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 3giz_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGRSLRL ScAASGFTFN DYAMHWVRQA PGKGLEWVST DATA SEQUENCE ISWNSGSIGY ADSVKGRFTI SRDNAKKSLY LQMNSLRAED TALYYcAKDI DATA SEQUENCE QYGNYYYGMD VWGQGTTVTV SSASTKGPSV FPLAPGXXXX XXGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.080 0.000 1.382 1 E CA 0.000 56.429 56.400 0.049 0.000 0.976 1 E CB 0.000 29.726 29.700 0.043 0.000 0.812 2 V N 2.667 122.632 119.914 0.085 0.000 2.408 2 V HA 0.206 4.325 4.120 -0.003 0.000 0.267 2 V C -0.173 175.995 176.094 0.125 0.000 1.047 2 V CA 0.008 62.392 62.300 0.140 0.000 0.937 2 V CB 0.739 32.597 31.823 0.059 0.000 0.999 2 V HN 0.478 nan 8.190 nan 0.000 0.472 3 Q N 5.575 125.488 119.800 0.188 0.000 2.397 3 Q HA 0.734 5.073 4.340 -0.003 0.000 0.275 3 Q C -1.492 174.630 176.000 0.202 0.000 1.090 3 Q CA -0.850 55.041 55.803 0.147 0.000 0.809 3 Q CB 3.139 31.936 28.738 0.099 0.000 1.362 3 Q HN 0.536 nan 8.270 nan 0.000 0.431 4 L N 1.543 122.857 121.223 0.152 0.000 2.385 4 L HA 0.672 5.010 4.340 -0.003 0.000 0.273 4 L C -1.011 175.923 176.870 0.106 0.000 0.990 4 L CA -1.071 53.852 54.840 0.137 0.000 0.821 4 L CB 2.250 44.380 42.059 0.119 0.000 1.279 4 L HN 0.356 nan 8.230 nan 0.000 0.412 5 V N 2.897 122.858 119.914 0.078 0.000 2.447 5 V HA 0.301 4.419 4.120 -0.003 0.000 0.292 5 V C -0.308 175.841 176.094 0.092 0.000 1.021 5 V CA -0.737 61.613 62.300 0.083 0.000 0.850 5 V CB 1.683 33.543 31.823 0.062 0.000 1.005 5 V HN 0.738 nan 8.190 nan 0.000 0.426 6 E N 3.814 124.094 120.200 0.134 0.000 2.248 6 E HA 0.801 5.150 4.350 -0.003 0.000 0.272 6 E C -0.421 176.273 176.600 0.156 0.000 1.008 6 E CA -0.514 56.005 56.400 0.199 0.000 0.856 6 E CB 2.205 32.109 29.700 0.340 0.000 1.120 6 E HN 0.638 nan 8.360 nan 0.000 0.397 7 S N -1.167 114.630 115.700 0.161 0.000 2.643 7 S HA 0.698 5.166 4.470 -0.003 0.000 0.270 7 S C 0.535 175.170 174.600 0.058 0.000 1.166 7 S CA -0.405 57.849 58.200 0.090 0.000 0.815 7 S CB 1.232 64.473 63.200 0.070 0.000 1.139 7 S HN 1.219 nan 8.310 nan 0.000 0.472 8 G N -0.488 108.318 108.800 0.009 0.000 2.201 8 G HA2 0.061 4.020 3.960 -0.003 0.000 0.212 8 G HA3 0.061 4.020 3.960 -0.003 0.000 0.212 8 G C 0.676 175.527 174.900 -0.082 0.000 0.994 8 G CA 0.111 45.190 45.100 -0.036 0.000 0.644 8 G HN 1.596 nan 8.290 nan 0.000 0.508 9 G N -0.054 108.703 108.800 -0.071 0.000 2.614 9 G HA2 0.677 4.636 3.960 -0.003 0.000 0.239 9 G HA3 0.677 4.636 3.960 -0.003 0.000 0.239 9 G C 0.563 175.421 174.900 -0.071 0.000 1.240 9 G CA 0.892 45.938 45.100 -0.091 0.000 0.842 9 G HN 1.661 nan 8.290 nan 0.000 0.584 10 G N -1.038 107.719 108.800 -0.071 0.000 2.342 10 G HA2 0.507 4.466 3.960 -0.003 0.000 0.297 10 G HA3 0.507 4.466 3.960 -0.003 0.000 0.297 10 G C -1.834 173.041 174.900 -0.041 0.000 1.313 10 G CA -0.723 44.344 45.100 -0.055 0.000 0.830 10 G HN 1.169 nan 8.290 nan 0.000 0.506 11 L N 1.161 122.368 121.223 -0.027 0.000 2.264 11 L HA 0.801 5.139 4.340 -0.003 0.000 0.289 11 L C 0.150 177.031 176.870 0.018 0.000 1.044 11 L CA -0.728 54.115 54.840 0.006 0.000 0.807 11 L CB 1.072 43.139 42.059 0.014 0.000 1.192 11 L HN 1.083 nan 8.230 nan 0.000 0.425 12 V N 1.900 121.831 119.914 0.028 0.000 3.130 12 V HA 0.627 4.746 4.120 -0.003 0.000 0.310 12 V C -0.423 175.699 176.094 0.047 0.000 1.158 12 V CA -0.952 61.361 62.300 0.022 0.000 1.029 12 V CB 1.643 33.459 31.823 -0.012 0.000 1.057 12 V HN 0.795 nan 8.190 nan 0.000 0.436 13 Q N 1.049 120.872 119.800 0.037 0.000 2.260 13 Q HA 0.438 4.776 4.340 -0.003 0.000 0.238 13 Q C -2.530 173.491 176.000 0.036 0.000 0.948 13 Q CA -1.778 54.051 55.803 0.043 0.000 0.895 13 Q CB 1.087 29.844 28.738 0.032 0.000 1.218 13 Q HN 0.550 nan 8.270 nan 0.000 0.470 14 P HA -0.099 nan 4.420 nan 0.000 0.264 14 P C 0.478 177.792 177.300 0.024 0.000 1.183 14 P CA 1.299 64.420 63.100 0.035 0.000 0.763 14 P CB 0.269 31.988 31.700 0.032 0.000 0.807 15 G N 1.614 110.429 108.800 0.025 0.000 2.241 15 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.244 15 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.244 15 G C 0.507 175.413 174.900 0.009 0.000 0.998 15 G CA -0.115 44.995 45.100 0.017 0.000 0.621 15 G HN 0.527 nan 8.290 nan 0.000 0.519 16 R N 0.625 121.128 120.500 0.006 0.000 2.574 16 R HA 0.768 5.106 4.340 -0.003 0.000 0.266 16 R C 0.457 176.742 176.300 -0.025 0.000 1.157 16 R CA 0.300 56.395 56.100 -0.010 0.000 1.187 16 R CB 0.625 30.919 30.300 -0.010 0.000 1.179 16 R HN 0.202 nan 8.270 nan 0.000 0.600 17 S N -0.278 115.393 115.700 -0.048 0.000 2.568 17 S HA 0.679 5.148 4.470 -0.003 0.000 0.302 17 S C -1.110 173.420 174.600 -0.116 0.000 1.082 17 S CA -0.679 57.471 58.200 -0.083 0.000 1.009 17 S CB 0.980 64.134 63.200 -0.076 0.000 1.069 17 S HN 0.253 nan 8.310 nan 0.000 0.500 18 L N 1.623 122.737 121.223 -0.183 0.000 2.472 18 L HA 0.567 4.905 4.340 -0.003 0.000 0.260 18 L C -0.566 176.147 176.870 -0.261 0.000 0.963 18 L CA -0.580 54.133 54.840 -0.211 0.000 0.829 18 L CB 2.324 44.231 42.059 -0.254 0.000 1.348 18 L HN 0.488 nan 8.230 nan 0.000 0.408 19 R N 3.123 123.502 120.500 -0.203 0.000 2.343 19 R HA 0.673 5.011 4.340 -0.003 0.000 0.320 19 R C -1.490 174.712 176.300 -0.163 0.000 0.956 19 R CA -0.535 55.453 56.100 -0.186 0.000 0.836 19 R CB 1.014 31.242 30.300 -0.119 0.000 1.151 19 R HN 0.540 nan 8.270 nan 0.000 0.450 20 L N 2.773 123.858 121.223 -0.229 0.000 2.325 20 L HA 0.488 4.827 4.340 -0.003 0.000 0.279 20 L C -0.179 176.781 176.870 0.150 0.000 1.054 20 L CA -0.744 53.999 54.840 -0.162 0.000 0.804 20 L CB 1.961 43.691 42.059 -0.548 0.000 1.200 20 L HN 0.628 nan 8.230 nan 0.000 0.436 21 S N 0.772 116.637 115.700 0.275 0.000 2.532 21 S HA 0.490 4.959 4.470 -0.003 0.000 0.301 21 S C -0.883 173.926 174.600 0.348 0.000 1.083 21 S CA -0.623 57.791 58.200 0.358 0.000 1.025 21 S CB 2.022 65.396 63.200 0.289 0.000 1.056 21 S HN 0.733 nan 8.310 nan 0.000 0.494 22 c N 3.018 121.716 118.600 0.163 0.000 2.547 22 c HA 0.779 5.347 4.570 -0.003 0.000 0.327 22 c C 0.055 174.083 174.090 -0.104 0.000 1.076 22 c CA -0.518 55.825 56.329 0.024 0.000 1.390 22 c CB -1.303 41.090 42.510 -0.193 0.000 1.918 22 c HN 0.962 nan 8.230 nan 0.000 0.438 23 A N 4.685 127.467 122.820 -0.063 0.000 2.276 23 A HA 0.791 5.110 4.320 -0.003 0.000 0.300 23 A C 0.334 177.859 177.584 -0.099 0.000 1.235 23 A CA 0.211 52.173 52.037 -0.124 0.000 0.867 23 A CB 0.517 19.482 19.000 -0.059 0.000 1.137 23 A HN 1.775 nan 8.150 nan 0.000 0.527 24 A N 2.503 125.198 122.820 -0.209 0.000 2.325 24 A HA 0.878 5.197 4.320 -0.003 0.000 0.333 24 A C 0.230 177.715 177.584 -0.165 0.000 1.155 24 A CA 0.119 52.096 52.037 -0.100 0.000 0.814 24 A CB 0.864 19.816 19.000 -0.080 0.000 1.206 24 A HN 2.037 nan 8.150 nan 0.000 0.482 25 S N -0.520 115.148 115.700 -0.052 0.000 2.596 25 S HA 0.713 5.181 4.470 -0.003 0.000 0.270 25 S C 0.379 175.004 174.600 0.042 0.000 1.155 25 S CA 0.112 58.268 58.200 -0.073 0.000 0.827 25 S CB 1.067 64.244 63.200 -0.038 0.000 1.130 25 S HN 2.629 nan 8.310 nan 0.000 0.467 26 G N 0.107 108.919 108.800 0.020 0.000 2.176 26 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.253 26 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.253 26 G C -0.220 174.808 174.900 0.213 0.000 0.979 26 G CA 0.633 45.798 45.100 0.109 0.000 0.641 26 G HN 1.979 nan 8.290 nan 0.000 0.530 27 F N -1.670 118.311 119.950 0.051 0.000 2.662 27 F HA 0.747 5.273 4.527 -0.003 0.000 0.312 27 F C -0.024 175.863 175.800 0.145 0.000 1.113 27 F CA -0.918 57.124 58.000 0.070 0.000 0.951 27 F CB 0.633 39.642 39.000 0.015 0.000 1.344 27 F HN -0.025 nan 8.300 nan 0.000 0.462 28 T N 3.295 117.997 114.554 0.246 0.000 3.182 28 T HA 0.062 4.410 4.350 -0.003 0.000 0.274 28 T C 0.758 175.570 174.700 0.187 0.000 0.997 28 T CA 0.080 62.258 62.100 0.130 0.000 1.082 28 T CB -0.774 68.152 68.868 0.096 0.000 1.005 28 T HN 0.608 nan 8.240 nan 0.000 0.688 29 F N 4.058 123.830 119.950 -0.297 0.000 2.120 29 F HA -0.218 4.308 4.527 -0.003 0.000 0.300 29 F C 2.128 177.984 175.800 0.094 0.000 1.095 29 F CA 1.840 59.718 58.000 -0.203 0.000 1.249 29 F CB -0.245 38.535 39.000 -0.366 0.000 0.995 29 F HN 0.641 nan 8.300 nan 0.000 0.480 30 N N -1.041 117.729 118.700 0.117 0.000 2.520 30 N HA -0.179 4.560 4.740 -0.003 0.000 0.185 30 N C 0.740 176.204 175.510 -0.076 0.000 1.068 30 N CA 1.071 54.172 53.050 0.085 0.000 0.911 30 N CB -0.457 38.125 38.487 0.159 0.000 0.961 30 N HN 0.266 nan 8.380 nan 0.000 0.446 31 D N -0.602 119.639 120.400 -0.264 0.000 2.348 31 D HA 0.049 4.687 4.640 -0.003 0.000 0.211 31 D C -0.510 175.434 176.300 -0.593 0.000 0.998 31 D CA 0.633 54.272 54.000 -0.601 0.000 0.873 31 D CB 0.119 40.396 40.800 -0.871 0.000 0.925 31 D HN 0.359 nan 8.370 nan 0.000 0.524 32 Y N -0.212 120.098 120.300 0.015 0.000 2.485 32 Y HA 0.591 5.139 4.550 -0.003 0.000 0.345 32 Y C 0.333 176.209 175.900 -0.040 0.000 0.998 32 Y CA -1.691 56.424 58.100 0.025 0.000 1.059 32 Y CB 1.398 39.876 38.460 0.029 0.000 1.234 32 Y HN -0.266 nan 8.280 nan 0.000 0.461 33 A N 3.869 126.777 122.820 0.146 0.000 2.462 33 A HA 0.524 4.842 4.320 -0.003 0.000 0.243 33 A C -0.354 177.104 177.584 -0.211 0.000 1.076 33 A CA -0.077 51.939 52.037 -0.035 0.000 0.773 33 A CB 0.064 19.052 19.000 -0.020 0.000 1.010 33 A HN 0.625 nan 8.150 nan 0.000 0.493 34 M N 1.215 120.625 119.600 -0.317 0.000 2.602 34 M HA 0.457 4.936 4.480 -0.003 0.000 0.312 34 M C -0.899 175.141 176.300 -0.433 0.000 1.181 34 M CA -0.296 54.802 55.300 -0.337 0.000 0.910 34 M CB 1.761 34.240 32.600 -0.202 0.000 1.723 34 M HN 0.861 nan 8.290 nan 0.000 0.459 35 H N -0.894 118.103 119.070 -0.122 0.000 2.851 35 H HA 0.482 5.037 4.556 -0.003 0.000 0.372 35 H C -1.684 173.540 175.328 -0.174 0.000 1.158 35 H CA -0.380 55.663 56.048 -0.007 0.000 1.159 35 H CB 1.736 31.514 29.762 0.027 0.000 1.757 35 H HN 0.601 nan 8.280 nan 0.000 0.546 36 W N 2.122 123.566 121.300 0.240 0.000 2.429 36 W HA 0.591 5.249 4.660 -0.003 0.000 0.314 36 W C -0.965 175.669 176.519 0.193 0.000 1.062 36 W CA -0.577 56.893 57.345 0.208 0.000 1.211 36 W CB 1.517 31.100 29.460 0.205 0.000 1.305 36 W HN 0.206 nan 8.180 nan 0.000 0.476 37 V N 4.633 124.839 119.914 0.487 0.000 2.638 37 V HA 0.565 4.684 4.120 -0.003 0.000 0.306 37 V C -0.141 176.190 176.094 0.396 0.000 1.052 37 V CA -1.279 61.272 62.300 0.417 0.000 0.885 37 V CB 1.673 33.766 31.823 0.450 0.000 0.999 37 V HN 0.602 nan 8.190 nan 0.000 0.424 38 R N 3.345 123.935 120.500 0.149 0.000 2.873 38 R HA 0.854 5.193 4.340 -0.003 0.000 0.264 38 R C -0.983 175.335 176.300 0.030 0.000 1.026 38 R CA -0.910 55.104 56.100 -0.144 0.000 1.002 38 R CB 2.254 32.090 30.300 -0.772 0.000 1.174 38 R HN 0.644 nan 8.270 nan 0.000 0.488 39 Q N 1.415 121.210 119.800 -0.008 0.000 2.309 39 Q HA 0.427 4.765 4.340 -0.003 0.000 0.254 39 Q C -1.553 174.464 176.000 0.027 0.000 0.938 39 Q CA -0.538 55.307 55.803 0.069 0.000 0.789 39 Q CB 2.224 31.073 28.738 0.184 0.000 1.313 39 Q HN 0.869 nan 8.270 nan 0.000 0.438 40 A N 5.045 127.886 122.820 0.034 0.000 2.425 40 A HA 0.492 4.811 4.320 -0.003 0.000 0.249 40 A C -2.204 175.415 177.584 0.057 0.000 1.084 40 A CA -1.028 51.039 52.037 0.049 0.000 0.781 40 A CB -0.150 18.885 19.000 0.058 0.000 1.019 40 A HN 0.589 nan 8.150 nan 0.000 0.490 41 P HA 0.085 nan 4.420 nan 0.000 0.261 41 P C 0.968 178.306 177.300 0.064 0.000 1.183 41 P CA 1.713 64.847 63.100 0.058 0.000 0.761 41 P CB 0.399 32.135 31.700 0.058 0.000 0.785 42 G N 1.975 110.809 108.800 0.057 0.000 2.189 42 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.267 42 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.267 42 G C 0.289 175.218 174.900 0.049 0.000 0.975 42 G CA 0.314 45.446 45.100 0.055 0.000 0.644 42 G HN 0.561 nan 8.290 nan 0.000 0.537 43 K N 0.107 120.538 120.400 0.051 0.000 2.354 43 K HA 0.690 5.008 4.320 -0.003 0.000 0.238 43 K C 0.951 177.578 176.600 0.046 0.000 1.068 43 K CA -0.110 56.206 56.287 0.048 0.000 0.925 43 K CB 0.714 33.244 32.500 0.051 0.000 1.286 43 K HN 0.290 nan 8.250 nan 0.000 0.500 44 G N 0.134 108.961 108.800 0.045 0.000 2.543 44 G HA2 0.458 4.417 3.960 -0.003 0.000 0.290 44 G HA3 0.458 4.417 3.960 -0.003 0.000 0.290 44 G C -0.383 174.557 174.900 0.067 0.000 1.310 44 G CA -0.736 44.391 45.100 0.045 0.000 1.025 44 G HN 0.282 nan 8.290 nan 0.000 0.502 45 L N -0.126 121.142 121.223 0.074 0.000 2.371 45 L HA 0.408 4.746 4.340 -0.003 0.000 0.272 45 L C 0.424 177.380 176.870 0.143 0.000 1.124 45 L CA -0.051 54.864 54.840 0.125 0.000 0.816 45 L CB 1.188 43.325 42.059 0.130 0.000 1.129 45 L HN 0.551 nan 8.230 nan 0.000 0.448 46 E N 2.313 122.614 120.200 0.169 0.000 2.241 46 E HA 0.123 4.471 4.350 -0.003 0.000 0.263 46 E C -1.569 175.178 176.600 0.246 0.000 0.882 46 E CA -0.827 55.680 56.400 0.179 0.000 0.769 46 E CB 1.158 30.923 29.700 0.108 0.000 1.185 46 E HN 0.491 nan 8.360 nan 0.000 0.415 47 W N 5.937 127.300 121.300 0.105 0.000 2.251 47 W HA 0.159 4.817 4.660 -0.003 0.000 0.327 47 W C -0.322 176.296 176.519 0.165 0.000 1.361 47 W CA 0.011 57.432 57.345 0.126 0.000 1.234 47 W CB 0.886 30.391 29.460 0.075 0.000 1.212 47 W HN 0.393 nan 8.180 nan 0.000 0.557 48 V N 3.831 123.452 119.914 -0.488 0.000 2.599 48 V HA 0.157 4.275 4.120 -0.003 0.000 0.237 48 V C 0.529 176.100 176.094 -0.872 0.000 1.081 48 V CA 0.997 63.038 62.300 -0.430 0.000 1.107 48 V CB -0.035 31.857 31.823 0.114 0.000 0.808 48 V HN 0.578 nan 8.190 nan 0.000 0.486 49 S N -1.754 113.503 115.700 -0.738 0.000 2.588 49 S HA 0.643 5.111 4.470 -0.003 0.000 0.269 49 S C -1.164 173.576 174.600 0.233 0.000 1.157 49 S CA -0.283 57.713 58.200 -0.339 0.000 0.824 49 S CB 2.270 65.490 63.200 0.033 0.000 1.126 49 S HN 0.354 nan 8.310 nan 0.000 0.464 50 T N 2.289 117.017 114.554 0.289 0.000 2.916 50 T HA 0.638 4.986 4.350 -0.003 0.000 0.305 50 T C -1.390 173.345 174.700 0.058 0.000 1.119 50 T CA -0.415 61.858 62.100 0.288 0.000 1.008 50 T CB 1.381 70.526 68.868 0.462 0.000 1.129 50 T HN 0.615 nan 8.240 nan 0.000 0.480 51 I N 2.545 123.107 120.570 -0.013 0.000 2.534 51 I HA 0.482 4.650 4.170 -0.003 0.000 0.288 51 I C 0.255 176.339 176.117 -0.056 0.000 1.077 51 I CA -0.519 60.766 61.300 -0.025 0.000 1.051 51 I CB 1.728 39.738 38.000 0.017 0.000 1.234 51 I HN 0.836 nan 8.210 nan 0.000 0.425 52 S N 6.895 122.564 115.700 -0.052 0.000 2.589 52 S HA 0.070 4.539 4.470 -0.003 0.000 0.265 52 S C 1.347 175.904 174.600 -0.073 0.000 1.342 52 S CA -0.338 57.833 58.200 -0.048 0.000 1.005 52 S CB 0.564 63.715 63.200 -0.082 0.000 0.909 52 S HN 0.926 nan 8.310 nan 0.000 0.555 53 W N 2.672 123.924 121.300 -0.081 0.000 2.325 53 W HA -0.229 4.430 4.660 -0.003 0.000 0.299 53 W C 0.975 177.461 176.519 -0.055 0.000 1.215 53 W CA 1.633 58.915 57.345 -0.106 0.000 1.244 53 W CB -1.224 28.167 29.460 -0.115 0.000 1.140 53 W HN 0.934 nan 8.180 nan 0.000 0.523 54 N N 0.170 118.258 118.700 -1.021 0.000 2.322 54 N HA 0.052 4.791 4.740 -0.003 0.000 0.194 54 N C 0.466 175.705 175.510 -0.451 0.000 1.126 54 N CA 0.631 53.059 53.050 -1.035 0.000 0.845 54 N CB 0.059 37.550 38.487 -1.660 0.000 0.976 54 N HN -0.054 nan 8.380 nan 0.000 0.475 55 S N -1.118 114.419 115.700 -0.272 0.000 3.261 55 S HA -0.145 4.323 4.470 -0.003 0.000 0.287 55 S C 1.193 175.721 174.600 -0.120 0.000 1.281 55 S CA 0.753 58.879 58.200 -0.123 0.000 1.053 55 S CB -1.565 61.604 63.200 -0.051 0.000 1.251 55 S HN 0.835 nan 8.310 nan 0.000 0.659 56 G N -0.292 108.395 108.800 -0.188 0.000 2.662 56 G HA2 0.362 4.320 3.960 -0.003 0.000 0.212 56 G HA3 0.362 4.320 3.960 -0.003 0.000 0.212 56 G C 0.132 174.985 174.900 -0.079 0.000 1.141 56 G CA 0.815 45.834 45.100 -0.135 0.000 0.797 56 G HN 0.613 nan 8.290 nan 0.000 0.531 57 S N -0.292 115.361 115.700 -0.079 0.000 2.502 57 S HA 0.743 5.211 4.470 -0.003 0.000 0.304 57 S C -1.016 173.571 174.600 -0.022 0.000 1.097 57 S CA -0.654 57.527 58.200 -0.032 0.000 1.045 57 S CB 0.926 64.115 63.200 -0.020 0.000 1.019 57 S HN 0.092 nan 8.310 nan 0.000 0.481 58 I N 2.790 123.355 120.570 -0.008 0.000 2.769 58 I HA 0.621 4.789 4.170 -0.003 0.000 0.298 58 I C 0.282 176.369 176.117 -0.050 0.000 1.128 58 I CA -0.798 60.467 61.300 -0.058 0.000 1.031 58 I CB 2.567 40.517 38.000 -0.084 0.000 1.235 58 I HN 0.734 nan 8.210 nan 0.000 0.423 59 G N 3.683 112.432 108.800 -0.085 0.000 2.524 59 G HA2 0.740 4.698 3.960 -0.003 0.000 0.310 59 G HA3 0.740 4.698 3.960 -0.003 0.000 0.310 59 G C -2.034 172.777 174.900 -0.148 0.000 1.279 59 G CA -0.288 44.878 45.100 0.111 0.000 0.974 59 G HN 0.360 nan 8.290 nan 0.000 0.484 60 Y N 0.063 120.492 120.300 0.216 0.000 2.512 60 Y HA 0.642 5.191 4.550 -0.003 0.000 0.348 60 Y C 0.665 176.461 175.900 -0.173 0.000 0.990 60 Y CA -0.687 57.341 58.100 -0.120 0.000 1.033 60 Y CB 2.218 40.652 38.460 -0.043 0.000 1.259 60 Y HN 0.833 nan 8.280 nan 0.000 0.461 61 A N 1.158 123.776 122.820 -0.338 0.000 2.406 61 A HA 0.071 4.389 4.320 -0.003 0.000 0.243 61 A C 1.161 178.751 177.584 0.010 0.000 1.082 61 A CA 0.110 52.087 52.037 -0.100 0.000 0.786 61 A CB 0.166 19.047 19.000 -0.198 0.000 1.029 61 A HN 0.929 nan 8.150 nan 0.000 0.495 62 D N 0.362 120.796 120.400 0.056 0.000 2.144 62 D HA -0.117 4.522 4.640 -0.003 0.000 0.200 62 D C 2.031 178.302 176.300 -0.049 0.000 0.978 62 D CA 1.871 55.886 54.000 0.024 0.000 0.833 62 D CB 0.041 40.870 40.800 0.047 0.000 0.961 62 D HN 0.626 nan 8.370 nan 0.000 0.470 63 S N -0.803 114.850 115.700 -0.078 0.000 2.607 63 S HA 0.011 4.479 4.470 -0.003 0.000 0.224 63 S C 1.690 176.130 174.600 -0.267 0.000 0.969 63 S CA 0.050 58.173 58.200 -0.129 0.000 0.927 63 S CB 0.721 63.863 63.200 -0.096 0.000 0.772 63 S HN 0.043 nan 8.310 nan 0.000 0.533 64 V N 1.050 120.770 119.914 -0.323 0.000 3.539 64 V HA 0.168 4.286 4.120 -0.003 0.000 0.262 64 V C 0.739 176.560 176.094 -0.456 0.000 1.381 64 V CA -0.064 61.869 62.300 -0.611 0.000 1.060 64 V CB 0.159 31.659 31.823 -0.540 0.000 0.842 64 V HN 0.580 nan 8.190 nan 0.000 0.445 65 K N 0.956 121.190 120.400 -0.277 0.000 2.489 65 K HA 0.331 4.649 4.320 -0.003 0.000 0.278 65 K C 1.081 177.535 176.600 -0.243 0.000 1.000 65 K CA 0.775 56.898 56.287 -0.274 0.000 1.012 65 K CB 0.316 32.745 32.500 -0.119 0.000 0.903 65 K HN 0.344 nan 8.250 nan 0.000 0.485 66 G N 2.617 111.251 108.800 -0.276 0.000 2.212 66 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.266 66 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.266 66 G C 0.976 175.806 174.900 -0.116 0.000 0.978 66 G CA 0.581 45.581 45.100 -0.167 0.000 0.632 66 G HN 0.738 nan 8.290 nan 0.000 0.537 67 R N -1.255 119.177 120.500 -0.114 0.000 2.276 67 R HA 0.388 4.726 4.340 -0.003 0.000 0.195 67 R C 0.513 176.987 176.300 0.290 0.000 0.908 67 R CA 0.026 56.156 56.100 0.050 0.000 1.083 67 R CB 0.494 30.805 30.300 0.019 0.000 1.182 67 R HN 0.364 nan 8.270 nan 0.000 0.608 68 F N 0.941 120.777 119.950 -0.191 0.000 2.443 68 F HA 0.370 4.895 4.527 -0.003 0.000 0.335 68 F C -0.032 175.677 175.800 -0.151 0.000 1.104 68 F CA -0.925 56.992 58.000 -0.138 0.000 1.013 68 F CB 2.330 41.287 39.000 -0.072 0.000 1.136 68 F HN -0.248 nan 8.300 nan 0.000 0.470 69 T N 4.590 119.234 114.554 0.150 0.000 2.847 69 T HA 0.358 4.707 4.350 -0.003 0.000 0.291 69 T C -0.478 174.390 174.700 0.281 0.000 0.998 69 T CA -0.413 61.822 62.100 0.226 0.000 0.967 69 T CB 1.424 70.361 68.868 0.115 0.000 0.954 69 T HN 0.410 nan 8.240 nan 0.000 0.441 70 I N 3.651 124.474 120.570 0.421 0.000 2.532 70 I HA 0.626 4.794 4.170 -0.003 0.000 0.292 70 I C 0.077 176.362 176.117 0.281 0.000 1.014 70 I CA 0.232 61.730 61.300 0.331 0.000 1.340 70 I CB 0.715 38.886 38.000 0.286 0.000 1.422 70 I HN 0.801 nan 8.210 nan 0.000 0.528 71 S N 6.845 122.737 115.700 0.321 0.000 2.588 71 S HA 0.707 5.175 4.470 -0.003 0.000 0.269 71 S C -1.051 173.760 174.600 0.351 0.000 1.157 71 S CA -1.067 57.313 58.200 0.300 0.000 0.824 71 S CB 2.058 65.429 63.200 0.285 0.000 1.126 71 S HN 0.876 nan 8.310 nan 0.000 0.464 72 R N 0.217 120.898 120.500 0.302 0.000 2.774 72 R HA 0.716 5.054 4.340 -0.003 0.000 0.272 72 R C -2.143 174.339 176.300 0.303 0.000 1.000 72 R CA -0.750 55.519 56.100 0.281 0.000 0.906 72 R CB 1.599 32.082 30.300 0.304 0.000 1.227 72 R HN 0.584 nan 8.270 nan 0.000 0.468 73 D N 0.924 121.481 120.400 0.261 0.000 2.389 73 D HA 0.212 4.851 4.640 -0.003 0.000 0.256 73 D C -0.315 176.078 176.300 0.155 0.000 1.239 73 D CA -0.492 53.639 54.000 0.219 0.000 0.925 73 D CB 1.255 42.211 40.800 0.259 0.000 1.145 73 D HN 0.511 nan 8.370 nan 0.000 0.542 74 N N 1.933 120.782 118.700 0.248 0.000 2.166 74 N HA -0.125 4.614 4.740 -0.003 0.000 0.186 74 N C 1.642 177.236 175.510 0.140 0.000 1.019 74 N CA 1.223 54.462 53.050 0.315 0.000 0.856 74 N CB 0.036 38.712 38.487 0.316 0.000 0.993 74 N HN 0.531 nan 8.380 nan 0.000 0.426 75 A N 0.827 123.700 122.820 0.088 0.000 1.930 75 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 75 A C 1.932 179.506 177.584 -0.016 0.000 1.175 75 A CA 1.235 53.295 52.037 0.039 0.000 0.627 75 A CB -0.178 18.850 19.000 0.046 0.000 0.815 75 A HN 0.217 nan 8.150 nan 0.000 0.443 76 K N -0.631 119.748 120.400 -0.035 0.000 2.444 76 K HA 0.090 4.408 4.320 -0.003 0.000 0.193 76 K C -0.401 176.048 176.600 -0.252 0.000 1.024 76 K CA 0.049 56.284 56.287 -0.087 0.000 1.077 76 K CB 0.128 32.620 32.500 -0.013 0.000 0.833 76 K HN 0.368 nan 8.250 nan 0.000 0.517 77 K N 1.216 121.377 120.400 -0.399 0.000 3.156 77 K HA -0.152 4.167 4.320 -0.003 0.000 0.266 77 K C -0.939 174.850 176.600 -1.351 0.000 0.966 77 K CA 0.323 55.992 56.287 -1.031 0.000 0.719 77 K CB -1.608 30.492 32.500 -0.665 0.000 1.333 77 K HN 0.050 nan 8.250 nan 0.000 0.468 78 S N 0.242 115.354 115.700 -0.980 0.000 2.542 78 S HA 0.684 5.152 4.470 -0.003 0.000 0.293 78 S C -0.935 173.299 174.600 -0.610 0.000 1.089 78 S CA -0.970 56.794 58.200 -0.726 0.000 0.961 78 S CB 2.168 65.072 63.200 -0.493 0.000 1.062 78 S HN 0.328 nan 8.310 nan 0.000 0.483 79 L N 2.744 123.654 121.223 -0.521 0.000 2.365 79 L HA 0.722 5.061 4.340 -0.003 0.000 0.273 79 L C -1.964 174.735 176.870 -0.286 0.000 1.000 79 L CA -0.300 54.409 54.840 -0.218 0.000 0.819 79 L CB 0.986 43.052 42.059 0.012 0.000 1.284 79 L HN 0.717 nan 8.230 nan 0.000 0.418 80 Y N 4.266 124.825 120.300 0.431 0.000 2.570 80 Y HA 0.734 5.283 4.550 -0.003 0.000 0.345 80 Y C -0.974 175.124 175.900 0.330 0.000 1.014 80 Y CA -0.986 57.333 58.100 0.366 0.000 1.063 80 Y CB 2.024 40.581 38.460 0.163 0.000 1.272 80 Y HN 0.495 nan 8.280 nan 0.000 0.477 81 L N 2.402 123.675 121.223 0.083 0.000 2.457 81 L HA 0.429 4.767 4.340 -0.003 0.000 0.266 81 L C -1.127 175.557 176.870 -0.310 0.000 0.979 81 L CA -0.604 54.053 54.840 -0.305 0.000 0.857 81 L CB 1.479 42.888 42.059 -1.083 0.000 1.213 81 L HN 0.625 nan 8.230 nan 0.000 0.418 82 Q N 4.760 124.455 119.800 -0.176 0.000 2.307 82 Q HA 0.487 4.825 4.340 -0.003 0.000 0.259 82 Q C -1.213 174.576 176.000 -0.350 0.000 0.998 82 Q CA 0.588 56.266 55.803 -0.208 0.000 0.923 82 Q CB 0.824 29.506 28.738 -0.093 0.000 1.196 82 Q HN 0.617 nan 8.270 nan 0.000 0.416 83 M N 4.310 123.609 119.600 -0.501 0.000 2.072 83 M HA 0.435 4.913 4.480 -0.003 0.000 0.331 83 M C -0.778 175.361 176.300 -0.269 0.000 1.004 83 M CA -0.655 54.196 55.300 -0.749 0.000 0.952 83 M CB 1.171 33.090 32.600 -1.135 0.000 1.511 83 M HN 0.463 nan 8.290 nan 0.000 0.422 84 N N 1.209 119.893 118.700 -0.026 0.000 2.384 84 N HA 0.340 5.079 4.740 -0.003 0.000 0.301 84 N C -0.287 175.279 175.510 0.093 0.000 1.133 84 N CA -0.126 52.937 53.050 0.022 0.000 0.853 84 N CB 1.785 40.281 38.487 0.014 0.000 1.241 84 N HN 0.765 nan 8.380 nan 0.000 0.502 85 S N -0.562 115.165 115.700 0.045 0.000 3.292 85 S HA -0.222 4.247 4.470 -0.003 0.000 0.360 85 S C 0.051 174.700 174.600 0.082 0.000 0.930 85 S CA 0.181 58.408 58.200 0.047 0.000 1.317 85 S CB -2.097 61.120 63.200 0.029 0.000 0.920 85 S HN 0.480 nan 8.310 nan 0.000 0.540 86 L N 1.032 122.303 121.223 0.081 0.000 2.439 86 L HA 0.476 4.814 4.340 -0.003 0.000 0.269 86 L C 1.132 178.054 176.870 0.086 0.000 1.179 86 L CA -0.048 54.860 54.840 0.113 0.000 0.828 86 L CB 0.454 42.552 42.059 0.065 0.000 1.106 86 L HN 0.486 nan 8.230 nan 0.000 0.467 87 R N 0.693 121.254 120.500 0.102 0.000 2.854 87 R HA 0.465 4.804 4.340 -0.003 0.000 0.271 87 R C 0.710 177.065 176.300 0.091 0.000 0.996 87 R CA 0.050 56.196 56.100 0.075 0.000 0.961 87 R CB 1.602 31.934 30.300 0.054 0.000 1.182 87 R HN 0.687 nan 8.270 nan 0.000 0.479 88 A N 1.707 124.574 122.820 0.078 0.000 1.927 88 A HA -0.235 4.083 4.320 -0.003 0.000 0.220 88 A C 1.393 179.040 177.584 0.105 0.000 1.185 88 A CA 2.138 54.231 52.037 0.092 0.000 0.639 88 A CB -0.602 18.442 19.000 0.073 0.000 0.820 88 A HN 0.825 nan 8.150 nan 0.000 0.451 89 E N -0.343 119.909 120.200 0.087 0.000 2.512 89 E HA -0.107 4.242 4.350 -0.003 0.000 0.195 89 E C -0.116 176.553 176.600 0.114 0.000 1.083 89 E CA 0.842 57.294 56.400 0.087 0.000 0.873 89 E CB -0.300 29.434 29.700 0.058 0.000 0.897 89 E HN 0.570 nan 8.360 nan 0.000 0.514 90 D N 1.329 121.824 120.400 0.159 0.000 2.350 90 D HA 0.005 4.644 4.640 -0.003 0.000 0.213 90 D C -0.081 176.406 176.300 0.312 0.000 1.031 90 D CA 0.290 54.449 54.000 0.265 0.000 0.861 90 D CB 0.228 41.227 40.800 0.332 0.000 0.926 90 D HN 0.050 nan 8.370 nan 0.000 0.520 91 T N 1.661 116.345 114.554 0.216 0.000 2.831 91 T HA 0.368 4.717 4.350 -0.003 0.000 0.291 91 T C 0.225 175.042 174.700 0.196 0.000 0.981 91 T CA 0.177 62.400 62.100 0.206 0.000 1.174 91 T CB 0.620 69.587 68.868 0.165 0.000 0.929 91 T HN 0.156 nan 8.240 nan 0.000 0.532 92 A N 3.605 126.571 122.820 0.243 0.000 2.544 92 A HA 0.562 4.880 4.320 -0.003 0.000 0.291 92 A C -1.351 176.320 177.584 0.146 0.000 1.055 92 A CA -0.842 51.258 52.037 0.104 0.000 0.651 92 A CB 0.792 19.712 19.000 -0.134 0.000 1.296 92 A HN 0.703 nan 8.150 nan 0.000 0.431 93 L N 1.309 122.540 121.223 0.014 0.000 2.319 93 L HA 0.439 4.777 4.340 -0.003 0.000 0.280 93 L C -1.390 175.421 176.870 -0.097 0.000 1.099 93 L CA -0.190 54.632 54.840 -0.030 0.000 0.828 93 L CB 0.356 42.322 42.059 -0.156 0.000 1.150 93 L HN 0.735 nan 8.230 nan 0.000 0.442 94 Y N 4.149 124.423 120.300 -0.044 0.000 2.331 94 Y HA 0.328 4.877 4.550 -0.003 0.000 0.338 94 Y C -0.456 175.571 175.900 0.211 0.000 0.976 94 Y CA -0.282 57.902 58.100 0.141 0.000 1.137 94 Y CB 0.944 39.481 38.460 0.128 0.000 1.172 94 Y HN 0.356 nan 8.280 nan 0.000 0.478 95 Y N 2.094 122.708 120.300 0.523 0.000 2.361 95 Y HA 0.474 5.022 4.550 -0.003 0.000 0.332 95 Y C 0.427 176.469 175.900 0.236 0.000 1.101 95 Y CA -1.092 57.262 58.100 0.423 0.000 1.137 95 Y CB 1.102 39.870 38.460 0.513 0.000 1.207 95 Y HN 0.671 nan 8.280 nan 0.000 0.463 96 c N 0.997 119.605 118.600 0.014 0.000 2.370 96 c HA 0.988 5.556 4.570 -0.003 0.000 0.354 96 c C -0.053 173.869 174.090 -0.281 0.000 1.218 96 c CA -0.754 55.291 56.329 -0.474 0.000 2.154 96 c CB 0.034 41.986 42.510 -0.929 0.000 2.391 96 c HN 0.968 nan 8.230 nan 0.000 0.540 97 A N 2.621 125.198 122.820 -0.405 0.000 2.488 97 A HA 0.708 5.026 4.320 -0.003 0.000 0.298 97 A C -0.805 176.591 177.584 -0.313 0.000 1.044 97 A CA -0.516 51.168 52.037 -0.589 0.000 0.693 97 A CB 1.070 19.197 19.000 -1.454 0.000 1.272 97 A HN 1.030 nan 8.150 nan 0.000 0.402 98 K N 1.931 122.135 120.400 -0.326 0.000 2.172 98 K HA 0.330 4.649 4.320 -0.003 0.000 0.276 98 K C -1.018 175.477 176.600 -0.174 0.000 1.013 98 K CA -0.231 55.906 56.287 -0.249 0.000 0.913 98 K CB 0.797 33.018 32.500 -0.464 0.000 1.055 98 K HN 0.769 nan 8.250 nan 0.000 0.461 99 D N 2.576 122.963 120.400 -0.022 0.000 2.283 99 D HA 0.103 4.741 4.640 -0.003 0.000 0.248 99 D C 1.390 177.706 176.300 0.028 0.000 1.072 99 D CA -0.312 53.748 54.000 0.100 0.000 0.929 99 D CB 0.846 41.824 40.800 0.295 0.000 1.182 99 D HN 0.574 nan 8.370 nan 0.000 0.433 100 I N -0.265 120.335 120.570 0.051 0.000 2.928 100 I HA 0.032 4.201 4.170 -0.003 0.000 0.266 100 I C 0.900 177.147 176.117 0.216 0.000 1.234 100 I CA 0.056 61.402 61.300 0.076 0.000 1.483 100 I CB -0.234 37.792 38.000 0.043 0.000 1.097 100 I HN 0.298 nan 8.210 nan 0.000 0.455 101 Q N 2.124 122.041 119.800 0.195 0.000 2.269 101 Q HA -0.094 4.244 4.340 -0.003 0.000 0.300 101 Q C -1.480 174.648 176.000 0.213 0.000 1.070 101 Q CA 0.551 56.423 55.803 0.115 0.000 0.957 101 Q CB 0.298 29.068 28.738 0.052 0.000 1.131 101 Q HN 0.584 nan 8.270 nan 0.000 0.377 102 Y N 3.353 123.629 120.300 -0.039 0.000 2.422 102 Y HA 0.346 4.894 4.550 -0.003 0.000 0.344 102 Y C 0.408 176.209 175.900 -0.164 0.000 1.097 102 Y CA 0.320 58.358 58.100 -0.103 0.000 1.307 102 Y CB 0.705 39.115 38.460 -0.082 0.000 1.102 102 Y HN 0.873 nan 8.280 nan 0.000 0.520 103 G N 3.592 112.089 108.800 -0.505 0.000 2.203 103 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.263 103 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.263 103 G C -0.440 174.197 174.900 -0.439 0.000 1.012 103 G CA 0.961 45.773 45.100 -0.480 0.000 0.749 103 G HN 0.975 nan 8.290 nan 0.000 0.512 104 N N -2.147 116.279 118.700 -0.458 0.000 3.278 104 N HA 0.592 5.331 4.740 -0.003 0.000 0.307 104 N C -0.259 174.823 175.510 -0.714 0.000 1.551 104 N CA -1.414 51.249 53.050 -0.646 0.000 0.794 104 N CB 0.299 38.441 38.487 -0.575 0.000 1.770 104 N HN -0.043 nan 8.380 nan 0.000 0.612 105 Y N -1.318 118.744 120.300 -0.396 0.000 2.708 105 Y HA 0.394 4.942 4.550 -0.003 0.000 0.287 105 Y C -0.638 174.965 175.900 -0.495 0.000 1.145 105 Y CA -0.723 57.106 58.100 -0.452 0.000 1.249 105 Y CB -0.456 37.956 38.460 -0.080 0.000 1.152 105 Y HN 0.333 nan 8.280 nan 0.000 0.532 106 Y N 0.589 120.652 120.300 -0.395 0.000 2.436 106 Y HA 0.251 4.800 4.550 -0.003 0.000 0.343 106 Y C -0.493 175.185 175.900 -0.371 0.000 1.008 106 Y CA -1.271 56.680 58.100 -0.248 0.000 1.241 106 Y CB -0.448 37.945 38.460 -0.112 0.000 1.153 106 Y HN 0.102 nan 8.280 nan 0.000 0.521 107 Y N 0.852 121.285 120.300 0.222 0.000 2.376 107 Y HA 0.729 5.278 4.550 -0.003 0.000 0.340 107 Y C 0.503 176.442 175.900 0.064 0.000 0.965 107 Y CA -1.091 57.087 58.100 0.129 0.000 1.078 107 Y CB 2.515 41.029 38.460 0.091 0.000 1.193 107 Y HN 0.672 nan 8.280 nan 0.000 0.452 108 G N 2.666 111.587 108.800 0.202 0.000 2.503 108 G HA2 0.386 4.345 3.960 -0.003 0.000 0.305 108 G HA3 0.386 4.345 3.960 -0.003 0.000 0.305 108 G C -1.651 173.288 174.900 0.065 0.000 1.575 108 G CA -1.060 44.101 45.100 0.100 0.000 0.890 108 G HN 0.453 nan 8.290 nan 0.000 0.612 109 M N 2.990 122.616 119.600 0.044 0.000 2.152 109 M HA 0.235 4.714 4.480 -0.003 0.000 0.354 109 M C 0.598 176.951 176.300 0.089 0.000 1.173 109 M CA -0.744 54.519 55.300 -0.061 0.000 1.110 109 M CB 1.182 33.610 32.600 -0.286 0.000 1.366 109 M HN 0.695 nan 8.290 nan 0.000 0.415 110 D N 1.239 121.621 120.400 -0.030 0.000 2.301 110 D HA 0.038 4.676 4.640 -0.003 0.000 0.206 110 D C 0.175 176.484 176.300 0.015 0.000 0.979 110 D CA 0.518 54.522 54.000 0.008 0.000 0.874 110 D CB 0.397 41.148 40.800 -0.082 0.000 0.968 110 D HN 0.308 nan 8.370 nan 0.000 0.510 111 V N 0.677 120.512 119.914 -0.131 0.000 2.487 111 V HA 0.437 4.555 4.120 -0.003 0.000 0.298 111 V C -1.217 174.805 176.094 -0.120 0.000 1.028 111 V CA -0.896 61.338 62.300 -0.110 0.000 0.860 111 V CB 1.587 33.203 31.823 -0.345 0.000 0.991 111 V HN 0.043 nan 8.190 nan 0.000 0.427 112 W N 1.857 123.099 121.300 -0.097 0.000 2.882 112 W HA 0.776 5.434 4.660 -0.003 0.000 0.345 112 W C 0.670 177.211 176.519 0.036 0.000 1.125 112 W CA -0.372 56.941 57.345 -0.052 0.000 1.167 112 W CB 1.773 31.142 29.460 -0.153 0.000 1.431 112 W HN 0.771 nan 8.180 nan 0.000 0.543 113 G N -0.010 109.012 108.800 0.369 0.000 2.510 113 G HA2 0.205 4.163 3.960 -0.003 0.000 0.280 113 G HA3 0.205 4.163 3.960 -0.003 0.000 0.280 113 G C 0.056 175.215 174.900 0.431 0.000 1.386 113 G CA -0.243 45.049 45.100 0.321 0.000 1.047 113 G HN 0.547 nan 8.290 nan 0.000 0.527 114 Q N -1.691 118.292 119.800 0.306 0.000 2.391 114 Q HA 0.373 4.711 4.340 -0.003 0.000 0.211 114 Q C 0.899 176.993 176.000 0.156 0.000 0.908 114 Q CA 0.791 56.751 55.803 0.261 0.000 0.920 114 Q CB 0.273 29.098 28.738 0.144 0.000 1.056 114 Q HN 1.176 nan 8.270 nan 0.000 0.523 115 G N -0.048 108.802 108.800 0.084 0.000 2.650 115 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.686 115 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.686 115 G C -0.804 174.095 174.900 -0.001 0.000 1.205 115 G CA -0.284 44.731 45.100 -0.141 0.000 0.781 115 G HN 0.050 nan 8.290 nan 0.000 0.648 116 T N -0.041 114.552 114.554 0.064 0.000 2.841 116 T HA 0.746 5.095 4.350 -0.003 0.000 0.283 116 T C 0.577 175.320 174.700 0.072 0.000 1.000 116 T CA 0.689 62.830 62.100 0.068 0.000 0.977 116 T CB 1.242 70.163 68.868 0.089 0.000 0.979 116 T HN 1.835 nan 8.240 nan 0.000 0.446 117 T N 2.767 117.341 114.554 0.034 0.000 2.799 117 T HA 0.620 4.968 4.350 -0.003 0.000 0.286 117 T C -0.523 174.200 174.700 0.038 0.000 0.973 117 T CA -0.539 61.593 62.100 0.054 0.000 1.035 117 T CB 0.557 69.434 68.868 0.016 0.000 0.932 117 T HN 0.353 nan 8.240 nan 0.000 0.469 118 V N 5.275 125.249 119.914 0.099 0.000 2.384 118 V HA 0.477 4.595 4.120 -0.003 0.000 0.287 118 V C 0.247 176.388 176.094 0.077 0.000 1.020 118 V CA -0.683 61.633 62.300 0.028 0.000 0.850 118 V CB 1.733 33.504 31.823 -0.087 0.000 0.987 118 V HN 1.123 nan 8.190 nan 0.000 0.436 119 T N 4.487 119.063 114.554 0.038 0.000 2.791 119 T HA 0.489 4.838 4.350 -0.003 0.000 0.288 119 T C -0.365 174.391 174.700 0.094 0.000 0.999 119 T CA -0.422 61.720 62.100 0.070 0.000 0.952 119 T CB 1.388 70.265 68.868 0.014 0.000 0.938 119 T HN 0.296 nan 8.240 nan 0.000 0.444 120 V N 3.238 123.229 119.914 0.128 0.000 2.311 120 V HA 0.732 4.851 4.120 -0.003 0.000 0.275 120 V C 0.113 176.299 176.094 0.154 0.000 1.022 120 V CA -0.421 61.951 62.300 0.119 0.000 0.830 120 V CB 0.894 32.779 31.823 0.103 0.000 1.012 120 V HN 0.927 nan 8.190 nan 0.000 0.452 121 S N 2.774 118.573 115.700 0.165 0.000 2.537 121 S HA 0.412 4.880 4.470 -0.003 0.000 0.270 121 S C 0.790 175.452 174.600 0.103 0.000 1.142 121 S CA -0.228 58.072 58.200 0.166 0.000 0.870 121 S CB 2.386 65.793 63.200 0.345 0.000 1.112 121 S HN 0.526 nan 8.310 nan 0.000 0.466 122 S N 1.835 117.555 115.700 0.034 0.000 2.436 122 S HA 0.216 4.684 4.470 -0.003 0.000 0.228 122 S C 0.988 175.581 174.600 -0.012 0.000 1.014 122 S CA 0.697 58.902 58.200 0.008 0.000 0.950 122 S CB -0.335 62.855 63.200 -0.016 0.000 0.784 122 S HN 0.982 nan 8.310 nan 0.000 0.504 123 A N 2.633 125.397 122.820 -0.093 0.000 2.520 123 A HA 0.413 4.732 4.320 -0.003 0.000 0.245 123 A C 0.650 178.252 177.584 0.031 0.000 1.072 123 A CA -0.480 51.439 52.037 -0.197 0.000 0.761 123 A CB 0.059 18.637 19.000 -0.703 0.000 1.004 123 A HN 0.403 nan 8.150 nan 0.000 0.499 124 S N 1.898 117.633 115.700 0.059 0.000 2.585 124 S HA 0.437 4.905 4.470 -0.003 0.000 0.273 124 S C 0.593 175.365 174.600 0.285 0.000 1.339 124 S CA 0.024 58.314 58.200 0.150 0.000 1.028 124 S CB 0.691 63.943 63.200 0.086 0.000 0.906 124 S HN 1.352 nan 8.310 nan 0.000 0.528 125 T N -0.616 114.101 114.554 0.270 0.000 2.930 125 T HA 0.303 4.651 4.350 -0.003 0.000 0.306 125 T C -0.480 174.381 174.700 0.269 0.000 1.045 125 T CA -0.491 61.793 62.100 0.307 0.000 1.134 125 T CB 0.149 69.126 68.868 0.181 0.000 0.961 125 T HN 0.779 nan 8.240 nan 0.000 0.545 126 K N 2.557 123.159 120.400 0.337 0.000 2.565 126 K HA 0.518 4.836 4.320 -0.003 0.000 0.249 126 K C 0.284 177.026 176.600 0.238 0.000 0.958 126 K CA -0.804 55.630 56.287 0.244 0.000 0.806 126 K CB 1.507 34.127 32.500 0.200 0.000 1.194 126 K HN 0.939 nan 8.250 nan 0.000 0.434 127 G N 4.003 112.915 108.800 0.186 0.000 2.544 127 G HA2 0.251 4.209 3.960 -0.003 0.000 0.242 127 G HA3 0.251 4.209 3.960 -0.003 0.000 0.242 127 G C -2.332 172.575 174.900 0.012 0.000 1.247 127 G CA -0.869 44.300 45.100 0.114 0.000 0.840 127 G HN 0.427 nan 8.290 nan 0.000 0.578 128 P HA 0.207 nan 4.420 nan 0.000 0.274 128 P C -0.385 176.853 177.300 -0.103 0.000 1.237 128 P CA -0.338 62.730 63.100 -0.054 0.000 0.793 128 P CB 1.244 32.836 31.700 -0.179 0.000 0.977 129 S N 0.133 115.741 115.700 -0.154 0.000 2.489 129 S HA 0.393 4.862 4.470 -0.003 0.000 0.291 129 S C -0.157 174.074 174.600 -0.616 0.000 1.151 129 S CA -0.610 57.350 58.200 -0.401 0.000 1.082 129 S CB 0.811 63.728 63.200 -0.472 0.000 1.019 129 S HN 0.190 nan 8.310 nan 0.000 0.492 130 V N 4.460 123.989 119.914 -0.642 0.000 2.357 130 V HA 0.508 4.627 4.120 -0.003 0.000 0.284 130 V C -1.150 174.629 176.094 -0.525 0.000 1.018 130 V CA -0.550 61.465 62.300 -0.476 0.000 0.841 130 V CB 0.308 31.985 31.823 -0.243 0.000 0.991 130 V HN 0.715 nan 8.190 nan 0.000 0.437 131 F N 6.159 126.130 119.950 0.035 0.000 2.480 131 F HA 0.662 5.188 4.527 -0.001 0.000 0.329 131 F C -2.102 173.734 175.800 0.060 0.000 1.091 131 F CA -3.096 54.930 58.000 0.043 0.000 0.972 131 F CB 1.636 40.663 39.000 0.045 0.000 1.150 131 F HN 0.273 nan 8.300 nan 0.000 0.467 132 P HA 0.260 nan 4.420 nan 0.000 0.278 132 P C -0.946 176.463 177.300 0.181 0.000 1.238 132 P CA -0.219 62.997 63.100 0.193 0.000 0.794 132 P CB 1.280 33.075 31.700 0.158 0.000 0.955 133 L N 2.092 123.421 121.223 0.177 0.000 2.321 133 L HA 0.466 4.804 4.340 -0.003 0.000 0.272 133 L C 0.815 177.751 176.870 0.109 0.000 1.050 133 L CA -0.811 54.109 54.840 0.133 0.000 0.893 133 L CB 0.710 42.853 42.059 0.140 0.000 1.272 133 L HN 0.360 nan 8.230 nan 0.000 0.435 134 A N 5.144 128.016 122.820 0.087 0.000 2.425 134 A HA 0.560 4.878 4.320 -0.003 0.000 0.249 134 A C -2.066 175.541 177.584 0.039 0.000 1.084 134 A CA -1.028 51.051 52.037 0.070 0.000 0.781 134 A CB -0.298 18.741 19.000 0.066 0.000 1.019 134 A HN 0.418 nan 8.150 nan 0.000 0.490 135 P HA 0.162 nan 4.420 nan 0.000 0.268 135 P C 0.601 177.907 177.300 0.010 0.000 1.204 135 P CA 0.346 63.445 63.100 -0.001 0.000 0.768 135 P CB 0.484 32.175 31.700 -0.014 0.000 0.842 144 T N -1.304 113.243 114.554 -0.011 0.000 2.824 144 T HA 0.791 5.139 4.350 -0.003 0.000 0.282 144 T C 0.150 174.832 174.700 -0.030 0.000 0.993 144 T CA 0.657 62.744 62.100 -0.022 0.000 0.967 144 T CB 1.101 69.955 68.868 -0.022 0.000 0.960 144 T HN 1.776 nan 8.240 nan 0.000 0.441 145 A N 3.089 125.880 122.820 -0.048 0.000 2.299 145 A HA 0.987 5.305 4.320 -0.003 0.000 0.332 145 A C -0.014 177.513 177.584 -0.095 0.000 1.131 145 A CA -0.632 51.369 52.037 -0.060 0.000 0.844 145 A CB 1.072 20.035 19.000 -0.062 0.000 1.251 145 A HN 1.452 nan 8.150 nan 0.000 0.486 146 A N 0.094 122.861 122.820 -0.087 0.000 2.386 146 A HA 0.785 5.103 4.320 -0.003 0.000 0.311 146 A C -0.767 176.749 177.584 -0.113 0.000 1.068 146 A CA -0.411 51.562 52.037 -0.106 0.000 0.743 146 A CB 0.875 19.849 19.000 -0.043 0.000 1.258 146 A HN 2.001 nan 8.150 nan 0.000 0.429 147 L N -0.850 120.272 121.223 -0.169 0.000 2.491 147 L HA 1.098 5.437 4.340 -0.003 0.000 0.254 147 L C 0.007 176.840 176.870 -0.063 0.000 1.048 147 L CA -0.077 54.696 54.840 -0.111 0.000 0.855 147 L CB 1.488 43.439 42.059 -0.179 0.000 1.466 147 L HN 1.464 nan 8.230 nan 0.000 0.409 148 G N -1.409 107.476 108.800 0.142 0.000 2.489 148 G HA2 0.555 4.513 3.960 -0.003 0.000 0.305 148 G HA3 0.555 4.513 3.960 -0.003 0.000 0.305 148 G C -2.069 173.113 174.900 0.470 0.000 1.311 148 G CA -0.363 44.964 45.100 0.377 0.000 0.813 148 G HN 0.808 nan 8.290 nan 0.000 0.480 149 c N -0.382 118.477 118.600 0.433 0.000 2.482 149 c HA 0.695 5.264 4.570 -0.003 0.000 0.317 149 c C -0.379 173.833 174.090 0.204 0.000 1.197 149 c CA -0.562 55.903 56.329 0.227 0.000 1.432 149 c CB 0.670 43.203 42.510 0.037 0.000 2.062 149 c HN 0.793 nan 8.230 nan 0.000 0.471 150 L N 4.561 125.901 121.223 0.195 0.000 2.264 150 L HA 0.666 5.004 4.340 -0.003 0.000 0.289 150 L C -0.522 176.431 176.870 0.139 0.000 1.044 150 L CA 0.282 55.247 54.840 0.208 0.000 0.807 150 L CB 1.038 43.266 42.059 0.282 0.000 1.192 150 L HN 0.527 nan 8.230 nan 0.000 0.425 151 V N 5.951 125.944 119.914 0.132 0.000 2.294 151 V HA 0.432 4.550 4.120 -0.003 0.000 0.272 151 V C 0.134 176.356 176.094 0.213 0.000 1.027 151 V CA -0.636 61.709 62.300 0.075 0.000 0.823 151 V CB 0.597 32.427 31.823 0.011 0.000 1.030 151 V HN 0.688 nan 8.190 nan 0.000 0.457 152 K N 2.707 123.199 120.400 0.154 0.000 2.221 152 K HA 0.432 4.750 4.320 -0.003 0.000 0.258 152 K C -0.829 175.887 176.600 0.194 0.000 0.944 152 K CA -0.572 55.843 56.287 0.214 0.000 0.823 152 K CB 1.186 33.864 32.500 0.297 0.000 1.113 152 K HN 0.663 nan 8.250 nan 0.000 0.431 153 D N 2.087 122.569 120.400 0.137 0.000 2.872 153 D HA -0.203 4.436 4.640 -0.003 0.000 0.248 153 D C -1.225 175.148 176.300 0.122 0.000 1.104 153 D CA 1.089 55.134 54.000 0.075 0.000 0.784 153 D CB -1.447 39.406 40.800 0.089 0.000 1.036 153 D HN 0.481 nan 8.370 nan 0.000 0.426 154 Y N -1.510 118.815 120.300 0.043 0.000 2.562 154 Y HA 0.809 5.357 4.550 -0.003 0.000 0.343 154 Y C -1.030 175.008 175.900 0.229 0.000 1.025 154 Y CA -1.715 56.369 58.100 -0.026 0.000 1.082 154 Y CB 1.639 39.870 38.460 -0.381 0.000 1.264 154 Y HN -0.031 nan 8.280 nan 0.000 0.478 155 F N 3.951 124.036 119.950 0.226 0.000 2.615 155 F HA 0.707 5.232 4.527 -0.003 0.000 0.312 155 F C -3.006 173.042 175.800 0.414 0.000 1.119 155 F CA -2.304 55.876 58.000 0.301 0.000 0.979 155 F CB 2.471 41.566 39.000 0.158 0.000 1.266 155 F HN 0.428 nan 8.300 nan 0.000 0.444 156 P HA 0.267 nan 4.420 nan 0.000 0.310 156 P C -1.046 176.235 177.300 -0.031 0.000 1.309 156 P CA -0.320 62.293 63.100 -0.810 0.000 0.769 156 P CB 1.013 32.086 31.700 -1.045 0.000 1.327 157 E N 0.108 120.158 120.200 -0.250 0.000 2.404 157 E HA 0.201 4.549 4.350 -0.003 0.000 0.261 157 E C -1.777 174.786 176.600 -0.062 0.000 1.074 157 E CA -1.028 55.297 56.400 -0.126 0.000 0.917 157 E CB -0.329 29.139 29.700 -0.386 0.000 0.965 157 E HN 0.428 nan 8.360 nan 0.000 0.433 158 P HA 0.309 nan 4.420 nan 0.000 0.287 158 P C -1.046 176.287 177.300 0.055 0.000 1.292 158 P CA -0.618 62.495 63.100 0.021 0.000 0.879 158 P CB 1.178 32.864 31.700 -0.023 0.000 1.214 159 V N 0.435 120.311 119.914 -0.063 0.000 2.628 159 V HA 0.540 4.658 4.120 -0.003 0.000 0.306 159 V C 0.203 176.231 176.094 -0.109 0.000 1.045 159 V CA -0.261 61.919 62.300 -0.200 0.000 0.905 159 V CB 1.917 33.339 31.823 -0.669 0.000 0.997 159 V HN 0.889 nan 8.190 nan 0.000 0.436 160 T N 2.144 116.639 114.554 -0.098 0.000 2.855 160 T HA 0.817 5.165 4.350 -0.003 0.000 0.281 160 T C -0.908 173.735 174.700 -0.096 0.000 1.007 160 T CA -0.664 61.392 62.100 -0.072 0.000 1.009 160 T CB 1.662 70.498 68.868 -0.053 0.000 0.983 160 T HN 0.358 nan 8.240 nan 0.000 0.455 161 V N 2.795 122.662 119.914 -0.078 0.000 2.540 161 V HA 0.788 4.906 4.120 -0.003 0.000 0.302 161 V C 0.168 176.199 176.094 -0.105 0.000 1.035 161 V CA -0.804 61.418 62.300 -0.131 0.000 0.873 161 V CB 1.570 33.322 31.823 -0.119 0.000 0.992 161 V HN 1.273 nan 8.190 nan 0.000 0.428 162 S N 2.684 118.276 115.700 -0.180 0.000 2.634 162 S HA 0.818 5.286 4.470 -0.003 0.000 0.296 162 S C -1.698 172.760 174.600 -0.237 0.000 1.104 162 S CA -0.750 57.395 58.200 -0.091 0.000 0.920 162 S CB 1.872 65.054 63.200 -0.029 0.000 1.111 162 S HN 0.542 nan 8.310 nan 0.000 0.493 163 W N 0.911 122.218 121.300 0.012 0.000 2.587 163 W HA 0.527 5.185 4.660 -0.003 0.000 0.324 163 W C -0.158 176.383 176.519 0.037 0.000 1.040 163 W CA -0.251 57.117 57.345 0.038 0.000 1.222 163 W CB 0.913 30.405 29.460 0.054 0.000 1.381 163 W HN 0.838 nan 8.180 nan 0.000 0.483 164 N N 1.976 120.826 118.700 0.250 0.000 2.714 164 N HA -0.240 4.499 4.740 -0.003 0.000 0.252 164 N C 0.207 175.760 175.510 0.072 0.000 1.014 164 N CA 1.612 54.745 53.050 0.138 0.000 0.735 164 N CB -1.686 36.884 38.487 0.139 0.000 0.924 164 N HN 0.535 nan 8.380 nan 0.000 0.540 165 S N -2.561 113.160 115.700 0.035 0.000 3.473 165 S HA -0.162 4.306 4.470 -0.003 0.000 0.339 165 S C 1.354 175.968 174.600 0.023 0.000 1.148 165 S CA 1.915 60.121 58.200 0.010 0.000 0.969 165 S CB -1.451 61.750 63.200 0.002 0.000 0.936 165 S HN 1.630 nan 8.310 nan 0.000 0.530 166 G N -0.791 108.038 108.800 0.049 0.000 2.194 166 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.236 166 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.236 166 G C 0.746 175.681 174.900 0.057 0.000 0.987 166 G CA 0.791 45.922 45.100 0.051 0.000 0.635 166 G HN 1.619 nan 8.290 nan 0.000 0.520 167 A N -0.904 121.953 122.820 0.063 0.000 2.119 167 A HA 0.615 4.933 4.320 -0.003 0.000 0.216 167 A C 1.032 178.657 177.584 0.068 0.000 1.152 167 A CA 1.539 53.607 52.037 0.052 0.000 0.708 167 A CB 0.100 19.122 19.000 0.037 0.000 0.805 167 A HN 1.249 nan 8.150 nan 0.000 0.460 168 L N 0.613 121.906 121.223 0.116 0.000 2.298 168 L HA 0.533 4.872 4.340 -0.003 0.000 0.284 168 L C 0.800 177.730 176.870 0.101 0.000 1.013 168 L CA 0.891 55.801 54.840 0.118 0.000 0.824 168 L CB 1.578 43.750 42.059 0.189 0.000 1.221 168 L HN 0.273 nan 8.230 nan 0.000 0.418 169 T N -0.957 113.616 114.554 0.032 0.000 3.105 169 T HA 0.179 4.527 4.350 -0.003 0.000 0.257 169 T C 0.754 175.417 174.700 -0.063 0.000 0.949 169 T CA 0.334 62.437 62.100 0.004 0.000 0.959 169 T CB -0.199 68.674 68.868 0.009 0.000 1.205 169 T HN 0.444 nan 8.240 nan 0.000 0.496 170 S N 0.755 116.418 115.700 -0.062 0.000 2.549 170 S HA 0.458 4.926 4.470 -0.003 0.000 0.283 170 S C 1.640 176.151 174.600 -0.149 0.000 1.320 170 S CA 0.830 58.976 58.200 -0.090 0.000 1.058 170 S CB -0.235 62.933 63.200 -0.053 0.000 0.882 170 S HN 1.431 nan 8.310 nan 0.000 0.498 171 G N 2.873 111.553 108.800 -0.201 0.000 2.184 171 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.264 171 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.264 171 G C 0.177 174.807 174.900 -0.450 0.000 0.975 171 G CA 0.249 45.185 45.100 -0.272 0.000 0.642 171 G HN 0.936 nan 8.290 nan 0.000 0.536 172 V N 2.507 122.160 119.914 -0.436 0.000 2.572 172 V HA 0.426 4.544 4.120 -0.003 0.000 0.291 172 V C 0.294 176.010 176.094 -0.630 0.000 1.039 172 V CA -0.198 61.851 62.300 -0.419 0.000 1.055 172 V CB 1.129 32.846 31.823 -0.177 0.000 0.969 172 V HN 0.370 nan 8.190 nan 0.000 0.482 173 H N 2.356 121.327 119.070 -0.165 0.000 2.970 173 H HA 0.332 4.887 4.556 -0.003 0.000 0.315 173 H C -0.392 174.733 175.328 -0.337 0.000 0.992 173 H CA -0.453 55.391 56.048 -0.340 0.000 1.363 173 H CB 1.668 31.114 29.762 -0.527 0.000 1.532 173 H HN 0.542 nan 8.280 nan 0.000 0.514 174 T N 4.976 119.451 114.554 -0.131 0.000 2.753 174 T HA 0.264 4.612 4.350 -0.003 0.000 0.297 174 T C 0.426 175.076 174.700 -0.082 0.000 0.981 174 T CA -0.418 61.677 62.100 -0.007 0.000 0.956 174 T CB -0.065 68.848 68.868 0.074 0.000 0.936 174 T HN 0.183 nan 8.240 nan 0.000 0.463 175 F N 4.748 124.780 119.950 0.136 0.000 2.389 175 F HA 0.333 4.859 4.527 -0.002 0.000 0.337 175 F C -1.363 174.497 175.800 0.100 0.000 1.112 175 F CA -2.271 55.794 58.000 0.109 0.000 1.192 175 F CB 0.278 39.338 39.000 0.099 0.000 1.185 175 F HN 0.344 nan 8.300 nan 0.000 0.552 176 P HA 0.053 nan 4.420 nan 0.000 0.264 176 P C -0.706 176.719 177.300 0.208 0.000 1.183 176 P CA -0.238 62.976 63.100 0.189 0.000 0.763 176 P CB 0.337 32.130 31.700 0.155 0.000 0.807 177 A N 3.200 126.128 122.820 0.180 0.000 2.448 177 A HA 0.334 4.652 4.320 -0.003 0.000 0.239 177 A C -0.000 177.713 177.584 0.216 0.000 1.080 177 A CA -0.130 52.035 52.037 0.213 0.000 0.779 177 A CB 0.091 19.202 19.000 0.185 0.000 1.026 177 A HN 0.394 nan 8.150 nan 0.000 0.499 178 V N 2.040 122.088 119.914 0.224 0.000 2.604 178 V HA 0.334 4.452 4.120 -0.003 0.000 0.305 178 V C -0.447 175.741 176.094 0.158 0.000 1.043 178 V CA -0.590 61.813 62.300 0.171 0.000 0.888 178 V CB 1.541 33.418 31.823 0.090 0.000 0.995 178 V HN 0.807 nan 8.190 nan 0.000 0.429 179 L N 5.210 126.482 121.223 0.081 0.000 2.283 179 L HA 0.409 4.748 4.340 -0.003 0.000 0.287 179 L C 0.328 177.110 176.870 -0.147 0.000 1.073 179 L CA 0.558 55.279 54.840 -0.198 0.000 0.822 179 L CB 0.606 42.546 42.059 -0.199 0.000 1.186 179 L HN 0.712 nan 8.230 nan 0.000 0.436 180 Q N 1.968 121.661 119.800 -0.179 0.000 2.417 180 Q HA 0.124 4.463 4.340 -0.003 0.000 0.241 180 Q C 1.369 177.295 176.000 -0.123 0.000 1.008 180 Q CA 0.491 56.226 55.803 -0.114 0.000 0.901 180 Q CB 0.900 29.582 28.738 -0.094 0.000 1.259 180 Q HN 0.833 nan 8.270 nan 0.000 0.489 181 S N -0.213 115.437 115.700 -0.083 0.000 2.465 181 S HA -0.176 4.292 4.470 -0.003 0.000 0.241 181 S C 1.616 176.162 174.600 -0.090 0.000 1.000 181 S CA 1.423 59.578 58.200 -0.076 0.000 0.964 181 S CB -0.314 62.855 63.200 -0.052 0.000 0.763 181 S HN 0.664 nan 8.310 nan 0.000 0.512 182 S N 0.061 115.701 115.700 -0.101 0.000 2.561 182 S HA 0.376 4.845 4.470 -0.003 0.000 0.225 182 S C 1.717 176.224 174.600 -0.154 0.000 0.977 182 S CA 0.599 58.736 58.200 -0.105 0.000 0.926 182 S CB -0.843 62.307 63.200 -0.083 0.000 0.769 182 S HN 1.564 nan 8.310 nan 0.000 0.533 183 G N 0.546 109.225 108.800 -0.201 0.000 2.179 183 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.260 183 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.260 183 G C -0.104 174.586 174.900 -0.350 0.000 0.977 183 G CA 0.411 45.338 45.100 -0.287 0.000 0.641 183 G HN 0.557 nan 8.290 nan 0.000 0.533 184 L N -0.341 120.714 121.223 -0.281 0.000 2.334 184 L HA 0.697 5.036 4.340 -0.003 0.000 0.275 184 L C 0.490 177.123 176.870 -0.395 0.000 1.036 184 L CA -1.547 53.149 54.840 -0.240 0.000 0.807 184 L CB 0.986 42.982 42.059 -0.105 0.000 1.231 184 L HN 0.077 nan 8.230 nan 0.000 0.438 185 Y N 0.220 120.322 120.300 -0.331 0.000 2.316 185 Y HA 0.447 4.996 4.550 -0.002 0.000 0.324 185 Y C 0.560 176.158 175.900 -0.503 0.000 1.267 185 Y CA 0.039 57.828 58.100 -0.519 0.000 1.311 185 Y CB 1.766 39.705 38.460 -0.868 0.000 1.267 185 Y HN 0.458 nan 8.280 nan 0.000 0.516 186 S N 2.175 117.871 115.700 -0.008 0.000 2.546 186 S HA 0.749 5.217 4.470 -0.003 0.000 0.272 186 S C -1.815 172.932 174.600 0.245 0.000 1.140 186 S CA -0.695 57.596 58.200 0.151 0.000 0.920 186 S CB 0.429 63.691 63.200 0.103 0.000 1.083 186 S HN 0.537 nan 8.310 nan 0.000 0.476 187 L N 1.287 122.700 121.223 0.317 0.000 2.376 187 L HA 0.901 5.239 4.340 -0.003 0.000 0.258 187 L C -0.436 176.579 176.870 0.243 0.000 1.013 187 L CA -0.600 54.401 54.840 0.270 0.000 0.822 187 L CB 1.544 43.777 42.059 0.291 0.000 1.388 187 L HN 0.395 nan 8.230 nan 0.000 0.413 188 S N 0.133 115.993 115.700 0.267 0.000 2.549 188 S HA 0.759 5.228 4.470 -0.003 0.000 0.297 188 S C -0.592 174.260 174.600 0.419 0.000 1.115 188 S CA -0.602 57.778 58.200 0.299 0.000 1.059 188 S CB 1.572 64.915 63.200 0.238 0.000 1.046 188 S HN 0.790 nan 8.310 nan 0.000 0.506 189 S N 1.861 117.788 115.700 0.379 0.000 2.519 189 S HA 0.708 5.177 4.470 -0.003 0.000 0.309 189 S C -0.559 174.349 174.600 0.513 0.000 1.100 189 S CA -0.639 57.824 58.200 0.437 0.000 1.059 189 S CB 0.322 63.771 63.200 0.415 0.000 1.008 189 S HN 0.685 nan 8.310 nan 0.000 0.478 190 V N 2.595 122.720 119.914 0.352 0.000 3.046 190 V HA 0.998 5.116 4.120 -0.003 0.000 0.316 190 V C -0.724 175.254 176.094 -0.192 0.000 1.104 190 V CA -0.706 61.675 62.300 0.136 0.000 1.006 190 V CB 1.618 33.573 31.823 0.220 0.000 1.058 190 V HN 0.706 nan 8.190 nan 0.000 0.440 191 V N 2.204 121.862 119.914 -0.427 0.000 2.777 191 V HA 0.725 4.844 4.120 -0.003 0.000 0.306 191 V C -0.046 175.826 176.094 -0.370 0.000 1.112 191 V CA 0.516 62.506 62.300 -0.516 0.000 0.917 191 V CB 2.501 33.787 31.823 -0.894 0.000 1.018 191 V HN 1.477 nan 8.190 nan 0.000 0.426 192 T N 3.994 118.406 114.554 -0.236 0.000 2.882 192 T HA 0.780 5.129 4.350 -0.003 0.000 0.287 192 T C -0.300 174.279 174.700 -0.201 0.000 0.992 192 T CA -0.152 61.843 62.100 -0.175 0.000 1.076 192 T CB 1.374 70.198 68.868 -0.074 0.000 0.961 192 T HN 1.601 nan 8.240 nan 0.000 0.490 193 V N -0.964 118.836 119.914 -0.191 0.000 3.007 193 V HA 0.788 4.906 4.120 -0.003 0.000 0.311 193 V C -3.029 173.023 176.094 -0.070 0.000 1.120 193 V CA -3.235 58.977 62.300 -0.148 0.000 0.980 193 V CB 1.880 33.549 31.823 -0.256 0.000 1.033 193 V HN 0.760 nan 8.190 nan 0.000 0.429 194 P HA 0.153 nan 4.420 nan 0.000 0.264 194 P C 0.794 178.100 177.300 0.009 0.000 1.193 194 P CA 0.395 63.494 63.100 -0.001 0.000 0.763 194 P CB 1.167 32.877 31.700 0.016 0.000 0.810 195 S N 2.605 118.306 115.700 0.002 0.000 2.383 195 S HA -0.173 4.296 4.470 -0.003 0.000 0.229 195 S C 2.008 176.624 174.600 0.027 0.000 1.030 195 S CA 1.979 60.184 58.200 0.009 0.000 1.002 195 S CB -0.831 62.371 63.200 0.004 0.000 0.829 195 S HN 0.732 nan 8.310 nan 0.000 0.467 196 S N 1.599 117.314 115.700 0.025 0.000 2.419 196 S HA -0.076 4.392 4.470 -0.003 0.000 0.235 196 S C 1.620 176.245 174.600 0.040 0.000 1.019 196 S CA 1.346 59.563 58.200 0.027 0.000 0.982 196 S CB -0.473 62.739 63.200 0.020 0.000 0.789 196 S HN 0.393 nan 8.310 nan 0.000 0.490 197 S N 1.256 116.992 115.700 0.061 0.000 2.593 197 S HA 0.355 4.824 4.470 -0.003 0.000 0.217 197 S C 1.441 176.113 174.600 0.120 0.000 0.966 197 S CA -0.032 58.218 58.200 0.083 0.000 0.914 197 S CB -0.325 62.943 63.200 0.112 0.000 0.776 197 S HN 0.426 nan 8.310 nan 0.000 0.523 198 L N 1.080 122.374 121.223 0.118 0.000 2.191 198 L HA -0.046 4.293 4.340 -0.003 0.000 0.212 198 L C 2.485 179.418 176.870 0.104 0.000 1.103 198 L CA 1.181 56.108 54.840 0.145 0.000 0.769 198 L CB -0.606 41.509 42.059 0.093 0.000 0.908 198 L HN 0.440 nan 8.230 nan 0.000 0.438 199 G N -2.235 106.603 108.800 0.064 0.000 2.712 199 G HA2 -0.089 3.870 3.960 -0.003 0.000 0.212 199 G HA3 -0.089 3.870 3.960 -0.003 0.000 0.212 199 G C 1.470 176.386 174.900 0.028 0.000 1.142 199 G CA 0.717 45.843 45.100 0.043 0.000 0.789 199 G HN 0.202 nan 8.290 nan 0.000 0.535 200 T N -0.534 114.033 114.554 0.023 0.000 2.964 200 T HA 0.205 4.553 4.350 -0.003 0.000 0.249 200 T C 0.507 175.181 174.700 -0.042 0.000 1.000 200 T CA 0.046 62.144 62.100 -0.003 0.000 0.992 200 T CB 0.348 69.217 68.868 0.002 0.000 1.087 200 T HN 0.032 nan 8.240 nan 0.000 0.489 201 Q N 1.925 121.685 119.800 -0.066 0.000 2.282 201 Q HA 0.431 4.770 4.340 -0.003 0.000 0.260 201 Q C -0.755 175.022 176.000 -0.371 0.000 0.964 201 Q CA -0.033 55.623 55.803 -0.245 0.000 0.880 201 Q CB 1.715 30.262 28.738 -0.319 0.000 1.286 201 Q HN 0.114 nan 8.270 nan 0.000 0.445 202 T N 3.044 117.365 114.554 -0.388 0.000 2.806 202 T HA 0.444 4.793 4.350 -0.003 0.000 0.290 202 T C -0.703 173.723 174.700 -0.456 0.000 0.966 202 T CA -0.079 61.857 62.100 -0.273 0.000 1.060 202 T CB 0.075 68.875 68.868 -0.114 0.000 0.927 202 T HN 0.226 nan 8.240 nan 0.000 0.485 203 Y N 2.858 123.231 120.300 0.121 0.000 2.328 203 Y HA 0.581 5.130 4.550 -0.002 0.000 0.333 203 Y C 0.080 176.142 175.900 0.270 0.000 0.958 203 Y CA -0.977 57.256 58.100 0.222 0.000 1.167 203 Y CB 0.947 39.531 38.460 0.206 0.000 1.151 203 Y HN 0.458 nan 8.280 nan 0.000 0.470 204 I N 3.979 124.779 120.570 0.383 0.000 2.436 204 I HA 0.349 4.517 4.170 -0.003 0.000 0.289 204 I C -0.498 175.574 176.117 -0.074 0.000 1.010 204 I CA -0.896 60.494 61.300 0.151 0.000 1.098 204 I CB 1.269 39.300 38.000 0.051 0.000 1.266 204 I HN 0.665 nan 8.210 nan 0.000 0.434 205 c N 3.017 121.317 118.600 -0.500 0.000 2.435 205 c HA 0.538 5.106 4.570 -0.003 0.000 0.375 205 c C -0.044 173.747 174.090 -0.499 0.000 1.281 205 c CA -0.814 54.894 56.329 -1.034 0.000 1.963 205 c CB -0.814 40.874 42.510 -1.370 0.000 2.490 205 c HN 0.811 nan 8.230 nan 0.000 0.557 206 N N 2.501 120.941 118.700 -0.434 0.000 2.546 206 N HA 0.498 5.236 4.740 -0.003 0.000 0.238 206 N C -0.786 174.578 175.510 -0.243 0.000 0.984 206 N CA -0.461 52.438 53.050 -0.252 0.000 0.935 206 N CB 1.436 39.825 38.487 -0.163 0.000 1.122 206 N HN 0.639 nan 8.380 nan 0.000 0.510 207 V N 1.969 121.754 119.914 -0.215 0.000 2.509 207 V HA 0.373 4.491 4.120 -0.003 0.000 0.284 207 V C -0.035 175.976 176.094 -0.138 0.000 1.047 207 V CA -0.602 61.585 62.300 -0.188 0.000 0.952 207 V CB 1.196 32.901 31.823 -0.198 0.000 0.988 207 V HN 0.662 nan 8.190 nan 0.000 0.469 208 N N 2.069 120.696 118.700 -0.122 0.000 2.352 208 N HA 0.341 5.079 4.740 -0.003 0.000 0.291 208 N C -1.320 174.159 175.510 -0.053 0.000 1.040 208 N CA -0.569 52.433 53.050 -0.081 0.000 0.864 208 N CB 1.416 39.858 38.487 -0.075 0.000 1.440 208 N HN 0.765 nan 8.380 nan 0.000 0.483 209 H N 2.583 121.561 119.070 -0.153 0.000 2.736 209 H HA 0.392 4.947 4.556 -0.002 0.000 0.271 209 H C 0.580 175.852 175.328 -0.093 0.000 1.184 209 H CA -0.334 55.621 56.048 -0.156 0.000 1.378 209 H CB 0.694 30.353 29.762 -0.171 0.000 1.428 209 H HN 0.522 nan 8.280 nan 0.000 0.500 210 K N 3.488 123.731 120.400 -0.263 0.000 2.032 210 K HA -0.084 4.234 4.320 -0.003 0.000 0.209 210 K C -0.894 175.520 176.600 -0.310 0.000 1.048 210 K CA 1.613 57.763 56.287 -0.229 0.000 0.927 210 K CB -0.737 31.668 32.500 -0.159 0.000 0.712 210 K HN 0.471 nan 8.250 nan 0.000 0.441 211 P HA -0.153 nan 4.420 nan 0.000 0.218 211 P C 0.963 178.129 177.300 -0.224 0.000 1.146 211 P CA 1.507 64.389 63.100 -0.363 0.000 0.813 211 P CB 0.068 31.515 31.700 -0.421 0.000 0.778 212 S N -3.510 112.053 115.700 -0.229 0.000 2.539 212 S HA 0.184 4.652 4.470 -0.003 0.000 0.221 212 S C 0.755 175.354 174.600 -0.002 0.000 0.987 212 S CA -0.132 58.072 58.200 0.006 0.000 0.929 212 S CB -0.869 62.462 63.200 0.219 0.000 0.832 212 S HN -0.036 nan 8.310 nan 0.000 0.492 213 N N 1.397 120.064 118.700 -0.055 0.000 2.740 213 N HA -0.135 4.603 4.740 -0.003 0.000 0.248 213 N C -1.225 174.278 175.510 -0.012 0.000 1.062 213 N CA 1.096 54.124 53.050 -0.037 0.000 0.704 213 N CB -1.862 36.609 38.487 -0.026 0.000 0.968 213 N HN 0.571 nan 8.380 nan 0.000 0.547 214 T N 1.206 115.764 114.554 0.007 0.000 2.749 214 T HA 0.501 4.850 4.350 -0.003 0.000 0.287 214 T C 0.078 174.768 174.700 -0.016 0.000 0.970 214 T CA -0.547 61.562 62.100 0.015 0.000 0.980 214 T CB 1.106 70.010 68.868 0.059 0.000 0.924 214 T HN 0.127 nan 8.240 nan 0.000 0.456 215 K N 2.123 122.503 120.400 -0.033 0.000 2.323 215 K HA 0.716 5.035 4.320 -0.003 0.000 0.259 215 K C -1.117 175.446 176.600 -0.062 0.000 0.947 215 K CA -0.748 55.508 56.287 -0.053 0.000 0.819 215 K CB 2.026 34.496 32.500 -0.049 0.000 1.109 215 K HN 0.298 nan 8.250 nan 0.000 0.429 216 V N 2.264 122.126 119.914 -0.086 0.000 2.588 216 V HA 0.346 4.464 4.120 -0.003 0.000 0.304 216 V C -1.068 174.960 176.094 -0.111 0.000 1.042 216 V CA -0.950 61.294 62.300 -0.094 0.000 0.877 216 V CB 1.975 33.730 31.823 -0.112 0.000 0.996 216 V HN 0.726 nan 8.190 nan 0.000 0.425 217 D N 3.590 123.936 120.400 -0.090 0.000 2.381 217 D HA 0.432 5.071 4.640 -0.003 0.000 0.235 217 D C -0.456 175.798 176.300 -0.076 0.000 1.068 217 D CA -0.546 53.397 54.000 -0.094 0.000 0.832 217 D CB 2.415 43.176 40.800 -0.066 0.000 1.101 217 D HN 0.354 nan 8.370 nan 0.000 0.515 218 K N 1.893 122.235 120.400 -0.095 0.000 2.394 218 K HA 0.200 4.518 4.320 -0.003 0.000 0.260 218 K C -0.512 176.089 176.600 0.001 0.000 0.967 218 K CA -0.710 55.550 56.287 -0.045 0.000 0.855 218 K CB 1.103 33.571 32.500 -0.053 0.000 1.101 218 K HN 0.084 nan 8.250 nan 0.000 0.433 219 K N 3.286 123.711 120.400 0.042 0.000 2.339 219 K HA 0.235 4.553 4.320 -0.003 0.000 0.286 219 K C -0.986 175.695 176.600 0.135 0.000 1.050 219 K CA -0.475 55.870 56.287 0.095 0.000 0.956 219 K CB 0.647 33.190 32.500 0.073 0.000 0.990 219 K HN 0.351 nan 8.250 nan 0.000 0.475 220 V N 5.025 125.069 119.914 0.217 0.000 2.357 220 V HA 0.289 4.407 4.120 -0.003 0.000 0.284 220 V C -0.482 175.735 176.094 0.205 0.000 1.018 220 V CA -0.592 61.842 62.300 0.224 0.000 0.841 220 V CB 1.199 33.209 31.823 0.311 0.000 0.991 220 V HN 0.849 nan 8.190 nan 0.000 0.437 221 E N 4.610 124.898 120.200 0.146 0.000 2.312 221 E HA 0.527 4.875 4.350 -0.003 0.000 0.267 221 E C -2.453 174.202 176.600 0.092 0.000 0.894 221 E CA -1.855 54.618 56.400 0.122 0.000 0.773 221 E CB 2.152 31.910 29.700 0.097 0.000 1.241 221 E HN 0.452 nan 8.360 nan 0.000 0.432 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.135 63.100 0.058 0.000 0.800 222 P CB 0.000 31.732 31.700 0.053 0.000 0.726