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 2wzr_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GILPVAVSDG YGGFQNTDPK TSDPVYGHVY NPARTLYPGR FTNLLDVAEA DATA SEQUENCE CPTLLDFNGV PYVQTQSNSG SKVLACFDLA FGHKNMKNTY MSGLAQYFAQ DATA SEQUENCE YSGTLNLHFM YTGPTNNKAK YMVAYIPPGT HPLPETPEMA SHCYHAEWDT DATA SEQUENCE GLNSTFTFTV PYFSAADYAY TYADEPEQAS VQGWVGVYQI TDTHEKDGAV DATA SEQUENCE IVTVSAGPDF EFRMPISPSR Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 I N -2.281 118.286 120.570 -0.005 0.000 3.174 2 I HA 0.831 5.001 4.170 0.000 0.000 0.313 2 I C -0.691 175.422 176.117 -0.007 0.000 1.155 2 I CA -1.412 59.885 61.300 -0.006 0.000 0.977 2 I CB 2.197 40.194 38.000 -0.005 0.000 1.248 2 I HN 0.611 nan 8.210 nan 0.000 0.453 3 L N 4.064 125.283 121.223 -0.008 0.000 2.562 3 L HA 0.368 4.708 4.340 0.000 0.000 0.271 3 L C -2.249 174.614 176.870 -0.011 0.000 1.167 3 L CA -0.426 54.408 54.840 -0.010 0.000 0.917 3 L CB -0.528 41.524 42.059 -0.011 0.000 1.187 3 L HN 0.468 nan 8.230 nan 0.000 0.482 4 P HA 0.344 nan 4.420 nan 0.000 0.280 4 P C -1.250 176.039 177.300 -0.017 0.000 1.244 4 P CA -0.239 62.853 63.100 -0.013 0.000 0.784 4 P CB 1.381 33.074 31.700 -0.012 0.000 0.913 5 V N 2.094 121.996 119.914 -0.019 0.000 2.841 5 V HA 0.687 4.807 4.120 0.000 0.000 0.310 5 V C -0.835 175.243 176.094 -0.028 0.000 1.090 5 V CA -0.772 61.513 62.300 -0.026 0.000 0.930 5 V CB 2.276 34.084 31.823 -0.025 0.000 1.014 5 V HN 0.639 nan 8.190 nan 0.000 0.425 6 A N 4.727 127.524 122.820 -0.039 0.000 2.267 6 A HA 0.738 5.058 4.320 0.000 0.000 0.315 6 A C -0.675 176.877 177.584 -0.054 0.000 1.297 6 A CA -0.423 51.590 52.037 -0.040 0.000 0.865 6 A CB 1.027 20.003 19.000 -0.041 0.000 1.165 6 A HN 0.734 nan 8.150 nan 0.000 0.513 7 V N 3.336 123.228 119.914 -0.036 0.000 2.455 7 V HA 0.208 4.328 4.120 0.000 0.000 0.273 7 V C 0.483 176.561 176.094 -0.027 0.000 1.045 7 V CA 0.019 62.298 62.300 -0.034 0.000 0.976 7 V CB 0.820 32.636 31.823 -0.011 0.000 0.993 7 V HN 0.876 nan 8.190 nan 0.000 0.475 8 S N 4.032 119.699 115.700 -0.055 0.000 2.499 8 S HA 0.346 4.816 4.470 0.000 0.000 0.279 8 S C -0.362 174.333 174.600 0.158 0.000 1.219 8 S CA -0.909 57.294 58.200 0.004 0.000 1.062 8 S CB 0.910 63.991 63.200 -0.198 0.000 0.978 8 S HN 0.733 nan 8.310 nan 0.000 0.489 9 D N 1.210 121.702 120.400 0.153 0.000 2.382 9 D HA 0.400 5.040 4.640 0.000 0.000 0.240 9 D C 1.448 177.862 176.300 0.190 0.000 1.146 9 D CA 1.220 55.300 54.000 0.133 0.000 0.897 9 D CB 0.360 41.208 40.800 0.081 0.000 1.197 9 D HN 0.823 nan 8.370 nan 0.000 0.432 10 G N 0.440 109.292 108.800 0.087 0.000 2.212 10 G HA2 -0.289 3.671 3.960 0.000 0.000 0.266 10 G HA3 -0.289 3.671 3.960 0.000 0.000 0.266 10 G C -0.093 174.745 174.900 -0.102 0.000 0.978 10 G CA 0.337 45.421 45.100 -0.028 0.000 0.632 10 G HN 0.475 nan 8.290 nan 0.000 0.537 11 Y N -0.634 119.665 120.300 -0.002 0.000 2.377 11 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 11 Y C 1.339 177.240 175.900 0.003 0.000 1.011 11 Y CA 0.199 58.297 58.100 -0.003 0.000 1.093 11 Y CB 2.200 40.658 38.460 -0.003 0.000 1.201 11 Y HN 0.790 nan 8.280 nan 0.000 0.455 12 G N 1.069 109.963 108.800 0.157 0.000 2.278 12 G HA2 -0.202 3.759 3.960 0.000 0.000 0.210 12 G HA3 -0.202 3.759 3.960 0.000 0.000 0.210 12 G C 0.569 175.517 174.900 0.080 0.000 1.000 12 G CA -0.453 44.710 45.100 0.106 0.000 0.635 12 G HN 1.151 nan 8.290 nan 0.000 0.495 13 G N 0.327 109.164 108.800 0.061 0.000 2.630 13 G HA2 0.446 4.406 3.960 0.000 0.000 0.236 13 G HA3 0.446 4.406 3.960 0.000 0.000 0.236 13 G C 0.171 175.126 174.900 0.092 0.000 1.248 13 G CA 0.283 45.426 45.100 0.073 0.000 0.844 13 G HN 1.002 nan 8.290 nan 0.000 0.588 14 F N 0.365 120.313 119.950 -0.004 0.000 2.602 14 F HA 0.268 4.795 4.527 0.000 0.000 0.367 14 F C 0.577 176.369 175.800 -0.012 0.000 1.126 14 F CA 0.270 58.265 58.000 -0.007 0.000 1.321 14 F CB 0.552 39.546 39.000 -0.010 0.000 1.094 14 F HN 0.443 nan 8.300 nan 0.000 0.594 15 Q N 3.791 123.030 119.800 -0.935 0.000 2.359 15 Q HA 0.198 4.538 4.340 0.000 0.000 0.274 15 Q C 0.240 175.612 176.000 -1.047 0.000 1.074 15 Q CA -0.832 54.515 55.803 -0.760 0.000 0.810 15 Q CB 1.843 30.375 28.738 -0.344 0.000 1.342 15 Q HN 0.752 nan 8.270 nan 0.000 0.427 16 N N -0.660 117.631 118.700 -0.682 0.000 2.405 16 N HA -0.063 4.677 4.740 0.000 0.000 0.175 16 N C 0.668 176.052 175.510 -0.211 0.000 1.051 16 N CA 0.854 53.654 53.050 -0.417 0.000 0.899 16 N CB 0.361 38.717 38.487 -0.218 0.000 1.000 16 N HN 0.543 nan 8.380 nan 0.000 0.451 17 T N -1.823 112.617 114.554 -0.191 0.000 3.296 17 T HA 0.139 4.489 4.350 0.000 0.000 0.285 17 T C -0.318 174.319 174.700 -0.105 0.000 1.014 17 T CA -0.805 61.224 62.100 -0.118 0.000 0.920 17 T CB -0.392 68.420 68.868 -0.094 0.000 1.143 17 T HN 0.190 nan 8.240 nan 0.000 0.522 18 D N 1.673 121.998 120.400 -0.126 0.000 2.339 18 D HA 0.181 4.821 4.640 0.000 0.000 0.245 18 D C -1.575 174.693 176.300 -0.054 0.000 1.115 18 D CA -2.083 51.863 54.000 -0.090 0.000 0.917 18 D CB 0.831 41.571 40.800 -0.100 0.000 1.192 18 D HN 0.114 nan 8.370 nan 0.000 0.428 19 P HA 0.108 nan 4.420 nan 0.000 0.253 19 P C -0.517 176.776 177.300 -0.013 0.000 1.508 19 P CA -0.023 63.064 63.100 -0.021 0.000 0.883 19 P CB -0.132 31.559 31.700 -0.016 0.000 1.519 20 K N -0.892 119.501 120.400 -0.012 0.000 2.350 20 K HA 0.624 4.944 4.320 0.000 0.000 0.241 20 K C -0.219 176.382 176.600 0.002 0.000 0.994 20 K CA -0.746 55.539 56.287 -0.002 0.000 0.839 20 K CB 1.081 33.584 32.500 0.005 0.000 1.244 20 K HN -0.170 nan 8.250 nan 0.000 0.443 21 T N -1.503 113.053 114.554 0.004 0.000 2.943 21 T HA 0.374 4.724 4.350 0.000 0.000 0.284 21 T C 0.061 174.769 174.700 0.014 0.000 1.015 21 T CA -0.818 61.285 62.100 0.006 0.000 1.042 21 T CB 1.343 70.209 68.868 -0.002 0.000 1.055 21 T HN 0.502 nan 8.240 nan 0.000 0.500 22 S N 1.125 116.835 115.700 0.017 0.000 2.632 22 S HA 0.361 4.831 4.470 0.000 0.000 0.267 22 S C -0.348 174.258 174.600 0.010 0.000 1.276 22 S CA -0.859 57.355 58.200 0.022 0.000 0.998 22 S CB 0.322 63.539 63.200 0.027 0.000 0.953 22 S HN 0.757 nan 8.310 nan 0.000 0.547 23 D N 2.999 123.405 120.400 0.010 0.000 2.350 23 D HA 0.309 4.949 4.640 0.000 0.000 0.249 23 D C -1.555 174.746 176.300 0.002 0.000 1.119 23 D CA -0.944 53.058 54.000 0.004 0.000 0.886 23 D CB 0.070 40.873 40.800 0.005 0.000 1.195 23 D HN 0.286 nan 8.370 nan 0.000 0.437 24 P HA 0.106 nan 4.420 nan 0.000 0.272 24 P C -0.078 177.229 177.300 0.011 0.000 1.230 24 P CA -0.369 62.729 63.100 -0.003 0.000 0.788 24 P CB 1.496 33.182 31.700 -0.023 0.000 0.949 25 V N 0.136 120.072 119.914 0.037 0.000 3.363 25 V HA 0.127 4.247 4.120 0.000 0.000 0.270 25 V C -0.954 175.234 176.094 0.156 0.000 1.667 25 V CA 0.063 62.404 62.300 0.068 0.000 1.034 25 V CB -0.060 31.794 31.823 0.052 0.000 0.857 25 V HN 0.576 nan 8.190 nan 0.000 0.410 26 Y N 0.811 121.086 120.300 -0.042 0.000 2.535 26 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 26 Y C 0.402 176.263 175.900 -0.065 0.000 1.041 26 Y CA -0.514 57.564 58.100 -0.036 0.000 1.307 26 Y CB 0.996 39.441 38.460 -0.026 0.000 1.095 26 Y HN 0.164 nan 8.280 nan 0.000 0.534 27 G N 1.216 109.894 108.800 -0.203 0.000 2.547 27 G HA2 0.356 4.316 3.960 0.000 0.000 0.291 27 G HA3 0.356 4.316 3.960 0.000 0.000 0.291 27 G C -0.823 173.910 174.900 -0.278 0.000 1.211 27 G CA -0.481 44.440 45.100 -0.298 0.000 0.950 27 G HN 0.912 nan 8.290 nan 0.000 0.504 28 H N -3.289 115.681 119.070 -0.167 0.000 2.826 28 H HA -0.167 4.389 4.556 0.000 0.000 0.306 28 H C 0.040 175.270 175.328 -0.164 0.000 1.235 28 H CA 0.631 56.582 56.048 -0.163 0.000 1.150 28 H CB -1.709 28.032 29.762 -0.034 0.000 1.409 28 H HN 0.618 nan 8.280 nan 0.000 0.420 29 V N 0.257 120.065 119.914 -0.176 0.000 2.370 29 V HA 0.524 4.644 4.120 0.000 0.000 0.283 29 V C -0.421 175.539 176.094 -0.224 0.000 1.023 29 V CA -0.601 61.654 62.300 -0.075 0.000 0.857 29 V CB 0.581 32.416 31.823 0.021 0.000 0.985 29 V HN 0.271 nan 8.190 nan 0.000 0.443 30 Y N 5.504 125.827 120.300 0.038 0.000 2.331 30 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 30 Y C 0.781 176.695 175.900 0.023 0.000 0.976 30 Y CA -0.709 57.408 58.100 0.028 0.000 1.137 30 Y CB 1.159 39.636 38.460 0.027 0.000 1.172 30 Y HN 0.656 nan 8.280 nan 0.000 0.478 31 N N 3.930 122.699 118.700 0.114 0.000 2.467 31 N HA 0.272 5.012 4.740 0.000 0.000 0.262 31 N C -2.266 173.290 175.510 0.078 0.000 1.234 31 N CA -1.235 51.858 53.050 0.073 0.000 0.952 31 N CB 0.170 38.675 38.487 0.031 0.000 1.158 31 N HN 0.396 nan 8.380 nan 0.000 0.463 32 P HA 0.188 nan 4.420 nan 0.000 0.272 32 P C -0.808 176.518 177.300 0.044 0.000 1.223 32 P CA -0.316 62.812 63.100 0.047 0.000 0.784 32 P CB 0.422 32.143 31.700 0.036 0.000 0.923 33 A N 2.775 125.623 122.820 0.047 0.000 2.524 33 A HA 0.128 4.448 4.320 0.000 0.000 0.250 33 A C 0.731 178.348 177.584 0.056 0.000 1.078 33 A CA -0.101 51.965 52.037 0.049 0.000 0.761 33 A CB -0.330 nan 19.000 nan 0.000 1.012 33 A HN 0.681 nan 8.150 nan 0.000 0.500 34 R N 2.142 122.674 120.500 0.053 0.000 2.865 34 R HA 0.222 4.562 4.340 0.000 0.000 0.370 34 R C -0.709 175.656 176.300 0.109 0.000 1.168 34 R CA -0.302 55.844 56.100 0.075 0.000 1.058 34 R CB -0.473 29.829 30.300 0.002 0.000 1.419 34 R HN 0.453 nan 8.270 nan 0.000 0.580 35 T N 1.830 116.438 114.554 0.090 0.000 2.916 35 T HA 0.140 4.490 4.350 0.000 0.000 0.303 35 T C 1.004 175.758 174.700 0.089 0.000 1.025 35 T CA -0.036 62.110 62.100 0.076 0.000 1.142 35 T CB 0.593 69.493 68.868 0.053 0.000 0.947 35 T HN 0.469 nan 8.240 nan 0.000 0.544 36 L N 0.331 121.600 121.223 0.076 0.000 4.429 36 L HA -0.193 4.147 4.340 0.000 0.000 0.422 36 L C 0.144 177.048 176.870 0.057 0.000 1.149 36 L CA 0.134 55.006 54.840 0.054 0.000 0.972 36 L CB -1.708 40.364 42.059 0.022 0.000 2.059 36 L HN 0.723 nan 8.230 nan 0.000 0.870 37 Y N 3.871 124.181 120.300 0.016 0.000 2.544 37 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 37 Y C -0.714 175.200 175.900 0.024 0.000 1.136 37 Y CA -1.211 56.900 58.100 0.018 0.000 1.417 37 Y CB 0.628 39.098 38.460 0.017 0.000 1.229 37 Y HN 0.016 nan 8.280 nan 0.000 0.532 38 P HA 0.195 nan 4.420 nan 0.000 0.274 38 P C 0.342 177.683 177.300 0.069 0.000 1.256 38 P CA 0.514 63.556 63.100 -0.097 0.000 0.795 38 P CB 0.804 32.396 31.700 -0.180 0.000 1.038 39 G N -0.003 108.844 108.800 0.079 0.000 2.168 39 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 39 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 39 G C 0.383 175.423 174.900 0.235 0.000 0.997 39 G CA 0.488 45.670 45.100 0.137 0.000 0.708 39 G HN 0.878 nan 8.290 nan 0.000 0.520 40 R N 0.193 120.815 120.500 0.204 0.000 2.570 40 R HA 0.482 4.822 4.340 0.000 0.000 0.277 40 R C 0.269 176.729 176.300 0.266 0.000 1.039 40 R CA 0.205 56.421 56.100 0.192 0.000 1.065 40 R CB -0.116 30.251 30.300 0.112 0.000 0.964 40 R HN 0.805 nan 8.270 nan 0.000 0.428 41 F N 0.585 120.565 119.950 0.050 0.000 2.565 41 F HA 0.524 5.051 4.527 0.000 0.000 0.313 41 F C 0.049 175.877 175.800 0.046 0.000 1.091 41 F CA -0.884 57.144 58.000 0.046 0.000 0.915 41 F CB 2.265 41.296 39.000 0.050 0.000 1.208 41 F HN 0.406 nan 8.300 nan 0.000 0.453 42 T N 0.959 115.606 114.554 0.156 0.000 2.999 42 T HA 0.191 4.541 4.350 0.000 0.000 0.247 42 T C -0.342 174.418 174.700 0.101 0.000 1.012 42 T CA 0.272 62.403 62.100 0.052 0.000 1.048 42 T CB -0.200 68.700 68.868 0.053 0.000 1.020 42 T HN 0.707 nan 8.240 nan 0.000 0.478 43 N N 0.344 119.160 118.700 0.193 0.000 2.371 43 N HA 0.384 5.124 4.740 0.000 0.000 0.291 43 N C 0.664 176.335 175.510 0.268 0.000 1.053 43 N CA -0.293 52.869 53.050 0.187 0.000 0.870 43 N CB 1.263 39.827 38.487 0.129 0.000 1.503 43 N HN -0.095 nan 8.380 nan 0.000 0.485 44 L N 2.568 123.962 121.223 0.286 0.000 2.081 44 L HA -0.202 4.138 4.340 0.000 0.000 0.212 44 L C 1.677 178.706 176.870 0.265 0.000 1.080 44 L CA 1.184 56.214 54.840 0.317 0.000 0.754 44 L CB -0.367 41.861 42.059 0.282 0.000 0.893 44 L HN 0.674 nan 8.230 nan 0.000 0.433 45 L N -0.582 120.764 121.223 0.206 0.000 2.456 45 L HA -0.154 4.186 4.340 0.000 0.000 0.224 45 L C 1.870 178.811 176.870 0.119 0.000 1.148 45 L CA 0.482 55.420 54.840 0.164 0.000 0.825 45 L CB -0.536 41.611 42.059 0.146 0.000 0.937 45 L HN 0.292 nan 8.230 nan 0.000 0.450 46 D N -0.392 120.080 120.400 0.120 0.000 2.162 46 D HA -0.132 4.508 4.640 0.000 0.000 0.203 46 D C 2.228 178.551 176.300 0.038 0.000 0.967 46 D CA 1.303 55.350 54.000 0.079 0.000 0.840 46 D CB -0.006 40.851 40.800 0.094 0.000 0.972 46 D HN 0.252 nan 8.370 nan 0.000 0.482 47 V N 0.440 120.373 119.914 0.032 0.000 2.591 47 V HA 0.034 4.154 4.120 0.000 0.000 0.249 47 V C 2.053 178.093 176.094 -0.090 0.000 1.053 47 V CA 1.779 64.022 62.300 -0.095 0.000 1.068 47 V CB -0.327 31.334 31.823 -0.270 0.000 0.689 47 V HN 0.091 nan 8.190 nan 0.000 0.462 48 A N -0.404 122.459 122.820 0.072 0.000 2.015 48 A HA -0.125 4.195 4.320 0.000 0.000 0.219 48 A C 2.134 179.730 177.584 0.021 0.000 1.163 48 A CA 1.720 53.829 52.037 0.120 0.000 0.646 48 A CB -0.478 18.648 19.000 0.210 0.000 0.806 48 A HN 0.705 nan 8.150 nan 0.000 0.448 49 E N -0.699 119.509 120.200 0.014 0.000 2.122 49 E HA 0.042 4.392 4.350 0.000 0.000 0.190 49 E C 2.135 178.726 176.600 -0.014 0.000 0.977 49 E CA 0.703 57.106 56.400 0.005 0.000 0.820 49 E CB -0.090 29.622 29.700 0.019 0.000 0.770 49 E HN 0.591 nan 8.360 nan 0.000 0.462 50 A N 0.043 122.839 122.820 -0.040 0.000 2.072 50 A HA 0.003 4.323 4.320 0.000 0.000 0.216 50 A C 0.989 178.508 177.584 -0.109 0.000 1.156 50 A CA 0.236 52.234 52.037 -0.065 0.000 0.701 50 A CB 0.206 19.169 19.000 -0.061 0.000 0.816 50 A HN 0.244 nan 8.150 nan 0.000 0.458 51 C N 1.238 120.454 119.300 -0.140 0.000 2.362 51 C HA 0.516 4.976 4.460 0.000 0.000 0.309 51 C C -2.707 172.185 174.990 -0.163 0.000 1.110 51 C CA -1.609 57.300 59.018 -0.182 0.000 1.485 51 C CB 0.226 27.809 27.740 -0.263 0.000 1.949 51 C HN 0.297 nan 8.230 nan 0.000 0.419 52 P HA 0.368 nan 4.420 nan 0.000 0.275 52 P C 0.114 177.356 177.300 -0.097 0.000 1.228 52 P CA 0.382 63.406 63.100 -0.125 0.000 0.786 52 P CB 0.854 32.400 31.700 -0.256 0.000 0.927 53 T N -0.299 114.229 114.554 -0.044 0.000 2.924 53 T HA 0.609 4.959 4.350 0.000 0.000 0.291 53 T C -0.094 174.590 174.700 -0.027 0.000 1.045 53 T CA -1.013 61.068 62.100 -0.032 0.000 1.015 53 T CB 0.556 69.428 68.868 0.008 0.000 1.103 53 T HN 0.061 nan 8.240 nan 0.000 0.496 54 L N 1.696 122.899 121.223 -0.033 0.000 2.367 54 L HA 0.347 4.687 4.340 0.000 0.000 0.275 54 L C -0.006 176.797 176.870 -0.111 0.000 1.129 54 L CA -0.902 53.910 54.840 -0.047 0.000 0.839 54 L CB 0.141 42.182 42.059 -0.030 0.000 1.133 54 L HN 0.455 nan 8.230 nan 0.000 0.453 55 L N 2.429 123.548 121.223 -0.175 0.000 2.456 55 L HA 0.282 4.622 4.340 0.000 0.000 0.257 55 L C -0.079 176.455 176.870 -0.560 0.000 1.162 55 L CA 0.313 54.909 54.840 -0.406 0.000 0.808 55 L CB 0.933 42.658 42.059 -0.556 0.000 1.136 55 L HN 0.534 nan 8.230 nan 0.000 0.466 56 D N -0.150 119.820 120.400 -0.717 0.000 2.502 56 D HA 0.378 5.018 4.640 0.000 0.000 0.249 56 D C -1.439 174.401 176.300 -0.765 0.000 1.092 56 D CA -0.215 53.445 54.000 -0.566 0.000 0.839 56 D CB 0.649 41.273 40.800 -0.294 0.000 1.264 56 D HN 0.177 nan 8.370 nan 0.000 0.511 57 F N 3.335 123.217 119.950 -0.112 0.000 2.366 57 F HA 0.341 4.868 4.527 0.000 0.000 0.357 57 F C 0.438 176.184 175.800 -0.089 0.000 1.107 57 F CA -0.985 56.965 58.000 -0.084 0.000 1.208 57 F CB 0.274 39.230 39.000 -0.074 0.000 1.464 57 F HN 0.248 nan 8.300 nan 0.000 0.501 58 N N 2.123 120.840 118.700 0.027 0.000 2.738 58 N HA -0.194 4.546 4.740 0.000 0.000 0.249 58 N C 1.008 176.504 175.510 -0.024 0.000 1.047 58 N CA 1.287 54.341 53.050 0.007 0.000 0.707 58 N CB -1.020 37.491 38.487 0.040 0.000 0.937 58 N HN 1.015 nan 8.380 nan 0.000 0.545 59 G N -3.220 105.545 108.800 -0.058 0.000 2.213 59 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 59 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 59 G C -0.060 174.778 174.900 -0.104 0.000 0.992 59 G CA 0.526 45.587 45.100 -0.065 0.000 0.632 59 G HN 1.319 nan 8.290 nan 0.000 0.511 60 V N -3.099 116.717 119.914 -0.164 0.000 2.925 60 V HA 0.852 4.972 4.120 0.000 0.000 0.311 60 V C -1.709 174.235 176.094 -0.249 0.000 1.104 60 V CA -1.440 60.668 62.300 -0.321 0.000 0.954 60 V CB 2.160 33.523 31.823 -0.767 0.000 1.022 60 V HN -0.009 nan 8.190 nan 0.000 0.427 61 P HA 0.084 nan 4.420 nan 0.000 0.245 61 P C -0.330 177.148 177.300 0.298 0.000 1.212 61 P CA 0.755 63.884 63.100 0.049 0.000 0.774 61 P CB -0.366 31.385 31.700 0.086 0.000 0.999 62 Y N -2.815 117.675 120.300 0.317 0.000 2.509 62 Y HA 0.673 5.223 4.550 0.000 0.000 0.341 62 Y C -0.225 175.699 175.900 0.041 0.000 1.038 62 Y CA -2.040 56.182 58.100 0.203 0.000 1.089 62 Y CB 0.548 39.069 38.460 0.100 0.000 1.241 62 Y HN -0.404 nan 8.280 nan 0.000 0.468 63 V N 2.265 122.196 119.914 0.029 0.000 2.834 63 V HA 0.524 4.644 4.120 0.000 0.000 0.313 63 V C -0.665 175.482 176.094 0.089 0.000 1.060 63 V CA -0.475 61.700 62.300 -0.208 0.000 0.989 63 V CB 1.723 33.294 31.823 -0.420 0.000 1.041 63 V HN 0.939 nan 8.190 nan 0.000 0.459 64 Q N 0.554 120.396 119.800 0.069 0.000 2.472 64 Q HA 0.281 4.621 4.340 0.000 0.000 0.281 64 Q C 0.634 176.690 176.000 0.094 0.000 0.997 64 Q CA -0.215 55.663 55.803 0.126 0.000 0.828 64 Q CB 2.186 31.030 28.738 0.177 0.000 1.443 64 Q HN 0.797 nan 8.270 nan 0.000 0.390 65 T N 1.499 116.117 114.554 0.107 0.000 2.668 65 T HA -0.356 3.994 4.350 0.000 0.000 0.265 65 T C 0.428 175.157 174.700 0.049 0.000 1.041 65 T CA 1.949 64.094 62.100 0.075 0.000 1.160 65 T CB -0.671 68.242 68.868 0.074 0.000 0.857 65 T HN 0.814 nan 8.240 nan 0.000 0.455 66 Q N -0.869 118.965 119.800 0.056 0.000 0.373 66 Q HA -0.183 4.157 4.340 0.000 0.000 0.270 66 Q C 0.126 176.147 176.000 0.035 0.000 1.089 66 Q CA 0.588 56.420 55.803 0.047 0.000 0.291 66 Q CB -1.287 27.474 28.738 0.039 0.000 5.548 66 Q HN 0.237 nan 8.270 nan 0.000 0.300 67 S N 0.517 116.236 115.700 0.031 0.000 2.343 67 S HA 0.112 4.582 4.470 0.000 0.000 0.155 67 S C 0.285 174.894 174.600 0.016 0.000 1.261 67 S CA 0.414 58.628 58.200 0.024 0.000 2.081 67 S CB -0.461 62.754 63.200 0.024 0.000 0.460 67 S HN 0.800 nan 8.310 nan 0.000 0.370 68 N N 1.042 119.750 118.700 0.014 0.000 2.422 68 N HA 0.413 5.153 4.740 0.000 0.000 0.264 68 N C -1.352 174.162 175.510 0.007 0.000 1.063 68 N CA 0.067 53.122 53.050 0.008 0.000 0.959 68 N CB 0.605 39.096 38.487 0.007 0.000 1.087 68 N HN 0.493 nan 8.380 nan 0.000 0.483 69 S N 0.241 115.942 115.700 0.002 0.000 2.928 69 S HA 0.194 4.664 4.470 0.000 0.000 0.282 69 S C -0.228 174.368 174.600 -0.006 0.000 0.673 69 S CA -0.894 57.306 58.200 -0.001 0.000 0.701 69 S CB -0.725 62.477 63.200 0.003 0.000 0.900 69 S HN 0.917 nan 8.310 nan 0.000 0.587 70 G N 1.068 109.862 108.800 -0.010 0.000 3.717 70 G HA2 0.462 4.422 3.960 0.000 0.000 0.258 70 G HA3 0.462 4.422 3.960 0.000 0.000 0.258 70 G C -0.031 174.860 174.900 -0.016 0.000 1.088 70 G CA 0.137 45.227 45.100 -0.017 0.000 1.737 70 G HN 1.065 nan 8.290 nan 0.000 0.648 71 S N 0.092 115.786 115.700 -0.009 0.000 2.530 71 S HA 0.349 4.819 4.470 0.000 0.000 0.322 71 S C 1.052 175.653 174.600 0.002 0.000 1.085 71 S CA -0.793 57.406 58.200 -0.003 0.000 1.096 71 S CB 0.936 64.136 63.200 -0.000 0.000 0.988 71 S HN 0.398 nan 8.310 nan 0.000 0.466 72 K N 2.739 123.148 120.400 0.016 0.000 2.444 72 K HA 0.135 4.455 4.320 0.000 0.000 0.193 72 K C -0.091 176.555 176.600 0.078 0.000 1.024 72 K CA 0.191 56.496 56.287 0.031 0.000 1.077 72 K CB 0.234 32.740 32.500 0.010 0.000 0.833 72 K HN 0.429 nan 8.250 nan 0.000 0.517 73 V N 2.734 122.674 119.914 0.044 0.000 2.405 73 V HA 0.025 4.145 4.120 0.000 0.000 0.264 73 V C 1.355 177.394 176.094 -0.090 0.000 1.048 73 V CA 0.149 62.401 62.300 -0.080 0.000 0.966 73 V CB 0.709 32.472 31.823 -0.101 0.000 1.015 73 V HN 0.235 nan 8.190 nan 0.000 0.477 74 L N 3.968 125.119 121.223 -0.120 0.000 2.209 74 L HA 0.418 4.758 4.340 0.000 0.000 0.207 74 L C 0.948 177.754 176.870 -0.107 0.000 1.094 74 L CA 1.018 55.807 54.840 -0.084 0.000 0.790 74 L CB 0.051 42.079 42.059 -0.052 0.000 0.932 74 L HN 0.781 nan 8.230 nan 0.000 0.447 75 A N -1.194 121.564 122.820 -0.103 0.000 2.583 75 A HA 0.507 4.827 4.320 0.000 0.000 0.298 75 A C -1.710 175.887 177.584 0.021 0.000 1.055 75 A CA -0.691 51.381 52.037 0.057 0.000 0.714 75 A CB 1.258 20.370 19.000 0.187 0.000 1.277 75 A HN 0.046 nan 8.150 nan 0.000 0.406 76 C N 2.883 122.256 119.300 0.123 0.000 2.705 76 C HA 0.885 5.345 4.460 0.000 0.000 0.369 76 C C -1.559 173.527 174.990 0.160 0.000 1.069 76 C CA -0.883 58.118 59.018 -0.028 0.000 1.260 76 C CB -0.730 26.925 27.740 -0.141 0.000 1.764 76 C HN 1.542 nan 8.230 nan 0.000 0.469 77 F N 1.936 121.911 119.950 0.041 0.000 2.626 77 F HA 0.733 5.260 4.527 0.000 0.000 0.311 77 F C -0.497 175.298 175.800 -0.009 0.000 1.088 77 F CA -0.945 56.976 58.000 -0.132 0.000 0.949 77 F CB 0.371 39.021 39.000 -0.583 0.000 1.322 77 F HN 0.408 nan 8.300 nan 0.000 0.461 78 D N 1.901 122.365 120.400 0.105 0.000 2.455 78 D HA 0.135 4.775 4.640 0.000 0.000 0.241 78 D C -0.249 176.037 176.300 -0.024 0.000 1.138 78 D CA 0.197 54.192 54.000 -0.008 0.000 0.877 78 D CB 0.986 41.863 40.800 0.129 0.000 1.187 78 D HN 0.644 nan 8.370 nan 0.000 0.451 79 L N 2.343 123.477 121.223 -0.149 0.000 2.448 79 L HA 0.377 4.717 4.340 0.000 0.000 0.278 79 L C -0.570 176.248 176.870 -0.087 0.000 1.201 79 L CA 0.014 54.812 54.840 -0.070 0.000 1.036 79 L CB -0.766 41.276 42.059 -0.028 0.000 1.325 79 L HN 0.503 nan 8.230 nan 0.000 0.441 80 A N 2.692 125.466 122.820 -0.075 0.000 2.540 80 A HA 0.383 4.703 4.320 0.000 0.000 0.297 80 A C -0.220 177.298 177.584 -0.110 0.000 1.056 80 A CA -0.603 51.384 52.037 -0.084 0.000 0.700 80 A CB 0.631 19.671 19.000 0.067 0.000 1.280 80 A HN 0.533 nan 8.150 nan 0.000 0.398 81 F N 1.433 121.400 119.950 0.029 0.000 2.365 81 F HA 0.035 4.562 4.527 0.000 0.000 0.300 81 F C 2.317 178.106 175.800 -0.018 0.000 1.090 81 F CA 1.879 59.867 58.000 -0.020 0.000 1.408 81 F CB 0.310 39.264 39.000 -0.078 0.000 1.060 81 F HN 0.715 nan 8.300 nan 0.000 0.534 82 G N -1.983 106.908 108.800 0.152 0.000 2.985 82 G HA2 -0.112 3.848 3.960 0.000 0.000 0.209 82 G HA3 -0.112 3.848 3.960 0.000 0.000 0.209 82 G C 0.063 175.027 174.900 0.107 0.000 1.165 82 G CA -0.157 45.002 45.100 0.098 0.000 0.776 82 G HN 0.324 nan 8.290 nan 0.000 0.541 83 H N 0.716 119.813 119.070 0.045 0.000 2.707 83 H HA 0.187 4.743 4.556 0.000 0.000 0.359 83 H C 2.072 177.391 175.328 -0.016 0.000 1.113 83 H CA 0.255 56.329 56.048 0.044 0.000 1.422 83 H CB 1.005 30.821 29.762 0.090 0.000 1.443 83 H HN 0.136 nan 8.280 nan 0.000 0.591 84 K N 2.927 123.093 120.400 -0.391 0.000 2.280 84 K HA -0.175 4.145 4.320 0.000 0.000 0.202 84 K C 0.671 177.208 176.600 -0.105 0.000 1.047 84 K CA 1.479 57.636 56.287 -0.217 0.000 0.942 84 K CB 0.107 32.446 32.500 -0.268 0.000 0.739 84 K HN 0.488 nan 8.250 nan 0.000 0.457 85 N N 0.597 119.342 118.700 0.075 0.000 2.354 85 N HA -0.012 4.729 4.740 0.000 0.000 0.179 85 N C 1.397 176.716 175.510 -0.318 0.000 1.021 85 N CA 0.963 53.870 53.050 -0.238 0.000 0.887 85 N CB -0.003 38.186 38.487 -0.497 0.000 0.974 85 N HN 0.269 nan 8.380 nan 0.000 0.437 86 M N 0.698 120.207 119.600 -0.152 0.000 2.556 86 M HA 0.050 4.530 4.480 0.000 0.000 0.245 86 M C 1.765 178.034 176.300 -0.052 0.000 1.128 86 M CA 0.292 55.531 55.300 -0.101 0.000 1.069 86 M CB -0.434 32.169 32.600 0.005 0.000 1.469 86 M HN 0.174 nan 8.290 nan 0.000 0.494 87 K N 1.278 121.637 120.400 -0.068 0.000 2.144 87 K HA -0.215 4.105 4.320 0.000 0.000 0.209 87 K C 0.670 177.243 176.600 -0.045 0.000 1.047 87 K CA 1.720 57.975 56.287 -0.052 0.000 0.927 87 K CB -0.055 32.403 32.500 -0.069 0.000 0.716 87 K HN 0.271 nan 8.250 nan 0.000 0.454 88 N N 1.175 119.838 118.700 -0.062 0.000 2.238 88 N HA 0.010 4.750 4.740 0.000 0.000 0.222 88 N C -0.566 174.938 175.510 -0.011 0.000 1.133 88 N CA 0.440 53.468 53.050 -0.037 0.000 0.854 88 N CB 0.946 39.403 38.487 -0.051 0.000 1.041 88 N HN 0.411 nan 8.380 nan 0.000 0.510 89 T N -2.940 111.614 114.554 -0.000 0.000 2.913 89 T HA 0.135 4.485 4.350 0.000 0.000 0.287 89 T C 1.172 175.930 174.700 0.096 0.000 1.008 89 T CA -0.567 61.559 62.100 0.044 0.000 1.067 89 T CB 1.390 70.282 68.868 0.040 0.000 0.996 89 T HN 0.083 nan 8.240 nan 0.000 0.513 90 Y N 1.944 122.236 120.300 -0.012 0.000 2.274 90 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 90 Y C 2.292 178.199 175.900 0.012 0.000 1.145 90 Y CA 1.475 59.573 58.100 -0.003 0.000 1.203 90 Y CB -0.310 38.139 38.460 -0.019 0.000 0.984 90 Y HN 0.527 nan 8.280 nan 0.000 0.533 91 M N -1.115 118.552 119.600 0.112 0.000 2.086 91 M HA -0.207 4.273 4.480 0.000 0.000 0.261 91 M C 2.272 178.519 176.300 -0.089 0.000 1.067 91 M CA 1.597 56.912 55.300 0.025 0.000 1.116 91 M CB -1.213 31.451 32.600 0.106 0.000 1.348 91 M HN 0.157 nan 8.290 nan 0.000 0.407 92 S N 0.345 116.059 115.700 0.024 0.000 2.406 92 S HA -0.008 4.462 4.470 0.000 0.000 0.228 92 S C 1.991 176.508 174.600 -0.138 0.000 1.020 92 S CA 1.052 59.239 58.200 -0.022 0.000 0.965 92 S CB -0.562 62.693 63.200 0.091 0.000 0.798 92 S HN 0.659 nan 8.310 nan 0.000 0.488 93 G N 2.034 110.767 108.800 -0.110 0.000 2.459 93 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 93 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 93 G C 1.296 176.110 174.900 -0.143 0.000 1.183 93 G CA 0.673 45.701 45.100 -0.120 0.000 0.776 93 G HN 0.442 nan 8.290 nan 0.000 0.552 94 L N 0.675 121.773 121.223 -0.207 0.000 2.093 94 L HA 0.001 4.341 4.340 0.000 0.000 0.208 94 L C 3.372 180.107 176.870 -0.225 0.000 1.085 94 L CA 0.874 55.646 54.840 -0.114 0.000 0.755 94 L CB -0.440 41.547 42.059 -0.120 0.000 0.904 94 L HN 0.304 nan 8.230 nan 0.000 0.435 95 A N 0.494 123.069 122.820 -0.408 0.000 2.070 95 A HA -0.232 4.088 4.320 0.000 0.000 0.220 95 A C 2.253 179.554 177.584 -0.473 0.000 1.159 95 A CA 1.547 53.237 52.037 -0.578 0.000 0.656 95 A CB -0.568 17.950 19.000 -0.803 0.000 0.800 95 A HN 0.667 nan 8.150 nan 0.000 0.453 96 Q N -1.907 117.592 119.800 -0.501 0.000 2.437 96 Q HA -0.141 4.199 4.340 0.000 0.000 0.210 96 Q C 0.628 176.262 176.000 -0.610 0.000 0.972 96 Q CA 1.337 56.809 55.803 -0.550 0.000 0.903 96 Q CB -0.423 27.972 28.738 -0.571 0.000 0.967 96 Q HN 0.725 nan 8.270 nan 0.000 0.486 97 Y N -0.532 119.549 120.300 -0.366 0.000 2.485 97 Y HA 0.358 4.908 4.550 0.000 0.000 0.260 97 Y C -0.355 174.910 175.900 -1.057 0.000 1.173 97 Y CA -0.515 57.201 58.100 -0.640 0.000 1.252 97 Y CB 0.530 38.522 38.460 -0.779 0.000 1.123 97 Y HN -0.022 nan 8.280 nan 0.000 0.524 98 F N -1.879 117.969 119.950 -0.170 0.000 2.576 98 F HA 0.600 5.127 4.527 0.000 0.000 0.313 98 F C 0.825 176.644 175.800 0.032 0.000 1.078 98 F CA -1.079 56.852 58.000 -0.116 0.000 0.921 98 F CB 1.589 40.397 39.000 -0.319 0.000 1.232 98 F HN -0.203 nan 8.300 nan 0.000 0.459 99 A N 1.287 124.254 122.820 0.245 0.000 1.984 99 A HA 0.193 4.513 4.320 0.000 0.000 0.214 99 A C 0.324 178.114 177.584 0.343 0.000 1.173 99 A CA 0.888 53.057 52.037 0.220 0.000 0.673 99 A CB -0.058 18.993 19.000 0.086 0.000 0.830 99 A HN 0.775 nan 8.150 nan 0.000 0.453 100 Q N -2.227 117.816 119.800 0.405 0.000 2.495 100 Q HA 0.615 4.955 4.340 0.000 0.000 0.287 100 Q C -1.376 174.977 176.000 0.589 0.000 1.078 100 Q CA -0.902 55.197 55.803 0.492 0.000 0.793 100 Q CB 2.183 31.104 28.738 0.305 0.000 1.459 100 Q HN 0.546 nan 8.270 nan 0.000 0.422 101 Y N -2.287 118.249 120.300 0.393 0.000 2.705 101 Y HA 0.863 5.413 4.550 0.000 0.000 0.332 101 Y C -1.240 174.639 175.900 -0.034 0.000 1.221 101 Y CA -0.947 57.238 58.100 0.142 0.000 1.059 101 Y CB 1.732 40.272 38.460 0.132 0.000 1.298 101 Y HN 0.619 nan 8.280 nan 0.000 0.459 102 S N 0.300 115.599 115.700 -0.670 0.000 2.588 102 S HA 0.818 5.288 4.470 0.000 0.000 0.269 102 S C -0.601 173.474 174.600 -0.875 0.000 1.157 102 S CA 0.178 57.701 58.200 -1.129 0.000 0.824 102 S CB 1.151 63.537 63.200 -1.356 0.000 1.126 102 S HN 2.428 nan 8.310 nan 0.000 0.464 103 G N 1.135 109.480 108.800 -0.757 0.000 2.408 103 G HA2 0.157 4.117 3.960 0.000 0.000 0.682 103 G HA3 0.157 4.117 3.960 0.000 0.000 0.682 103 G C -0.478 174.518 174.900 0.161 0.000 1.303 103 G CA -0.172 44.766 45.100 -0.269 0.000 0.966 103 G HN 0.921 nan 8.290 nan 0.000 0.560 104 T N -0.438 114.226 114.554 0.184 0.000 2.902 104 T HA 0.749 5.099 4.350 0.000 0.000 0.280 104 T C 0.204 175.034 174.700 0.218 0.000 0.992 104 T CA -0.262 61.940 62.100 0.170 0.000 1.015 104 T CB 0.513 69.411 68.868 0.050 0.000 1.044 104 T HN 0.632 nan 8.240 nan 0.000 0.520 105 L N 2.620 123.895 121.223 0.086 0.000 2.371 105 L HA 0.580 4.920 4.340 0.000 0.000 0.262 105 L C -0.805 176.042 176.870 -0.038 0.000 1.006 105 L CA -1.181 53.668 54.840 0.016 0.000 0.818 105 L CB 2.323 44.393 42.059 0.020 0.000 1.354 105 L HN 0.524 nan 8.230 nan 0.000 0.415 106 N N 2.193 120.853 118.700 -0.067 0.000 2.354 106 N HA 0.525 5.265 4.740 0.000 0.000 0.287 106 N C -1.415 173.957 175.510 -0.229 0.000 1.016 106 N CA -0.496 52.443 53.050 -0.185 0.000 0.871 106 N CB 2.301 40.632 38.487 -0.260 0.000 1.299 106 N HN 0.189 nan 8.380 nan 0.000 0.482 107 L N 3.077 124.181 121.223 -0.199 0.000 2.307 107 L HA 0.411 4.751 4.340 0.000 0.000 0.284 107 L C -0.178 176.416 176.870 -0.461 0.000 1.023 107 L CA -0.492 54.244 54.840 -0.174 0.000 0.810 107 L CB 0.447 42.592 42.059 0.144 0.000 1.231 107 L HN 0.512 nan 8.230 nan 0.000 0.423 108 H N 4.495 123.348 119.070 -0.361 0.000 2.495 108 H HA 0.433 4.989 4.556 0.000 0.000 0.348 108 H C -1.280 173.756 175.328 -0.487 0.000 1.113 108 H CA -0.403 55.474 56.048 -0.286 0.000 1.195 108 H CB 1.696 31.378 29.762 -0.133 0.000 1.521 108 H HN 0.308 nan 8.280 nan 0.000 0.509 109 F N 2.348 122.423 119.950 0.208 0.000 2.445 109 F HA 0.295 4.822 4.527 0.000 0.000 0.348 109 F C 0.258 176.199 175.800 0.235 0.000 1.125 109 F CA -0.646 57.495 58.000 0.236 0.000 0.983 109 F CB 1.644 40.835 39.000 0.318 0.000 1.198 109 F HN 0.268 nan 8.300 nan 0.000 0.436 110 M N 5.079 124.877 119.600 0.330 0.000 2.101 110 M HA 0.388 4.868 4.480 0.000 0.000 0.340 110 M C -1.511 174.962 176.300 0.287 0.000 1.057 110 M CA -0.815 54.649 55.300 0.273 0.000 0.984 110 M CB 0.922 33.621 32.600 0.164 0.000 1.560 110 M HN 0.635 nan 8.290 nan 0.000 0.435 111 Y N 3.354 123.771 120.300 0.196 0.000 2.319 111 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 111 Y C 0.542 176.511 175.900 0.115 0.000 1.133 111 Y CA 0.829 59.026 58.100 0.162 0.000 1.265 111 Y CB 1.356 39.944 38.460 0.212 0.000 1.218 111 Y HN 0.770 nan 8.280 nan 0.000 0.508 112 T N 4.434 118.663 114.554 -0.541 0.000 3.044 112 T HA 0.244 4.594 4.350 0.000 0.000 0.260 112 T C 0.521 174.910 174.700 -0.518 0.000 1.019 112 T CA 0.351 62.206 62.100 -0.408 0.000 0.921 112 T CB -0.463 68.241 68.868 -0.273 0.000 1.053 112 T HN 0.895 nan 8.240 nan 0.000 0.533 113 G N 3.083 111.260 108.800 -1.038 0.000 2.606 113 G HA2 0.464 4.424 3.960 0.000 0.000 0.252 113 G HA3 0.464 4.424 3.960 0.000 0.000 0.252 113 G C -2.238 172.618 174.900 -0.073 0.000 1.206 113 G CA -0.860 43.963 45.100 -0.463 0.000 0.861 113 G HN 0.152 nan 8.290 nan 0.000 0.561 114 P HA 0.088 nan 4.420 nan 0.000 0.272 114 P C 0.934 178.303 177.300 0.115 0.000 1.240 114 P CA -0.215 62.906 63.100 0.035 0.000 0.791 114 P CB 0.855 32.551 31.700 -0.006 0.000 0.978 115 T N 0.401 115.009 114.554 0.090 0.000 2.721 115 T HA -0.155 4.195 4.350 0.000 0.000 0.268 115 T C 1.470 176.239 174.700 0.115 0.000 1.038 115 T CA 2.029 64.192 62.100 0.104 0.000 1.145 115 T CB -0.753 68.157 68.868 0.070 0.000 0.858 115 T HN 0.627 nan 8.240 nan 0.000 0.459 116 N N 0.467 119.235 118.700 0.113 0.000 2.336 116 N HA -0.005 4.735 4.740 0.000 0.000 0.189 116 N C 0.209 175.862 175.510 0.239 0.000 1.113 116 N CA -0.007 53.129 53.050 0.143 0.000 0.858 116 N CB -0.413 38.154 38.487 0.133 0.000 0.970 116 N HN 0.233 nan 8.380 nan 0.000 0.471 117 N N 1.453 120.309 118.700 0.259 0.000 2.426 117 N HA 0.166 4.906 4.740 0.000 0.000 0.257 117 N C -1.207 174.437 175.510 0.223 0.000 1.002 117 N CA -0.127 53.149 53.050 0.377 0.000 0.942 117 N CB 0.815 39.527 38.487 0.375 0.000 1.112 117 N HN 0.099 nan 8.380 nan 0.000 0.499 118 K N 1.815 122.253 120.400 0.064 0.000 2.259 118 K HA 0.861 5.181 4.320 0.000 0.000 0.249 118 K C -0.959 175.535 176.600 -0.178 0.000 0.942 118 K CA -1.013 55.225 56.287 -0.081 0.000 0.816 118 K CB 1.950 34.393 32.500 -0.095 0.000 1.155 118 K HN 0.563 nan 8.250 nan 0.000 0.428 119 A N 1.666 124.289 122.820 -0.330 0.000 2.583 119 A HA 0.706 5.026 4.320 0.000 0.000 0.289 119 A C -1.707 175.508 177.584 -0.616 0.000 1.151 119 A CA -0.721 51.017 52.037 -0.498 0.000 0.695 119 A CB 1.834 20.460 19.000 -0.624 0.000 1.290 119 A HN 0.635 nan 8.150 nan 0.000 0.419 120 K N 0.434 120.332 120.400 -0.837 0.000 2.553 120 K HA 0.627 4.947 4.320 0.000 0.000 0.250 120 K C -2.130 173.881 176.600 -0.982 0.000 0.953 120 K CA -0.350 55.500 56.287 -0.728 0.000 0.800 120 K CB 1.123 33.353 32.500 -0.450 0.000 1.243 120 K HN 0.669 nan 8.250 nan 0.000 0.435 121 Y N 2.415 122.164 120.300 -0.920 0.000 2.659 121 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 121 Y C 0.015 175.360 175.900 -0.925 0.000 1.064 121 Y CA -1.123 56.353 58.100 -1.039 0.000 1.141 121 Y CB 2.179 39.648 38.460 -1.651 0.000 1.316 121 Y HN 0.526 nan 8.280 nan 0.000 0.509 122 M N 1.632 120.981 119.600 -0.418 0.000 2.414 122 M HA 0.684 5.164 4.480 0.000 0.000 0.287 122 M C -2.573 173.755 176.300 0.047 0.000 1.181 122 M CA -0.712 54.515 55.300 -0.122 0.000 0.933 122 M CB 2.232 34.746 32.600 -0.142 0.000 1.732 122 M HN 0.559 nan 8.290 nan 0.000 0.486 123 V N 3.418 123.382 119.914 0.085 0.000 2.760 123 V HA 1.023 5.143 4.120 0.000 0.000 0.309 123 V C -1.569 174.495 176.094 -0.051 0.000 1.077 123 V CA 0.198 62.456 62.300 -0.071 0.000 0.910 123 V CB 1.792 33.381 31.823 -0.390 0.000 1.008 123 V HN 1.182 nan 8.190 nan 0.000 0.424 124 A N 5.152 128.042 122.820 0.117 0.000 2.454 124 A HA 0.810 5.130 4.320 0.000 0.000 0.302 124 A C -1.862 175.927 177.584 0.341 0.000 1.079 124 A CA -0.623 51.600 52.037 0.310 0.000 0.731 124 A CB 1.721 20.890 19.000 0.282 0.000 1.299 124 A HN 1.507 nan 8.150 nan 0.000 0.413 125 Y N 1.792 122.298 120.300 0.343 0.000 2.353 125 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 125 Y C -0.945 175.008 175.900 0.088 0.000 0.972 125 Y CA -1.002 57.189 58.100 0.153 0.000 1.157 125 Y CB 0.606 39.044 38.460 -0.037 0.000 1.157 125 Y HN 0.462 nan 8.280 nan 0.000 0.495 126 I N 10.165 130.428 120.570 -0.511 0.000 2.304 126 I HA 0.323 4.493 4.170 0.000 0.000 0.291 126 I C -2.067 173.669 176.117 -0.634 0.000 1.018 126 I CA -2.103 58.987 61.300 -0.350 0.000 1.260 126 I CB 0.979 38.995 38.000 0.026 0.000 1.390 126 I HN 0.518 nan 8.210 nan 0.000 0.475 127 P HA 0.191 nan 4.420 nan 0.000 0.274 127 P C -2.621 174.639 177.300 -0.067 0.000 1.237 127 P CA -1.597 61.244 63.100 -0.432 0.000 0.793 127 P CB -0.126 31.419 31.700 -0.258 0.000 0.977 128 P HA -0.062 nan 4.420 nan 0.000 0.268 128 P C 0.972 178.345 177.300 0.120 0.000 1.208 128 P CA 1.073 64.151 63.100 -0.036 0.000 0.777 128 P CB -0.175 31.464 31.700 -0.102 0.000 0.875 129 G N 1.120 110.055 108.800 0.225 0.000 2.184 129 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 129 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 129 G C 0.349 175.358 174.900 0.181 0.000 0.975 129 G CA 0.442 45.648 45.100 0.178 0.000 0.642 129 G HN 0.667 nan 8.290 nan 0.000 0.536 130 T N 0.766 115.450 114.554 0.217 0.000 2.916 130 T HA 0.321 4.671 4.350 0.000 0.000 0.303 130 T C 1.087 175.851 174.700 0.107 0.000 1.025 130 T CA 0.371 62.539 62.100 0.114 0.000 1.142 130 T CB 1.017 69.922 68.868 0.063 0.000 0.947 130 T HN 0.396 nan 8.240 nan 0.000 0.544 131 H N 3.983 123.036 119.070 -0.028 0.000 2.914 131 H HA 0.100 4.656 4.556 0.000 0.000 0.195 131 H C -1.617 173.646 175.328 -0.109 0.000 1.453 131 H CA -1.040 54.976 56.048 -0.053 0.000 1.455 131 H CB -0.533 29.212 29.762 -0.028 0.000 1.657 131 H HN 0.312 nan 8.280 nan 0.000 0.793 132 P HA -0.064 nan 4.420 nan 0.000 0.251 132 P C -0.599 176.477 177.300 -0.373 0.000 1.154 132 P CA 0.623 63.336 63.100 -0.646 0.000 0.805 132 P CB -0.324 31.125 31.700 -0.418 0.000 0.759 133 L N 6.218 127.201 121.223 -0.400 0.000 2.559 133 L HA 0.059 4.399 4.340 0.000 0.000 0.274 133 L C -1.252 175.490 176.870 -0.213 0.000 1.205 133 L CA -1.552 53.068 54.840 -0.367 0.000 0.907 133 L CB -0.566 41.174 42.059 -0.532 0.000 1.153 133 L HN 0.251 nan 8.230 nan 0.000 0.490 134 P HA -0.011 nan 4.420 nan 0.000 0.264 134 P C -0.350 176.955 177.300 0.009 0.000 1.183 134 P CA 0.170 63.225 63.100 -0.075 0.000 0.763 134 P CB 0.773 32.425 31.700 -0.079 0.000 0.807 135 E N 0.167 120.360 120.200 -0.012 0.000 2.526 135 E HA 0.064 4.414 4.350 0.000 0.000 0.208 135 E C 0.319 176.943 176.600 0.041 0.000 0.997 135 E CA 0.118 56.557 56.400 0.065 0.000 0.961 135 E CB 0.598 30.297 29.700 -0.001 0.000 1.030 135 E HN 0.583 nan 8.360 nan 0.000 0.483 136 T N -2.589 111.899 114.554 -0.110 0.000 2.887 136 T HA 0.295 4.645 4.350 0.000 0.000 0.288 136 T C -2.470 171.971 174.700 -0.432 0.000 1.021 136 T CA -2.382 59.599 62.100 -0.198 0.000 1.000 136 T CB 2.313 71.093 68.868 -0.146 0.000 1.034 136 T HN -0.368 nan 8.240 nan 0.000 0.467 137 P HA -0.120 nan 4.420 nan 0.000 0.215 137 P C 1.215 178.229 177.300 -0.477 0.000 1.157 137 P CA 1.233 63.990 63.100 -0.572 0.000 0.874 137 P CB 0.087 31.560 31.700 -0.380 0.000 0.790 138 E N -1.481 118.518 120.200 -0.334 0.000 2.070 138 E HA -0.201 4.149 4.350 0.000 0.000 0.197 138 E C 1.977 178.392 176.600 -0.310 0.000 1.004 138 E CA 1.465 57.697 56.400 -0.280 0.000 0.805 138 E CB -0.694 28.904 29.700 -0.171 0.000 0.744 138 E HN 0.166 nan 8.360 nan 0.000 0.451 139 M N -0.461 118.997 119.600 -0.237 0.000 2.193 139 M HA 0.104 4.584 4.480 0.000 0.000 0.265 139 M C 2.238 178.427 176.300 -0.185 0.000 1.071 139 M CA 1.233 56.466 55.300 -0.111 0.000 1.140 139 M CB -0.875 31.681 32.600 -0.075 0.000 1.369 139 M HN 0.182 nan 8.290 nan 0.000 0.423 140 A N 0.252 122.866 122.820 -0.345 0.000 2.121 140 A HA -0.094 4.226 4.320 0.000 0.000 0.218 140 A C 2.227 179.587 177.584 -0.374 0.000 1.154 140 A CA 1.782 53.605 52.037 -0.356 0.000 0.679 140 A CB -0.865 17.720 19.000 -0.691 0.000 0.795 140 A HN 0.619 nan 8.150 nan 0.000 0.458 141 S N -0.649 114.718 115.700 -0.555 0.000 2.507 141 S HA -0.155 4.315 4.470 0.000 0.000 0.235 141 S C 1.320 175.754 174.600 -0.277 0.000 0.988 141 S CA 0.999 58.813 58.200 -0.643 0.000 0.944 141 S CB -0.763 62.073 63.200 -0.607 0.000 0.762 141 S HN 0.698 nan 8.310 nan 0.000 0.526 142 H N -0.077 118.989 119.070 -0.007 0.000 2.547 142 H HA 0.360 4.917 4.556 0.000 0.000 0.266 142 H C 0.467 175.863 175.328 0.113 0.000 0.988 142 H CA -0.292 55.791 56.048 0.058 0.000 1.147 142 H CB -0.523 29.244 29.762 0.009 0.000 1.365 142 H HN 0.443 nan 8.280 nan 0.000 0.589 143 C N -0.430 119.009 119.300 0.231 0.000 2.531 143 C HA 0.236 4.696 4.460 0.000 0.000 0.369 143 C C 0.529 175.758 174.990 0.399 0.000 1.258 143 C CA -1.192 57.982 59.018 0.259 0.000 1.876 143 C CB 1.007 28.861 27.740 0.191 0.000 2.256 143 C HN 0.528 nan 8.230 nan 0.000 0.510 144 Y N 3.747 124.188 120.300 0.235 0.000 2.729 144 Y HA 0.272 4.822 4.550 0.000 0.000 0.331 144 Y C 0.724 176.849 175.900 0.374 0.000 1.208 144 Y CA 0.811 59.065 58.100 0.257 0.000 1.521 144 Y CB -0.130 38.507 38.460 0.295 0.000 1.233 144 Y HN 0.842 nan 8.280 nan 0.000 0.539 145 H N 3.802 123.050 119.070 0.297 0.000 2.960 145 H HA 0.839 5.395 4.556 0.000 0.000 0.323 145 H C -2.101 173.381 175.328 0.257 0.000 1.326 145 H CA -1.099 55.143 56.048 0.322 0.000 1.124 145 H CB 1.379 31.234 29.762 0.155 0.000 1.853 145 H HN 0.707 nan 8.280 nan 0.000 0.536 146 A N 1.263 124.359 122.820 0.461 0.000 2.427 146 A HA 0.403 4.723 4.320 0.000 0.000 0.298 146 A C -0.946 176.852 177.584 0.356 0.000 1.036 146 A CA -0.673 51.601 52.037 0.395 0.000 0.701 146 A CB 2.065 21.438 19.000 0.622 0.000 1.250 146 A HN 0.754 nan 8.150 nan 0.000 0.412 147 E N 1.873 122.227 120.200 0.257 0.000 2.212 147 E HA 0.682 5.032 4.350 0.000 0.000 0.268 147 E C -1.357 175.306 176.600 0.105 0.000 0.902 147 E CA -0.623 55.848 56.400 0.118 0.000 0.779 147 E CB 1.502 31.232 29.700 0.050 0.000 1.172 147 E HN 0.798 nan 8.360 nan 0.000 0.409 148 W N 3.185 124.290 121.300 -0.326 0.000 3.213 148 W HA 0.463 5.124 4.660 0.000 0.000 0.318 148 W C -1.906 174.500 176.519 -0.189 0.000 1.248 148 W CA -0.749 56.394 57.345 -0.337 0.000 1.187 148 W CB 0.524 29.551 29.460 -0.722 0.000 1.403 148 W HN 0.435 nan 8.180 nan 0.000 0.556 149 D N 0.157 120.548 120.400 -0.015 0.000 2.450 149 D HA 0.565 5.205 4.640 0.000 0.000 0.238 149 D C 0.049 176.357 176.300 0.013 0.000 1.020 149 D CA -0.598 53.315 54.000 -0.144 0.000 1.010 149 D CB 1.254 41.959 40.800 -0.158 0.000 1.342 149 D HN 0.522 nan 8.370 nan 0.000 0.530 150 T N -2.807 111.681 114.554 -0.109 0.000 2.860 150 T HA 0.604 4.954 4.350 0.000 0.000 0.299 150 T C 0.743 175.443 174.700 0.000 0.000 1.045 150 T CA 0.069 62.116 62.100 -0.089 0.000 1.071 150 T CB 0.952 69.601 68.868 -0.365 0.000 0.985 150 T HN 0.952 nan 8.240 nan 0.000 0.537 151 G N 0.473 109.311 108.800 0.062 0.000 2.392 151 G HA2 0.296 4.256 3.960 0.000 0.000 0.260 151 G HA3 0.296 4.256 3.960 0.000 0.000 0.260 151 G C 0.127 175.091 174.900 0.107 0.000 1.226 151 G CA -0.231 44.913 45.100 0.074 0.000 0.913 151 G HN 0.719 nan 8.290 nan 0.000 0.483 152 L N 0.633 121.912 121.223 0.093 0.000 2.013 152 L HA 0.024 4.364 4.340 0.000 0.000 0.212 152 L C 0.845 177.783 176.870 0.113 0.000 1.073 152 L CA 1.637 56.533 54.840 0.093 0.000 0.753 152 L CB -0.980 41.123 42.059 0.074 0.000 0.890 152 L HN 0.532 nan 8.230 nan 0.000 0.432 153 N N -0.521 118.255 118.700 0.128 0.000 2.422 153 N HA 0.014 4.754 4.740 0.000 0.000 0.264 153 N C 1.245 176.873 175.510 0.196 0.000 1.063 153 N CA 0.287 53.423 53.050 0.144 0.000 0.959 153 N CB 1.090 39.661 38.487 0.140 0.000 1.087 153 N HN 0.150 nan 8.380 nan 0.000 0.483 154 S N 0.854 116.673 115.700 0.198 0.000 2.436 154 S HA -0.045 4.425 4.470 0.000 0.000 0.228 154 S C 0.803 175.582 174.600 0.298 0.000 1.014 154 S CA 0.457 58.816 58.200 0.265 0.000 0.950 154 S CB 0.125 63.456 63.200 0.217 0.000 0.784 154 S HN 0.406 nan 8.310 nan 0.000 0.504 155 T N 2.111 116.803 114.554 0.230 0.000 2.867 155 T HA 0.628 4.978 4.350 0.000 0.000 0.282 155 T C -1.260 173.565 174.700 0.208 0.000 1.000 155 T CA -0.445 61.790 62.100 0.225 0.000 1.042 155 T CB 1.221 70.178 68.868 0.148 0.000 0.973 155 T HN 0.311 nan 8.240 nan 0.000 0.465 156 F N 1.567 121.507 119.950 -0.018 0.000 2.556 156 F HA 0.573 5.100 4.527 0.000 0.000 0.314 156 F C -0.645 175.095 175.800 -0.101 0.000 1.106 156 F CA -0.448 57.393 58.000 -0.265 0.000 0.911 156 F CB 1.906 40.263 39.000 -1.072 0.000 1.190 156 F HN 0.465 nan 8.300 nan 0.000 0.448 157 T N 6.608 120.578 114.554 -0.973 0.000 2.807 157 T HA 0.455 4.805 4.350 0.000 0.000 0.279 157 T C -1.542 172.720 174.700 -0.731 0.000 0.993 157 T CA -0.319 61.403 62.100 -0.629 0.000 0.970 157 T CB 1.018 69.658 68.868 -0.381 0.000 0.950 157 T HN 0.482 nan 8.240 nan 0.000 0.441 158 F N 1.875 121.583 119.950 -0.404 0.000 2.522 158 F HA 0.585 5.113 4.527 0.000 0.000 0.324 158 F C -0.224 175.551 175.800 -0.041 0.000 1.077 158 F CA -0.520 57.424 58.000 -0.093 0.000 0.944 158 F CB 1.752 40.932 39.000 0.299 0.000 1.175 158 F HN 0.389 nan 8.300 nan 0.000 0.468 159 T N 5.173 119.273 114.554 -0.758 0.000 2.770 159 T HA 0.376 4.726 4.350 0.000 0.000 0.297 159 T C -0.718 173.602 174.700 -0.633 0.000 0.997 159 T CA -0.482 61.318 62.100 -0.501 0.000 0.949 159 T CB 0.937 69.650 68.868 -0.259 0.000 0.941 159 T HN 0.355 nan 8.240 nan 0.000 0.457 160 V N 8.200 127.933 119.914 -0.301 0.000 2.408 160 V HA 0.255 4.375 4.120 0.000 0.000 0.267 160 V C -1.552 174.411 176.094 -0.218 0.000 1.047 160 V CA -1.647 60.542 62.300 -0.185 0.000 0.937 160 V CB 0.338 32.181 31.823 0.034 0.000 0.999 160 V HN 0.682 nan 8.190 nan 0.000 0.472 161 P HA 0.152 nan 4.420 nan 0.000 0.279 161 P C -1.351 175.889 177.300 -0.101 0.000 1.282 161 P CA -0.444 62.537 63.100 -0.198 0.000 0.788 161 P CB 0.920 32.529 31.700 -0.152 0.000 1.139 162 Y N 0.523 120.772 120.300 -0.084 0.000 2.345 162 Y HA 0.538 5.089 4.550 0.000 0.000 0.331 162 Y C -1.501 174.397 175.900 -0.003 0.000 0.959 162 Y CA -0.643 57.427 58.100 -0.050 0.000 1.204 162 Y CB 0.409 38.791 38.460 -0.130 0.000 1.135 162 Y HN 0.055 nan 8.280 nan 0.000 0.477 163 F N 3.408 122.912 119.950 -0.743 0.000 2.556 163 F HA 0.747 5.274 4.527 0.000 0.000 0.314 163 F C -0.086 175.365 175.800 -0.581 0.000 1.106 163 F CA -0.895 56.812 58.000 -0.489 0.000 0.911 163 F CB 2.149 41.028 39.000 -0.202 0.000 1.190 163 F HN 0.385 nan 8.300 nan 0.000 0.448 164 S N -0.126 115.431 115.700 -0.237 0.000 2.627 164 S HA 0.638 5.108 4.470 0.000 0.000 0.268 164 S C 0.252 174.801 174.600 -0.086 0.000 1.130 164 S CA 0.062 58.138 58.200 -0.207 0.000 0.819 164 S CB 1.096 64.061 63.200 -0.390 0.000 1.100 164 S HN 0.758 nan 8.310 nan 0.000 0.465 165 A N 0.895 123.684 122.820 -0.050 0.000 1.929 165 A HA 0.603 4.923 4.320 0.000 0.000 0.216 165 A C 1.061 178.637 177.584 -0.013 0.000 1.176 165 A CA 1.463 53.487 52.037 -0.022 0.000 0.628 165 A CB -0.794 18.196 19.000 -0.016 0.000 0.816 165 A HN 1.226 nan 8.150 nan 0.000 0.444 166 A N -0.637 122.178 122.820 -0.009 0.000 2.269 166 A HA 0.509 4.829 4.320 0.000 0.000 0.319 166 A C 0.240 177.864 177.584 0.067 0.000 1.110 166 A CA -0.128 51.921 52.037 0.021 0.000 0.847 166 A CB 0.426 19.433 19.000 0.012 0.000 1.161 166 A HN 0.152 nan 8.150 nan 0.000 0.497 167 D N -0.919 119.493 120.400 0.021 0.000 2.224 167 D HA 0.055 4.695 4.640 0.000 0.000 0.205 167 D C -0.520 175.489 176.300 -0.485 0.000 0.965 167 D CA 1.823 55.728 54.000 -0.158 0.000 0.852 167 D CB -0.079 40.628 40.800 -0.155 0.000 0.947 167 D HN 0.514 nan 8.370 nan 0.000 0.494 168 Y N -0.946 119.310 120.300 -0.073 0.000 2.536 168 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 168 Y C 0.026 175.869 175.900 -0.095 0.000 1.000 168 Y CA -1.268 56.733 58.100 -0.165 0.000 1.051 168 Y CB 1.954 40.347 38.460 -0.112 0.000 1.259 168 Y HN -0.243 nan 8.280 nan 0.000 0.468 169 A N 1.221 124.021 122.820 -0.033 0.000 2.387 169 A HA 0.720 5.040 4.320 0.000 0.000 0.303 169 A C -1.845 175.908 177.584 0.283 0.000 1.145 169 A CA -0.734 51.302 52.037 -0.002 0.000 0.801 169 A CB 0.861 19.838 19.000 -0.038 0.000 1.342 169 A HN 0.779 nan 8.150 nan 0.000 0.440 170 Y N 0.207 120.693 120.300 0.311 0.000 2.310 170 Y HA 0.243 4.793 4.550 0.000 0.000 0.326 170 Y C 1.924 178.146 175.900 0.537 0.000 1.151 170 Y CA -0.150 58.179 58.100 0.382 0.000 1.195 170 Y CB 1.723 40.355 38.460 0.286 0.000 1.210 170 Y HN 0.864 nan 8.280 nan 0.000 0.483 171 T N -1.259 113.691 114.554 0.659 0.000 2.985 171 T HA -0.050 4.300 4.350 0.000 0.000 0.266 171 T C 0.034 174.854 174.700 0.201 0.000 1.076 171 T CA 0.827 63.212 62.100 0.475 0.000 1.135 171 T CB -0.208 68.795 68.868 0.226 0.000 0.890 171 T HN 0.372 nan 8.240 nan 0.000 0.480 172 Y N 1.376 121.837 120.300 0.268 0.000 2.432 172 Y HA 0.635 5.185 4.550 0.000 0.000 0.322 172 Y C 0.413 176.431 175.900 0.197 0.000 1.246 172 Y CA -1.392 56.809 58.100 0.169 0.000 1.268 172 Y CB 1.076 39.567 38.460 0.051 0.000 1.276 172 Y HN 0.173 nan 8.280 nan 0.000 0.499 173 A N 1.753 124.772 122.820 0.332 0.000 2.271 173 A HA 0.357 4.677 4.320 0.000 0.000 0.317 173 A C -0.917 176.781 177.584 0.190 0.000 1.245 173 A CA -0.694 51.487 52.037 0.241 0.000 0.857 173 A CB 0.337 19.448 19.000 0.186 0.000 1.175 173 A HN 0.712 nan 8.150 nan 0.000 0.512 174 D N 1.247 121.753 120.400 0.176 0.000 2.400 174 D HA 0.043 4.683 4.640 0.000 0.000 0.238 174 D C 1.180 177.538 176.300 0.097 0.000 1.157 174 D CA 0.048 54.122 54.000 0.122 0.000 0.889 174 D CB 0.786 41.665 40.800 0.133 0.000 1.199 174 D HN 0.537 nan 8.370 nan 0.000 0.436 175 E N 1.248 121.488 120.200 0.067 0.000 2.049 175 E HA -0.103 4.247 4.350 0.000 0.000 0.198 175 E C -1.289 175.348 176.600 0.061 0.000 1.007 175 E CA 1.056 57.490 56.400 0.057 0.000 0.809 175 E CB -1.251 28.471 29.700 0.037 0.000 0.749 175 E HN 0.443 nan 8.360 nan 0.000 0.450 176 P HA 0.220 nan 4.420 nan 0.000 0.247 176 P C -1.117 176.225 177.300 0.070 0.000 1.756 176 P CA 0.308 63.443 63.100 0.059 0.000 1.117 176 P CB 0.109 31.840 31.700 0.051 0.000 1.869 177 E N 1.386 121.632 120.200 0.077 0.000 2.432 177 E HA 0.097 4.447 4.350 0.000 0.000 0.272 177 E C 0.106 176.759 176.600 0.089 0.000 0.937 177 E CA -0.178 56.272 56.400 0.085 0.000 0.812 177 E CB 1.337 31.096 29.700 0.100 0.000 1.377 177 E HN 0.218 nan 8.360 nan 0.000 0.399 178 Q N 0.951 120.804 119.800 0.087 0.000 2.062 178 Q HA 0.107 4.448 4.340 0.000 0.000 0.196 178 Q C 0.506 176.587 176.000 0.136 0.000 0.967 178 Q CA 1.077 56.940 55.803 0.101 0.000 0.832 178 Q CB 0.384 29.175 28.738 0.089 0.000 0.899 178 Q HN 0.443 nan 8.270 nan 0.000 0.442 179 A N -0.085 122.818 122.820 0.139 0.000 2.299 179 A HA 0.489 4.809 4.320 0.000 0.000 0.332 179 A C -0.603 177.028 177.584 0.078 0.000 1.131 179 A CA -0.572 51.583 52.037 0.197 0.000 0.844 179 A CB 1.452 20.604 19.000 0.253 0.000 1.251 179 A HN 0.080 nan 8.150 nan 0.000 0.486 180 S N 0.062 115.734 115.700 -0.048 0.000 2.465 180 S HA 0.210 4.680 4.470 0.000 0.000 0.280 180 S C 1.245 175.666 174.600 -0.298 0.000 1.232 180 S CA -0.114 57.923 58.200 -0.272 0.000 1.066 180 S CB -0.080 62.711 63.200 -0.682 0.000 0.929 180 S HN 1.516 nan 8.310 nan 0.000 0.494 181 V N 3.649 123.486 119.914 -0.129 0.000 2.913 181 V HA -0.005 4.115 4.120 0.000 0.000 0.260 181 V C 1.579 177.591 176.094 -0.138 0.000 1.098 181 V CA 1.055 63.299 62.300 -0.094 0.000 1.121 181 V CB -0.643 31.170 31.823 -0.016 0.000 0.714 181 V HN 0.754 nan 8.190 nan 0.000 0.487 182 Q N 0.752 120.444 119.800 -0.180 0.000 2.219 182 Q HA 0.410 4.750 4.340 0.000 0.000 0.209 182 Q C 1.150 177.009 176.000 -0.235 0.000 0.854 182 Q CA 0.700 56.422 55.803 -0.136 0.000 0.960 182 Q CB 0.648 29.378 28.738 -0.013 0.000 1.116 182 Q HN 0.915 nan 8.270 nan 0.000 0.500 183 G N 0.498 108.911 108.800 -0.644 0.000 2.681 183 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 183 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 183 G C -0.879 173.391 174.900 -1.050 0.000 1.353 183 G CA -0.401 44.086 45.100 -1.023 0.000 0.872 183 G HN 0.167 nan 8.290 nan 0.000 0.557 184 W N -1.809 119.365 121.300 -0.210 0.000 3.032 184 W HA 0.624 5.284 4.660 0.000 0.000 0.341 184 W C -0.305 176.064 176.519 -0.249 0.000 1.202 184 W CA -0.234 56.983 57.345 -0.213 0.000 1.132 184 W CB 1.720 31.058 29.460 -0.202 0.000 1.465 184 W HN 1.012 nan 8.180 nan 0.000 0.576 185 V N 0.937 120.751 119.914 -0.167 0.000 2.487 185 V HA 0.908 5.028 4.120 0.000 0.000 0.298 185 V C -0.487 175.410 176.094 -0.329 0.000 1.028 185 V CA -0.227 61.949 62.300 -0.207 0.000 0.860 185 V CB 1.107 32.805 31.823 -0.209 0.000 0.991 185 V HN 0.620 nan 8.190 nan 0.000 0.427 186 G N 4.945 113.656 108.800 -0.149 0.000 2.470 186 G HA2 0.632 4.592 3.960 0.000 0.000 0.320 186 G HA3 0.632 4.592 3.960 0.000 0.000 0.320 186 G C -1.236 173.455 174.900 -0.348 0.000 1.245 186 G CA -0.625 44.285 45.100 -0.317 0.000 0.935 186 G HN 1.084 nan 8.290 nan 0.000 0.476 187 V N 2.481 122.120 119.914 -0.459 0.000 2.409 187 V HA 0.498 4.618 4.120 0.000 0.000 0.291 187 V C -1.048 174.789 176.094 -0.429 0.000 1.020 187 V CA -0.776 61.375 62.300 -0.248 0.000 0.848 187 V CB 0.417 32.246 31.823 0.011 0.000 0.990 187 V HN 0.660 nan 8.190 nan 0.000 0.430 188 Y N 1.900 122.149 120.300 -0.085 0.000 2.562 188 Y HA 0.619 5.169 4.550 0.000 0.000 0.343 188 Y C 0.141 175.975 175.900 -0.110 0.000 1.025 188 Y CA -0.959 57.084 58.100 -0.096 0.000 1.082 188 Y CB 1.771 40.150 38.460 -0.135 0.000 1.264 188 Y HN 0.561 nan 8.280 nan 0.000 0.478 189 Q N 2.140 121.970 119.800 0.050 0.000 2.368 189 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 189 Q C -0.216 175.669 176.000 -0.192 0.000 1.009 189 Q CA -0.167 55.556 55.803 -0.133 0.000 0.818 189 Q CB 0.892 29.564 28.738 -0.111 0.000 1.239 189 Q HN 0.956 nan 8.270 nan 0.000 0.464 190 I N 1.999 122.389 120.570 -0.299 0.000 2.286 190 I HA -0.025 4.145 4.170 0.000 0.000 0.245 190 I C 1.027 176.991 176.117 -0.256 0.000 1.104 190 I CA 0.936 62.078 61.300 -0.263 0.000 1.397 190 I CB 0.394 38.219 38.000 -0.291 0.000 1.072 190 I HN 0.587 nan 8.210 nan 0.000 0.417 191 T N -1.194 113.160 114.554 -0.333 0.000 2.827 191 T HA 0.215 4.565 4.350 0.000 0.000 0.328 191 T C -2.144 172.361 174.700 -0.326 0.000 1.598 191 T CA -0.738 61.197 62.100 -0.276 0.000 1.043 191 T CB 1.681 70.412 68.868 -0.227 0.000 1.447 191 T HN 0.056 nan 8.240 nan 0.000 0.491 192 D N 1.157 121.420 120.400 -0.229 0.000 2.947 192 D HA 0.353 4.993 4.640 0.000 0.000 0.224 192 D C -1.077 175.131 176.300 -0.154 0.000 1.230 192 D CA -0.105 53.781 54.000 -0.191 0.000 0.871 192 D CB 2.647 43.375 40.800 -0.120 0.000 1.671 192 D HN 0.473 nan 8.370 nan 0.000 0.507 193 T N 3.398 117.847 114.554 -0.175 0.000 2.729 193 T HA 0.353 4.703 4.350 0.000 0.000 0.296 193 T C -0.848 173.643 174.700 -0.350 0.000 0.928 193 T CA 0.373 62.289 62.100 -0.306 0.000 1.045 193 T CB -0.133 68.538 68.868 -0.329 0.000 0.902 193 T HN 0.384 nan 8.240 nan 0.000 0.500 194 H N 2.275 121.332 119.070 -0.021 0.000 4.624 194 H HA -0.104 4.452 4.556 0.000 0.000 0.308 194 H C 0.305 175.629 175.328 -0.007 0.000 0.677 194 H CA -0.080 55.963 56.048 -0.007 0.000 0.838 194 H CB -0.472 29.295 29.762 0.010 0.000 1.079 194 H HN 0.756 nan 8.280 nan 0.000 0.326 195 E N 1.096 121.363 120.200 0.111 0.000 2.474 195 E HA 0.025 4.375 4.350 0.000 0.000 0.194 195 E C 0.373 177.011 176.600 0.063 0.000 1.041 195 E CA -0.068 56.369 56.400 0.061 0.000 0.874 195 E CB 0.434 30.154 29.700 0.032 0.000 0.914 195 E HN 0.105 nan 8.360 nan 0.000 0.498 196 K N 2.972 123.418 120.400 0.077 0.000 2.378 196 K HA 0.026 4.346 4.320 0.000 0.000 0.288 196 K C -0.442 176.189 176.600 0.051 0.000 1.057 196 K CA 0.017 56.328 56.287 0.039 0.000 0.971 196 K CB 0.262 32.762 32.500 0.000 0.000 0.975 196 K HN 0.164 nan 8.250 nan 0.000 0.475 197 D N 1.520 121.945 120.400 0.040 0.000 2.631 197 D HA -0.106 4.534 4.640 0.000 0.000 0.225 197 D C 0.549 176.868 176.300 0.032 0.000 1.189 197 D CA 0.795 54.822 54.000 0.046 0.000 0.871 197 D CB 0.469 41.286 40.800 0.029 0.000 1.224 197 D HN 0.566 nan 8.370 nan 0.000 0.510 198 G N -0.612 108.225 108.800 0.061 0.000 2.760 198 G HA2 0.520 4.480 3.960 0.000 0.000 0.285 198 G HA3 0.520 4.480 3.960 0.000 0.000 0.285 198 G C -0.589 174.290 174.900 -0.035 0.000 1.496 198 G CA -0.492 44.604 45.100 -0.006 0.000 1.026 198 G HN 0.625 nan 8.290 nan 0.000 0.536 199 A N 1.884 124.591 122.820 -0.189 0.000 2.409 199 A HA 0.613 4.933 4.320 0.000 0.000 0.262 199 A C 0.043 177.592 177.584 -0.058 0.000 1.113 199 A CA -0.250 51.697 52.037 -0.150 0.000 0.790 199 A CB 0.907 19.616 19.000 -0.485 0.000 1.046 199 A HN 0.904 nan 8.150 nan 0.000 0.496 200 V N 5.397 125.377 119.914 0.110 0.000 2.328 200 V HA 0.193 4.313 4.120 0.000 0.000 0.278 200 V C 0.038 176.281 176.094 0.247 0.000 1.021 200 V CA -0.439 61.967 62.300 0.176 0.000 0.838 200 V CB 0.925 32.825 31.823 0.128 0.000 0.999 200 V HN 0.693 nan 8.190 nan 0.000 0.447 201 I N 5.789 126.498 120.570 0.232 0.000 2.471 201 I HA 0.237 4.407 4.170 0.000 0.000 0.286 201 I C 0.056 176.308 176.117 0.224 0.000 1.079 201 I CA 0.072 61.523 61.300 0.252 0.000 1.398 201 I CB 1.063 39.169 38.000 0.177 0.000 1.403 201 I HN 0.220 nan 8.210 nan 0.000 0.530 202 V N 5.822 125.891 119.914 0.258 0.000 2.483 202 V HA 0.522 4.642 4.120 0.000 0.000 0.295 202 V C 0.272 176.401 176.094 0.059 0.000 1.035 202 V CA -0.274 62.103 62.300 0.129 0.000 0.896 202 V CB 1.862 33.892 31.823 0.344 0.000 0.986 202 V HN 0.847 nan 8.190 nan 0.000 0.447 203 T N 2.946 117.473 114.554 -0.044 0.000 2.883 203 T HA 0.647 4.997 4.350 0.000 0.000 0.301 203 T C -1.550 173.189 174.700 0.064 0.000 1.158 203 T CA -0.327 61.776 62.100 0.005 0.000 1.007 203 T CB 2.026 70.889 68.868 -0.008 0.000 1.186 203 T HN 0.566 nan 8.240 nan 0.000 0.499 204 V N 3.082 123.037 119.914 0.069 0.000 2.709 204 V HA 0.920 5.040 4.120 0.000 0.000 0.308 204 V C -0.892 175.257 176.094 0.092 0.000 1.062 204 V CA -0.173 62.184 62.300 0.095 0.000 0.901 204 V CB 1.983 33.835 31.823 0.048 0.000 1.003 204 V HN 1.110 nan 8.190 nan 0.000 0.425 205 S N 5.195 120.960 115.700 0.108 0.000 2.588 205 S HA 0.907 5.377 4.470 0.000 0.000 0.275 205 S C -0.275 174.305 174.600 -0.034 0.000 1.130 205 S CA -0.246 57.988 58.200 0.057 0.000 0.855 205 S CB 1.736 65.007 63.200 0.119 0.000 1.116 205 S HN 1.940 nan 8.310 nan 0.000 0.472 206 A N 1.023 123.781 122.820 -0.103 0.000 2.462 206 A HA 0.643 4.963 4.320 0.000 0.000 0.243 206 A C 0.879 178.438 177.584 -0.042 0.000 1.076 206 A CA 0.079 51.992 52.037 -0.207 0.000 0.773 206 A CB -0.682 18.183 19.000 -0.225 0.000 1.010 206 A HN 1.441 nan 8.150 nan 0.000 0.493 207 G N 1.053 109.863 108.800 0.017 0.000 2.599 207 G HA2 0.462 4.422 3.960 0.000 0.000 0.264 207 G HA3 0.462 4.422 3.960 0.000 0.000 0.264 207 G C -1.107 173.834 174.900 0.068 0.000 1.200 207 G CA -0.787 44.340 45.100 0.045 0.000 0.896 207 G HN 0.528 nan 8.290 nan 0.000 0.536 208 P HA -0.062 nan 4.420 nan 0.000 0.225 208 P C 0.311 177.626 177.300 0.025 0.000 1.148 208 P CA 1.315 64.431 63.100 0.026 0.000 0.779 208 P CB 0.276 31.978 31.700 0.004 0.000 0.780 209 D N -2.235 118.180 120.400 0.025 0.000 2.501 209 D HA 0.047 4.687 4.640 0.000 0.000 0.224 209 D C 0.054 176.329 176.300 -0.042 0.000 1.202 209 D CA -1.011 52.976 54.000 -0.022 0.000 0.829 209 D CB -1.142 39.623 40.800 -0.059 0.000 1.023 209 D HN 0.045 nan 8.370 nan 0.000 0.499 210 F N 1.845 121.739 119.950 -0.094 0.000 2.450 210 F HA 0.387 4.914 4.527 0.000 0.000 0.339 210 F C 0.357 176.063 175.800 -0.158 0.000 1.146 210 F CA 0.130 58.056 58.000 -0.123 0.000 1.267 210 F CB 0.775 39.701 39.000 -0.123 0.000 1.178 210 F HN -0.059 nan 8.300 nan 0.000 0.585 211 E N 4.810 124.386 120.200 -1.040 0.000 2.363 211 E HA 0.278 4.628 4.350 0.000 0.000 0.281 211 E C -2.005 174.228 176.600 -0.611 0.000 0.953 211 E CA -0.589 55.481 56.400 -0.550 0.000 0.778 211 E CB 1.343 30.879 29.700 -0.273 0.000 1.220 211 E HN 0.590 nan 8.360 nan 0.000 0.431 212 F N 2.254 122.058 119.950 -0.244 0.000 2.522 212 F HA 0.614 5.141 4.527 0.000 0.000 0.324 212 F C 0.140 175.823 175.800 -0.195 0.000 1.077 212 F CA -0.808 57.033 58.000 -0.265 0.000 0.944 212 F CB 1.843 40.368 39.000 -0.791 0.000 1.175 212 F HN 0.378 nan 8.300 nan 0.000 0.468 213 R N 2.495 123.119 120.500 0.206 0.000 2.774 213 R HA 0.725 5.065 4.340 0.000 0.000 0.272 213 R C -1.504 174.954 176.300 0.264 0.000 1.000 213 R CA -1.269 54.917 56.100 0.142 0.000 0.906 213 R CB 1.397 31.659 30.300 -0.063 0.000 1.227 213 R HN 0.526 nan 8.270 nan 0.000 0.468 214 M N -2.405 117.319 119.600 0.207 0.000 3.883 214 M HA -0.074 4.406 4.480 0.000 0.000 0.160 214 M C -2.640 173.763 176.300 0.172 0.000 1.501 214 M CA -0.582 54.810 55.300 0.153 0.000 1.045 214 M CB -2.496 30.156 32.600 0.087 0.000 1.332 214 M HN 0.506 nan 8.290 nan 0.000 0.350 215 P HA 0.552 nan 4.420 nan 0.000 0.268 215 P C -0.035 177.174 177.300 -0.153 0.000 1.205 215 P CA -0.060 62.942 63.100 -0.163 0.000 0.771 215 P CB 0.666 32.324 31.700 -0.070 0.000 0.858 216 I N -1.961 118.477 120.570 -0.220 0.000 2.722 216 I HA 0.550 4.720 4.170 0.000 0.000 0.295 216 I C -0.761 175.320 176.117 -0.060 0.000 1.161 216 I CA -0.903 60.328 61.300 -0.115 0.000 1.032 216 I CB 2.615 40.559 38.000 -0.093 0.000 1.244 216 I HN 0.064 nan 8.210 nan 0.000 0.421 217 S N 5.354 121.034 115.700 -0.033 0.000 2.488 217 S HA 0.499 4.969 4.470 0.000 0.000 0.310 217 S C -1.353 173.236 174.600 -0.019 0.000 1.093 217 S CA -1.203 57.014 58.200 0.028 0.000 1.129 217 S CB 0.402 63.598 63.200 -0.006 0.000 0.989 217 S HN 0.715 nan 8.310 nan 0.000 0.479 218 P HA 0.087 nan 4.420 nan 0.000 0.249 218 P C 0.307 177.560 177.300 -0.078 0.000 1.241 218 P CA -0.091 62.945 63.100 -0.106 0.000 0.781 218 P CB -0.132 31.478 31.700 -0.150 0.000 1.088 219 S N 1.405 117.088 115.700 -0.030 0.000 2.806 219 S HA -0.106 4.364 4.470 0.000 0.000 0.334 219 S C 1.152 175.733 174.600 -0.032 0.000 1.226 219 S CA 1.097 59.286 58.200 -0.017 0.000 1.017 219 S CB -0.244 62.956 63.200 -0.001 0.000 0.712 219 S HN 0.655 nan 8.310 nan 0.000 0.491 220 R N 1.660 122.147 120.500 -0.022 0.000 4.113 220 R HA -0.212 4.128 4.340 0.000 0.000 0.226 220 R C -0.702 175.583 176.300 -0.025 0.000 0.242 220 R CA 0.546 56.633 56.100 -0.021 0.000 0.830 220 R CB -1.525 28.764 30.300 -0.018 0.000 1.047 220 R HN 0.592 nan 8.270 nan 0.000 0.537 221 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 221 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 221 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 221 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 221 Q HN 0.000 nan 8.270 nan 0.000 0.481