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 3ne7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIEIRKLSIE DLETLIEVAR ESWKWTYAGI YSEEYIESWI REKYSKEKLL DATA SEQUENCE NEIVRSQSNL DILFLGAFAD STLIGFIELK IIANKAELLR LYLKPEYTHK DATA SEQUENCE KIGKTLLLEA EKIXKKKGIL ECRLYVHRQN SVGFSFYYKN GFKVEDTDGS DATA SEQUENCE DFIXEKKY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 I N 2.158 122.773 120.570 0.075 0.000 2.330 3 I HA 0.704 4.825 4.170 -0.083 0.000 0.289 3 I C -0.078 176.096 176.117 0.095 0.000 1.001 3 I CA -0.564 60.787 61.300 0.087 0.000 1.193 3 I CB 1.361 39.410 38.000 0.081 0.000 1.345 3 I HN 0.328 nan 8.210 nan 0.000 0.461 4 E N 6.732 127.012 120.200 0.133 0.000 2.183 4 E HA 0.542 4.842 4.350 -0.083 0.000 0.271 4 E C -0.838 175.892 176.600 0.216 0.000 0.919 4 E CA -0.836 55.641 56.400 0.129 0.000 0.781 4 E CB 3.126 32.866 29.700 0.068 0.000 1.140 4 E HN 0.459 nan 8.360 nan 0.000 0.402 5 I N 2.927 123.596 120.570 0.165 0.000 2.378 5 I HA 0.420 4.540 4.170 -0.083 0.000 0.291 5 I C 0.338 176.555 176.117 0.167 0.000 0.992 5 I CA -0.546 60.872 61.300 0.196 0.000 1.154 5 I CB 0.906 38.990 38.000 0.141 0.000 1.315 5 I HN 0.577 nan 8.210 nan 0.000 0.448 6 R N 3.532 124.169 120.500 0.229 0.000 2.728 6 R HA 0.512 4.803 4.340 -0.083 0.000 0.274 6 R C -1.152 175.268 176.300 0.200 0.000 1.030 6 R CA -1.122 55.068 56.100 0.150 0.000 0.876 6 R CB 1.516 31.836 30.300 0.033 0.000 1.259 6 R HN 0.244 nan 8.270 nan 0.000 0.468 7 K N 1.528 122.007 120.400 0.132 0.000 2.484 7 K HA 0.099 4.369 4.320 -0.083 0.000 0.280 7 K C 0.109 176.781 176.600 0.120 0.000 1.013 7 K CA 0.007 56.372 56.287 0.130 0.000 1.029 7 K CB 0.343 32.898 32.500 0.092 0.000 0.902 7 K HN 0.311 nan 8.250 nan 0.000 0.481 8 L N 2.117 123.391 121.223 0.084 0.000 2.482 8 L HA 0.010 4.300 4.340 -0.083 0.000 0.273 8 L C 0.820 177.675 176.870 -0.024 0.000 1.228 8 L CA 0.245 55.084 54.840 -0.001 0.000 0.827 8 L CB 0.509 42.391 42.059 -0.295 0.000 1.099 8 L HN 0.791 nan 8.230 nan 0.000 0.494 9 S N 0.539 116.224 115.700 -0.026 0.000 2.667 9 S HA 0.421 4.841 4.470 -0.083 0.000 0.292 9 S C 0.810 175.380 174.600 -0.051 0.000 1.126 9 S CA -0.890 57.291 58.200 -0.031 0.000 0.881 9 S CB 1.552 64.741 63.200 -0.018 0.000 1.132 9 S HN 0.657 nan 8.310 nan 0.000 0.492 10 I N -1.810 118.735 120.570 -0.042 0.000 2.423 10 I HA -0.101 4.019 4.170 -0.083 0.000 0.254 10 I C 1.572 177.664 176.117 -0.042 0.000 1.151 10 I CA 1.591 62.862 61.300 -0.047 0.000 1.421 10 I CB -0.646 37.335 38.000 -0.032 0.000 1.079 10 I HN 0.558 nan 8.210 nan 0.000 0.431 11 E N 1.667 121.851 120.200 -0.027 0.000 2.268 11 E HA -0.153 4.148 4.350 -0.083 0.000 0.195 11 E C 1.461 178.056 176.600 -0.009 0.000 0.995 11 E CA 1.086 57.476 56.400 -0.016 0.000 0.836 11 E CB -0.319 29.375 29.700 -0.009 0.000 0.763 11 E HN 0.579 nan 8.360 nan 0.000 0.491 12 D N -0.115 120.279 120.400 -0.011 0.000 2.363 12 D HA -0.067 4.524 4.640 -0.083 0.000 0.226 12 D C 1.664 177.917 176.300 -0.077 0.000 1.020 12 D CA 0.085 54.078 54.000 -0.012 0.000 0.892 12 D CB 0.099 40.904 40.800 0.010 0.000 0.900 12 D HN 0.143 nan 8.370 nan 0.000 0.531 13 L N 1.324 122.500 121.223 -0.079 0.000 2.012 13 L HA -0.183 4.107 4.340 -0.083 0.000 0.210 13 L C 1.904 178.729 176.870 -0.076 0.000 1.073 13 L CA 1.857 56.639 54.840 -0.097 0.000 0.748 13 L CB -0.279 41.738 42.059 -0.070 0.000 0.891 13 L HN -0.095 nan 8.230 nan 0.000 0.431 14 E N -1.189 118.982 120.200 -0.048 0.000 2.047 14 E HA -0.166 4.134 4.350 -0.083 0.000 0.191 14 E C 1.920 178.502 176.600 -0.031 0.000 0.987 14 E CA 1.689 58.069 56.400 -0.033 0.000 0.799 14 E CB -0.272 29.416 29.700 -0.021 0.000 0.752 14 E HN 0.548 nan 8.360 nan 0.000 0.449 15 T N 2.062 116.597 114.554 -0.032 0.000 2.833 15 T HA -0.136 4.164 4.350 -0.083 0.000 0.269 15 T C 1.869 176.543 174.700 -0.044 0.000 1.054 15 T CA 0.701 62.784 62.100 -0.029 0.000 1.135 15 T CB -0.199 68.653 68.868 -0.026 0.000 0.869 15 T HN 0.037 nan 8.240 nan 0.000 0.466 16 L N 1.316 122.482 121.223 -0.095 0.000 2.012 16 L HA -0.013 4.278 4.340 -0.083 0.000 0.210 16 L C 2.109 178.933 176.870 -0.078 0.000 1.073 16 L CA 1.633 56.372 54.840 -0.168 0.000 0.748 16 L CB -0.694 41.179 42.059 -0.309 0.000 0.891 16 L HN 0.256 nan 8.230 nan 0.000 0.431 17 I N -0.577 119.969 120.570 -0.041 0.000 2.252 17 I HA -0.205 3.915 4.170 -0.083 0.000 0.245 17 I C 2.413 178.537 176.117 0.012 0.000 1.102 17 I CA 0.921 62.224 61.300 0.004 0.000 1.385 17 I CB -0.447 37.550 38.000 -0.006 0.000 1.064 17 I HN 0.305 nan 8.210 nan 0.000 0.414 18 E N 0.500 120.708 120.200 0.013 0.000 2.110 18 E HA -0.138 4.163 4.350 -0.083 0.000 0.193 18 E C 2.430 179.069 176.600 0.065 0.000 0.988 18 E CA 1.044 57.460 56.400 0.027 0.000 0.804 18 E CB -0.369 29.342 29.700 0.017 0.000 0.745 18 E HN 0.320 nan 8.360 nan 0.000 0.458 19 V N 1.551 121.527 119.914 0.103 0.000 2.358 19 V HA -0.221 3.849 4.120 -0.083 0.000 0.246 19 V C 2.438 178.699 176.094 0.277 0.000 1.047 19 V CA 1.691 64.102 62.300 0.184 0.000 1.035 19 V CB -0.874 31.098 31.823 0.247 0.000 0.658 19 V HN 0.233 nan 8.190 nan 0.000 0.452 20 A N 0.481 123.503 122.820 0.336 0.000 1.883 20 A HA -0.290 3.980 4.320 -0.083 0.000 0.217 20 A C 2.408 180.025 177.584 0.056 0.000 1.186 20 A CA 2.305 54.506 52.037 0.272 0.000 0.624 20 A CB -0.618 18.449 19.000 0.111 0.000 0.822 20 A HN 0.531 nan 8.150 nan 0.000 0.444 21 R N -0.103 120.390 120.500 -0.012 0.000 2.083 21 R HA -0.204 4.086 4.340 -0.083 0.000 0.237 21 R C 2.203 178.580 176.300 0.128 0.000 1.137 21 R CA 2.007 58.106 56.100 -0.003 0.000 0.951 21 R CB -0.390 29.898 30.300 -0.021 0.000 0.851 21 R HN 0.698 nan 8.270 nan 0.000 0.434 22 E N -0.319 119.955 120.200 0.125 0.000 2.106 22 E HA -0.164 4.136 4.350 -0.083 0.000 0.192 22 E C 1.859 178.576 176.600 0.196 0.000 0.984 22 E CA 1.383 57.864 56.400 0.135 0.000 0.806 22 E CB -0.095 29.655 29.700 0.084 0.000 0.750 22 E HN 0.319 nan 8.360 nan 0.000 0.458 23 S N -0.565 115.265 115.700 0.216 0.000 2.355 23 S HA -0.138 4.283 4.470 -0.083 0.000 0.222 23 S C 1.453 176.258 174.600 0.341 0.000 1.031 23 S CA 1.166 59.532 58.200 0.278 0.000 0.993 23 S CB -0.415 62.960 63.200 0.292 0.000 0.859 23 S HN 0.505 nan 8.310 nan 0.000 0.453 24 W N 1.915 123.272 121.300 0.096 0.000 2.335 24 W HA -0.039 4.565 4.660 -0.094 0.000 0.311 24 W C 2.470 179.148 176.519 0.265 0.000 1.213 24 W CA 1.368 58.834 57.345 0.202 0.000 1.274 24 W CB -0.280 29.221 29.460 0.068 0.000 1.148 24 W HN 0.289 nan 8.180 nan 0.000 0.498 25 K N -1.811 118.848 120.400 0.433 0.000 2.097 25 K HA -0.228 4.042 4.320 -0.083 0.000 0.206 25 K C 1.821 178.586 176.600 0.275 0.000 1.049 25 K CA 1.641 58.123 56.287 0.326 0.000 0.933 25 K CB -0.732 31.915 32.500 0.244 0.000 0.717 25 K HN 0.200 nan 8.250 nan 0.000 0.442 26 W N 1.628 122.965 121.300 0.062 0.000 2.407 26 W HA -0.119 4.552 4.660 0.018 0.000 0.305 26 W C 1.964 178.420 176.519 -0.105 0.000 1.196 26 W CA 1.462 58.800 57.345 -0.012 0.000 1.311 26 W CB -0.478 28.975 29.460 -0.012 0.000 1.135 26 W HN -0.119 nan 8.180 nan 0.000 0.514 27 T N -0.152 114.331 114.554 -0.120 0.000 2.746 27 T HA -0.241 4.059 4.350 -0.083 0.000 0.267 27 T C 0.847 175.059 174.700 -0.813 0.000 1.039 27 T CA 1.668 63.391 62.100 -0.628 0.000 1.142 27 T CB -0.534 67.889 68.868 -0.741 0.000 0.866 27 T HN 0.110 nan 8.240 nan 0.000 0.444 28 Y N 0.391 120.560 120.300 -0.219 0.000 2.524 28 Y HA 0.610 5.113 4.550 -0.079 0.000 0.266 28 Y C 1.995 177.773 175.900 -0.204 0.000 1.180 28 Y CA -0.897 57.032 58.100 -0.284 0.000 1.244 28 Y CB -0.708 37.637 38.460 -0.192 0.000 1.125 28 Y HN 0.145 nan 8.280 nan 0.000 0.524 29 A N 0.539 123.301 122.820 -0.098 0.000 1.903 29 A HA -0.245 4.026 4.320 -0.083 0.000 0.219 29 A C 2.538 180.058 177.584 -0.108 0.000 1.191 29 A CA 2.183 54.174 52.037 -0.077 0.000 0.638 29 A CB -1.233 17.694 19.000 -0.123 0.000 0.823 29 A HN 0.517 nan 8.150 nan 0.000 0.451 30 G N -1.554 107.137 108.800 -0.182 0.000 2.679 30 G HA2 0.168 4.079 3.960 -0.083 0.000 0.212 30 G HA3 0.168 4.079 3.960 -0.083 0.000 0.212 30 G C 1.223 176.010 174.900 -0.190 0.000 1.137 30 G CA 1.060 46.059 45.100 -0.170 0.000 0.787 30 G HN 0.535 nan 8.290 nan 0.000 0.534 31 I N -2.681 117.739 120.570 -0.251 0.000 4.046 31 I HA 0.309 4.429 4.170 -0.083 0.000 0.285 31 I C -0.202 175.633 176.117 -0.470 0.000 1.183 31 I CA -0.209 60.815 61.300 -0.461 0.000 1.337 31 I CB 0.594 38.139 38.000 -0.758 0.000 1.478 31 I HN -0.135 nan 8.210 nan 0.000 0.452 32 Y N 1.315 121.502 120.300 -0.188 0.000 2.598 32 Y HA 0.466 4.965 4.550 -0.086 0.000 0.340 32 Y C 0.625 176.484 175.900 -0.069 0.000 1.038 32 Y CA -2.123 55.825 58.100 -0.253 0.000 1.100 32 Y CB 1.196 39.431 38.460 -0.374 0.000 1.281 32 Y HN -0.081 nan 8.280 nan 0.000 0.488 33 S N -0.340 115.458 115.700 0.163 0.000 2.601 33 S HA 0.179 4.599 4.470 -0.083 0.000 0.271 33 S C 0.606 175.331 174.600 0.207 0.000 1.305 33 S CA -0.561 57.732 58.200 0.156 0.000 1.022 33 S CB 1.133 64.414 63.200 0.134 0.000 0.940 33 S HN 0.651 nan 8.310 nan 0.000 0.525 34 E N 1.832 122.126 120.200 0.156 0.000 2.108 34 E HA -0.235 4.065 4.350 -0.083 0.000 0.203 34 E C 1.737 178.423 176.600 0.145 0.000 1.022 34 E CA 2.311 58.799 56.400 0.146 0.000 0.823 34 E CB -0.375 29.386 29.700 0.102 0.000 0.744 34 E HN 0.867 nan 8.360 nan 0.000 0.456 35 E N -0.412 119.866 120.200 0.130 0.000 2.072 35 E HA -0.149 4.152 4.350 -0.083 0.000 0.190 35 E C 1.843 178.518 176.600 0.124 0.000 0.982 35 E CA 0.949 57.410 56.400 0.102 0.000 0.803 35 E CB -0.367 29.381 29.700 0.080 0.000 0.755 35 E HN 0.395 nan 8.360 nan 0.000 0.453 36 Y N 1.287 121.610 120.300 0.039 0.000 2.081 36 Y HA -0.308 4.190 4.550 -0.086 0.000 0.280 36 Y C 1.960 177.871 175.900 0.018 0.000 1.163 36 Y CA 1.775 59.882 58.100 0.011 0.000 1.135 36 Y CB -0.167 38.271 38.460 -0.036 0.000 0.970 36 Y HN -0.037 nan 8.280 nan 0.000 0.498 37 I N 0.396 121.194 120.570 0.380 0.000 2.151 37 I HA -0.351 3.769 4.170 -0.083 0.000 0.243 37 I C 2.531 178.664 176.117 0.027 0.000 1.080 37 I CA 2.076 63.540 61.300 0.273 0.000 1.339 37 I CB -0.504 37.727 38.000 0.385 0.000 1.039 37 I HN 0.374 nan 8.210 nan 0.000 0.409 38 E N 0.372 120.596 120.200 0.040 0.000 2.110 38 E HA -0.208 4.093 4.350 -0.083 0.000 0.193 38 E C 2.265 178.818 176.600 -0.078 0.000 0.988 38 E CA 1.433 57.819 56.400 -0.023 0.000 0.804 38 E CB 0.080 29.785 29.700 0.009 0.000 0.745 38 E HN 0.288 nan 8.360 nan 0.000 0.458 39 S N -0.049 115.601 115.700 -0.083 0.000 2.368 39 S HA -0.128 4.292 4.470 -0.083 0.000 0.224 39 S C 1.271 175.755 174.600 -0.193 0.000 1.029 39 S CA 0.873 58.990 58.200 -0.138 0.000 0.988 39 S CB -0.395 62.710 63.200 -0.158 0.000 0.838 39 S HN 0.515 nan 8.310 nan 0.000 0.462 40 W N 2.038 123.073 121.300 -0.441 0.000 2.355 40 W HA -0.120 4.488 4.660 -0.086 0.000 0.309 40 W C 1.619 177.895 176.519 -0.405 0.000 1.206 40 W CA 1.019 58.071 57.345 -0.489 0.000 1.284 40 W CB -0.367 28.697 29.460 -0.661 0.000 1.145 40 W HN 0.220 nan 8.180 nan 0.000 0.502 41 I N 0.894 121.279 120.570 -0.308 0.000 2.208 41 I HA -0.301 3.819 4.170 -0.083 0.000 0.245 41 I C 2.439 178.449 176.117 -0.178 0.000 1.097 41 I CA 1.621 62.709 61.300 -0.353 0.000 1.363 41 I CB -1.170 36.600 38.000 -0.384 0.000 1.051 41 I HN 0.057 nan 8.210 nan 0.000 0.413 42 R N 0.286 120.682 120.500 -0.173 0.000 2.115 42 R HA -0.106 4.184 4.340 -0.083 0.000 0.226 42 R C 2.069 178.268 176.300 -0.169 0.000 1.100 42 R CA 0.919 56.937 56.100 -0.136 0.000 0.980 42 R CB -0.001 30.231 30.300 -0.112 0.000 0.875 42 R HN 0.518 nan 8.270 nan 0.000 0.445 43 E N -0.019 120.027 120.200 -0.257 0.000 2.102 43 E HA -0.055 4.246 4.350 -0.083 0.000 0.190 43 E C 1.716 178.095 176.600 -0.368 0.000 0.971 43 E CA 0.582 56.794 56.400 -0.314 0.000 0.821 43 E CB 0.288 29.757 29.700 -0.384 0.000 0.777 43 E HN 0.033 nan 8.360 nan 0.000 0.460 44 K N 0.235 120.342 120.400 -0.487 0.000 2.128 44 K HA 0.025 4.295 4.320 -0.083 0.000 0.202 44 K C 1.024 177.471 176.600 -0.254 0.000 1.050 44 K CA 0.828 56.840 56.287 -0.458 0.000 0.966 44 K CB -0.218 31.855 32.500 -0.712 0.000 0.759 44 K HN 0.200 nan 8.250 nan 0.000 0.454 45 Y N 2.386 122.526 120.300 -0.266 0.000 2.881 45 Y HA 0.101 4.606 4.550 -0.076 0.000 0.369 45 Y C 0.633 176.452 175.900 -0.134 0.000 1.066 45 Y CA -0.813 57.197 58.100 -0.150 0.000 1.616 45 Y CB -0.114 38.262 38.460 -0.139 0.000 1.436 45 Y HN -0.087 nan 8.280 nan 0.000 0.505 46 S N -0.808 114.861 115.700 -0.052 0.000 2.585 46 S HA 0.093 4.513 4.470 -0.083 0.000 0.273 46 S C 1.240 175.813 174.600 -0.045 0.000 1.339 46 S CA -0.738 57.426 58.200 -0.060 0.000 1.028 46 S CB 1.335 64.480 63.200 -0.091 0.000 0.906 46 S HN 0.527 nan 8.310 nan 0.000 0.528 47 K N 1.270 121.646 120.400 -0.041 0.000 2.044 47 K HA -0.174 4.096 4.320 -0.083 0.000 0.210 47 K C 2.011 178.588 176.600 -0.039 0.000 1.049 47 K CA 2.079 58.344 56.287 -0.037 0.000 0.927 47 K CB -0.293 32.185 32.500 -0.035 0.000 0.713 47 K HN 0.648 nan 8.250 nan 0.000 0.443 48 E N 0.860 121.034 120.200 -0.044 0.000 2.077 48 E HA -0.141 4.159 4.350 -0.083 0.000 0.193 48 E C 1.762 178.337 176.600 -0.041 0.000 0.989 48 E CA 1.392 57.767 56.400 -0.041 0.000 0.800 48 E CB 0.040 29.713 29.700 -0.045 0.000 0.746 48 E HN 0.230 nan 8.360 nan 0.000 0.452 49 K N 0.029 120.395 120.400 -0.055 0.000 2.031 49 K HA 0.022 4.292 4.320 -0.083 0.000 0.205 49 K C 2.186 178.767 176.600 -0.032 0.000 1.049 49 K CA 0.792 57.043 56.287 -0.060 0.000 0.939 49 K CB -0.170 32.268 32.500 -0.103 0.000 0.717 49 K HN 0.085 nan 8.250 nan 0.000 0.438 50 L N 1.084 122.290 121.223 -0.027 0.000 2.083 50 L HA -0.195 4.095 4.340 -0.083 0.000 0.209 50 L C 2.373 179.261 176.870 0.030 0.000 1.083 50 L CA 1.039 55.897 54.840 0.031 0.000 0.752 50 L CB -0.473 41.586 42.059 -0.001 0.000 0.899 50 L HN 0.185 nan 8.230 nan 0.000 0.433 51 L N -0.234 120.984 121.223 -0.009 0.000 2.017 51 L HA -0.250 4.041 4.340 -0.083 0.000 0.208 51 L C 2.543 179.420 176.870 0.011 0.000 1.073 51 L CA 1.505 56.337 54.840 -0.013 0.000 0.745 51 L CB -0.670 41.375 42.059 -0.023 0.000 0.894 51 L HN 0.434 nan 8.230 nan 0.000 0.432 52 N N 0.188 118.894 118.700 0.009 0.000 2.149 52 N HA -0.240 4.450 4.740 -0.083 0.000 0.188 52 N C 1.649 177.187 175.510 0.046 0.000 1.019 52 N CA 1.619 54.679 53.050 0.016 0.000 0.857 52 N CB 0.113 38.599 38.487 -0.001 0.000 0.997 52 N HN 0.458 nan 8.380 nan 0.000 0.426 53 E N 0.498 120.745 120.200 0.078 0.000 2.072 53 E HA -0.089 4.211 4.350 -0.083 0.000 0.191 53 E C 2.191 178.941 176.600 0.250 0.000 0.985 53 E CA 0.834 57.321 56.400 0.143 0.000 0.801 53 E CB -0.004 29.784 29.700 0.146 0.000 0.750 53 E HN 0.413 nan 8.360 nan 0.000 0.452 54 I N 0.747 121.453 120.570 0.226 0.000 2.208 54 I HA -0.287 3.833 4.170 -0.083 0.000 0.245 54 I C 2.280 178.444 176.117 0.078 0.000 1.097 54 I CA 0.929 62.293 61.300 0.106 0.000 1.363 54 I CB -0.198 37.763 38.000 -0.064 0.000 1.051 54 I HN 0.020 nan 8.210 nan 0.000 0.413 55 V N 0.544 120.491 119.914 0.055 0.000 2.358 55 V HA -0.249 3.821 4.120 -0.083 0.000 0.246 55 V C 2.505 178.630 176.094 0.050 0.000 1.047 55 V CA 1.750 64.073 62.300 0.039 0.000 1.035 55 V CB -0.700 31.137 31.823 0.022 0.000 0.658 55 V HN 0.352 nan 8.190 nan 0.000 0.452 56 R N -0.007 120.529 120.500 0.061 0.000 2.096 56 R HA -0.152 4.139 4.340 -0.083 0.000 0.235 56 R C 2.675 179.017 176.300 0.070 0.000 1.127 56 R CA 1.595 57.729 56.100 0.055 0.000 0.968 56 R CB -0.522 29.806 30.300 0.048 0.000 0.861 56 R HN 0.513 nan 8.270 nan 0.000 0.440 57 S N 0.291 116.055 115.700 0.106 0.000 2.368 57 S HA -0.203 4.218 4.470 -0.083 0.000 0.224 57 S C 1.951 176.604 174.600 0.088 0.000 1.029 57 S CA 1.264 59.537 58.200 0.122 0.000 0.988 57 S CB -0.015 63.312 63.200 0.211 0.000 0.838 57 S HN 0.202 nan 8.310 nan 0.000 0.462 58 Q N 0.959 120.802 119.800 0.072 0.000 2.135 58 Q HA 0.055 4.346 4.340 -0.083 0.000 0.204 58 Q C 1.880 177.903 176.000 0.038 0.000 0.981 58 Q CA 1.804 57.636 55.803 0.048 0.000 0.856 58 Q CB -0.264 28.493 28.738 0.032 0.000 0.902 58 Q HN 0.569 nan 8.270 nan 0.000 0.425 59 S N 0.523 116.246 115.700 0.038 0.000 2.631 59 S HA 0.082 4.502 4.470 -0.083 0.000 0.217 59 S C -0.082 174.537 174.600 0.031 0.000 0.958 59 S CA -0.018 58.200 58.200 0.029 0.000 0.920 59 S CB -0.031 63.184 63.200 0.025 0.000 0.776 59 S HN 0.401 nan 8.310 nan 0.000 0.517 60 N N 1.231 119.955 118.700 0.039 0.000 2.727 60 N HA -0.145 4.546 4.740 -0.083 0.000 0.249 60 N C 0.071 175.601 175.510 0.034 0.000 1.048 60 N CA 0.496 53.569 53.050 0.038 0.000 0.714 60 N CB -1.485 37.021 38.487 0.031 0.000 0.959 60 N HN 0.432 nan 8.380 nan 0.000 0.544 61 L N 0.206 121.451 121.223 0.036 0.000 2.583 61 L HA 0.145 4.436 4.340 -0.083 0.000 0.165 61 L C 1.800 178.690 176.870 0.033 0.000 1.560 61 L CA 0.037 54.896 54.840 0.031 0.000 3.120 61 L CB -0.222 41.853 42.059 0.028 0.000 2.974 61 L HN 0.070 nan 8.230 nan 0.000 0.955 62 D N -0.669 119.750 120.400 0.031 0.000 2.340 62 D HA 0.129 4.719 4.640 -0.083 0.000 0.217 62 D C 0.100 176.418 176.300 0.030 0.000 1.081 62 D CA 0.331 54.349 54.000 0.029 0.000 0.842 62 D CB 0.523 41.337 40.800 0.023 0.000 0.934 62 D HN -0.035 nan 8.370 nan 0.000 0.511 63 I N 0.940 121.533 120.570 0.038 0.000 2.608 63 I HA 0.377 4.497 4.170 -0.083 0.000 0.295 63 I C -0.880 175.279 176.117 0.071 0.000 1.049 63 I CA -1.111 60.211 61.300 0.037 0.000 1.063 63 I CB 2.168 40.190 38.000 0.036 0.000 1.248 63 I HN -0.083 nan 8.210 nan 0.000 0.424 64 L N 6.518 127.784 121.223 0.072 0.000 2.349 64 L HA 0.594 4.884 4.340 -0.083 0.000 0.278 64 L C -1.707 175.274 176.870 0.185 0.000 0.996 64 L CA -0.164 54.751 54.840 0.124 0.000 0.825 64 L CB 1.486 43.607 42.059 0.102 0.000 1.243 64 L HN 0.328 nan 8.230 nan 0.000 0.412 65 F N 6.391 126.398 119.950 0.095 0.000 2.610 65 F HA 0.592 5.068 4.527 -0.086 0.000 0.355 65 F C -1.353 174.525 175.800 0.130 0.000 1.140 65 F CA -1.030 57.039 58.000 0.115 0.000 1.037 65 F CB 1.130 40.176 39.000 0.076 0.000 1.287 65 F HN 0.292 nan 8.300 nan 0.000 0.457 66 L N 3.768 125.292 121.223 0.503 0.000 2.333 66 L HA 0.898 5.189 4.340 -0.083 0.000 0.269 66 L C 0.376 177.434 176.870 0.313 0.000 1.010 66 L CA -1.081 53.952 54.840 0.322 0.000 0.818 66 L CB 2.147 44.356 42.059 0.249 0.000 1.306 66 L HN 0.624 nan 8.230 nan 0.000 0.430 67 G N 0.316 109.254 108.800 0.230 0.000 2.481 67 G HA2 0.713 4.623 3.960 -0.083 0.000 0.315 67 G HA3 0.713 4.623 3.960 -0.083 0.000 0.315 67 G C -1.432 173.497 174.900 0.048 0.000 1.231 67 G CA -0.581 44.544 45.100 0.042 0.000 0.968 67 G HN 0.708 nan 8.290 nan 0.000 0.482 68 A N 0.584 123.330 122.820 -0.123 0.000 2.260 68 A HA 0.785 5.055 4.320 -0.083 0.000 0.314 68 A C -1.344 176.102 177.584 -0.232 0.000 1.257 68 A CA -0.497 51.513 52.037 -0.044 0.000 0.871 68 A CB 0.308 19.284 19.000 -0.041 0.000 1.166 68 A HN 0.485 nan 8.150 nan 0.000 0.522 69 F N 1.728 121.664 119.950 -0.023 0.000 2.477 69 F HA 0.583 5.064 4.527 -0.076 0.000 0.335 69 F C 0.584 176.353 175.800 -0.051 0.000 1.130 69 F CA -0.432 57.541 58.000 -0.044 0.000 0.948 69 F CB 2.224 41.211 39.000 -0.021 0.000 1.154 69 F HN 0.656 nan 8.300 nan 0.000 0.439 70 A N 2.337 125.188 122.820 0.053 0.000 2.249 70 A HA 0.522 4.793 4.320 -0.083 0.000 0.314 70 A C -0.194 177.434 177.584 0.073 0.000 1.290 70 A CA -0.643 51.417 52.037 0.038 0.000 0.893 70 A CB -0.214 18.758 19.000 -0.046 0.000 1.165 70 A HN 0.923 nan 8.150 nan 0.000 0.530 71 D N 1.745 122.193 120.400 0.080 0.000 2.692 71 D HA -0.192 4.399 4.640 -0.083 0.000 0.233 71 D C 0.625 176.966 176.300 0.068 0.000 1.172 71 D CA 2.009 56.048 54.000 0.064 0.000 0.636 71 D CB -1.039 39.796 40.800 0.059 0.000 1.028 71 D HN 1.054 nan 8.370 nan 0.000 0.419 72 S N -2.526 113.230 115.700 0.094 0.000 2.931 72 S HA -0.219 4.201 4.470 -0.083 0.000 0.271 72 S C 0.189 174.910 174.600 0.201 0.000 1.309 72 S CA 1.324 59.581 58.200 0.095 0.000 1.181 72 S CB -1.062 62.156 63.200 0.029 0.000 1.435 72 S HN 0.488 nan 8.310 nan 0.000 0.670 73 T N 2.389 117.058 114.554 0.192 0.000 2.786 73 T HA 0.568 4.869 4.350 -0.083 0.000 0.283 73 T C -0.503 174.203 174.700 0.009 0.000 0.992 73 T CA -0.416 61.755 62.100 0.119 0.000 0.954 73 T CB 1.438 70.324 68.868 0.031 0.000 0.934 73 T HN 0.361 nan 8.240 nan 0.000 0.440 74 L N 5.311 126.468 121.223 -0.110 0.000 2.477 74 L HA 0.242 4.532 4.340 -0.083 0.000 0.272 74 L C 0.553 177.245 176.870 -0.297 0.000 1.157 74 L CA 0.207 54.765 54.840 -0.471 0.000 0.889 74 L CB -0.017 41.757 42.059 -0.474 0.000 1.158 74 L HN 0.688 nan 8.230 nan 0.000 0.473 75 I N 1.833 122.190 120.570 -0.355 0.000 4.240 75 I HA 0.715 4.836 4.170 -0.083 0.000 0.331 75 I C 0.489 176.484 176.117 -0.204 0.000 1.381 75 I CA -0.042 61.037 61.300 -0.369 0.000 1.136 75 I CB -0.038 37.437 38.000 -0.874 0.000 1.137 75 I HN 0.518 nan 8.210 nan 0.000 0.411 76 G N 0.821 109.553 108.800 -0.114 0.000 2.489 76 G HA2 0.571 4.481 3.960 -0.083 0.000 0.291 76 G HA3 0.571 4.481 3.960 -0.083 0.000 0.291 76 G C -1.649 173.329 174.900 0.130 0.000 1.487 76 G CA -0.473 44.616 45.100 -0.018 0.000 0.795 76 G HN 0.380 nan 8.290 nan 0.000 0.513 77 F N -1.023 118.981 119.950 0.090 0.000 2.686 77 F HA 0.877 5.352 4.527 -0.087 0.000 0.311 77 F C -1.447 174.494 175.800 0.235 0.000 1.128 77 F CA -1.514 56.590 58.000 0.173 0.000 0.946 77 F CB 1.765 40.928 39.000 0.272 0.000 1.336 77 F HN 0.620 nan 8.300 nan 0.000 0.457 78 I N 1.122 121.975 120.570 0.471 0.000 2.686 78 I HA 0.511 4.631 4.170 -0.083 0.000 0.295 78 I C -1.781 174.556 176.117 0.366 0.000 1.114 78 I CA -0.393 61.100 61.300 0.322 0.000 1.038 78 I CB 2.138 40.259 38.000 0.203 0.000 1.238 78 I HN 0.939 nan 8.210 nan 0.000 0.420 79 E N 6.726 127.026 120.200 0.165 0.000 2.263 79 E HA 0.515 4.816 4.350 -0.083 0.000 0.268 79 E C -2.060 174.520 176.600 -0.033 0.000 0.884 79 E CA -0.634 55.692 56.400 -0.123 0.000 0.766 79 E CB 2.027 31.345 29.700 -0.637 0.000 1.196 79 E HN 0.452 nan 8.360 nan 0.000 0.416 80 L N 3.293 124.505 121.223 -0.018 0.000 2.342 80 L HA 0.533 4.823 4.340 -0.083 0.000 0.271 80 L C -0.532 176.342 176.870 0.006 0.000 1.008 80 L CA -0.549 54.309 54.840 0.029 0.000 0.818 80 L CB 1.820 43.921 42.059 0.069 0.000 1.296 80 L HN 0.414 nan 8.230 nan 0.000 0.427 81 K N 2.024 122.441 120.400 0.028 0.000 2.376 81 K HA 0.698 4.968 4.320 -0.083 0.000 0.257 81 K C -1.509 175.118 176.600 0.045 0.000 0.939 81 K CA -0.595 55.707 56.287 0.025 0.000 0.809 81 K CB 1.121 33.635 32.500 0.023 0.000 1.121 81 K HN 0.333 nan 8.250 nan 0.000 0.425 82 I N 5.655 126.249 120.570 0.040 0.000 2.378 82 I HA 0.417 4.537 4.170 -0.083 0.000 0.291 82 I C -0.358 175.783 176.117 0.040 0.000 0.992 82 I CA -0.972 60.355 61.300 0.044 0.000 1.154 82 I CB 1.270 39.294 38.000 0.039 0.000 1.315 82 I HN 0.525 nan 8.210 nan 0.000 0.448 83 I N 5.152 125.749 120.570 0.044 0.000 2.478 83 I HA 0.675 4.795 4.170 -0.083 0.000 0.287 83 I C 0.664 176.804 176.117 0.039 0.000 1.042 83 I CA -0.529 60.794 61.300 0.039 0.000 1.067 83 I CB 1.526 39.551 38.000 0.042 0.000 1.233 83 I HN 0.848 nan 8.210 nan 0.000 0.431 84 A N 5.790 128.629 122.820 0.032 0.000 5.471 84 A HA -0.310 3.960 4.320 -0.083 0.000 0.292 84 A C 0.345 177.948 177.584 0.032 0.000 2.024 84 A CA 1.468 53.523 52.037 0.030 0.000 0.716 84 A CB -1.150 17.869 19.000 0.031 0.000 1.221 84 A HN 0.853 nan 8.150 nan 0.000 0.364 85 N N 0.853 119.573 118.700 0.034 0.000 2.453 85 N HA 0.334 5.024 4.740 -0.083 0.000 0.270 85 N C -0.961 174.577 175.510 0.047 0.000 1.195 85 N CA -0.013 53.059 53.050 0.036 0.000 0.902 85 N CB 0.254 38.760 38.487 0.031 0.000 1.186 85 N HN 0.463 nan 8.380 nan 0.000 0.510 86 K N 0.668 121.100 120.400 0.053 0.000 2.427 86 K HA 0.648 4.919 4.320 -0.083 0.000 0.252 86 K C -1.121 175.523 176.600 0.074 0.000 0.931 86 K CA -0.781 55.546 56.287 0.068 0.000 0.793 86 K CB 2.519 35.059 32.500 0.066 0.000 1.211 86 K HN -0.047 nan 8.250 nan 0.000 0.426 87 A N 1.970 124.846 122.820 0.093 0.000 2.324 87 A HA 0.394 4.664 4.320 -0.083 0.000 0.330 87 A C -0.921 176.735 177.584 0.120 0.000 1.165 87 A CA -0.545 51.551 52.037 0.099 0.000 0.813 87 A CB 1.014 20.077 19.000 0.104 0.000 1.197 87 A HN 0.813 nan 8.150 nan 0.000 0.484 88 E N 2.195 122.462 120.200 0.113 0.000 2.187 88 E HA 0.417 4.718 4.350 -0.083 0.000 0.268 88 E C -1.448 175.221 176.600 0.116 0.000 0.896 88 E CA -0.550 55.929 56.400 0.131 0.000 0.766 88 E CB 1.229 31.016 29.700 0.145 0.000 1.142 88 E HN 0.682 nan 8.360 nan 0.000 0.408 89 L N 7.357 128.648 121.223 0.113 0.000 2.334 89 L HA 0.161 4.451 4.340 -0.083 0.000 0.286 89 L C 0.781 177.715 176.870 0.106 0.000 1.108 89 L CA -0.175 54.720 54.840 0.091 0.000 0.875 89 L CB 0.271 42.354 42.059 0.039 0.000 1.246 89 L HN 0.863 nan 8.230 nan 0.000 0.439 90 L N 4.106 125.395 121.223 0.110 0.000 2.044 90 L HA 0.016 4.306 4.340 -0.083 0.000 0.205 90 L C 0.710 177.724 176.870 0.239 0.000 1.075 90 L CA 1.112 56.041 54.840 0.147 0.000 0.747 90 L CB -0.178 41.929 42.059 0.080 0.000 0.903 90 L HN 0.600 nan 8.230 nan 0.000 0.435 91 R N -0.415 120.222 120.500 0.228 0.000 2.566 91 R HA 0.573 4.864 4.340 -0.083 0.000 0.271 91 R C -1.812 174.572 176.300 0.140 0.000 1.071 91 R CA -0.643 55.670 56.100 0.355 0.000 0.915 91 R CB 2.606 33.312 30.300 0.677 0.000 1.228 91 R HN -0.154 nan 8.270 nan 0.000 0.449 92 L N 3.224 124.319 121.223 -0.214 0.000 2.611 92 L HA 0.476 4.766 4.340 -0.083 0.000 0.263 92 L C -2.144 174.275 176.870 -0.752 0.000 0.969 92 L CA -0.405 54.236 54.840 -0.331 0.000 0.894 92 L CB 1.281 43.247 42.059 -0.155 0.000 1.229 92 L HN 0.600 nan 8.230 nan 0.000 0.416 93 Y N 4.781 124.753 120.300 -0.547 0.000 2.470 93 Y HA 0.718 5.214 4.550 -0.089 0.000 0.341 93 Y C -0.679 174.960 175.900 -0.436 0.000 1.021 93 Y CA -0.726 57.099 58.100 -0.458 0.000 1.025 93 Y CB 2.221 40.443 38.460 -0.396 0.000 1.266 93 Y HN 0.403 nan 8.280 nan 0.000 0.448 94 L N 2.427 123.586 121.223 -0.106 0.000 2.319 94 L HA 0.559 4.850 4.340 -0.083 0.000 0.267 94 L C -0.413 176.439 176.870 -0.031 0.000 1.011 94 L CA -1.407 53.381 54.840 -0.086 0.000 0.818 94 L CB 1.943 43.936 42.059 -0.110 0.000 1.316 94 L HN 0.498 nan 8.230 nan 0.000 0.432 95 K N 1.875 122.268 120.400 -0.012 0.000 2.451 95 K HA 0.043 4.313 4.320 -0.083 0.000 0.280 95 K C -1.645 174.873 176.600 -0.136 0.000 1.020 95 K CA -1.249 55.033 56.287 -0.010 0.000 1.008 95 K CB 0.801 33.353 32.500 0.087 0.000 0.917 95 K HN 0.250 nan 8.250 nan 0.000 0.478 96 P HA -0.209 nan 4.420 nan 0.000 0.217 96 P C 0.238 177.169 177.300 -0.615 0.000 1.151 96 P CA 1.407 63.943 63.100 -0.940 0.000 0.849 96 P CB 0.269 31.159 31.700 -1.351 0.000 0.787 97 E N -2.325 117.663 120.200 -0.353 0.000 2.268 97 E HA -0.139 4.162 4.350 -0.083 0.000 0.195 97 E C 1.095 177.468 176.600 -0.377 0.000 0.995 97 E CA 0.945 57.151 56.400 -0.324 0.000 0.836 97 E CB -0.801 28.720 29.700 -0.298 0.000 0.763 97 E HN 0.472 nan 8.360 nan 0.000 0.491 98 Y N 0.493 120.686 120.300 -0.178 0.000 2.457 98 Y HA 0.110 4.603 4.550 -0.096 0.000 0.263 98 Y C 0.797 176.625 175.900 -0.120 0.000 1.164 98 Y CA -0.043 57.986 58.100 -0.118 0.000 1.274 98 Y CB 0.011 38.414 38.460 -0.095 0.000 1.097 98 Y HN -0.073 nan 8.280 nan 0.000 0.523 99 T N -2.715 111.794 114.554 -0.076 0.000 2.828 99 T HA 0.032 4.332 4.350 -0.083 0.000 0.290 99 T C 0.459 175.192 174.700 0.055 0.000 1.019 99 T CA -0.039 62.027 62.100 -0.057 0.000 1.031 99 T CB 0.651 69.455 68.868 -0.107 0.000 1.001 99 T HN 0.486 nan 8.240 nan 0.000 0.531 100 H N -0.030 119.008 119.070 -0.053 0.000 2.936 100 H HA -0.132 4.373 4.556 -0.085 0.000 0.276 100 H C 0.037 175.360 175.328 -0.008 0.000 1.216 100 H CA 1.210 57.248 56.048 -0.017 0.000 1.132 100 H CB -1.253 28.504 29.762 -0.008 0.000 1.303 100 H HN 0.869 nan 8.280 nan 0.000 0.370 101 K N 0.444 120.898 120.400 0.089 0.000 2.536 101 K HA 0.176 4.446 4.320 -0.083 0.000 0.203 101 K C 0.852 177.487 176.600 0.059 0.000 1.063 101 K CA 0.192 56.528 56.287 0.080 0.000 1.063 101 K CB 0.913 33.455 32.500 0.069 0.000 0.843 101 K HN 0.195 nan 8.250 nan 0.000 0.521 102 K N -0.004 120.419 120.400 0.037 0.000 3.391 102 K HA -0.208 4.062 4.320 -0.083 0.000 0.307 102 K C 0.735 177.372 176.600 0.062 0.000 1.304 102 K CA 0.534 56.854 56.287 0.056 0.000 0.904 102 K CB -1.782 30.752 32.500 0.057 0.000 1.293 102 K HN 0.207 nan 8.250 nan 0.000 0.470 103 I N -0.381 120.213 120.570 0.040 0.000 2.353 103 I HA -0.154 3.966 4.170 -0.083 0.000 0.248 103 I C 2.525 178.651 176.117 0.015 0.000 1.119 103 I CA 1.725 63.047 61.300 0.036 0.000 1.417 103 I CB -0.239 37.781 38.000 0.034 0.000 1.078 103 I HN 0.443 nan 8.210 nan 0.000 0.421 104 G N 0.647 109.414 108.800 -0.055 0.000 2.408 104 G HA2 -0.238 3.673 3.960 -0.083 0.000 0.217 104 G HA3 -0.238 3.673 3.960 -0.083 0.000 0.217 104 G C 1.702 176.704 174.900 0.170 0.000 1.150 104 G CA 0.445 45.474 45.100 -0.119 0.000 0.776 104 G HN 0.271 nan 8.290 nan 0.000 0.542 105 K N -0.043 120.537 120.400 0.301 0.000 2.057 105 K HA -0.105 4.165 4.320 -0.083 0.000 0.207 105 K C 2.546 179.266 176.600 0.201 0.000 1.049 105 K CA 1.722 58.212 56.287 0.339 0.000 0.931 105 K CB -0.279 32.357 32.500 0.227 0.000 0.714 105 K HN 0.268 nan 8.250 nan 0.000 0.440 106 T N 1.950 116.587 114.554 0.140 0.000 2.708 106 T HA -0.116 4.184 4.350 -0.083 0.000 0.266 106 T C 1.838 176.609 174.700 0.118 0.000 1.037 106 T CA 1.261 63.427 62.100 0.109 0.000 1.146 106 T CB -0.168 68.752 68.868 0.087 0.000 0.865 106 T HN 0.149 nan 8.240 nan 0.000 0.435 107 L N 0.320 121.615 121.223 0.119 0.000 2.013 107 L HA -0.130 4.160 4.340 -0.083 0.000 0.212 107 L C 2.473 179.438 176.870 0.158 0.000 1.073 107 L CA 1.060 55.978 54.840 0.129 0.000 0.753 107 L CB -0.568 41.553 42.059 0.105 0.000 0.890 107 L HN 0.222 nan 8.230 nan 0.000 0.432 108 L N -0.407 120.939 121.223 0.206 0.000 2.046 108 L HA -0.212 4.078 4.340 -0.083 0.000 0.208 108 L C 2.294 179.272 176.870 0.180 0.000 1.077 108 L CA 1.712 56.698 54.840 0.243 0.000 0.747 108 L CB -0.344 41.924 42.059 0.349 0.000 0.896 108 L HN 0.112 nan 8.230 nan 0.000 0.432 109 L N -0.987 120.323 121.223 0.146 0.000 2.093 109 L HA -0.132 4.158 4.340 -0.083 0.000 0.208 109 L C 2.628 179.541 176.870 0.071 0.000 1.085 109 L CA 0.870 55.769 54.840 0.098 0.000 0.755 109 L CB -0.619 41.489 42.059 0.083 0.000 0.904 109 L HN 0.295 nan 8.230 nan 0.000 0.435 110 E N 0.265 120.516 120.200 0.084 0.000 2.047 110 E HA -0.172 4.128 4.350 -0.083 0.000 0.191 110 E C 2.307 178.946 176.600 0.065 0.000 0.987 110 E CA 1.309 57.752 56.400 0.072 0.000 0.799 110 E CB -0.125 29.628 29.700 0.088 0.000 0.752 110 E HN 0.418 nan 8.360 nan 0.000 0.449 111 A N 1.521 124.394 122.820 0.089 0.000 1.892 111 A HA -0.260 4.010 4.320 -0.083 0.000 0.218 111 A C 2.047 179.647 177.584 0.026 0.000 1.188 111 A CA 1.942 54.029 52.037 0.082 0.000 0.631 111 A CB -0.598 18.477 19.000 0.123 0.000 0.822 111 A HN 0.258 nan 8.150 nan 0.000 0.447 112 E N -0.688 119.516 120.200 0.007 0.000 2.077 112 E HA -0.225 4.076 4.350 -0.083 0.000 0.193 112 E C 2.142 178.649 176.600 -0.155 0.000 0.989 112 E CA 1.432 57.754 56.400 -0.130 0.000 0.800 112 E CB -0.151 29.475 29.700 -0.123 0.000 0.746 112 E HN 0.694 nan 8.360 nan 0.000 0.452 113 K N 0.859 121.219 120.400 -0.067 0.000 2.057 113 K HA -0.120 4.150 4.320 -0.083 0.000 0.207 113 K C 1.074 177.651 176.600 -0.040 0.000 1.049 113 K CA 0.657 56.914 56.287 -0.049 0.000 0.931 113 K CB -0.081 32.413 32.500 -0.009 0.000 0.714 113 K HN -0.022 nan 8.250 nan 0.000 0.440 117 K N 1.577 121.953 120.400 -0.041 0.000 2.148 117 K HA 0.002 4.273 4.320 -0.083 0.000 0.204 117 K C 1.110 177.704 176.600 -0.011 0.000 1.050 117 K CA 1.175 57.451 56.287 -0.019 0.000 0.942 117 K CB 0.144 32.638 32.500 -0.010 0.000 0.724 117 K HN 0.081 nan 8.250 nan 0.000 0.446 118 K N -0.702 119.691 120.400 -0.011 0.000 2.487 118 K HA 0.005 4.275 4.320 -0.083 0.000 0.192 118 K C 0.674 177.274 176.600 -0.001 0.000 1.027 118 K CA 0.550 56.836 56.287 -0.001 0.000 1.054 118 K CB 0.377 32.880 32.500 0.005 0.000 0.824 118 K HN 0.409 nan 8.250 nan 0.000 0.510 119 G N 1.639 110.434 108.800 -0.008 0.000 2.148 119 G HA2 -0.238 3.672 3.960 -0.083 0.000 0.254 119 G HA3 -0.238 3.672 3.960 -0.083 0.000 0.254 119 G C -0.104 174.799 174.900 0.006 0.000 0.981 119 G CA -0.187 44.912 45.100 -0.001 0.000 0.670 119 G HN 0.128 nan 8.290 nan 0.000 0.528 120 I N 0.481 121.050 120.570 -0.002 0.000 2.371 120 I HA 0.445 4.566 4.170 -0.083 0.000 0.290 120 I C 1.159 177.289 176.117 0.021 0.000 1.028 120 I CA -0.569 60.741 61.300 0.016 0.000 1.345 120 I CB 1.472 39.483 38.000 0.018 0.000 1.407 120 I HN 0.064 nan 8.210 nan 0.000 0.501 121 L N 5.883 127.155 121.223 0.082 0.000 3.122 121 L HA 0.420 4.710 4.340 -0.083 0.000 0.274 121 L C 0.163 177.196 176.870 0.272 0.000 1.222 121 L CA 0.028 54.973 54.840 0.175 0.000 1.028 121 L CB 0.275 42.401 42.059 0.112 0.000 1.386 121 L HN 0.622 nan 8.230 nan 0.000 0.578 122 E N 0.152 120.489 120.200 0.228 0.000 2.321 122 E HA 0.297 4.597 4.350 -0.083 0.000 0.281 122 E C -1.885 174.827 176.600 0.188 0.000 0.910 122 E CA -0.477 56.019 56.400 0.160 0.000 0.770 122 E CB 2.831 32.576 29.700 0.075 0.000 1.225 122 E HN 0.040 nan 8.360 nan 0.000 0.417 123 C N 4.974 124.386 119.300 0.187 0.000 2.396 123 C HA 0.698 5.109 4.460 -0.083 0.000 0.321 123 C C -0.904 174.215 174.990 0.215 0.000 1.233 123 C CA -0.451 58.708 59.018 0.234 0.000 1.440 123 C CB 0.216 28.176 27.740 0.368 0.000 2.110 123 C HN 0.806 nan 8.230 nan 0.000 0.473 124 R N 4.568 125.175 120.500 0.178 0.000 2.778 124 R HA 0.944 5.234 4.340 -0.083 0.000 0.277 124 R C -1.368 174.987 176.300 0.092 0.000 0.977 124 R CA -0.779 55.397 56.100 0.127 0.000 0.950 124 R CB 1.251 31.596 30.300 0.074 0.000 1.165 124 R HN 0.592 nan 8.270 nan 0.000 0.474 125 L N -2.099 119.109 121.223 -0.024 0.000 2.479 125 L HA 0.579 4.869 4.340 -0.083 0.000 0.255 125 L C -1.532 175.303 176.870 -0.058 0.000 1.026 125 L CA -1.183 53.633 54.840 -0.040 0.000 0.842 125 L CB 1.297 43.148 42.059 -0.347 0.000 1.444 125 L HN 0.595 nan 8.230 nan 0.000 0.409 126 Y N 0.943 121.249 120.300 0.009 0.000 2.328 126 Y HA 0.758 5.258 4.550 -0.084 0.000 0.337 126 Y C -0.303 175.666 175.900 0.117 0.000 0.966 126 Y CA -0.812 57.335 58.100 0.079 0.000 1.136 126 Y CB 2.264 40.787 38.460 0.105 0.000 1.170 126 Y HN 0.597 nan 8.280 nan 0.000 0.470 127 V N 4.602 124.674 119.914 0.263 0.000 2.588 127 V HA 0.289 4.360 4.120 -0.083 0.000 0.304 127 V C -0.553 175.706 176.094 0.275 0.000 1.042 127 V CA -0.638 61.852 62.300 0.316 0.000 0.877 127 V CB 1.256 33.325 31.823 0.409 0.000 0.996 127 V HN 0.797 nan 8.190 nan 0.000 0.425 128 H N 6.044 125.211 119.070 0.161 0.000 3.034 128 H HA 0.085 4.593 4.556 -0.080 0.000 0.324 128 H C 1.440 176.755 175.328 -0.022 0.000 1.015 128 H CA 1.136 57.207 56.048 0.037 0.000 1.429 128 H CB 0.984 30.760 29.762 0.023 0.000 1.429 128 H HN 0.846 nan 8.280 nan 0.000 0.585 129 R N 3.112 123.398 120.500 -0.355 0.000 2.152 129 R HA -0.148 4.142 4.340 -0.083 0.000 0.232 129 R C 1.119 177.355 176.300 -0.106 0.000 1.117 129 R CA 1.588 57.466 56.100 -0.370 0.000 0.981 129 R CB -0.065 29.727 30.300 -0.847 0.000 0.870 129 R HN 0.595 nan 8.270 nan 0.000 0.451 130 Q N 0.662 120.522 119.800 0.099 0.000 2.425 130 Q HA 0.035 4.326 4.340 -0.083 0.000 0.204 130 Q C -0.069 175.920 176.000 -0.018 0.000 0.933 130 Q CA 0.044 55.869 55.803 0.037 0.000 0.939 130 Q CB 0.247 29.000 28.738 0.024 0.000 1.044 130 Q HN 0.216 nan 8.270 nan 0.000 0.513 131 N N 0.202 118.923 118.700 0.036 0.000 2.739 131 N HA 0.046 4.736 4.740 -0.083 0.000 0.266 131 N C -0.018 175.503 175.510 0.017 0.000 1.168 131 N CA 0.116 53.131 53.050 -0.058 0.000 1.055 131 N CB 0.393 38.842 38.487 -0.063 0.000 1.393 131 N HN -0.083 nan 8.380 nan 0.000 0.514 132 S N 0.783 116.472 115.700 -0.019 0.000 2.399 132 S HA -0.090 4.331 4.470 -0.083 0.000 0.231 132 S C 1.856 176.484 174.600 0.047 0.000 1.022 132 S CA 0.659 58.898 58.200 0.066 0.000 0.983 132 S CB 0.087 63.300 63.200 0.022 0.000 0.803 132 S HN 0.405 nan 8.310 nan 0.000 0.480 133 V N 1.583 121.453 119.914 -0.074 0.000 2.237 133 V HA -0.161 3.909 4.120 -0.083 0.000 0.245 133 V C 2.658 178.684 176.094 -0.112 0.000 1.046 133 V CA 2.120 64.360 62.300 -0.100 0.000 1.007 133 V CB -1.484 30.229 31.823 -0.183 0.000 0.638 133 V HN 0.567 nan 8.190 nan 0.000 0.445 134 G N -1.249 107.461 108.800 -0.150 0.000 2.421 134 G HA2 -0.306 3.604 3.960 -0.083 0.000 0.216 134 G HA3 -0.306 3.604 3.960 -0.083 0.000 0.216 134 G C 1.607 176.426 174.900 -0.135 0.000 1.171 134 G CA 0.995 45.949 45.100 -0.243 0.000 0.775 134 G HN 0.459 nan 8.290 nan 0.000 0.543 135 F N 2.748 122.696 119.950 -0.004 0.000 2.095 135 F HA -0.219 4.257 4.527 -0.085 0.000 0.298 135 F C 3.107 178.906 175.800 -0.002 0.000 1.104 135 F CA 2.359 60.444 58.000 0.141 0.000 1.232 135 F CB -0.199 38.922 39.000 0.201 0.000 0.987 135 F HN 0.276 nan 8.300 nan 0.000 0.475 136 S N 0.080 115.745 115.700 -0.059 0.000 2.382 136 S HA -0.288 4.133 4.470 -0.083 0.000 0.228 136 S C 2.050 176.216 174.600 -0.724 0.000 1.027 136 S CA 1.114 58.929 58.200 -0.642 0.000 0.991 136 S CB -1.687 61.369 63.200 -0.241 0.000 0.823 136 S HN 0.549 nan 8.310 nan 0.000 0.469 137 F N 1.695 121.328 119.950 -0.529 0.000 2.126 137 F HA -0.098 4.385 4.527 -0.073 0.000 0.299 137 F C 2.049 177.603 175.800 -0.409 0.000 1.096 137 F CA 1.334 59.041 58.000 -0.488 0.000 1.255 137 F CB -0.467 38.224 39.000 -0.515 0.000 0.997 137 F HN 0.103 nan 8.300 nan 0.000 0.479 138 Y N 0.218 120.311 120.300 -0.345 0.000 2.145 138 Y HA -0.246 4.257 4.550 -0.079 0.000 0.286 138 Y C 2.493 178.249 175.900 -0.240 0.000 1.145 138 Y CA 1.600 59.471 58.100 -0.381 0.000 1.148 138 Y CB -1.822 36.416 38.460 -0.371 0.000 0.981 138 Y HN 0.437 nan 8.280 nan 0.000 0.507 139 Y N -0.483 119.702 120.300 -0.191 0.000 2.352 139 Y HA -0.008 4.494 4.550 -0.080 0.000 0.292 139 Y C 1.790 177.600 175.900 -0.151 0.000 1.136 139 Y CA 0.885 58.867 58.100 -0.197 0.000 1.227 139 Y CB -0.681 37.583 38.460 -0.326 0.000 0.991 139 Y HN -0.122 nan 8.280 nan 0.000 0.545 140 K N 0.521 120.733 120.400 -0.312 0.000 2.439 140 K HA -0.003 4.267 4.320 -0.083 0.000 0.197 140 K C 0.402 176.881 176.600 -0.202 0.000 1.041 140 K CA 0.605 56.765 56.287 -0.211 0.000 0.970 140 K CB -0.029 32.288 32.500 -0.305 0.000 0.773 140 K HN 0.378 nan 8.250 nan 0.000 0.479 141 N N -0.064 118.499 118.700 -0.229 0.000 2.338 141 N HA 0.074 4.764 4.740 -0.083 0.000 0.251 141 N C 0.171 175.649 175.510 -0.052 0.000 1.199 141 N CA 0.476 53.428 53.050 -0.162 0.000 0.879 141 N CB 1.618 39.915 38.487 -0.317 0.000 1.159 141 N HN 0.288 nan 8.380 nan 0.000 0.514 142 G N 0.529 109.292 108.800 -0.061 0.000 2.157 142 G HA2 -0.269 3.642 3.960 -0.083 0.000 0.248 142 G HA3 -0.269 3.642 3.960 -0.083 0.000 0.248 142 G C -0.093 174.665 174.900 -0.237 0.000 0.979 142 G CA -0.310 44.695 45.100 -0.159 0.000 0.650 142 G HN 0.257 nan 8.290 nan 0.000 0.529 143 F N 0.969 120.843 119.950 -0.126 0.000 2.389 143 F HA 0.645 5.124 4.527 -0.080 0.000 0.337 143 F C 0.949 176.666 175.800 -0.138 0.000 1.112 143 F CA 0.038 57.953 58.000 -0.141 0.000 1.192 143 F CB 1.172 40.082 39.000 -0.150 0.000 1.185 143 F HN -0.104 nan 8.300 nan 0.000 0.552 144 K N 1.384 121.797 120.400 0.021 0.000 2.371 144 K HA 0.535 4.805 4.320 -0.083 0.000 0.251 144 K C -1.334 175.245 176.600 -0.034 0.000 0.934 144 K CA -0.979 55.282 56.287 -0.044 0.000 0.798 144 K CB 2.432 34.882 32.500 -0.083 0.000 1.204 144 K HN 0.252 nan 8.250 nan 0.000 0.427 145 V N 3.529 123.401 119.914 -0.069 0.000 2.521 145 V HA -0.014 4.056 4.120 -0.083 0.000 0.286 145 V C 0.803 176.873 176.094 -0.040 0.000 1.034 145 V CA 0.544 62.807 62.300 -0.062 0.000 1.045 145 V CB 0.875 32.594 31.823 -0.173 0.000 0.974 145 V HN 0.809 nan 8.190 nan 0.000 0.480 146 E N 2.256 122.447 120.200 -0.016 0.000 2.434 146 E HA 0.222 4.523 4.350 -0.083 0.000 0.207 146 E C -0.030 176.574 176.600 0.005 0.000 0.929 146 E CA 0.187 56.578 56.400 -0.015 0.000 1.001 146 E CB 0.961 30.647 29.700 -0.023 0.000 1.016 146 E HN 0.822 nan 8.360 nan 0.000 0.502 147 D N -0.490 119.929 120.400 0.032 0.000 2.725 147 D HA 0.136 4.727 4.640 -0.083 0.000 0.292 147 D C -1.262 175.108 176.300 0.116 0.000 1.288 147 D CA -0.207 53.824 54.000 0.051 0.000 0.784 147 D CB 1.244 42.051 40.800 0.011 0.000 1.308 147 D HN -0.046 nan 8.370 nan 0.000 0.429 148 T N -1.291 113.320 114.554 0.094 0.000 2.924 148 T HA 0.736 5.037 4.350 -0.083 0.000 0.291 148 T C -1.248 173.471 174.700 0.032 0.000 1.045 148 T CA -0.721 61.417 62.100 0.064 0.000 1.015 148 T CB 1.967 70.850 68.868 0.025 0.000 1.103 148 T HN 0.251 nan 8.240 nan 0.000 0.496 149 D N -0.354 120.063 120.400 0.028 0.000 2.613 149 D HA 0.516 5.107 4.640 -0.083 0.000 0.230 149 D C 0.938 177.266 176.300 0.048 0.000 1.365 149 D CA 0.990 55.041 54.000 0.085 0.000 0.976 149 D CB 0.938 41.878 40.800 0.233 0.000 1.415 149 D HN 1.088 nan 8.370 nan 0.000 0.589 150 G N 3.159 111.965 108.800 0.010 0.000 2.622 150 G HA2 -0.341 3.569 3.960 -0.083 0.000 0.307 150 G HA3 -0.341 3.569 3.960 -0.083 0.000 0.307 150 G C 1.119 175.948 174.900 -0.118 0.000 1.226 150 G CA 0.887 45.972 45.100 -0.024 0.000 0.997 150 G HN 1.167 nan 8.290 nan 0.000 0.551 151 S N 0.558 116.163 115.700 -0.159 0.000 2.607 151 S HA 0.271 4.691 4.470 -0.083 0.000 0.224 151 S C 0.322 174.598 174.600 -0.539 0.000 0.969 151 S CA 1.302 59.277 58.200 -0.376 0.000 0.927 151 S CB 0.151 63.114 63.200 -0.396 0.000 0.772 151 S HN 0.595 nan 8.310 nan 0.000 0.533 152 D N 0.716 120.947 120.400 -0.282 0.000 2.228 152 D HA 0.477 5.068 4.640 -0.083 0.000 0.247 152 D C -0.799 175.373 176.300 -0.214 0.000 0.995 152 D CA -0.614 53.273 54.000 -0.190 0.000 0.903 152 D CB 0.921 41.795 40.800 0.123 0.000 1.205 152 D HN 0.195 nan 8.370 nan 0.000 0.459 153 F N 0.690 120.634 119.950 -0.011 0.000 2.385 153 F HA 0.370 4.846 4.527 -0.084 0.000 0.336 153 F C 1.049 176.798 175.800 -0.085 0.000 1.100 153 F CA -0.609 57.390 58.000 -0.003 0.000 1.116 153 F CB 0.974 40.044 39.000 0.117 0.000 1.166 153 F HN -0.021 nan 8.300 nan 0.000 0.511 157 K N 3.028 123.235 120.400 -0.321 0.000 2.513 157 K HA 0.446 4.716 4.320 -0.083 0.000 0.251 157 K C -1.503 174.723 176.600 -0.622 0.000 0.939 157 K CA -0.659 55.200 56.287 -0.713 0.000 0.793 157 K CB 1.551 33.143 32.500 -1.514 0.000 1.241 157 K HN 0.338 nan 8.250 nan 0.000 0.431 158 K N 2.518 122.543 120.400 -0.626 0.000 2.208 158 K HA 0.415 4.686 4.320 -0.083 0.000 0.247 158 K C -1.128 175.043 176.600 -0.715 0.000 0.953 158 K CA -0.698 55.304 56.287 -0.474 0.000 0.837 158 K CB 1.166 33.525 32.500 -0.236 0.000 1.131 158 K HN 0.367 nan 8.250 nan 0.000 0.431 159 Y N 0.000 120.250 120.300 -0.083 0.000 2.660 159 Y HA 0.000 4.500 4.550 -0.084 0.000 0.201 159 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 159 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758