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 1lme_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHMYRIRVFG DPVLRKRAKP VTKFDENLKK TIERMIETMY HYDGVGLAAP DATA SEQUENCE QVGISQRFFV MDVGNGPVAV INPEILEIDP ETEVAEEGXL SFPEIFVEIE DATA SEQUENCE RSKRIKVKYQ NTRGEYVEEE LEGYAARVFQ HEFDHLNGVL IIDRISP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.292 175.328 -0.059 0.000 0.993 -1 H CA 0.000 56.017 56.048 -0.052 0.000 1.023 -1 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 0 H N 0.790 119.809 119.070 -0.086 0.000 2.790 0 H HA 0.307 4.864 4.556 0.001 0.000 0.358 0 H C 0.360 175.576 175.328 -0.187 0.000 1.103 0 H CA 0.067 56.048 56.048 -0.112 0.000 1.426 0 H CB 0.741 30.435 29.762 -0.114 0.000 1.424 0 H HN 0.419 nan 8.280 nan 0.000 0.599 1 M N 3.612 122.740 119.600 -0.785 0.000 2.241 1 M HA 0.132 4.613 4.480 0.001 0.000 0.335 1 M C -0.494 175.472 176.300 -0.556 0.000 1.122 1 M CA 0.218 55.191 55.300 -0.544 0.000 1.164 1 M CB 0.543 32.907 32.600 -0.392 0.000 1.459 1 M HN 0.601 nan 8.290 nan 0.000 0.461 2 Y N 1.144 121.362 120.300 -0.136 0.000 2.326 2 Y HA 0.244 4.795 4.550 0.001 0.000 0.333 2 Y C 0.471 176.351 175.900 -0.032 0.000 1.240 2 Y CA -0.335 57.730 58.100 -0.058 0.000 1.365 2 Y CB 0.620 39.065 38.460 -0.026 0.000 1.289 2 Y HN 0.509 nan 8.280 nan 0.000 0.548 3 R N 3.281 123.902 120.500 0.201 0.000 2.308 3 R HA 0.370 4.710 4.340 0.001 0.000 0.305 3 R C -1.154 175.163 176.300 0.028 0.000 1.053 3 R CA -0.370 55.791 56.100 0.103 0.000 0.957 3 R CB 0.241 30.600 30.300 0.099 0.000 1.022 3 R HN 0.687 nan 8.270 nan 0.000 0.461 4 I N 5.676 126.206 120.570 -0.067 0.000 2.396 4 I HA 0.145 4.316 4.170 0.001 0.000 0.289 4 I C 0.458 176.521 176.117 -0.091 0.000 1.056 4 I CA -0.536 60.684 61.300 -0.133 0.000 1.365 4 I CB 0.711 38.545 38.000 -0.278 0.000 1.407 4 I HN 0.471 nan 8.210 nan 0.000 0.509 5 R N 5.449 125.901 120.500 -0.081 0.000 2.594 5 R HA 0.300 4.640 4.340 0.001 0.000 0.272 5 R C -0.341 175.956 176.300 -0.006 0.000 1.074 5 R CA -0.424 55.651 56.100 -0.042 0.000 1.105 5 R CB 0.510 30.776 30.300 -0.057 0.000 1.008 5 R HN 0.524 nan 8.270 nan 0.000 0.472 6 V N -0.695 119.242 119.914 0.038 0.000 2.881 6 V HA 0.533 4.653 4.120 0.001 0.000 0.316 6 V C 0.355 176.581 176.094 0.220 0.000 1.070 6 V CA -1.234 61.127 62.300 0.101 0.000 0.976 6 V CB 1.124 32.989 31.823 0.069 0.000 1.038 6 V HN 0.574 nan 8.190 nan 0.000 0.446 7 F N 1.914 121.855 119.950 -0.016 0.000 2.635 7 F HA 0.376 4.903 4.527 0.000 0.000 0.379 7 F C 1.735 177.487 175.800 -0.080 0.000 1.094 7 F CA 1.321 59.241 58.000 -0.134 0.000 1.300 7 F CB 0.479 39.235 39.000 -0.408 0.000 1.035 7 F HN 1.126 nan 8.300 nan 0.000 0.581 8 G N 1.888 110.723 108.800 0.058 0.000 2.278 8 G HA2 -0.240 3.720 3.960 0.001 0.000 0.210 8 G HA3 -0.240 3.720 3.960 0.001 0.000 0.210 8 G C -0.262 174.637 174.900 -0.002 0.000 1.000 8 G CA -0.249 44.864 45.100 0.020 0.000 0.635 8 G HN 0.618 nan 8.290 nan 0.000 0.495 9 D N 2.317 122.720 120.400 0.005 0.000 2.325 9 D HA 0.344 4.984 4.640 0.001 0.000 0.251 9 D C -0.213 176.058 176.300 -0.050 0.000 1.196 9 D CA -1.250 52.740 54.000 -0.016 0.000 0.866 9 D CB 1.748 42.543 40.800 -0.009 0.000 1.101 9 D HN 0.192 nan 8.370 nan 0.000 0.476 10 P HA -0.164 nan 4.420 nan 0.000 0.223 10 P C 1.532 178.785 177.300 -0.079 0.000 1.144 10 P CA 0.314 63.373 63.100 -0.069 0.000 0.783 10 P CB 0.466 32.133 31.700 -0.055 0.000 0.771 11 V N 0.032 119.902 119.914 -0.074 0.000 2.594 11 V HA -0.173 3.948 4.120 0.001 0.000 0.253 11 V C 2.356 178.386 176.094 -0.105 0.000 1.069 11 V CA 1.338 63.586 62.300 -0.087 0.000 1.082 11 V CB -0.954 30.815 31.823 -0.089 0.000 0.680 11 V HN 0.012 nan 8.190 nan 0.000 0.469 12 L N -0.594 120.566 121.223 -0.104 0.000 2.551 12 L HA 0.053 4.393 4.340 0.001 0.000 0.228 12 L C 2.298 179.086 176.870 -0.137 0.000 1.153 12 L CA 0.531 55.304 54.840 -0.112 0.000 0.851 12 L CB -0.387 41.611 42.059 -0.103 0.000 0.959 12 L HN 0.200 nan 8.230 nan 0.000 0.451 13 R N -0.116 120.302 120.500 -0.137 0.000 2.335 13 R HA 0.191 4.532 4.340 0.001 0.000 0.210 13 R C 0.454 176.683 176.300 -0.118 0.000 0.892 13 R CA 0.105 56.119 56.100 -0.143 0.000 1.048 13 R CB 0.148 30.364 30.300 -0.141 0.000 1.067 13 R HN 0.299 nan 8.270 nan 0.000 0.524 14 K N 1.086 121.423 120.400 -0.106 0.000 2.120 14 K HA 0.169 4.489 4.320 0.001 0.000 0.245 14 K C 0.312 176.851 176.600 -0.101 0.000 1.024 14 K CA -0.383 55.848 56.287 -0.093 0.000 0.906 14 K CB 0.997 33.447 32.500 -0.083 0.000 1.051 14 K HN -0.191 nan 8.250 nan 0.000 0.491 15 R N 0.875 121.322 120.500 -0.088 0.000 2.207 15 R HA 0.236 4.576 4.340 0.001 0.000 0.334 15 R C -0.628 175.619 176.300 -0.088 0.000 1.013 15 R CA -0.289 55.754 56.100 -0.095 0.000 0.858 15 R CB 0.834 31.088 30.300 -0.077 0.000 1.094 15 R HN 0.743 nan 8.270 nan 0.000 0.457 16 A N 4.477 127.232 122.820 -0.107 0.000 2.507 16 A HA 0.114 4.435 4.320 0.001 0.000 0.235 16 A C -0.384 177.165 177.584 -0.058 0.000 1.070 16 A CA 0.187 52.165 52.037 -0.097 0.000 0.768 16 A CB 0.337 19.260 19.000 -0.128 0.000 1.011 16 A HN 0.768 nan 8.150 nan 0.000 0.502 17 K N 2.425 122.802 120.400 -0.038 0.000 2.123 17 K HA 0.457 4.777 4.320 0.001 0.000 0.259 17 K C -2.614 173.997 176.600 0.019 0.000 0.960 17 K CA -1.917 54.365 56.287 -0.008 0.000 0.872 17 K CB 1.149 33.644 32.500 -0.008 0.000 1.079 17 K HN 0.512 nan 8.250 nan 0.000 0.440 18 P HA -0.052 nan 4.420 nan 0.000 0.269 18 P C -0.325 176.994 177.300 0.031 0.000 1.217 18 P CA -0.246 62.892 63.100 0.063 0.000 0.783 18 P CB 0.497 32.249 31.700 0.087 0.000 0.898 19 V N 2.116 122.029 119.914 -0.000 0.000 2.498 19 V HA 0.160 4.280 4.120 0.001 0.000 0.279 19 V C 1.666 177.644 176.094 -0.193 0.000 1.048 19 V CA 0.722 62.922 62.300 -0.167 0.000 0.967 19 V CB 0.667 32.260 31.823 -0.383 0.000 0.988 19 V HN 0.834 nan 8.190 nan 0.000 0.473 20 T N 1.000 115.440 114.554 -0.190 0.000 2.964 20 T HA 0.255 4.605 4.350 0.001 0.000 0.249 20 T C 0.528 175.187 174.700 -0.068 0.000 1.000 20 T CA -0.170 61.903 62.100 -0.045 0.000 0.992 20 T CB 0.207 69.082 68.868 0.012 0.000 1.087 20 T HN 0.440 nan 8.240 nan 0.000 0.489 21 K N 1.336 121.607 120.400 -0.214 0.000 2.263 21 K HA 0.455 4.775 4.320 0.001 0.000 0.272 21 K C -1.538 174.868 176.600 -0.323 0.000 1.033 21 K CA -0.588 55.616 56.287 -0.139 0.000 0.884 21 K CB 0.847 33.290 32.500 -0.095 0.000 1.107 21 K HN 0.181 nan 8.250 nan 0.000 0.460 22 F N 3.655 123.565 119.950 -0.068 0.000 2.344 22 F HA 0.112 4.639 4.527 0.001 0.000 0.344 22 F C 0.269 176.028 175.800 -0.070 0.000 1.140 22 F CA -0.872 57.075 58.000 -0.089 0.000 1.256 22 F CB 0.136 39.082 39.000 -0.090 0.000 1.573 22 F HN 0.520 nan 8.300 nan 0.000 0.547 23 D N -1.183 119.221 120.400 0.006 0.000 2.621 23 D HA 0.227 4.867 4.640 0.001 0.000 0.255 23 D C 0.932 177.223 176.300 -0.015 0.000 1.122 23 D CA -0.673 53.331 54.000 0.006 0.000 1.096 23 D CB 0.591 41.384 40.800 -0.011 0.000 1.282 23 D HN -0.029 nan 8.370 nan 0.000 0.619 24 E N -0.343 119.852 120.200 -0.009 0.000 2.265 24 E HA -0.172 4.178 4.350 0.001 0.000 0.196 24 E C 1.254 177.836 176.600 -0.030 0.000 0.996 24 E CA 0.502 56.895 56.400 -0.011 0.000 0.832 24 E CB -0.219 29.480 29.700 -0.002 0.000 0.756 24 E HN 0.457 nan 8.360 nan 0.000 0.491 25 N N 0.873 119.549 118.700 -0.040 0.000 2.188 25 N HA -0.129 4.611 4.740 0.001 0.000 0.184 25 N C 1.899 177.365 175.510 -0.074 0.000 1.018 25 N CA 0.487 53.509 53.050 -0.048 0.000 0.858 25 N CB 0.017 38.479 38.487 -0.042 0.000 0.989 25 N HN 0.140 nan 8.380 nan 0.000 0.426 26 L N 1.874 123.024 121.223 -0.121 0.000 2.027 26 L HA -0.082 4.258 4.340 0.001 0.000 0.206 26 L C 2.292 179.066 176.870 -0.161 0.000 1.074 26 L CA 1.779 56.486 54.840 -0.221 0.000 0.745 26 L CB -0.822 41.043 42.059 -0.323 0.000 0.898 26 L HN -0.079 nan 8.230 nan 0.000 0.433 27 K N 0.076 120.422 120.400 -0.089 0.000 2.032 27 K HA -0.235 4.085 4.320 0.001 0.000 0.209 27 K C 2.177 178.768 176.600 -0.015 0.000 1.048 27 K CA 1.714 57.977 56.287 -0.040 0.000 0.927 27 K CB -0.280 32.217 32.500 -0.006 0.000 0.712 27 K HN 0.098 nan 8.250 nan 0.000 0.441 28 K N -0.334 120.048 120.400 -0.030 0.000 2.097 28 K HA -0.010 4.310 4.320 0.001 0.000 0.205 28 K C 1.969 178.538 176.600 -0.051 0.000 1.050 28 K CA 1.805 58.050 56.287 -0.069 0.000 0.938 28 K CB -0.633 31.790 32.500 -0.128 0.000 0.718 28 K HN 0.258 nan 8.250 nan 0.000 0.442 29 T N 1.313 115.872 114.554 0.008 0.000 2.746 29 T HA -0.086 4.264 4.350 0.001 0.000 0.267 29 T C 1.629 176.442 174.700 0.188 0.000 1.039 29 T CA 1.084 63.274 62.100 0.151 0.000 1.142 29 T CB -0.109 68.841 68.868 0.137 0.000 0.866 29 T HN 0.028 nan 8.240 nan 0.000 0.444 30 I N 1.607 122.219 120.570 0.069 0.000 2.226 30 I HA -0.115 4.056 4.170 0.001 0.000 0.245 30 I C 2.395 178.571 176.117 0.099 0.000 1.100 30 I CA 1.466 62.813 61.300 0.077 0.000 1.374 30 I CB -1.073 36.918 38.000 -0.015 0.000 1.057 30 I HN 0.431 nan 8.210 nan 0.000 0.413 31 E N 0.278 120.536 120.200 0.097 0.000 2.051 31 E HA -0.200 4.150 4.350 0.001 0.000 0.192 31 E C 2.310 179.007 176.600 0.162 0.000 0.991 31 E CA 0.921 57.407 56.400 0.143 0.000 0.799 31 E CB -0.138 29.710 29.700 0.248 0.000 0.748 31 E HN 0.426 nan 8.360 nan 0.000 0.449 32 R N 0.129 120.708 120.500 0.131 0.000 2.120 32 R HA -0.061 4.280 4.340 0.001 0.000 0.234 32 R C 2.292 178.701 176.300 0.183 0.000 1.123 32 R CA 1.111 57.251 56.100 0.067 0.000 0.975 32 R CB -0.215 29.955 30.300 -0.216 0.000 0.866 32 R HN 0.263 nan 8.270 nan 0.000 0.446 33 M N 0.013 119.776 119.600 0.273 0.000 2.200 33 M HA -0.102 4.378 4.480 0.001 0.000 0.265 33 M C 2.204 178.557 176.300 0.088 0.000 1.066 33 M CA 1.444 56.885 55.300 0.234 0.000 1.127 33 M CB -0.102 32.614 32.600 0.194 0.000 1.379 33 M HN 0.083 nan 8.290 nan 0.000 0.420 34 I N -0.098 120.484 120.570 0.020 0.000 2.179 34 I HA -0.293 3.877 4.170 0.001 0.000 0.242 34 I C 2.520 178.549 176.117 -0.146 0.000 1.088 34 I CA 1.400 62.602 61.300 -0.164 0.000 1.357 34 I CB -0.448 37.459 38.000 -0.155 0.000 1.051 34 I HN 0.380 nan 8.210 nan 0.000 0.409 35 E N 0.495 120.713 120.200 0.029 0.000 2.085 35 E HA -0.236 4.115 4.350 0.001 0.000 0.194 35 E C 2.026 178.719 176.600 0.155 0.000 0.994 35 E CA 1.997 58.462 56.400 0.108 0.000 0.801 35 E CB 0.067 29.822 29.700 0.091 0.000 0.743 35 E HN 0.421 nan 8.360 nan 0.000 0.453 36 T N 1.207 115.854 114.554 0.155 0.000 2.770 36 T HA -0.147 4.203 4.350 0.001 0.000 0.263 36 T C 1.813 176.718 174.700 0.341 0.000 1.039 36 T CA 1.374 63.635 62.100 0.268 0.000 1.142 36 T CB -0.225 68.806 68.868 0.271 0.000 0.868 36 T HN 0.269 nan 8.240 nan 0.000 0.435 37 M N -0.031 119.674 119.600 0.175 0.000 2.080 37 M HA -0.168 4.312 4.480 0.001 0.000 0.260 37 M C 1.857 178.310 176.300 0.255 0.000 1.068 37 M CA 1.823 57.211 55.300 0.146 0.000 1.109 37 M CB -0.243 32.344 32.600 -0.021 0.000 1.342 37 M HN 0.195 nan 8.290 nan 0.000 0.405 38 Y N -0.548 119.847 120.300 0.158 0.000 2.200 38 Y HA -0.217 4.334 4.550 0.000 0.000 0.290 38 Y C 2.493 178.440 175.900 0.079 0.000 1.137 38 Y CA 1.724 59.890 58.100 0.110 0.000 1.163 38 Y CB -1.577 36.935 38.460 0.088 0.000 0.988 38 Y HN 0.510 nan 8.280 nan 0.000 0.518 39 H N -1.040 118.132 119.070 0.170 0.000 2.390 39 H HA -0.220 4.336 4.556 0.001 0.000 0.298 39 H C 0.751 175.959 175.328 -0.200 0.000 1.106 39 H CA 2.001 58.010 56.048 -0.064 0.000 1.297 39 H CB -0.485 29.166 29.762 -0.184 0.000 1.375 39 H HN 0.312 nan 8.280 nan 0.000 0.509 40 Y N 0.812 121.135 120.300 0.038 0.000 2.583 40 Y HA 0.132 4.682 4.550 0.000 0.000 0.294 40 Y C 0.239 176.150 175.900 0.018 0.000 1.170 40 Y CA -0.012 58.080 58.100 -0.014 0.000 1.265 40 Y CB 0.156 38.649 38.460 0.054 0.000 1.119 40 Y HN 0.184 nan 8.280 nan 0.000 0.522 41 D N 0.246 120.724 120.400 0.129 0.000 2.701 41 D HA -0.165 4.475 4.640 0.001 0.000 0.235 41 D C 0.692 177.093 176.300 0.168 0.000 1.155 41 D CA 1.172 55.247 54.000 0.126 0.000 0.649 41 D CB -0.841 39.996 40.800 0.061 0.000 1.050 41 D HN 0.556 nan 8.370 nan 0.000 0.425 42 G N -0.747 108.178 108.800 0.209 0.000 2.531 42 G HA2 0.534 4.494 3.960 0.001 0.000 0.313 42 G HA3 0.534 4.494 3.960 0.001 0.000 0.313 42 G C 1.178 176.181 174.900 0.171 0.000 1.238 42 G CA -0.023 45.172 45.100 0.159 0.000 0.994 42 G HN 0.383 nan 8.290 nan 0.000 0.493 43 V N -3.420 116.559 119.914 0.109 0.000 3.502 43 V HA 0.661 4.781 4.120 0.001 0.000 0.288 43 V C 0.651 176.766 176.094 0.035 0.000 1.461 43 V CA 0.649 63.019 62.300 0.117 0.000 1.029 43 V CB 0.166 32.077 31.823 0.146 0.000 0.843 43 V HN 1.187 nan 8.190 nan 0.000 0.438 44 G N 0.433 109.224 108.800 -0.015 0.000 2.742 44 G HA2 0.660 4.620 3.960 0.001 0.000 0.296 44 G HA3 0.660 4.620 3.960 0.001 0.000 0.296 44 G C -2.296 172.583 174.900 -0.035 0.000 1.436 44 G CA -0.608 44.464 45.100 -0.048 0.000 0.928 44 G HN 0.524 nan 8.290 nan 0.000 0.520 45 L N 1.169 122.382 121.223 -0.016 0.000 2.614 45 L HA 0.815 5.156 4.340 0.001 0.000 0.264 45 L C -0.270 176.573 176.870 -0.046 0.000 0.940 45 L CA -0.436 54.373 54.840 -0.052 0.000 0.903 45 L CB 1.536 43.580 42.059 -0.025 0.000 1.306 45 L HN 1.130 nan 8.230 nan 0.000 0.410 46 A N 3.381 126.098 122.820 -0.171 0.000 2.306 46 A HA 0.814 5.134 4.320 0.001 0.000 0.330 46 A C 1.176 178.557 177.584 -0.338 0.000 1.146 46 A CA -0.010 51.928 52.037 -0.165 0.000 0.827 46 A CB 1.290 20.181 19.000 -0.181 0.000 1.178 46 A HN 1.357 nan 8.150 nan 0.000 0.490 47 A N 1.832 124.340 122.820 -0.520 0.000 1.903 47 A HA -0.096 4.224 4.320 0.001 0.000 0.219 47 A C -0.420 176.867 177.584 -0.496 0.000 1.191 47 A CA 2.442 54.029 52.037 -0.749 0.000 0.638 47 A CB -1.799 16.357 19.000 -1.408 0.000 0.823 47 A HN 0.600 nan 8.150 nan 0.000 0.451 48 P HA -0.146 nan 4.420 nan 0.000 0.221 48 P C 1.226 178.353 177.300 -0.289 0.000 1.145 48 P CA 1.276 64.197 63.100 -0.297 0.000 0.795 48 P CB -0.120 31.441 31.700 -0.232 0.000 0.775 49 Q N -0.731 118.859 119.800 -0.351 0.000 2.369 49 Q HA -0.028 4.312 4.340 0.001 0.000 0.206 49 Q C 1.057 176.906 176.000 -0.252 0.000 0.963 49 Q CA 0.961 56.582 55.803 -0.303 0.000 0.894 49 Q CB -0.097 28.427 28.738 -0.357 0.000 0.965 49 Q HN 0.249 nan 8.270 nan 0.000 0.475 50 V N -4.602 115.118 119.914 -0.324 0.000 2.940 50 V HA 0.555 4.675 4.120 0.001 0.000 0.366 50 V C 0.765 176.664 176.094 -0.326 0.000 1.353 50 V CA 0.174 62.254 62.300 -0.366 0.000 1.232 50 V CB -0.027 31.347 31.823 -0.748 0.000 1.278 50 V HN 0.268 nan 8.190 nan 0.000 0.546 51 G N 1.272 109.935 108.800 -0.229 0.000 2.168 51 G HA2 -0.264 3.696 3.960 0.001 0.000 0.263 51 G HA3 -0.264 3.696 3.960 0.001 0.000 0.263 51 G C 0.000 174.798 174.900 -0.171 0.000 0.977 51 G CA 0.551 45.553 45.100 -0.163 0.000 0.659 51 G HN 0.663 nan 8.290 nan 0.000 0.533 52 I N 1.699 122.121 120.570 -0.246 0.000 2.306 52 I HA 0.308 4.479 4.170 0.001 0.000 0.288 52 I C 1.023 176.997 176.117 -0.237 0.000 1.036 52 I CA -0.189 60.981 61.300 -0.217 0.000 1.221 52 I CB 1.708 39.558 38.000 -0.250 0.000 1.385 52 I HN 0.080 nan 8.210 nan 0.000 0.472 53 S N 6.400 122.008 115.700 -0.154 0.000 3.456 53 S HA 0.196 4.666 4.470 0.001 0.000 0.229 53 S C 0.091 174.618 174.600 -0.122 0.000 1.416 53 S CA -0.192 57.922 58.200 -0.143 0.000 1.197 53 S CB -0.526 62.614 63.200 -0.100 0.000 1.201 53 S HN 0.563 nan 8.310 nan 0.000 0.479 54 Q N 0.670 120.367 119.800 -0.172 0.000 2.416 54 Q HA 0.427 4.768 4.340 0.001 0.000 0.279 54 Q C -0.501 175.418 176.000 -0.135 0.000 1.101 54 Q CA -0.927 54.830 55.803 -0.077 0.000 0.830 54 Q CB 1.543 30.344 28.738 0.105 0.000 1.402 54 Q HN 0.285 nan 8.270 nan 0.000 0.445 55 R N 1.832 122.350 120.500 0.029 0.000 3.268 55 R HA 0.255 4.595 4.340 0.001 0.000 0.217 55 R C -1.011 175.399 176.300 0.183 0.000 1.568 55 R CA 0.088 56.217 56.100 0.049 0.000 1.322 55 R CB -0.728 29.614 30.300 0.071 0.000 1.280 55 R HN 0.345 nan 8.270 nan 0.000 0.667 56 F N -0.511 119.415 119.950 -0.040 0.000 2.713 56 F HA 0.687 5.215 4.527 0.000 0.000 0.311 56 F C -1.310 174.481 175.800 -0.016 0.000 1.141 56 F CA -2.006 55.919 58.000 -0.124 0.000 0.939 56 F CB 1.074 39.982 39.000 -0.153 0.000 1.325 56 F HN 0.048 nan 8.300 nan 0.000 0.453 57 F N 0.090 120.092 119.950 0.086 0.000 2.779 57 F HA 0.863 5.390 4.527 0.000 0.000 0.316 57 F C -1.567 174.236 175.800 0.006 0.000 1.164 57 F CA -1.393 56.584 58.000 -0.038 0.000 0.924 57 F CB 1.119 40.036 39.000 -0.139 0.000 1.348 57 F HN 0.713 nan 8.300 nan 0.000 0.467 58 V N 0.458 120.537 119.914 0.277 0.000 2.914 58 V HA 0.921 5.041 4.120 0.001 0.000 0.314 58 V C -0.658 175.562 176.094 0.209 0.000 1.084 58 V CA -0.868 61.519 62.300 0.146 0.000 0.963 58 V CB 1.701 33.556 31.823 0.054 0.000 1.025 58 V HN 1.306 nan 8.190 nan 0.000 0.432 59 M N 1.036 120.724 119.600 0.147 0.000 2.578 59 M HA 0.767 5.247 4.480 0.001 0.000 0.276 59 M C -2.165 174.202 176.300 0.111 0.000 1.245 59 M CA -0.424 54.948 55.300 0.121 0.000 0.871 59 M CB 2.674 35.370 32.600 0.161 0.000 1.722 59 M HN 0.686 nan 8.290 nan 0.000 0.473 60 D N 2.047 122.527 120.400 0.133 0.000 2.479 60 D HA 0.366 5.006 4.640 0.001 0.000 0.246 60 D C -0.250 176.176 176.300 0.210 0.000 1.336 60 D CA -0.396 53.722 54.000 0.197 0.000 0.967 60 D CB 2.268 43.256 40.800 0.313 0.000 1.275 60 D HN 0.682 nan 8.370 nan 0.000 0.577 61 V N 1.937 121.974 119.914 0.205 0.000 3.421 61 V HA 0.619 4.740 4.120 0.001 0.000 0.316 61 V C 1.182 177.469 176.094 0.322 0.000 1.347 61 V CA 0.698 63.171 62.300 0.288 0.000 1.183 61 V CB 0.095 32.035 31.823 0.195 0.000 1.092 61 V HN 0.735 nan 8.190 nan 0.000 0.433 62 G N 1.129 110.067 108.800 0.230 0.000 2.336 62 G HA2 -0.218 3.742 3.960 0.001 0.000 0.194 62 G HA3 -0.218 3.742 3.960 0.001 0.000 0.194 62 G C 0.433 175.408 174.900 0.126 0.000 0.999 62 G CA 0.191 45.387 45.100 0.159 0.000 0.669 62 G HN 0.483 nan 8.290 nan 0.000 0.482 63 N N 1.439 120.223 118.700 0.140 0.000 2.205 63 N HA 0.456 5.196 4.740 0.001 0.000 0.201 63 N C 0.965 176.552 175.510 0.127 0.000 1.128 63 N CA 1.222 54.343 53.050 0.117 0.000 0.867 63 N CB 1.523 40.078 38.487 0.113 0.000 0.996 63 N HN 1.579 nan 8.380 nan 0.000 0.503 64 G N 1.792 110.690 108.800 0.163 0.000 2.459 64 G HA2 -0.100 3.860 3.960 0.001 0.000 0.685 64 G HA3 -0.100 3.860 3.960 0.001 0.000 0.685 64 G C -3.275 171.748 174.900 0.205 0.000 1.303 64 G CA -1.114 44.102 45.100 0.194 0.000 0.907 64 G HN -0.102 nan 8.290 nan 0.000 0.632 65 P HA 0.444 nan 4.420 nan 0.000 0.271 65 P C -0.297 177.060 177.300 0.094 0.000 1.216 65 P CA -0.032 63.134 63.100 0.111 0.000 0.771 65 P CB 1.480 33.190 31.700 0.016 0.000 0.864 66 V N 2.980 122.942 119.914 0.080 0.000 2.487 66 V HA 0.525 4.646 4.120 0.001 0.000 0.298 66 V C 0.392 176.487 176.094 0.001 0.000 1.028 66 V CA -0.911 61.431 62.300 0.069 0.000 0.860 66 V CB 1.550 33.430 31.823 0.095 0.000 0.991 66 V HN 0.710 nan 8.190 nan 0.000 0.427 67 A N 4.850 127.664 122.820 -0.009 0.000 2.276 67 A HA 0.758 5.078 4.320 0.001 0.000 0.300 67 A C -0.534 176.941 177.584 -0.182 0.000 1.235 67 A CA -0.374 51.623 52.037 -0.065 0.000 0.867 67 A CB 0.809 19.801 19.000 -0.014 0.000 1.137 67 A HN 0.714 nan 8.150 nan 0.000 0.527 68 V N 4.968 124.624 119.914 -0.430 0.000 2.350 68 V HA 0.367 4.487 4.120 0.001 0.000 0.285 68 V C -0.381 175.475 176.094 -0.396 0.000 1.014 68 V CA -0.063 61.825 62.300 -0.686 0.000 0.831 68 V CB 0.913 31.844 31.823 -1.485 0.000 1.000 68 V HN 0.752 nan 8.190 nan 0.000 0.433 69 I N 4.533 125.073 120.570 -0.049 0.000 2.404 69 I HA 0.498 4.668 4.170 0.001 0.000 0.293 69 I C 0.215 176.439 176.117 0.178 0.000 0.992 69 I CA -0.670 60.669 61.300 0.065 0.000 1.149 69 I CB 1.625 39.677 38.000 0.087 0.000 1.315 69 I HN 0.585 nan 8.210 nan 0.000 0.446 70 N N 3.417 122.228 118.700 0.184 0.000 2.714 70 N HA -0.119 4.621 4.740 0.001 0.000 0.253 70 N C -2.376 173.326 175.510 0.320 0.000 1.024 70 N CA 0.270 53.464 53.050 0.239 0.000 0.726 70 N CB -1.288 37.351 38.487 0.252 0.000 0.908 70 N HN 0.424 nan 8.380 nan 0.000 0.542 71 P HA 0.181 nan 4.420 nan 0.000 0.272 71 P C -0.266 177.361 177.300 0.544 0.000 1.230 71 P CA 0.467 63.876 63.100 0.516 0.000 0.788 71 P CB 1.066 33.123 31.700 0.596 0.000 0.949 72 E N 0.958 121.403 120.200 0.408 0.000 2.292 72 E HA 0.459 4.809 4.350 0.001 0.000 0.272 72 E C -0.695 175.932 176.600 0.045 0.000 0.881 72 E CA -0.728 55.819 56.400 0.245 0.000 0.754 72 E CB 1.990 31.809 29.700 0.198 0.000 1.201 72 E HN 0.386 nan 8.360 nan 0.000 0.425 73 I N 4.667 125.145 120.570 -0.153 0.000 2.307 73 I HA 0.125 4.295 4.170 0.001 0.000 0.289 73 I C 1.080 177.140 176.117 -0.094 0.000 1.021 73 I CA -0.136 61.036 61.300 -0.214 0.000 1.224 73 I CB 0.687 38.450 38.000 -0.394 0.000 1.376 73 I HN 0.532 nan 8.210 nan 0.000 0.470 74 L N 5.016 126.197 121.223 -0.069 0.000 2.095 74 L HA 0.121 4.461 4.340 0.001 0.000 0.204 74 L C 0.511 177.356 176.870 -0.042 0.000 1.080 74 L CA 1.079 55.895 54.840 -0.040 0.000 0.759 74 L CB -0.138 41.900 42.059 -0.036 0.000 0.914 74 L HN 0.601 nan 8.230 nan 0.000 0.439 75 E N -0.315 119.850 120.200 -0.059 0.000 2.340 75 E HA 0.600 4.950 4.350 0.001 0.000 0.273 75 E C -1.170 175.398 176.600 -0.053 0.000 0.891 75 E CA -0.493 55.879 56.400 -0.046 0.000 0.757 75 E CB 3.074 32.750 29.700 -0.040 0.000 1.231 75 E HN -0.007 nan 8.360 nan 0.000 0.439 76 I N 1.433 121.982 120.570 -0.035 0.000 2.478 76 I HA 0.204 4.374 4.170 0.001 0.000 0.287 76 I C -0.659 175.448 176.117 -0.017 0.000 1.042 76 I CA -0.786 60.497 61.300 -0.029 0.000 1.067 76 I CB 1.776 39.763 38.000 -0.022 0.000 1.233 76 I HN 0.428 nan 8.210 nan 0.000 0.431 77 D N 8.284 128.675 120.400 -0.015 0.000 2.345 77 D HA 0.155 4.796 4.640 0.001 0.000 0.247 77 D C -1.526 174.774 176.300 -0.000 0.000 1.108 77 D CA -1.393 52.602 54.000 -0.007 0.000 0.894 77 D CB 2.102 42.899 40.800 -0.005 0.000 1.203 77 D HN 0.297 nan 8.370 nan 0.000 0.430 78 P HA -0.033 nan 4.420 nan 0.000 0.229 78 P C -0.232 177.073 177.300 0.008 0.000 1.160 78 P CA 0.499 63.602 63.100 0.005 0.000 0.777 78 P CB 0.417 32.120 31.700 0.004 0.000 0.814 79 E N 1.010 121.215 120.200 0.009 0.000 2.324 79 E HA 0.184 4.535 4.350 0.001 0.000 0.271 79 E C 0.568 177.178 176.600 0.017 0.000 1.028 79 E CA 0.198 56.606 56.400 0.013 0.000 0.890 79 E CB 0.414 30.122 29.700 0.013 0.000 1.004 79 E HN 0.235 nan 8.360 nan 0.000 0.431 80 T N 0.279 114.845 114.554 0.020 0.000 2.927 80 T HA 0.582 4.932 4.350 0.001 0.000 0.286 80 T C -0.353 174.365 174.700 0.031 0.000 1.040 80 T CA -0.975 61.140 62.100 0.026 0.000 1.010 80 T CB 2.182 71.064 68.868 0.024 0.000 1.177 80 T HN 0.441 nan 8.240 nan 0.000 0.546 81 E N -0.132 120.091 120.200 0.038 0.000 2.372 81 E HA 0.552 4.902 4.350 0.001 0.000 0.279 81 E C -1.859 174.771 176.600 0.051 0.000 0.946 81 E CA -0.850 55.576 56.400 0.044 0.000 0.769 81 E CB 2.723 32.454 29.700 0.052 0.000 1.230 81 E HN 0.545 nan 8.360 nan 0.000 0.442 82 V N 1.699 121.643 119.914 0.051 0.000 2.547 82 V HA 0.900 5.021 4.120 0.001 0.000 0.299 82 V C -0.240 175.895 176.094 0.069 0.000 1.040 82 V CA -0.123 62.211 62.300 0.057 0.000 0.913 82 V CB 1.236 33.088 31.823 0.048 0.000 0.992 82 V HN 0.790 nan 8.190 nan 0.000 0.449 83 A N 3.432 126.304 122.820 0.086 0.000 2.599 83 A HA 0.690 5.010 4.320 0.001 0.000 0.290 83 A C -0.908 176.752 177.584 0.127 0.000 1.101 83 A CA -0.765 51.334 52.037 0.103 0.000 0.674 83 A CB 1.235 20.309 19.000 0.124 0.000 1.277 83 A HN 0.699 nan 8.150 nan 0.000 0.419 84 E N 0.738 121.025 120.200 0.146 0.000 2.338 84 E HA 0.403 4.753 4.350 0.001 0.000 0.272 84 E C -0.832 175.930 176.600 0.271 0.000 1.029 84 E CA 0.045 56.569 56.400 0.207 0.000 0.872 84 E CB 0.973 30.793 29.700 0.200 0.000 1.015 84 E HN 0.516 nan 8.360 nan 0.000 0.417 85 E N 0.745 121.118 120.200 0.288 0.000 2.292 85 E HA 0.451 4.801 4.350 0.001 0.000 0.272 85 E C -0.568 176.104 176.600 0.120 0.000 0.881 85 E CA -0.658 55.892 56.400 0.250 0.000 0.754 85 E CB 2.148 31.998 29.700 0.250 0.000 1.201 85 E HN 0.558 nan 8.360 nan 0.000 0.425 89 S N 0.134 115.793 115.700 -0.068 0.000 2.607 89 S HA 0.167 4.637 4.470 0.001 0.000 0.224 89 S C 0.302 174.749 174.600 -0.254 0.000 0.969 89 S CA 0.572 58.736 58.200 -0.060 0.000 0.927 89 S CB -0.014 63.282 63.200 0.160 0.000 0.772 89 S HN 0.330 nan 8.310 nan 0.000 0.533 90 F N 2.646 122.217 119.950 -0.633 0.000 2.766 90 F HA 0.245 4.773 4.527 0.000 0.000 0.355 90 F C -2.587 172.940 175.800 -0.456 0.000 1.434 90 F CA -2.237 55.272 58.000 -0.818 0.000 1.139 90 F CB 1.100 39.138 39.000 -1.603 0.000 1.816 90 F HN -0.045 nan 8.300 nan 0.000 0.600 91 P HA -0.078 nan 4.420 nan 0.000 0.263 91 P C -0.058 177.064 177.300 -0.297 0.000 1.168 91 P CA 1.063 64.003 63.100 -0.266 0.000 0.759 91 P CB 0.840 32.441 31.700 -0.165 0.000 0.782 92 E N -1.175 118.928 120.200 -0.162 0.000 3.916 92 E HA -0.224 4.126 4.350 0.001 0.000 0.331 92 E C -0.141 176.457 176.600 -0.003 0.000 0.729 92 E CA 0.591 57.000 56.400 0.015 0.000 1.222 92 E CB -1.309 28.375 29.700 -0.026 0.000 1.633 92 E HN 0.346 nan 8.360 nan 0.000 0.437 93 I N 0.939 121.321 120.570 -0.312 0.000 2.336 93 I HA 0.345 4.515 4.170 0.001 0.000 0.292 93 I C -0.276 175.631 176.117 -0.350 0.000 0.991 93 I CA 0.068 61.242 61.300 -0.210 0.000 1.227 93 I CB 0.558 38.367 38.000 -0.319 0.000 1.366 93 I HN -0.086 nan 8.210 nan 0.000 0.466 94 F N 5.830 125.800 119.950 0.034 0.000 2.520 94 F HA 0.704 5.231 4.527 0.001 0.000 0.322 94 F C -0.057 175.791 175.800 0.080 0.000 1.103 94 F CA -0.995 57.044 58.000 0.065 0.000 0.926 94 F CB 1.984 41.011 39.000 0.044 0.000 1.154 94 F HN 0.144 nan 8.300 nan 0.000 0.453 95 V N 2.874 122.918 119.914 0.216 0.000 2.709 95 V HA 0.489 4.609 4.120 0.001 0.000 0.308 95 V C -0.733 175.450 176.094 0.148 0.000 1.062 95 V CA -0.521 61.875 62.300 0.160 0.000 0.901 95 V CB 1.960 33.858 31.823 0.124 0.000 1.003 95 V HN 0.799 nan 8.190 nan 0.000 0.425 96 E N 5.998 126.268 120.200 0.118 0.000 2.290 96 E HA 0.469 4.819 4.350 0.001 0.000 0.277 96 E C -0.853 175.795 176.600 0.080 0.000 1.035 96 E CA 0.023 56.483 56.400 0.100 0.000 0.873 96 E CB 1.251 30.998 29.700 0.079 0.000 1.029 96 E HN 0.594 nan 8.360 nan 0.000 0.419 97 I N 2.361 122.980 120.570 0.081 0.000 2.582 97 I HA 0.167 4.337 4.170 0.001 0.000 0.292 97 I C -0.095 176.057 176.117 0.057 0.000 1.066 97 I CA -0.729 60.607 61.300 0.061 0.000 1.053 97 I CB 2.097 40.133 38.000 0.060 0.000 1.241 97 I HN 0.481 nan 8.210 nan 0.000 0.421 98 E N 6.815 127.040 120.200 0.042 0.000 2.229 98 E HA 0.367 4.717 4.350 0.001 0.000 0.283 98 E C -1.028 175.595 176.600 0.038 0.000 1.030 98 E CA -0.569 55.855 56.400 0.039 0.000 0.836 98 E CB 0.863 30.581 29.700 0.030 0.000 1.068 98 E HN 0.414 nan 8.360 nan 0.000 0.401 99 R N 2.410 122.937 120.500 0.044 0.000 2.795 99 R HA 0.243 4.584 4.340 0.001 0.000 0.275 99 R C -0.627 175.696 176.300 0.038 0.000 0.981 99 R CA -0.862 55.264 56.100 0.044 0.000 0.917 99 R CB 1.871 32.205 30.300 0.057 0.000 1.202 99 R HN 0.584 nan 8.270 nan 0.000 0.469 100 S N 0.635 116.353 115.700 0.031 0.000 2.560 100 S HA 0.036 4.507 4.470 0.001 0.000 0.284 100 S C 0.950 175.566 174.600 0.027 0.000 1.327 100 S CA 0.076 58.289 58.200 0.023 0.000 1.055 100 S CB 0.580 63.786 63.200 0.011 0.000 0.868 100 S HN 0.496 nan 8.310 nan 0.000 0.506 101 K N 1.836 122.251 120.400 0.025 0.000 2.228 101 K HA 0.092 4.412 4.320 0.001 0.000 0.202 101 K C 0.938 177.551 176.600 0.021 0.000 1.051 101 K CA 0.593 56.898 56.287 0.030 0.000 0.960 101 K CB 0.141 32.659 32.500 0.029 0.000 0.743 101 K HN 0.538 nan 8.250 nan 0.000 0.458 102 R N 1.096 121.600 120.500 0.006 0.000 2.604 102 R HA 0.350 4.690 4.340 0.001 0.000 0.281 102 R C -1.580 174.702 176.300 -0.030 0.000 1.020 102 R CA -0.505 55.590 56.100 -0.009 0.000 0.899 102 R CB 1.150 31.447 30.300 -0.005 0.000 1.205 102 R HN 0.082 nan 8.270 nan 0.000 0.450 103 I N -0.572 119.963 120.570 -0.058 0.000 2.994 103 I HA 0.576 4.746 4.170 0.001 0.000 0.306 103 I C -1.675 174.371 176.117 -0.118 0.000 1.195 103 I CA -1.179 60.066 61.300 -0.093 0.000 1.001 103 I CB 2.534 40.456 38.000 -0.130 0.000 1.244 103 I HN 0.544 nan 8.210 nan 0.000 0.437 104 K N 3.729 124.058 120.400 -0.119 0.000 2.323 104 K HA 0.724 5.045 4.320 0.001 0.000 0.259 104 K C -1.079 175.432 176.600 -0.148 0.000 0.947 104 K CA -0.612 55.608 56.287 -0.112 0.000 0.819 104 K CB 1.978 34.435 32.500 -0.072 0.000 1.109 104 K HN 0.699 nan 8.250 nan 0.000 0.429 105 V N 0.158 119.970 119.914 -0.169 0.000 3.113 105 V HA 0.718 4.839 4.120 0.001 0.000 0.316 105 V C -1.297 174.798 176.094 0.001 0.000 1.125 105 V CA -0.912 61.297 62.300 -0.151 0.000 1.026 105 V CB 1.787 33.331 31.823 -0.465 0.000 1.080 105 V HN 0.876 nan 8.190 nan 0.000 0.444 106 K N 1.274 121.757 120.400 0.139 0.000 2.525 106 K HA 0.693 5.013 4.320 0.001 0.000 0.254 106 K C -1.893 174.924 176.600 0.362 0.000 0.934 106 K CA -0.601 55.771 56.287 0.141 0.000 0.802 106 K CB 2.253 34.813 32.500 0.099 0.000 1.295 106 K HN 1.083 nan 8.250 nan 0.000 0.433 107 Y N -0.787 119.644 120.300 0.218 0.000 2.750 107 Y HA 0.393 4.943 4.550 0.000 0.000 0.335 107 Y C -1.568 174.388 175.900 0.093 0.000 1.252 107 Y CA -1.211 57.006 58.100 0.195 0.000 1.064 107 Y CB 1.053 39.628 38.460 0.191 0.000 1.321 107 Y HN 0.484 nan 8.280 nan 0.000 0.451 108 Q N 1.333 121.270 119.800 0.229 0.000 2.348 108 Q HA 0.414 4.754 4.340 0.001 0.000 0.271 108 Q C -1.021 175.069 176.000 0.150 0.000 1.067 108 Q CA -1.284 54.498 55.803 -0.036 0.000 0.839 108 Q CB 2.047 30.660 28.738 -0.208 0.000 1.354 108 Q HN 0.783 nan 8.270 nan 0.000 0.447 109 N N -1.343 117.373 118.700 0.026 0.000 2.476 109 N HA 0.098 4.838 4.740 0.001 0.000 0.287 109 N C 0.717 176.281 175.510 0.090 0.000 1.262 109 N CA -0.218 52.881 53.050 0.081 0.000 0.980 109 N CB -0.064 38.446 38.487 0.038 0.000 1.163 109 N HN 0.597 nan 8.380 nan 0.000 0.592 110 T N -3.531 111.070 114.554 0.080 0.000 3.051 110 T HA -0.025 4.325 4.350 0.001 0.000 0.269 110 T C 1.305 176.105 174.700 0.168 0.000 1.127 110 T CA 0.846 63.021 62.100 0.125 0.000 1.107 110 T CB -0.258 68.629 68.868 0.032 0.000 0.898 110 T HN 0.464 nan 8.240 nan 0.000 0.517 111 R N 0.268 120.778 120.500 0.017 0.000 2.317 111 R HA 0.364 4.704 4.340 0.001 0.000 0.208 111 R C 1.824 177.923 176.300 -0.335 0.000 0.914 111 R CA 0.518 56.575 56.100 -0.073 0.000 1.060 111 R CB 0.007 30.262 30.300 -0.075 0.000 1.015 111 R HN 0.560 nan 8.270 nan 0.000 0.498 112 G N 0.986 109.417 108.800 -0.615 0.000 2.157 112 G HA2 -0.289 3.671 3.960 0.001 0.000 0.248 112 G HA3 -0.289 3.671 3.960 0.001 0.000 0.248 112 G C -0.372 174.033 174.900 -0.825 0.000 0.979 112 G CA -0.099 44.150 45.100 -1.419 0.000 0.650 112 G HN 0.390 nan 8.290 nan 0.000 0.529 113 E N -0.319 119.600 120.200 -0.469 0.000 2.331 113 E HA 0.484 4.834 4.350 0.001 0.000 0.272 113 E C -0.290 176.104 176.600 -0.344 0.000 1.036 113 E CA -0.637 55.575 56.400 -0.314 0.000 0.864 113 E CB 0.731 30.337 29.700 -0.157 0.000 1.035 113 E HN 0.390 nan 8.360 nan 0.000 0.408 114 Y N 0.928 121.145 120.300 -0.138 0.000 2.304 114 Y HA 0.265 4.815 4.550 0.001 0.000 0.327 114 Y C 0.189 175.972 175.900 -0.195 0.000 1.209 114 Y CA -0.393 57.622 58.100 -0.143 0.000 1.299 114 Y CB 0.947 39.342 38.460 -0.109 0.000 1.249 114 Y HN 0.181 nan 8.280 nan 0.000 0.519 115 V N 3.114 122.932 119.914 -0.160 0.000 2.638 115 V HA 0.342 4.462 4.120 0.001 0.000 0.306 115 V C -0.743 175.133 176.094 -0.365 0.000 1.052 115 V CA -1.106 60.985 62.300 -0.349 0.000 0.885 115 V CB 1.897 33.297 31.823 -0.704 0.000 0.999 115 V HN 0.722 nan 8.190 nan 0.000 0.424 116 E N 3.640 123.716 120.200 -0.206 0.000 2.234 116 E HA 0.679 5.030 4.350 0.001 0.000 0.266 116 E C -1.018 175.519 176.600 -0.104 0.000 0.877 116 E CA -0.471 55.848 56.400 -0.135 0.000 0.758 116 E CB 2.395 32.046 29.700 -0.081 0.000 1.170 116 E HN 0.910 nan 8.360 nan 0.000 0.415 117 E N 2.350 122.506 120.200 -0.075 0.000 2.429 117 E HA 0.333 4.683 4.350 0.001 0.000 0.280 117 E C -1.308 175.263 176.600 -0.048 0.000 1.068 117 E CA -0.907 55.468 56.400 -0.041 0.000 0.837 117 E CB 1.488 31.187 29.700 -0.003 0.000 1.357 117 E HN 0.263 nan 8.360 nan 0.000 0.455 118 E N 1.138 121.317 120.200 -0.034 0.000 2.191 118 E HA 0.520 4.870 4.350 0.001 0.000 0.278 118 E C -1.270 175.309 176.600 -0.034 0.000 0.972 118 E CA -0.533 55.841 56.400 -0.044 0.000 0.804 118 E CB 1.248 30.932 29.700 -0.027 0.000 1.110 118 E HN 0.425 nan 8.360 nan 0.000 0.394 119 L N 3.814 125.001 121.223 -0.060 0.000 2.381 119 L HA 0.570 4.910 4.340 0.001 0.000 0.268 119 L C -0.396 176.466 176.870 -0.013 0.000 0.997 119 L CA -0.767 54.053 54.840 -0.033 0.000 0.818 119 L CB 1.873 43.882 42.059 -0.084 0.000 1.310 119 L HN 0.650 nan 8.230 nan 0.000 0.416 120 E N 0.645 120.860 120.200 0.025 0.000 2.433 120 E HA 0.673 5.023 4.350 0.001 0.000 0.273 120 E C 0.133 176.775 176.600 0.070 0.000 0.950 120 E CA -0.699 55.723 56.400 0.037 0.000 0.796 120 E CB 1.748 31.468 29.700 0.034 0.000 1.330 120 E HN 0.639 nan 8.360 nan 0.000 0.455 121 G N 0.791 109.635 108.800 0.075 0.000 2.661 121 G HA2 -0.457 3.503 3.960 0.001 0.000 0.327 121 G HA3 -0.457 3.503 3.960 0.001 0.000 0.327 121 G C 0.573 175.565 174.900 0.155 0.000 1.320 121 G CA 1.134 46.301 45.100 0.112 0.000 0.997 121 G HN 0.730 nan 8.290 nan 0.000 0.543 122 Y N 1.792 122.126 120.300 0.056 0.000 2.102 122 Y HA -0.065 4.485 4.550 0.000 0.000 0.280 122 Y C 3.199 179.150 175.900 0.085 0.000 1.178 122 Y CA 3.293 61.433 58.100 0.066 0.000 1.146 122 Y CB -0.939 37.557 38.460 0.060 0.000 0.968 122 Y HN 0.742 nan 8.280 nan 0.000 0.504 123 A N 0.127 123.006 122.820 0.098 0.000 1.902 123 A HA -0.130 4.190 4.320 0.001 0.000 0.217 123 A C 2.469 180.080 177.584 0.045 0.000 1.181 123 A CA 2.114 54.174 52.037 0.038 0.000 0.623 123 A CB -1.543 17.524 19.000 0.112 0.000 0.818 123 A HN 0.604 nan 8.150 nan 0.000 0.443 124 A N -0.215 122.636 122.820 0.052 0.000 1.902 124 A HA -0.185 4.135 4.320 0.001 0.000 0.217 124 A C 2.245 179.874 177.584 0.076 0.000 1.181 124 A CA 1.892 53.960 52.037 0.052 0.000 0.623 124 A CB -0.514 18.502 19.000 0.027 0.000 0.818 124 A HN 0.605 nan 8.150 nan 0.000 0.443 125 R N -0.406 120.109 120.500 0.026 0.000 2.073 125 R HA -0.101 4.240 4.340 0.001 0.000 0.234 125 R C 1.846 178.133 176.300 -0.022 0.000 1.134 125 R CA 1.963 58.072 56.100 0.015 0.000 0.952 125 R CB -0.467 29.842 30.300 0.015 0.000 0.850 125 R HN 0.264 nan 8.270 nan 0.000 0.433 126 V N 0.723 120.537 119.914 -0.168 0.000 2.427 126 V HA -0.194 3.926 4.120 0.001 0.000 0.248 126 V C 2.009 178.056 176.094 -0.079 0.000 1.051 126 V CA 1.760 63.937 62.300 -0.205 0.000 1.048 126 V CB -0.648 30.954 31.823 -0.368 0.000 0.666 126 V HN 0.323 nan 8.190 nan 0.000 0.456 127 F N 0.849 120.743 119.950 -0.093 0.000 2.102 127 F HA -0.250 4.278 4.527 0.001 0.000 0.298 127 F C 2.606 178.380 175.800 -0.043 0.000 1.105 127 F CA 2.049 60.038 58.000 -0.018 0.000 1.239 127 F CB -0.104 38.946 39.000 0.083 0.000 0.991 127 F HN 0.120 nan 8.300 nan 0.000 0.474 128 Q N -1.228 118.740 119.800 0.280 0.000 2.124 128 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 128 Q C 2.058 178.108 176.000 0.083 0.000 0.977 128 Q CA 1.952 57.882 55.803 0.212 0.000 0.850 128 Q CB -0.492 28.334 28.738 0.146 0.000 0.901 128 Q HN 0.660 nan 8.270 nan 0.000 0.429 129 H N 0.449 119.458 119.070 -0.103 0.000 2.293 129 H HA -0.129 4.427 4.556 0.001 0.000 0.300 129 H C 1.868 177.008 175.328 -0.314 0.000 1.082 129 H CA 1.528 57.464 56.048 -0.186 0.000 1.308 129 H CB 0.380 30.051 29.762 -0.151 0.000 1.375 129 H HN 0.096 nan 8.280 nan 0.000 0.495 130 E N 0.249 120.317 120.200 -0.221 0.000 2.051 130 E HA -0.182 4.168 4.350 0.001 0.000 0.192 130 E C 2.137 178.356 176.600 -0.635 0.000 0.991 130 E CA 0.866 56.891 56.400 -0.624 0.000 0.799 130 E CB -0.717 27.912 29.700 -1.786 0.000 0.748 130 E HN 0.497 nan 8.360 nan 0.000 0.449 131 F N 2.594 122.125 119.950 -0.698 0.000 2.126 131 F HA -0.227 4.301 4.527 0.001 0.000 0.299 131 F C 1.722 177.443 175.800 -0.132 0.000 1.096 131 F CA 1.695 59.565 58.000 -0.216 0.000 1.255 131 F CB -0.109 38.891 39.000 -0.000 0.000 0.997 131 F HN -0.081 nan 8.300 nan 0.000 0.479 132 D N -0.672 119.640 120.400 -0.148 0.000 2.158 132 D HA -0.224 4.416 4.640 0.001 0.000 0.197 132 D C 2.258 178.353 176.300 -0.342 0.000 0.995 132 D CA 1.509 55.350 54.000 -0.265 0.000 0.846 132 D CB -0.588 40.023 40.800 -0.315 0.000 0.941 132 D HN 0.414 nan 8.370 nan 0.000 0.456 133 H N 0.062 118.955 119.070 -0.295 0.000 2.387 133 H HA -0.049 4.507 4.556 0.001 0.000 0.299 133 H C 2.202 177.370 175.328 -0.268 0.000 1.099 133 H CA 0.705 56.594 56.048 -0.265 0.000 1.315 133 H CB -0.243 29.382 29.762 -0.228 0.000 1.380 133 H HN 0.239 nan 8.280 nan 0.000 0.513 134 L N 0.351 121.463 121.223 -0.186 0.000 2.456 134 L HA -0.095 4.245 4.340 0.001 0.000 0.224 134 L C 1.010 177.723 176.870 -0.260 0.000 1.148 134 L CA 0.615 55.317 54.840 -0.230 0.000 0.825 134 L CB -0.149 41.749 42.059 -0.267 0.000 0.937 134 L HN 0.154 nan 8.230 nan 0.000 0.450 135 N N -0.008 118.515 118.700 -0.296 0.000 2.187 135 N HA 0.131 4.871 4.740 0.001 0.000 0.212 135 N C 1.202 176.605 175.510 -0.179 0.000 1.152 135 N CA 0.815 53.725 53.050 -0.234 0.000 0.872 135 N CB 1.214 39.549 38.487 -0.252 0.000 1.025 135 N HN 0.272 nan 8.380 nan 0.000 0.514 136 G N 0.288 108.982 108.800 -0.177 0.000 2.147 136 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 136 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 136 G C -0.242 174.536 174.900 -0.203 0.000 1.005 136 G CA 0.162 45.162 45.100 -0.165 0.000 0.713 136 G HN 0.170 nan 8.290 nan 0.000 0.515 137 V N 1.270 121.042 119.914 -0.237 0.000 2.427 137 V HA 0.711 4.831 4.120 0.001 0.000 0.286 137 V C 0.743 176.604 176.094 -0.388 0.000 1.034 137 V CA -0.595 61.543 62.300 -0.269 0.000 0.893 137 V CB 1.649 33.338 31.823 -0.223 0.000 0.982 137 V HN 0.324 nan 8.190 nan 0.000 0.452 138 L N 4.668 125.651 121.223 -0.399 0.000 2.303 138 L HA 0.545 4.885 4.340 0.001 0.000 0.266 138 L C 1.524 178.187 176.870 -0.345 0.000 1.011 138 L CA -0.829 53.727 54.840 -0.472 0.000 0.818 138 L CB 1.908 43.565 42.059 -0.670 0.000 1.326 138 L HN 0.676 nan 8.230 nan 0.000 0.435 139 I N -0.682 119.727 120.570 -0.268 0.000 2.423 139 I HA -0.245 3.925 4.170 0.001 0.000 0.254 139 I C 2.047 178.130 176.117 -0.056 0.000 1.151 139 I CA 1.655 62.870 61.300 -0.142 0.000 1.421 139 I CB -0.412 37.570 38.000 -0.029 0.000 1.079 139 I HN 0.682 nan 8.210 nan 0.000 0.431 140 I N -0.169 120.374 120.570 -0.045 0.000 2.756 140 I HA -0.127 4.043 4.170 0.001 0.000 0.262 140 I C 1.230 177.300 176.117 -0.078 0.000 1.225 140 I CA 1.139 62.425 61.300 -0.024 0.000 1.472 140 I CB -0.774 37.211 38.000 -0.026 0.000 1.094 140 I HN 0.093 nan 8.210 nan 0.000 0.454 141 D N 1.748 122.067 120.400 -0.134 0.000 2.323 141 D HA -0.004 4.637 4.640 0.001 0.000 0.209 141 D C 1.649 177.901 176.300 -0.080 0.000 0.973 141 D CA 0.654 54.583 54.000 -0.119 0.000 0.874 141 D CB -0.033 40.674 40.800 -0.155 0.000 0.930 141 D HN 0.525 nan 8.370 nan 0.000 0.521 142 R N 0.345 120.803 120.500 -0.070 0.000 2.546 142 R HA 0.272 4.613 4.340 0.001 0.000 0.320 142 R C 0.646 176.939 176.300 -0.011 0.000 1.021 142 R CA -0.397 55.677 56.100 -0.043 0.000 1.088 142 R CB 0.888 31.155 30.300 -0.054 0.000 1.278 142 R HN 0.144 nan 8.270 nan 0.000 0.557 143 I N 3.106 123.676 120.570 -0.000 0.000 2.826 143 I HA -0.126 4.045 4.170 0.001 0.000 0.295 143 I C 0.647 176.776 176.117 0.020 0.000 1.213 143 I CA 0.517 61.831 61.300 0.023 0.000 1.436 143 I CB 0.616 38.635 38.000 0.032 0.000 1.348 143 I HN 0.152 nan 8.210 nan 0.000 0.570 144 S N 8.947 124.664 115.700 0.029 0.000 2.549 144 S HA 0.440 4.910 4.470 0.001 0.000 0.279 144 S C -1.532 173.082 174.600 0.024 0.000 1.321 144 S CA -1.207 57.008 58.200 0.026 0.000 1.054 144 S CB 0.770 63.989 63.200 0.031 0.000 0.899 144 S HN 0.645 nan 8.310 nan 0.000 0.497 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.110 63.100 0.017 0.000 0.800 145 P CB 0.000 31.707 31.700 0.012 0.000 0.726