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 1bwq_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSLVQLMHQ DATA SEQUENCE CEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYA HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.566 176.600 -0.057 0.000 1.382 5 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 5 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 6 N N 3.760 122.419 118.700 -0.068 0.000 2.438 6 N HA 0.069 4.809 4.740 0.000 0.000 0.267 6 N C -1.463 173.957 175.510 -0.150 0.000 1.222 6 N CA -1.369 51.611 53.050 -0.115 0.000 0.930 6 N CB 0.816 39.247 38.487 -0.094 0.000 1.083 6 N HN 0.197 nan 8.380 nan 0.000 0.476 7 P HA -0.136 nan 4.420 nan 0.000 0.220 7 P C 0.692 177.831 177.300 -0.268 0.000 1.148 7 P CA 0.877 63.833 63.100 -0.240 0.000 0.803 7 P CB 0.122 31.660 31.700 -0.269 0.000 0.782 8 A N 0.613 123.190 122.820 -0.404 0.000 2.121 8 A HA -0.049 4.271 4.320 0.000 0.000 0.218 8 A C 1.965 179.514 177.584 -0.058 0.000 1.154 8 A CA 1.718 53.657 52.037 -0.163 0.000 0.679 8 A CB -0.899 18.034 19.000 -0.111 0.000 0.795 8 A HN 0.398 nan 8.150 nan 0.000 0.458 9 S N -1.855 113.807 115.700 -0.063 0.000 2.846 9 S HA 0.289 4.759 4.470 0.000 0.000 0.249 9 S C 0.091 174.690 174.600 -0.002 0.000 1.028 9 S CA -0.369 57.823 58.200 -0.014 0.000 1.043 9 S CB -0.201 62.992 63.200 -0.010 0.000 0.990 9 S HN 0.386 nan 8.310 nan 0.000 0.564 10 K N 3.128 123.519 120.400 -0.016 0.000 2.266 10 K HA 0.399 4.719 4.320 0.000 0.000 0.274 10 K C -2.884 173.743 176.600 0.046 0.000 1.090 10 K CA -2.280 54.013 56.287 0.010 0.000 0.925 10 K CB 0.523 33.015 32.500 -0.012 0.000 1.225 10 K HN 0.064 nan 8.250 nan 0.000 0.458 11 P HA -0.030 nan 4.420 nan 0.000 0.262 11 P C -0.865 176.592 177.300 0.261 0.000 1.182 11 P CA 0.083 63.315 63.100 0.220 0.000 0.761 11 P CB 0.995 32.841 31.700 0.243 0.000 0.795 12 T N 3.099 117.779 114.554 0.209 0.000 3.291 12 T HA 0.430 4.780 4.350 0.000 0.000 0.344 12 T C -3.088 171.378 174.700 -0.390 0.000 1.293 12 T CA -1.898 60.151 62.100 -0.086 0.000 1.108 12 T CB 1.119 69.943 68.868 -0.074 0.000 1.231 12 T HN 0.057 nan 8.240 nan 0.000 0.474 13 P HA 0.208 nan 4.420 nan 0.000 0.270 13 P C -0.309 176.309 177.300 -1.136 0.000 1.223 13 P CA -0.234 62.005 63.100 -1.436 0.000 0.785 13 P CB 0.387 31.134 31.700 -1.588 0.000 0.923 14 V N 2.902 121.654 119.914 -1.937 0.000 2.439 14 V HA 0.021 4.141 4.120 0.000 0.000 0.271 14 V C 1.107 176.645 176.094 -0.925 0.000 1.040 14 V CA 0.062 61.502 62.300 -1.432 0.000 1.002 14 V CB -0.184 30.538 31.823 -1.836 0.000 1.000 14 V HN 0.566 nan 8.190 nan 0.000 0.477 15 Q N 3.835 123.309 119.800 -0.544 0.000 2.289 15 Q HA 0.018 4.358 4.340 0.000 0.000 0.273 15 Q C -0.180 175.663 176.000 -0.262 0.000 1.029 15 Q CA -0.498 55.102 55.803 -0.338 0.000 0.896 15 Q CB 0.713 29.311 28.738 -0.234 0.000 1.182 15 Q HN 0.762 nan 8.270 nan 0.000 0.385 16 D N 3.952 124.242 120.400 -0.184 0.000 2.342 16 D HA 0.025 4.665 4.640 0.000 0.000 0.260 16 D C 0.541 176.787 176.300 -0.090 0.000 1.278 16 D CA -0.082 53.850 54.000 -0.115 0.000 0.910 16 D CB 0.709 41.471 40.800 -0.063 0.000 1.079 16 D HN 0.427 nan 8.370 nan 0.000 0.496 17 V N 0.920 120.782 119.914 -0.086 0.000 3.483 17 V HA 0.204 4.324 4.120 0.000 0.000 0.301 17 V C 1.204 177.270 176.094 -0.047 0.000 1.389 17 V CA 0.205 62.466 62.300 -0.064 0.000 1.101 17 V CB -0.070 31.712 31.823 -0.068 0.000 0.971 17 V HN 0.373 nan 8.190 nan 0.000 0.434 18 Q N 1.210 120.984 119.800 -0.043 0.000 2.481 18 Q HA 0.481 4.821 4.340 0.000 0.000 0.219 18 Q C 1.795 177.781 176.000 -0.022 0.000 0.920 18 Q CA 0.951 56.736 55.803 -0.030 0.000 0.915 18 Q CB 0.861 29.583 28.738 -0.027 0.000 1.057 18 Q HN 0.767 nan 8.270 nan 0.000 0.581 19 G N 1.498 110.285 108.800 -0.021 0.000 2.296 19 G HA2 -0.186 3.775 3.960 0.000 0.000 0.188 19 G HA3 -0.186 3.775 3.960 0.000 0.000 0.188 19 G C 0.285 175.180 174.900 -0.008 0.000 1.000 19 G CA 0.355 45.446 45.100 -0.015 0.000 0.672 19 G HN 0.405 nan 8.290 nan 0.000 0.483 20 D N 0.696 121.092 120.400 -0.007 0.000 2.349 20 D HA 0.386 5.026 4.640 0.000 0.000 0.214 20 D C 1.725 178.027 176.300 0.004 0.000 1.063 20 D CA 0.568 54.566 54.000 -0.002 0.000 0.847 20 D CB -0.486 40.311 40.800 -0.005 0.000 0.933 20 D HN 1.526 nan 8.370 nan 0.000 0.513 21 G N 1.238 110.043 108.800 0.009 0.000 2.249 21 G HA2 -0.404 3.556 3.960 0.000 0.000 0.273 21 G HA3 -0.404 3.556 3.960 0.000 0.000 0.273 21 G C 1.028 175.943 174.900 0.026 0.000 1.036 21 G CA 0.440 45.554 45.100 0.023 0.000 0.824 21 G HN 0.431 nan 8.290 nan 0.000 0.504 22 R N -1.898 118.618 120.500 0.026 0.000 2.153 22 R HA 0.058 4.398 4.340 0.000 0.000 0.218 22 R C 2.214 178.511 176.300 -0.006 0.000 1.072 22 R CA 1.141 57.240 56.100 -0.002 0.000 0.990 22 R CB -0.131 30.167 30.300 -0.003 0.000 0.889 22 R HN 0.591 nan 8.270 nan 0.000 0.452 23 W N 1.242 122.462 121.300 -0.134 0.000 2.355 23 W HA -0.191 4.469 4.660 0.001 0.000 0.309 23 W C 2.051 178.459 176.519 -0.185 0.000 1.206 23 W CA 1.249 58.499 57.345 -0.158 0.000 1.284 23 W CB -0.061 29.291 29.460 -0.180 0.000 1.145 23 W HN -0.064 nan 8.180 nan 0.000 0.502 24 M N 0.402 120.057 119.600 0.092 0.000 2.319 24 M HA -0.117 4.363 4.480 0.000 0.000 0.265 24 M C 2.070 178.158 176.300 -0.353 0.000 1.068 24 M CA 1.943 57.166 55.300 -0.129 0.000 1.118 24 M CB -0.628 31.986 32.600 0.023 0.000 1.395 24 M HN -0.129 nan 8.290 nan 0.000 0.435 25 S N 0.127 115.713 115.700 -0.191 0.000 2.368 25 S HA -0.066 4.404 4.470 0.000 0.000 0.224 25 S C 1.848 176.241 174.600 -0.344 0.000 1.029 25 S CA 1.180 59.278 58.200 -0.171 0.000 0.988 25 S CB -0.493 62.650 63.200 -0.095 0.000 0.838 25 S HN 0.496 nan 8.310 nan 0.000 0.462 26 L N 0.690 121.621 121.223 -0.486 0.000 2.013 26 L HA -0.222 4.118 4.340 0.000 0.000 0.212 26 L C 2.582 178.673 176.870 -1.298 0.000 1.073 26 L CA 1.927 56.250 54.840 -0.861 0.000 0.753 26 L CB -0.643 40.958 42.059 -0.763 0.000 0.890 26 L HN 0.399 nan 8.230 nan 0.000 0.432 27 H N -0.516 117.933 119.070 -1.035 0.000 2.293 27 H HA -0.203 4.353 4.556 0.000 0.000 0.300 27 H C 2.242 177.299 175.328 -0.451 0.000 1.082 27 H CA 2.240 57.825 56.048 -0.773 0.000 1.308 27 H CB -0.301 29.036 29.762 -0.708 0.000 1.375 27 H HN 0.400 nan 8.280 nan 0.000 0.495 28 H N -0.529 118.244 119.070 -0.495 0.000 2.387 28 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 28 H C 2.533 177.657 175.328 -0.340 0.000 1.099 28 H CA 0.900 56.713 56.048 -0.393 0.000 1.315 28 H CB 0.116 29.758 29.762 -0.199 0.000 1.380 28 H HN 0.249 nan 8.280 nan 0.000 0.513 29 R N 0.569 120.896 120.500 -0.289 0.000 2.073 29 R HA -0.143 4.197 4.340 0.000 0.000 0.234 29 R C 1.597 177.843 176.300 -0.089 0.000 1.134 29 R CA 1.467 57.446 56.100 -0.202 0.000 0.952 29 R CB -0.114 30.044 30.300 -0.236 0.000 0.850 29 R HN 0.215 nan 8.270 nan 0.000 0.433 30 F N 0.529 120.274 119.950 -0.341 0.000 2.134 30 F HA -0.144 4.383 4.527 0.000 0.000 0.299 30 F C 2.463 177.964 175.800 -0.498 0.000 1.097 30 F CA 0.479 58.090 58.000 -0.647 0.000 1.264 30 F CB -1.250 36.955 39.000 -1.325 0.000 1.001 30 F HN -0.175 nan 8.300 nan 0.000 0.479 31 V N 0.486 120.261 119.914 -0.231 0.000 2.282 31 V HA -0.352 3.768 4.120 0.000 0.000 0.249 31 V C 2.668 178.759 176.094 -0.005 0.000 1.057 31 V CA 2.048 64.272 62.300 -0.128 0.000 1.032 31 V CB -1.524 30.170 31.823 -0.214 0.000 0.645 31 V HN 0.373 nan 8.190 nan 0.000 0.447 32 A N -0.469 122.340 122.820 -0.018 0.000 1.930 32 A HA -0.205 4.115 4.320 0.000 0.000 0.217 32 A C 1.980 179.608 177.584 0.073 0.000 1.175 32 A CA 1.706 53.752 52.037 0.015 0.000 0.627 32 A CB -0.589 18.406 19.000 -0.009 0.000 0.815 32 A HN 0.541 nan 8.150 nan 0.000 0.443 33 D N 0.143 120.623 120.400 0.132 0.000 2.106 33 D HA -0.124 4.516 4.640 0.000 0.000 0.191 33 D C 2.244 178.683 176.300 0.230 0.000 0.997 33 D CA 1.828 55.958 54.000 0.216 0.000 0.834 33 D CB -0.491 40.542 40.800 0.388 0.000 0.956 33 D HN 0.357 nan 8.370 nan 0.000 0.448 34 S N -0.066 115.805 115.700 0.284 0.000 2.368 34 S HA -0.158 4.313 4.470 0.000 0.000 0.225 34 S C 1.781 176.507 174.600 0.210 0.000 1.030 34 S CA 1.103 59.470 58.200 0.278 0.000 0.999 34 S CB -0.048 63.336 63.200 0.306 0.000 0.844 34 S HN 0.257 nan 8.310 nan 0.000 0.459 35 K N 0.935 121.434 120.400 0.165 0.000 2.074 35 K HA -0.163 4.157 4.320 0.000 0.000 0.209 35 K C 0.858 177.445 176.600 -0.021 0.000 1.048 35 K CA 1.851 58.151 56.287 0.022 0.000 0.926 35 K CB -0.006 32.458 32.500 -0.060 0.000 0.713 35 K HN 0.223 nan 8.250 nan 0.000 0.444 36 D N -0.643 119.776 120.400 0.031 0.000 2.392 36 D HA 0.057 4.697 4.640 0.000 0.000 0.206 36 D C 0.065 176.396 176.300 0.052 0.000 1.046 36 D CA 0.413 54.427 54.000 0.023 0.000 0.865 36 D CB 0.542 41.357 40.800 0.025 0.000 0.969 36 D HN 0.021 nan 8.370 nan 0.000 0.509 37 K N 0.259 120.711 120.400 0.086 0.000 2.280 37 K HA 0.363 4.683 4.320 0.000 0.000 0.234 37 K C -0.032 176.617 176.600 0.081 0.000 1.028 37 K CA -0.445 55.896 56.287 0.090 0.000 0.882 37 K CB 1.561 34.132 32.500 0.118 0.000 1.194 37 K HN -0.328 nan 8.250 nan 0.000 0.458 38 E N 2.200 122.440 120.200 0.067 0.000 3.386 38 E HA 0.213 4.563 4.350 0.000 0.000 0.236 38 E C -2.398 174.227 176.600 0.042 0.000 1.227 38 E CA -1.630 54.797 56.400 0.045 0.000 0.970 38 E CB 0.814 30.522 29.700 0.013 0.000 1.343 38 E HN 0.445 nan 8.360 nan 0.000 0.397 39 P HA 0.191 nan 4.420 nan 0.000 0.274 39 P C 0.379 177.713 177.300 0.058 0.000 1.237 39 P CA -0.095 63.056 63.100 0.084 0.000 0.793 39 P CB 1.787 33.522 31.700 0.059 0.000 0.977 40 E N -0.296 119.957 120.200 0.087 0.000 2.251 40 E HA 0.083 4.433 4.350 0.000 0.000 0.194 40 E C -0.161 176.455 176.600 0.027 0.000 0.964 40 E CA 0.381 56.813 56.400 0.053 0.000 0.868 40 E CB 0.426 30.175 29.700 0.082 0.000 0.828 40 E HN 0.201 nan 8.360 nan 0.000 0.481 41 V N 2.011 121.952 119.914 0.044 0.000 2.448 41 V HA 0.290 4.410 4.120 0.000 0.000 0.295 41 V C -0.351 175.742 176.094 -0.002 0.000 1.025 41 V CA -0.961 61.328 62.300 -0.018 0.000 0.859 41 V CB 1.561 33.376 31.823 -0.013 0.000 0.988 41 V HN -0.026 nan 8.190 nan 0.000 0.431 42 V N 3.950 123.806 119.914 -0.096 0.000 2.459 42 V HA 0.709 4.829 4.120 0.000 0.000 0.295 42 V C -1.032 174.990 176.094 -0.120 0.000 1.029 42 V CA -0.350 61.876 62.300 -0.124 0.000 0.874 42 V CB 1.329 32.977 31.823 -0.291 0.000 0.985 42 V HN 0.547 nan 8.190 nan 0.000 0.438 43 F N 6.566 126.422 119.950 -0.157 0.000 2.410 43 F HA 0.691 5.218 4.527 0.000 0.000 0.349 43 F C 0.151 175.913 175.800 -0.064 0.000 1.117 43 F CA -0.788 57.182 58.000 -0.050 0.000 1.104 43 F CB 1.363 40.404 39.000 0.069 0.000 1.122 43 F HN 0.546 nan 8.300 nan 0.000 0.483 44 I N 2.047 122.727 120.570 0.184 0.000 2.686 44 I HA 0.843 5.013 4.170 0.000 0.000 0.295 44 I C -0.121 176.134 176.117 0.231 0.000 1.114 44 I CA 0.037 61.456 61.300 0.200 0.000 1.038 44 I CB 1.816 39.944 38.000 0.214 0.000 1.238 44 I HN 0.695 nan 8.210 nan 0.000 0.420 45 G N 5.225 114.157 108.800 0.221 0.000 2.534 45 G HA2 0.077 4.037 3.960 0.000 0.000 0.142 45 G HA3 0.077 4.037 3.960 0.000 0.000 0.142 45 G C -1.670 173.330 174.900 0.166 0.000 1.178 45 G CA 0.189 45.416 45.100 0.211 0.000 1.037 45 G HN 0.660 nan 8.290 nan 0.000 0.474 46 D N -0.731 119.725 120.400 0.093 0.000 2.509 46 D HA 0.508 5.148 4.640 0.000 0.000 0.275 46 D C 1.921 178.247 176.300 0.042 0.000 1.189 46 D CA 1.061 55.102 54.000 0.068 0.000 1.098 46 D CB -0.001 40.810 40.800 0.019 0.000 1.177 46 D HN 0.872 nan 8.370 nan 0.000 0.599 47 S N -1.227 114.495 115.700 0.038 0.000 2.489 47 S HA -0.020 4.450 4.470 0.000 0.000 0.228 47 S C 1.988 176.629 174.600 0.069 0.000 0.995 47 S CA 0.097 58.333 58.200 0.059 0.000 0.934 47 S CB -0.828 62.404 63.200 0.054 0.000 0.771 47 S HN 0.436 nan 8.310 nan 0.000 0.522 48 L N 1.005 122.186 121.223 -0.071 0.000 2.046 48 L HA -0.055 4.286 4.340 0.000 0.000 0.208 48 L C 2.673 179.605 176.870 0.102 0.000 1.077 48 L CA 1.026 55.754 54.840 -0.186 0.000 0.747 48 L CB -0.708 40.752 42.059 -0.997 0.000 0.896 48 L HN 0.242 nan 8.230 nan 0.000 0.432 49 V N -0.444 119.543 119.914 0.122 0.000 2.237 49 V HA -0.343 3.777 4.120 0.000 0.000 0.245 49 V C 2.443 178.589 176.094 0.088 0.000 1.046 49 V CA 2.063 64.520 62.300 0.262 0.000 1.007 49 V CB -0.645 31.336 31.823 0.263 0.000 0.638 49 V HN 0.508 nan 8.190 nan 0.000 0.445 50 Q N -0.397 119.431 119.800 0.047 0.000 2.061 50 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 50 Q C 2.166 178.141 176.000 -0.042 0.000 0.984 50 Q CA 1.925 57.715 55.803 -0.021 0.000 0.846 50 Q CB -0.155 28.600 28.738 0.028 0.000 0.902 50 Q HN 0.603 nan 8.270 nan 0.000 0.421 51 L N 0.143 121.390 121.223 0.041 0.000 2.478 51 L HA -0.046 4.294 4.340 0.000 0.000 0.223 51 L C 2.443 179.241 176.870 -0.120 0.000 1.140 51 L CA 0.069 54.936 54.840 0.044 0.000 0.842 51 L CB -0.209 41.967 42.059 0.196 0.000 0.953 51 L HN 0.430 nan 8.230 nan 0.000 0.452 52 M N -0.567 118.892 119.600 -0.236 0.000 2.202 52 M HA -0.288 4.193 4.480 0.000 0.000 0.262 52 M C 2.180 178.314 176.300 -0.276 0.000 1.063 52 M CA 1.738 56.733 55.300 -0.509 0.000 1.097 52 M CB -0.165 32.350 32.600 -0.140 0.000 1.382 52 M HN 0.300 nan 8.290 nan 0.000 0.413 53 H N 0.101 118.882 119.070 -0.482 0.000 2.387 53 H HA -0.140 4.416 4.556 0.000 0.000 0.299 53 H C 1.986 177.124 175.328 -0.317 0.000 1.090 53 H CA 2.189 57.830 56.048 -0.679 0.000 1.332 53 H CB 0.296 29.576 29.762 -0.804 0.000 1.386 53 H HN 0.481 nan 8.280 nan 0.000 0.516 54 Q N -0.757 118.951 119.800 -0.152 0.000 2.050 54 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 54 Q C 2.600 178.545 176.000 -0.092 0.000 0.988 54 Q CA 0.805 56.545 55.803 -0.104 0.000 0.845 54 Q CB -1.249 27.467 28.738 -0.037 0.000 0.917 54 Q HN 0.439 nan 8.270 nan 0.000 0.481 55 C N 1.707 120.971 119.300 -0.060 0.000 2.399 55 C HA -0.193 4.267 4.460 0.000 0.000 0.282 55 C C 1.281 176.253 174.990 -0.030 0.000 1.227 55 C CA 1.477 60.495 59.018 0.001 0.000 1.827 55 C CB -0.863 26.961 27.740 0.140 0.000 2.068 55 C HN 0.589 nan 8.230 nan 0.000 0.500 56 E N -0.907 119.176 120.200 -0.194 0.000 2.281 56 E HA 0.547 4.897 4.350 0.000 0.000 0.262 56 E C -0.705 175.884 176.600 -0.018 0.000 0.933 56 E CA -0.676 55.663 56.400 -0.102 0.000 0.809 56 E CB 0.547 30.099 29.700 -0.248 0.000 1.242 56 E HN 0.374 nan 8.360 nan 0.000 0.418 57 I N 3.689 124.267 120.570 0.012 0.000 2.269 57 I HA 0.095 4.265 4.170 0.000 0.000 0.293 57 I C 0.484 176.603 176.117 0.005 0.000 1.106 57 I CA -0.458 60.843 61.300 0.003 0.000 1.248 57 I CB 0.390 38.369 38.000 -0.035 0.000 1.444 57 I HN 0.628 nan 8.210 nan 0.000 0.497 58 W N 6.869 128.100 121.300 -0.115 0.000 2.418 58 W HA -0.139 4.521 4.660 0.000 0.000 0.292 58 W C 2.188 178.650 176.519 -0.094 0.000 1.213 58 W CA 1.070 58.405 57.345 -0.017 0.000 1.283 58 W CB -0.003 29.372 29.460 -0.142 0.000 1.119 58 W HN 0.610 nan 8.180 nan 0.000 0.542 59 R N 0.818 121.346 120.500 0.048 0.000 2.091 59 R HA -0.233 4.107 4.340 0.000 0.000 0.238 59 R C 1.893 178.097 176.300 -0.159 0.000 1.136 59 R CA 2.169 58.242 56.100 -0.045 0.000 0.959 59 R CB -0.656 29.637 30.300 -0.012 0.000 0.856 59 R HN -0.037 nan 8.270 nan 0.000 0.437 60 E N 0.219 120.304 120.200 -0.191 0.000 2.170 60 E HA 0.027 4.377 4.350 0.000 0.000 0.191 60 E C 1.813 178.197 176.600 -0.361 0.000 0.981 60 E CA 0.870 57.131 56.400 -0.232 0.000 0.830 60 E CB 0.142 29.723 29.700 -0.199 0.000 0.775 60 E HN 0.406 nan 8.360 nan 0.000 0.470 61 L N -1.496 119.396 121.223 -0.551 0.000 2.388 61 L HA 0.132 4.472 4.340 0.000 0.000 0.209 61 L C 1.025 177.464 176.870 -0.718 0.000 1.061 61 L CA 0.313 54.636 54.840 -0.860 0.000 0.834 61 L CB 0.142 41.428 42.059 -1.290 0.000 1.029 61 L HN 0.117 nan 8.230 nan 0.000 0.473 62 F N -1.707 117.971 119.950 -0.453 0.000 2.680 62 F HA 0.166 4.694 4.527 0.000 0.000 0.290 62 F C 2.509 177.895 175.800 -0.690 0.000 1.114 62 F CA 0.042 57.634 58.000 -0.679 0.000 1.333 62 F CB -0.464 37.659 39.000 -1.461 0.000 1.091 62 F HN -0.201 nan 8.300 nan 0.000 0.606 63 S N 1.124 116.534 115.700 -0.483 0.000 2.383 63 S HA -0.119 4.352 4.470 0.000 0.000 0.229 63 S C -0.501 173.949 174.600 -0.249 0.000 1.030 63 S CA 1.496 59.538 58.200 -0.263 0.000 1.002 63 S CB -1.194 61.928 63.200 -0.131 0.000 0.829 63 S HN 0.194 nan 8.310 nan 0.000 0.467 64 P HA -0.042 nan 4.420 nan 0.000 0.218 64 P C 0.903 177.978 177.300 -0.375 0.000 1.148 64 P CA 0.915 63.848 63.100 -0.278 0.000 0.822 64 P CB -0.134 31.473 31.700 -0.156 0.000 0.784 65 L N -2.596 118.498 121.223 -0.215 0.000 2.599 65 L HA 0.036 4.376 4.340 0.000 0.000 0.230 65 L C -0.008 176.870 176.870 0.015 0.000 1.141 65 L CA 0.057 54.856 54.840 -0.069 0.000 0.877 65 L CB -1.088 40.995 42.059 0.039 0.000 1.009 65 L HN 0.226 nan 8.230 nan 0.000 0.447 66 H N -0.567 118.522 119.070 0.031 0.000 2.935 66 H HA -0.081 4.475 4.556 0.000 0.000 0.341 66 H C 0.037 175.412 175.328 0.078 0.000 1.161 66 H CA 0.508 56.587 56.048 0.052 0.000 1.135 66 H CB -1.218 28.567 29.762 0.039 0.000 1.605 66 H HN 0.428 nan 8.280 nan 0.000 0.409 67 A N 2.898 125.824 122.820 0.176 0.000 2.318 67 A HA 0.694 5.014 4.320 0.000 0.000 0.317 67 A C 0.190 177.965 177.584 0.319 0.000 1.159 67 A CA -0.715 51.471 52.037 0.250 0.000 0.799 67 A CB 1.331 20.426 19.000 0.158 0.000 1.194 67 A HN 0.304 nan 8.150 nan 0.000 0.479 68 L N 2.499 123.816 121.223 0.156 0.000 2.309 68 L HA 0.411 4.751 4.340 0.000 0.000 0.282 68 L C 0.125 176.892 176.870 -0.172 0.000 1.036 68 L CA -0.796 53.996 54.840 -0.081 0.000 0.806 68 L CB 1.448 43.239 42.059 -0.448 0.000 1.220 68 L HN 0.727 nan 8.230 nan 0.000 0.429 69 N N 2.688 121.212 118.700 -0.293 0.000 2.457 69 N HA 0.229 4.969 4.740 0.000 0.000 0.250 69 N C -0.843 174.397 175.510 -0.449 0.000 0.982 69 N CA -0.302 52.494 53.050 -0.423 0.000 0.941 69 N CB 0.829 38.783 38.487 -0.889 0.000 1.120 69 N HN 0.336 nan 8.380 nan 0.000 0.505 70 F N 1.185 120.805 119.950 -0.550 0.000 2.923 70 F HA 0.376 4.903 4.527 0.000 0.000 0.314 70 F C 1.418 176.965 175.800 -0.422 0.000 1.196 70 F CA -1.158 56.201 58.000 -1.069 0.000 1.320 70 F CB 0.059 38.615 39.000 -0.740 0.000 0.953 70 F HN 0.324 nan 8.300 nan 0.000 0.505 71 G N 1.079 109.847 108.800 -0.055 0.000 2.406 71 G HA2 0.474 4.434 3.960 0.000 0.000 0.251 71 G HA3 0.474 4.434 3.960 0.000 0.000 0.251 71 G C -0.387 174.615 174.900 0.169 0.000 1.271 71 G CA -0.159 44.992 45.100 0.085 0.000 0.859 71 G HN 0.234 nan 8.290 nan 0.000 0.540 72 I N 1.824 122.502 120.570 0.180 0.000 2.468 72 I HA 0.273 4.443 4.170 0.000 0.000 0.285 72 I C 0.944 177.145 176.117 0.141 0.000 1.039 72 I CA -0.889 60.506 61.300 0.158 0.000 1.074 72 I CB 1.910 39.985 38.000 0.125 0.000 1.228 72 I HN 0.620 nan 8.210 nan 0.000 0.436 73 G N 3.438 112.296 108.800 0.097 0.000 2.225 73 G HA2 0.331 4.291 3.960 0.000 0.000 0.245 73 G HA3 0.331 4.291 3.960 0.000 0.000 0.245 73 G C 0.991 175.956 174.900 0.108 0.000 1.249 73 G CA 0.809 45.957 45.100 0.081 0.000 0.919 73 G HN 1.177 nan 8.290 nan 0.000 0.486 74 G N 2.097 110.961 108.800 0.107 0.000 2.176 74 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 74 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 74 G C 0.213 175.182 174.900 0.117 0.000 0.986 74 G CA 0.252 45.410 45.100 0.095 0.000 0.643 74 G HN 0.826 nan 8.290 nan 0.000 0.522 75 D N 1.231 121.738 120.400 0.178 0.000 2.382 75 D HA 0.589 5.229 4.640 0.000 0.000 0.245 75 D C 0.769 177.241 176.300 0.287 0.000 1.120 75 D CA 0.514 54.693 54.000 0.298 0.000 0.890 75 D CB 1.191 42.204 40.800 0.355 0.000 1.201 75 D HN 0.181 nan 8.370 nan 0.000 0.433 76 S N -0.444 115.527 115.700 0.451 0.000 2.730 76 S HA 0.189 4.659 4.470 0.000 0.000 0.284 76 S C 1.696 176.355 174.600 0.098 0.000 1.153 76 S CA -0.429 57.856 58.200 0.143 0.000 0.995 76 S CB 1.296 64.483 63.200 -0.022 0.000 1.058 76 S HN 0.639 nan 8.310 nan 0.000 0.552 77 T N 0.305 114.895 114.554 0.059 0.000 2.685 77 T HA -0.251 4.099 4.350 0.000 0.000 0.268 77 T C 1.745 176.479 174.700 0.057 0.000 1.034 77 T CA 1.695 63.842 62.100 0.079 0.000 1.149 77 T CB -0.522 68.392 68.868 0.076 0.000 0.860 77 T HN 0.706 nan 8.240 nan 0.000 0.449 78 Q N 1.231 120.995 119.800 -0.059 0.000 2.172 78 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 78 Q C 1.904 177.916 176.000 0.020 0.000 0.964 78 Q CA 1.727 57.493 55.803 -0.062 0.000 0.855 78 Q CB -0.829 27.821 28.738 -0.146 0.000 0.918 78 Q HN 0.818 nan 8.270 nan 0.000 0.444 79 H N 0.602 119.774 119.070 0.169 0.000 2.326 79 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 79 H C 2.357 177.920 175.328 0.390 0.000 1.081 79 H CA 1.385 57.585 56.048 0.254 0.000 1.334 79 H CB 0.223 30.114 29.762 0.214 0.000 1.385 79 H HN 0.020 nan 8.280 nan 0.000 0.504 80 V N 0.840 120.989 119.914 0.392 0.000 2.295 80 V HA -0.231 3.889 4.120 0.000 0.000 0.246 80 V C 2.394 178.656 176.094 0.280 0.000 1.049 80 V CA 1.455 63.950 62.300 0.325 0.000 1.024 80 V CB -0.579 31.391 31.823 0.246 0.000 0.648 80 V HN 0.242 nan 8.190 nan 0.000 0.447 81 L N -0.568 120.792 121.223 0.228 0.000 2.013 81 L HA -0.236 4.104 4.340 0.000 0.000 0.212 81 L C 2.105 179.098 176.870 0.205 0.000 1.073 81 L CA 2.371 57.318 54.840 0.178 0.000 0.753 81 L CB -0.814 41.328 42.059 0.138 0.000 0.890 81 L HN 0.561 nan 8.230 nan 0.000 0.432 82 W N 0.241 121.613 121.300 0.119 0.000 2.363 82 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 82 W C 2.645 179.228 176.519 0.108 0.000 1.212 82 W CA 1.781 59.194 57.345 0.113 0.000 1.260 82 W CB -0.012 29.529 29.460 0.136 0.000 1.131 82 W HN 0.020 nan 8.180 nan 0.000 0.530 83 R N -0.263 120.463 120.500 0.376 0.000 2.075 83 R HA -0.072 4.269 4.340 0.000 0.000 0.226 83 R C 2.204 178.572 176.300 0.114 0.000 1.114 83 R CA 1.490 57.726 56.100 0.228 0.000 0.972 83 R CB -0.850 29.635 30.300 0.309 0.000 0.869 83 R HN 0.290 nan 8.270 nan 0.000 0.437 84 L N 0.644 121.942 121.223 0.124 0.000 2.131 84 L HA -0.157 4.183 4.340 0.000 0.000 0.210 84 L C 1.969 178.838 176.870 -0.000 0.000 1.092 84 L CA 1.341 56.234 54.840 0.088 0.000 0.759 84 L CB -0.248 41.873 42.059 0.103 0.000 0.903 84 L HN 0.232 nan 8.230 nan 0.000 0.435 85 E N -0.447 119.701 120.200 -0.087 0.000 2.299 85 E HA -0.027 4.323 4.350 0.000 0.000 0.193 85 E C 0.742 177.193 176.600 -0.248 0.000 0.998 85 E CA 0.213 56.520 56.400 -0.155 0.000 0.851 85 E CB 0.269 29.853 29.700 -0.192 0.000 0.795 85 E HN 0.429 nan 8.360 nan 0.000 0.492 86 N N -0.579 117.906 118.700 -0.359 0.000 2.401 86 N HA 0.106 4.846 4.740 0.000 0.000 0.264 86 N C 0.316 175.789 175.510 -0.062 0.000 1.238 86 N CA 0.419 53.223 53.050 -0.410 0.000 0.889 86 N CB 1.770 39.526 38.487 -1.218 0.000 1.196 86 N HN 0.207 nan 8.380 nan 0.000 0.511 87 G N 0.686 109.471 108.800 -0.024 0.000 2.551 87 G HA2 -0.167 3.793 3.960 0.000 0.000 0.186 87 G HA3 -0.167 3.793 3.960 0.000 0.000 0.186 87 G C 0.710 175.621 174.900 0.019 0.000 1.002 87 G CA -0.366 44.731 45.100 -0.006 0.000 0.723 87 G HN 0.289 nan 8.290 nan 0.000 0.481 88 E N 0.088 120.324 120.200 0.061 0.000 2.371 88 E HA 0.250 4.600 4.350 0.000 0.000 0.194 88 E C 1.921 178.648 176.600 0.212 0.000 1.012 88 E CA 0.333 56.792 56.400 0.097 0.000 0.860 88 E CB 0.111 29.849 29.700 0.064 0.000 0.811 88 E HN 0.515 nan 8.360 nan 0.000 0.502 89 L N 1.262 122.560 121.223 0.124 0.000 2.592 89 L HA 0.075 4.416 4.340 0.000 0.000 0.227 89 L C 0.375 177.264 176.870 0.032 0.000 1.127 89 L CA -0.019 54.878 54.840 0.096 0.000 0.884 89 L CB 0.095 42.191 42.059 0.060 0.000 1.065 89 L HN -0.045 nan 8.230 nan 0.000 0.457 90 E N -0.029 120.165 120.200 -0.010 0.000 2.366 90 E HA 0.075 4.425 4.350 0.000 0.000 0.266 90 E C 0.238 176.780 176.600 -0.097 0.000 1.051 90 E CA -0.102 56.189 56.400 -0.181 0.000 0.884 90 E CB 0.319 29.824 29.700 -0.325 0.000 1.006 90 E HN 0.182 nan 8.360 nan 0.000 0.417 91 H N -1.168 117.926 119.070 0.040 0.000 3.237 91 H HA -0.189 4.367 4.556 0.000 0.000 0.231 91 H C 0.422 175.776 175.328 0.043 0.000 1.148 91 H CA 1.166 57.237 56.048 0.037 0.000 1.155 91 H CB -2.133 27.651 29.762 0.037 0.000 1.210 91 H HN 0.563 nan 8.280 nan 0.000 0.317 92 I N -2.821 117.815 120.570 0.110 0.000 3.239 92 I HA 0.703 4.873 4.170 0.000 0.000 0.314 92 I C 0.439 176.587 176.117 0.051 0.000 1.126 92 I CA -1.331 60.022 61.300 0.089 0.000 0.973 92 I CB 2.658 40.717 38.000 0.099 0.000 1.252 92 I HN 0.013 nan 8.210 nan 0.000 0.463 93 R N 2.169 122.692 120.500 0.039 0.000 2.672 93 R HA 0.361 4.702 4.340 0.000 0.000 0.228 93 R C -2.835 173.474 176.300 0.016 0.000 1.501 93 R CA -1.169 54.945 56.100 0.023 0.000 1.514 93 R CB 0.686 30.997 30.300 0.019 0.000 1.489 93 R HN 0.551 nan 8.270 nan 0.000 0.747 94 P HA 0.019 nan 4.420 nan 0.000 0.270 94 P C -0.323 176.976 177.300 -0.002 0.000 1.223 94 P CA -0.032 63.071 63.100 0.004 0.000 0.785 94 P CB 1.115 32.811 31.700 -0.006 0.000 0.923 95 K N 0.598 120.994 120.400 -0.006 0.000 2.116 95 K HA 0.149 4.469 4.320 0.000 0.000 0.203 95 K C 0.710 177.298 176.600 -0.020 0.000 1.052 95 K CA 0.957 57.239 56.287 -0.010 0.000 0.952 95 K CB 0.007 32.500 32.500 -0.011 0.000 0.729 95 K HN 0.453 nan 8.250 nan 0.000 0.446 96 I N 0.948 121.492 120.570 -0.042 0.000 2.619 96 I HA 0.206 4.377 4.170 0.000 0.000 0.292 96 I C -1.141 174.911 176.117 -0.109 0.000 1.100 96 I CA -1.121 60.135 61.300 -0.073 0.000 1.043 96 I CB 2.584 40.516 38.000 -0.113 0.000 1.239 96 I HN -0.324 nan 8.210 nan 0.000 0.420 97 V N 6.244 126.095 119.914 -0.104 0.000 2.448 97 V HA 0.419 4.539 4.120 0.000 0.000 0.295 97 V C -0.169 175.822 176.094 -0.171 0.000 1.025 97 V CA -0.710 61.514 62.300 -0.127 0.000 0.859 97 V CB 2.031 33.824 31.823 -0.051 0.000 0.988 97 V HN 0.403 nan 8.190 nan 0.000 0.431 98 V N 5.687 125.433 119.914 -0.281 0.000 2.398 98 V HA 0.494 4.614 4.120 0.000 0.000 0.286 98 V C -0.163 175.875 176.094 -0.094 0.000 1.026 98 V CA -0.538 61.585 62.300 -0.295 0.000 0.868 98 V CB 1.850 33.267 31.823 -0.678 0.000 0.982 98 V HN 0.607 nan 8.190 nan 0.000 0.443 99 V N 4.504 124.409 119.914 -0.014 0.000 2.448 99 V HA 0.496 4.616 4.120 0.000 0.000 0.295 99 V C -1.086 175.146 176.094 0.230 0.000 1.025 99 V CA -0.480 61.885 62.300 0.109 0.000 0.859 99 V CB 1.862 33.737 31.823 0.087 0.000 0.988 99 V HN 0.909 nan 8.190 nan 0.000 0.431 100 W N 6.130 127.475 121.300 0.075 0.000 2.604 100 W HA 0.744 5.404 4.660 0.000 0.000 0.302 100 W C -1.661 174.920 176.519 0.104 0.000 1.013 100 W CA -0.936 56.462 57.345 0.088 0.000 1.338 100 W CB 1.459 30.984 29.460 0.108 0.000 1.233 100 W HN 0.439 nan 8.180 nan 0.000 0.390 101 V N 5.245 125.333 119.914 0.290 0.000 3.077 101 V HA 0.799 4.919 4.120 0.000 0.000 0.299 101 V C 0.062 176.230 176.094 0.123 0.000 1.276 101 V CA 0.174 62.557 62.300 0.140 0.000 0.993 101 V CB 1.802 33.722 31.823 0.163 0.000 1.076 101 V HN 0.967 nan 8.190 nan 0.000 0.434 102 G N 2.968 111.800 108.800 0.054 0.000 2.901 102 G HA2 -0.200 3.760 3.960 0.000 0.000 0.194 102 G HA3 -0.200 3.760 3.960 0.000 0.000 0.194 102 G C 0.928 175.809 174.900 -0.032 0.000 1.020 102 G CA 0.922 46.046 45.100 0.040 0.000 0.787 102 G HN 1.259 nan 8.290 nan 0.000 0.477 103 T N 1.082 115.602 114.554 -0.057 0.000 2.915 103 T HA -0.007 4.343 4.350 0.000 0.000 0.269 103 T C 1.862 176.419 174.700 -0.239 0.000 1.071 103 T CA 1.760 63.795 62.100 -0.107 0.000 1.132 103 T CB -0.305 68.503 68.868 -0.099 0.000 0.878 103 T HN 0.293 nan 8.240 nan 0.000 0.479 104 N N 1.988 120.546 118.700 -0.238 0.000 2.449 104 N HA 0.073 4.813 4.740 0.000 0.000 0.191 104 N C 0.349 175.516 175.510 -0.572 0.000 1.161 104 N CA 0.102 52.906 53.050 -0.411 0.000 0.863 104 N CB -0.234 38.191 38.487 -0.105 0.000 0.980 104 N HN 0.490 nan 8.380 nan 0.000 0.458 105 N N 1.891 120.329 118.700 -0.438 0.000 3.115 105 N HA -0.032 4.708 4.740 0.000 0.000 0.305 105 N C -0.537 174.673 175.510 -0.501 0.000 1.305 105 N CA 0.140 52.935 53.050 -0.425 0.000 1.154 105 N CB -0.016 38.380 38.487 -0.152 0.000 1.454 105 N HN 0.203 nan 8.380 nan 0.000 0.551 106 H N 0.079 119.017 119.070 -0.221 0.000 3.046 106 H HA 0.034 4.590 4.556 0.000 0.000 0.303 106 H C 1.569 176.783 175.328 -0.190 0.000 1.002 106 H CA 0.894 56.852 56.048 -0.151 0.000 1.460 106 H CB 0.813 30.520 29.762 -0.091 0.000 1.493 106 H HN 0.575 nan 8.280 nan 0.000 0.559 107 G N 2.853 111.666 108.800 0.023 0.000 2.176 107 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 107 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 107 G C -0.064 174.926 174.900 0.150 0.000 0.986 107 G CA -0.247 44.884 45.100 0.051 0.000 0.643 107 G HN 0.771 nan 8.290 nan 0.000 0.522 108 H N 1.194 120.275 119.070 0.018 0.000 2.463 108 H HA 0.546 5.102 4.556 0.000 0.000 0.332 108 H C 0.948 176.281 175.328 0.008 0.000 1.127 108 H CA -0.317 55.732 56.048 0.003 0.000 1.238 108 H CB 1.310 31.063 29.762 -0.014 0.000 1.478 108 H HN 0.324 nan 8.280 nan 0.000 0.499 109 T N -0.631 114.001 114.554 0.130 0.000 2.813 109 T HA 0.174 4.524 4.350 0.000 0.000 0.297 109 T C 1.570 176.311 174.700 0.069 0.000 1.036 109 T CA -0.297 61.848 62.100 0.074 0.000 1.044 109 T CB 1.147 70.040 68.868 0.043 0.000 0.993 109 T HN 0.723 nan 8.240 nan 0.000 0.535 110 A N 1.030 123.880 122.820 0.050 0.000 1.908 110 A HA -0.101 4.220 4.320 0.000 0.000 0.218 110 A C 2.203 179.808 177.584 0.034 0.000 1.181 110 A CA 1.876 53.939 52.037 0.043 0.000 0.627 110 A CB -1.077 17.943 19.000 0.034 0.000 0.818 110 A HN 0.917 nan 8.150 nan 0.000 0.445 111 E N 0.064 120.278 120.200 0.023 0.000 2.085 111 E HA -0.206 4.145 4.350 0.000 0.000 0.194 111 E C 2.177 178.781 176.600 0.007 0.000 0.994 111 E CA 1.640 58.046 56.400 0.011 0.000 0.801 111 E CB -0.400 29.303 29.700 0.005 0.000 0.743 111 E HN 0.767 nan 8.360 nan 0.000 0.453 112 Q N -0.056 119.747 119.800 0.005 0.000 2.084 112 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 112 Q C 2.237 178.240 176.000 0.005 0.000 0.978 112 Q CA 1.478 57.267 55.803 -0.023 0.000 0.844 112 Q CB -0.071 28.631 28.738 -0.059 0.000 0.898 112 Q HN 0.171 nan 8.270 nan 0.000 0.426 113 V N 0.389 120.337 119.914 0.057 0.000 2.358 113 V HA -0.248 3.872 4.120 0.000 0.000 0.246 113 V C 2.171 178.299 176.094 0.057 0.000 1.047 113 V CA 2.087 64.436 62.300 0.081 0.000 1.035 113 V CB -0.831 31.043 31.823 0.084 0.000 0.658 113 V HN 0.432 nan 8.190 nan 0.000 0.452 114 T N 0.535 115.114 114.554 0.042 0.000 2.684 114 T HA -0.164 4.186 4.350 0.000 0.000 0.267 114 T C 1.939 176.654 174.700 0.025 0.000 1.036 114 T CA 1.694 63.813 62.100 0.032 0.000 1.148 114 T CB -0.729 68.148 68.868 0.014 0.000 0.863 114 T HN 0.628 nan 8.240 nan 0.000 0.436 115 G N 0.937 109.746 108.800 0.014 0.000 2.440 115 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 115 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 115 G C 1.739 176.646 174.900 0.013 0.000 1.154 115 G CA 1.017 46.121 45.100 0.007 0.000 0.767 115 G HN 0.577 nan 8.290 nan 0.000 0.552 116 G N 0.969 109.779 108.800 0.016 0.000 2.440 116 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 116 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 116 G C 1.774 176.705 174.900 0.050 0.000 1.154 116 G CA 0.904 46.023 45.100 0.032 0.000 0.767 116 G HN 0.453 nan 8.290 nan 0.000 0.552 117 I N 0.045 120.650 120.570 0.057 0.000 2.286 117 I HA -0.063 4.107 4.170 0.000 0.000 0.245 117 I C 2.770 178.914 176.117 0.044 0.000 1.104 117 I CA 0.986 62.326 61.300 0.067 0.000 1.397 117 I CB -0.057 37.994 38.000 0.085 0.000 1.072 117 I HN 0.077 nan 8.210 nan 0.000 0.417 118 K N 0.708 121.129 120.400 0.034 0.000 2.097 118 K HA -0.119 4.202 4.320 0.000 0.000 0.206 118 K C 2.201 178.822 176.600 0.036 0.000 1.049 118 K CA 1.380 57.684 56.287 0.030 0.000 0.933 118 K CB -0.208 32.314 32.500 0.038 0.000 0.717 118 K HN 0.307 nan 8.250 nan 0.000 0.442 119 A N 1.104 123.945 122.820 0.036 0.000 1.969 119 A HA -0.116 4.205 4.320 0.000 0.000 0.218 119 A C 2.041 179.651 177.584 0.043 0.000 1.169 119 A CA 1.161 53.221 52.037 0.037 0.000 0.635 119 A CB -0.447 18.573 19.000 0.033 0.000 0.810 119 A HN 0.165 nan 8.150 nan 0.000 0.445 120 I N -0.543 120.057 120.570 0.050 0.000 2.252 120 I HA -0.185 3.985 4.170 0.000 0.000 0.245 120 I C 2.298 178.438 176.117 0.038 0.000 1.102 120 I CA 0.898 62.232 61.300 0.057 0.000 1.385 120 I CB -0.225 37.821 38.000 0.077 0.000 1.064 120 I HN 0.142 nan 8.210 nan 0.000 0.414 121 V N 0.321 120.245 119.914 0.016 0.000 2.295 121 V HA -0.316 3.804 4.120 0.000 0.000 0.246 121 V C 2.478 178.581 176.094 0.015 0.000 1.049 121 V CA 1.962 64.252 62.300 -0.016 0.000 1.024 121 V CB -0.710 31.052 31.823 -0.102 0.000 0.648 121 V HN 0.415 nan 8.190 nan 0.000 0.447 122 Q N -0.022 119.802 119.800 0.040 0.000 2.077 122 Q HA -0.207 4.134 4.340 0.000 0.000 0.206 122 Q C 2.133 178.155 176.000 0.037 0.000 0.989 122 Q CA 1.913 57.747 55.803 0.052 0.000 0.853 122 Q CB -0.693 28.076 28.738 0.052 0.000 0.907 122 Q HN 0.521 nan 8.270 nan 0.000 0.418 123 L N -0.319 120.924 121.223 0.034 0.000 1.989 123 L HA -0.174 4.166 4.340 0.000 0.000 0.211 123 L C 2.135 179.021 176.870 0.026 0.000 1.071 123 L CA 1.864 56.721 54.840 0.029 0.000 0.749 123 L CB -0.810 41.269 42.059 0.034 0.000 0.890 123 L HN 0.238 nan 8.230 nan 0.000 0.431 124 V N 0.754 120.686 119.914 0.029 0.000 2.332 124 V HA -0.301 3.819 4.120 0.000 0.000 0.248 124 V C 2.306 178.412 176.094 0.020 0.000 1.055 124 V CA 1.944 64.259 62.300 0.024 0.000 1.038 124 V CB -0.990 30.845 31.823 0.020 0.000 0.651 124 V HN 0.518 nan 8.190 nan 0.000 0.450 125 N N 0.209 118.924 118.700 0.024 0.000 2.289 125 N HA -0.154 4.586 4.740 0.000 0.000 0.184 125 N C 1.785 177.308 175.510 0.022 0.000 1.016 125 N CA 1.432 54.499 53.050 0.029 0.000 0.872 125 N CB -0.161 38.356 38.487 0.050 0.000 0.973 125 N HN 0.671 nan 8.380 nan 0.000 0.433 126 E N -0.057 120.155 120.200 0.020 0.000 2.075 126 E HA -0.003 4.348 4.350 0.000 0.000 0.190 126 E C 1.873 178.477 176.600 0.008 0.000 0.969 126 E CA 0.392 56.800 56.400 0.013 0.000 0.815 126 E CB 0.045 29.752 29.700 0.012 0.000 0.776 126 E HN 0.046 nan 8.360 nan 0.000 0.457 127 R N 0.753 121.258 120.500 0.008 0.000 2.153 127 R HA 0.004 4.344 4.340 0.000 0.000 0.218 127 R C 0.497 176.800 176.300 0.004 0.000 1.072 127 R CA 1.089 57.190 56.100 0.002 0.000 0.990 127 R CB 0.490 30.791 30.300 0.001 0.000 0.889 127 R HN -0.029 nan 8.270 nan 0.000 0.452 128 Q N -0.147 119.659 119.800 0.010 0.000 3.048 128 Q HA 0.217 4.557 4.340 0.000 0.000 0.337 128 Q C -2.162 173.844 176.000 0.011 0.000 0.845 128 Q CA -1.582 54.228 55.803 0.010 0.000 0.942 128 Q CB 1.786 30.532 28.738 0.014 0.000 1.454 128 Q HN 0.238 nan 8.270 nan 0.000 0.392 129 P HA -0.227 nan 4.420 nan 0.000 0.219 129 P C 1.205 178.512 177.300 0.013 0.000 1.146 129 P CA 1.330 64.437 63.100 0.012 0.000 0.808 129 P CB 0.346 32.052 31.700 0.010 0.000 0.779 130 Q N 0.687 120.494 119.800 0.011 0.000 2.364 130 Q HA 0.008 4.348 4.340 0.000 0.000 0.207 130 Q C 0.783 176.791 176.000 0.012 0.000 0.970 130 Q CA 0.716 56.526 55.803 0.011 0.000 0.888 130 Q CB -1.148 27.595 28.738 0.008 0.000 0.951 130 Q HN 0.133 nan 8.270 nan 0.000 0.469 131 A N 2.269 125.096 122.820 0.010 0.000 2.354 131 A HA 0.445 4.765 4.320 0.000 0.000 0.269 131 A C 0.002 177.596 177.584 0.016 0.000 1.109 131 A CA -0.666 51.375 52.037 0.007 0.000 0.800 131 A CB 0.484 19.484 19.000 -0.001 0.000 1.045 131 A HN 0.230 nan 8.150 nan 0.000 0.489 132 R N 0.913 121.431 120.500 0.029 0.000 2.594 132 R HA 0.335 4.675 4.340 0.000 0.000 0.272 132 R C -0.785 175.534 176.300 0.032 0.000 1.074 132 R CA -0.295 55.845 56.100 0.067 0.000 1.105 132 R CB 0.340 30.734 30.300 0.156 0.000 1.008 132 R HN 0.391 nan 8.270 nan 0.000 0.472 133 V N 2.676 122.601 119.914 0.018 0.000 2.398 133 V HA 0.244 4.364 4.120 0.000 0.000 0.286 133 V C 0.129 176.237 176.094 0.023 0.000 1.026 133 V CA -0.819 61.472 62.300 -0.015 0.000 0.868 133 V CB 1.800 33.589 31.823 -0.056 0.000 0.982 133 V HN 0.415 nan 8.190 nan 0.000 0.443 134 V N 5.632 125.534 119.914 -0.019 0.000 2.370 134 V HA 0.429 4.549 4.120 0.000 0.000 0.283 134 V C -0.104 175.946 176.094 -0.074 0.000 1.023 134 V CA -0.567 61.711 62.300 -0.037 0.000 0.857 134 V CB 1.794 33.551 31.823 -0.110 0.000 0.985 134 V HN 0.625 nan 8.190 nan 0.000 0.443 135 V N 6.551 126.436 119.914 -0.049 0.000 2.370 135 V HA 0.413 4.533 4.120 0.000 0.000 0.283 135 V C -0.068 175.908 176.094 -0.197 0.000 1.023 135 V CA -0.552 61.732 62.300 -0.026 0.000 0.857 135 V CB 1.457 33.348 31.823 0.114 0.000 0.985 135 V HN 0.622 nan 8.190 nan 0.000 0.443 136 L N 4.103 125.163 121.223 -0.272 0.000 2.349 136 L HA 0.558 4.898 4.340 0.000 0.000 0.275 136 L C 1.215 177.906 176.870 -0.297 0.000 1.115 136 L CA 0.675 55.177 54.840 -0.564 0.000 0.820 136 L CB 0.934 42.260 42.059 -1.222 0.000 1.135 136 L HN 0.795 nan 8.230 nan 0.000 0.445 137 G N 3.868 112.407 108.800 -0.434 0.000 2.484 137 G HA2 0.224 4.184 3.960 0.000 0.000 0.235 137 G HA3 0.224 4.184 3.960 0.000 0.000 0.235 137 G C -0.088 174.992 174.900 0.301 0.000 1.282 137 G CA -0.679 44.452 45.100 0.052 0.000 0.857 137 G HN 0.497 nan 8.290 nan 0.000 0.571 138 L N 1.323 122.759 121.223 0.354 0.000 2.455 138 L HA 0.151 4.491 4.340 0.000 0.000 0.272 138 L C 0.724 177.762 176.870 0.281 0.000 1.174 138 L CA -0.210 54.831 54.840 0.336 0.000 0.869 138 L CB 0.408 42.593 42.059 0.209 0.000 1.130 138 L HN 0.282 nan 8.230 nan 0.000 0.474 139 L N 4.622 126.016 121.223 0.285 0.000 2.418 139 L HA 0.312 4.652 4.340 0.000 0.000 0.265 139 L C -1.826 175.118 176.870 0.122 0.000 1.143 139 L CA -1.840 53.139 54.840 0.231 0.000 0.809 139 L CB 0.579 42.789 42.059 0.252 0.000 1.124 139 L HN 0.398 nan 8.230 nan 0.000 0.456 140 P HA 0.135 nan 4.420 nan 0.000 0.270 140 P C -1.298 176.003 177.300 0.002 0.000 1.227 140 P CA -0.172 62.968 63.100 0.067 0.000 0.788 140 P CB 0.450 32.201 31.700 0.085 0.000 0.926 141 R N -0.835 119.660 120.500 -0.010 0.000 2.716 141 R HA 0.726 5.066 4.340 0.000 0.000 0.271 141 R C -0.833 175.457 176.300 -0.016 0.000 1.028 141 R CA -0.828 55.247 56.100 -0.040 0.000 0.883 141 R CB 0.728 30.988 30.300 -0.066 0.000 1.250 141 R HN 0.738 nan 8.270 nan 0.000 0.465 142 G N 0.682 109.480 108.800 -0.003 0.000 2.777 142 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 142 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 142 G C 0.086 174.906 174.900 -0.134 0.000 1.177 142 G CA 0.208 45.286 45.100 -0.036 0.000 0.775 142 G HN 0.902 nan 8.290 nan 0.000 0.613 143 Q N -0.036 119.529 119.800 -0.392 0.000 2.119 143 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 143 Q C 0.913 176.533 176.000 -0.633 0.000 0.972 143 Q CA 1.370 56.727 55.803 -0.743 0.000 0.847 143 Q CB 0.090 28.072 28.738 -1.259 0.000 0.903 143 Q HN 0.764 nan 8.270 nan 0.000 0.433 144 H N -1.085 117.892 119.070 -0.156 0.000 2.812 144 H HA 0.401 4.957 4.556 0.000 0.000 0.355 144 H C -2.373 172.925 175.328 -0.050 0.000 1.207 144 H CA -2.479 53.519 56.048 -0.084 0.000 1.217 144 H CB 0.903 30.613 29.762 -0.085 0.000 1.874 144 H HN 0.019 nan 8.280 nan 0.000 0.581 145 P HA 0.034 nan 4.420 nan 0.000 0.265 145 P C -0.156 177.172 177.300 0.047 0.000 1.193 145 P CA 0.386 63.523 63.100 0.062 0.000 0.765 145 P CB 0.460 32.192 31.700 0.053 0.000 0.823 146 N N 2.367 121.086 118.700 0.032 0.000 3.046 146 N HA 0.212 4.952 4.740 0.000 0.000 0.243 146 N C -2.868 172.656 175.510 0.025 0.000 1.452 146 N CA -1.748 51.317 53.050 0.024 0.000 0.882 146 N CB 1.120 39.619 38.487 0.019 0.000 1.425 146 N HN -0.066 nan 8.380 nan 0.000 0.517 147 P HA 0.037 nan 4.420 nan 0.000 0.225 147 P C 1.354 178.675 177.300 0.035 0.000 1.148 147 P CA 0.804 63.920 63.100 0.027 0.000 0.779 147 P CB 0.275 31.989 31.700 0.024 0.000 0.780 148 L N -1.429 119.817 121.223 0.038 0.000 2.270 148 L HA 0.026 4.366 4.340 0.000 0.000 0.210 148 L C 2.676 179.572 176.870 0.043 0.000 1.104 148 L CA 0.779 55.648 54.840 0.048 0.000 0.804 148 L CB -0.523 41.573 42.059 0.061 0.000 0.937 148 L HN -0.109 nan 8.230 nan 0.000 0.450 149 R N 0.334 120.856 120.500 0.037 0.000 2.080 149 R HA -0.163 4.177 4.340 0.000 0.000 0.236 149 R C 2.301 178.629 176.300 0.046 0.000 1.137 149 R CA 1.649 57.774 56.100 0.042 0.000 0.943 149 R CB -0.182 30.140 30.300 0.037 0.000 0.846 149 R HN 0.344 nan 8.270 nan 0.000 0.431 150 E N 0.795 121.019 120.200 0.040 0.000 2.077 150 E HA -0.220 4.130 4.350 0.000 0.000 0.193 150 E C 1.766 178.391 176.600 0.041 0.000 0.989 150 E CA 0.991 57.414 56.400 0.038 0.000 0.800 150 E CB -0.279 29.440 29.700 0.032 0.000 0.746 150 E HN 0.322 nan 8.360 nan 0.000 0.452 151 K N 0.839 121.264 120.400 0.042 0.000 2.044 151 K HA -0.180 4.140 4.320 0.000 0.000 0.210 151 K C 1.790 178.421 176.600 0.051 0.000 1.049 151 K CA 1.629 57.942 56.287 0.044 0.000 0.927 151 K CB 0.025 32.553 32.500 0.046 0.000 0.713 151 K HN -0.045 nan 8.250 nan 0.000 0.443 152 N N 0.359 119.094 118.700 0.059 0.000 2.300 152 N HA -0.107 4.633 4.740 0.000 0.000 0.179 152 N C 1.662 177.227 175.510 0.092 0.000 1.016 152 N CA 0.780 53.877 53.050 0.077 0.000 0.876 152 N CB -0.185 38.350 38.487 0.080 0.000 0.979 152 N HN 0.268 nan 8.380 nan 0.000 0.432 153 R N 0.918 121.465 120.500 0.078 0.000 2.083 153 R HA -0.096 4.244 4.340 0.000 0.000 0.237 153 R C 1.986 178.318 176.300 0.054 0.000 1.137 153 R CA 1.358 57.503 56.100 0.075 0.000 0.951 153 R CB -0.070 30.267 30.300 0.061 0.000 0.851 153 R HN -0.057 nan 8.270 nan 0.000 0.434 154 R N 0.694 121.218 120.500 0.040 0.000 2.105 154 R HA -0.063 4.277 4.340 0.000 0.000 0.239 154 R C 2.107 178.416 176.300 0.016 0.000 1.135 154 R CA 1.631 57.745 56.100 0.023 0.000 0.967 154 R CB -0.890 29.424 30.300 0.024 0.000 0.861 154 R HN 0.219 nan 8.270 nan 0.000 0.442 155 V N 1.381 121.318 119.914 0.039 0.000 2.255 155 V HA -0.281 3.839 4.120 0.000 0.000 0.247 155 V C 1.804 177.912 176.094 0.023 0.000 1.051 155 V CA 2.227 64.553 62.300 0.043 0.000 1.018 155 V CB -0.619 31.250 31.823 0.076 0.000 0.641 155 V HN 0.384 nan 8.190 nan 0.000 0.445 156 N N 0.233 118.970 118.700 0.061 0.000 2.149 156 N HA -0.175 4.565 4.740 0.000 0.000 0.188 156 N C 1.770 177.161 175.510 -0.198 0.000 1.019 156 N CA 1.627 54.701 53.050 0.039 0.000 0.857 156 N CB -0.318 38.313 38.487 0.240 0.000 0.997 156 N HN 0.663 nan 8.380 nan 0.000 0.426 157 E N 0.699 120.838 120.200 -0.101 0.000 2.047 157 E HA -0.083 4.267 4.350 0.000 0.000 0.191 157 E C 2.045 178.545 176.600 -0.168 0.000 0.987 157 E CA 0.655 56.975 56.400 -0.133 0.000 0.799 157 E CB -0.264 29.400 29.700 -0.060 0.000 0.752 157 E HN 0.293 nan 8.360 nan 0.000 0.449 158 L N 0.930 122.085 121.223 -0.113 0.000 2.093 158 L HA -0.144 4.196 4.340 0.000 0.000 0.208 158 L C 2.500 179.294 176.870 -0.127 0.000 1.085 158 L CA 0.610 55.397 54.840 -0.089 0.000 0.755 158 L CB -0.259 41.775 42.059 -0.042 0.000 0.904 158 L HN 0.039 nan 8.230 nan 0.000 0.435 159 V N -0.176 119.630 119.914 -0.180 0.000 2.379 159 V HA -0.246 3.874 4.120 0.000 0.000 0.245 159 V C 2.651 178.534 176.094 -0.352 0.000 1.044 159 V CA 1.724 63.909 62.300 -0.192 0.000 1.036 159 V CB -0.629 31.142 31.823 -0.086 0.000 0.664 159 V HN 0.468 nan 8.190 nan 0.000 0.453 160 R N 0.632 120.700 120.500 -0.720 0.000 2.091 160 R HA -0.179 4.161 4.340 0.000 0.000 0.238 160 R C 2.203 178.348 176.300 -0.258 0.000 1.136 160 R CA 1.870 57.553 56.100 -0.695 0.000 0.959 160 R CB -0.425 29.350 30.300 -0.875 0.000 0.856 160 R HN 0.463 nan 8.270 nan 0.000 0.437 161 A N 0.640 123.346 122.820 -0.191 0.000 1.930 161 A HA -0.000 4.320 4.320 0.000 0.000 0.217 161 A C 2.341 179.899 177.584 -0.044 0.000 1.175 161 A CA 1.381 53.364 52.037 -0.090 0.000 0.627 161 A CB -0.576 18.381 19.000 -0.071 0.000 0.815 161 A HN 0.552 nan 8.150 nan 0.000 0.443 162 A N -0.729 122.065 122.820 -0.045 0.000 1.902 162 A HA 0.025 4.345 4.320 0.000 0.000 0.217 162 A C 1.870 179.520 177.584 0.112 0.000 1.181 162 A CA 1.619 53.672 52.037 0.027 0.000 0.623 162 A CB -0.387 18.627 19.000 0.023 0.000 0.818 162 A HN 0.384 nan 8.150 nan 0.000 0.443 163 L N -0.779 120.466 121.223 0.037 0.000 2.418 163 L HA 0.154 4.494 4.340 0.000 0.000 0.218 163 L C 2.784 179.713 176.870 0.099 0.000 1.125 163 L CA 1.041 55.916 54.840 0.058 0.000 0.835 163 L CB -1.100 40.930 42.059 -0.048 0.000 0.953 163 L HN 0.385 nan 8.230 nan 0.000 0.454 164 A N 0.015 122.865 122.820 0.050 0.000 1.896 164 A HA -0.179 4.142 4.320 0.000 0.000 0.220 164 A C 1.780 179.394 177.584 0.050 0.000 1.206 164 A CA 1.713 53.775 52.037 0.041 0.000 0.647 164 A CB -1.348 17.659 19.000 0.012 0.000 0.828 164 A HN 0.403 nan 8.150 nan 0.000 0.455 165 G N -0.120 108.708 108.800 0.046 0.000 3.101 165 G HA2 0.455 4.415 3.960 0.000 0.000 0.272 165 G HA3 0.455 4.415 3.960 0.000 0.000 0.272 165 G C -0.313 174.584 174.900 -0.005 0.000 0.801 165 G CA -0.154 44.947 45.100 0.002 0.000 1.978 165 G HN 0.596 nan 8.290 nan 0.000 0.591 166 H N 1.480 120.520 119.070 -0.050 0.000 3.287 166 H HA 0.083 4.639 4.556 0.000 0.000 0.330 166 H C -1.982 173.288 175.328 -0.097 0.000 1.064 166 H CA -1.004 55.002 56.048 -0.070 0.000 1.544 166 H CB 2.562 32.274 29.762 -0.083 0.000 1.918 166 H HN 0.195 nan 8.280 nan 0.000 0.477 167 P HA -0.167 nan 4.420 nan 0.000 0.214 167 P C 0.772 178.043 177.300 -0.049 0.000 1.172 167 P CA 1.494 64.597 63.100 0.005 0.000 0.925 167 P CB 0.344 32.051 31.700 0.011 0.000 0.793 168 R N -1.051 119.411 120.500 -0.064 0.000 2.694 168 R HA 0.500 4.840 4.340 0.000 0.000 0.334 168 R C -0.131 175.959 176.300 -0.350 0.000 1.143 168 R CA -0.325 55.693 56.100 -0.135 0.000 1.073 168 R CB 0.335 30.646 30.300 0.019 0.000 1.366 168 R HN 0.109 nan 8.270 nan 0.000 0.577 169 A N 1.165 123.709 122.820 -0.461 0.000 2.287 169 A HA 0.422 4.742 4.320 0.000 0.000 0.317 169 A C -0.891 176.325 177.584 -0.613 0.000 1.220 169 A CA -0.648 51.101 52.037 -0.480 0.000 0.835 169 A CB 0.470 19.215 19.000 -0.424 0.000 1.180 169 A HN 0.303 nan 8.150 nan 0.000 0.500 170 H N 2.329 121.387 119.070 -0.021 0.000 2.539 170 H HA 0.280 4.836 4.556 0.000 0.000 0.332 170 H C -1.443 173.904 175.328 0.031 0.000 1.031 170 H CA -0.471 55.581 56.048 0.006 0.000 1.206 170 H CB 1.475 31.219 29.762 -0.030 0.000 1.446 170 H HN 0.625 nan 8.280 nan 0.000 0.496 171 F N 4.170 124.129 119.950 0.015 0.000 2.467 171 F HA 0.207 4.734 4.527 0.000 0.000 0.362 171 F C -0.579 175.220 175.800 -0.001 0.000 1.090 171 F CA -0.748 57.249 58.000 -0.005 0.000 1.202 171 F CB 0.428 39.422 39.000 -0.009 0.000 1.113 171 F HN 0.372 nan 8.300 nan 0.000 0.541 172 L N 7.165 127.987 121.223 -0.669 0.000 2.342 172 L HA 0.361 4.701 4.340 0.000 0.000 0.276 172 L C -0.965 175.420 176.870 -0.807 0.000 0.997 172 L CA -0.453 54.065 54.840 -0.537 0.000 0.838 172 L CB 0.947 42.803 42.059 -0.338 0.000 1.224 172 L HN 0.508 nan 8.230 nan 0.000 0.416 173 D N 4.347 124.411 120.400 -0.559 0.000 2.359 173 D HA 0.229 4.869 4.640 0.000 0.000 0.250 173 D C 0.602 176.788 176.300 -0.189 0.000 1.264 173 D CA 0.398 54.221 54.000 -0.295 0.000 0.911 173 D CB 1.635 42.417 40.800 -0.031 0.000 1.056 173 D HN 0.735 nan 8.370 nan 0.000 0.499 174 A N 3.809 126.510 122.820 -0.199 0.000 2.307 174 A HA 0.016 4.337 4.320 0.000 0.000 0.218 174 A C 0.782 178.332 177.584 -0.057 0.000 1.228 174 A CA -0.317 51.642 52.037 -0.129 0.000 0.857 174 A CB 0.038 18.929 19.000 -0.182 0.000 0.897 174 A HN 0.438 nan 8.150 nan 0.000 0.495 175 D N 1.272 121.650 120.400 -0.036 0.000 2.346 175 D HA 0.167 4.808 4.640 0.000 0.000 0.260 175 D C -0.938 175.247 176.300 -0.192 0.000 1.252 175 D CA -1.727 52.231 54.000 -0.070 0.000 0.895 175 D CB 1.143 41.967 40.800 0.041 0.000 1.097 175 D HN 0.164 nan 8.370 nan 0.000 0.489 176 P HA 0.079 nan 4.420 nan 0.000 0.230 176 P C 0.438 177.570 177.300 -0.280 0.000 1.158 176 P CA 0.595 63.492 63.100 -0.337 0.000 0.769 176 P CB 0.338 31.772 31.700 -0.442 0.000 0.807 177 G N -0.715 107.903 108.800 -0.304 0.000 2.468 177 G HA2 -0.174 3.787 3.960 0.000 0.000 0.143 177 G HA3 -0.174 3.787 3.960 0.000 0.000 0.143 177 G C 0.160 175.001 174.900 -0.098 0.000 1.065 177 G CA -0.389 44.640 45.100 -0.117 0.000 0.776 177 G HN -0.001 nan 8.290 nan 0.000 0.486 178 F N 0.272 120.208 119.950 -0.023 0.000 2.216 178 F HA 0.049 4.576 4.527 0.000 0.000 0.300 178 F C 1.993 177.609 175.800 -0.308 0.000 1.085 178 F CA 0.930 58.852 58.000 -0.129 0.000 1.326 178 F CB -0.236 38.718 39.000 -0.076 0.000 1.027 178 F HN 0.174 nan 8.300 nan 0.000 0.497 179 V N 2.251 122.163 119.914 -0.003 0.000 2.439 179 V HA -0.002 4.118 4.120 0.000 0.000 0.271 179 V C 0.307 176.382 176.094 -0.032 0.000 1.040 179 V CA -0.530 61.731 62.300 -0.065 0.000 1.002 179 V CB -0.358 31.476 31.823 0.018 0.000 1.000 179 V HN 0.110 nan 8.190 nan 0.000 0.477 180 H N 2.736 121.857 119.070 0.084 0.000 2.544 180 H HA 0.270 4.826 4.556 0.000 0.000 0.365 180 H C 1.539 176.901 175.328 0.056 0.000 1.268 180 H CA -0.466 55.623 56.048 0.067 0.000 1.400 180 H CB 0.829 30.634 29.762 0.072 0.000 1.538 180 H HN 0.616 nan 8.280 nan 0.000 0.597 181 S N 0.349 116.167 115.700 0.196 0.000 2.387 181 S HA -0.207 4.263 4.470 0.000 0.000 0.230 181 S C 1.239 175.903 174.600 0.106 0.000 1.035 181 S CA 1.722 59.991 58.200 0.115 0.000 1.014 181 S CB -0.197 63.048 63.200 0.076 0.000 0.836 181 S HN 0.764 nan 8.310 nan 0.000 0.466 182 D N 0.294 120.773 120.400 0.131 0.000 2.349 182 D HA 0.208 4.848 4.640 0.000 0.000 0.224 182 D C 1.245 177.619 176.300 0.123 0.000 1.029 182 D CA 0.761 54.829 54.000 0.113 0.000 0.879 182 D CB -0.563 40.305 40.800 0.113 0.000 0.906 182 D HN 0.471 nan 8.370 nan 0.000 0.528 183 G N -0.222 108.651 108.800 0.122 0.000 2.179 183 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 183 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 183 G C 0.379 175.322 174.900 0.072 0.000 0.990 183 G CA 0.297 45.457 45.100 0.100 0.000 0.646 183 G HN 0.793 nan 8.290 nan 0.000 0.517 184 T N -0.941 113.651 114.554 0.063 0.000 2.945 184 T HA 0.787 5.137 4.350 0.000 0.000 0.286 184 T C 0.141 174.785 174.700 -0.093 0.000 1.025 184 T CA -0.871 61.201 62.100 -0.046 0.000 1.039 184 T CB 2.530 71.389 68.868 -0.015 0.000 1.068 184 T HN 0.422 nan 8.240 nan 0.000 0.497 185 I N 1.867 122.367 120.570 -0.118 0.000 2.460 185 I HA 0.384 4.555 4.170 0.000 0.000 0.298 185 I C 0.539 176.705 176.117 0.082 0.000 0.989 185 I CA -0.861 60.395 61.300 -0.073 0.000 1.173 185 I CB 2.055 40.045 38.000 -0.016 0.000 1.338 185 I HN 0.763 nan 8.210 nan 0.000 0.456 186 S N 4.523 120.285 115.700 0.103 0.000 2.537 186 S HA 0.118 4.588 4.470 0.000 0.000 0.275 186 S C 1.265 175.923 174.600 0.096 0.000 1.272 186 S CA -0.556 57.762 58.200 0.198 0.000 1.050 186 S CB 0.487 63.868 63.200 0.301 0.000 0.961 186 S HN 0.748 nan 8.310 nan 0.000 0.496 187 H N 4.323 123.376 119.070 -0.027 0.000 2.561 187 H HA -0.028 4.528 4.556 0.000 0.000 0.278 187 H C 0.830 176.026 175.328 -0.221 0.000 1.014 187 H CA 1.193 57.090 56.048 -0.252 0.000 1.211 187 H CB -0.374 29.209 29.762 -0.299 0.000 1.365 187 H HN 0.773 nan 8.280 nan 0.000 0.594 188 H N 0.942 119.787 119.070 -0.375 0.000 2.428 188 H HA -0.051 4.506 4.556 0.000 0.000 0.296 188 H C 1.253 176.537 175.328 -0.073 0.000 1.062 188 H CA 1.157 57.066 56.048 -0.232 0.000 1.350 188 H CB 0.238 29.906 29.762 -0.157 0.000 1.403 188 H HN 0.485 nan 8.280 nan 0.000 0.533 189 D N 0.137 120.558 120.400 0.036 0.000 2.149 189 D HA 0.028 4.668 4.640 0.000 0.000 0.206 189 D C 0.509 176.653 176.300 -0.260 0.000 0.967 189 D CA 0.787 54.750 54.000 -0.063 0.000 0.848 189 D CB 0.463 41.230 40.800 -0.055 0.000 0.998 189 D HN 0.222 nan 8.370 nan 0.000 0.474 190 M N 0.902 120.326 119.600 -0.293 0.000 2.035 190 M HA 0.145 4.625 4.480 0.000 0.000 0.286 190 M C -0.140 175.897 176.300 -0.438 0.000 0.907 190 M CA -0.674 54.375 55.300 -0.419 0.000 0.935 190 M CB 2.038 34.358 32.600 -0.467 0.000 1.557 190 M HN -0.045 nan 8.290 nan 0.000 0.426 191 Y N 0.953 121.113 120.300 -0.233 0.000 2.274 191 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 191 Y C 1.117 176.780 175.900 -0.395 0.000 1.145 191 Y CA 1.556 59.526 58.100 -0.216 0.000 1.203 191 Y CB -0.573 37.835 38.460 -0.087 0.000 0.984 191 Y HN 0.628 nan 8.280 nan 0.000 0.533 192 D N -2.549 117.462 120.400 -0.648 0.000 2.538 192 D HA -0.006 4.634 4.640 0.000 0.000 0.231 192 D C -0.420 175.594 176.300 -0.477 0.000 1.229 192 D CA -0.856 52.856 54.000 -0.480 0.000 0.828 192 D CB -1.128 39.582 40.800 -0.150 0.000 1.035 192 D HN 0.425 nan 8.370 nan 0.000 0.495 193 Y N -0.566 119.605 120.300 -0.215 0.000 4.490 193 Y HA -0.245 4.305 4.550 0.000 0.000 0.233 193 Y C 1.251 176.986 175.900 -0.275 0.000 1.101 193 Y CA 0.409 58.381 58.100 -0.215 0.000 2.010 193 Y CB -2.040 36.331 38.460 -0.148 0.000 1.622 193 Y HN 0.403 nan 8.280 nan 0.000 0.675 194 A N -2.473 120.131 122.820 -0.360 0.000 1.570 194 A HA 0.303 4.623 4.320 0.000 0.000 0.212 194 A C 0.024 177.188 177.584 -0.700 0.000 1.855 194 A CA 0.013 51.760 52.037 -0.483 0.000 1.415 194 A CB 0.232 18.917 19.000 -0.526 0.000 1.376 194 A HN 0.400 nan 8.150 nan 0.000 0.370 195 H N 0.303 119.072 119.070 -0.501 0.000 2.525 195 H HA 0.610 5.166 4.556 0.000 0.000 0.339 195 H C -0.415 174.540 175.328 -0.623 0.000 1.109 195 H CA -0.175 55.558 56.048 -0.524 0.000 1.352 195 H CB 0.923 30.397 29.762 -0.480 0.000 1.461 195 H HN 0.307 nan 8.280 nan 0.000 0.533 196 L N 2.233 123.227 121.223 -0.383 0.000 2.371 196 L HA 0.180 4.520 4.340 0.000 0.000 0.272 196 L C 0.761 177.602 176.870 -0.048 0.000 1.124 196 L CA -0.526 54.053 54.840 -0.435 0.000 0.816 196 L CB 0.849 42.405 42.059 -0.838 0.000 1.129 196 L HN 0.719 nan 8.230 nan 0.000 0.448 197 S N 2.453 118.199 115.700 0.076 0.000 2.634 197 S HA 0.215 4.685 4.470 0.000 0.000 0.261 197 S C 1.251 176.014 174.600 0.272 0.000 1.271 197 S CA -0.571 57.782 58.200 0.255 0.000 0.985 197 S CB 1.039 64.356 63.200 0.196 0.000 0.968 197 S HN 0.649 nan 8.310 nan 0.000 0.568 198 R N -0.285 120.376 120.500 0.268 0.000 2.113 198 R HA -0.140 4.200 4.340 0.000 0.000 0.244 198 R C 2.102 178.542 176.300 0.233 0.000 1.142 198 R CA 1.911 58.167 56.100 0.260 0.000 0.953 198 R CB -1.643 28.750 30.300 0.155 0.000 0.860 198 R HN 0.747 nan 8.270 nan 0.000 0.438 199 L N 0.248 121.575 121.223 0.173 0.000 2.043 199 L HA -0.096 4.245 4.340 0.000 0.000 0.212 199 L C 2.198 179.193 176.870 0.207 0.000 1.075 199 L CA 2.472 57.409 54.840 0.161 0.000 0.752 199 L CB -1.190 40.947 42.059 0.130 0.000 0.891 199 L HN 0.322 nan 8.230 nan 0.000 0.432 200 G N -2.610 106.294 108.800 0.173 0.000 2.464 200 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 200 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 200 G C 1.305 176.351 174.900 0.243 0.000 1.138 200 G CA 0.513 45.720 45.100 0.178 0.000 0.793 200 G HN 0.436 nan 8.290 nan 0.000 0.539 201 Y N 1.490 121.932 120.300 0.236 0.000 2.352 201 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 201 Y C 3.158 179.196 175.900 0.231 0.000 1.136 201 Y CA 1.360 59.614 58.100 0.257 0.000 1.227 201 Y CB -0.407 38.190 38.460 0.227 0.000 0.991 201 Y HN 0.131 nan 8.280 nan 0.000 0.545 202 T N 1.166 115.913 114.554 0.323 0.000 2.668 202 T HA -0.109 4.241 4.350 0.000 0.000 0.262 202 T C -0.377 174.424 174.700 0.169 0.000 1.045 202 T CA 1.825 64.048 62.100 0.204 0.000 1.152 202 T CB -1.208 67.742 68.868 0.138 0.000 0.864 202 T HN 0.238 nan 8.240 nan 0.000 0.419 203 P HA 0.044 nan 4.420 nan 0.000 0.217 203 P C 1.665 179.034 177.300 0.114 0.000 1.151 203 P CA 0.702 63.860 63.100 0.096 0.000 0.828 203 P CB -0.251 31.473 31.700 0.039 0.000 0.788 204 V N 0.732 120.767 119.914 0.201 0.000 2.233 204 V HA -0.280 3.840 4.120 0.000 0.000 0.247 204 V C 2.916 179.146 176.094 0.226 0.000 1.050 204 V CA 2.358 64.785 62.300 0.212 0.000 1.010 204 V CB -1.655 30.378 31.823 0.349 0.000 0.637 204 V HN 0.170 nan 8.190 nan 0.000 0.444 205 C N 0.999 120.502 119.300 0.337 0.000 2.425 205 C HA -0.108 4.352 4.460 0.000 0.000 0.277 205 C C 2.875 178.025 174.990 0.266 0.000 1.280 205 C CA 1.111 60.384 59.018 0.425 0.000 1.744 205 C CB -1.270 26.722 27.740 0.420 0.000 1.989 205 C HN 0.618 nan 8.230 nan 0.000 0.491 206 R N 2.009 122.589 120.500 0.133 0.000 2.115 206 R HA 0.029 4.369 4.340 0.000 0.000 0.226 206 R C 2.152 178.511 176.300 0.099 0.000 1.100 206 R CA 1.597 57.742 56.100 0.076 0.000 0.980 206 R CB -1.177 29.131 30.300 0.014 0.000 0.875 206 R HN 0.447 nan 8.270 nan 0.000 0.445 207 A N 2.287 125.152 122.820 0.076 0.000 1.908 207 A HA -0.149 4.171 4.320 0.000 0.000 0.218 207 A C 2.245 179.858 177.584 0.049 0.000 1.181 207 A CA 1.412 53.469 52.037 0.033 0.000 0.627 207 A CB -0.469 18.523 19.000 -0.013 0.000 0.818 207 A HN 0.288 nan 8.150 nan 0.000 0.445 208 L N -0.859 120.435 121.223 0.118 0.000 2.027 208 L HA -0.155 4.185 4.340 0.000 0.000 0.206 208 L C 2.384 179.383 176.870 0.215 0.000 1.074 208 L CA 2.672 57.591 54.840 0.132 0.000 0.745 208 L CB -0.940 41.238 42.059 0.198 0.000 0.898 208 L HN 0.627 nan 8.230 nan 0.000 0.433 209 H N -0.924 118.282 119.070 0.226 0.000 2.353 209 H HA -0.144 4.412 4.556 0.000 0.000 0.298 209 H C 1.990 177.331 175.328 0.023 0.000 1.103 209 H CA 1.826 57.949 56.048 0.125 0.000 1.293 209 H CB 0.275 29.984 29.762 -0.088 0.000 1.372 209 H HN 0.458 nan 8.280 nan 0.000 0.501 210 S N 0.948 116.674 115.700 0.043 0.000 2.343 210 S HA -0.150 4.320 4.470 0.000 0.000 0.219 210 S C 2.272 176.814 174.600 -0.097 0.000 1.033 210 S CA 1.050 59.227 58.200 -0.039 0.000 1.014 210 S CB -0.595 62.607 63.200 0.003 0.000 0.915 210 S HN 0.301 nan 8.310 nan 0.000 0.435 211 L N 1.666 122.841 121.223 -0.081 0.000 2.021 211 L HA -0.131 4.209 4.340 0.000 0.000 0.215 211 L C 1.947 178.720 176.870 -0.161 0.000 1.074 211 L CA 1.671 56.435 54.840 -0.126 0.000 0.760 211 L CB -0.821 41.159 42.059 -0.131 0.000 0.889 211 L HN 0.177 nan 8.230 nan 0.000 0.433 212 L N -1.216 119.917 121.223 -0.149 0.000 2.017 212 L HA -0.188 4.152 4.340 0.000 0.000 0.208 212 L C 2.461 179.219 176.870 -0.186 0.000 1.073 212 L CA 1.375 56.119 54.840 -0.160 0.000 0.745 212 L CB -1.350 40.649 42.059 -0.101 0.000 0.894 212 L HN 0.251 nan 8.230 nan 0.000 0.432 213 L N -0.255 120.816 121.223 -0.254 0.000 2.046 213 L HA -0.174 4.166 4.340 0.000 0.000 0.208 213 L C 2.731 179.514 176.870 -0.146 0.000 1.077 213 L CA 1.463 56.169 54.840 -0.224 0.000 0.747 213 L CB -1.054 40.838 42.059 -0.279 0.000 0.896 213 L HN 0.424 nan 8.230 nan 0.000 0.432 214 R N -0.021 120.397 120.500 -0.137 0.000 2.113 214 R HA -0.202 4.138 4.340 0.000 0.000 0.231 214 R C 2.295 178.526 176.300 -0.115 0.000 1.129 214 R CA 1.322 57.355 56.100 -0.110 0.000 0.915 214 R CB -1.098 29.138 30.300 -0.107 0.000 0.837 214 R HN 0.243 nan 8.270 nan 0.000 0.430 215 L N 0.898 122.029 121.223 -0.154 0.000 1.978 215 L HA -0.194 4.146 4.340 0.000 0.000 0.218 215 L C 1.640 178.452 176.870 -0.096 0.000 1.075 215 L CA 0.849 55.598 54.840 -0.151 0.000 0.767 215 L CB -0.878 41.053 42.059 -0.214 0.000 0.890 215 L HN 0.114 nan 8.230 nan 0.000 0.434 216 L N 0.000 121.167 121.223 -0.093 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 216 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502