4.139 4.340 -0.022 0.000 0.205 143 Q C 2.121 178.023 176.000 -0.163 0.000 0.980 143 Q CA 2.131 57.847 55.803 -0.146 0.000 0.862 143 Q CB -0.507 28.173 28.738 -0.096 0.000 0.905 143 Q HN 0.852 nan 8.270 nan 0.000 0.429 144 M N -3.090 116.369 119.600 -0.235 0.000 2.506 144 M HA 0.078 4.544 4.480 -0.022 0.000 0.260 144 M C 0.862 176.974 176.300 -0.313 0.000 1.104 144 M CA 0.971 56.123 55.300 -0.246 0.000 1.112 144 M CB 0.250 32.715 32.600 -0.225 0.000 1.401 144 M HN 0.025 nan 8.290 nan 0.000 0.473 145 M N 0.087 119.433 119.600 -0.424 0.000 2.465 145 M HA 0.162 4.629 4.480 -0.022 0.000 0.249 145 M C 1.051 177.265 176.300 -0.143 0.000 1.130 145 M CA 0.783 55.891 55.300 -0.319 0.000 1.067 145 M CB -0.278 32.061 32.600 -0.435 0.000 1.394 145 M HN 0.264 nan 8.290 nan 0.000 0.483 146 T N -0.007 114.468 114.554 -0.132 0.000 2.978 146 T HA 0.353 4.689 4.350 -0.022 0.000 0.248 146 T C 1.036 175.713 174.700 -0.038 0.000 1.018 146 T CA 0.297 62.358 62.100 -0.066 0.000 1.026 146 T CB 0.420 69.243 68.868 -0.076 0.000 1.032 146 T HN 0.344 nan 8.240 nan 0.000 0.485 147 A N 0.000 122.788 122.820 -0.054 0.000 2.254 147 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 147 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 147 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486