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 1nks_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIGIVTGIP GVGKSTVLAK VKEILDNQGI NNKIINYGDF MLATALKLGY DATA SEQUENCE AKDRDEMRKL SVEKQKKLQI DAAKGIAEEA RAGGEGYLFI DTHAVIRTPS DATA SEQUENCE GYLPGLPSYV ITEINPSVIF LLEADPKIIL SRQKRDTTRN RNDYSDESVI DATA SEQUENCE LETINFARYA ATASAVLAGS TVKVIVNVEG DPSIAANEII RSMK 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 K N 1.945 122.363 120.400 0.029 0.000 2.298 2 K HA 0.623 4.943 4.320 0.000 0.000 0.280 2 K C -1.061 175.513 176.600 -0.043 0.000 1.032 2 K CA -0.129 56.182 56.287 0.039 0.000 0.958 2 K CB 0.854 33.442 32.500 0.147 0.000 0.978 2 K HN 0.502 nan 8.250 nan 0.000 0.472 3 I N 1.640 122.165 120.570 -0.075 0.000 2.392 3 I HA 0.315 4.485 4.170 0.000 0.000 0.295 3 I C 0.568 176.615 176.117 -0.117 0.000 0.985 3 I CA -0.504 60.725 61.300 -0.119 0.000 1.221 3 I CB 1.896 39.845 38.000 -0.085 0.000 1.366 3 I HN 0.596 nan 8.210 nan 0.000 0.467 4 G N 6.371 115.098 108.800 -0.122 0.000 2.617 4 G HA2 0.717 4.677 3.960 0.000 0.000 0.306 4 G HA3 0.717 4.677 3.960 0.000 0.000 0.306 4 G C -1.000 174.012 174.900 0.185 0.000 1.360 4 G CA -0.471 44.670 45.100 0.068 0.000 0.983 4 G HN 0.458 nan 8.290 nan 0.000 0.496 5 I N 1.977 122.624 120.570 0.129 0.000 2.339 5 I HA 0.249 4.419 4.170 0.000 0.000 0.290 5 I C -0.320 175.953 176.117 0.260 0.000 0.994 5 I CA -0.896 60.481 61.300 0.128 0.000 1.191 5 I CB 1.999 39.990 38.000 -0.014 0.000 1.343 5 I HN 0.016 nan 8.210 nan 0.000 0.458 6 V N 5.601 125.664 119.914 0.248 0.000 2.333 6 V HA 0.325 4.445 4.120 0.000 0.000 0.274 6 V C 0.480 176.616 176.094 0.070 0.000 1.028 6 V CA -0.374 62.049 62.300 0.205 0.000 0.851 6 V CB 1.129 33.004 31.823 0.086 0.000 1.000 6 V HN 0.866 nan 8.190 nan 0.000 0.456 7 T N 1.742 116.338 114.554 0.070 0.000 2.950 7 T HA 0.938 5.288 4.350 0.000 0.000 0.288 7 T C -0.065 174.657 174.700 0.037 0.000 1.035 7 T CA -0.424 61.686 62.100 0.016 0.000 1.028 7 T CB 2.223 71.106 68.868 0.024 0.000 1.109 7 T HN 1.049 nan 8.240 nan 0.000 0.514 8 G N 0.741 109.572 108.800 0.051 0.000 2.667 8 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 8 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 8 G C -0.940 174.043 174.900 0.139 0.000 1.467 8 G CA -1.097 44.046 45.100 0.071 0.000 0.852 8 G HN 1.125 nan 8.290 nan 0.000 0.521 9 I N -0.437 120.215 120.570 0.136 0.000 2.532 9 I HA 0.511 4.682 4.170 0.000 0.000 0.292 9 I C -2.211 174.034 176.117 0.213 0.000 1.014 9 I CA -2.553 58.868 61.300 0.203 0.000 1.340 9 I CB 1.242 39.361 38.000 0.198 0.000 1.422 9 I HN 0.103 nan 8.210 nan 0.000 0.528 10 P HA 0.076 nan 4.420 nan 0.000 0.258 10 P C 0.782 178.174 177.300 0.153 0.000 1.187 10 P CA 0.812 63.979 63.100 0.112 0.000 0.767 10 P CB 0.353 32.026 31.700 -0.046 0.000 0.770 11 G N 1.769 110.637 108.800 0.112 0.000 2.296 11 G HA2 -0.225 3.735 3.960 0.000 0.000 0.188 11 G HA3 -0.225 3.735 3.960 0.000 0.000 0.188 11 G C 0.600 175.555 174.900 0.092 0.000 1.000 11 G CA 0.028 45.200 45.100 0.120 0.000 0.672 11 G HN 0.370 nan 8.290 nan 0.000 0.483 12 V N 0.540 120.503 119.914 0.081 0.000 3.306 12 V HA 0.492 4.612 4.120 0.000 0.000 0.264 12 V C 2.054 178.162 176.094 0.024 0.000 1.149 12 V CA 1.268 63.597 62.300 0.049 0.000 1.143 12 V CB -0.363 31.485 31.823 0.041 0.000 0.767 12 V HN 2.019 nan 8.190 nan 0.000 0.476 13 G N 0.907 109.721 108.800 0.023 0.000 2.207 13 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 13 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 13 G C 0.745 175.637 174.900 -0.014 0.000 1.053 13 G CA 0.446 45.548 45.100 0.002 0.000 0.764 13 G HN 0.374 nan 8.290 nan 0.000 0.495 14 K N 0.298 120.694 120.400 -0.007 0.000 2.057 14 K HA -0.081 4.239 4.320 0.000 0.000 0.206 14 K C 2.663 179.237 176.600 -0.042 0.000 1.050 14 K CA 1.850 58.120 56.287 -0.029 0.000 0.935 14 K CB -0.240 32.248 32.500 -0.019 0.000 0.715 14 K HN 0.475 nan 8.250 nan 0.000 0.439 15 S N 0.372 116.057 115.700 -0.025 0.000 2.368 15 S HA -0.127 4.343 4.470 0.000 0.000 0.225 15 S C 1.974 176.551 174.600 -0.038 0.000 1.030 15 S CA 1.930 60.114 58.200 -0.027 0.000 0.999 15 S CB -0.705 62.488 63.200 -0.011 0.000 0.844 15 S HN 0.384 nan 8.310 nan 0.000 0.459 16 T N 2.590 117.123 114.554 -0.034 0.000 2.684 16 T HA -0.064 4.286 4.350 0.000 0.000 0.267 16 T C 1.984 176.646 174.700 -0.063 0.000 1.036 16 T CA 1.380 63.456 62.100 -0.040 0.000 1.148 16 T CB -0.676 68.174 68.868 -0.030 0.000 0.863 16 T HN 0.235 nan 8.240 nan 0.000 0.436 17 V N 1.504 121.372 119.914 -0.077 0.000 2.343 17 V HA -0.115 4.005 4.120 0.000 0.000 0.247 17 V C 2.529 178.530 176.094 -0.156 0.000 1.051 17 V CA 1.442 63.671 62.300 -0.118 0.000 1.036 17 V CB -0.757 30.987 31.823 -0.133 0.000 0.654 17 V HN 0.409 nan 8.190 nan 0.000 0.451 18 L N 0.028 121.163 121.223 -0.146 0.000 2.083 18 L HA -0.155 4.185 4.340 0.000 0.000 0.209 18 L C 2.732 179.525 176.870 -0.130 0.000 1.083 18 L CA 1.493 56.228 54.840 -0.175 0.000 0.752 18 L CB -0.777 41.208 42.059 -0.124 0.000 0.899 18 L HN 0.357 nan 8.230 nan 0.000 0.433 19 A N -0.410 122.360 122.820 -0.082 0.000 1.883 19 A HA -0.226 4.094 4.320 0.000 0.000 0.217 19 A C 2.388 179.933 177.584 -0.065 0.000 1.186 19 A CA 1.616 53.619 52.037 -0.056 0.000 0.624 19 A CB -0.387 18.590 19.000 -0.037 0.000 0.822 19 A HN 0.147 nan 8.150 nan 0.000 0.444 20 K N -0.184 120.168 120.400 -0.080 0.000 2.057 20 K HA -0.067 4.253 4.320 0.000 0.000 0.207 20 K C 2.021 178.561 176.600 -0.101 0.000 1.049 20 K CA 1.394 57.633 56.287 -0.079 0.000 0.931 20 K CB -0.762 31.690 32.500 -0.081 0.000 0.714 20 K HN 0.318 nan 8.250 nan 0.000 0.440 21 V N 1.598 121.416 119.914 -0.160 0.000 2.287 21 V HA -0.254 3.866 4.120 0.000 0.000 0.248 21 V C 2.595 178.618 176.094 -0.118 0.000 1.053 21 V CA 1.943 64.116 62.300 -0.211 0.000 1.027 21 V CB -0.404 31.156 31.823 -0.438 0.000 0.646 21 V HN 0.395 nan 8.190 nan 0.000 0.447 22 K N 0.185 120.532 120.400 -0.089 0.000 2.032 22 K HA -0.271 4.049 4.320 0.000 0.000 0.209 22 K C 2.296 178.896 176.600 -0.000 0.000 1.048 22 K CA 2.123 58.403 56.287 -0.013 0.000 0.927 22 K CB -0.254 32.245 32.500 -0.001 0.000 0.712 22 K HN 0.653 nan 8.250 nan 0.000 0.441 23 E N 0.718 120.908 120.200 -0.017 0.000 2.058 23 E HA -0.225 4.125 4.350 0.000 0.000 0.194 23 E C 2.036 178.635 176.600 -0.002 0.000 0.997 23 E CA 1.567 57.963 56.400 -0.007 0.000 0.801 23 E CB -0.250 29.442 29.700 -0.013 0.000 0.746 23 E HN 0.374 nan 8.360 nan 0.000 0.450 24 I N 1.136 121.698 120.570 -0.013 0.000 2.208 24 I HA -0.307 3.863 4.170 0.000 0.000 0.245 24 I C 2.552 178.683 176.117 0.023 0.000 1.097 24 I CA 1.160 62.458 61.300 -0.003 0.000 1.363 24 I CB -0.205 37.785 38.000 -0.017 0.000 1.051 24 I HN 0.182 nan 8.210 nan 0.000 0.413 25 L N -0.304 120.944 121.223 0.042 0.000 2.109 25 L HA -0.174 4.166 4.340 0.000 0.000 0.207 25 L C 2.093 178.996 176.870 0.056 0.000 1.086 25 L CA 0.974 55.863 54.840 0.081 0.000 0.760 25 L CB -0.612 41.538 42.059 0.151 0.000 0.910 25 L HN 0.231 nan 8.230 nan 0.000 0.437 26 D N 0.140 120.564 120.400 0.041 0.000 2.097 26 D HA -0.160 4.480 4.640 0.000 0.000 0.195 26 D C 1.883 178.195 176.300 0.020 0.000 0.989 26 D CA 1.058 55.075 54.000 0.029 0.000 0.827 26 D CB -0.306 40.507 40.800 0.023 0.000 0.966 26 D HN 0.242 nan 8.370 nan 0.000 0.456 27 N N 0.880 119.590 118.700 0.017 0.000 2.348 27 N HA -0.132 4.608 4.740 0.000 0.000 0.185 27 N C 1.265 176.784 175.510 0.015 0.000 1.019 27 N CA 0.652 53.709 53.050 0.013 0.000 0.880 27 N CB -0.134 38.358 38.487 0.009 0.000 0.965 27 N HN 0.499 nan 8.380 nan 0.000 0.437 28 Q N -0.516 119.297 119.800 0.022 0.000 2.280 28 Q HA 0.240 4.580 4.340 0.000 0.000 0.201 28 Q C 0.518 176.528 176.000 0.016 0.000 0.890 28 Q CA 0.092 55.908 55.803 0.022 0.000 0.947 28 Q CB 0.493 29.251 28.738 0.033 0.000 1.081 28 Q HN 0.256 nan 8.270 nan 0.000 0.502 29 G N 2.184 110.992 108.800 0.014 0.000 2.305 29 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 29 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 29 G C -0.070 174.828 174.900 -0.003 0.000 1.036 29 G CA 0.120 45.224 45.100 0.006 0.000 0.887 29 G HN 0.372 nan 8.290 nan 0.000 0.505 30 I N 0.175 120.746 120.570 0.003 0.000 2.336 30 I HA 0.154 4.324 4.170 0.000 0.000 0.292 30 I C 0.634 176.731 176.117 -0.033 0.000 0.991 30 I CA -1.020 60.262 61.300 -0.030 0.000 1.227 30 I CB 1.194 39.184 38.000 -0.015 0.000 1.366 30 I HN 0.166 nan 8.210 nan 0.000 0.466 31 N N 5.865 124.521 118.700 -0.074 0.000 2.411 31 N HA -0.017 4.723 4.740 0.000 0.000 0.265 31 N C -0.906 174.580 175.510 -0.041 0.000 1.266 31 N CA 0.458 53.475 53.050 -0.055 0.000 0.889 31 N CB 0.117 38.560 38.487 -0.073 0.000 1.069 31 N HN 0.740 nan 8.380 nan 0.000 0.476 32 N N 0.801 119.518 118.700 0.029 0.000 2.494 32 N HA 0.480 5.220 4.740 0.000 0.000 0.270 32 N C -1.745 173.826 175.510 0.101 0.000 1.285 32 N CA -0.987 52.119 53.050 0.094 0.000 0.812 32 N CB 1.586 40.203 38.487 0.218 0.000 1.557 32 N HN 0.350 nan 8.380 nan 0.000 0.487 33 K N 0.739 121.216 120.400 0.129 0.000 2.498 33 K HA 0.540 4.860 4.320 0.000 0.000 0.254 33 K C -1.610 175.098 176.600 0.180 0.000 0.933 33 K CA -0.672 55.684 56.287 0.114 0.000 0.806 33 K CB 1.745 34.281 32.500 0.060 0.000 1.301 33 K HN 0.612 nan 8.250 nan 0.000 0.432 34 I N 5.199 125.865 120.570 0.160 0.000 2.411 34 I HA 0.364 4.535 4.170 0.000 0.000 0.284 34 I C -0.655 175.532 176.117 0.117 0.000 1.012 34 I CA -0.679 60.727 61.300 0.175 0.000 1.119 34 I CB 1.389 39.472 38.000 0.138 0.000 1.261 34 I HN 0.418 nan 8.210 nan 0.000 0.448 35 I N 5.924 126.556 120.570 0.103 0.000 2.354 35 I HA 0.224 4.394 4.170 0.000 0.000 0.292 35 I C 0.270 176.446 176.117 0.098 0.000 0.989 35 I CA -0.532 60.818 61.300 0.083 0.000 1.188 35 I CB 1.485 39.479 38.000 -0.010 0.000 1.342 35 I HN 0.549 nan 8.210 nan 0.000 0.457 36 N N 5.655 124.424 118.700 0.114 0.000 2.401 36 N HA -0.055 4.686 4.740 0.000 0.000 0.255 36 N C 0.719 176.329 175.510 0.167 0.000 1.110 36 N CA 0.233 53.353 53.050 0.117 0.000 0.949 36 N CB 0.573 39.117 38.487 0.094 0.000 1.110 36 N HN 0.579 nan 8.380 nan 0.000 0.490 37 Y N 4.248 124.577 120.300 0.047 0.000 2.193 37 Y HA -0.153 4.397 4.550 0.000 0.000 0.285 37 Y C 2.027 178.004 175.900 0.128 0.000 1.166 37 Y CA 2.408 60.552 58.100 0.074 0.000 1.181 37 Y CB -0.324 38.154 38.460 0.029 0.000 0.976 37 Y HN 0.648 nan 8.280 nan 0.000 0.520 38 G N -0.446 108.432 108.800 0.130 0.000 2.421 38 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 38 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 38 G C 1.356 176.261 174.900 0.008 0.000 1.171 38 G CA 1.103 46.239 45.100 0.060 0.000 0.775 38 G HN 0.364 nan 8.290 nan 0.000 0.543 39 D N -0.005 120.426 120.400 0.050 0.000 2.123 39 D HA -0.116 4.524 4.640 0.000 0.000 0.196 39 D C 1.961 178.277 176.300 0.028 0.000 0.992 39 D CA 0.611 54.636 54.000 0.042 0.000 0.833 39 D CB -0.399 40.445 40.800 0.073 0.000 0.954 39 D HN 0.298 nan 8.370 nan 0.000 0.455 40 F N 0.376 120.266 119.950 -0.100 0.000 2.234 40 F HA -0.031 4.496 4.527 0.000 0.000 0.299 40 F C 2.385 178.074 175.800 -0.184 0.000 1.087 40 F CA 0.821 58.748 58.000 -0.121 0.000 1.340 40 F CB -0.033 38.897 39.000 -0.118 0.000 1.031 40 F HN -0.136 nan 8.300 nan 0.000 0.500 41 M N -0.908 118.619 119.600 -0.122 0.000 2.099 41 M HA -0.158 4.322 4.480 0.000 0.000 0.262 41 M C 2.124 178.323 176.300 -0.169 0.000 1.067 41 M CA 1.291 56.466 55.300 -0.209 0.000 1.124 41 M CB -0.357 32.074 32.600 -0.282 0.000 1.353 41 M HN 0.283 nan 8.290 nan 0.000 0.410 42 L N 0.559 121.708 121.223 -0.123 0.000 2.046 42 L HA -0.080 4.260 4.340 0.000 0.000 0.208 42 L C 2.409 179.210 176.870 -0.114 0.000 1.077 42 L CA 2.219 57.004 54.840 -0.092 0.000 0.747 42 L CB -1.109 40.919 42.059 -0.052 0.000 0.896 42 L HN 0.255 nan 8.230 nan 0.000 0.432 43 A N -1.774 120.942 122.820 -0.172 0.000 1.902 43 A HA -0.189 4.131 4.320 0.000 0.000 0.217 43 A C 2.254 179.693 177.584 -0.241 0.000 1.181 43 A CA 2.221 54.125 52.037 -0.222 0.000 0.623 43 A CB -1.114 17.680 19.000 -0.343 0.000 0.818 43 A HN 0.495 nan 8.150 nan 0.000 0.443 44 T N 0.132 114.509 114.554 -0.296 0.000 2.821 44 T HA 0.047 4.397 4.350 0.000 0.000 0.267 44 T C 2.217 176.889 174.700 -0.047 0.000 1.046 44 T CA 1.366 63.347 62.100 -0.198 0.000 1.139 44 T CB -0.378 68.383 68.868 -0.177 0.000 0.871 44 T HN 0.583 nan 8.240 nan 0.000 0.454 45 A N 1.294 124.080 122.820 -0.057 0.000 1.902 45 A HA 0.009 4.329 4.320 0.000 0.000 0.217 45 A C 2.280 179.927 177.584 0.105 0.000 1.181 45 A CA 1.195 53.264 52.037 0.054 0.000 0.623 45 A CB -0.838 18.140 19.000 -0.037 0.000 0.818 45 A HN 0.458 nan 8.150 nan 0.000 0.443 46 L N -0.660 120.572 121.223 0.016 0.000 1.994 46 L HA -0.186 4.154 4.340 0.000 0.000 0.208 46 L C 2.456 179.330 176.870 0.006 0.000 1.071 46 L CA 1.681 56.524 54.840 0.005 0.000 0.745 46 L CB -0.437 41.607 42.059 -0.027 0.000 0.892 46 L HN 0.297 nan 8.230 nan 0.000 0.431 47 K N 0.029 120.421 120.400 -0.013 0.000 2.442 47 K HA -0.040 4.280 4.320 0.000 0.000 0.198 47 K C 1.286 177.894 176.600 0.013 0.000 1.042 47 K CA 0.812 57.090 56.287 -0.015 0.000 0.958 47 K CB 0.100 32.574 32.500 -0.044 0.000 0.766 47 K HN 0.372 nan 8.250 nan 0.000 0.474 48 L N -1.016 120.243 121.223 0.061 0.000 3.069 48 L HA 0.202 4.542 4.340 0.000 0.000 0.271 48 L C 1.024 177.847 176.870 -0.079 0.000 1.201 48 L CA 0.008 54.864 54.840 0.027 0.000 1.015 48 L CB 0.793 42.940 42.059 0.147 0.000 1.371 48 L HN 0.271 nan 8.230 nan 0.000 0.574 49 G N 0.059 108.853 108.800 -0.011 0.000 2.302 49 G HA2 -0.441 3.519 3.960 0.000 0.000 0.263 49 G HA3 -0.441 3.519 3.960 0.000 0.000 0.263 49 G C 0.724 175.632 174.900 0.013 0.000 0.995 49 G CA 1.022 46.104 45.100 -0.031 0.000 0.622 49 G HN 0.364 nan 8.290 nan 0.000 0.538 50 Y N 0.770 121.059 120.300 -0.017 0.000 2.173 50 Y HA 0.177 4.727 4.550 0.000 0.000 0.282 50 Y C 1.985 177.877 175.900 -0.013 0.000 1.192 50 Y CA 2.111 60.203 58.100 -0.013 0.000 1.176 50 Y CB -0.364 38.090 38.460 -0.011 0.000 0.969 50 Y HN 1.026 nan 8.280 nan 0.000 0.519 51 A N -1.770 121.141 122.820 0.152 0.000 2.581 51 A HA 0.682 5.002 4.320 0.000 0.000 0.290 51 A C 0.212 177.820 177.584 0.041 0.000 1.119 51 A CA -0.722 51.360 52.037 0.075 0.000 0.670 51 A CB 1.270 20.304 19.000 0.058 0.000 1.280 51 A HN -0.088 nan 8.150 nan 0.000 0.425 52 K N -0.311 120.103 120.400 0.023 0.000 2.435 52 K HA 0.237 4.557 4.320 0.000 0.000 0.199 52 K C -0.555 176.048 176.600 0.005 0.000 1.153 52 K CA 1.137 57.430 56.287 0.011 0.000 0.974 52 K CB 0.605 33.110 32.500 0.009 0.000 0.997 52 K HN 0.872 nan 8.250 nan 0.000 0.547 53 D N -2.728 117.676 120.400 0.005 0.000 2.664 53 D HA 0.180 4.820 4.640 0.000 0.000 0.292 53 D C 0.396 176.696 176.300 0.000 0.000 1.214 53 D CA -0.732 53.269 54.000 0.001 0.000 0.932 53 D CB 0.682 41.483 40.800 0.002 0.000 1.420 53 D HN -0.201 nan 8.370 nan 0.000 0.471 54 R N -0.404 120.095 120.500 -0.001 0.000 2.073 54 R HA -0.113 4.227 4.340 0.000 0.000 0.234 54 R C 1.126 177.428 176.300 0.002 0.000 1.134 54 R CA 1.634 57.733 56.100 -0.000 0.000 0.952 54 R CB -0.214 30.088 30.300 0.003 0.000 0.850 54 R HN 0.479 nan 8.270 nan 0.000 0.433 55 D N 0.223 120.625 120.400 0.004 0.000 2.106 55 D HA -0.231 4.409 4.640 0.000 0.000 0.191 55 D C 1.615 177.919 176.300 0.007 0.000 0.997 55 D CA 1.399 55.401 54.000 0.005 0.000 0.834 55 D CB -0.118 40.684 40.800 0.004 0.000 0.956 55 D HN 0.378 nan 8.370 nan 0.000 0.448 56 E N -0.025 120.181 120.200 0.009 0.000 2.209 56 E HA -0.178 4.172 4.350 0.000 0.000 0.196 56 E C 2.243 178.853 176.600 0.017 0.000 0.993 56 E CA 0.870 57.279 56.400 0.015 0.000 0.819 56 E CB 0.003 29.714 29.700 0.019 0.000 0.745 56 E HN 0.384 nan 8.360 nan 0.000 0.477 57 M N -1.817 117.788 119.600 0.009 0.000 2.435 57 M HA 0.149 4.629 4.480 0.000 0.000 0.265 57 M C 1.848 178.148 176.300 -0.000 0.000 1.104 57 M CA 0.791 56.090 55.300 -0.001 0.000 1.140 57 M CB 0.237 32.823 32.600 -0.024 0.000 1.372 57 M HN -0.221 nan 8.290 nan 0.000 0.456 58 R N 1.112 121.615 120.500 0.005 0.000 2.189 58 R HA 0.070 4.410 4.340 0.000 0.000 0.218 58 R C 1.180 177.486 176.300 0.010 0.000 1.074 58 R CA 0.982 57.087 56.100 0.008 0.000 0.991 58 R CB -0.106 30.198 30.300 0.007 0.000 0.883 58 R HN 0.295 nan 8.270 nan 0.000 0.457 59 K N -0.399 120.007 120.400 0.011 0.000 2.437 59 K HA 0.202 4.522 4.320 0.000 0.000 0.198 59 K C -0.417 176.194 176.600 0.019 0.000 1.024 59 K CA 0.016 56.311 56.287 0.013 0.000 1.148 59 K CB 0.319 32.827 32.500 0.012 0.000 0.860 59 K HN 0.024 nan 8.250 nan 0.000 0.515 60 L N 0.622 121.858 121.223 0.021 0.000 2.439 60 L HA 0.228 4.568 4.340 0.000 0.000 0.259 60 L C 0.620 177.507 176.870 0.029 0.000 1.129 60 L CA -0.824 54.035 54.840 0.032 0.000 0.803 60 L CB 1.042 43.127 42.059 0.043 0.000 1.161 60 L HN 0.078 nan 8.230 nan 0.000 0.462 61 S N 0.067 115.788 115.700 0.035 0.000 2.558 61 S HA 0.002 4.472 4.470 0.000 0.000 0.288 61 S C 1.088 175.703 174.600 0.024 0.000 1.318 61 S CA -0.689 57.528 58.200 0.027 0.000 1.056 61 S CB 1.051 64.268 63.200 0.028 0.000 0.853 61 S HN 0.404 nan 8.310 nan 0.000 0.505 62 V N 2.969 122.894 119.914 0.018 0.000 2.380 62 V HA -0.196 3.924 4.120 0.000 0.000 0.251 62 V C 2.463 178.560 176.094 0.005 0.000 1.063 62 V CA 2.576 64.885 62.300 0.016 0.000 1.055 62 V CB -1.136 30.697 31.823 0.017 0.000 0.657 62 V HN 0.950 nan 8.190 nan 0.000 0.455 63 E N -0.411 119.790 120.200 0.002 0.000 2.106 63 E HA -0.217 4.134 4.350 0.000 0.000 0.192 63 E C 2.204 178.812 176.600 0.013 0.000 0.984 63 E CA 1.166 57.561 56.400 -0.008 0.000 0.806 63 E CB -0.224 29.476 29.700 -0.001 0.000 0.750 63 E HN 0.467 nan 8.360 nan 0.000 0.458 64 K N 0.267 120.693 120.400 0.045 0.000 2.103 64 K HA -0.044 4.276 4.320 0.000 0.000 0.204 64 K C 2.131 178.750 176.600 0.033 0.000 1.052 64 K CA 0.874 57.222 56.287 0.101 0.000 0.945 64 K CB 0.095 32.685 32.500 0.150 0.000 0.722 64 K HN 0.058 nan 8.250 nan 0.000 0.443 65 Q N 0.273 120.073 119.800 0.000 0.000 2.096 65 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 65 Q C 1.976 177.968 176.000 -0.014 0.000 0.982 65 Q CA 1.786 57.572 55.803 -0.028 0.000 0.850 65 Q CB -0.052 28.693 28.738 0.011 0.000 0.901 65 Q HN 0.191 nan 8.270 nan 0.000 0.422 66 K N 0.880 121.273 120.400 -0.012 0.000 2.063 66 K HA -0.228 4.092 4.320 0.000 0.000 0.208 66 K C 1.853 178.435 176.600 -0.031 0.000 1.048 66 K CA 1.518 57.773 56.287 -0.054 0.000 0.928 66 K CB 0.088 32.447 32.500 -0.235 0.000 0.713 66 K HN -0.110 nan 8.250 nan 0.000 0.442 67 K N 1.017 121.410 120.400 -0.012 0.000 2.032 67 K HA -0.096 4.224 4.320 0.000 0.000 0.209 67 K C 2.000 178.608 176.600 0.015 0.000 1.048 67 K CA 1.405 57.725 56.287 0.055 0.000 0.927 67 K CB -0.379 32.224 32.500 0.172 0.000 0.712 67 K HN 0.153 nan 8.250 nan 0.000 0.441 68 L N 1.240 122.355 121.223 -0.179 0.000 1.971 68 L HA -0.342 3.999 4.340 0.000 0.000 0.215 68 L C 2.418 179.230 176.870 -0.097 0.000 1.072 68 L CA 1.761 56.373 54.840 -0.380 0.000 0.758 68 L CB -0.477 41.271 42.059 -0.518 0.000 0.889 68 L HN 0.427 nan 8.230 nan 0.000 0.433 69 Q N -0.428 119.391 119.800 0.032 0.000 2.181 69 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 69 Q C 2.113 178.249 176.000 0.227 0.000 0.980 69 Q CA 1.578 57.494 55.803 0.189 0.000 0.862 69 Q CB -0.313 28.618 28.738 0.321 0.000 0.905 69 Q HN 0.594 nan 8.270 nan 0.000 0.429 70 I N 1.563 122.248 120.570 0.193 0.000 2.202 70 I HA -0.236 3.934 4.170 0.000 0.000 0.242 70 I C 1.780 177.991 176.117 0.156 0.000 1.091 70 I CA 1.176 62.590 61.300 0.191 0.000 1.368 70 I CB -0.349 37.746 38.000 0.158 0.000 1.058 70 I HN 0.128 nan 8.210 nan 0.000 0.410 71 D N 1.171 121.648 120.400 0.129 0.000 2.104 71 D HA -0.157 4.483 4.640 0.000 0.000 0.194 71 D C 2.245 178.642 176.300 0.162 0.000 0.994 71 D CA 1.633 55.712 54.000 0.132 0.000 0.830 71 D CB -0.127 40.752 40.800 0.132 0.000 0.959 71 D HN 0.324 nan 8.370 nan 0.000 0.452 72 A N 1.044 123.954 122.820 0.151 0.000 1.908 72 A HA -0.110 4.210 4.320 0.000 0.000 0.218 72 A C 2.328 180.079 177.584 0.279 0.000 1.181 72 A CA 2.486 54.665 52.037 0.237 0.000 0.627 72 A CB -0.746 18.278 19.000 0.041 0.000 0.818 72 A HN 0.252 nan 8.150 nan 0.000 0.445 73 A N -0.196 122.779 122.820 0.259 0.000 1.902 73 A HA -0.155 4.165 4.320 0.000 0.000 0.217 73 A C 2.097 179.761 177.584 0.135 0.000 1.181 73 A CA 1.814 53.980 52.037 0.216 0.000 0.623 73 A CB -0.448 18.668 19.000 0.192 0.000 0.818 73 A HN 0.553 nan 8.150 nan 0.000 0.443 74 K N -0.656 119.827 120.400 0.140 0.000 2.097 74 K HA -0.088 4.232 4.320 0.000 0.000 0.206 74 K C 2.051 178.724 176.600 0.121 0.000 1.049 74 K CA 1.052 57.406 56.287 0.110 0.000 0.933 74 K CB -0.406 32.157 32.500 0.105 0.000 0.717 74 K HN 0.472 nan 8.250 nan 0.000 0.442 75 G N 1.263 110.181 108.800 0.198 0.000 2.408 75 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 75 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 75 G C 1.497 176.494 174.900 0.161 0.000 1.150 75 G CA 0.522 45.796 45.100 0.291 0.000 0.776 75 G HN 0.129 nan 8.290 nan 0.000 0.542 76 I N 1.203 121.721 120.570 -0.086 0.000 2.252 76 I HA -0.105 4.065 4.170 0.000 0.000 0.245 76 I C 3.253 179.310 176.117 -0.099 0.000 1.102 76 I CA 0.872 61.993 61.300 -0.298 0.000 1.385 76 I CB -0.115 37.683 38.000 -0.336 0.000 1.064 76 I HN 0.232 nan 8.210 nan 0.000 0.414 77 A N 0.091 122.894 122.820 -0.028 0.000 1.940 77 A HA -0.226 4.094 4.320 0.000 0.000 0.219 77 A C 2.258 179.845 177.584 0.004 0.000 1.176 77 A CA 1.537 53.567 52.037 -0.011 0.000 0.631 77 A CB -0.429 18.576 19.000 0.008 0.000 0.814 77 A HN 0.318 nan 8.150 nan 0.000 0.446 78 E N -0.059 120.160 120.200 0.031 0.000 2.023 78 E HA -0.217 4.133 4.350 0.000 0.000 0.196 78 E C 1.937 178.558 176.600 0.035 0.000 1.003 78 E CA 1.634 58.060 56.400 0.044 0.000 0.809 78 E CB -0.433 29.312 29.700 0.076 0.000 0.755 78 E HN 0.730 nan 8.360 nan 0.000 0.449 79 E N 0.071 120.296 120.200 0.041 0.000 2.114 79 E HA -0.218 4.132 4.350 0.000 0.000 0.199 79 E C 1.850 178.451 176.600 0.001 0.000 1.008 79 E CA 1.639 58.059 56.400 0.033 0.000 0.810 79 E CB -0.205 29.514 29.700 0.031 0.000 0.739 79 E HN 0.273 nan 8.360 nan 0.000 0.456 80 A N 1.159 123.966 122.820 -0.022 0.000 1.902 80 A HA -0.238 4.082 4.320 0.000 0.000 0.217 80 A C 2.142 179.716 177.584 -0.017 0.000 1.181 80 A CA 1.954 53.974 52.037 -0.029 0.000 0.623 80 A CB -0.644 18.331 19.000 -0.041 0.000 0.818 80 A HN 0.395 nan 8.150 nan 0.000 0.443 81 R N -0.628 119.868 120.500 -0.006 0.000 2.115 81 R HA 0.187 4.527 4.340 0.000 0.000 0.226 81 R C 2.157 178.457 176.300 0.000 0.000 1.100 81 R CA 1.229 57.327 56.100 -0.003 0.000 0.980 81 R CB -0.619 29.682 30.300 0.001 0.000 0.875 81 R HN 0.290 nan 8.270 nan 0.000 0.445 82 A N 1.881 124.706 122.820 0.008 0.000 1.865 82 A HA -0.057 4.263 4.320 0.000 0.000 0.217 82 A C 2.566 180.152 177.584 0.003 0.000 1.191 82 A CA 1.612 53.656 52.037 0.011 0.000 0.623 82 A CB -1.439 17.575 19.000 0.023 0.000 0.826 82 A HN 0.546 nan 8.150 nan 0.000 0.444 83 G N -1.371 107.429 108.800 -0.001 0.000 2.527 83 G HA2 0.281 4.241 3.960 0.000 0.000 0.219 83 G HA3 0.281 4.241 3.960 0.000 0.000 0.219 83 G C 1.305 176.192 174.900 -0.022 0.000 1.117 83 G CA 1.074 46.168 45.100 -0.009 0.000 0.759 83 G HN 1.699 nan 8.290 nan 0.000 0.556 84 G N -0.124 108.663 108.800 -0.023 0.000 2.547 84 G HA2 -0.280 3.680 3.960 0.000 0.000 0.271 84 G HA3 -0.280 3.680 3.960 0.000 0.000 0.271 84 G C -0.004 174.866 174.900 -0.050 0.000 1.209 84 G CA 0.024 45.106 45.100 -0.030 0.000 0.959 84 G HN 0.486 nan 8.290 nan 0.000 0.563 85 E N 1.555 121.718 120.200 -0.062 0.000 2.415 85 E HA 0.441 4.791 4.350 0.000 0.000 0.262 85 E C 0.780 177.288 176.600 -0.152 0.000 1.038 85 E CA 1.301 57.642 56.400 -0.099 0.000 0.921 85 E CB 0.678 30.324 29.700 -0.090 0.000 0.950 85 E HN 1.891 nan 8.360 nan 0.000 0.438 86 G N 1.393 110.035 108.800 -0.264 0.000 2.331 86 G HA2 -0.067 3.893 3.960 0.000 0.000 0.402 86 G HA3 -0.067 3.893 3.960 0.000 0.000 0.402 86 G C -1.932 172.705 174.900 -0.437 0.000 1.275 86 G CA -1.002 43.849 45.100 -0.416 0.000 1.003 86 G HN 0.306 nan 8.290 nan 0.000 0.500 87 Y N -0.670 119.568 120.300 -0.103 0.000 2.364 87 Y HA 0.748 5.298 4.550 0.000 0.000 0.340 87 Y C 0.128 175.804 175.900 -0.373 0.000 0.975 87 Y CA -1.365 56.564 58.100 -0.286 0.000 1.089 87 Y CB 1.960 40.222 38.460 -0.329 0.000 1.192 87 Y HN 0.665 nan 8.280 nan 0.000 0.454 88 L N 4.681 125.717 121.223 -0.312 0.000 2.325 88 L HA 0.660 5.001 4.340 0.000 0.000 0.281 88 L C -1.926 174.686 176.870 -0.431 0.000 1.004 88 L CA -1.101 53.591 54.840 -0.246 0.000 0.823 88 L CB 0.162 42.148 42.059 -0.122 0.000 1.236 88 L HN 0.350 nan 8.230 nan 0.000 0.415 89 F N 5.577 125.565 119.950 0.064 0.000 2.436 89 F HA 0.564 5.091 4.527 0.000 0.000 0.340 89 F C 0.208 176.024 175.800 0.027 0.000 1.113 89 F CA -0.476 57.556 58.000 0.054 0.000 1.022 89 F CB 1.457 40.480 39.000 0.039 0.000 1.128 89 F HN 0.280 nan 8.300 nan 0.000 0.466 90 I N 2.696 123.378 120.570 0.187 0.000 2.321 90 I HA 0.180 4.350 4.170 0.000 0.000 0.291 90 I C -0.554 175.622 176.117 0.099 0.000 0.998 90 I CA -0.664 60.698 61.300 0.104 0.000 1.227 90 I CB 1.212 39.232 38.000 0.033 0.000 1.368 90 I HN 0.444 nan 8.210 nan 0.000 0.466 91 D N 5.486 125.934 120.400 0.079 0.000 2.339 91 D HA 0.363 5.003 4.640 0.000 0.000 0.241 91 D C -0.310 175.973 176.300 -0.028 0.000 1.183 91 D CA 0.312 54.322 54.000 0.018 0.000 0.859 91 D CB 1.022 41.833 40.800 0.017 0.000 1.067 91 D HN 0.601 nan 8.370 nan 0.000 0.484 92 T N 2.548 117.019 114.554 -0.137 0.000 2.630 92 T HA 0.310 4.660 4.350 0.000 0.000 0.300 92 T C -1.586 172.851 174.700 -0.438 0.000 1.261 92 T CA -0.561 61.392 62.100 -0.244 0.000 1.060 92 T CB 0.585 69.364 68.868 -0.149 0.000 1.670 92 T HN 0.414 nan 8.240 nan 0.000 0.473 93 H N -0.263 118.808 119.070 0.002 0.000 2.637 93 H HA 0.681 5.237 4.556 0.000 0.000 0.363 93 H C 0.737 176.056 175.328 -0.015 0.000 1.131 93 H CA -0.033 56.023 56.048 0.013 0.000 1.183 93 H CB 1.993 31.777 29.762 0.037 0.000 1.637 93 H HN 0.720 nan 8.280 nan 0.000 0.531 94 A N 2.880 125.768 122.820 0.114 0.000 1.898 94 A HA 0.113 4.433 4.320 0.000 0.000 0.214 94 A C 0.759 178.386 177.584 0.071 0.000 1.183 94 A CA 1.436 53.502 52.037 0.048 0.000 0.622 94 A CB 0.138 19.150 19.000 0.020 0.000 0.824 94 A HN 0.393 nan 8.150 nan 0.000 0.444 95 V N -3.042 116.939 119.914 0.110 0.000 2.971 95 V HA 0.718 4.838 4.120 0.000 0.000 0.309 95 V C -1.049 175.113 176.094 0.113 0.000 1.130 95 V CA -1.051 61.317 62.300 0.114 0.000 0.964 95 V CB 1.635 33.527 31.823 0.116 0.000 1.029 95 V HN 0.173 nan 8.190 nan 0.000 0.427 96 I N 2.894 123.512 120.570 0.079 0.000 2.406 96 I HA 0.552 4.722 4.170 0.000 0.000 0.290 96 I C 0.443 176.579 176.117 0.031 0.000 0.999 96 I CA -0.649 60.631 61.300 -0.033 0.000 1.124 96 I CB 1.717 39.651 38.000 -0.111 0.000 1.289 96 I HN 0.631 nan 8.210 nan 0.000 0.441 97 R N 4.100 124.609 120.500 0.014 0.000 2.537 97 R HA 0.492 4.832 4.340 0.000 0.000 0.280 97 R C 0.026 176.258 176.300 -0.113 0.000 1.058 97 R CA -0.247 55.814 56.100 -0.065 0.000 1.057 97 R CB 0.418 30.692 30.300 -0.043 0.000 0.973 97 R HN 0.765 nan 8.270 nan 0.000 0.438 98 T N -1.324 113.133 114.554 -0.162 0.000 2.787 98 T HA 0.304 4.654 4.350 0.000 0.000 0.297 98 T C -2.275 172.342 174.700 -0.139 0.000 1.221 98 T CA -1.530 60.498 62.100 -0.119 0.000 1.006 98 T CB 1.895 70.716 68.868 -0.078 0.000 1.328 98 T HN 0.190 nan 8.240 nan 0.000 0.509 99 P HA 0.082 nan 4.420 nan 0.000 0.218 99 P C 1.247 178.492 177.300 -0.092 0.000 1.149 99 P CA 0.719 63.767 63.100 -0.087 0.000 0.817 99 P CB 0.030 31.696 31.700 -0.058 0.000 0.785 100 S N -1.375 114.276 115.700 -0.083 0.000 2.593 100 S HA 0.401 4.871 4.470 0.000 0.000 0.217 100 S C 1.054 175.592 174.600 -0.104 0.000 0.966 100 S CA 0.518 58.675 58.200 -0.071 0.000 0.914 100 S CB -0.347 62.830 63.200 -0.039 0.000 0.776 100 S HN 0.431 nan 8.310 nan 0.000 0.523 101 G N 0.812 109.503 108.800 -0.183 0.000 2.428 101 G HA2 -0.139 3.821 3.960 0.000 0.000 0.202 101 G HA3 -0.139 3.821 3.960 0.000 0.000 0.202 101 G C -1.250 173.451 174.900 -0.331 0.000 1.247 101 G CA -1.074 43.833 45.100 -0.321 0.000 1.020 101 G HN 0.202 nan 8.290 nan 0.000 0.529 102 Y N -0.276 119.941 120.300 -0.138 0.000 2.335 102 Y HA 0.598 5.148 4.550 0.000 0.000 0.331 102 Y C 0.779 176.657 175.900 -0.036 0.000 1.094 102 Y CA -0.207 57.833 58.100 -0.099 0.000 1.253 102 Y CB 1.491 39.859 38.460 -0.154 0.000 1.203 102 Y HN 0.627 nan 8.280 nan 0.000 0.508 103 L N 7.271 128.581 121.223 0.146 0.000 2.298 103 L HA 0.616 4.956 4.340 0.000 0.000 0.284 103 L C -2.653 174.275 176.870 0.097 0.000 1.013 103 L CA -2.336 52.562 54.840 0.097 0.000 0.824 103 L CB 1.228 43.323 42.059 0.060 0.000 1.221 103 L HN 0.316 nan 8.230 nan 0.000 0.418 104 P HA 0.117 nan 4.420 nan 0.000 0.267 104 P C 0.518 177.830 177.300 0.021 0.000 1.205 104 P CA 0.033 63.163 63.100 0.051 0.000 0.765 104 P CB 1.106 32.825 31.700 0.030 0.000 0.828 105 G N 2.922 111.736 108.800 0.022 0.000 2.484 105 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 105 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 105 G C 0.531 175.363 174.900 -0.113 0.000 1.130 105 G CA 0.130 45.228 45.100 -0.003 0.000 0.784 105 G HN 0.468 nan 8.290 nan 0.000 0.543 106 L N 2.224 123.375 121.223 -0.120 0.000 2.679 106 L HA 0.309 4.649 4.340 0.000 0.000 0.238 106 L C -2.328 174.424 176.870 -0.197 0.000 1.330 106 L CA -1.769 52.964 54.840 -0.178 0.000 0.935 106 L CB 1.584 43.552 42.059 -0.152 0.000 1.243 106 L HN -0.069 nan 8.230 nan 0.000 0.484 107 P HA 0.094 nan 4.420 nan 0.000 0.272 107 P C 0.980 178.015 177.300 -0.442 0.000 1.240 107 P CA -0.182 62.682 63.100 -0.393 0.000 0.791 107 P CB 1.123 32.404 31.700 -0.698 0.000 0.978 108 S N 1.660 117.178 115.700 -0.303 0.000 2.368 108 S HA -0.311 4.159 4.470 0.000 0.000 0.226 108 S C 2.011 176.531 174.600 -0.134 0.000 1.044 108 S CA 2.025 60.135 58.200 -0.151 0.000 1.062 108 S CB -2.221 60.970 63.200 -0.015 0.000 0.931 108 S HN 0.611 nan 8.310 nan 0.000 0.440 109 Y N 1.083 121.397 120.300 0.023 0.000 2.403 109 Y HA 0.214 4.764 4.550 0.000 0.000 0.291 109 Y C 2.097 178.018 175.900 0.035 0.000 1.143 109 Y CA 0.422 58.540 58.100 0.030 0.000 1.257 109 Y CB -0.868 37.614 38.460 0.036 0.000 0.984 109 Y HN 0.159 nan 8.280 nan 0.000 0.550 110 V N 0.183 119.983 119.914 -0.190 0.000 2.374 110 V HA -0.139 3.981 4.120 0.000 0.000 0.241 110 V C 2.293 178.349 176.094 -0.063 0.000 1.034 110 V CA 1.186 63.454 62.300 -0.053 0.000 1.037 110 V CB -0.491 31.262 31.823 -0.117 0.000 0.682 110 V HN 0.395 nan 8.190 nan 0.000 0.463 111 I N 1.284 121.781 120.570 -0.122 0.000 2.264 111 I HA -0.246 3.924 4.170 0.000 0.000 0.248 111 I C 2.526 178.612 176.117 -0.052 0.000 1.111 111 I CA 2.326 63.570 61.300 -0.094 0.000 1.382 111 I CB -0.271 37.664 38.000 -0.108 0.000 1.060 111 I HN 0.545 nan 8.210 nan 0.000 0.418 112 T N -2.905 111.631 114.554 -0.030 0.000 3.072 112 T HA -0.015 4.335 4.350 0.000 0.000 0.266 112 T C 1.629 176.335 174.700 0.011 0.000 1.127 112 T CA 0.728 62.824 62.100 -0.006 0.000 1.107 112 T CB -0.267 68.606 68.868 0.009 0.000 0.910 112 T HN 0.330 nan 8.240 nan 0.000 0.513 113 E N 0.999 121.212 120.200 0.022 0.000 2.140 113 E HA 0.221 4.571 4.350 0.000 0.000 0.191 113 E C 2.129 178.740 176.600 0.018 0.000 0.973 113 E CA 0.493 56.914 56.400 0.036 0.000 0.829 113 E CB -0.058 29.683 29.700 0.069 0.000 0.781 113 E HN 0.565 nan 8.360 nan 0.000 0.466 114 I N 1.138 121.708 120.570 -0.000 0.000 2.480 114 I HA -0.120 4.050 4.170 0.000 0.000 0.251 114 I C -0.055 176.044 176.117 -0.030 0.000 1.124 114 I CA 0.217 61.506 61.300 -0.019 0.000 1.444 114 I CB -0.196 37.779 38.000 -0.040 0.000 1.098 114 I HN -0.031 nan 8.210 nan 0.000 0.428 115 N N 1.486 120.166 118.700 -0.034 0.000 2.642 115 N HA -0.113 4.627 4.740 0.000 0.000 0.269 115 N C -2.225 173.255 175.510 -0.049 0.000 1.073 115 N CA 0.358 53.385 53.050 -0.038 0.000 0.748 115 N CB -1.268 37.205 38.487 -0.025 0.000 0.894 115 N HN 0.325 nan 8.380 nan 0.000 0.548 116 P HA 0.154 nan 4.420 nan 0.000 0.274 116 P C 0.592 177.841 177.300 -0.085 0.000 1.246 116 P CA -0.325 62.728 63.100 -0.078 0.000 0.795 116 P CB 0.996 32.641 31.700 -0.092 0.000 1.006 117 S N -0.451 115.194 115.700 -0.091 0.000 2.406 117 S HA 0.095 4.566 4.470 0.000 0.000 0.224 117 S C 0.785 175.296 174.600 -0.149 0.000 1.030 117 S CA 0.456 58.599 58.200 -0.095 0.000 0.958 117 S CB 0.018 63.172 63.200 -0.076 0.000 0.811 117 S HN 0.332 nan 8.310 nan 0.000 0.489 118 V N 1.193 120.977 119.914 -0.217 0.000 2.971 118 V HA 0.493 4.613 4.120 0.000 0.000 0.309 118 V C -1.224 174.596 176.094 -0.457 0.000 1.130 118 V CA -0.714 61.351 62.300 -0.392 0.000 0.964 118 V CB 2.130 33.580 31.823 -0.621 0.000 1.029 118 V HN 0.147 nan 8.190 nan 0.000 0.427 119 I N 3.677 123.969 120.570 -0.464 0.000 2.411 119 I HA 0.448 4.618 4.170 0.000 0.000 0.284 119 I C -1.090 174.802 176.117 -0.374 0.000 1.012 119 I CA -0.160 60.949 61.300 -0.318 0.000 1.119 119 I CB 1.220 39.120 38.000 -0.167 0.000 1.261 119 I HN 0.396 nan 8.210 nan 0.000 0.448 120 F N 6.386 126.329 119.950 -0.012 0.000 2.384 120 F HA 0.447 4.974 4.527 0.000 0.000 0.338 120 F C 0.095 175.881 175.800 -0.025 0.000 1.103 120 F CA -0.496 57.494 58.000 -0.017 0.000 1.157 120 F CB 0.943 39.935 39.000 -0.013 0.000 1.167 120 F HN 0.198 nan 8.300 nan 0.000 0.529 121 L N 4.936 126.252 121.223 0.155 0.000 2.324 121 L HA 0.309 4.649 4.340 0.000 0.000 0.274 121 L C -0.963 175.949 176.870 0.071 0.000 1.012 121 L CA -0.688 54.197 54.840 0.075 0.000 0.859 121 L CB 0.904 42.976 42.059 0.022 0.000 1.224 121 L HN 0.359 nan 8.230 nan 0.000 0.429 122 L N 4.045 125.303 121.223 0.058 0.000 2.361 122 L HA 0.324 4.664 4.340 0.000 0.000 0.278 122 L C 0.185 177.066 176.870 0.019 0.000 1.113 122 L CA 0.503 55.359 54.840 0.026 0.000 0.849 122 L CB 0.430 42.493 42.059 0.007 0.000 1.155 122 L HN 0.595 nan 8.230 nan 0.000 0.452 123 E N 2.211 122.416 120.200 0.008 0.000 2.312 123 E HA 0.850 5.200 4.350 0.000 0.000 0.267 123 E C -1.242 175.356 176.600 -0.003 0.000 0.894 123 E CA -0.954 55.447 56.400 0.001 0.000 0.773 123 E CB 2.342 32.037 29.700 -0.008 0.000 1.241 123 E HN 0.647 nan 8.360 nan 0.000 0.432 124 A N 1.607 124.425 122.820 -0.003 0.000 2.539 124 A HA 0.299 4.619 4.320 0.000 0.000 0.296 124 A C -1.046 176.532 177.584 -0.011 0.000 1.073 124 A CA -0.759 51.276 52.037 -0.004 0.000 0.700 124 A CB 1.418 20.422 19.000 0.006 0.000 1.296 124 A HN 0.678 nan 8.150 nan 0.000 0.405 125 D N 1.791 122.185 120.400 -0.011 0.000 2.586 125 D HA 0.032 4.672 4.640 0.000 0.000 0.234 125 D C -1.323 174.967 176.300 -0.016 0.000 1.132 125 D CA -0.554 53.437 54.000 -0.014 0.000 0.860 125 D CB 0.992 41.787 40.800 -0.009 0.000 1.159 125 D HN 0.128 nan 8.370 nan 0.000 0.490 126 P HA -0.129 nan 4.420 nan 0.000 0.223 126 P C 0.936 178.222 177.300 -0.024 0.000 1.144 126 P CA 0.924 63.999 63.100 -0.041 0.000 0.783 126 P CB 0.386 32.051 31.700 -0.059 0.000 0.771 127 K N 0.042 120.435 120.400 -0.012 0.000 1.980 127 K HA 0.011 4.331 4.320 0.000 0.000 0.208 127 K C 2.031 178.635 176.600 0.007 0.000 1.043 127 K CA 1.076 57.361 56.287 -0.003 0.000 0.938 127 K CB -1.265 31.233 32.500 -0.003 0.000 0.724 127 K HN 0.032 nan 8.250 nan 0.000 0.438 128 I N 0.729 121.302 120.570 0.006 0.000 2.181 128 I HA -0.340 3.830 4.170 0.000 0.000 0.247 128 I C 1.969 178.101 176.117 0.025 0.000 1.081 128 I CA 1.430 62.737 61.300 0.012 0.000 1.340 128 I CB -0.306 37.698 38.000 0.007 0.000 1.036 128 I HN 0.160 nan 8.210 nan 0.000 0.417 129 I N 0.004 120.592 120.570 0.030 0.000 2.614 129 I HA -0.249 3.921 4.170 0.000 0.000 0.258 129 I C 2.118 178.290 176.117 0.092 0.000 1.189 129 I CA 1.083 62.421 61.300 0.064 0.000 1.462 129 I CB -0.089 37.950 38.000 0.064 0.000 1.092 129 I HN 0.228 nan 8.210 nan 0.000 0.442 130 L N -0.340 120.923 121.223 0.066 0.000 2.558 130 L HA -0.013 4.327 4.340 0.000 0.000 0.225 130 L C 2.293 179.195 176.870 0.054 0.000 1.128 130 L CA 0.494 55.380 54.840 0.077 0.000 0.868 130 L CB -0.076 42.016 42.059 0.056 0.000 1.006 130 L HN 0.233 nan 8.230 nan 0.000 0.454 131 S N -0.672 115.052 115.700 0.041 0.000 2.535 131 S HA 0.075 4.545 4.470 0.000 0.000 0.214 131 S C 1.674 176.291 174.600 0.029 0.000 0.980 131 S CA -0.161 58.056 58.200 0.029 0.000 0.907 131 S CB 0.150 63.362 63.200 0.020 0.000 0.790 131 S HN 0.371 nan 8.310 nan 0.000 0.510 132 R N -0.030 120.493 120.500 0.039 0.000 2.472 132 R HA 0.347 4.687 4.340 0.000 0.000 0.279 132 R C 1.634 177.956 176.300 0.037 0.000 0.953 132 R CA -0.089 56.031 56.100 0.034 0.000 1.088 132 R CB 0.198 30.519 30.300 0.035 0.000 1.197 132 R HN 0.424 nan 8.270 nan 0.000 0.536 133 Q N 0.605 120.433 119.800 0.046 0.000 2.349 133 Q HA -0.015 4.325 4.340 0.000 0.000 0.209 133 Q C 1.642 177.654 176.000 0.019 0.000 0.920 133 Q CA 0.832 56.657 55.803 0.037 0.000 0.901 133 Q CB 0.605 29.385 28.738 0.070 0.000 1.021 133 Q HN 0.294 nan 8.270 nan 0.000 0.519 134 K N -0.410 120.003 120.400 0.022 0.000 2.308 134 K HA 0.118 4.438 4.320 0.000 0.000 0.197 134 K C 1.743 178.350 176.600 0.010 0.000 1.049 134 K CA -0.074 56.221 56.287 0.014 0.000 0.991 134 K CB 0.117 32.627 32.500 0.016 0.000 0.836 134 K HN -0.151 nan 8.250 nan 0.000 0.500 135 R N 1.303 121.811 120.500 0.013 0.000 2.280 135 R HA 0.012 4.352 4.340 0.000 0.000 0.207 135 R C -0.605 175.699 176.300 0.007 0.000 1.043 135 R CA 0.864 56.969 56.100 0.010 0.000 1.006 135 R CB 0.023 30.329 30.300 0.011 0.000 0.885 135 R HN 0.234 nan 8.270 nan 0.000 0.467 136 D N -1.432 118.972 120.400 0.006 0.000 2.358 136 D HA 0.128 4.768 4.640 0.000 0.000 0.253 136 D C 0.131 176.431 176.300 -0.000 0.000 1.288 136 D CA -0.086 53.916 54.000 0.004 0.000 0.950 136 D CB 1.649 42.453 40.800 0.005 0.000 1.197 136 D HN -0.222 nan 8.370 nan 0.000 0.550 137 T N 0.285 114.838 114.554 -0.001 0.000 2.848 137 T HA -0.147 4.203 4.350 0.000 0.000 0.269 137 T C 1.325 176.022 174.700 -0.006 0.000 1.081 137 T CA 1.421 63.518 62.100 -0.004 0.000 1.125 137 T CB -0.248 68.618 68.868 -0.003 0.000 0.848 137 T HN 0.517 nan 8.240 nan 0.000 0.503 138 T N 0.518 115.069 114.554 -0.005 0.000 4.309 138 T HA 0.473 4.823 4.350 0.000 0.000 0.242 138 T C 0.835 175.533 174.700 -0.005 0.000 1.142 138 T CA -0.520 61.578 62.100 -0.002 0.000 1.042 138 T CB 0.119 68.988 68.868 0.002 0.000 1.366 138 T HN 0.056 nan 8.240 nan 0.000 0.942 139 R N 1.014 121.508 120.500 -0.010 0.000 1.505 139 R HA -0.166 4.175 4.340 0.000 0.000 0.122 139 R C 0.245 176.529 176.300 -0.027 0.000 0.885 139 R CA 1.355 57.445 56.100 -0.016 0.000 1.901 139 R CB -1.991 28.299 30.300 -0.016 0.000 0.658 139 R HN 0.891 nan 8.270 nan 0.000 0.675 140 N N 2.337 121.020 118.700 -0.029 0.000 2.777 140 N HA -0.241 4.499 4.740 0.000 0.000 0.301 140 N C -1.191 174.289 175.510 -0.050 0.000 1.107 140 N CA 1.071 54.100 53.050 -0.036 0.000 0.790 140 N CB -0.134 38.341 38.487 -0.020 0.000 0.980 140 N HN 0.215 nan 8.380 nan 0.000 0.584 141 R N 2.205 122.656 120.500 -0.082 0.000 2.196 141 R HA 0.173 4.513 4.340 0.000 0.000 0.340 141 R C 0.362 176.590 176.300 -0.119 0.000 1.043 141 R CA -0.545 55.495 56.100 -0.100 0.000 0.883 141 R CB 0.503 30.727 30.300 -0.128 0.000 1.078 141 R HN 0.486 nan 8.270 nan 0.000 0.462 142 N N 2.472 121.129 118.700 -0.072 0.000 3.178 142 N HA -0.063 4.677 4.740 0.000 0.000 0.300 142 N C -0.479 175.003 175.510 -0.046 0.000 1.242 142 N CA -0.016 53.006 53.050 -0.047 0.000 1.192 142 N CB 0.746 39.222 38.487 -0.018 0.000 1.463 142 N HN 0.497 nan 8.380 nan 0.000 0.539 143 D N 0.376 120.718 120.400 -0.095 0.000 2.338 143 D HA -0.069 4.571 4.640 0.000 0.000 0.224 143 D C -0.315 176.025 176.300 0.068 0.000 0.967 143 D CA 0.326 54.289 54.000 -0.061 0.000 0.896 143 D CB 0.029 40.745 40.800 -0.140 0.000 1.028 143 D HN 0.188 nan 8.370 nan 0.000 0.493 144 Y N 2.028 122.327 120.300 -0.001 0.000 2.637 144 Y HA 0.186 4.736 4.550 0.000 0.000 0.350 144 Y C 1.746 177.650 175.900 0.005 0.000 1.069 144 Y CA -0.824 57.280 58.100 0.007 0.000 1.397 144 Y CB -0.088 38.381 38.460 0.014 0.000 1.163 144 Y HN -0.094 nan 8.280 nan 0.000 0.527 145 S N 2.179 117.972 115.700 0.156 0.000 2.326 145 S HA -0.047 4.423 4.470 0.000 0.000 0.177 145 S C 0.396 175.037 174.600 0.069 0.000 1.249 145 S CA 0.376 58.627 58.200 0.084 0.000 1.797 145 S CB -0.313 62.919 63.200 0.054 0.000 0.744 145 S HN 0.691 nan 8.310 nan 0.000 0.375 146 D N 1.659 122.083 120.400 0.040 0.000 2.447 146 D HA 0.079 4.719 4.640 0.000 0.000 0.265 146 D C 0.950 177.248 176.300 -0.003 0.000 1.250 146 D CA -0.330 53.683 54.000 0.020 0.000 1.046 146 D CB 0.124 40.932 40.800 0.013 0.000 1.095 146 D HN 0.668 nan 8.370 nan 0.000 0.555 147 E N -0.975 119.214 120.200 -0.018 0.000 2.427 147 E HA -0.144 4.206 4.350 0.000 0.000 0.196 147 E C 1.636 178.199 176.600 -0.062 0.000 1.028 147 E CA 0.784 57.152 56.400 -0.053 0.000 0.864 147 E CB -0.158 29.520 29.700 -0.037 0.000 0.813 147 E HN 0.336 nan 8.360 nan 0.000 0.514 148 S N 0.730 116.413 115.700 -0.029 0.000 2.399 148 S HA -0.106 4.364 4.470 0.000 0.000 0.231 148 S C 2.005 176.598 174.600 -0.013 0.000 1.022 148 S CA 0.984 59.176 58.200 -0.013 0.000 0.983 148 S CB -0.253 62.952 63.200 0.009 0.000 0.803 148 S HN 0.215 nan 8.310 nan 0.000 0.480 149 V N 1.162 121.060 119.914 -0.027 0.000 2.951 149 V HA 0.120 4.240 4.120 0.000 0.000 0.255 149 V C 2.176 178.187 176.094 -0.139 0.000 1.088 149 V CA 1.163 63.456 62.300 -0.012 0.000 1.109 149 V CB -0.526 31.322 31.823 0.042 0.000 0.724 149 V HN 0.498 nan 8.190 nan 0.000 0.471 150 I N -0.845 119.544 120.570 -0.303 0.000 2.617 150 I HA -0.127 4.043 4.170 0.000 0.000 0.256 150 I C 2.195 178.179 176.117 -0.223 0.000 1.167 150 I CA 0.794 61.793 61.300 -0.503 0.000 1.469 150 I CB -0.177 37.500 38.000 -0.540 0.000 1.098 150 I HN 0.210 nan 8.210 nan 0.000 0.436 151 L N 0.539 121.691 121.223 -0.118 0.000 2.056 151 L HA -0.187 4.153 4.340 0.000 0.000 0.207 151 L C 2.473 179.324 176.870 -0.032 0.000 1.078 151 L CA 1.830 56.630 54.840 -0.067 0.000 0.749 151 L CB -1.036 41.001 42.059 -0.035 0.000 0.901 151 L HN 0.357 nan 8.230 nan 0.000 0.433 152 E N -0.910 119.313 120.200 0.038 0.000 2.118 152 E HA -0.202 4.148 4.350 0.000 0.000 0.195 152 E C 1.846 178.540 176.600 0.158 0.000 0.992 152 E CA 1.742 58.244 56.400 0.169 0.000 0.804 152 E CB 0.278 30.131 29.700 0.254 0.000 0.741 152 E HN 0.408 nan 8.360 nan 0.000 0.458 153 T N 1.032 115.633 114.554 0.079 0.000 2.851 153 T HA -0.031 4.319 4.350 0.000 0.000 0.262 153 T C 1.847 176.515 174.700 -0.053 0.000 1.043 153 T CA 0.507 62.647 62.100 0.066 0.000 1.140 153 T CB 0.012 68.975 68.868 0.159 0.000 0.872 153 T HN 0.149 nan 8.240 nan 0.000 0.446 154 I N 2.040 122.559 120.570 -0.085 0.000 2.163 154 I HA -0.211 3.959 4.170 0.000 0.000 0.243 154 I C 2.318 178.295 176.117 -0.234 0.000 1.085 154 I CA 1.408 62.637 61.300 -0.118 0.000 1.347 154 I CB -0.713 37.223 38.000 -0.107 0.000 1.044 154 I HN 0.241 nan 8.210 nan 0.000 0.408 155 N N 0.967 119.471 118.700 -0.327 0.000 2.058 155 N HA -0.167 4.573 4.740 0.000 0.000 0.191 155 N C 1.812 176.566 175.510 -1.259 0.000 1.037 155 N CA 1.420 54.056 53.050 -0.692 0.000 0.848 155 N CB -0.686 37.455 38.487 -0.575 0.000 1.021 155 N HN 0.185 nan 8.380 nan 0.000 0.422 156 F N 1.356 120.758 119.950 -0.913 0.000 2.202 156 F HA -0.101 4.426 4.527 0.000 0.000 0.301 156 F C 2.280 177.769 175.800 -0.519 0.000 1.082 156 F CA 0.994 58.504 58.000 -0.816 0.000 1.313 156 F CB -0.404 38.007 39.000 -0.983 0.000 1.024 156 F HN 0.048 nan 8.300 nan 0.000 0.495 157 A N -0.278 122.392 122.820 -0.250 0.000 1.930 157 A HA -0.146 4.174 4.320 0.000 0.000 0.217 157 A C 2.270 179.763 177.584 -0.152 0.000 1.175 157 A CA 1.281 53.242 52.037 -0.126 0.000 0.627 157 A CB -0.526 18.439 19.000 -0.059 0.000 0.815 157 A HN 0.279 nan 8.150 nan 0.000 0.443 158 R N -1.515 118.822 120.500 -0.272 0.000 2.075 158 R HA -0.126 4.214 4.340 0.000 0.000 0.232 158 R C 1.988 178.235 176.300 -0.088 0.000 1.126 158 R CA 1.827 57.813 56.100 -0.191 0.000 0.963 158 R CB -0.420 29.734 30.300 -0.242 0.000 0.858 158 R HN 0.673 nan 8.270 nan 0.000 0.435 159 Y N -0.337 119.878 120.300 -0.142 0.000 2.200 159 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 159 Y C 2.353 178.209 175.900 -0.073 0.000 1.137 159 Y CA 0.529 58.547 58.100 -0.136 0.000 1.163 159 Y CB -1.026 37.305 38.460 -0.216 0.000 0.988 159 Y HN 0.083 nan 8.280 nan 0.000 0.518 160 A N 0.270 123.137 122.820 0.079 0.000 1.897 160 A HA 0.044 4.364 4.320 0.000 0.000 0.215 160 A C 2.493 180.083 177.584 0.011 0.000 1.181 160 A CA 1.529 53.600 52.037 0.057 0.000 0.620 160 A CB -1.157 17.877 19.000 0.058 0.000 0.821 160 A HN 0.373 nan 8.150 nan 0.000 0.443 161 A N -0.716 122.097 122.820 -0.012 0.000 1.933 161 A HA -0.096 4.225 4.320 0.000 0.000 0.218 161 A C 2.276 179.840 177.584 -0.033 0.000 1.175 161 A CA 2.327 54.345 52.037 -0.032 0.000 0.628 161 A CB -1.168 17.808 19.000 -0.040 0.000 0.814 161 A HN 0.431 nan 8.150 nan 0.000 0.444 162 T N 0.085 114.630 114.554 -0.016 0.000 2.857 162 T HA 0.093 4.443 4.350 0.000 0.000 0.266 162 T C 2.227 176.918 174.700 -0.016 0.000 1.048 162 T CA 1.268 63.358 62.100 -0.017 0.000 1.139 162 T CB -0.377 68.492 68.868 0.001 0.000 0.874 162 T HN 0.577 nan 8.240 nan 0.000 0.455 163 A N 1.617 124.436 122.820 -0.002 0.000 1.902 163 A HA -0.087 4.233 4.320 0.000 0.000 0.217 163 A C 2.585 180.155 177.584 -0.024 0.000 1.181 163 A CA 1.867 53.900 52.037 -0.007 0.000 0.623 163 A CB -0.833 18.172 19.000 0.009 0.000 0.818 163 A HN 0.442 nan 8.150 nan 0.000 0.443 164 S N -0.034 115.647 115.700 -0.033 0.000 2.383 164 S HA -0.004 4.466 4.470 0.000 0.000 0.227 164 S C 2.237 176.804 174.600 -0.056 0.000 1.026 164 S CA 1.086 59.254 58.200 -0.053 0.000 0.981 164 S CB -0.397 62.761 63.200 -0.069 0.000 0.818 164 S HN 0.789 nan 8.310 nan 0.000 0.472 165 A N 1.029 123.816 122.820 -0.056 0.000 1.930 165 A HA 0.023 4.343 4.320 0.000 0.000 0.217 165 A C 2.287 179.842 177.584 -0.049 0.000 1.175 165 A CA 1.041 53.041 52.037 -0.062 0.000 0.627 165 A CB -0.753 18.205 19.000 -0.069 0.000 0.815 165 A HN 0.331 nan 8.150 nan 0.000 0.443 166 V N -0.020 119.870 119.914 -0.039 0.000 2.407 166 V HA -0.244 3.876 4.120 0.000 0.000 0.248 166 V C 2.519 178.596 176.094 -0.028 0.000 1.055 166 V CA 1.922 64.204 62.300 -0.031 0.000 1.049 166 V CB -0.585 31.223 31.823 -0.025 0.000 0.662 166 V HN 0.581 nan 8.190 nan 0.000 0.455 167 L N -0.440 120.764 121.223 -0.030 0.000 2.109 167 L HA -0.057 4.283 4.340 0.000 0.000 0.207 167 L C 2.391 179.244 176.870 -0.028 0.000 1.086 167 L CA 1.507 56.331 54.840 -0.026 0.000 0.760 167 L CB -0.432 41.608 42.059 -0.031 0.000 0.910 167 L HN 0.359 nan 8.230 nan 0.000 0.437 168 A N -1.116 121.681 122.820 -0.038 0.000 2.169 168 A HA 0.343 4.663 4.320 0.000 0.000 0.210 168 A C 1.452 179.014 177.584 -0.038 0.000 1.168 168 A CA 0.626 52.640 52.037 -0.038 0.000 0.813 168 A CB 0.045 19.015 19.000 -0.050 0.000 0.861 168 A HN 0.428 nan 8.150 nan 0.000 0.481 169 G N 0.415 109.191 108.800 -0.040 0.000 2.291 169 G HA2 -0.066 3.894 3.960 0.000 0.000 0.271 169 G HA3 -0.066 3.894 3.960 0.000 0.000 0.271 169 G C 0.127 174.996 174.900 -0.051 0.000 1.099 169 G CA 0.593 45.669 45.100 -0.039 0.000 0.919 169 G HN 1.645 nan 8.290 nan 0.000 0.496 170 S N -1.027 114.634 115.700 -0.065 0.000 2.638 170 S HA 0.890 5.360 4.470 0.000 0.000 0.302 170 S C 0.376 174.917 174.600 -0.098 0.000 1.096 170 S CA 0.385 58.534 58.200 -0.086 0.000 0.953 170 S CB 2.247 65.386 63.200 -0.102 0.000 1.107 170 S HN 1.537 nan 8.310 nan 0.000 0.503 171 T N -0.651 113.830 114.554 -0.123 0.000 2.816 171 T HA 0.623 4.973 4.350 0.000 0.000 0.282 171 T C 0.107 174.708 174.700 -0.165 0.000 0.993 171 T CA -0.612 61.412 62.100 -0.127 0.000 0.994 171 T CB 0.455 69.244 68.868 -0.133 0.000 1.025 171 T HN 1.330 nan 8.240 nan 0.000 0.529 172 V N -0.611 119.221 119.914 -0.137 0.000 2.531 172 V HA 0.687 4.808 4.120 0.000 0.000 0.301 172 V C -0.412 175.616 176.094 -0.111 0.000 1.034 172 V CA -1.023 61.196 62.300 -0.134 0.000 0.865 172 V CB 1.381 33.154 31.823 -0.082 0.000 0.995 172 V HN 0.890 nan 8.190 nan 0.000 0.424 173 K N 3.093 123.423 120.400 -0.116 0.000 2.463 173 K HA 0.592 4.912 4.320 0.000 0.000 0.255 173 K C -1.148 175.493 176.600 0.067 0.000 0.942 173 K CA -0.599 55.680 56.287 -0.014 0.000 0.814 173 K CB 2.365 34.896 32.500 0.051 0.000 1.122 173 K HN 0.643 nan 8.250 nan 0.000 0.425 174 V N 5.493 125.436 119.914 0.049 0.000 2.555 174 V HA 0.233 4.353 4.120 0.000 0.000 0.286 174 V C 0.244 176.378 176.094 0.067 0.000 1.044 174 V CA -0.245 62.083 62.300 0.047 0.000 1.026 174 V CB 0.876 32.707 31.823 0.013 0.000 0.981 174 V HN 0.500 nan 8.190 nan 0.000 0.480 175 I N 5.864 126.473 120.570 0.063 0.000 2.439 175 I HA 0.333 4.503 4.170 0.000 0.000 0.285 175 I C -0.175 175.944 176.117 0.003 0.000 1.021 175 I CA -0.588 60.732 61.300 0.033 0.000 1.091 175 I CB 1.817 39.819 38.000 0.004 0.000 1.242 175 I HN 0.253 nan 8.210 nan 0.000 0.439 176 V N 5.352 125.262 119.914 -0.006 0.000 2.432 176 V HA 0.284 4.404 4.120 0.000 0.000 0.271 176 V C 0.444 176.525 176.094 -0.022 0.000 1.046 176 V CA -0.647 61.646 62.300 -0.012 0.000 0.945 176 V CB 1.057 32.873 31.823 -0.011 0.000 0.992 176 V HN 0.699 nan 8.190 nan 0.000 0.471 177 N N 4.440 123.128 118.700 -0.020 0.000 2.462 177 N HA 0.256 4.996 4.740 0.000 0.000 0.242 177 N C -0.608 174.891 175.510 -0.020 0.000 1.010 177 N CA -0.320 52.714 53.050 -0.027 0.000 0.939 177 N CB 1.251 39.723 38.487 -0.026 0.000 1.127 177 N HN 0.484 nan 8.380 nan 0.000 0.509 178 V N 4.021 123.921 119.914 -0.022 0.000 2.446 178 V HA 0.017 4.137 4.120 0.000 0.000 0.276 178 V C 1.776 177.861 176.094 -0.015 0.000 1.030 178 V CA -0.355 61.935 62.300 -0.017 0.000 1.033 178 V CB 0.738 32.549 31.823 -0.019 0.000 0.993 178 V HN 0.698 nan 8.190 nan 0.000 0.477 179 E N 4.094 124.288 120.200 -0.010 0.000 2.172 179 E HA -0.278 4.072 4.350 0.000 0.000 0.213 179 E C 1.905 178.500 176.600 -0.009 0.000 1.051 179 E CA 2.165 58.561 56.400 -0.007 0.000 0.860 179 E CB -0.286 29.412 29.700 -0.004 0.000 0.755 179 E HN 0.925 nan 8.360 nan 0.000 0.462 180 G N 0.712 109.506 108.800 -0.010 0.000 2.813 180 G HA2 -0.193 3.767 3.960 0.000 0.000 0.208 180 G HA3 -0.193 3.767 3.960 0.000 0.000 0.208 180 G C 0.310 175.202 174.900 -0.015 0.000 1.395 180 G CA 0.434 45.528 45.100 -0.011 0.000 0.849 180 G HN 0.228 nan 8.290 nan 0.000 0.617 181 D N 0.927 121.316 120.400 -0.018 0.000 2.312 181 D HA 0.312 4.952 4.640 0.000 0.000 0.252 181 D C -1.499 174.783 176.300 -0.030 0.000 1.150 181 D CA -2.090 51.896 54.000 -0.023 0.000 0.870 181 D CB 1.832 42.619 40.800 -0.022 0.000 1.153 181 D HN -0.035 nan 8.370 nan 0.000 0.457 182 P HA 0.074 nan 4.420 nan 0.000 0.251 182 P C 1.078 178.342 177.300 -0.061 0.000 1.223 182 P CA 0.062 63.132 63.100 -0.049 0.000 0.796 182 P CB 0.474 32.145 31.700 -0.048 0.000 1.068 183 S N -0.830 114.839 115.700 -0.051 0.000 2.474 183 S HA 0.017 4.487 4.470 0.000 0.000 0.235 183 S C 1.586 176.151 174.600 -0.058 0.000 0.997 183 S CA 0.496 58.663 58.200 -0.054 0.000 0.949 183 S CB -0.838 62.339 63.200 -0.038 0.000 0.766 183 S HN 0.039 nan 8.310 nan 0.000 0.517 184 I N 0.946 121.484 120.570 -0.054 0.000 2.141 184 I HA -0.104 4.066 4.170 0.000 0.000 0.236 184 I C 2.690 178.766 176.117 -0.067 0.000 1.071 184 I CA 1.095 62.366 61.300 -0.049 0.000 1.345 184 I CB -0.533 37.445 38.000 -0.037 0.000 1.066 184 I HN 0.271 nan 8.210 nan 0.000 0.406 185 A N 0.759 123.531 122.820 -0.079 0.000 1.883 185 A HA -0.209 4.111 4.320 0.000 0.000 0.217 185 A C 2.509 179.993 177.584 -0.167 0.000 1.186 185 A CA 2.039 54.009 52.037 -0.112 0.000 0.624 185 A CB -1.021 17.913 19.000 -0.110 0.000 0.822 185 A HN 0.457 nan 8.150 nan 0.000 0.444 186 A N 0.123 122.846 122.820 -0.162 0.000 1.883 186 A HA -0.228 4.092 4.320 0.000 0.000 0.217 186 A C 1.988 179.468 177.584 -0.174 0.000 1.186 186 A CA 1.810 53.728 52.037 -0.198 0.000 0.624 186 A CB -0.657 18.249 19.000 -0.157 0.000 0.822 186 A HN 0.590 nan 8.150 nan 0.000 0.444 187 N N -0.792 117.841 118.700 -0.112 0.000 2.270 187 N HA -0.126 4.614 4.740 0.000 0.000 0.181 187 N C 1.750 177.214 175.510 -0.077 0.000 1.016 187 N CA 1.414 54.418 53.050 -0.077 0.000 0.870 187 N CB -0.154 38.305 38.487 -0.047 0.000 0.979 187 N HN 0.617 nan 8.380 nan 0.000 0.431 188 E N 1.410 121.556 120.200 -0.090 0.000 2.072 188 E HA -0.000 4.350 4.350 0.000 0.000 0.191 188 E C 1.986 178.526 176.600 -0.100 0.000 0.985 188 E CA 0.738 57.098 56.400 -0.067 0.000 0.801 188 E CB -0.204 29.466 29.700 -0.050 0.000 0.750 188 E HN 0.292 nan 8.360 nan 0.000 0.452 189 I N 0.263 120.677 120.570 -0.259 0.000 2.179 189 I HA -0.274 3.896 4.170 0.000 0.000 0.242 189 I C 2.200 178.176 176.117 -0.235 0.000 1.088 189 I CA 1.069 62.069 61.300 -0.500 0.000 1.357 189 I CB -0.275 37.226 38.000 -0.832 0.000 1.051 189 I HN 0.171 nan 8.210 nan 0.000 0.409 190 I N 0.125 120.597 120.570 -0.165 0.000 2.226 190 I HA -0.290 3.880 4.170 0.000 0.000 0.245 190 I C 2.732 178.829 176.117 -0.035 0.000 1.100 190 I CA 1.269 62.529 61.300 -0.067 0.000 1.374 190 I CB -0.466 37.523 38.000 -0.018 0.000 1.057 190 I HN 0.150 nan 8.210 nan 0.000 0.413 191 R N 0.711 121.203 120.500 -0.014 0.000 2.091 191 R HA -0.147 4.193 4.340 0.000 0.000 0.238 191 R C 2.495 178.813 176.300 0.029 0.000 1.136 191 R CA 1.893 58.002 56.100 0.014 0.000 0.959 191 R CB -0.131 30.177 30.300 0.013 0.000 0.856 191 R HN 0.273 nan 8.270 nan 0.000 0.437 192 S N 0.041 115.783 115.700 0.069 0.000 2.419 192 S HA -0.092 4.378 4.470 0.000 0.000 0.233 192 S C 1.620 176.263 174.600 0.073 0.000 1.016 192 S CA 0.915 59.189 58.200 0.123 0.000 0.974 192 S CB -0.005 63.383 63.200 0.313 0.000 0.786 192 S HN 0.238 nan 8.310 nan 0.000 0.492 193 M N 0.922 120.523 119.600 0.002 0.000 2.562 193 M HA 0.211 4.691 4.480 0.000 0.000 0.257 193 M C 0.705 176.935 176.300 -0.117 0.000 1.099 193 M CA 0.685 55.875 55.300 -0.183 0.000 1.099 193 M CB -0.967 31.227 32.600 -0.676 0.000 1.427 193 M HN 0.115 nan 8.290 nan 0.000 0.489 194 K N 0.000 120.396 120.400 -0.007 0.000 2.780 194 K HA 0.000 4.320 4.320 0.000 0.000 0.191 194 K CA 0.000 56.340 56.287 0.088 0.000 0.838 194 K CB 0.000 32.550 32.500 0.083 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543