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 2ca8_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIRMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRAATPF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.364 176.300 0.106 0.000 2.045 4 D CA 0.000 54.053 54.000 0.089 0.000 0.868 4 D CB 0.000 40.843 40.800 0.072 0.000 0.688 5 H N 1.374 120.451 119.070 0.011 0.000 2.488 5 H HA 0.698 5.254 4.556 0.001 0.000 0.322 5 H C -0.679 174.649 175.328 0.000 0.000 1.078 5 H CA -0.267 55.783 56.048 0.004 0.000 1.260 5 H CB 0.603 30.358 29.762 -0.012 0.000 1.425 5 H HN 0.274 nan 8.280 nan 0.000 0.471 6 I N 5.451 125.757 120.570 -0.440 0.000 2.362 6 I HA 0.248 4.419 4.170 0.001 0.000 0.289 6 I C -0.445 175.494 176.117 -0.296 0.000 0.994 6 I CA -0.688 60.459 61.300 -0.255 0.000 1.158 6 I CB 1.362 39.309 38.000 -0.089 0.000 1.315 6 I HN 0.477 nan 8.210 nan 0.000 0.451 7 K N 6.208 126.499 120.400 -0.182 0.000 2.358 7 K HA 0.580 4.900 4.320 0.001 0.000 0.260 7 K C -1.398 175.193 176.600 -0.015 0.000 0.956 7 K CA -0.540 55.705 56.287 -0.070 0.000 0.834 7 K CB 1.681 34.166 32.500 -0.024 0.000 1.102 7 K HN 0.381 nan 8.250 nan 0.000 0.431 8 V N 6.525 126.478 119.914 0.066 0.000 2.383 8 V HA 0.371 4.492 4.120 0.001 0.000 0.275 8 V C -0.099 176.043 176.094 0.080 0.000 1.036 8 V CA -0.641 61.681 62.300 0.037 0.000 0.889 8 V CB 0.939 32.746 31.823 -0.027 0.000 0.985 8 V HN 0.667 nan 8.190 nan 0.000 0.459 9 I N 6.132 126.748 120.570 0.077 0.000 2.362 9 I HA 0.561 4.731 4.170 0.001 0.000 0.289 9 I C -0.672 175.488 176.117 0.071 0.000 0.994 9 I CA -0.392 60.961 61.300 0.087 0.000 1.158 9 I CB 1.136 39.221 38.000 0.142 0.000 1.315 9 I HN 0.553 nan 8.210 nan 0.000 0.451 10 Y N 5.928 126.117 120.300 -0.186 0.000 2.840 10 Y HA 0.534 5.084 4.550 0.000 0.000 0.324 10 Y C -1.047 174.593 175.900 -0.434 0.000 1.378 10 Y CA -1.841 56.051 58.100 -0.346 0.000 1.077 10 Y CB 1.336 39.716 38.460 -0.133 0.000 1.361 10 Y HN 0.305 nan 8.280 nan 0.000 0.459 11 F N 1.127 120.648 119.950 -0.715 0.000 2.352 11 F HA 0.245 4.772 4.527 0.000 0.000 0.304 11 F C 1.083 176.636 175.800 -0.410 0.000 1.215 11 F CA -0.361 57.257 58.000 -0.637 0.000 1.121 11 F CB 0.319 38.871 39.000 -0.748 0.000 1.329 11 F HN 0.408 nan 8.300 nan 0.000 0.528 12 N N 0.455 119.060 118.700 -0.158 0.000 2.605 12 N HA 0.343 5.084 4.740 0.001 0.000 0.282 12 N C -0.455 174.846 175.510 -0.347 0.000 1.206 12 N CA -0.089 52.864 53.050 -0.162 0.000 1.074 12 N CB -0.469 37.947 38.487 -0.118 0.000 1.434 12 N HN 0.777 nan 8.380 nan 0.000 0.506 13 G N 1.494 110.070 108.800 -0.373 0.000 2.441 13 G HA2 0.094 4.054 3.960 0.001 0.000 0.294 13 G HA3 0.094 4.054 3.960 0.001 0.000 0.294 13 G C 0.091 174.885 174.900 -0.177 0.000 1.393 13 G CA -0.638 44.068 45.100 -0.657 0.000 0.796 13 G HN 0.353 nan 8.290 nan 0.000 0.494 14 R N -0.184 120.224 120.500 -0.154 0.000 2.056 14 R HA 0.240 4.581 4.340 0.001 0.000 0.227 14 R C 2.266 178.708 176.300 0.236 0.000 1.149 14 R CA 1.425 57.554 56.100 0.049 0.000 0.937 14 R CB -0.880 29.413 30.300 -0.012 0.000 0.835 14 R HN 1.273 nan 8.270 nan 0.000 0.430 15 G N 1.306 110.402 108.800 0.494 0.000 2.616 15 G HA2 -0.378 3.582 3.960 0.001 0.000 0.361 15 G HA3 -0.378 3.582 3.960 0.001 0.000 0.361 15 G C 0.634 175.720 174.900 0.310 0.000 1.361 15 G CA 0.898 46.438 45.100 0.732 0.000 0.969 15 G HN 0.271 nan 8.290 nan 0.000 0.528 16 R N 0.262 120.818 120.500 0.094 0.000 2.189 16 R HA 0.167 4.507 4.340 0.001 0.000 0.218 16 R C 2.868 178.965 176.300 -0.338 0.000 1.074 16 R CA 1.688 57.723 56.100 -0.108 0.000 0.991 16 R CB -1.309 28.944 30.300 -0.079 0.000 0.883 16 R HN 0.681 nan 8.270 nan 0.000 0.457 17 A N 0.693 123.085 122.820 -0.713 0.000 2.167 17 A HA -0.079 4.241 4.320 0.001 0.000 0.214 17 A C 1.957 179.416 177.584 -0.209 0.000 1.151 17 A CA 0.839 52.587 52.037 -0.482 0.000 0.735 17 A CB -0.122 18.555 19.000 -0.538 0.000 0.802 17 A HN 0.103 nan 8.150 nan 0.000 0.467 18 E N 1.000 121.127 120.200 -0.121 0.000 2.110 18 E HA -0.155 4.195 4.350 0.001 0.000 0.193 18 E C 2.283 178.839 176.600 -0.073 0.000 0.988 18 E CA 1.672 58.046 56.400 -0.043 0.000 0.804 18 E CB -0.305 29.390 29.700 -0.008 0.000 0.745 18 E HN 0.699 nan 8.360 nan 0.000 0.458 19 S N -0.427 115.225 115.700 -0.080 0.000 2.383 19 S HA -0.121 4.350 4.470 0.001 0.000 0.227 19 S C 2.121 176.653 174.600 -0.112 0.000 1.026 19 S CA 1.081 59.235 58.200 -0.076 0.000 0.981 19 S CB -0.528 62.643 63.200 -0.048 0.000 0.818 19 S HN 0.298 nan 8.310 nan 0.000 0.472 20 I N 1.726 122.210 120.570 -0.142 0.000 2.202 20 I HA -0.141 4.029 4.170 0.001 0.000 0.242 20 I C 3.087 179.022 176.117 -0.303 0.000 1.091 20 I CA 1.270 62.456 61.300 -0.189 0.000 1.368 20 I CB -0.326 37.559 38.000 -0.192 0.000 1.058 20 I HN 0.217 nan 8.210 nan 0.000 0.410 21 R N 0.418 120.727 120.500 -0.318 0.000 2.073 21 R HA -0.127 4.213 4.340 0.001 0.000 0.234 21 R C 2.378 178.400 176.300 -0.463 0.000 1.134 21 R CA 1.508 57.343 56.100 -0.442 0.000 0.952 21 R CB -0.356 29.839 30.300 -0.176 0.000 0.850 21 R HN 0.320 nan 8.270 nan 0.000 0.433 22 M N -0.170 119.222 119.600 -0.347 0.000 2.117 22 M HA -0.150 4.331 4.480 0.001 0.000 0.262 22 M C 2.170 178.330 176.300 -0.232 0.000 1.065 22 M CA 1.656 56.769 55.300 -0.312 0.000 1.114 22 M CB -0.416 32.097 32.600 -0.144 0.000 1.361 22 M HN 0.176 nan 8.290 nan 0.000 0.408 23 T N 1.486 115.926 114.554 -0.190 0.000 2.622 23 T HA -0.146 4.204 4.350 0.001 0.000 0.266 23 T C 1.835 176.427 174.700 -0.179 0.000 1.047 23 T CA 1.359 63.374 62.100 -0.142 0.000 1.159 23 T CB -0.506 68.299 68.868 -0.104 0.000 0.863 23 T HN 0.304 nan 8.240 nan 0.000 0.422 24 L N 0.645 121.722 121.223 -0.243 0.000 1.990 24 L HA -0.155 4.186 4.340 0.001 0.000 0.213 24 L C 2.726 179.490 176.870 -0.177 0.000 1.072 24 L CA 1.205 55.898 54.840 -0.245 0.000 0.755 24 L CB -0.942 40.889 42.059 -0.380 0.000 0.889 24 L HN 0.147 nan 8.230 nan 0.000 0.432 25 V N 0.143 119.938 119.914 -0.198 0.000 2.255 25 V HA -0.353 3.767 4.120 0.001 0.000 0.247 25 V C 2.772 178.786 176.094 -0.132 0.000 1.051 25 V CA 2.056 64.256 62.300 -0.167 0.000 1.018 25 V CB -0.905 30.689 31.823 -0.381 0.000 0.641 25 V HN 0.527 nan 8.190 nan 0.000 0.445 26 A N -0.312 122.424 122.820 -0.141 0.000 1.940 26 A HA -0.131 4.190 4.320 0.001 0.000 0.219 26 A C 2.346 179.871 177.584 -0.097 0.000 1.176 26 A CA 2.152 54.133 52.037 -0.093 0.000 0.631 26 A CB -0.739 18.216 19.000 -0.075 0.000 0.814 26 A HN 0.623 nan 8.150 nan 0.000 0.446 27 A N -1.972 120.757 122.820 -0.151 0.000 2.014 27 A HA 0.353 4.674 4.320 0.001 0.000 0.218 27 A C 1.953 179.409 177.584 -0.214 0.000 1.163 27 A CA 1.534 53.436 52.037 -0.226 0.000 0.652 27 A CB -0.868 17.849 19.000 -0.470 0.000 0.808 27 A HN 1.983 nan 8.150 nan 0.000 0.449 28 G N -1.949 106.758 108.800 -0.156 0.000 2.130 28 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 28 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 28 G C -0.009 174.830 174.900 -0.102 0.000 0.999 28 G CA 0.025 45.065 45.100 -0.099 0.000 0.686 28 G HN 0.814 nan 8.290 nan 0.000 0.515 29 V N 0.707 120.539 119.914 -0.136 0.000 2.406 29 V HA 0.343 4.464 4.120 0.001 0.000 0.272 29 V C 0.840 176.960 176.094 0.043 0.000 1.043 29 V CA -0.653 61.594 62.300 -0.088 0.000 0.915 29 V CB 1.273 32.996 31.823 -0.167 0.000 0.988 29 V HN 0.425 nan 8.190 nan 0.000 0.466 30 N N 3.480 122.201 118.700 0.036 0.000 2.492 30 N HA 0.441 5.182 4.740 0.001 0.000 0.260 30 N C -0.966 174.605 175.510 0.101 0.000 1.215 30 N CA -0.003 53.069 53.050 0.037 0.000 0.923 30 N CB 0.490 38.971 38.487 -0.010 0.000 1.092 30 N HN 0.722 nan 8.380 nan 0.000 0.448 31 Y N -1.249 118.991 120.300 -0.099 0.000 2.624 31 Y HA 0.399 4.950 4.550 0.001 0.000 0.334 31 Y C -1.213 174.620 175.900 -0.112 0.000 1.155 31 Y CA -1.274 56.733 58.100 -0.154 0.000 1.046 31 Y CB 0.811 39.187 38.460 -0.140 0.000 1.316 31 Y HN 0.346 nan 8.280 nan 0.000 0.457 32 E N 1.640 121.758 120.200 -0.136 0.000 2.200 32 E HA 0.151 4.501 4.350 0.001 0.000 0.283 32 E C -1.395 175.251 176.600 0.076 0.000 1.015 32 E CA -0.543 55.813 56.400 -0.072 0.000 0.819 32 E CB 0.862 30.601 29.700 0.064 0.000 1.081 32 E HN 0.691 nan 8.360 nan 0.000 0.397 33 D N 4.691 125.103 120.400 0.020 0.000 2.499 33 D HA 0.068 4.708 4.640 0.001 0.000 0.225 33 D C -0.845 175.519 176.300 0.107 0.000 1.124 33 D CA -0.297 53.802 54.000 0.165 0.000 0.938 33 D CB 0.403 41.292 40.800 0.147 0.000 1.014 33 D HN 0.435 nan 8.370 nan 0.000 0.517 34 E N 3.045 123.311 120.200 0.109 0.000 2.152 34 E HA 0.245 4.596 4.350 0.001 0.000 0.285 34 E C -0.477 176.160 176.600 0.062 0.000 1.043 34 E CA -0.595 55.853 56.400 0.080 0.000 0.839 34 E CB 0.581 30.332 29.700 0.086 0.000 1.069 34 E HN 0.247 nan 8.360 nan 0.000 0.399 35 R N 4.437 124.961 120.500 0.040 0.000 2.338 35 R HA 0.359 4.699 4.340 0.001 0.000 0.317 35 R C -0.445 175.855 176.300 0.000 0.000 0.968 35 R CA -0.774 55.328 56.100 0.004 0.000 0.849 35 R CB 1.058 31.355 30.300 -0.004 0.000 1.128 35 R HN 0.506 nan 8.270 nan 0.000 0.448 36 I N 2.623 123.176 120.570 -0.028 0.000 2.353 36 I HA 0.119 4.289 4.170 0.001 0.000 0.293 36 I C 0.911 177.049 176.117 0.034 0.000 0.992 36 I CA -0.338 60.992 61.300 0.050 0.000 1.268 36 I CB 1.296 39.361 38.000 0.108 0.000 1.387 36 I HN 0.675 nan 8.210 nan 0.000 0.478 37 S N 4.990 120.713 115.700 0.039 0.000 2.585 37 S HA 0.276 4.747 4.470 0.001 0.000 0.273 37 S C 1.032 175.655 174.600 0.039 0.000 1.339 37 S CA -0.288 57.895 58.200 -0.028 0.000 1.028 37 S CB 0.527 63.755 63.200 0.046 0.000 0.906 37 S HN 0.417 nan 8.310 nan 0.000 0.528 38 F N 1.163 121.181 119.950 0.114 0.000 2.202 38 F HA -0.083 4.444 4.527 0.000 0.000 0.301 38 F C 3.244 179.127 175.800 0.139 0.000 1.082 38 F CA 1.620 59.663 58.000 0.070 0.000 1.313 38 F CB -1.000 37.968 39.000 -0.053 0.000 1.024 38 F HN 0.775 nan 8.300 nan 0.000 0.495 39 Q N 0.115 120.074 119.800 0.265 0.000 2.084 39 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 39 Q C 1.590 177.696 176.000 0.176 0.000 0.978 39 Q CA 1.925 57.838 55.803 0.183 0.000 0.844 39 Q CB -0.864 27.951 28.738 0.128 0.000 0.898 39 Q HN 0.384 nan 8.270 nan 0.000 0.426 40 D N -1.490 119.026 120.400 0.193 0.000 2.347 40 D HA -0.057 4.583 4.640 0.001 0.000 0.213 40 D C 1.521 177.970 176.300 0.250 0.000 0.985 40 D CA -0.030 54.076 54.000 0.177 0.000 0.879 40 D CB -0.290 40.599 40.800 0.149 0.000 0.919 40 D HN 0.766 nan 8.370 nan 0.000 0.526 41 W N 2.227 123.612 121.300 0.142 0.000 2.358 41 W HA -0.113 4.548 4.660 0.001 0.000 0.303 41 W C -1.272 175.327 176.519 0.134 0.000 1.208 41 W CA 0.742 58.201 57.345 0.191 0.000 1.274 41 W CB -0.900 28.752 29.460 0.320 0.000 1.138 41 W HN 0.002 nan 8.180 nan 0.000 0.515 42 P HA -0.248 nan 4.420 nan 0.000 0.216 42 P C 1.257 178.422 177.300 -0.225 0.000 1.150 42 P CA 3.054 66.021 63.100 -0.221 0.000 0.843 42 P CB -0.400 31.267 31.700 -0.055 0.000 0.787 43 K N -1.584 118.745 120.400 -0.118 0.000 2.314 43 K HA 0.058 4.379 4.320 0.001 0.000 0.198 43 K C 1.695 178.225 176.600 -0.116 0.000 1.045 43 K CA 0.776 57.006 56.287 -0.095 0.000 0.988 43 K CB -0.410 32.074 32.500 -0.027 0.000 0.783 43 K HN 0.029 nan 8.250 nan 0.000 0.484 44 I N 2.490 122.987 120.570 -0.121 0.000 2.406 44 I HA -0.098 4.073 4.170 0.001 0.000 0.249 44 I C 2.457 178.401 176.117 -0.288 0.000 1.122 44 I CA 0.997 62.252 61.300 -0.075 0.000 1.431 44 I CB -0.871 37.225 38.000 0.161 0.000 1.087 44 I HN 0.274 nan 8.210 nan 0.000 0.424 45 K N 1.642 121.568 120.400 -0.791 0.000 2.077 45 K HA -0.199 4.122 4.320 0.001 0.000 0.213 45 K C -0.655 175.697 176.600 -0.413 0.000 1.051 45 K CA 2.164 57.836 56.287 -1.024 0.000 0.929 45 K CB -0.884 30.827 32.500 -1.314 0.000 0.715 45 K HN 0.177 nan 8.250 nan 0.000 0.451 46 P HA -0.088 nan 4.420 nan 0.000 0.222 46 P C 0.724 177.929 177.300 -0.158 0.000 1.147 46 P CA 1.477 64.466 63.100 -0.185 0.000 0.790 46 P CB -0.072 31.540 31.700 -0.146 0.000 0.780 47 T N -4.088 110.381 114.554 -0.142 0.000 3.148 47 T HA 0.089 4.440 4.350 0.001 0.000 0.253 47 T C 0.779 175.337 174.700 -0.236 0.000 1.134 47 T CA 0.217 62.247 62.100 -0.116 0.000 1.051 47 T CB -0.458 68.404 68.868 -0.011 0.000 0.959 47 T HN -0.109 nan 8.240 nan 0.000 0.525 48 I N 2.688 123.113 120.570 -0.241 0.000 2.312 48 I HA 0.374 4.545 4.170 0.001 0.000 0.290 48 I C -2.688 173.209 176.117 -0.367 0.000 1.008 48 I CA -3.318 57.777 61.300 -0.342 0.000 1.226 48 I CB 0.832 38.828 38.000 -0.007 0.000 1.371 48 I HN -0.121 nan 8.210 nan 0.000 0.468 49 P HA 0.080 nan 4.420 nan 0.000 0.256 49 P C 0.999 178.194 177.300 -0.174 0.000 1.173 49 P CA 0.928 63.792 63.100 -0.394 0.000 0.768 49 P CB 0.380 31.771 31.700 -0.515 0.000 0.758 50 G N 3.475 112.214 108.800 -0.101 0.000 2.217 50 G HA2 -0.195 3.765 3.960 0.001 0.000 0.246 50 G HA3 -0.195 3.765 3.960 0.001 0.000 0.246 50 G C 0.910 175.826 174.900 0.027 0.000 0.990 50 G CA 0.278 45.365 45.100 -0.022 0.000 0.627 50 G HN 0.969 nan 8.290 nan 0.000 0.522 51 G N -0.505 108.308 108.800 0.022 0.000 2.203 51 G HA2 -0.256 3.705 3.960 0.001 0.000 0.263 51 G HA3 -0.256 3.705 3.960 0.001 0.000 0.263 51 G C 0.278 175.380 174.900 0.337 0.000 1.012 51 G CA 1.564 46.723 45.100 0.100 0.000 0.749 51 G HN 1.089 nan 8.290 nan 0.000 0.512 52 R N -1.349 119.333 120.500 0.302 0.000 2.837 52 R HA 0.780 5.120 4.340 0.001 0.000 0.271 52 R C -0.269 176.155 176.300 0.206 0.000 0.993 52 R CA -0.951 55.333 56.100 0.306 0.000 0.931 52 R CB 1.588 32.004 30.300 0.193 0.000 1.206 52 R HN 0.147 nan 8.270 nan 0.000 0.474 53 L N 1.671 122.941 121.223 0.078 0.000 2.319 53 L HA 0.585 4.926 4.340 0.001 0.000 0.267 53 L C -2.222 174.740 176.870 0.154 0.000 1.011 53 L CA -2.338 52.511 54.840 0.016 0.000 0.818 53 L CB 2.030 43.862 42.059 -0.378 0.000 1.316 53 L HN 0.306 nan 8.230 nan 0.000 0.432 54 P HA 0.390 nan 4.420 nan 0.000 0.277 54 P C -1.372 175.964 177.300 0.059 0.000 1.240 54 P CA -0.367 62.748 63.100 0.024 0.000 0.798 54 P CB 1.206 32.795 31.700 -0.185 0.000 0.979 55 A N 1.597 124.480 122.820 0.105 0.000 2.435 55 A HA 0.669 4.989 4.320 0.001 0.000 0.304 55 A C -1.282 176.402 177.584 0.168 0.000 1.064 55 A CA -0.640 51.514 52.037 0.195 0.000 0.727 55 A CB 1.396 20.595 19.000 0.332 0.000 1.284 55 A HN 0.308 nan 8.150 nan 0.000 0.415 56 V N 2.011 122.012 119.914 0.144 0.000 2.487 56 V HA 0.473 4.593 4.120 0.001 0.000 0.298 56 V C -0.128 175.899 176.094 -0.112 0.000 1.028 56 V CA -0.601 61.704 62.300 0.008 0.000 0.860 56 V CB 1.744 33.550 31.823 -0.028 0.000 0.991 56 V HN 0.865 nan 8.190 nan 0.000 0.427 57 K N 5.681 125.901 120.400 -0.301 0.000 2.367 57 K HA 0.621 4.941 4.320 0.001 0.000 0.263 57 K C -1.224 175.170 176.600 -0.343 0.000 1.000 57 K CA -0.508 55.397 56.287 -0.636 0.000 0.891 57 K CB 1.022 32.900 32.500 -1.038 0.000 1.117 57 K HN 0.644 nan 8.250 nan 0.000 0.443 58 I N 4.382 124.786 120.570 -0.276 0.000 2.330 58 I HA 0.160 4.331 4.170 0.001 0.000 0.289 58 I C 0.059 176.122 176.117 -0.090 0.000 1.001 58 I CA -0.706 60.517 61.300 -0.129 0.000 1.193 58 I CB 1.735 39.696 38.000 -0.065 0.000 1.345 58 I HN 0.601 nan 8.210 nan 0.000 0.461 59 T N 0.529 115.073 114.554 -0.017 0.000 2.797 59 T HA 0.392 4.743 4.350 0.001 0.000 0.279 59 T C -0.463 174.279 174.700 0.071 0.000 0.991 59 T CA -0.907 61.208 62.100 0.024 0.000 0.979 59 T CB 1.921 70.802 68.868 0.020 0.000 0.943 59 T HN 0.332 nan 8.240 nan 0.000 0.444 60 D N 0.993 121.445 120.400 0.087 0.000 2.360 60 D HA 0.131 4.772 4.640 0.001 0.000 0.242 60 D C 1.355 177.693 176.300 0.063 0.000 1.184 60 D CA -0.144 53.928 54.000 0.120 0.000 0.930 60 D CB 0.658 41.572 40.800 0.191 0.000 1.161 60 D HN 0.829 nan 8.370 nan 0.000 0.447 61 N N -0.045 118.697 118.700 0.071 0.000 2.449 61 N HA -0.070 4.670 4.740 0.001 0.000 0.191 61 N C 0.012 175.379 175.510 -0.239 0.000 1.161 61 N CA 0.200 53.219 53.050 -0.052 0.000 0.863 61 N CB 0.164 38.622 38.487 -0.049 0.000 0.980 61 N HN 0.327 nan 8.380 nan 0.000 0.458 62 H N -1.149 117.894 119.070 -0.045 0.000 2.567 62 H HA 0.311 4.868 4.556 0.001 0.000 0.267 62 H C 1.015 176.143 175.328 -0.334 0.000 1.148 62 H CA 0.278 56.243 56.048 -0.139 0.000 1.031 62 H CB 1.010 30.726 29.762 -0.077 0.000 1.691 62 H HN 0.365 nan 8.280 nan 0.000 0.588 63 G N 0.185 108.887 108.800 -0.163 0.000 2.205 63 G HA2 -0.326 3.634 3.960 0.001 0.000 0.261 63 G HA3 -0.326 3.634 3.960 0.001 0.000 0.261 63 G C -0.060 174.751 174.900 -0.149 0.000 0.980 63 G CA 0.073 45.074 45.100 -0.166 0.000 0.632 63 G HN 0.547 nan 8.290 nan 0.000 0.533 64 H N -0.589 118.514 119.070 0.055 0.000 2.707 64 H HA 0.533 5.090 4.556 0.001 0.000 0.359 64 H C -0.024 175.312 175.328 0.013 0.000 1.113 64 H CA 0.178 56.250 56.048 0.040 0.000 1.422 64 H CB 1.609 31.396 29.762 0.043 0.000 1.443 64 H HN 0.166 nan 8.280 nan 0.000 0.591 65 V N 2.915 122.910 119.914 0.135 0.000 2.525 65 V HA 0.231 4.351 4.120 0.001 0.000 0.299 65 V C -0.367 175.730 176.094 0.005 0.000 1.034 65 V CA -0.857 61.452 62.300 0.015 0.000 0.863 65 V CB 1.564 33.396 31.823 0.015 0.000 0.999 65 V HN 0.667 nan 8.190 nan 0.000 0.423 66 K N 3.937 124.284 120.400 -0.089 0.000 2.323 66 K HA 0.488 4.809 4.320 0.001 0.000 0.259 66 K C -1.722 174.793 176.600 -0.141 0.000 0.947 66 K CA -0.548 55.711 56.287 -0.046 0.000 0.819 66 K CB 1.393 33.874 32.500 -0.032 0.000 1.109 66 K HN 0.607 nan 8.250 nan 0.000 0.429 67 W N 5.418 126.716 121.300 -0.003 0.000 2.433 67 W HA 0.418 5.078 4.660 0.001 0.000 0.315 67 W C -0.204 176.293 176.519 -0.037 0.000 1.087 67 W CA -0.681 56.661 57.345 -0.006 0.000 1.205 67 W CB 1.363 30.828 29.460 0.008 0.000 1.288 67 W HN 0.232 nan 8.180 nan 0.000 0.504 68 M N 4.921 124.644 119.600 0.204 0.000 2.393 68 M HA 0.602 5.082 4.480 0.001 0.000 0.316 68 M C -0.339 176.034 176.300 0.122 0.000 1.087 68 M CA -1.153 54.197 55.300 0.083 0.000 0.937 68 M CB 1.576 34.158 32.600 -0.031 0.000 1.668 68 M HN 0.257 nan 8.290 nan 0.000 0.438 69 V N -0.648 119.312 119.914 0.077 0.000 3.155 69 V HA 0.858 4.979 4.120 0.001 0.000 0.313 69 V C -0.746 175.372 176.094 0.039 0.000 1.162 69 V CA -0.791 61.551 62.300 0.072 0.000 1.048 69 V CB 1.863 33.731 31.823 0.075 0.000 1.092 69 V HN 0.945 nan 8.190 nan 0.000 0.447 70 E N 0.663 120.888 120.200 0.042 0.000 6.890 70 E HA -0.134 4.217 4.350 0.001 0.000 0.195 70 E C 0.755 177.369 176.600 0.024 0.000 1.108 70 E CA 0.821 57.244 56.400 0.038 0.000 1.547 70 E CB -1.208 28.516 29.700 0.039 0.000 0.935 70 E HN 1.727 nan 8.360 nan 0.000 0.290 71 S N 3.874 119.582 115.700 0.014 0.000 2.359 71 S HA -0.223 4.248 4.470 0.001 0.000 0.222 71 S C 1.897 176.497 174.600 -0.000 0.000 1.038 71 S CA 1.474 59.663 58.200 -0.018 0.000 1.051 71 S CB -0.326 62.843 63.200 -0.052 0.000 0.944 71 S HN 0.550 nan 8.310 nan 0.000 0.433 72 L N 1.256 122.493 121.223 0.024 0.000 2.376 72 L HA 0.103 4.444 4.340 0.001 0.000 0.219 72 L C 3.009 179.906 176.870 0.044 0.000 1.133 72 L CA 0.674 55.533 54.840 0.031 0.000 0.816 72 L CB -0.713 41.371 42.059 0.043 0.000 0.933 72 L HN 0.507 nan 8.230 nan 0.000 0.449 73 A N 0.560 123.407 122.820 0.045 0.000 1.897 73 A HA -0.114 4.206 4.320 0.001 0.000 0.215 73 A C 2.174 179.797 177.584 0.066 0.000 1.181 73 A CA 1.144 53.213 52.037 0.054 0.000 0.620 73 A CB -0.395 18.627 19.000 0.036 0.000 0.821 73 A HN 0.311 nan 8.150 nan 0.000 0.443 74 I N -0.130 120.463 120.570 0.039 0.000 2.202 74 I HA -0.252 3.919 4.170 0.001 0.000 0.242 74 I C 2.981 179.148 176.117 0.083 0.000 1.091 74 I CA 1.055 62.386 61.300 0.051 0.000 1.368 74 I CB -0.408 37.595 38.000 0.005 0.000 1.058 74 I HN 0.333 nan 8.210 nan 0.000 0.410 75 A N 0.999 123.839 122.820 0.033 0.000 1.908 75 A HA -0.221 4.099 4.320 0.001 0.000 0.218 75 A C 2.410 180.021 177.584 0.045 0.000 1.181 75 A CA 1.677 53.722 52.037 0.015 0.000 0.627 75 A CB -0.604 18.388 19.000 -0.013 0.000 0.818 75 A HN 0.331 nan 8.150 nan 0.000 0.445 76 R N -2.304 118.238 120.500 0.070 0.000 2.075 76 R HA -0.112 4.229 4.340 0.001 0.000 0.232 76 R C 2.197 178.550 176.300 0.088 0.000 1.126 76 R CA 1.561 57.708 56.100 0.079 0.000 0.963 76 R CB -0.524 29.835 30.300 0.098 0.000 0.858 76 R HN 0.734 nan 8.270 nan 0.000 0.435 77 Y N 1.033 121.327 120.300 -0.010 0.000 2.145 77 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 77 Y C 2.176 178.050 175.900 -0.042 0.000 1.145 77 Y CA 1.519 59.601 58.100 -0.029 0.000 1.148 77 Y CB 0.001 38.447 38.460 -0.024 0.000 0.981 77 Y HN -0.101 nan 8.280 nan 0.000 0.507 78 M N 0.217 119.839 119.600 0.038 0.000 2.159 78 M HA -0.136 4.345 4.480 0.001 0.000 0.263 78 M C 2.469 178.752 176.300 -0.028 0.000 1.063 78 M CA 1.585 56.871 55.300 -0.022 0.000 1.110 78 M CB -1.736 30.907 32.600 0.071 0.000 1.374 78 M HN 0.512 nan 8.290 nan 0.000 0.411 79 A N -0.092 122.716 122.820 -0.020 0.000 1.898 79 A HA -0.160 4.161 4.320 0.001 0.000 0.216 79 A C 2.353 179.887 177.584 -0.083 0.000 1.181 79 A CA 1.516 53.545 52.037 -0.014 0.000 0.620 79 A CB -0.575 18.428 19.000 0.006 0.000 0.819 79 A HN 0.371 nan 8.150 nan 0.000 0.442 80 K N 0.074 120.392 120.400 -0.136 0.000 2.057 80 K HA -0.157 4.163 4.320 0.001 0.000 0.207 80 K C 1.848 178.206 176.600 -0.404 0.000 1.049 80 K CA 1.402 57.558 56.287 -0.219 0.000 0.931 80 K CB -0.194 32.194 32.500 -0.186 0.000 0.714 80 K HN 0.364 nan 8.250 nan 0.000 0.440 81 K N -0.192 119.908 120.400 -0.501 0.000 2.063 81 K HA -0.135 4.185 4.320 0.001 0.000 0.208 81 K C 1.299 177.437 176.600 -0.770 0.000 1.048 81 K CA 1.090 56.960 56.287 -0.695 0.000 0.928 81 K CB -0.166 31.828 32.500 -0.843 0.000 0.713 81 K HN 0.390 nan 8.250 nan 0.000 0.442 82 H N -0.244 118.668 119.070 -0.263 0.000 2.488 82 H HA 0.107 4.664 4.556 0.001 0.000 0.294 82 H C -0.452 174.843 175.328 -0.055 0.000 1.088 82 H CA -0.125 55.840 56.048 -0.138 0.000 1.086 82 H CB -0.042 29.672 29.762 -0.080 0.000 1.569 82 H HN 0.260 nan 8.280 nan 0.000 0.548 83 H N -0.056 119.005 119.070 -0.017 0.000 2.826 83 H HA -0.144 4.413 4.556 0.001 0.000 0.306 83 H C 0.681 176.017 175.328 0.014 0.000 1.235 83 H CA 0.805 56.847 56.048 -0.009 0.000 1.150 83 H CB -1.763 27.994 29.762 -0.008 0.000 1.409 83 H HN 0.487 nan 8.280 nan 0.000 0.420 84 M N -0.415 119.222 119.600 0.061 0.000 2.496 84 M HA 0.168 4.648 4.480 0.001 0.000 0.330 84 M C 1.105 177.439 176.300 0.056 0.000 1.133 84 M CA 0.105 55.440 55.300 0.059 0.000 0.964 84 M CB 0.542 33.167 32.600 0.042 0.000 1.401 84 M HN -0.009 nan 8.290 nan 0.000 0.520 85 M N 0.506 120.148 119.600 0.070 0.000 2.484 85 M HA 0.400 4.880 4.480 0.001 0.000 0.307 85 M C 0.397 176.804 176.300 0.178 0.000 1.149 85 M CA 0.098 55.473 55.300 0.125 0.000 0.972 85 M CB 0.186 32.869 32.600 0.139 0.000 1.400 85 M HN 0.312 nan 8.290 nan 0.000 0.508 86 G N -0.518 108.358 108.800 0.127 0.000 2.674 86 G HA2 0.006 3.967 3.960 0.001 0.000 0.686 86 G HA3 0.006 3.967 3.960 0.001 0.000 0.686 86 G C 0.350 175.316 174.900 0.110 0.000 1.195 86 G CA -0.542 44.636 45.100 0.128 0.000 0.776 86 G HN 0.374 nan 8.290 nan 0.000 0.654 87 G N -0.575 108.277 108.800 0.086 0.000 2.838 87 G HA2 0.562 4.522 3.960 0.001 0.000 0.210 87 G HA3 0.562 4.522 3.960 0.001 0.000 0.210 87 G C 0.894 175.826 174.900 0.054 0.000 1.153 87 G CA 1.918 47.057 45.100 0.064 0.000 0.778 87 G HN 1.947 nan 8.290 nan 0.000 0.539 88 T N -3.832 110.766 114.554 0.074 0.000 2.865 88 T HA 0.402 4.753 4.350 0.001 0.000 0.294 88 T C 0.708 175.481 174.700 0.121 0.000 1.119 88 T CA -0.443 61.701 62.100 0.073 0.000 1.007 88 T CB 2.100 71.006 68.868 0.064 0.000 1.225 88 T HN 0.015 nan 8.240 nan 0.000 0.515 89 E N 0.305 120.573 120.200 0.112 0.000 2.058 89 E HA -0.217 4.134 4.350 0.001 0.000 0.194 89 E C 1.701 178.439 176.600 0.230 0.000 0.997 89 E CA 1.598 58.104 56.400 0.176 0.000 0.801 89 E CB -0.127 29.641 29.700 0.113 0.000 0.746 89 E HN 0.790 nan 8.360 nan 0.000 0.450 90 E N 1.512 121.809 120.200 0.162 0.000 2.058 90 E HA -0.207 4.143 4.350 0.001 0.000 0.194 90 E C 1.792 178.503 176.600 0.185 0.000 0.997 90 E CA 1.571 58.077 56.400 0.176 0.000 0.801 90 E CB -0.012 29.758 29.700 0.117 0.000 0.746 90 E HN 0.296 nan 8.360 nan 0.000 0.450 91 E N -1.078 119.208 120.200 0.144 0.000 2.072 91 E HA -0.192 4.158 4.350 0.001 0.000 0.191 91 E C 1.932 178.611 176.600 0.130 0.000 0.985 91 E CA 0.984 57.450 56.400 0.109 0.000 0.801 91 E CB -0.390 29.366 29.700 0.093 0.000 0.750 91 E HN 0.350 nan 8.360 nan 0.000 0.452 92 Y N 1.010 121.344 120.300 0.057 0.000 2.069 92 Y HA -0.392 4.158 4.550 0.001 0.000 0.278 92 Y C 2.166 178.107 175.900 0.068 0.000 1.175 92 Y CA 2.141 60.273 58.100 0.054 0.000 1.134 92 Y CB -0.852 37.644 38.460 0.058 0.000 0.965 92 Y HN 0.152 nan 8.280 nan 0.000 0.498 93 Y N 1.058 121.289 120.300 -0.116 0.000 2.114 93 Y HA -0.359 4.191 4.550 0.001 0.000 0.282 93 Y C 2.332 178.140 175.900 -0.154 0.000 1.165 93 Y CA 2.200 60.190 58.100 -0.184 0.000 1.148 93 Y CB -0.640 37.786 38.460 -0.056 0.000 0.972 93 Y HN 0.195 nan 8.280 nan 0.000 0.504 94 N N 0.064 118.547 118.700 -0.362 0.000 2.188 94 N HA -0.160 4.580 4.740 0.001 0.000 0.184 94 N C 1.907 177.231 175.510 -0.311 0.000 1.018 94 N CA 1.513 54.305 53.050 -0.431 0.000 0.858 94 N CB -0.395 37.986 38.487 -0.177 0.000 0.989 94 N HN 0.319 nan 8.380 nan 0.000 0.426 95 V N 2.281 122.073 119.914 -0.204 0.000 2.233 95 V HA -0.200 3.920 4.120 0.001 0.000 0.247 95 V C 2.287 178.252 176.094 -0.214 0.000 1.050 95 V CA 1.599 63.807 62.300 -0.153 0.000 1.010 95 V CB -0.414 31.370 31.823 -0.065 0.000 0.637 95 V HN 0.243 nan 8.190 nan 0.000 0.444 96 E N 0.039 120.052 120.200 -0.311 0.000 2.110 96 E HA -0.257 4.093 4.350 0.001 0.000 0.193 96 E C 2.183 178.623 176.600 -0.266 0.000 0.988 96 E CA 1.440 57.665 56.400 -0.292 0.000 0.804 96 E CB -0.273 29.190 29.700 -0.395 0.000 0.745 96 E HN 0.635 nan 8.360 nan 0.000 0.458 97 K N 0.557 120.718 120.400 -0.399 0.000 2.026 97 K HA -0.160 4.161 4.320 0.001 0.000 0.208 97 K C 2.106 178.568 176.600 -0.230 0.000 1.048 97 K CA 0.881 56.948 56.287 -0.367 0.000 0.929 97 K CB -0.120 32.008 32.500 -0.621 0.000 0.713 97 K HN 0.004 nan 8.250 nan 0.000 0.439 98 L N 1.599 122.688 121.223 -0.224 0.000 2.141 98 L HA -0.037 4.304 4.340 0.001 0.000 0.209 98 L C 1.873 178.663 176.870 -0.133 0.000 1.094 98 L CA 1.392 56.132 54.840 -0.167 0.000 0.763 98 L CB -0.372 41.588 42.059 -0.165 0.000 0.908 98 L HN 0.294 nan 8.230 nan 0.000 0.437 99 I N -1.103 119.391 120.570 -0.126 0.000 2.202 99 I HA -0.185 3.985 4.170 0.001 0.000 0.242 99 I C 2.450 178.525 176.117 -0.070 0.000 1.091 99 I CA 1.193 62.441 61.300 -0.086 0.000 1.368 99 I CB -1.043 36.914 38.000 -0.072 0.000 1.058 99 I HN 0.339 nan 8.210 nan 0.000 0.410 100 G N 0.277 109.028 108.800 -0.082 0.000 2.421 100 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 100 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 100 G C 1.556 176.421 174.900 -0.059 0.000 1.171 100 G CA 0.450 45.512 45.100 -0.062 0.000 0.775 100 G HN 0.412 nan 8.290 nan 0.000 0.543 101 Q N 0.333 120.088 119.800 -0.075 0.000 2.061 101 Q HA -0.063 4.278 4.340 0.001 0.000 0.204 101 Q C 3.013 178.973 176.000 -0.066 0.000 0.984 101 Q CA 1.396 57.157 55.803 -0.070 0.000 0.846 101 Q CB -0.344 28.344 28.738 -0.084 0.000 0.902 101 Q HN 0.470 nan 8.270 nan 0.000 0.421 102 A N 1.264 124.039 122.820 -0.075 0.000 1.940 102 A HA -0.213 4.108 4.320 0.001 0.000 0.219 102 A C 1.953 179.513 177.584 -0.041 0.000 1.176 102 A CA 1.374 53.368 52.037 -0.071 0.000 0.631 102 A CB -0.285 18.667 19.000 -0.081 0.000 0.814 102 A HN 0.211 nan 8.150 nan 0.000 0.446 103 E N 0.116 120.309 120.200 -0.012 0.000 2.107 103 E HA -0.144 4.207 4.350 0.001 0.000 0.191 103 E C 1.466 178.135 176.600 0.115 0.000 0.982 103 E CA 1.028 57.463 56.400 0.059 0.000 0.809 103 E CB -0.437 29.313 29.700 0.083 0.000 0.756 103 E HN 0.529 nan 8.360 nan 0.000 0.459 104 D N 0.795 121.207 120.400 0.020 0.000 2.116 104 D HA -0.172 4.468 4.640 0.001 0.000 0.193 104 D C 1.995 178.306 176.300 0.018 0.000 0.998 104 D CA 0.698 54.700 54.000 0.004 0.000 0.836 104 D CB -0.189 40.594 40.800 -0.028 0.000 0.951 104 D HN 0.095 nan 8.370 nan 0.000 0.449 105 L N 0.913 122.125 121.223 -0.018 0.000 2.093 105 L HA -0.105 4.236 4.340 0.001 0.000 0.208 105 L C 2.048 178.884 176.870 -0.057 0.000 1.085 105 L CA 1.708 56.525 54.840 -0.039 0.000 0.755 105 L CB -0.617 41.404 42.059 -0.063 0.000 0.904 105 L HN -0.120 nan 8.230 nan 0.000 0.435 106 E N -0.856 119.284 120.200 -0.100 0.000 2.085 106 E HA -0.279 4.071 4.350 0.001 0.000 0.194 106 E C 2.099 178.337 176.600 -0.604 0.000 0.994 106 E CA 1.824 58.053 56.400 -0.284 0.000 0.801 106 E CB -0.194 29.312 29.700 -0.322 0.000 0.743 106 E HN 0.686 nan 8.360 nan 0.000 0.453 107 H N -0.002 118.825 119.070 -0.405 0.000 2.423 107 H HA -0.015 4.542 4.556 0.001 0.000 0.297 107 H C 1.832 177.093 175.328 -0.112 0.000 1.075 107 H CA 1.428 57.308 56.048 -0.280 0.000 1.342 107 H CB 0.118 29.821 29.762 -0.099 0.000 1.395 107 H HN 0.151 nan 8.280 nan 0.000 0.530 108 E N 0.141 120.345 120.200 0.007 0.000 2.058 108 E HA -0.223 4.127 4.350 0.001 0.000 0.194 108 E C 2.061 178.658 176.600 -0.005 0.000 0.997 108 E CA 1.123 57.524 56.400 0.003 0.000 0.801 108 E CB -0.723 28.972 29.700 -0.008 0.000 0.746 108 E HN 0.617 nan 8.360 nan 0.000 0.450 109 Y N 0.615 120.830 120.300 -0.143 0.000 2.165 109 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 109 Y C 2.157 178.041 175.900 -0.027 0.000 1.155 109 Y CA 1.606 59.633 58.100 -0.123 0.000 1.164 109 Y CB -0.703 37.658 38.460 -0.165 0.000 0.978 109 Y HN 0.105 nan 8.280 nan 0.000 0.513 110 Y N 0.584 120.706 120.300 -0.296 0.000 2.207 110 Y HA -0.296 4.254 4.550 0.000 0.000 0.287 110 Y C 2.352 178.072 175.900 -0.299 0.000 1.156 110 Y CA 1.079 58.959 58.100 -0.366 0.000 1.182 110 Y CB -0.236 38.087 38.460 -0.228 0.000 0.979 110 Y HN 0.114 nan 8.280 nan 0.000 0.521 111 K N -0.219 120.168 120.400 -0.021 0.000 2.286 111 K HA -0.169 4.152 4.320 0.001 0.000 0.203 111 K C 1.869 178.401 176.600 -0.113 0.000 1.045 111 K CA 1.736 57.993 56.287 -0.050 0.000 0.935 111 K CB -0.310 32.175 32.500 -0.025 0.000 0.737 111 K HN 0.394 nan 8.250 nan 0.000 0.460 112 T N -1.705 112.733 114.554 -0.194 0.000 3.081 112 T HA 0.158 4.509 4.350 0.001 0.000 0.250 112 T C 0.739 175.305 174.700 -0.224 0.000 1.100 112 T CA -0.195 61.789 62.100 -0.193 0.000 1.038 112 T CB -0.031 68.719 68.868 -0.197 0.000 0.962 112 T HN -0.070 nan 8.240 nan 0.000 0.516 113 L N 1.243 122.298 121.223 -0.280 0.000 2.439 113 L HA 0.352 4.692 4.340 0.001 0.000 0.261 113 L C 0.683 177.427 176.870 -0.210 0.000 1.153 113 L CA -0.914 53.758 54.840 -0.280 0.000 0.808 113 L CB 0.312 42.156 42.059 -0.359 0.000 1.126 113 L HN 0.114 nan 8.230 nan 0.000 0.460 114 M N -0.658 118.818 119.600 -0.207 0.000 2.576 114 M HA -0.199 4.282 4.480 0.001 0.000 0.200 114 M C -0.846 175.375 176.300 -0.132 0.000 0.487 114 M CA 0.892 56.087 55.300 -0.175 0.000 0.553 114 M CB -2.296 30.200 32.600 -0.173 0.000 2.042 114 M HN 0.484 nan 8.290 nan 0.000 0.758 115 K N 1.299 121.627 120.400 -0.120 0.000 2.323 115 K HA 0.577 4.897 4.320 0.001 0.000 0.259 115 K C -1.579 174.975 176.600 -0.077 0.000 0.947 115 K CA -1.721 54.511 56.287 -0.091 0.000 0.819 115 K CB 1.260 33.708 32.500 -0.088 0.000 1.109 115 K HN -0.076 nan 8.250 nan 0.000 0.429 116 P HA -0.027 nan 4.420 nan 0.000 0.285 116 P C -0.460 176.815 177.300 -0.042 0.000 1.521 116 P CA 0.208 63.276 63.100 -0.054 0.000 0.792 116 P CB 0.165 31.837 31.700 -0.047 0.000 1.613 117 E N 0.457 120.631 120.200 -0.042 0.000 7.174 117 E HA -0.309 4.041 4.350 0.001 0.000 0.185 117 E C 0.982 177.566 176.600 -0.027 0.000 1.447 117 E CA 1.301 57.682 56.400 -0.030 0.000 2.477 117 E CB -1.237 28.450 29.700 -0.022 0.000 1.696 117 E HN 0.135 nan 8.360 nan 0.000 0.481 118 E N -0.516 119.673 120.200 -0.018 0.000 4.560 118 E HA -0.451 3.900 4.350 0.001 0.000 0.192 118 E C 1.401 177.990 176.600 -0.017 0.000 1.355 118 E CA 3.191 59.582 56.400 -0.015 0.000 2.225 118 E CB -1.437 28.255 29.700 -0.014 0.000 1.915 118 E HN 0.665 nan 8.360 nan 0.000 0.298 119 E N 0.821 121.007 120.200 -0.024 0.000 2.216 119 E HA -0.070 4.281 4.350 0.001 0.000 0.192 119 E C 2.193 178.773 176.600 -0.033 0.000 0.988 119 E CA 1.289 57.674 56.400 -0.026 0.000 0.834 119 E CB -0.192 29.491 29.700 -0.030 0.000 0.772 119 E HN 0.285 nan 8.360 nan 0.000 0.479 120 K N 0.361 120.738 120.400 -0.038 0.000 2.001 120 K HA -0.233 4.087 4.320 0.001 0.000 0.214 120 K C 2.266 178.847 176.600 -0.032 0.000 1.050 120 K CA 1.891 58.151 56.287 -0.045 0.000 0.934 120 K CB -0.009 32.464 32.500 -0.046 0.000 0.718 120 K HN 0.139 nan 8.250 nan 0.000 0.443 121 Q N 0.658 120.446 119.800 -0.020 0.000 2.135 121 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 121 Q C 1.959 177.954 176.000 -0.009 0.000 0.981 121 Q CA 1.543 57.341 55.803 -0.009 0.000 0.856 121 Q CB -0.237 28.500 28.738 -0.002 0.000 0.902 121 Q HN 0.328 nan 8.270 nan 0.000 0.425 122 K N 0.415 120.808 120.400 -0.012 0.000 2.148 122 K HA -0.034 4.286 4.320 0.001 0.000 0.204 122 K C 1.969 178.562 176.600 -0.012 0.000 1.050 122 K CA 0.614 56.896 56.287 -0.009 0.000 0.942 122 K CB -0.041 32.453 32.500 -0.009 0.000 0.724 122 K HN 0.105 nan 8.250 nan 0.000 0.446 123 I N 0.429 120.986 120.570 -0.022 0.000 2.286 123 I HA -0.207 3.964 4.170 0.001 0.000 0.245 123 I C 2.041 178.139 176.117 -0.031 0.000 1.104 123 I CA 0.843 62.126 61.300 -0.028 0.000 1.397 123 I CB -0.111 37.864 38.000 -0.041 0.000 1.072 123 I HN 0.130 nan 8.210 nan 0.000 0.417 124 I N 0.633 121.183 120.570 -0.033 0.000 2.151 124 I HA -0.338 3.832 4.170 0.001 0.000 0.243 124 I C 2.517 178.612 176.117 -0.037 0.000 1.080 124 I CA 1.405 62.681 61.300 -0.041 0.000 1.339 124 I CB -0.280 37.704 38.000 -0.028 0.000 1.039 124 I HN 0.125 nan 8.210 nan 0.000 0.409 125 K N 0.932 121.326 120.400 -0.011 0.000 2.032 125 K HA -0.190 4.130 4.320 0.001 0.000 0.209 125 K C 1.899 178.504 176.600 0.009 0.000 1.048 125 K CA 1.478 57.770 56.287 0.009 0.000 0.927 125 K CB -0.348 32.163 32.500 0.018 0.000 0.712 125 K HN 0.309 nan 8.250 nan 0.000 0.441 126 E N 0.002 120.203 120.200 0.000 0.000 2.049 126 E HA -0.223 4.127 4.350 0.001 0.000 0.198 126 E C 1.987 178.586 176.600 -0.000 0.000 1.007 126 E CA 1.891 58.293 56.400 0.003 0.000 0.809 126 E CB -0.332 29.366 29.700 -0.003 0.000 0.749 126 E HN 0.525 nan 8.360 nan 0.000 0.450 127 I N -1.488 119.068 120.570 -0.022 0.000 2.406 127 I HA -0.138 4.032 4.170 0.001 0.000 0.249 127 I C 2.091 178.173 176.117 -0.058 0.000 1.122 127 I CA 1.033 62.311 61.300 -0.036 0.000 1.431 127 I CB -0.294 37.676 38.000 -0.049 0.000 1.087 127 I HN 0.001 nan 8.210 nan 0.000 0.424 128 L N 1.350 122.512 121.223 -0.103 0.000 2.275 128 L HA -0.068 4.273 4.340 0.001 0.000 0.215 128 L C 1.713 178.658 176.870 0.124 0.000 1.119 128 L CA 0.936 55.689 54.840 -0.146 0.000 0.790 128 L CB -0.786 41.128 42.059 -0.242 0.000 0.919 128 L HN 0.410 nan 8.230 nan 0.000 0.443 129 N N -0.553 118.200 118.700 0.088 0.000 2.299 129 N HA 0.047 4.788 4.740 0.001 0.000 0.187 129 N C 1.186 176.750 175.510 0.089 0.000 1.099 129 N CA 0.777 53.894 53.050 0.112 0.000 0.867 129 N CB 0.900 39.435 38.487 0.081 0.000 0.974 129 N HN 0.301 nan 8.380 nan 0.000 0.477 130 G N 0.509 109.348 108.800 0.065 0.000 2.560 130 G HA2 0.102 4.063 3.960 0.001 0.000 0.212 130 G HA3 0.102 4.063 3.960 0.001 0.000 0.212 130 G C 1.101 176.032 174.900 0.052 0.000 2.038 130 G CA 0.052 45.182 45.100 0.049 0.000 0.728 130 G HN -0.024 nan 8.290 nan 0.000 0.784 131 K N -0.026 120.392 120.400 0.029 0.000 2.262 131 K HA 0.173 4.494 4.320 0.001 0.000 0.200 131 K C 2.519 179.131 176.600 0.019 0.000 1.049 131 K CA 0.213 56.513 56.287 0.022 0.000 0.979 131 K CB 0.155 32.660 32.500 0.008 0.000 0.773 131 K HN 0.138 nan 8.250 nan 0.000 0.474 132 V N 2.004 121.922 119.914 0.006 0.000 2.233 132 V HA -0.206 3.915 4.120 0.001 0.000 0.247 132 V C -1.053 175.080 176.094 0.065 0.000 1.050 132 V CA 1.950 64.241 62.300 -0.016 0.000 1.010 132 V CB -1.147 30.596 31.823 -0.133 0.000 0.637 132 V HN 0.189 nan 8.190 nan 0.000 0.444 133 P HA -0.105 nan 4.420 nan 0.000 0.216 133 P C 1.920 179.312 177.300 0.152 0.000 1.150 133 P CA 1.249 64.513 63.100 0.273 0.000 0.837 133 P CB -0.125 31.769 31.700 0.322 0.000 0.786 134 V N -0.589 119.385 119.914 0.100 0.000 2.332 134 V HA -0.240 3.881 4.120 0.001 0.000 0.248 134 V C 2.460 178.571 176.094 0.028 0.000 1.055 134 V CA 1.747 64.085 62.300 0.063 0.000 1.038 134 V CB -1.210 30.639 31.823 0.044 0.000 0.651 134 V HN 0.070 nan 8.190 nan 0.000 0.450 135 L N -0.977 120.246 121.223 -0.001 0.000 2.072 135 L HA -0.108 4.233 4.340 0.001 0.000 0.205 135 L C 2.365 179.184 176.870 -0.084 0.000 1.079 135 L CA 1.230 56.047 54.840 -0.038 0.000 0.752 135 L CB -0.495 41.537 42.059 -0.046 0.000 0.906 135 L HN 0.271 nan 8.230 nan 0.000 0.436 136 L N -0.204 120.928 121.223 -0.150 0.000 2.127 136 L HA -0.262 4.079 4.340 0.001 0.000 0.211 136 L C 2.130 178.894 176.870 -0.178 0.000 1.089 136 L CA 1.399 56.038 54.840 -0.335 0.000 0.757 136 L CB -0.549 41.002 42.059 -0.845 0.000 0.899 136 L HN 0.325 nan 8.230 nan 0.000 0.434 137 D N 0.200 120.601 120.400 0.003 0.000 2.162 137 D HA -0.127 4.514 4.640 0.001 0.000 0.203 137 D C 2.176 178.502 176.300 0.044 0.000 0.967 137 D CA 0.874 54.943 54.000 0.116 0.000 0.840 137 D CB 0.108 41.003 40.800 0.158 0.000 0.972 137 D HN 0.195 nan 8.370 nan 0.000 0.482 138 I N 0.204 120.779 120.570 0.009 0.000 2.179 138 I HA -0.226 3.945 4.170 0.001 0.000 0.242 138 I C 2.261 178.358 176.117 -0.033 0.000 1.088 138 I CA 0.764 62.059 61.300 -0.008 0.000 1.357 138 I CB -0.117 37.874 38.000 -0.016 0.000 1.051 138 I HN 0.112 nan 8.210 nan 0.000 0.409 139 I N -0.222 120.311 120.570 -0.061 0.000 2.151 139 I HA -0.410 3.760 4.170 0.001 0.000 0.243 139 I C 2.643 178.721 176.117 -0.065 0.000 1.080 139 I CA 1.362 62.608 61.300 -0.090 0.000 1.339 139 I CB -0.438 37.483 38.000 -0.131 0.000 1.039 139 I HN 0.384 nan 8.210 nan 0.000 0.409 140 C N 0.492 119.777 119.300 -0.024 0.000 2.401 140 C HA -0.157 4.304 4.460 0.001 0.000 0.276 140 C C 2.745 177.744 174.990 0.015 0.000 1.233 140 C CA 0.791 59.822 59.018 0.022 0.000 1.753 140 C CB -1.020 26.782 27.740 0.102 0.000 2.029 140 C HN 0.494 nan 8.230 nan 0.000 0.478 141 E N 0.701 120.908 120.200 0.012 0.000 2.072 141 E HA -0.118 4.233 4.350 0.001 0.000 0.191 141 E C 2.336 178.931 176.600 -0.008 0.000 0.985 141 E CA 1.111 57.516 56.400 0.009 0.000 0.801 141 E CB -0.623 29.085 29.700 0.013 0.000 0.750 141 E HN 0.572 nan 8.360 nan 0.000 0.452 142 S N 1.192 116.873 115.700 -0.032 0.000 2.370 142 S HA -0.121 4.350 4.470 0.001 0.000 0.226 142 S C 2.144 176.714 174.600 -0.050 0.000 1.033 142 S CA 0.881 59.047 58.200 -0.056 0.000 1.011 142 S CB -0.248 62.895 63.200 -0.095 0.000 0.852 142 S HN 0.191 nan 8.310 nan 0.000 0.457 143 L N 0.912 122.107 121.223 -0.047 0.000 2.056 143 L HA -0.094 4.246 4.340 0.001 0.000 0.207 143 L C 2.488 179.363 176.870 0.008 0.000 1.078 143 L CA 1.243 56.068 54.840 -0.024 0.000 0.749 143 L CB -0.432 41.613 42.059 -0.023 0.000 0.901 143 L HN 0.241 nan 8.230 nan 0.000 0.433 144 K N 0.512 120.919 120.400 0.012 0.000 2.152 144 K HA -0.154 4.167 4.320 0.001 0.000 0.206 144 K C 1.856 178.467 176.600 0.017 0.000 1.048 144 K CA 1.313 57.613 56.287 0.020 0.000 0.933 144 K CB -0.045 32.468 32.500 0.022 0.000 0.721 144 K HN 0.289 nan 8.250 nan 0.000 0.447 145 A N 0.124 122.950 122.820 0.011 0.000 2.238 145 A HA 0.068 4.389 4.320 0.001 0.000 0.208 145 A C 0.834 178.427 177.584 0.014 0.000 1.177 145 A CA 0.145 52.191 52.037 0.014 0.000 0.804 145 A CB -0.110 18.898 19.000 0.013 0.000 0.823 145 A HN 0.266 nan 8.150 nan 0.000 0.482 146 S N -0.051 115.656 115.700 0.013 0.000 2.576 146 S HA 0.231 4.701 4.470 0.001 0.000 0.276 146 S C 1.512 176.126 174.600 0.023 0.000 1.339 146 S CA 0.430 58.640 58.200 0.018 0.000 1.039 146 S CB 0.697 63.911 63.200 0.023 0.000 0.902 146 S HN 0.637 nan 8.310 nan 0.000 0.516 147 T N 1.534 116.102 114.554 0.023 0.000 3.081 147 T HA 0.365 4.715 4.350 0.001 0.000 0.250 147 T C 0.766 175.479 174.700 0.022 0.000 1.100 147 T CA 0.221 62.334 62.100 0.022 0.000 1.038 147 T CB -0.135 68.746 68.868 0.022 0.000 0.962 147 T HN 0.636 nan 8.240 nan 0.000 0.516 148 G N -0.003 108.812 108.800 0.025 0.000 3.013 148 G HA2 0.422 4.382 3.960 0.001 0.000 0.278 148 G HA3 0.422 4.382 3.960 0.001 0.000 0.278 148 G C 0.441 175.359 174.900 0.029 0.000 1.353 148 G CA -0.724 44.390 45.100 0.024 0.000 1.043 148 G HN -0.014 nan 8.290 nan 0.000 0.523 149 K N -1.133 119.281 120.400 0.023 0.000 2.283 149 K HA 0.166 4.486 4.320 0.001 0.000 0.202 149 K C 1.161 177.782 176.600 0.035 0.000 1.048 149 K CA 0.596 56.895 56.287 0.021 0.000 0.948 149 K CB -0.715 31.787 32.500 0.002 0.000 0.742 149 K HN 0.349 nan 8.250 nan 0.000 0.458 150 L N -2.311 118.942 121.223 0.050 0.000 2.391 150 L HA 0.544 4.885 4.340 0.001 0.000 0.266 150 L C 1.936 178.894 176.870 0.147 0.000 1.035 150 L CA -0.247 54.654 54.840 0.101 0.000 0.877 150 L CB 0.622 42.712 42.059 0.051 0.000 1.504 150 L HN 0.027 nan 8.230 nan 0.000 0.503 151 A N -0.007 122.928 122.820 0.192 0.000 1.883 151 A HA -0.001 4.319 4.320 0.001 0.000 0.217 151 A C 0.664 178.262 177.584 0.024 0.000 1.186 151 A CA 1.436 53.514 52.037 0.068 0.000 0.624 151 A CB -0.253 18.755 19.000 0.013 0.000 0.822 151 A HN 0.293 nan 8.150 nan 0.000 0.444 152 V N -1.210 118.724 119.914 0.034 0.000 2.462 152 V HA 0.597 4.717 4.120 0.001 0.000 0.288 152 V C 0.620 176.733 176.094 0.031 0.000 1.020 152 V CA -0.287 62.025 62.300 0.019 0.000 0.857 152 V CB 0.136 31.963 31.823 0.007 0.000 1.013 152 V HN 1.413 nan 8.190 nan 0.000 0.431 153 G N 4.588 113.406 108.800 0.029 0.000 2.552 153 G HA2 -0.215 3.745 3.960 0.001 0.000 0.265 153 G HA3 -0.215 3.745 3.960 0.001 0.000 0.265 153 G C 0.152 175.068 174.900 0.027 0.000 1.234 153 G CA 0.598 45.714 45.100 0.027 0.000 0.944 153 G HN 0.588 nan 8.290 nan 0.000 0.568 154 D N 0.779 121.191 120.400 0.021 0.000 2.441 154 D HA 0.160 4.800 4.640 0.001 0.000 0.210 154 D C 0.785 177.092 176.300 0.012 0.000 1.102 154 D CA 0.447 54.456 54.000 0.015 0.000 0.840 154 D CB 0.352 41.157 40.800 0.009 0.000 0.990 154 D HN 0.336 nan 8.370 nan 0.000 0.505 155 K N 0.962 121.373 120.400 0.018 0.000 2.118 155 K HA 0.388 4.708 4.320 0.001 0.000 0.254 155 K C 0.013 176.628 176.600 0.024 0.000 0.961 155 K CA -0.800 55.498 56.287 0.018 0.000 0.876 155 K CB 2.705 35.219 32.500 0.023 0.000 1.077 155 K HN -0.248 nan 8.250 nan 0.000 0.440 156 V N 2.255 122.180 119.914 0.019 0.000 2.673 156 V HA 0.043 4.164 4.120 0.001 0.000 0.303 156 V C 0.735 176.848 176.094 0.032 0.000 1.046 156 V CA 0.348 62.660 62.300 0.021 0.000 1.126 156 V CB 0.611 32.437 31.823 0.005 0.000 0.934 156 V HN 1.025 nan 8.190 nan 0.000 0.487 157 T N 1.833 116.409 114.554 0.037 0.000 2.865 157 T HA 0.460 4.810 4.350 0.001 0.000 0.294 157 T C 0.466 175.180 174.700 0.023 0.000 1.119 157 T CA -0.692 61.429 62.100 0.035 0.000 1.007 157 T CB 1.390 70.280 68.868 0.037 0.000 1.225 157 T HN 0.284 nan 8.240 nan 0.000 0.515 158 L N 1.207 122.440 121.223 0.016 0.000 2.187 158 L HA 0.160 4.501 4.340 0.001 0.000 0.213 158 L C 2.600 179.466 176.870 -0.005 0.000 1.100 158 L CA 2.368 57.209 54.840 0.002 0.000 0.765 158 L CB -1.317 40.744 42.059 0.005 0.000 0.904 158 L HN 0.918 nan 8.230 nan 0.000 0.437 159 A N -0.876 121.938 122.820 -0.010 0.000 1.933 159 A HA -0.197 4.124 4.320 0.001 0.000 0.218 159 A C 1.980 179.554 177.584 -0.018 0.000 1.175 159 A CA 1.715 53.730 52.037 -0.036 0.000 0.628 159 A CB -0.677 18.286 19.000 -0.061 0.000 0.814 159 A HN 0.539 nan 8.150 nan 0.000 0.444 160 D N 0.339 120.775 120.400 0.060 0.000 2.104 160 D HA -0.149 4.492 4.640 0.001 0.000 0.194 160 D C 1.982 178.362 176.300 0.133 0.000 0.994 160 D CA 1.446 55.563 54.000 0.196 0.000 0.830 160 D CB -0.320 40.598 40.800 0.197 0.000 0.959 160 D HN 0.506 nan 8.370 nan 0.000 0.452 161 L N 0.419 121.671 121.223 0.049 0.000 2.072 161 L HA -0.091 4.250 4.340 0.001 0.000 0.205 161 L C 2.670 179.536 176.870 -0.007 0.000 1.079 161 L CA 0.494 55.343 54.840 0.015 0.000 0.752 161 L CB -0.555 41.494 42.059 -0.017 0.000 0.906 161 L HN -0.110 nan 8.230 nan 0.000 0.436 162 V N 0.217 120.118 119.914 -0.021 0.000 2.407 162 V HA -0.259 3.862 4.120 0.001 0.000 0.248 162 V C 2.418 178.479 176.094 -0.055 0.000 1.055 162 V CA 1.504 63.781 62.300 -0.037 0.000 1.049 162 V CB -0.310 31.491 31.823 -0.037 0.000 0.662 162 V HN 0.297 nan 8.190 nan 0.000 0.455 163 L N 1.127 122.312 121.223 -0.063 0.000 1.976 163 L HA -0.140 4.200 4.340 0.001 0.000 0.209 163 L C 2.327 179.157 176.870 -0.067 0.000 1.071 163 L CA 2.472 57.251 54.840 -0.101 0.000 0.746 163 L CB -0.764 41.172 42.059 -0.205 0.000 0.890 163 L HN 0.492 nan 8.230 nan 0.000 0.432 164 I N -2.132 118.437 120.570 -0.001 0.000 2.361 164 I HA -0.148 4.023 4.170 0.001 0.000 0.251 164 I C 2.338 178.418 176.117 -0.061 0.000 1.133 164 I CA 1.520 62.823 61.300 0.005 0.000 1.413 164 I CB -0.961 37.074 38.000 0.058 0.000 1.073 164 I HN 0.202 nan 8.210 nan 0.000 0.424 165 A N 1.351 124.121 122.820 -0.084 0.000 1.902 165 A HA -0.062 4.259 4.320 0.001 0.000 0.217 165 A C 2.398 179.817 177.584 -0.275 0.000 1.181 165 A CA 2.051 53.984 52.037 -0.174 0.000 0.623 165 A CB -1.061 17.856 19.000 -0.139 0.000 0.818 165 A HN 0.361 nan 8.150 nan 0.000 0.443 166 V N 0.716 120.528 119.914 -0.169 0.000 2.358 166 V HA -0.218 3.903 4.120 0.001 0.000 0.246 166 V C 2.412 178.423 176.094 -0.138 0.000 1.047 166 V CA 1.597 63.813 62.300 -0.140 0.000 1.035 166 V CB -0.691 31.077 31.823 -0.093 0.000 0.658 166 V HN 0.508 nan 8.190 nan 0.000 0.452 167 I N 0.554 121.052 120.570 -0.121 0.000 2.264 167 I HA -0.233 3.937 4.170 0.001 0.000 0.248 167 I C 2.242 178.306 176.117 -0.089 0.000 1.111 167 I CA 1.674 62.917 61.300 -0.096 0.000 1.382 167 I CB -1.421 36.530 38.000 -0.082 0.000 1.060 167 I HN 0.338 nan 8.210 nan 0.000 0.418 168 D N -0.208 120.113 120.400 -0.132 0.000 2.178 168 D HA -0.183 4.458 4.640 0.001 0.000 0.201 168 D C 2.176 178.396 176.300 -0.133 0.000 0.980 168 D CA 1.146 55.066 54.000 -0.132 0.000 0.842 168 D CB -0.266 40.425 40.800 -0.182 0.000 0.948 168 D HN 0.371 nan 8.370 nan 0.000 0.472 169 H N -0.255 118.662 119.070 -0.256 0.000 2.395 169 H HA 0.031 4.588 4.556 0.001 0.000 0.299 169 H C 2.292 177.439 175.328 -0.303 0.000 1.070 169 H CA 0.373 56.114 56.048 -0.511 0.000 1.356 169 H CB -0.286 28.842 29.762 -1.055 0.000 1.401 169 H HN 0.021 nan 8.280 nan 0.000 0.524 170 V N 0.921 120.798 119.914 -0.061 0.000 2.358 170 V HA -0.221 3.900 4.120 0.001 0.000 0.246 170 V C 2.645 178.747 176.094 0.013 0.000 1.047 170 V CA 2.243 64.522 62.300 -0.036 0.000 1.035 170 V CB -0.925 30.866 31.823 -0.054 0.000 0.658 170 V HN 0.602 nan 8.190 nan 0.000 0.452 171 T N -2.673 111.902 114.554 0.034 0.000 2.962 171 T HA -0.180 4.171 4.350 0.001 0.000 0.270 171 T C 1.435 176.181 174.700 0.077 0.000 1.088 171 T CA 1.341 63.486 62.100 0.074 0.000 1.127 171 T CB -0.424 68.488 68.868 0.073 0.000 0.883 171 T HN 0.389 nan 8.240 nan 0.000 0.493 172 D N 1.379 121.826 120.400 0.079 0.000 2.178 172 D HA 0.041 4.682 4.640 0.001 0.000 0.201 172 D C 1.970 178.347 176.300 0.129 0.000 0.980 172 D CA 0.740 54.814 54.000 0.123 0.000 0.842 172 D CB -0.162 40.755 40.800 0.195 0.000 0.948 172 D HN 0.430 nan 8.370 nan 0.000 0.472 173 L N -0.602 120.689 121.223 0.114 0.000 2.162 173 L HA 0.060 4.401 4.340 0.001 0.000 0.205 173 L C 0.486 177.389 176.870 0.054 0.000 1.086 173 L CA 0.558 55.447 54.840 0.081 0.000 0.778 173 L CB 0.230 42.316 42.059 0.045 0.000 0.928 173 L HN -0.116 nan 8.230 nan 0.000 0.446 174 D N -0.024 120.415 120.400 0.064 0.000 2.470 174 D HA 0.036 4.676 4.640 0.001 0.000 0.233 174 D C 0.616 177.011 176.300 0.159 0.000 1.372 174 D CA -0.292 53.777 54.000 0.115 0.000 0.994 174 D CB 1.132 42.020 40.800 0.145 0.000 1.377 174 D HN -0.090 nan 8.370 nan 0.000 0.586 175 K N 2.598 123.076 120.400 0.131 0.000 2.283 175 K HA -0.076 4.244 4.320 0.001 0.000 0.202 175 K C 0.114 176.804 176.600 0.150 0.000 1.048 175 K CA 1.117 57.479 56.287 0.125 0.000 0.948 175 K CB 0.313 32.869 32.500 0.092 0.000 0.742 175 K HN 0.260 nan 8.250 nan 0.000 0.458 176 E N 0.085 120.386 120.200 0.169 0.000 2.501 176 E HA 0.072 4.422 4.350 0.001 0.000 0.200 176 E C 0.873 177.586 176.600 0.188 0.000 1.016 176 E CA -0.303 56.187 56.400 0.150 0.000 0.921 176 E CB -0.340 29.421 29.700 0.102 0.000 1.034 176 E HN 0.210 nan 8.360 nan 0.000 0.468 177 F N 0.634 120.646 119.950 0.104 0.000 2.216 177 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 177 F C 1.404 177.328 175.800 0.205 0.000 1.085 177 F CA 1.125 59.203 58.000 0.130 0.000 1.326 177 F CB 0.318 39.382 39.000 0.107 0.000 1.027 177 F HN -0.009 nan 8.300 nan 0.000 0.497 178 L N -0.669 120.716 121.223 0.271 0.000 2.667 178 L HA 0.153 4.493 4.340 0.001 0.000 0.232 178 L C 0.503 177.577 176.870 0.340 0.000 1.138 178 L CA 0.187 55.225 54.840 0.329 0.000 0.921 178 L CB -0.451 41.764 42.059 0.259 0.000 1.180 178 L HN -0.254 nan 8.230 nan 0.000 0.487 179 T N 0.745 115.403 114.554 0.174 0.000 2.769 179 T HA 0.390 4.740 4.350 0.001 0.000 0.293 179 T C 1.249 175.950 174.700 0.002 0.000 0.931 179 T CA 0.733 62.884 62.100 0.084 0.000 1.139 179 T CB 0.588 69.481 68.868 0.042 0.000 0.881 179 T HN 0.527 nan 8.240 nan 0.000 0.532 180 G N 3.285 112.066 108.800 -0.033 0.000 2.176 180 G HA2 -0.206 3.755 3.960 0.001 0.000 0.253 180 G HA3 -0.206 3.755 3.960 0.001 0.000 0.253 180 G C 0.057 174.902 174.900 -0.091 0.000 0.979 180 G CA 0.039 45.096 45.100 -0.071 0.000 0.641 180 G HN 0.641 nan 8.290 nan 0.000 0.530 181 K N -1.603 118.761 120.400 -0.060 0.000 2.433 181 K HA 0.570 4.890 4.320 0.001 0.000 0.252 181 K C 0.068 176.643 176.600 -0.042 0.000 1.015 181 K CA -1.156 54.975 56.287 -0.260 0.000 0.860 181 K CB 1.340 33.427 32.500 -0.688 0.000 1.359 181 K HN 0.384 nan 8.250 nan 0.000 0.452 182 Y N -0.804 119.530 120.300 0.057 0.000 3.078 182 Y HA -0.180 4.370 4.550 0.000 0.000 0.202 182 Y C -1.580 174.382 175.900 0.104 0.000 1.322 182 Y CA -0.409 57.716 58.100 0.041 0.000 1.118 182 Y CB -1.794 36.654 38.460 -0.020 0.000 1.343 182 Y HN 0.563 nan 8.280 nan 0.000 0.499 183 P HA -0.190 nan 4.420 nan 0.000 0.219 183 P C 0.942 178.350 177.300 0.180 0.000 1.146 183 P CA 1.879 65.106 63.100 0.211 0.000 0.808 183 P CB 0.321 32.082 31.700 0.101 0.000 0.779 184 E N -0.459 119.823 120.200 0.137 0.000 2.204 184 E HA -0.071 4.280 4.350 0.001 0.000 0.194 184 E C 2.135 178.799 176.600 0.106 0.000 0.989 184 E CA 0.758 57.221 56.400 0.106 0.000 0.824 184 E CB -0.684 29.061 29.700 0.076 0.000 0.756 184 E HN 0.321 nan 8.360 nan 0.000 0.477 185 I N 0.203 120.817 120.570 0.073 0.000 2.277 185 I HA -0.192 3.979 4.170 0.001 0.000 0.243 185 I C 2.076 178.204 176.117 0.019 0.000 1.094 185 I CA 0.750 62.050 61.300 0.001 0.000 1.393 185 I CB -0.241 37.693 38.000 -0.111 0.000 1.078 185 I HN 0.216 nan 8.210 nan 0.000 0.417 186 H N 0.841 119.977 119.070 0.111 0.000 2.352 186 H HA -0.217 4.340 4.556 0.001 0.000 0.299 186 H C 2.111 177.481 175.328 0.071 0.000 1.097 186 H CA 1.635 57.734 56.048 0.084 0.000 1.311 186 H CB -0.178 29.625 29.762 0.068 0.000 1.377 186 H HN 0.129 nan 8.280 nan 0.000 0.504 187 K N 0.347 120.867 120.400 0.200 0.000 2.097 187 K HA -0.126 4.194 4.320 0.001 0.000 0.205 187 K C 2.275 178.931 176.600 0.093 0.000 1.050 187 K CA 1.020 57.380 56.287 0.122 0.000 0.938 187 K CB -0.355 32.207 32.500 0.104 0.000 0.718 187 K HN 0.382 nan 8.250 nan 0.000 0.442 188 H N 0.430 119.522 119.070 0.037 0.000 2.321 188 H HA -0.113 4.443 4.556 0.001 0.000 0.300 188 H C 2.106 177.443 175.328 0.014 0.000 1.087 188 H CA 2.031 58.088 56.048 0.015 0.000 1.319 188 H CB 0.045 29.805 29.762 -0.004 0.000 1.379 188 H HN 0.182 nan 8.280 nan 0.000 0.501 189 R N 0.702 121.207 120.500 0.008 0.000 2.083 189 R HA -0.162 4.179 4.340 0.001 0.000 0.237 189 R C 2.541 178.798 176.300 -0.071 0.000 1.137 189 R CA 1.920 57.998 56.100 -0.036 0.000 0.951 189 R CB -0.275 30.063 30.300 0.063 0.000 0.851 189 R HN 0.500 nan 8.270 nan 0.000 0.434 190 E N 0.034 120.226 120.200 -0.013 0.000 2.049 190 E HA -0.243 4.108 4.350 0.001 0.000 0.198 190 E C 1.534 178.104 176.600 -0.051 0.000 1.007 190 E CA 1.802 58.194 56.400 -0.013 0.000 0.809 190 E CB -0.037 29.676 29.700 0.021 0.000 0.749 190 E HN 0.396 nan 8.360 nan 0.000 0.450 191 N N 0.601 119.254 118.700 -0.079 0.000 2.166 191 N HA -0.162 4.579 4.740 0.001 0.000 0.186 191 N C 1.813 177.244 175.510 -0.131 0.000 1.019 191 N CA 0.694 53.690 53.050 -0.092 0.000 0.856 191 N CB -0.455 37.984 38.487 -0.081 0.000 0.993 191 N HN 0.180 nan 8.380 nan 0.000 0.426 192 L N 1.218 122.301 121.223 -0.233 0.000 2.017 192 L HA -0.030 4.310 4.340 0.001 0.000 0.208 192 L C 1.958 178.767 176.870 -0.102 0.000 1.073 192 L CA 1.407 56.118 54.840 -0.215 0.000 0.745 192 L CB -0.658 41.202 42.059 -0.332 0.000 0.894 192 L HN 0.112 nan 8.230 nan 0.000 0.432 193 L N -0.831 120.346 121.223 -0.077 0.000 2.093 193 L HA -0.155 4.185 4.340 0.001 0.000 0.208 193 L C 2.680 179.534 176.870 -0.026 0.000 1.085 193 L CA 1.140 55.959 54.840 -0.033 0.000 0.755 193 L CB -1.179 40.870 42.059 -0.017 0.000 0.904 193 L HN 0.393 nan 8.230 nan 0.000 0.435 194 A N -0.306 122.494 122.820 -0.032 0.000 1.908 194 A HA -0.207 4.113 4.320 0.001 0.000 0.218 194 A C 2.507 180.077 177.584 -0.023 0.000 1.181 194 A CA 2.255 54.278 52.037 -0.023 0.000 0.627 194 A CB -0.585 18.401 19.000 -0.024 0.000 0.818 194 A HN 0.371 nan 8.150 nan 0.000 0.445 195 S N -1.293 114.387 115.700 -0.033 0.000 2.453 195 S HA 0.054 4.524 4.470 0.001 0.000 0.231 195 S C 1.051 175.639 174.600 -0.021 0.000 1.005 195 S CA 0.950 59.134 58.200 -0.027 0.000 0.949 195 S CB -0.060 63.119 63.200 -0.035 0.000 0.774 195 S HN 0.449 nan 8.310 nan 0.000 0.510 196 S N 1.052 116.740 115.700 -0.022 0.000 2.259 196 S HA 0.392 4.862 4.470 0.001 0.000 0.181 196 S C -2.317 172.282 174.600 -0.002 0.000 1.589 196 S CA -1.682 56.510 58.200 -0.013 0.000 1.234 196 S CB 0.657 63.847 63.200 -0.018 0.000 1.119 196 S HN -0.036 nan 8.310 nan 0.000 0.458 197 P HA -0.129 nan 4.420 nan 0.000 0.217 197 P C 1.368 178.680 177.300 0.020 0.000 1.151 197 P CA 1.143 64.247 63.100 0.008 0.000 0.849 197 P CB 0.153 31.855 31.700 0.004 0.000 0.787 198 R N -1.236 119.274 120.500 0.017 0.000 2.081 198 R HA -0.099 4.242 4.340 0.001 0.000 0.235 198 R C 2.254 178.593 176.300 0.065 0.000 1.131 198 R CA 1.067 57.185 56.100 0.029 0.000 0.960 198 R CB -1.145 29.156 30.300 0.002 0.000 0.856 198 R HN 0.171 nan 8.270 nan 0.000 0.436 199 L N 0.476 121.727 121.223 0.046 0.000 2.072 199 L HA -0.034 4.306 4.340 0.001 0.000 0.205 199 L C 2.273 179.215 176.870 0.120 0.000 1.079 199 L CA 1.632 56.525 54.840 0.088 0.000 0.752 199 L CB -0.463 41.617 42.059 0.035 0.000 0.906 199 L HN 0.128 nan 8.230 nan 0.000 0.436 200 A N -0.319 122.538 122.820 0.062 0.000 1.873 200 A HA -0.322 3.998 4.320 0.001 0.000 0.218 200 A C 2.459 180.072 177.584 0.049 0.000 1.193 200 A CA 2.306 54.369 52.037 0.044 0.000 0.629 200 A CB -0.730 18.282 19.000 0.019 0.000 0.826 200 A HN 0.484 nan 8.150 nan 0.000 0.447 201 K N -1.813 118.621 120.400 0.057 0.000 2.057 201 K HA -0.216 4.104 4.320 0.001 0.000 0.207 201 K C 1.982 178.618 176.600 0.061 0.000 1.049 201 K CA 1.799 58.114 56.287 0.047 0.000 0.931 201 K CB -0.410 32.116 32.500 0.044 0.000 0.714 201 K HN 0.572 nan 8.250 nan 0.000 0.440 202 Y N 1.003 121.300 120.300 -0.005 0.000 2.128 202 Y HA -0.270 4.282 4.550 0.003 0.000 0.284 202 Y C 1.838 177.737 175.900 -0.002 0.000 1.154 202 Y CA 1.294 59.395 58.100 0.001 0.000 1.149 202 Y CB -0.151 38.317 38.460 0.014 0.000 0.976 202 Y HN 0.032 nan 8.280 nan 0.000 0.505 203 L N -0.179 121.016 121.223 -0.046 0.000 2.046 203 L HA -0.201 4.140 4.340 0.001 0.000 0.208 203 L C 2.475 179.261 176.870 -0.140 0.000 1.077 203 L CA 1.940 56.706 54.840 -0.124 0.000 0.747 203 L CB -1.565 40.501 42.059 0.012 0.000 0.896 203 L HN 0.241 nan 8.230 nan 0.000 0.432 204 S N -0.454 115.197 115.700 -0.082 0.000 2.474 204 S HA -0.104 4.366 4.470 0.001 0.000 0.235 204 S C 1.187 175.730 174.600 -0.096 0.000 0.997 204 S CA 0.855 59.013 58.200 -0.070 0.000 0.949 204 S CB -0.095 63.084 63.200 -0.035 0.000 0.766 204 S HN 0.466 nan 8.310 nan 0.000 0.517 205 D N 0.733 121.046 120.400 -0.145 0.000 2.360 205 D HA 0.081 4.722 4.640 0.001 0.000 0.210 205 D C 0.392 176.576 176.300 -0.193 0.000 1.047 205 D CA 0.099 54.014 54.000 -0.141 0.000 0.854 205 D CB 0.114 40.852 40.800 -0.104 0.000 0.936 205 D HN 0.277 nan 8.370 nan 0.000 0.514 206 R N 1.049 121.373 120.500 -0.293 0.000 2.421 206 R HA 0.328 4.669 4.340 0.001 0.000 0.305 206 R C 0.416 176.633 176.300 -0.139 0.000 1.039 206 R CA 0.221 56.175 56.100 -0.244 0.000 1.003 206 R CB 0.460 30.584 30.300 -0.292 0.000 0.959 206 R HN -0.023 nan 8.270 nan 0.000 0.427 207 A N 1.838 124.600 122.820 -0.096 0.000 2.632 207 A HA -0.158 4.163 4.320 0.001 0.000 0.294 207 A C 0.414 177.951 177.584 -0.078 0.000 1.447 207 A CA 0.423 52.411 52.037 -0.082 0.000 0.728 207 A CB -1.608 17.335 19.000 -0.093 0.000 1.102 207 A HN 0.930 nan 8.150 nan 0.000 0.422 208 A N 1.254 124.041 122.820 -0.056 0.000 2.511 208 A HA 0.588 4.909 4.320 0.001 0.000 0.242 208 A C 0.911 178.475 177.584 -0.033 0.000 1.069 208 A CA 1.185 53.198 52.037 -0.039 0.000 0.763 208 A CB -0.090 18.900 19.000 -0.018 0.000 1.001 208 A HN 2.123 nan 8.150 nan 0.000 0.498 209 T N 0.679 115.212 114.554 -0.035 0.000 2.903 209 T HA 0.668 5.018 4.350 0.001 0.000 0.299 209 T C -1.976 172.732 174.700 0.014 0.000 1.093 209 T CA -1.071 60.999 62.100 -0.050 0.000 1.002 209 T CB 1.639 70.413 68.868 -0.157 0.000 1.127 209 T HN 0.417 nan 8.240 nan 0.000 0.488 210 P HA 0.142 nan 4.420 nan 0.000 0.226 210 P C 0.029 177.545 177.300 0.361 0.000 1.153 210 P CA 0.598 63.822 63.100 0.207 0.000 0.777 210 P CB -0.154 31.700 31.700 0.257 0.000 0.794 211 F N 0.000 120.075 119.950 0.208 0.000 2.286 211 F HA 0.000 4.528 4.527 0.001 0.000 0.279 211 F CA 0.000 58.196 58.000 0.327 0.000 1.383 211 F CB 0.000 39.181 39.000 0.301 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574