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 3ofd_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.143 120.306 120.200 -0.062 0.000 2.446 2 E HA 0.736 5.086 4.350 -0.000 0.000 0.267 2 E C -1.533 174.992 176.600 -0.125 0.000 0.955 2 E CA -1.208 55.138 56.400 -0.091 0.000 0.842 2 E CB 2.049 31.710 29.700 -0.064 0.000 1.504 2 E HN 0.242 nan 8.360 nan 0.000 0.438 3 L N 1.821 122.961 121.223 -0.138 0.000 2.433 3 L HA 0.268 4.608 4.340 -0.000 0.000 0.256 3 L C -1.253 175.556 176.870 -0.101 0.000 1.063 3 L CA -0.483 54.267 54.840 -0.151 0.000 0.922 3 L CB 1.289 43.213 42.059 -0.225 0.000 1.238 3 L HN 0.277 nan 8.230 nan 0.000 0.466 4 V N 4.844 124.711 119.914 -0.078 0.000 2.617 4 V HA -0.003 4.117 4.120 -0.000 0.000 0.304 4 V C 1.131 177.187 176.094 -0.062 0.000 1.040 4 V CA 0.204 62.468 62.300 -0.060 0.000 1.149 4 V CB 0.302 32.096 31.823 -0.048 0.000 0.914 4 V HN 0.555 nan 8.190 nan 0.000 0.487 5 L N 4.114 125.305 121.223 -0.055 0.000 2.777 5 L HA 0.271 4.611 4.340 -0.000 0.000 0.195 5 L C 1.963 178.795 176.870 -0.063 0.000 1.190 5 L CA -0.271 54.534 54.840 -0.058 0.000 0.933 5 L CB -0.144 41.889 42.059 -0.044 0.000 1.758 5 L HN 0.648 nan 8.230 nan 0.000 0.515 6 K N 0.357 120.713 120.400 -0.073 0.000 1.988 6 K HA -0.226 4.094 4.320 -0.000 0.000 0.221 6 K C 0.343 176.911 176.600 -0.053 0.000 1.053 6 K CA 2.629 58.867 56.287 -0.082 0.000 0.959 6 K CB -0.039 32.404 32.500 -0.097 0.000 0.728 6 K HN 0.912 nan 8.250 nan 0.000 0.447 7 D N -3.289 117.089 120.400 -0.036 0.000 2.601 7 D HA 0.113 4.753 4.640 -0.000 0.000 0.350 7 D C 0.723 177.013 176.300 -0.016 0.000 1.386 7 D CA 0.313 54.299 54.000 -0.024 0.000 0.929 7 D CB -0.287 40.501 40.800 -0.019 0.000 1.456 7 D HN 0.226 nan 8.370 nan 0.000 0.430 8 A N 0.630 123.441 122.820 -0.014 0.000 2.066 8 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 8 A C 1.697 179.274 177.584 -0.013 0.000 1.157 8 A CA 1.606 53.638 52.037 -0.008 0.000 0.670 8 A CB -0.400 18.599 19.000 -0.003 0.000 0.804 8 A HN 0.145 nan 8.150 nan 0.000 0.453 9 Q N -1.386 118.403 119.800 -0.019 0.000 2.348 9 Q HA -0.221 4.119 4.340 -0.000 0.000 0.221 9 Q C 1.049 177.036 176.000 -0.021 0.000 0.735 9 Q CA 1.419 57.210 55.803 -0.021 0.000 1.351 9 Q CB -2.536 26.191 28.738 -0.017 0.000 1.640 9 Q HN 0.529 nan 8.270 nan 0.000 0.667 10 S N -0.449 115.240 115.700 -0.019 0.000 2.469 10 S HA 0.265 4.735 4.470 -0.000 0.000 0.238 10 S C 1.059 175.645 174.600 -0.025 0.000 0.998 10 S CA 0.954 59.143 58.200 -0.017 0.000 0.957 10 S CB -0.695 62.498 63.200 -0.012 0.000 0.764 10 S HN 1.321 nan 8.310 nan 0.000 0.514 11 A N 0.236 123.036 122.820 -0.033 0.000 6.500 11 A HA -0.124 4.196 4.320 -0.000 0.000 0.250 11 A C 0.372 177.927 177.584 -0.048 0.000 2.143 11 A CA 0.826 52.835 52.037 -0.046 0.000 0.705 11 A CB -1.172 17.802 19.000 -0.043 0.000 1.015 11 A HN 0.763 nan 8.150 nan 0.000 0.374 12 L N -1.922 119.262 121.223 -0.064 0.000 3.857 12 L HA 0.353 4.693 4.340 -0.000 0.000 0.369 12 L C 0.581 177.407 176.870 -0.074 0.000 1.105 12 L CA 2.344 57.145 54.840 -0.065 0.000 1.360 12 L CB -0.355 41.659 42.059 -0.076 0.000 1.813 12 L HN 1.986 nan 8.230 nan 0.000 0.630 13 T N 0.269 114.770 114.554 -0.089 0.000 0.559 13 T HA -0.017 4.333 4.350 -0.000 0.000 0.772 13 T C -0.453 174.182 174.700 -0.108 0.000 0.992 13 T CA 0.904 62.954 62.100 -0.083 0.000 4.066 13 T CB -1.043 67.797 68.868 -0.046 0.000 2.296 13 T HN 0.763 nan 8.240 nan 0.000 0.396 14 V N 0.925 120.757 119.914 -0.136 0.000 2.656 14 V HA 0.899 5.019 4.120 -0.000 0.000 0.307 14 V C 0.589 176.679 176.094 -0.007 0.000 1.051 14 V CA -0.587 61.633 62.300 -0.133 0.000 0.893 14 V CB 2.187 33.735 31.823 -0.458 0.000 0.999 14 V HN 1.257 nan 8.190 nan 0.000 0.426 15 S N 1.179 116.917 115.700 0.063 0.000 2.552 15 S HA 0.070 4.540 4.470 -0.000 0.000 0.289 15 S C 0.823 175.490 174.600 0.112 0.000 1.304 15 S CA 0.529 58.775 58.200 0.077 0.000 1.063 15 S CB 0.881 64.128 63.200 0.077 0.000 0.848 15 S HN 1.130 nan 8.310 nan 0.000 0.499 16 E N 2.296 122.541 120.200 0.076 0.000 2.463 16 E HA -0.122 4.228 4.350 -0.000 0.000 0.201 16 E C 1.605 178.252 176.600 0.078 0.000 1.045 16 E CA 1.617 58.063 56.400 0.078 0.000 0.872 16 E CB -0.514 29.215 29.700 0.048 0.000 0.797 16 E HN 0.914 nan 8.360 nan 0.000 0.538 17 T N -3.188 111.411 114.554 0.075 0.000 2.739 17 T HA -0.120 4.230 4.350 -0.000 0.000 0.249 17 T C 1.926 176.653 174.700 0.043 0.000 1.050 17 T CA 1.345 63.476 62.100 0.052 0.000 1.165 17 T CB -1.045 67.849 68.868 0.042 0.000 0.872 17 T HN 0.191 nan 8.240 nan 0.000 0.411 18 T N -1.273 113.319 114.554 0.062 0.000 3.252 18 T HA 0.348 4.698 4.350 -0.000 0.000 0.250 18 T C -0.308 174.321 174.700 -0.118 0.000 1.123 18 T CA -0.436 61.654 62.100 -0.016 0.000 1.006 18 T CB -0.860 68.016 68.868 0.013 0.000 0.992 18 T HN 0.302 nan 8.240 nan 0.000 0.547 19 F N 0.697 120.649 119.950 0.003 0.000 3.164 19 F HA 0.553 5.080 4.527 0.000 0.000 0.375 19 F C 0.455 176.255 175.800 0.001 0.000 1.257 19 F CA -0.612 57.388 58.000 -0.000 0.000 1.171 19 F CB 1.668 40.666 39.000 -0.004 0.000 1.588 19 F HN 0.236 nan 8.300 nan 0.000 0.604 20 G N 3.306 112.183 108.800 0.129 0.000 2.743 20 G HA2 0.115 4.075 3.960 -0.000 0.000 0.192 20 G HA3 0.115 4.075 3.960 -0.000 0.000 0.192 20 G C -1.039 173.891 174.900 0.050 0.000 1.077 20 G CA -0.776 44.379 45.100 0.092 0.000 0.956 20 G HN 0.693 nan 8.290 nan 0.000 0.556 21 R N -0.532 119.988 120.500 0.033 0.000 2.799 21 R HA 0.746 5.086 4.340 -0.000 0.000 0.270 21 R C -0.762 175.567 176.300 0.049 0.000 1.010 21 R CA -1.143 54.976 56.100 0.030 0.000 0.916 21 R CB 0.985 31.293 30.300 0.013 0.000 1.228 21 R HN -0.000 nan 8.270 nan 0.000 0.469 22 D N 0.306 120.739 120.400 0.055 0.000 2.278 22 D HA -0.036 4.604 4.640 -0.000 0.000 0.240 22 D C -0.641 175.759 176.300 0.167 0.000 1.347 22 D CA 0.390 54.443 54.000 0.088 0.000 0.945 22 D CB 0.256 41.092 40.800 0.059 0.000 1.175 22 D HN 0.325 nan 8.370 nan 0.000 0.519 23 F N 1.090 121.030 119.950 -0.015 0.000 2.451 23 F HA 0.216 4.743 4.527 0.000 0.000 0.367 23 F C -0.258 175.535 175.800 -0.013 0.000 1.100 23 F CA -1.007 56.982 58.000 -0.017 0.000 1.171 23 F CB -0.310 38.682 39.000 -0.013 0.000 1.405 23 F HN -0.067 nan 8.300 nan 0.000 0.482 24 N N 4.711 123.278 118.700 -0.220 0.000 2.543 24 N HA -0.073 4.667 4.740 -0.000 0.000 0.289 24 N C 1.461 176.673 175.510 -0.497 0.000 1.223 24 N CA 0.365 53.249 53.050 -0.276 0.000 1.080 24 N CB 0.228 38.631 38.487 -0.139 0.000 1.450 24 N HN 0.762 nan 8.380 nan 0.000 0.501 25 E N 1.871 121.694 120.200 -0.630 0.000 2.097 25 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 25 E C 1.488 177.922 176.600 -0.278 0.000 1.000 25 E CA 1.331 57.362 56.400 -0.616 0.000 0.804 25 E CB 0.239 29.703 29.700 -0.392 0.000 0.740 25 E HN 0.624 nan 8.360 nan 0.000 0.454 26 A N 0.580 123.289 122.820 -0.185 0.000 1.897 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 26 A C 2.063 179.628 177.584 -0.031 0.000 1.181 26 A CA 0.989 52.978 52.037 -0.080 0.000 0.620 26 A CB -0.483 18.474 19.000 -0.071 0.000 0.821 26 A HN 0.344 nan 8.150 nan 0.000 0.443 27 L N 0.720 121.900 121.223 -0.072 0.000 2.056 27 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 27 L C 2.503 179.355 176.870 -0.030 0.000 1.078 27 L CA 2.492 57.306 54.840 -0.043 0.000 0.749 27 L CB -0.581 41.444 42.059 -0.056 0.000 0.901 27 L HN 0.356 nan 8.230 nan 0.000 0.433 28 V N -2.921 116.950 119.914 -0.072 0.000 2.427 28 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 28 V C 2.499 178.605 176.094 0.020 0.000 1.051 28 V CA 2.012 64.293 62.300 -0.033 0.000 1.048 28 V CB -1.459 30.336 31.823 -0.047 0.000 0.666 28 V HN 0.653 nan 8.190 nan 0.000 0.456 29 H N 0.320 119.351 119.070 -0.065 0.000 2.462 29 H HA -0.023 4.533 4.556 -0.000 0.000 0.292 29 H C 2.290 177.619 175.328 0.003 0.000 1.049 29 H CA 1.859 57.891 56.048 -0.026 0.000 1.334 29 H CB 0.015 29.752 29.762 -0.043 0.000 1.404 29 H HN 0.606 nan 8.280 nan 0.000 0.544 30 Q N 0.468 120.307 119.800 0.064 0.000 2.435 30 Q HA -0.038 4.302 4.340 -0.000 0.000 0.207 30 Q C 1.364 177.380 176.000 0.027 0.000 0.956 30 Q CA 1.126 56.955 55.803 0.043 0.000 0.917 30 Q CB 0.357 29.123 28.738 0.046 0.000 0.997 30 Q HN 0.533 nan 8.270 nan 0.000 0.497 31 V N -3.506 116.425 119.914 0.029 0.000 3.556 31 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 31 V C 1.435 177.599 176.094 0.118 0.000 1.422 31 V CA 0.498 62.850 62.300 0.087 0.000 1.038 31 V CB 0.471 32.367 31.823 0.121 0.000 0.850 31 V HN 0.224 nan 8.190 nan 0.000 0.437 32 V N -2.554 117.368 119.914 0.012 0.000 3.085 32 V HA 0.249 4.369 4.120 -0.000 0.000 0.245 32 V C 2.068 178.137 176.094 -0.041 0.000 1.114 32 V CA 1.306 63.605 62.300 -0.002 0.000 1.108 32 V CB 0.080 31.855 31.823 -0.081 0.000 0.798 32 V HN 0.203 nan 8.190 nan 0.000 0.471 33 V N 1.090 120.903 119.914 -0.169 0.000 3.052 33 V HA 0.202 4.322 4.120 -0.000 0.000 0.254 33 V C 2.898 178.987 176.094 -0.007 0.000 1.100 33 V CA 1.509 63.736 62.300 -0.122 0.000 1.112 33 V CB -0.217 31.476 31.823 -0.217 0.000 0.738 33 V HN 0.590 nan 8.190 nan 0.000 0.469 34 A N -1.169 121.661 122.820 0.017 0.000 2.067 34 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 34 A C 2.040 179.671 177.584 0.078 0.000 1.156 34 A CA 1.037 53.101 52.037 0.045 0.000 0.683 34 A CB -0.495 18.529 19.000 0.040 0.000 0.808 34 A HN 0.559 nan 8.150 nan 0.000 0.455 35 Y N 0.495 120.792 120.300 -0.004 0.000 2.243 35 Y HA 0.072 4.622 4.550 -0.000 0.000 0.293 35 Y C 2.568 178.470 175.900 0.004 0.000 1.124 35 Y CA 0.618 58.726 58.100 0.013 0.000 1.159 35 Y CB -0.518 37.957 38.460 0.025 0.000 1.008 35 Y HN 0.295 nan 8.280 nan 0.000 0.527 36 A N 0.635 123.600 122.820 0.242 0.000 2.076 36 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 36 A C 1.564 179.198 177.584 0.083 0.000 1.160 36 A CA 0.943 53.062 52.037 0.138 0.000 0.653 36 A CB -1.375 17.657 19.000 0.052 0.000 0.801 36 A HN 0.402 nan 8.150 nan 0.000 0.455 37 A N -2.569 120.291 122.820 0.067 0.000 2.322 37 A HA 0.516 4.836 4.320 -0.000 0.000 0.269 37 A C 1.706 179.302 177.584 0.020 0.000 1.094 37 A CA 0.402 52.465 52.037 0.044 0.000 0.807 37 A CB -0.047 18.985 19.000 0.052 0.000 1.047 37 A HN 1.915 nan 8.150 nan 0.000 0.487 38 G N 0.444 109.263 108.800 0.031 0.000 2.900 38 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.223 38 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.223 38 G C 1.515 176.426 174.900 0.018 0.000 1.293 38 G CA 1.237 46.340 45.100 0.006 0.000 0.792 38 G HN 2.024 nan 8.290 nan 0.000 0.527 39 A N 0.506 123.346 122.820 0.034 0.000 2.067 39 A HA 0.365 4.685 4.320 -0.000 0.000 0.219 39 A C 1.585 179.189 177.584 0.034 0.000 1.158 39 A CA 2.098 54.171 52.037 0.059 0.000 0.661 39 A CB -0.178 18.894 19.000 0.119 0.000 0.801 39 A HN 1.056 nan 8.150 nan 0.000 0.452 40 R N 0.687 121.195 120.500 0.014 0.000 2.220 40 R HA 0.315 4.655 4.340 -0.000 0.000 0.340 40 R C 0.652 176.961 176.300 0.014 0.000 1.076 40 R CA -0.024 56.048 56.100 -0.047 0.000 0.920 40 R CB 0.049 30.262 30.300 -0.145 0.000 1.062 40 R HN 0.580 nan 8.270 nan 0.000 0.469 41 Q N 3.030 122.845 119.800 0.026 0.000 1.406 41 Q HA 0.170 4.510 4.340 -0.000 0.000 0.606 41 Q C 0.280 176.403 176.000 0.205 0.000 0.922 41 Q CA 1.777 57.632 55.803 0.088 0.000 0.902 41 Q CB 0.013 28.784 28.738 0.056 0.000 0.946 41 Q HN 0.813 nan 8.270 nan 0.000 0.350 42 G N -1.627 107.284 108.800 0.184 0.000 2.198 42 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.057 42 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.057 42 G C -0.555 174.425 174.900 0.134 0.000 0.803 42 G CA 0.608 45.875 45.100 0.279 0.000 1.140 42 G HN 1.076 nan 8.290 nan 0.000 0.405 43 T N 0.272 114.875 114.554 0.082 0.000 3.501 43 T HA -0.154 4.196 4.350 -0.000 0.000 0.411 43 T C -0.040 174.690 174.700 0.050 0.000 0.766 43 T CA 1.530 63.661 62.100 0.051 0.000 2.129 43 T CB -1.733 67.161 68.868 0.043 0.000 1.711 43 T HN 0.947 nan 8.240 nan 0.000 0.712 44 R N 1.188 121.716 120.500 0.047 0.000 2.368 44 R HA 0.803 5.143 4.340 -0.000 0.000 0.302 44 R C 1.342 177.661 176.300 0.032 0.000 1.002 44 R CA -0.070 56.057 56.100 0.044 0.000 0.929 44 R CB 1.486 31.816 30.300 0.051 0.000 1.073 44 R HN 0.634 nan 8.270 nan 0.000 0.464 45 A N 2.553 125.391 122.820 0.031 0.000 2.618 45 A HA 0.059 4.379 4.320 -0.000 0.000 0.199 45 A C -0.281 177.318 177.584 0.026 0.000 1.666 45 A CA 0.521 52.574 52.037 0.025 0.000 0.621 45 A CB -0.221 18.793 19.000 0.023 0.000 1.172 45 A HN 0.664 nan 8.150 nan 0.000 0.489 46 Q N -1.371 118.445 119.800 0.027 0.000 3.238 46 Q HA -0.101 4.239 4.340 -0.000 0.000 0.025 46 Q C -1.209 174.803 176.000 0.020 0.000 1.711 46 Q CA 0.911 56.731 55.803 0.028 0.000 0.239 46 Q CB -0.511 28.251 28.738 0.039 0.000 0.585 46 Q HN 0.742 nan 8.270 nan 0.000 0.322 47 K N 1.269 121.678 120.400 0.015 0.000 2.378 47 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 47 K C 0.371 176.967 176.600 -0.006 0.000 0.931 47 K CA -0.288 56.002 56.287 0.005 0.000 0.794 47 K CB 1.800 34.301 32.500 0.003 0.000 1.181 47 K HN 0.768 nan 8.250 nan 0.000 0.425 48 T N -1.240 113.305 114.554 -0.016 0.000 2.793 48 T HA 0.123 4.473 4.350 -0.000 0.000 0.299 48 T C 0.983 175.654 174.700 -0.049 0.000 1.038 48 T CA -0.531 61.545 62.100 -0.040 0.000 0.948 48 T CB 0.409 69.252 68.868 -0.041 0.000 1.231 48 T HN 0.735 nan 8.240 nan 0.000 0.538 49 R N -0.281 120.176 120.500 -0.071 0.000 2.346 49 R HA 0.520 4.860 4.340 -0.000 0.000 0.225 49 R C 1.233 177.492 176.300 -0.068 0.000 0.987 49 R CA 0.394 56.448 56.100 -0.077 0.000 1.106 49 R CB -0.504 29.735 30.300 -0.101 0.000 1.090 49 R HN 0.567 nan 8.270 nan 0.000 0.502 50 A N 0.689 123.479 122.820 -0.050 0.000 1.988 50 A HA 0.128 4.448 4.320 -0.000 0.000 0.198 50 A C 1.612 179.178 177.584 -0.030 0.000 1.507 50 A CA -0.236 51.777 52.037 -0.039 0.000 0.901 50 A CB 0.180 19.161 19.000 -0.031 0.000 1.007 50 A HN 0.194 nan 8.150 nan 0.000 0.502 51 E N 0.848 121.034 120.200 -0.023 0.000 2.085 51 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 51 E C 0.636 177.227 176.600 -0.014 0.000 0.994 51 E CA 0.749 57.140 56.400 -0.014 0.000 0.801 51 E CB -0.909 28.786 29.700 -0.008 0.000 0.743 51 E HN 0.314 nan 8.360 nan 0.000 0.453 52 V N 2.325 122.228 119.914 -0.020 0.000 2.681 52 V HA -0.076 4.044 4.120 -0.000 0.000 0.306 52 V C 0.850 176.933 176.094 -0.018 0.000 1.077 52 V CA 0.962 63.252 62.300 -0.016 0.000 1.224 52 V CB 0.245 32.053 31.823 -0.025 0.000 0.879 52 V HN 0.255 nan 8.190 nan 0.000 0.494 53 T N 2.311 116.860 114.554 -0.008 0.000 2.841 53 T HA 0.784 5.134 4.350 -0.000 0.000 0.276 53 T C 0.744 175.444 174.700 -0.001 0.000 1.003 53 T CA 0.618 62.714 62.100 -0.007 0.000 0.995 53 T CB 1.914 70.780 68.868 -0.002 0.000 1.260 53 T HN 1.327 nan 8.240 nan 0.000 0.581 54 G N 0.657 109.457 108.800 -0.000 0.000 3.435 54 G HA2 0.108 4.068 3.960 -0.000 0.000 0.197 54 G HA3 0.108 4.068 3.960 -0.000 0.000 0.197 54 G C 0.480 175.380 174.900 0.000 0.000 1.497 54 G CA 0.803 45.906 45.100 0.005 0.000 1.043 54 G HN 2.034 nan 8.290 nan 0.000 0.466 55 S N -2.327 113.368 115.700 -0.009 0.000 4.321 55 S HA 0.532 5.002 4.470 -0.000 0.000 0.255 55 S C 0.661 175.248 174.600 -0.021 0.000 1.076 55 S CA 1.040 59.234 58.200 -0.010 0.000 1.463 55 S CB 0.357 63.555 63.200 -0.003 0.000 1.743 55 S HN 2.116 nan 8.310 nan 0.000 0.333 56 G N 0.745 109.533 108.800 -0.019 0.000 5.602 56 G HA2 0.340 4.300 3.960 -0.000 0.000 0.197 56 G HA3 0.340 4.300 3.960 -0.000 0.000 0.197 56 G C -0.788 174.103 174.900 -0.016 0.000 0.705 56 G CA -0.438 44.646 45.100 -0.026 0.000 0.662 56 G HN 0.378 nan 8.290 nan 0.000 0.365 57 K N 1.007 121.397 120.400 -0.017 0.000 2.298 57 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 57 K C -0.353 176.232 176.600 -0.024 0.000 1.032 57 K CA -0.057 56.230 56.287 -0.001 0.000 0.958 57 K CB 1.475 33.979 32.500 0.006 0.000 0.978 57 K HN 0.080 nan 8.250 nan 0.000 0.472 58 K N 4.023 124.443 120.400 0.033 0.000 2.464 58 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 58 K C -2.559 174.035 176.600 -0.009 0.000 1.000 58 K CA -1.762 54.533 56.287 0.013 0.000 0.951 58 K CB 1.188 33.845 32.500 0.262 0.000 1.183 58 K HN 0.217 nan 8.250 nan 0.000 0.445 59 P HA 0.234 nan 4.420 nan 0.000 0.276 59 P C -0.707 176.324 177.300 -0.448 0.000 1.230 59 P CA -0.350 62.644 63.100 -0.177 0.000 0.776 59 P CB 0.649 32.284 31.700 -0.108 0.000 0.888 60 W N 0.663 121.983 121.300 0.032 0.000 4.467 60 W HA 0.362 5.022 4.660 0.000 0.000 0.418 60 W C 0.725 177.259 176.519 0.025 0.000 3.437 60 W CA -0.433 56.927 57.345 0.025 0.000 1.144 60 W CB 0.143 29.608 29.460 0.009 0.000 2.107 60 W HN 0.012 nan 8.180 nan 0.000 0.367 61 R N 1.137 121.883 120.500 0.410 0.000 3.854 61 R HA -0.220 4.120 4.340 -0.000 0.000 0.430 61 R C 0.905 177.337 176.300 0.220 0.000 1.068 61 R CA 1.333 57.563 56.100 0.217 0.000 1.104 61 R CB -1.887 28.500 30.300 0.146 0.000 1.729 61 R HN 0.741 nan 8.270 nan 0.000 0.533 62 Q N 0.835 120.866 119.800 0.385 0.000 2.576 62 Q HA -0.255 4.085 4.340 -0.000 0.000 0.496 62 Q C -0.371 175.732 176.000 0.172 0.000 0.617 62 Q CA 2.472 58.482 55.803 0.344 0.000 0.986 62 Q CB -0.227 28.591 28.738 0.134 0.000 1.433 62 Q HN 0.122 nan 8.270 nan 0.000 0.999 63 K N 0.751 121.206 120.400 0.092 0.000 2.315 63 K HA 0.105 4.425 4.320 -0.000 0.000 0.281 63 K C 0.264 176.898 176.600 0.056 0.000 1.086 63 K CA 1.161 57.486 56.287 0.062 0.000 1.042 63 K CB -0.156 32.362 32.500 0.029 0.000 0.949 63 K HN 0.702 nan 8.250 nan 0.000 0.450 64 G N 1.666 110.502 108.800 0.061 0.000 2.559 64 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.202 64 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.202 64 G C 0.249 175.178 174.900 0.049 0.000 0.992 64 G CA -0.023 45.105 45.100 0.047 0.000 0.764 64 G HN 0.570 nan 8.290 nan 0.000 0.525 65 T N -0.786 113.805 114.554 0.061 0.000 2.942 65 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 65 T C 1.822 176.548 174.700 0.043 0.000 1.044 65 T CA 0.822 62.954 62.100 0.053 0.000 1.023 65 T CB 1.137 70.044 68.868 0.066 0.000 1.123 65 T HN 0.757 nan 8.240 nan 0.000 0.512 66 G N 2.207 111.025 108.800 0.030 0.000 2.545 66 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 66 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 66 G C 0.616 175.529 174.900 0.022 0.000 1.218 66 G CA 1.067 46.180 45.100 0.021 0.000 0.787 66 G HN 0.969 nan 8.290 nan 0.000 0.571 67 R N 0.341 120.852 120.500 0.019 0.000 2.758 67 R HA 0.388 4.728 4.340 -0.000 0.000 0.263 67 R C -0.181 176.138 176.300 0.032 0.000 1.010 67 R CA 0.488 56.596 56.100 0.014 0.000 1.114 67 R CB 0.338 30.641 30.300 0.005 0.000 0.985 67 R HN 0.196 nan 8.270 nan 0.000 0.439 68 A N 3.023 125.860 122.820 0.027 0.000 2.391 68 A HA 0.348 4.668 4.320 -0.000 0.000 0.316 68 A C 0.433 178.040 177.584 0.038 0.000 1.381 68 A CA -0.497 51.568 52.037 0.046 0.000 0.998 68 A CB -0.081 18.945 19.000 0.043 0.000 1.147 68 A HN 0.963 nan 8.150 nan 0.000 0.545 69 R N 0.960 121.509 120.500 0.082 0.000 1.605 69 R HA -0.286 4.054 4.340 -0.000 0.000 0.081 69 R C 0.803 176.760 176.300 -0.571 0.000 0.952 69 R CA 2.460 58.604 56.100 0.074 0.000 1.559 69 R CB -1.683 28.742 30.300 0.209 0.000 0.408 69 R HN 1.928 nan 8.270 nan 0.000 0.599 70 S N -0.851 114.604 115.700 -0.408 0.000 3.783 70 S HA -0.110 4.360 4.470 -0.000 0.000 0.497 70 S C 0.931 174.932 174.600 -0.999 0.000 0.804 70 S CA 1.273 59.177 58.200 -0.493 0.000 1.361 70 S CB -1.259 61.788 63.200 -0.256 0.000 0.873 70 S HN 0.950 nan 8.310 nan 0.000 0.671 71 G N 1.224 109.668 108.800 -0.594 0.000 2.442 71 G HA2 0.222 4.182 3.960 -0.000 0.000 0.219 71 G HA3 0.222 4.182 3.960 -0.000 0.000 0.219 71 G C 0.474 175.219 174.900 -0.258 0.000 1.141 71 G CA 0.942 45.905 45.100 -0.227 0.000 0.763 71 G HN 1.463 nan 8.290 nan 0.000 0.554 72 S N -2.034 113.370 115.700 -0.494 0.000 2.548 72 S HA 0.228 4.698 4.470 -0.000 0.000 0.278 72 S C -0.100 174.000 174.600 -0.834 0.000 1.150 72 S CA -0.742 57.181 58.200 -0.461 0.000 0.907 72 S CB 1.189 64.224 63.200 -0.274 0.000 1.108 72 S HN 0.225 nan 8.310 nan 0.000 0.459 73 I N 3.907 124.089 120.570 -0.646 0.000 3.384 73 I HA 0.074 4.244 4.170 -0.000 0.000 0.310 73 I C 0.983 176.596 176.117 -0.841 0.000 1.279 73 I CA 1.468 62.325 61.300 -0.738 0.000 1.283 73 I CB -0.433 37.476 38.000 -0.152 0.000 1.011 73 I HN 0.569 nan 8.210 nan 0.000 0.566 74 K N -0.749 119.168 120.400 -0.806 0.000 2.529 74 K HA 0.199 4.519 4.320 -0.000 0.000 0.215 74 K C 0.696 177.136 176.600 -0.267 0.000 1.286 74 K CA 0.253 56.309 56.287 -0.385 0.000 0.997 74 K CB 0.408 32.779 32.500 -0.213 0.000 1.063 74 K HN 0.346 nan 8.250 nan 0.000 0.590 75 S N 2.058 117.537 115.700 -0.369 0.000 2.558 75 S HA 0.031 4.501 4.470 -0.000 0.000 0.287 75 S C -2.059 172.557 174.600 0.027 0.000 1.321 75 S CA -0.825 57.288 58.200 -0.146 0.000 1.048 75 S CB 0.307 63.423 63.200 -0.141 0.000 0.844 75 S HN -0.100 nan 8.310 nan 0.000 0.512 76 P HA -0.017 nan 4.420 nan 0.000 0.228 76 P C 0.752 178.108 177.300 0.093 0.000 1.151 76 P CA 0.650 63.772 63.100 0.037 0.000 0.770 76 P CB -0.154 31.530 31.700 -0.026 0.000 0.786 77 I N -4.007 116.646 120.570 0.139 0.000 3.646 77 I HA 0.022 4.192 4.170 -0.000 0.000 0.301 77 I C 0.982 177.258 176.117 0.265 0.000 1.276 77 I CA 0.194 61.594 61.300 0.167 0.000 1.254 77 I CB -1.045 37.056 38.000 0.169 0.000 1.020 77 I HN 0.079 nan 8.210 nan 0.000 0.473 78 W N 1.977 123.252 121.300 -0.043 0.000 2.481 78 W HA 0.303 4.963 4.660 -0.000 0.000 0.369 78 W C 1.154 177.653 176.519 -0.034 0.000 1.235 78 W CA -0.729 56.589 57.345 -0.045 0.000 1.344 78 W CB 1.853 31.283 29.460 -0.051 0.000 1.360 78 W HN -0.063 nan 8.180 nan 0.000 0.658 79 R N 0.035 120.498 120.500 -0.062 0.000 2.225 79 R HA 0.079 4.419 4.340 -0.000 0.000 0.139 79 R C 0.160 176.540 176.300 0.134 0.000 0.745 79 R CA 0.178 56.274 56.100 -0.007 0.000 1.634 79 R CB -0.529 29.711 30.300 -0.099 0.000 1.019 79 R HN 0.488 nan 8.270 nan 0.000 0.629 80 S N 0.094 115.850 115.700 0.094 0.000 3.866 80 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 80 S C 0.166 174.841 174.600 0.125 0.000 0.711 80 S CA 0.835 59.103 58.200 0.115 0.000 1.361 80 S CB -1.818 61.471 63.200 0.149 0.000 1.635 80 S HN 1.024 nan 8.310 nan 0.000 0.388 81 G N 1.406 110.252 108.800 0.077 0.000 3.044 81 G HA2 0.325 4.285 3.960 -0.000 0.000 0.648 81 G HA3 0.325 4.285 3.960 -0.000 0.000 0.648 81 G C 0.461 175.397 174.900 0.060 0.000 1.620 81 G CA -0.064 45.069 45.100 0.054 0.000 1.109 81 G HN 2.303 nan 8.290 nan 0.000 0.587 82 G N -1.159 107.657 108.800 0.028 0.000 2.481 82 G HA2 0.402 4.362 3.960 -0.000 0.000 0.234 82 G HA3 0.402 4.362 3.960 -0.000 0.000 0.234 82 G C -0.320 174.578 174.900 -0.003 0.000 2.038 82 G CA 0.132 45.237 45.100 0.009 0.000 0.899 82 G HN 1.752 nan 8.290 nan 0.000 0.543 83 V N 1.178 121.084 119.914 -0.013 0.000 2.530 83 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 83 V C 1.777 177.826 176.094 -0.075 0.000 1.048 83 V CA 0.724 63.016 62.300 -0.014 0.000 0.997 83 V CB 1.026 32.854 31.823 0.009 0.000 0.987 83 V HN 0.551 nan 8.190 nan 0.000 0.477 84 T N 3.283 117.771 114.554 -0.108 0.000 2.732 84 T HA -0.010 4.340 4.350 -0.000 0.000 0.261 84 T C 0.692 175.035 174.700 -0.594 0.000 1.040 84 T CA 1.767 63.649 62.100 -0.363 0.000 1.145 84 T CB -0.212 68.441 68.868 -0.358 0.000 0.866 84 T HN 0.527 nan 8.240 nan 0.000 0.427 85 F N 1.216 121.174 119.950 0.012 0.000 2.881 85 F HA 0.617 5.144 4.527 0.000 0.000 0.343 85 F C 0.774 176.580 175.800 0.010 0.000 1.233 85 F CA -1.506 56.500 58.000 0.010 0.000 1.262 85 F CB -0.368 38.638 39.000 0.010 0.000 0.980 85 F HN 0.032 nan 8.300 nan 0.000 0.506 86 A N 1.536 124.416 122.820 0.100 0.000 2.568 86 A HA 0.249 4.569 4.320 -0.000 0.000 0.273 86 A C 0.814 178.447 177.584 0.083 0.000 0.978 86 A CA 0.667 52.748 52.037 0.073 0.000 0.946 86 A CB -0.683 18.336 19.000 0.032 0.000 0.842 86 A HN 0.525 nan 8.150 nan 0.000 0.484 87 A N 4.953 127.820 122.820 0.079 0.000 2.354 87 A HA 0.624 4.944 4.320 -0.000 0.000 0.269 87 A C 0.785 178.393 177.584 0.040 0.000 1.109 87 A CA -0.657 51.416 52.037 0.060 0.000 0.800 87 A CB 0.347 19.381 19.000 0.056 0.000 1.045 87 A HN 0.860 nan 8.150 nan 0.000 0.489 88 R N 1.058 121.574 120.500 0.026 0.000 2.541 88 R HA 0.404 4.744 4.340 -0.000 0.000 0.254 88 R C -2.640 173.665 176.300 0.008 0.000 1.130 88 R CA -2.272 53.837 56.100 0.016 0.000 1.152 88 R CB -1.129 29.176 30.300 0.009 0.000 1.222 88 R HN 0.395 nan 8.270 nan 0.000 0.579 89 P HA -0.103 nan 4.420 nan 0.000 0.263 89 P C -0.512 176.772 177.300 -0.028 0.000 1.162 89 P CA 0.700 63.802 63.100 0.002 0.000 0.758 89 P CB 0.373 32.073 31.700 0.001 0.000 0.773 90 Q N 2.339 122.114 119.800 -0.040 0.000 2.342 90 Q HA 0.473 4.813 4.340 -0.000 0.000 0.267 90 Q C -1.482 174.340 176.000 -0.296 0.000 1.038 90 Q CA -0.562 55.133 55.803 -0.181 0.000 0.832 90 Q CB 1.339 29.967 28.738 -0.184 0.000 1.323 90 Q HN 0.291 nan 8.270 nan 0.000 0.448 91 D N 1.007 121.161 120.400 -0.411 0.000 2.549 91 D HA 0.276 4.916 4.640 -0.000 0.000 0.251 91 D C -0.783 175.304 176.300 -0.354 0.000 1.153 91 D CA -0.331 53.501 54.000 -0.280 0.000 0.861 91 D CB 0.635 41.363 40.800 -0.120 0.000 1.207 91 D HN 0.712 nan 8.370 nan 0.000 0.543 92 H N 0.948 120.017 119.070 -0.001 0.000 2.594 92 H HA 0.327 4.883 4.556 -0.000 0.000 0.279 92 H C 0.101 175.426 175.328 -0.005 0.000 1.042 92 H CA -0.377 55.671 56.048 -0.000 0.000 1.177 92 H CB 0.449 30.215 29.762 0.006 0.000 1.524 92 H HN 0.154 nan 8.280 nan 0.000 0.537 93 S N 3.174 118.915 115.700 0.068 0.000 2.589 93 S HA -0.026 4.444 4.470 -0.000 0.000 0.306 93 S C 0.414 175.024 174.600 0.016 0.000 1.221 93 S CA -0.240 57.977 58.200 0.029 0.000 1.159 93 S CB 0.162 63.361 63.200 -0.003 0.000 0.990 93 S HN 0.326 nan 8.310 nan 0.000 0.514 94 Q N 2.614 122.426 119.800 0.020 0.000 2.394 94 Q HA 0.090 4.430 4.340 -0.000 0.000 0.248 94 Q C 1.374 177.371 176.000 -0.004 0.000 0.992 94 Q CA -0.160 55.651 55.803 0.013 0.000 0.888 94 Q CB 0.563 29.314 28.738 0.022 0.000 1.257 94 Q HN 0.650 nan 8.270 nan 0.000 0.462 95 K N 0.992 121.390 120.400 -0.003 0.000 2.147 95 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 95 K C -0.196 176.394 176.600 -0.017 0.000 1.049 95 K CA 0.582 56.862 56.287 -0.012 0.000 0.936 95 K CB 0.094 32.590 32.500 -0.007 0.000 0.722 95 K HN 0.456 nan 8.250 nan 0.000 0.446 96 V N 2.152 122.066 119.914 -0.000 0.000 3.973 96 V HA -0.218 3.902 4.120 -0.000 0.000 0.478 96 V C -0.376 175.727 176.094 0.015 0.000 0.682 96 V CA 0.571 62.880 62.300 0.015 0.000 1.931 96 V CB -1.327 30.491 31.823 -0.009 0.000 2.329 96 V HN 0.561 nan 8.190 nan 0.000 0.500 97 N N 4.492 123.214 118.700 0.037 0.000 2.416 97 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 97 N C 0.395 175.939 175.510 0.057 0.000 1.195 97 N CA -0.071 52.999 53.050 0.034 0.000 0.943 97 N CB 0.760 39.267 38.487 0.033 0.000 1.115 97 N HN 0.788 nan 8.380 nan 0.000 0.481 98 K N 3.980 124.398 120.400 0.031 0.000 2.021 98 K HA -0.045 4.275 4.320 -0.000 0.000 0.238 98 K C 0.467 177.109 176.600 0.070 0.000 1.149 98 K CA 0.518 56.830 56.287 0.042 0.000 1.105 98 K CB -0.017 32.479 32.500 -0.007 0.000 1.246 98 K HN 0.699 nan 8.250 nan 0.000 0.307 99 K N 2.023 122.489 120.400 0.111 0.000 1.122 99 K HA -0.027 4.293 4.320 -0.000 0.000 0.071 99 K C 0.744 177.387 176.600 0.072 0.000 2.379 99 K CA 0.146 56.483 56.287 0.083 0.000 0.982 99 K CB -0.542 31.987 32.500 0.048 0.000 2.642 99 K HN 0.407 nan 8.250 nan 0.000 0.324 100 M N 0.336 119.985 119.600 0.081 0.000 2.514 100 M HA 0.084 4.564 4.480 -0.000 0.000 0.258 100 M C 1.566 177.916 176.300 0.083 0.000 1.119 100 M CA 0.714 56.050 55.300 0.060 0.000 1.111 100 M CB -0.016 32.614 32.600 0.050 0.000 1.390 100 M HN 0.270 nan 8.290 nan 0.000 0.475 101 Y N 1.326 121.631 120.300 0.010 0.000 2.263 101 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 101 Y C 2.153 178.063 175.900 0.017 0.000 1.130 101 Y CA 1.567 59.679 58.100 0.019 0.000 1.179 101 Y CB 0.006 38.477 38.460 0.018 0.000 0.998 101 Y HN 0.006 nan 8.280 nan 0.000 0.532 102 R N -0.252 120.241 120.500 -0.013 0.000 2.052 102 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 102 R C 2.624 178.854 176.300 -0.116 0.000 1.149 102 R CA 1.014 57.051 56.100 -0.106 0.000 0.962 102 R CB -1.034 29.297 30.300 0.052 0.000 0.856 102 R HN 0.428 nan 8.270 nan 0.000 0.433 103 G N 0.308 109.079 108.800 -0.049 0.000 2.537 103 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 103 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 103 G C 1.261 176.120 174.900 -0.069 0.000 1.111 103 G CA 1.004 46.076 45.100 -0.047 0.000 0.748 103 G HN 0.428 nan 8.290 nan 0.000 0.564 104 A N 0.006 122.768 122.820 -0.098 0.000 1.942 104 A HA 0.354 4.674 4.320 -0.000 0.000 0.209 104 A C 2.125 179.628 177.584 -0.136 0.000 1.214 104 A CA 0.437 52.417 52.037 -0.094 0.000 0.686 104 A CB -0.329 18.627 19.000 -0.073 0.000 0.871 104 A HN 0.258 nan 8.150 nan 0.000 0.460 105 L N 0.295 121.366 121.223 -0.253 0.000 2.189 105 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 105 L C 1.887 178.633 176.870 -0.207 0.000 1.097 105 L CA 2.085 56.758 54.840 -0.278 0.000 0.764 105 L CB -0.665 41.132 42.059 -0.437 0.000 0.900 105 L HN 0.451 nan 8.230 nan 0.000 0.436 106 K N -1.069 119.216 120.400 -0.193 0.000 2.076 106 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 106 K C 2.093 178.577 176.600 -0.193 0.000 1.051 106 K CA 1.428 57.575 56.287 -0.235 0.000 0.949 106 K CB -0.095 32.295 32.500 -0.184 0.000 0.726 106 K HN 0.175 nan 8.250 nan 0.000 0.443 107 S N 1.289 116.946 115.700 -0.071 0.000 2.387 107 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 107 S C 1.729 176.393 174.600 0.107 0.000 1.026 107 S CA 0.558 58.795 58.200 0.061 0.000 0.972 107 S CB -0.069 63.223 63.200 0.154 0.000 0.814 107 S HN 0.233 nan 8.310 nan 0.000 0.477 108 I N 1.070 121.680 120.570 0.066 0.000 3.176 108 I HA -0.010 4.160 4.170 -0.000 0.000 0.275 108 I C 1.343 177.431 176.117 -0.050 0.000 1.298 108 I CA 0.871 62.203 61.300 0.053 0.000 1.445 108 I CB -0.157 37.859 38.000 0.027 0.000 1.075 108 I HN 0.235 nan 8.210 nan 0.000 0.482 109 L N -0.748 120.403 121.223 -0.120 0.000 2.433 109 L HA 0.137 4.477 4.340 -0.000 0.000 0.200 109 L C 2.473 179.234 176.870 -0.182 0.000 1.059 109 L CA 1.212 55.946 54.840 -0.177 0.000 0.835 109 L CB -0.433 41.427 42.059 -0.332 0.000 1.076 109 L HN -0.045 nan 8.230 nan 0.000 0.481 110 S N -0.276 115.273 115.700 -0.252 0.000 2.356 110 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 110 S C 1.754 176.328 174.600 -0.043 0.000 1.032 110 S CA 1.169 59.295 58.200 -0.124 0.000 1.005 110 S CB -0.197 62.934 63.200 -0.114 0.000 0.867 110 S HN 0.392 nan 8.310 nan 0.000 0.449 111 E N 1.110 121.243 120.200 -0.112 0.000 2.204 111 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 111 E C 1.786 178.295 176.600 -0.152 0.000 0.990 111 E CA 0.408 56.682 56.400 -0.210 0.000 0.821 111 E CB -0.253 29.120 29.700 -0.545 0.000 0.750 111 E HN 0.302 nan 8.360 nan 0.000 0.477 112 L N 0.471 121.637 121.223 -0.095 0.000 2.376 112 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 112 L C 2.067 178.946 176.870 0.016 0.000 1.133 112 L CA 0.874 55.689 54.840 -0.041 0.000 0.816 112 L CB -0.207 41.839 42.059 -0.020 0.000 0.933 112 L HN 0.020 nan 8.230 nan 0.000 0.449 113 V N -1.190 118.758 119.914 0.057 0.000 3.523 113 V HA 0.015 4.135 4.120 -0.000 0.000 0.255 113 V C 2.448 178.565 176.094 0.038 0.000 1.226 113 V CA 0.353 62.708 62.300 0.092 0.000 1.092 113 V CB 0.179 32.143 31.823 0.235 0.000 0.817 113 V HN 0.343 nan 8.190 nan 0.000 0.458 114 R N -0.236 120.272 120.500 0.012 0.000 2.066 114 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 114 R C 1.296 177.580 176.300 -0.026 0.000 1.131 114 R CA 1.005 57.100 56.100 -0.009 0.000 0.955 114 R CB -0.106 30.175 30.300 -0.030 0.000 0.851 114 R HN 0.362 nan 8.270 nan 0.000 0.432 115 Q N 1.648 121.422 119.800 -0.044 0.000 2.414 115 Q HA -0.023 4.317 4.340 -0.000 0.000 0.286 115 Q C -0.636 175.347 176.000 -0.028 0.000 0.941 115 Q CA 0.295 56.073 55.803 -0.043 0.000 0.951 115 Q CB -0.122 28.579 28.738 -0.062 0.000 1.188 115 Q HN 0.396 nan 8.270 nan 0.000 0.418 116 D N -1.053 119.336 120.400 -0.019 0.000 2.814 116 D HA -0.269 4.371 4.640 -0.000 0.000 0.225 116 D C 0.410 176.700 176.300 -0.016 0.000 1.170 116 D CA 0.834 54.824 54.000 -0.017 0.000 0.638 116 D CB -0.997 39.791 40.800 -0.021 0.000 1.050 116 D HN 0.218 nan 8.370 nan 0.000 0.418 117 R N -1.050 119.443 120.500 -0.012 0.000 2.363 117 R HA 0.390 4.730 4.340 -0.000 0.000 0.236 117 R C -0.225 176.076 176.300 0.001 0.000 0.966 117 R CA -0.334 55.762 56.100 -0.007 0.000 1.100 117 R CB 0.054 30.348 30.300 -0.010 0.000 1.125 117 R HN 0.300 nan 8.270 nan 0.000 0.514 118 L N 1.442 122.666 121.223 0.001 0.000 2.372 118 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 118 L C -0.830 176.024 176.870 -0.027 0.000 0.989 118 L CA -0.772 54.070 54.840 0.003 0.000 0.841 118 L CB 1.623 43.707 42.059 0.041 0.000 1.225 118 L HN 0.118 nan 8.230 nan 0.000 0.414 119 I N 3.857 124.400 120.570 -0.044 0.000 2.361 119 I HA 0.435 4.605 4.170 -0.000 0.000 0.282 119 I C -0.275 175.787 176.117 -0.092 0.000 1.075 119 I CA -0.762 60.493 61.300 -0.075 0.000 1.205 119 I CB 1.324 39.266 38.000 -0.097 0.000 1.406 119 I HN 0.340 nan 8.210 nan 0.000 0.481 120 V N 7.730 127.595 119.914 -0.082 0.000 2.637 120 V HA 0.457 4.577 4.120 -0.000 0.000 0.296 120 V C 0.154 176.194 176.094 -0.091 0.000 1.046 120 V CA 0.116 62.369 62.300 -0.079 0.000 1.066 120 V CB 1.450 33.223 31.823 -0.082 0.000 0.968 120 V HN 0.645 nan 8.190 nan 0.000 0.483 121 V N 3.536 123.403 119.914 -0.078 0.000 2.567 121 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 121 V C -0.209 175.890 176.094 0.009 0.000 1.047 121 V CA -0.860 61.395 62.300 -0.075 0.000 0.880 121 V CB 1.473 33.171 31.823 -0.208 0.000 1.009 121 V HN 0.971 nan 8.190 nan 0.000 0.429 122 E N 4.923 125.132 120.200 0.015 0.000 2.271 122 E HA 0.095 4.445 4.350 -0.000 0.000 0.255 122 E C 0.156 176.803 176.600 0.079 0.000 1.177 122 E CA 0.276 56.698 56.400 0.036 0.000 0.946 122 E CB 0.027 29.739 29.700 0.020 0.000 1.009 122 E HN 0.872 nan 8.360 nan 0.000 0.451 123 K N 4.105 124.560 120.400 0.091 0.000 6.228 123 K HA -0.219 4.101 4.320 -0.000 0.000 0.581 123 K C -2.073 174.639 176.600 0.187 0.000 1.437 123 K CA 0.564 56.912 56.287 0.103 0.000 1.549 123 K CB -0.989 31.549 32.500 0.063 0.000 1.807 123 K HN 0.543 nan 8.250 nan 0.000 0.358 124 F N 3.911 123.863 119.950 0.003 0.000 2.941 124 F HA 0.426 4.953 4.527 -0.000 0.000 0.359 124 F C -0.368 175.436 175.800 0.006 0.000 1.231 124 F CA -0.153 57.849 58.000 0.003 0.000 1.089 124 F CB 1.588 40.588 39.000 0.000 0.000 1.407 124 F HN 0.359 nan 8.300 nan 0.000 0.538 125 S N 2.537 118.017 115.700 -0.367 0.000 4.094 125 S HA 0.862 5.332 4.470 -0.000 0.000 0.236 125 S C -1.194 173.149 174.600 -0.427 0.000 1.056 125 S CA -0.544 57.486 58.200 -0.284 0.000 1.564 125 S CB 1.705 64.835 63.200 -0.117 0.000 1.097 125 S HN 0.454 nan 8.310 nan 0.000 0.734 126 V N 0.603 120.379 119.914 -0.229 0.000 3.314 126 V HA 0.265 4.385 4.120 -0.000 0.000 0.285 126 V C -0.820 175.214 176.094 -0.101 0.000 1.630 126 V CA -0.726 61.459 62.300 -0.192 0.000 1.054 126 V CB 1.831 33.552 31.823 -0.171 0.000 1.191 126 V HN 0.955 nan 8.190 nan 0.000 0.472 127 E N 2.390 122.544 120.200 -0.077 0.000 4.032 127 E HA 0.410 4.760 4.350 -0.000 0.000 0.574 127 E C 0.360 176.945 176.600 -0.026 0.000 0.258 127 E CA 0.468 56.841 56.400 -0.046 0.000 3.629 127 E CB -0.126 29.551 29.700 -0.038 0.000 2.366 127 E HN 1.012 nan 8.360 nan 0.000 0.316 128 A N 0.507 123.317 122.820 -0.017 0.000 2.247 128 A HA 0.476 4.796 4.320 -0.000 0.000 0.313 128 A C -2.311 175.273 177.584 -0.000 0.000 1.109 128 A CA -1.727 50.307 52.037 -0.005 0.000 0.890 128 A CB -0.280 18.718 19.000 -0.004 0.000 1.239 128 A HN 0.260 nan 8.150 nan 0.000 0.506 129 P HA 0.014 nan 4.420 nan 0.000 0.247 129 P C -0.970 176.332 177.300 0.003 0.000 1.141 129 P CA 1.033 64.141 63.100 0.012 0.000 0.858 129 P CB -0.058 31.651 31.700 0.015 0.000 0.804 130 K N 2.053 122.452 120.400 -0.001 0.000 2.764 130 K HA 0.167 4.487 4.320 -0.000 0.000 0.239 130 K C 0.222 176.817 176.600 -0.009 0.000 1.048 130 K CA -0.177 56.106 56.287 -0.006 0.000 1.057 130 K CB 0.854 33.349 32.500 -0.009 0.000 1.251 130 K HN 0.253 nan 8.250 nan 0.000 0.524 131 T N -1.515 113.032 114.554 -0.012 0.000 3.330 131 T HA 0.194 4.544 4.350 -0.000 0.000 0.249 131 T C 0.779 175.467 174.700 -0.021 0.000 0.980 131 T CA 0.022 62.109 62.100 -0.020 0.000 0.920 131 T CB 0.073 68.923 68.868 -0.030 0.000 1.065 131 T HN 0.537 nan 8.240 nan 0.000 0.588 132 K N -0.353 120.040 120.400 -0.013 0.000 2.648 132 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 132 K C 1.109 177.707 176.600 -0.004 0.000 1.721 132 K CA -0.084 56.197 56.287 -0.010 0.000 1.183 132 K CB -0.026 32.468 32.500 -0.010 0.000 1.618 132 K HN 0.331 nan 8.250 nan 0.000 0.595 133 L N 1.430 122.650 121.223 -0.004 0.000 2.062 133 L HA 0.071 4.411 4.340 -0.000 0.000 0.202 133 L C 2.114 178.984 176.870 -0.000 0.000 1.079 133 L CA 0.755 55.593 54.840 -0.003 0.000 0.755 133 L CB -0.201 41.855 42.059 -0.006 0.000 0.913 133 L HN 0.242 nan 8.230 nan 0.000 0.445 134 L N 0.522 121.742 121.223 -0.004 0.000 2.261 134 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 134 L C 2.263 179.142 176.870 0.015 0.000 1.114 134 L CA 1.810 56.649 54.840 -0.000 0.000 0.777 134 L CB -0.854 41.199 42.059 -0.009 0.000 0.910 134 L HN 0.335 nan 8.230 nan 0.000 0.440 135 A N -1.030 121.795 122.820 0.009 0.000 1.832 135 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 135 A C 1.877 179.473 177.584 0.021 0.000 1.204 135 A CA 1.162 53.207 52.037 0.013 0.000 0.606 135 A CB -0.537 18.463 19.000 0.000 0.000 0.849 135 A HN 0.513 nan 8.150 nan 0.000 0.445 136 Q N -0.590 119.220 119.800 0.015 0.000 2.491 136 Q HA 0.018 4.358 4.340 -0.000 0.000 0.214 136 Q C 1.061 177.077 176.000 0.026 0.000 0.970 136 Q CA 0.803 56.617 55.803 0.019 0.000 0.960 136 Q CB 0.126 28.871 28.738 0.012 0.000 0.996 136 Q HN 0.584 nan 8.270 nan 0.000 0.524 137 K N 0.018 120.438 120.400 0.032 0.000 2.334 137 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 137 K C 1.636 178.285 176.600 0.081 0.000 1.045 137 K CA 0.262 56.576 56.287 0.046 0.000 1.004 137 K CB 0.366 32.885 32.500 0.031 0.000 0.837 137 K HN 0.115 nan 8.250 nan 0.000 0.510 138 L N 0.724 121.992 121.223 0.075 0.000 2.162 138 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 138 L C 1.814 178.720 176.870 0.059 0.000 1.086 138 L CA 0.929 55.822 54.840 0.090 0.000 0.778 138 L CB -0.334 41.773 42.059 0.079 0.000 0.928 138 L HN 0.113 nan 8.230 nan 0.000 0.446 139 K N -0.667 119.759 120.400 0.043 0.000 2.442 139 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 139 K C 0.948 177.565 176.600 0.030 0.000 1.042 139 K CA 1.092 57.397 56.287 0.030 0.000 0.958 139 K CB -0.165 32.349 32.500 0.023 0.000 0.766 139 K HN 0.146 nan 8.250 nan 0.000 0.474 140 D N 1.651 122.076 120.400 0.042 0.000 2.084 140 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 140 D C 1.615 177.938 176.300 0.037 0.000 0.985 140 D CA 1.483 55.508 54.000 0.042 0.000 0.826 140 D CB -0.145 40.690 40.800 0.058 0.000 0.978 140 D HN 0.244 nan 8.370 nan 0.000 0.456 141 M N -0.151 119.476 119.600 0.045 0.000 2.557 141 M HA 0.185 4.665 4.480 -0.000 0.000 0.259 141 M C 0.782 177.080 176.300 -0.003 0.000 1.086 141 M CA 0.530 55.835 55.300 0.009 0.000 1.096 141 M CB -0.026 32.559 32.600 -0.024 0.000 1.424 141 M HN 0.070 nan 8.290 nan 0.000 0.488 142 A N -0.189 122.637 122.820 0.011 0.000 3.002 142 A HA -0.119 4.201 4.320 -0.000 0.000 0.272 142 A C -0.417 177.169 177.584 0.004 0.000 1.421 142 A CA 0.003 52.044 52.037 0.007 0.000 0.766 142 A CB -2.386 16.614 19.000 0.000 0.000 1.034 142 A HN 0.324 nan 8.150 nan 0.000 0.541 143 L N 0.100 121.329 121.223 0.011 0.000 2.331 143 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 143 L C 0.496 177.381 176.870 0.025 0.000 1.022 143 L CA 0.367 55.215 54.840 0.013 0.000 0.812 143 L CB 1.626 43.691 42.059 0.009 0.000 1.257 143 L HN 0.668 nan 8.230 nan 0.000 0.435 144 E N -0.504 119.711 120.200 0.025 0.000 2.428 144 E HA 0.393 4.743 4.350 -0.000 0.000 0.259 144 E C -1.110 175.518 176.600 0.047 0.000 0.930 144 E CA -0.858 55.560 56.400 0.029 0.000 0.823 144 E CB 0.814 30.521 29.700 0.011 0.000 1.403 144 E HN 0.394 nan 8.360 nan 0.000 0.415 145 D N 0.006 120.427 120.400 0.035 0.000 2.779 145 D HA -0.131 4.509 4.640 -0.000 0.000 0.223 145 D C -0.711 175.726 176.300 0.228 0.000 1.227 145 D CA 0.579 54.606 54.000 0.046 0.000 0.653 145 D CB -1.036 39.744 40.800 -0.034 0.000 0.973 145 D HN 0.274 nan 8.370 nan 0.000 0.402 146 V N 1.422 121.468 119.914 0.220 0.000 2.649 146 V HA 0.089 4.209 4.120 -0.000 0.000 0.292 146 V C 1.373 177.597 176.094 0.216 0.000 1.055 146 V CA -0.477 61.936 62.300 0.188 0.000 1.023 146 V CB 2.040 33.928 31.823 0.109 0.000 0.992 146 V HN 0.235 nan 8.190 nan 0.000 0.480 147 L N 4.620 125.866 121.223 0.037 0.000 2.379 147 L HA 0.401 4.741 4.340 -0.000 0.000 0.190 147 L C 0.340 177.123 176.870 -0.146 0.000 1.111 147 L CA 0.921 55.632 54.840 -0.214 0.000 0.820 147 L CB 0.233 42.130 42.059 -0.270 0.000 1.046 147 L HN 0.581 nan 8.230 nan 0.000 0.485 148 I N 1.476 122.006 120.570 -0.066 0.000 7.439 148 I HA -0.192 3.978 4.170 -0.000 0.000 0.126 148 I C -0.510 175.583 176.117 -0.039 0.000 1.840 148 I CA 0.512 61.795 61.300 -0.028 0.000 2.037 148 I CB -1.091 36.886 38.000 -0.039 0.000 3.653 148 I HN 0.358 nan 8.210 nan 0.000 0.169 149 I N 7.202 127.774 120.570 0.002 0.000 2.563 149 I HA 0.419 4.589 4.170 -0.000 0.000 0.281 149 I C 0.629 176.773 176.117 0.045 0.000 1.110 149 I CA 0.107 61.415 61.300 0.014 0.000 1.073 149 I CB 1.485 39.485 38.000 -0.000 0.000 1.215 149 I HN 0.751 nan 8.210 nan 0.000 0.460 150 T N 2.417 117.006 114.554 0.058 0.000 4.030 150 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 150 T C 1.018 175.753 174.700 0.060 0.000 1.102 150 T CA 0.433 62.573 62.100 0.068 0.000 1.138 150 T CB 0.529 69.441 68.868 0.073 0.000 2.308 150 T HN 0.581 nan 8.240 nan 0.000 0.456 151 G N -1.504 107.331 108.800 0.057 0.000 2.695 151 G HA2 0.305 4.265 3.960 -0.000 0.000 0.205 151 G HA3 0.305 4.265 3.960 -0.000 0.000 0.205 151 G C 0.937 175.866 174.900 0.048 0.000 1.068 151 G CA 0.500 45.630 45.100 0.050 0.000 0.842 151 G HN 0.711 nan 8.290 nan 0.000 0.628 152 E N -0.750 119.482 120.200 0.053 0.000 2.641 152 E HA 0.165 4.515 4.350 -0.000 0.000 0.201 152 E C 0.127 176.768 176.600 0.068 0.000 0.921 152 E CA -0.279 56.151 56.400 0.049 0.000 1.551 152 E CB 1.018 30.737 29.700 0.032 0.000 1.640 152 E HN 0.084 nan 8.360 nan 0.000 0.906 153 L N 3.575 124.847 121.223 0.081 0.000 2.826 153 L HA -0.171 4.169 4.340 -0.000 0.000 0.520 153 L C -1.230 175.706 176.870 0.111 0.000 1.002 153 L CA 0.479 55.391 54.840 0.121 0.000 1.275 153 L CB -0.035 42.148 42.059 0.206 0.000 1.319 153 L HN 0.350 nan 8.230 nan 0.000 0.648 154 D N 3.613 124.067 120.400 0.091 0.000 2.345 154 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 154 D C 0.438 176.797 176.300 0.098 0.000 1.108 154 D CA -0.369 53.668 54.000 0.061 0.000 0.894 154 D CB 0.957 41.778 40.800 0.036 0.000 1.203 154 D HN 0.571 nan 8.370 nan 0.000 0.430 155 E N 0.489 120.705 120.200 0.026 0.000 2.705 155 E HA -0.048 4.302 4.350 -0.000 0.000 0.272 155 E C -0.135 176.502 176.600 0.062 0.000 1.528 155 E CA -0.029 56.380 56.400 0.014 0.000 1.750 155 E CB -0.225 29.418 29.700 -0.094 0.000 1.439 155 E HN 0.372 nan 8.360 nan 0.000 0.449 156 N N -0.565 118.189 118.700 0.089 0.000 2.782 156 N HA -0.015 4.725 4.740 -0.000 0.000 0.244 156 N C 1.383 176.936 175.510 0.072 0.000 1.029 156 N CA 0.468 53.554 53.050 0.060 0.000 0.999 156 N CB 0.024 38.527 38.487 0.027 0.000 1.634 156 N HN 0.293 nan 8.380 nan 0.000 0.478 157 L N -0.494 120.771 121.223 0.070 0.000 2.156 157 L HA 0.274 4.614 4.340 -0.000 0.000 0.208 157 L C 1.902 178.816 176.870 0.075 0.000 1.095 157 L CA 1.517 56.385 54.840 0.045 0.000 0.770 157 L CB -1.118 40.950 42.059 0.014 0.000 0.914 157 L HN 0.029 nan 8.230 nan 0.000 0.439 158 F N 0.258 120.206 119.950 -0.003 0.000 2.161 158 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 158 F C 2.086 177.888 175.800 0.003 0.000 1.089 158 F CA 1.473 59.475 58.000 0.003 0.000 1.282 158 F CB -0.195 38.806 39.000 0.003 0.000 1.010 158 F HN 0.191 nan 8.300 nan 0.000 0.485 159 L N -0.521 120.858 121.223 0.260 0.000 2.456 159 L HA 0.156 4.496 4.340 -0.000 0.000 0.224 159 L C 1.180 178.098 176.870 0.081 0.000 1.148 159 L CA 0.896 55.833 54.840 0.161 0.000 0.825 159 L CB -1.410 40.708 42.059 0.099 0.000 0.937 159 L HN 0.113 nan 8.230 nan 0.000 0.450 160 A N -2.169 120.680 122.820 0.048 0.000 2.624 160 A HA 0.698 5.018 4.320 -0.000 0.000 0.267 160 A C 1.356 178.922 177.584 -0.030 0.000 1.282 160 A CA -0.007 52.034 52.037 0.006 0.000 0.934 160 A CB 0.238 19.238 19.000 0.000 0.000 1.510 160 A HN 0.759 nan 8.150 nan 0.000 0.477 161 A N -1.676 121.123 122.820 -0.035 0.000 2.910 161 A HA -0.238 4.082 4.320 -0.000 0.000 0.267 161 A C 1.616 179.166 177.584 -0.057 0.000 1.310 161 A CA 2.074 54.082 52.037 -0.047 0.000 0.934 161 A CB -1.837 17.125 19.000 -0.064 0.000 1.057 161 A HN 0.777 nan 8.150 nan 0.000 0.742 162 R N -0.685 119.788 120.500 -0.045 0.000 2.033 162 R HA 0.065 4.405 4.340 -0.000 0.000 0.219 162 R C 1.721 178.003 176.300 -0.031 0.000 1.223 162 R CA 0.860 56.943 56.100 -0.029 0.000 0.971 162 R CB -0.474 29.828 30.300 0.002 0.000 0.855 162 R HN 0.690 nan 8.270 nan 0.000 0.452 163 N N 0.836 119.508 118.700 -0.045 0.000 2.651 163 N HA -0.092 4.648 4.740 -0.000 0.000 0.193 163 N C -0.175 175.214 175.510 -0.201 0.000 1.149 163 N CA 0.112 53.105 53.050 -0.095 0.000 0.933 163 N CB 0.123 38.565 38.487 -0.076 0.000 0.974 163 N HN 0.001 nan 8.380 nan 0.000 0.448 164 L N 1.847 122.988 121.223 -0.135 0.000 2.260 164 L HA 0.068 4.408 4.340 -0.000 0.000 0.289 164 L C 1.213 178.037 176.870 -0.077 0.000 1.057 164 L CA 0.061 54.816 54.840 -0.143 0.000 0.811 164 L CB 0.744 42.769 42.059 -0.057 0.000 1.184 164 L HN 0.162 nan 8.230 nan 0.000 0.429 165 H N 4.280 123.358 119.070 0.014 0.000 2.568 165 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 165 H C 1.075 176.420 175.328 0.028 0.000 1.033 165 H CA 1.424 57.479 56.048 0.012 0.000 1.148 165 H CB 0.061 29.820 29.762 -0.006 0.000 1.446 165 H HN 0.335 nan 8.280 nan 0.000 0.638 166 K N 0.754 121.256 120.400 0.169 0.000 2.589 166 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 166 K C 0.091 176.804 176.600 0.188 0.000 1.042 166 K CA 0.122 56.461 56.287 0.086 0.000 0.940 166 K CB -0.406 32.114 32.500 0.033 0.000 0.776 166 K HN 0.024 nan 8.250 nan 0.000 0.487 167 V N -0.544 119.474 119.914 0.174 0.000 2.769 167 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 167 V C -1.174 174.986 176.094 0.110 0.000 1.061 167 V CA -0.821 61.576 62.300 0.162 0.000 0.931 167 V CB 2.225 34.096 31.823 0.080 0.000 1.010 167 V HN 0.050 nan 8.190 nan 0.000 0.433 168 D N 1.984 122.408 120.400 0.039 0.000 2.636 168 D HA 0.608 5.248 4.640 -0.000 0.000 0.275 168 D C -1.154 175.039 176.300 -0.177 0.000 1.130 168 D CA -0.001 53.960 54.000 -0.064 0.000 1.031 168 D CB 2.574 43.346 40.800 -0.047 0.000 1.451 168 D HN 0.615 nan 8.370 nan 0.000 0.505 169 V N 0.067 119.788 119.914 -0.320 0.000 2.289 169 V HA 0.751 4.871 4.120 -0.000 0.000 0.272 169 V C -0.230 175.587 176.094 -0.462 0.000 1.026 169 V CA -0.608 61.377 62.300 -0.525 0.000 0.807 169 V CB 0.456 31.643 31.823 -1.060 0.000 1.044 169 V HN 0.381 nan 8.190 nan 0.000 0.443 170 R N 2.651 123.038 120.500 -0.189 0.000 2.905 170 R HA 0.798 5.138 4.340 -0.000 0.000 0.260 170 R C -0.719 175.593 176.300 0.021 0.000 1.086 170 R CA -0.486 55.594 56.100 -0.034 0.000 0.978 170 R CB 2.072 32.344 30.300 -0.045 0.000 1.215 170 R HN 0.862 nan 8.270 nan 0.000 0.480 171 D N -0.643 119.798 120.400 0.068 0.000 3.225 171 D HA 0.283 4.923 4.640 -0.000 0.000 0.294 171 D C 0.375 176.711 176.300 0.060 0.000 1.306 171 D CA -0.448 53.594 54.000 0.069 0.000 1.019 171 D CB 0.440 41.300 40.800 0.100 0.000 1.344 171 D HN 0.406 nan 8.370 nan 0.000 0.615 172 A N 0.436 123.293 122.820 0.062 0.000 1.828 172 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 172 A C 1.516 179.140 177.584 0.067 0.000 1.203 172 A CA 2.320 54.393 52.037 0.061 0.000 0.614 172 A CB -1.613 17.421 19.000 0.057 0.000 0.844 172 A HN 0.684 nan 8.150 nan 0.000 0.445 173 T N -1.936 112.657 114.554 0.065 0.000 2.961 173 T HA 0.472 4.822 4.350 -0.000 0.000 0.270 173 T C 0.507 175.251 174.700 0.074 0.000 0.926 173 T CA 0.342 62.480 62.100 0.064 0.000 1.112 173 T CB 0.045 68.942 68.868 0.049 0.000 0.926 173 T HN 1.586 nan 8.240 nan 0.000 0.612 174 G N 2.293 111.143 108.800 0.083 0.000 2.665 174 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 174 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 174 G C -0.183 174.774 174.900 0.096 0.000 1.002 174 G CA -0.836 44.320 45.100 0.092 0.000 0.893 174 G HN 0.762 nan 8.290 nan 0.000 0.586 175 I N 2.484 123.117 120.570 0.104 0.000 2.581 175 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 175 I C -0.960 175.249 176.117 0.154 0.000 1.129 175 I CA -0.504 60.857 61.300 0.101 0.000 1.397 175 I CB 0.432 38.491 38.000 0.098 0.000 1.399 175 I HN 0.075 nan 8.210 nan 0.000 0.537 176 D N 9.707 130.169 120.400 0.103 0.000 2.471 176 D HA 0.263 4.903 4.640 -0.000 0.000 0.245 176 D C -2.007 174.276 176.300 -0.028 0.000 1.116 176 D CA -1.316 52.768 54.000 0.140 0.000 0.853 176 D CB 1.518 42.390 40.800 0.119 0.000 1.123 176 D HN 0.294 nan 8.370 nan 0.000 0.540 177 P HA -0.137 nan 4.420 nan 0.000 0.229 177 P C 1.435 178.601 177.300 -0.223 0.000 1.150 177 P CA 0.350 63.394 63.100 -0.093 0.000 0.765 177 P CB 0.549 32.257 31.700 0.014 0.000 0.783 178 V N 0.092 119.748 119.914 -0.429 0.000 2.273 178 V HA -0.181 3.939 4.120 -0.000 0.000 0.242 178 V C 2.306 178.331 176.094 -0.115 0.000 1.035 178 V CA 2.582 64.673 62.300 -0.348 0.000 1.013 178 V CB -1.077 30.446 31.823 -0.501 0.000 0.652 178 V HN 0.230 nan 8.190 nan 0.000 0.452 179 S N 0.546 116.179 115.700 -0.112 0.000 2.383 179 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 179 S C 2.011 176.585 174.600 -0.044 0.000 1.026 179 S CA 1.828 59.986 58.200 -0.070 0.000 0.981 179 S CB -0.933 62.011 63.200 -0.426 0.000 0.818 179 S HN 0.584 nan 8.310 nan 0.000 0.472 180 L N -0.048 121.118 121.223 -0.096 0.000 2.043 180 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 180 L C 2.347 179.231 176.870 0.022 0.000 1.075 180 L CA 1.363 56.169 54.840 -0.056 0.000 0.752 180 L CB -0.569 41.456 42.059 -0.057 0.000 0.891 180 L HN 0.345 nan 8.230 nan 0.000 0.432 181 I N -0.608 119.983 120.570 0.036 0.000 3.904 181 I HA 0.149 4.319 4.170 -0.000 0.000 0.333 181 I C 1.567 177.738 176.117 0.089 0.000 1.361 181 I CA 0.195 61.527 61.300 0.052 0.000 1.116 181 I CB 0.201 38.228 38.000 0.045 0.000 1.028 181 I HN 0.031 nan 8.210 nan 0.000 0.398 182 A N -0.425 122.504 122.820 0.182 0.000 2.343 182 A HA 0.384 4.704 4.320 -0.000 0.000 0.223 182 A C 0.069 177.784 177.584 0.219 0.000 1.214 182 A CA 0.124 52.283 52.037 0.204 0.000 0.900 182 A CB -0.075 19.075 19.000 0.250 0.000 0.942 182 A HN 0.185 nan 8.150 nan 0.000 0.507 183 F N -0.463 119.471 119.950 -0.027 0.000 2.495 183 F HA 0.346 4.873 4.527 -0.000 0.000 0.327 183 F C 0.919 176.706 175.800 -0.022 0.000 1.103 183 F CA -1.718 56.269 58.000 -0.022 0.000 0.949 183 F CB 1.393 40.382 39.000 -0.019 0.000 1.142 183 F HN 0.092 nan 8.300 nan 0.000 0.457 184 D N 1.600 122.056 120.400 0.093 0.000 2.269 184 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 184 D C -0.252 176.082 176.300 0.057 0.000 0.963 184 D CA 1.072 55.100 54.000 0.045 0.000 0.864 184 D CB 0.402 41.203 40.800 0.002 0.000 0.936 184 D HN 0.493 nan 8.370 nan 0.000 0.505 185 K N 0.570 121.028 120.400 0.098 0.000 2.637 185 K HA 0.287 4.607 4.320 -0.000 0.000 0.248 185 K C -1.148 175.500 176.600 0.081 0.000 0.971 185 K CA -0.528 55.799 56.287 0.066 0.000 0.858 185 K CB 3.158 35.681 32.500 0.040 0.000 1.170 185 K HN -0.222 nan 8.250 nan 0.000 0.443 186 V N 4.057 123.995 119.914 0.039 0.000 2.539 186 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 186 V C 0.870 176.956 176.094 -0.013 0.000 1.045 186 V CA -0.205 62.096 62.300 0.002 0.000 0.945 186 V CB 1.551 33.363 31.823 -0.019 0.000 0.993 186 V HN 0.637 nan 8.190 nan 0.000 0.464 187 V N 5.968 125.871 119.914 -0.019 0.000 2.298 187 V HA 0.098 4.218 4.120 -0.000 0.000 0.226 187 V C 1.256 177.337 176.094 -0.020 0.000 1.053 187 V CA 1.295 63.582 62.300 -0.021 0.000 1.029 187 V CB -0.520 31.317 31.823 0.023 0.000 0.659 187 V HN 1.049 nan 8.190 nan 0.000 0.470 188 M N 0.784 120.387 119.600 0.005 0.000 4.047 188 M HA -0.158 4.322 4.480 -0.000 0.000 0.157 188 M C -0.047 176.264 176.300 0.019 0.000 1.532 188 M CA 0.594 55.905 55.300 0.017 0.000 1.097 188 M CB -0.417 32.193 32.600 0.017 0.000 1.346 188 M HN 0.774 nan 8.290 nan 0.000 0.191 189 T N 2.096 116.678 114.554 0.047 0.000 2.922 189 T HA 0.837 5.187 4.350 -0.000 0.000 0.281 189 T C 1.135 175.856 174.700 0.035 0.000 1.005 189 T CA -0.325 61.810 62.100 0.059 0.000 0.982 189 T CB 1.561 70.496 68.868 0.112 0.000 1.158 189 T HN 0.990 nan 8.240 nan 0.000 0.566 190 A N 0.413 123.253 122.820 0.034 0.000 1.917 190 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 190 A C 2.026 179.622 177.584 0.021 0.000 1.182 190 A CA 2.301 54.347 52.037 0.016 0.000 0.633 190 A CB -1.422 17.590 19.000 0.019 0.000 0.819 190 A HN 0.958 nan 8.150 nan 0.000 0.448 191 D N -0.299 120.121 120.400 0.034 0.000 2.106 191 D HA -0.113 4.527 4.640 -0.000 0.000 0.191 191 D C 2.214 178.536 176.300 0.036 0.000 0.997 191 D CA 1.808 55.828 54.000 0.034 0.000 0.834 191 D CB -0.383 40.441 40.800 0.040 0.000 0.956 191 D HN 0.364 nan 8.370 nan 0.000 0.448 192 A N 0.103 122.948 122.820 0.042 0.000 1.884 192 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 192 A C 2.551 180.165 177.584 0.051 0.000 1.197 192 A CA 2.370 54.436 52.037 0.048 0.000 0.637 192 A CB -1.049 17.981 19.000 0.050 0.000 0.827 192 A HN 0.218 nan 8.150 nan 0.000 0.450 193 V N 0.007 119.944 119.914 0.039 0.000 2.688 193 V HA -0.298 3.822 4.120 -0.000 0.000 0.256 193 V C 2.303 178.419 176.094 0.036 0.000 1.084 193 V CA 2.319 64.640 62.300 0.035 0.000 1.103 193 V CB -0.899 30.912 31.823 -0.020 0.000 0.688 193 V HN 0.548 nan 8.190 nan 0.000 0.480 194 K N 0.304 120.722 120.400 0.030 0.000 1.973 194 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 194 K C 2.345 178.968 176.600 0.038 0.000 1.045 194 K CA 1.740 58.044 56.287 0.027 0.000 0.937 194 K CB -0.265 32.248 32.500 0.022 0.000 0.721 194 K HN 0.446 nan 8.250 nan 0.000 0.438 195 Q N 0.568 120.393 119.800 0.042 0.000 2.119 195 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 195 Q C 1.981 178.015 176.000 0.057 0.000 0.972 195 Q CA 0.980 56.811 55.803 0.045 0.000 0.847 195 Q CB -0.282 28.482 28.738 0.044 0.000 0.903 195 Q HN 0.040 nan 8.270 nan 0.000 0.433 196 V N 1.119 121.075 119.914 0.069 0.000 3.078 196 V HA -0.191 3.929 4.120 -0.000 0.000 0.265 196 V C 2.069 178.229 176.094 0.109 0.000 1.122 196 V CA 1.626 63.979 62.300 0.088 0.000 1.141 196 V CB -0.506 31.379 31.823 0.104 0.000 0.735 196 V HN 0.350 nan 8.190 nan 0.000 0.498 197 E N 1.167 121.424 120.200 0.095 0.000 2.150 197 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 197 E C 2.022 178.671 176.600 0.081 0.000 0.985 197 E CA 1.586 58.046 56.400 0.099 0.000 0.814 197 E CB 0.040 29.776 29.700 0.060 0.000 0.752 197 E HN 0.686 nan 8.360 nan 0.000 0.466 198 E N -1.451 118.787 120.200 0.063 0.000 2.641 198 E HA 0.157 4.507 4.350 -0.000 0.000 0.224 198 E C 1.365 177.995 176.600 0.049 0.000 0.951 198 E CA -0.191 56.240 56.400 0.051 0.000 1.102 198 E CB 0.097 29.821 29.700 0.040 0.000 1.091 198 E HN 0.272 nan 8.360 nan 0.000 0.507 199 M N 0.325 119.959 119.600 0.056 0.000 2.081 199 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 199 M C 1.382 177.716 176.300 0.057 0.000 1.075 199 M CA 1.127 56.462 55.300 0.058 0.000 1.133 199 M CB 0.138 32.778 32.600 0.066 0.000 1.330 199 M HN 0.200 nan 8.290 nan 0.000 0.414 200 L N 1.051 122.303 121.223 0.048 0.000 2.261 200 L HA -0.055 4.285 4.340 -0.000 0.000 0.216 200 L C 1.335 178.222 176.870 0.027 0.000 1.114 200 L CA 1.313 56.167 54.840 0.024 0.000 0.777 200 L CB -2.211 39.840 42.059 -0.012 0.000 0.910 200 L HN 0.637 nan 8.230 nan 0.000 0.440 201 A N 0.000 122.843 122.820 0.039 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.059 52.037 0.036 0.000 0.836 201 A CB 0.000 19.020 19.000 0.033 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486