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 3jw0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKRIHKELN DLARDPPAQC SAGPVGDDMF HWQATIMGPN DSPYQGGVFF DATA SEQUENCE LTIHFPTDYP FKPPKVAFTT RIYHPNINSN GSISLDILRS QWSPALKISK DATA SEQUENCE VLLSICSLLC DPNPDDPLVP EIARIYKTDR EKYNRIAREW TQKYAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.632 177.584 0.080 0.000 1.274 2 A CA 0.000 52.125 52.037 0.146 0.000 0.836 2 A CB 0.000 19.142 19.000 0.237 0.000 0.831 3 S N 0.707 116.469 115.700 0.103 0.000 2.422 3 S HA -0.318 4.152 4.470 -0.000 0.000 0.248 3 S C 1.928 176.618 174.600 0.150 0.000 1.069 3 S CA 2.311 60.587 58.200 0.127 0.000 1.214 3 S CB -0.551 62.690 63.200 0.068 0.000 1.122 3 S HN 0.673 nan 8.310 nan 0.000 0.432 4 K N 0.704 121.148 120.400 0.073 0.000 2.076 4 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 4 K C 2.451 179.090 176.600 0.064 0.000 1.051 4 K CA 0.823 57.145 56.287 0.059 0.000 0.949 4 K CB -0.083 32.429 32.500 0.021 0.000 0.726 4 K HN 0.089 nan 8.250 nan 0.000 0.443 5 R N 1.630 122.150 120.500 0.034 0.000 2.080 5 R HA -0.062 4.277 4.340 -0.000 0.000 0.236 5 R C 1.994 178.313 176.300 0.031 0.000 1.137 5 R CA 1.846 57.953 56.100 0.012 0.000 0.943 5 R CB -0.789 29.487 30.300 -0.040 0.000 0.846 5 R HN 0.300 nan 8.270 nan 0.000 0.431 6 I N -0.149 120.418 120.570 -0.006 0.000 2.252 6 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 6 I C 2.340 178.435 176.117 -0.037 0.000 1.102 6 I CA 1.369 62.578 61.300 -0.153 0.000 1.385 6 I CB -0.605 37.177 38.000 -0.364 0.000 1.064 6 I HN 0.340 nan 8.210 nan 0.000 0.414 7 H N 1.011 120.080 119.070 -0.001 0.000 2.321 7 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 7 H C 2.237 177.596 175.328 0.053 0.000 1.087 7 H CA 1.662 57.729 56.048 0.032 0.000 1.319 7 H CB 0.010 29.772 29.762 0.000 0.000 1.379 7 H HN 0.263 nan 8.280 nan 0.000 0.501 8 K N 1.093 121.588 120.400 0.158 0.000 2.211 8 K HA -0.146 4.173 4.320 -0.000 0.000 0.203 8 K C 2.048 178.711 176.600 0.105 0.000 1.050 8 K CA 1.191 57.541 56.287 0.106 0.000 0.945 8 K CB 0.140 32.681 32.500 0.068 0.000 0.732 8 K HN 0.231 nan 8.250 nan 0.000 0.451 9 E N 0.326 120.593 120.200 0.112 0.000 2.150 9 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 9 E C 1.892 178.635 176.600 0.238 0.000 0.985 9 E CA 0.743 57.226 56.400 0.139 0.000 0.814 9 E CB 0.009 29.765 29.700 0.092 0.000 0.752 9 E HN 0.259 nan 8.360 nan 0.000 0.466 10 L N 1.042 122.440 121.223 0.292 0.000 2.093 10 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 10 L C 1.324 178.264 176.870 0.117 0.000 1.085 10 L CA 1.841 56.848 54.840 0.279 0.000 0.755 10 L CB -0.449 41.690 42.059 0.133 0.000 0.904 10 L HN 0.124 nan 8.230 nan 0.000 0.435 11 N N -0.576 118.184 118.700 0.100 0.000 2.188 11 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 11 N C 0.992 176.542 175.510 0.066 0.000 1.018 11 N CA 1.093 54.184 53.050 0.067 0.000 0.858 11 N CB -0.200 38.327 38.487 0.067 0.000 0.989 11 N HN 0.443 nan 8.380 nan 0.000 0.426 12 D N 1.009 121.460 120.400 0.085 0.000 2.264 12 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 12 D C 1.802 178.151 176.300 0.082 0.000 0.966 12 D CA 0.624 54.669 54.000 0.076 0.000 0.864 12 D CB 0.047 40.895 40.800 0.080 0.000 0.933 12 D HN 0.312 nan 8.370 nan 0.000 0.499 13 L N 0.179 121.465 121.223 0.105 0.000 2.375 13 L HA 0.099 4.439 4.340 -0.000 0.000 0.215 13 L C 1.999 178.903 176.870 0.056 0.000 1.108 13 L CA 0.301 55.203 54.840 0.103 0.000 0.830 13 L CB 0.150 42.307 42.059 0.163 0.000 0.959 13 L HN -0.094 nan 8.230 nan 0.000 0.457 14 A N -0.031 122.813 122.820 0.040 0.000 2.308 14 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 14 A C 1.769 179.365 177.584 0.020 0.000 1.216 14 A CA 0.226 52.272 52.037 0.015 0.000 0.864 14 A CB -0.231 18.765 19.000 -0.006 0.000 0.902 14 A HN 0.489 nan 8.150 nan 0.000 0.499 15 R N -1.787 118.731 120.500 0.030 0.000 2.507 15 R HA 0.291 4.631 4.340 -0.000 0.000 0.230 15 R C -0.346 175.972 176.300 0.030 0.000 0.897 15 R CA 0.863 56.980 56.100 0.027 0.000 1.006 15 R CB -0.125 30.192 30.300 0.028 0.000 1.341 15 R HN 0.094 nan 8.270 nan 0.000 0.604 16 D N 1.619 122.042 120.400 0.038 0.000 3.220 16 D HA 0.210 4.850 4.640 -0.000 0.000 0.309 16 D C -2.492 173.837 176.300 0.048 0.000 1.276 16 D CA -1.744 52.279 54.000 0.039 0.000 0.736 16 D CB 0.878 41.701 40.800 0.038 0.000 1.304 16 D HN 0.049 nan 8.370 nan 0.000 0.582 17 P HA 0.094 nan 4.420 nan 0.000 0.261 17 P C -2.205 175.129 177.300 0.057 0.000 1.173 17 P CA -0.676 62.458 63.100 0.057 0.000 0.760 17 P CB 0.185 31.914 31.700 0.049 0.000 0.783 18 P HA 0.056 nan 4.420 nan 0.000 0.271 18 P C -0.341 176.993 177.300 0.058 0.000 1.233 18 P CA -0.184 62.952 63.100 0.061 0.000 0.789 18 P CB 0.480 32.222 31.700 0.069 0.000 0.951 19 A N 1.728 124.580 122.820 0.053 0.000 2.440 19 A HA 0.156 4.476 4.320 -0.000 0.000 0.251 19 A C 0.754 178.374 177.584 0.061 0.000 1.089 19 A CA -0.120 51.949 52.037 0.053 0.000 0.779 19 A CB -0.329 18.700 19.000 0.049 0.000 1.022 19 A HN 0.595 nan 8.150 nan 0.000 0.492 20 Q N -1.897 117.941 119.800 0.064 0.000 2.452 20 Q HA -0.202 4.138 4.340 -0.000 0.000 0.248 20 Q C -0.306 175.741 176.000 0.079 0.000 0.874 20 Q CA 1.366 57.213 55.803 0.074 0.000 1.208 20 Q CB -3.127 25.660 28.738 0.081 0.000 1.569 20 Q HN 1.287 nan 8.270 nan 0.000 0.579 21 C N -0.873 118.472 119.300 0.074 0.000 2.752 21 C HA 0.805 5.265 4.460 -0.000 0.000 0.360 21 C C 0.283 175.322 174.990 0.082 0.000 1.081 21 C CA -0.667 58.399 59.018 0.080 0.000 1.272 21 C CB 1.902 29.687 27.740 0.075 0.000 1.754 21 C HN 0.410 nan 8.230 nan 0.000 0.483 22 S N 1.401 117.154 115.700 0.088 0.000 2.526 22 S HA 0.967 5.437 4.470 -0.000 0.000 0.293 22 S C -0.708 173.949 174.600 0.094 0.000 1.092 22 S CA -0.088 58.160 58.200 0.080 0.000 0.980 22 S CB 1.905 65.142 63.200 0.062 0.000 1.048 22 S HN 2.213 nan 8.310 nan 0.000 0.483 23 A N 1.278 124.148 122.820 0.084 0.000 2.549 23 A HA 1.017 5.337 4.320 -0.000 0.000 0.297 23 A C -0.084 177.411 177.584 -0.148 0.000 1.061 23 A CA -0.379 51.720 52.037 0.103 0.000 0.690 23 A CB 1.373 20.576 19.000 0.339 0.000 1.287 23 A HN 1.939 nan 8.150 nan 0.000 0.402 24 G N 0.036 108.610 108.800 -0.377 0.000 2.576 24 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 24 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 24 G C -3.607 170.702 174.900 -0.985 0.000 1.442 24 G CA -1.076 43.527 45.100 -0.828 0.000 0.792 24 G HN 0.465 nan 8.290 nan 0.000 0.491 25 P HA 0.292 nan 4.420 nan 0.000 0.271 25 P C 0.070 177.220 177.300 -0.251 0.000 1.220 25 P CA -0.323 62.395 63.100 -0.637 0.000 0.768 25 P CB 1.274 32.707 31.700 -0.446 0.000 0.848 26 V N 4.790 124.660 119.914 -0.073 0.000 2.403 26 V HA 0.303 4.423 4.120 -0.000 0.000 0.265 26 V C 1.442 177.525 176.094 -0.019 0.000 1.034 26 V CA 1.492 63.778 62.300 -0.024 0.000 1.036 26 V CB -0.667 31.181 31.823 0.042 0.000 1.032 26 V HN 1.049 nan 8.190 nan 0.000 0.478 27 G N 5.194 113.965 108.800 -0.048 0.000 2.557 27 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.292 27 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.292 27 G C 0.415 175.291 174.900 -0.041 0.000 1.162 27 G CA 0.523 45.602 45.100 -0.035 0.000 0.964 27 G HN 0.578 nan 8.290 nan 0.000 0.541 28 D N 0.733 121.123 120.400 -0.015 0.000 2.489 28 D HA 0.177 4.817 4.640 -0.000 0.000 0.231 28 D C 0.446 176.740 176.300 -0.010 0.000 1.114 28 D CA 0.462 54.451 54.000 -0.018 0.000 0.842 28 D CB 0.373 41.171 40.800 -0.004 0.000 1.133 28 D HN 0.438 nan 8.370 nan 0.000 0.506 29 D N 0.871 121.289 120.400 0.029 0.000 2.425 29 D HA -0.027 4.613 4.640 -0.000 0.000 0.247 29 D C 1.472 177.768 176.300 -0.006 0.000 1.147 29 D CA 0.008 54.029 54.000 0.036 0.000 0.879 29 D CB 0.783 41.672 40.800 0.148 0.000 1.179 29 D HN -0.292 nan 8.370 nan 0.000 0.456 30 M N 3.321 122.811 119.600 -0.183 0.000 2.394 30 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 30 M C 0.810 177.043 176.300 -0.111 0.000 1.073 30 M CA 0.723 55.888 55.300 -0.224 0.000 1.111 30 M CB -0.593 31.704 32.600 -0.506 0.000 1.401 30 M HN 0.494 nan 8.290 nan 0.000 0.448 31 F N -1.058 118.931 119.950 0.065 0.000 2.797 31 F HA 0.045 4.572 4.527 -0.000 0.000 0.302 31 F C 0.583 176.258 175.800 -0.209 0.000 1.130 31 F CA 0.075 58.054 58.000 -0.036 0.000 1.387 31 F CB -0.433 38.457 39.000 -0.183 0.000 1.107 31 F HN 0.097 nan 8.300 nan 0.000 0.577 32 H N -1.482 117.862 119.070 0.456 0.000 2.658 32 H HA 0.210 4.766 4.556 -0.000 0.000 0.337 32 H C -1.253 174.365 175.328 0.482 0.000 1.009 32 H CA -1.098 55.143 56.048 0.321 0.000 1.231 32 H CB 0.741 30.580 29.762 0.127 0.000 1.508 32 H HN -0.041 nan 8.280 nan 0.000 0.517 33 W N 1.780 123.148 121.300 0.113 0.000 2.761 33 W HA 0.368 5.028 4.660 -0.000 0.000 0.340 33 W C 0.358 176.890 176.519 0.022 0.000 1.072 33 W CA -0.703 56.677 57.345 0.058 0.000 1.215 33 W CB 1.467 30.954 29.460 0.046 0.000 1.420 33 W HN 0.510 nan 8.180 nan 0.000 0.519 34 Q N 1.860 121.766 119.800 0.177 0.000 2.214 34 Q HA 0.795 5.135 4.340 -0.000 0.000 0.251 34 Q C -0.987 175.102 176.000 0.148 0.000 0.936 34 Q CA -0.430 55.441 55.803 0.113 0.000 0.894 34 Q CB 1.647 30.404 28.738 0.033 0.000 1.252 34 Q HN 0.542 nan 8.270 nan 0.000 0.448 35 A N 1.635 124.549 122.820 0.157 0.000 2.520 35 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 35 A C -1.118 176.594 177.584 0.213 0.000 1.051 35 A CA -0.351 51.780 52.037 0.155 0.000 0.690 35 A CB 1.899 20.954 19.000 0.093 0.000 1.281 35 A HN 0.762 nan 8.150 nan 0.000 0.402 36 T N -0.721 113.946 114.554 0.188 0.000 2.893 36 T HA 0.770 5.120 4.350 -0.000 0.000 0.293 36 T C -0.834 173.933 174.700 0.113 0.000 1.027 36 T CA -0.432 61.776 62.100 0.180 0.000 0.988 36 T CB 0.931 69.934 68.868 0.224 0.000 1.043 36 T HN 0.564 nan 8.240 nan 0.000 0.461 37 I N 3.078 123.717 120.570 0.116 0.000 2.497 37 I HA 0.286 4.455 4.170 -0.000 0.000 0.284 37 I C 0.059 176.293 176.117 0.194 0.000 1.060 37 I CA -0.842 60.549 61.300 0.151 0.000 1.071 37 I CB 2.031 40.135 38.000 0.174 0.000 1.216 37 I HN 0.572 nan 8.210 nan 0.000 0.442 38 M N 4.734 124.418 119.600 0.139 0.000 2.307 38 M HA 0.136 4.616 4.480 -0.000 0.000 0.346 38 M C 0.951 177.374 176.300 0.206 0.000 1.552 38 M CA 0.057 55.443 55.300 0.144 0.000 1.116 38 M CB 0.405 33.064 32.600 0.098 0.000 1.889 38 M HN 0.737 nan 8.290 nan 0.000 0.460 39 G N 7.077 116.073 108.800 0.326 0.000 2.138 39 G HA2 0.072 4.032 3.960 -0.000 0.000 0.256 39 G HA3 0.072 4.032 3.960 -0.000 0.000 0.256 39 G C -2.371 172.670 174.900 0.235 0.000 1.141 39 G CA -0.888 44.420 45.100 0.346 0.000 0.967 39 G HN 0.443 nan 8.290 nan 0.000 0.435 40 P HA -0.093 nan 4.420 nan 0.000 0.264 40 P C 0.053 177.447 177.300 0.156 0.000 1.179 40 P CA 0.090 63.280 63.100 0.150 0.000 0.763 40 P CB 0.808 32.589 31.700 0.135 0.000 0.806 41 N N 1.751 120.521 118.700 0.117 0.000 2.482 41 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 41 N C -0.014 175.552 175.510 0.093 0.000 1.236 41 N CA 0.157 53.266 53.050 0.098 0.000 0.938 41 N CB -0.124 38.407 38.487 0.074 0.000 1.128 41 N HN 0.407 nan 8.380 nan 0.000 0.448 42 D N -0.221 120.225 120.400 0.078 0.000 2.718 42 D HA -0.149 4.491 4.640 -0.000 0.000 0.242 42 D C -1.026 175.325 176.300 0.085 0.000 1.123 42 D CA 0.915 54.955 54.000 0.066 0.000 0.690 42 D CB -1.288 39.546 40.800 0.057 0.000 1.059 42 D HN 0.544 nan 8.370 nan 0.000 0.429 43 S N -1.932 113.825 115.700 0.094 0.000 2.547 43 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 43 S C -2.552 172.052 174.600 0.006 0.000 1.150 43 S CA -1.069 57.199 58.200 0.115 0.000 0.850 43 S CB 2.960 66.305 63.200 0.241 0.000 1.118 43 S HN -0.192 nan 8.310 nan 0.000 0.461 44 P HA 0.028 nan 4.420 nan 0.000 0.250 44 P C -0.216 176.806 177.300 -0.464 0.000 1.239 44 P CA 0.745 63.624 63.100 -0.370 0.000 0.756 44 P CB -0.664 30.723 31.700 -0.522 0.000 1.013 45 Y N -1.420 118.952 120.300 0.119 0.000 2.557 45 Y HA 0.271 4.821 4.550 -0.000 0.000 0.247 45 Y C 1.375 177.399 175.900 0.207 0.000 1.164 45 Y CA -0.746 57.479 58.100 0.208 0.000 1.218 45 Y CB -0.156 38.425 38.460 0.202 0.000 1.210 45 Y HN -0.055 nan 8.280 nan 0.000 0.529 46 Q N 1.193 121.122 119.800 0.215 0.000 2.308 46 Q HA 0.187 4.527 4.340 -0.000 0.000 0.313 46 Q C 1.247 177.329 176.000 0.137 0.000 1.075 46 Q CA 1.534 57.434 55.803 0.161 0.000 0.995 46 Q CB 0.157 28.952 28.738 0.094 0.000 1.107 46 Q HN 0.737 nan 8.270 nan 0.000 0.380 47 G N 2.461 111.336 108.800 0.125 0.000 2.159 47 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.256 47 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.256 47 G C 0.191 175.117 174.900 0.043 0.000 0.977 47 G CA -0.163 44.982 45.100 0.074 0.000 0.652 47 G HN 0.932 nan 8.290 nan 0.000 0.531 48 G N -1.170 107.684 108.800 0.090 0.000 2.412 48 G HA2 0.656 4.616 3.960 -0.000 0.000 0.318 48 G HA3 0.656 4.616 3.960 -0.000 0.000 0.318 48 G C -0.584 174.178 174.900 -0.230 0.000 1.146 48 G CA -0.208 44.812 45.100 -0.132 0.000 0.882 48 G HN 0.913 nan 8.290 nan 0.000 0.501 49 V N 1.868 121.481 119.914 -0.502 0.000 2.376 49 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 49 V C -1.001 174.592 176.094 -0.835 0.000 1.015 49 V CA -0.521 61.507 62.300 -0.453 0.000 0.834 49 V CB 0.565 32.192 31.823 -0.326 0.000 1.001 49 V HN 0.549 nan 8.190 nan 0.000 0.428 50 F N 4.733 124.466 119.950 -0.362 0.000 2.443 50 F HA 0.694 5.221 4.527 -0.000 0.000 0.335 50 F C -0.082 175.510 175.800 -0.348 0.000 1.104 50 F CA -0.648 57.191 58.000 -0.268 0.000 1.013 50 F CB 1.334 40.382 39.000 0.080 0.000 1.136 50 F HN 0.291 nan 8.300 nan 0.000 0.470 51 F N 2.797 122.946 119.950 0.331 0.000 2.458 51 F HA 0.753 5.280 4.527 -0.000 0.000 0.330 51 F C -0.552 175.344 175.800 0.162 0.000 1.082 51 F CA -0.998 57.117 58.000 0.192 0.000 0.995 51 F CB 1.289 40.359 39.000 0.117 0.000 1.170 51 F HN 0.102 nan 8.300 nan 0.000 0.478 52 L N 0.418 121.762 121.223 0.202 0.000 2.327 52 L HA 0.691 5.031 4.340 -0.000 0.000 0.258 52 L C -0.548 176.341 176.870 0.032 0.000 1.024 52 L CA -0.585 54.248 54.840 -0.011 0.000 0.825 52 L CB 2.344 44.224 42.059 -0.297 0.000 1.386 52 L HN 0.464 nan 8.230 nan 0.000 0.417 53 T N 1.831 116.376 114.554 -0.015 0.000 2.815 53 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 53 T C -0.388 174.293 174.700 -0.032 0.000 1.000 53 T CA -0.155 61.954 62.100 0.015 0.000 0.958 53 T CB 0.482 69.363 68.868 0.021 0.000 0.944 53 T HN 0.259 nan 8.240 nan 0.000 0.442 54 I N 3.357 123.912 120.570 -0.026 0.000 2.336 54 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 54 I C 0.281 176.299 176.117 -0.165 0.000 0.991 54 I CA -0.704 60.468 61.300 -0.213 0.000 1.227 54 I CB 1.020 38.804 38.000 -0.359 0.000 1.366 54 I HN 0.642 nan 8.210 nan 0.000 0.466 55 H N 7.022 125.872 119.070 -0.367 0.000 2.708 55 H HA 0.392 4.947 4.556 -0.000 0.000 0.320 55 H C -1.441 173.640 175.328 -0.411 0.000 0.991 55 H CA -0.819 55.099 56.048 -0.217 0.000 1.243 55 H CB 0.967 30.724 29.762 -0.008 0.000 1.446 55 H HN 0.414 nan 8.280 nan 0.000 0.502 56 F N 7.436 127.328 119.950 -0.097 0.000 2.421 56 F HA 0.209 4.735 4.527 -0.000 0.000 0.358 56 F C -1.713 173.905 175.800 -0.303 0.000 1.115 56 F CA -1.796 56.021 58.000 -0.305 0.000 1.160 56 F CB 0.755 39.584 39.000 -0.285 0.000 1.123 56 F HN 0.477 nan 8.300 nan 0.000 0.508 57 P HA -0.001 nan 4.420 nan 0.000 0.272 57 P C 0.767 177.921 177.300 -0.242 0.000 1.240 57 P CA -0.122 62.779 63.100 -0.333 0.000 0.791 57 P CB 0.768 32.295 31.700 -0.287 0.000 0.978 58 T N -3.291 111.086 114.554 -0.297 0.000 2.977 58 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 58 T C 0.832 175.505 174.700 -0.045 0.000 1.105 58 T CA 1.248 63.176 62.100 -0.287 0.000 1.116 58 T CB -0.762 67.972 68.868 -0.222 0.000 0.878 58 T HN 0.261 nan 8.240 nan 0.000 0.509 59 D N 0.005 120.411 120.400 0.011 0.000 2.328 59 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 59 D C 0.073 176.498 176.300 0.208 0.000 1.072 59 D CA -0.209 53.877 54.000 0.143 0.000 0.850 59 D CB -0.336 40.531 40.800 0.111 0.000 0.922 59 D HN 0.522 nan 8.370 nan 0.000 0.516 60 Y N 3.013 123.327 120.300 0.023 0.000 2.597 60 Y HA 0.060 4.609 4.550 -0.000 0.000 0.336 60 Y C -1.512 174.359 175.900 -0.048 0.000 1.216 60 Y CA -1.260 56.848 58.100 0.013 0.000 1.463 60 Y CB 0.937 39.432 38.460 0.059 0.000 1.303 60 Y HN -0.090 nan 8.280 nan 0.000 0.576 61 P HA 0.079 nan 4.420 nan 0.000 0.263 61 P C 0.491 177.687 177.300 -0.174 0.000 1.448 61 P CA 0.387 62.957 63.100 -0.883 0.000 0.983 61 P CB -0.234 30.805 31.700 -1.102 0.000 1.481 62 F N 0.584 120.565 119.950 0.052 0.000 2.259 62 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 62 F C 1.435 177.337 175.800 0.169 0.000 1.088 62 F CA 0.808 58.886 58.000 0.130 0.000 1.358 62 F CB -0.017 39.010 39.000 0.045 0.000 1.040 62 F HN -0.218 nan 8.300 nan 0.000 0.505 63 K N 0.961 121.453 120.400 0.153 0.000 2.203 63 K HA 0.349 4.669 4.320 -0.000 0.000 0.251 63 K C -2.605 173.614 176.600 -0.635 0.000 0.944 63 K CA -2.254 53.943 56.287 -0.150 0.000 0.829 63 K CB 1.288 33.730 32.500 -0.097 0.000 1.125 63 K HN -0.213 nan 8.250 nan 0.000 0.430 64 P HA 0.176 nan 4.420 nan 0.000 0.274 64 P C -2.587 174.237 177.300 -0.794 0.000 1.237 64 P CA -1.362 60.705 63.100 -1.723 0.000 0.793 64 P CB -0.081 30.935 31.700 -1.140 0.000 0.977 65 P HA 0.216 nan 4.420 nan 0.000 0.297 65 P C -0.553 176.474 177.300 -0.455 0.000 1.331 65 P CA -0.733 62.036 63.100 -0.552 0.000 0.803 65 P CB 0.462 31.714 31.700 -0.746 0.000 0.929 66 K N 2.599 122.767 120.400 -0.385 0.000 2.436 66 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 66 K C -0.650 175.815 176.600 -0.224 0.000 1.044 66 K CA 0.010 56.145 56.287 -0.254 0.000 1.028 66 K CB 0.038 32.428 32.500 -0.184 0.000 0.919 66 K HN 0.134 nan 8.250 nan 0.000 0.474 67 V N 2.459 122.256 119.914 -0.195 0.000 2.604 67 V HA 0.800 4.920 4.120 -0.000 0.000 0.305 67 V C -0.628 175.371 176.094 -0.159 0.000 1.043 67 V CA -0.360 61.822 62.300 -0.196 0.000 0.888 67 V CB 1.438 33.126 31.823 -0.225 0.000 0.995 67 V HN 1.043 nan 8.190 nan 0.000 0.429 68 A N 3.887 126.615 122.820 -0.153 0.000 2.549 68 A HA 0.845 5.165 4.320 -0.000 0.000 0.297 68 A C -1.369 176.147 177.584 -0.113 0.000 1.061 68 A CA -0.486 51.491 52.037 -0.101 0.000 0.690 68 A CB 1.207 20.196 19.000 -0.018 0.000 1.287 68 A HN 0.554 nan 8.150 nan 0.000 0.402 69 F N 1.457 121.406 119.950 -0.001 0.000 2.445 69 F HA 0.333 4.860 4.527 -0.000 0.000 0.359 69 F C 1.678 177.520 175.800 0.070 0.000 1.101 69 F CA 0.619 58.641 58.000 0.037 0.000 1.177 69 F CB 1.655 40.656 39.000 0.002 0.000 1.110 69 F HN 0.652 nan 8.300 nan 0.000 0.522 70 T N 0.886 115.619 114.554 0.297 0.000 2.978 70 T HA -0.034 4.316 4.350 -0.000 0.000 0.262 70 T C 0.891 175.738 174.700 0.245 0.000 1.063 70 T CA 0.772 63.005 62.100 0.221 0.000 1.140 70 T CB -0.055 68.930 68.868 0.195 0.000 0.886 70 T HN 0.451 nan 8.240 nan 0.000 0.470 71 T N 2.970 117.737 114.554 0.354 0.000 2.913 71 T HA 0.223 4.573 4.350 -0.000 0.000 0.297 71 T C 0.360 175.191 174.700 0.217 0.000 1.029 71 T CA -0.438 61.842 62.100 0.301 0.000 1.104 71 T CB 0.607 69.682 68.868 0.346 0.000 0.964 71 T HN -0.019 nan 8.240 nan 0.000 0.532 72 R N 2.375 122.905 120.500 0.051 0.000 2.370 72 R HA 0.360 4.700 4.340 -0.000 0.000 0.309 72 R C -0.434 176.021 176.300 0.258 0.000 1.059 72 R CA -0.042 56.009 56.100 -0.081 0.000 0.981 72 R CB 0.116 29.851 30.300 -0.943 0.000 0.972 72 R HN 0.585 nan 8.270 nan 0.000 0.437 73 I N 2.938 123.647 120.570 0.232 0.000 2.545 73 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 73 I C -1.025 175.229 176.117 0.229 0.000 1.040 73 I CA -1.042 60.377 61.300 0.198 0.000 1.068 73 I CB 1.764 39.481 38.000 -0.471 0.000 1.251 73 I HN 0.515 nan 8.210 nan 0.000 0.424 74 Y N 7.582 127.932 120.300 0.082 0.000 2.802 74 Y HA 0.361 4.910 4.550 -0.000 0.000 0.330 74 Y C -0.713 175.140 175.900 -0.078 0.000 1.193 74 Y CA -0.007 57.836 58.100 -0.429 0.000 1.427 74 Y CB -0.310 37.572 38.460 -0.963 0.000 1.357 74 Y HN 0.488 nan 8.280 nan 0.000 0.501 75 H N 4.992 123.887 119.070 -0.292 0.000 2.797 75 H HA 0.364 4.920 4.556 -0.000 0.000 0.372 75 H C -2.350 172.828 175.328 -0.250 0.000 1.168 75 H CA -2.444 53.516 56.048 -0.146 0.000 1.163 75 H CB 2.909 32.549 29.762 -0.203 0.000 1.778 75 H HN 0.234 nan 8.280 nan 0.000 0.551 76 P HA 0.059 nan 4.420 nan 0.000 0.224 76 P C -0.107 177.221 177.300 0.047 0.000 1.157 76 P CA 0.861 63.914 63.100 -0.078 0.000 0.799 76 P CB 0.544 32.079 31.700 -0.274 0.000 0.809 77 N N -0.749 118.094 118.700 0.237 0.000 2.273 77 N HA 0.245 4.984 4.740 -0.000 0.000 0.231 77 N C -0.397 175.049 175.510 -0.106 0.000 1.134 77 N CA 0.103 53.149 53.050 -0.007 0.000 0.856 77 N CB 0.178 38.630 38.487 -0.058 0.000 1.068 77 N HN 0.112 nan 8.380 nan 0.000 0.510 78 I N 0.800 121.323 120.570 -0.078 0.000 2.534 78 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 78 I C -0.826 175.263 176.117 -0.048 0.000 1.094 78 I CA -1.106 60.144 61.300 -0.083 0.000 1.055 78 I CB 1.480 39.368 38.000 -0.187 0.000 1.225 78 I HN 0.063 nan 8.210 nan 0.000 0.435 79 N N 3.214 121.904 118.700 -0.016 0.000 2.364 79 N HA 0.145 4.885 4.740 -0.000 0.000 0.264 79 N C 1.031 176.558 175.510 0.028 0.000 1.263 79 N CA -0.239 52.809 53.050 -0.004 0.000 0.959 79 N CB 0.426 38.915 38.487 0.003 0.000 1.204 79 N HN 0.518 nan 8.380 nan 0.000 0.550 80 S N -1.404 114.325 115.700 0.048 0.000 2.442 80 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 80 S C 0.817 175.450 174.600 0.055 0.000 1.007 80 S CA 0.548 58.794 58.200 0.077 0.000 0.965 80 S CB -0.591 62.661 63.200 0.088 0.000 0.773 80 S HN 0.600 nan 8.310 nan 0.000 0.504 81 N N 1.475 120.203 118.700 0.046 0.000 2.398 81 N HA 0.166 4.905 4.740 -0.000 0.000 0.188 81 N C 1.205 176.753 175.510 0.064 0.000 1.122 81 N CA 0.756 53.832 53.050 0.044 0.000 0.866 81 N CB 0.180 38.685 38.487 0.030 0.000 0.970 81 N HN 0.687 nan 8.380 nan 0.000 0.462 82 G N 0.434 109.285 108.800 0.085 0.000 2.147 82 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 82 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 82 G C -0.196 174.779 174.900 0.125 0.000 1.005 82 G CA 0.135 45.327 45.100 0.154 0.000 0.713 82 G HN 0.292 nan 8.290 nan 0.000 0.515 83 S N -0.132 115.607 115.700 0.064 0.000 2.513 83 S HA 0.649 5.118 4.470 -0.000 0.000 0.276 83 S C 0.591 175.204 174.600 0.023 0.000 1.254 83 S CA -0.269 57.947 58.200 0.027 0.000 1.053 83 S CB 1.193 64.398 63.200 0.008 0.000 0.958 83 S HN 0.395 nan 8.310 nan 0.000 0.491 84 I N 1.967 122.537 120.570 -0.000 0.000 2.392 84 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 84 I C 0.403 176.497 176.117 -0.038 0.000 0.985 84 I CA -0.299 60.990 61.300 -0.018 0.000 1.221 84 I CB 1.755 39.735 38.000 -0.034 0.000 1.366 84 I HN 0.426 nan 8.210 nan 0.000 0.467 85 S N 6.477 122.148 115.700 -0.047 0.000 2.512 85 S HA 0.515 4.985 4.470 -0.000 0.000 0.291 85 S C -0.809 173.768 174.600 -0.037 0.000 1.151 85 S CA -0.414 57.764 58.200 -0.038 0.000 1.120 85 S CB -0.236 62.943 63.200 -0.034 0.000 1.029 85 S HN 0.357 nan 8.310 nan 0.000 0.485 86 L N 4.220 125.427 121.223 -0.027 0.000 2.404 86 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 86 L C 0.572 177.447 176.870 0.008 0.000 0.980 86 L CA -0.253 54.578 54.840 -0.015 0.000 0.836 86 L CB 1.671 43.718 42.059 -0.019 0.000 1.238 86 L HN 0.346 nan 8.230 nan 0.000 0.408 87 D N 2.638 123.046 120.400 0.014 0.000 2.149 87 D HA -0.249 4.391 4.640 -0.000 0.000 0.194 87 D C 1.873 178.211 176.300 0.062 0.000 1.001 87 D CA 2.446 56.464 54.000 0.030 0.000 0.849 87 D CB -0.014 40.801 40.800 0.024 0.000 0.939 87 D HN 0.715 nan 8.370 nan 0.000 0.449 88 I N -2.232 118.382 120.570 0.073 0.000 3.241 88 I HA -0.068 4.102 4.170 -0.000 0.000 0.280 88 I C 1.420 177.674 176.117 0.227 0.000 1.320 88 I CA 0.778 62.158 61.300 0.133 0.000 1.413 88 I CB -0.231 37.834 38.000 0.108 0.000 1.060 88 I HN -0.041 nan 8.210 nan 0.000 0.500 89 L N -0.045 121.254 121.223 0.126 0.000 2.607 89 L HA 0.263 4.603 4.340 -0.000 0.000 0.228 89 L C 2.049 178.932 176.870 0.021 0.000 1.123 89 L CA 0.257 55.138 54.840 0.069 0.000 0.890 89 L CB -0.080 41.971 42.059 -0.015 0.000 1.103 89 L HN 0.284 nan 8.230 nan 0.000 0.468 90 R N -1.641 118.903 120.500 0.073 0.000 3.815 90 R HA 0.162 4.502 4.340 -0.000 0.000 0.133 90 R C 2.082 178.439 176.300 0.095 0.000 1.740 90 R CA 0.742 56.869 56.100 0.044 0.000 1.270 90 R CB -0.264 30.046 30.300 0.016 0.000 1.340 90 R HN 0.012 nan 8.270 nan 0.000 0.449 91 S N 1.233 116.982 115.700 0.080 0.000 2.406 91 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 91 S C 1.527 176.187 174.600 0.101 0.000 1.030 91 S CA 0.621 58.868 58.200 0.080 0.000 0.958 91 S CB 0.004 63.232 63.200 0.046 0.000 0.811 91 S HN 0.120 nan 8.310 nan 0.000 0.489 92 Q N 0.401 120.261 119.800 0.100 0.000 2.322 92 Q HA 0.209 4.549 4.340 -0.000 0.000 0.203 92 Q C -0.214 175.848 176.000 0.104 0.000 0.923 92 Q CA -0.261 55.588 55.803 0.077 0.000 0.949 92 Q CB -0.369 28.397 28.738 0.047 0.000 1.039 92 Q HN 0.703 nan 8.270 nan 0.000 0.496 93 W N 0.714 122.014 121.300 -0.001 0.000 2.202 93 W HA 0.423 5.083 4.660 -0.001 0.000 0.332 93 W C -0.422 176.097 176.519 0.001 0.000 1.263 93 W CA 0.081 57.428 57.345 0.002 0.000 1.223 93 W CB 1.024 30.489 29.460 0.009 0.000 1.128 93 W HN -0.027 nan 8.180 nan 0.000 0.573 94 S N 5.511 120.501 115.700 -1.184 0.000 2.556 94 S HA 0.448 4.917 4.470 -0.000 0.000 0.271 94 S C -1.784 172.032 174.600 -1.307 0.000 1.135 94 S CA -1.366 56.312 58.200 -0.871 0.000 0.858 94 S CB 2.257 65.186 63.200 -0.452 0.000 1.114 94 S HN 0.403 nan 8.310 nan 0.000 0.468 95 P HA 0.078 nan 4.420 nan 0.000 0.230 95 P C 1.139 178.173 177.300 -0.444 0.000 1.158 95 P CA 0.905 63.726 63.100 -0.466 0.000 0.769 95 P CB -0.102 31.435 31.700 -0.271 0.000 0.807 96 A N 0.342 122.912 122.820 -0.416 0.000 1.930 96 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 96 A C 1.486 178.898 177.584 -0.288 0.000 1.175 96 A CA 0.414 52.280 52.037 -0.285 0.000 0.627 96 A CB -1.242 17.624 19.000 -0.224 0.000 0.815 96 A HN 0.153 nan 8.150 nan 0.000 0.443 97 L N 0.702 121.655 121.223 -0.450 0.000 2.543 97 L HA 0.025 4.364 4.340 -0.000 0.000 0.285 97 L C 0.075 176.865 176.870 -0.133 0.000 1.236 97 L CA 0.450 55.090 54.840 -0.333 0.000 0.871 97 L CB 0.246 41.997 42.059 -0.513 0.000 1.121 97 L HN 0.322 nan 8.230 nan 0.000 0.501 98 K N 2.949 123.346 120.400 -0.006 0.000 2.259 98 K HA 0.354 4.674 4.320 -0.000 0.000 0.249 98 K C 0.713 177.399 176.600 0.143 0.000 0.942 98 K CA -1.072 55.270 56.287 0.091 0.000 0.816 98 K CB 2.273 34.806 32.500 0.056 0.000 1.155 98 K HN 0.322 nan 8.250 nan 0.000 0.428 99 I N 1.605 122.283 120.570 0.181 0.000 2.118 99 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 99 I C 2.505 178.692 176.117 0.116 0.000 1.070 99 I CA 2.025 63.411 61.300 0.144 0.000 1.327 99 I CB -1.468 36.598 38.000 0.109 0.000 1.034 99 I HN 0.796 nan 8.210 nan 0.000 0.405 100 S N 1.141 116.915 115.700 0.123 0.000 2.380 100 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 100 S C 1.894 176.538 174.600 0.073 0.000 1.043 100 S CA 1.418 59.679 58.200 0.101 0.000 1.038 100 S CB -0.621 62.636 63.200 0.094 0.000 0.872 100 S HN 0.479 nan 8.310 nan 0.000 0.456 101 K N 0.835 121.274 120.400 0.065 0.000 2.026 101 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 101 K C 2.223 178.852 176.600 0.048 0.000 1.048 101 K CA 1.392 57.706 56.287 0.045 0.000 0.929 101 K CB -0.666 31.850 32.500 0.026 0.000 0.713 101 K HN 0.283 nan 8.250 nan 0.000 0.439 102 V N 2.192 122.147 119.914 0.068 0.000 2.255 102 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 102 V C 2.325 178.433 176.094 0.023 0.000 1.051 102 V CA 1.690 64.026 62.300 0.059 0.000 1.018 102 V CB -0.498 31.371 31.823 0.076 0.000 0.641 102 V HN 0.279 nan 8.190 nan 0.000 0.445 103 L N -0.934 120.305 121.223 0.026 0.000 1.990 103 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 103 L C 2.460 179.343 176.870 0.022 0.000 1.072 103 L CA 1.749 56.597 54.840 0.014 0.000 0.755 103 L CB -0.499 41.587 42.059 0.045 0.000 0.889 103 L HN 0.304 nan 8.230 nan 0.000 0.432 104 L N -1.265 119.980 121.223 0.036 0.000 2.083 104 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 104 L C 2.717 179.605 176.870 0.029 0.000 1.083 104 L CA 0.982 55.845 54.840 0.037 0.000 0.752 104 L CB -0.278 41.805 42.059 0.040 0.000 0.899 104 L HN 0.182 nan 8.230 nan 0.000 0.433 105 S N -0.486 115.228 115.700 0.024 0.000 2.469 105 S HA -0.054 4.415 4.470 -0.000 0.000 0.238 105 S C 1.778 176.382 174.600 0.008 0.000 0.998 105 S CA 0.835 59.046 58.200 0.018 0.000 0.957 105 S CB -0.138 63.074 63.200 0.021 0.000 0.764 105 S HN 0.319 nan 8.310 nan 0.000 0.514 106 I N -0.171 120.399 120.570 -0.000 0.000 2.867 106 I HA -0.067 4.103 4.170 -0.000 0.000 0.265 106 I C 2.093 178.217 176.117 0.011 0.000 1.162 106 I CA 0.278 61.571 61.300 -0.012 0.000 1.471 106 I CB -0.185 37.784 38.000 -0.051 0.000 1.123 106 I HN 0.356 nan 8.210 nan 0.000 0.440 107 C N 0.226 119.542 119.300 0.027 0.000 2.446 107 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 107 C C 3.143 178.163 174.990 0.049 0.000 1.275 107 C CA 1.002 60.045 59.018 0.042 0.000 1.727 107 C CB -0.846 26.927 27.740 0.054 0.000 2.010 107 C HN 0.459 nan 8.230 nan 0.000 0.486 108 S N 1.069 116.796 115.700 0.044 0.000 2.374 108 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 108 S C 1.722 176.359 174.600 0.062 0.000 1.037 108 S CA 1.460 59.691 58.200 0.051 0.000 1.024 108 S CB -0.510 62.713 63.200 0.038 0.000 0.861 108 S HN 0.539 nan 8.310 nan 0.000 0.456 109 L N 1.671 122.919 121.223 0.043 0.000 2.083 109 L HA 0.009 4.348 4.340 -0.000 0.000 0.209 109 L C 1.875 178.852 176.870 0.179 0.000 1.083 109 L CA 1.529 56.403 54.840 0.056 0.000 0.752 109 L CB -0.584 41.448 42.059 -0.045 0.000 0.899 109 L HN 0.291 nan 8.230 nan 0.000 0.433 110 L N -1.933 119.360 121.223 0.117 0.000 2.141 110 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 110 L C 2.398 179.438 176.870 0.285 0.000 1.094 110 L CA 0.919 55.863 54.840 0.174 0.000 0.763 110 L CB -0.652 41.361 42.059 -0.076 0.000 0.908 110 L HN 0.342 nan 8.230 nan 0.000 0.437 111 C N -1.084 118.332 119.300 0.193 0.000 2.485 111 C HA 0.036 4.496 4.460 -0.000 0.000 0.277 111 C C 0.550 175.633 174.990 0.155 0.000 1.376 111 C CA -0.020 59.106 59.018 0.180 0.000 1.759 111 C CB -0.486 27.331 27.740 0.128 0.000 1.970 111 C HN 0.397 nan 8.230 nan 0.000 0.509 112 D N 0.259 120.736 120.400 0.128 0.000 2.336 112 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 112 D C -2.740 173.590 176.300 0.050 0.000 1.326 112 D CA -0.615 53.438 54.000 0.088 0.000 0.973 112 D CB 1.227 42.070 40.800 0.071 0.000 1.255 112 D HN 0.087 nan 8.370 nan 0.000 0.558 113 P HA 0.169 nan 4.420 nan 0.000 0.274 113 P C -0.264 176.964 177.300 -0.119 0.000 1.256 113 P CA -0.470 62.548 63.100 -0.136 0.000 0.795 113 P CB 0.850 32.146 31.700 -0.674 0.000 1.038 114 N N 1.779 120.429 118.700 -0.084 0.000 2.816 114 N HA 0.169 4.909 4.740 -0.000 0.000 0.236 114 N C -2.102 173.352 175.510 -0.094 0.000 1.076 114 N CA -1.358 51.657 53.050 -0.059 0.000 0.902 114 N CB 0.735 39.208 38.487 -0.023 0.000 1.149 114 N HN 0.205 nan 8.380 nan 0.000 0.506 115 P HA -0.127 nan 4.420 nan 0.000 0.218 115 P C 0.817 178.092 177.300 -0.042 0.000 1.146 115 P CA 1.134 64.179 63.100 -0.092 0.000 0.813 115 P CB 0.550 32.261 31.700 0.019 0.000 0.778 116 D N -0.546 119.838 120.400 -0.026 0.000 2.123 116 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 116 D C -0.047 176.242 176.300 -0.019 0.000 0.976 116 D CA 1.113 55.104 54.000 -0.015 0.000 0.831 116 D CB -0.187 40.608 40.800 -0.008 0.000 0.974 116 D HN 0.255 nan 8.370 nan 0.000 0.469 117 D N 2.315 122.701 120.400 -0.024 0.000 2.499 117 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 117 D C -2.242 174.040 176.300 -0.029 0.000 1.124 117 D CA -1.467 52.520 54.000 -0.021 0.000 0.938 117 D CB 1.141 41.930 40.800 -0.017 0.000 1.014 117 D HN 0.162 nan 8.370 nan 0.000 0.517 118 P HA 0.104 nan 4.420 nan 0.000 0.293 118 P C 0.455 177.736 177.300 -0.031 0.000 1.313 118 P CA -0.639 62.439 63.100 -0.037 0.000 0.787 118 P CB 1.967 33.647 31.700 -0.033 0.000 0.910 119 L N 4.873 126.075 121.223 -0.034 0.000 2.416 119 L HA 0.163 4.502 4.340 -0.000 0.000 0.216 119 L C 0.254 177.104 176.870 -0.034 0.000 1.098 119 L CA 1.083 55.905 54.840 -0.030 0.000 0.840 119 L CB 0.491 42.532 42.059 -0.031 0.000 0.981 119 L HN 0.057 nan 8.230 nan 0.000 0.462 120 V N 2.353 122.237 119.914 -0.050 0.000 2.357 120 V HA 0.305 4.424 4.120 -0.000 0.000 0.281 120 V C -1.371 174.689 176.094 -0.058 0.000 1.015 120 V CA -1.084 61.179 62.300 -0.062 0.000 0.827 120 V CB 1.232 32.989 31.823 -0.110 0.000 1.018 120 V HN 0.046 nan 8.190 nan 0.000 0.432 121 P HA -0.257 nan 4.420 nan 0.000 0.211 121 P C 1.429 178.716 177.300 -0.022 0.000 1.181 121 P CA 1.648 64.735 63.100 -0.023 0.000 0.929 121 P CB 0.713 32.407 31.700 -0.010 0.000 0.789 122 E N -0.199 119.992 120.200 -0.015 0.000 2.063 122 E HA -0.228 4.121 4.350 -0.000 0.000 0.221 122 E C 2.250 178.847 176.600 -0.004 0.000 1.052 122 E CA 1.932 58.332 56.400 0.000 0.000 0.891 122 E CB -0.642 29.064 29.700 0.011 0.000 0.792 122 E HN 0.137 nan 8.360 nan 0.000 0.482 123 I N 0.730 121.261 120.570 -0.064 0.000 2.236 123 I HA -0.355 3.815 4.170 -0.000 0.000 0.249 123 I C 2.546 178.650 176.117 -0.021 0.000 1.102 123 I CA 1.188 62.432 61.300 -0.093 0.000 1.365 123 I CB -0.455 37.315 38.000 -0.383 0.000 1.051 123 I HN 0.269 nan 8.210 nan 0.000 0.420 124 A N 0.331 123.116 122.820 -0.058 0.000 1.972 124 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 124 A C 2.440 180.044 177.584 0.033 0.000 1.169 124 A CA 1.444 53.450 52.037 -0.051 0.000 0.635 124 A CB -0.503 18.460 19.000 -0.061 0.000 0.810 124 A HN 0.328 nan 8.150 nan 0.000 0.446 125 R N -0.578 119.942 120.500 0.033 0.000 2.056 125 R HA -0.037 4.302 4.340 -0.000 0.000 0.227 125 R C 1.909 178.250 176.300 0.068 0.000 1.149 125 R CA 1.385 57.511 56.100 0.043 0.000 0.937 125 R CB -0.365 29.953 30.300 0.031 0.000 0.835 125 R HN 0.408 nan 8.270 nan 0.000 0.430 126 I N 0.697 121.321 120.570 0.090 0.000 2.367 126 I HA -0.334 3.836 4.170 -0.000 0.000 0.256 126 I C 2.040 178.238 176.117 0.135 0.000 1.132 126 I CA 1.521 62.892 61.300 0.119 0.000 1.397 126 I CB -0.966 37.141 38.000 0.178 0.000 1.074 126 I HN 0.335 nan 8.210 nan 0.000 0.435 127 Y N 1.397 121.685 120.300 -0.020 0.000 2.269 127 Y HA -0.094 4.456 4.550 -0.000 0.000 0.294 127 Y C 2.265 178.077 175.900 -0.148 0.000 1.120 127 Y CA 1.368 59.372 58.100 -0.160 0.000 1.159 127 Y CB 0.120 38.341 38.460 -0.397 0.000 1.024 127 Y HN -0.175 nan 8.280 nan 0.000 0.532 128 K N -0.007 120.411 120.400 0.029 0.000 2.404 128 K HA 0.121 4.440 4.320 -0.000 0.000 0.194 128 K C 1.227 177.794 176.600 -0.056 0.000 1.023 128 K CA 1.067 57.335 56.287 -0.031 0.000 1.094 128 K CB -0.154 32.382 32.500 0.060 0.000 0.841 128 K HN 0.563 nan 8.250 nan 0.000 0.523 129 T N -2.742 111.784 114.554 -0.046 0.000 3.114 129 T HA 0.105 4.455 4.350 -0.000 0.000 0.240 129 T C 0.260 174.928 174.700 -0.054 0.000 0.983 129 T CA -0.167 61.911 62.100 -0.036 0.000 1.151 129 T CB 0.230 69.093 68.868 -0.008 0.000 0.974 129 T HN -0.115 nan 8.240 nan 0.000 0.442 130 D N 0.823 121.195 120.400 -0.047 0.000 2.432 130 D HA 0.448 5.087 4.640 -0.000 0.000 0.265 130 D C 0.977 177.236 176.300 -0.069 0.000 1.160 130 D CA -0.557 53.416 54.000 -0.045 0.000 0.911 130 D CB 1.296 42.093 40.800 -0.004 0.000 1.052 130 D HN -0.100 nan 8.370 nan 0.000 0.508 131 R N 2.055 122.465 120.500 -0.149 0.000 2.080 131 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 131 R C 1.405 177.680 176.300 -0.041 0.000 1.137 131 R CA 1.653 57.630 56.100 -0.205 0.000 0.943 131 R CB -0.087 30.062 30.300 -0.252 0.000 0.846 131 R HN 0.329 nan 8.270 nan 0.000 0.431 132 E N 0.832 121.009 120.200 -0.039 0.000 2.048 132 E HA -0.269 4.080 4.350 -0.000 0.000 0.202 132 E C 1.800 178.397 176.600 -0.006 0.000 1.021 132 E CA 1.807 58.196 56.400 -0.020 0.000 0.825 132 E CB -0.525 29.159 29.700 -0.027 0.000 0.756 132 E HN 0.279 nan 8.360 nan 0.000 0.454 133 K N 0.465 120.867 120.400 0.003 0.000 2.032 133 K HA -0.264 4.055 4.320 -0.000 0.000 0.218 133 K C 2.282 178.881 176.600 -0.002 0.000 1.054 133 K CA 1.915 58.203 56.287 0.002 0.000 0.941 133 K CB -0.965 31.552 32.500 0.029 0.000 0.720 133 K HN 0.203 nan 8.250 nan 0.000 0.449 134 Y N 1.636 121.914 120.300 -0.036 0.000 2.053 134 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 134 Y C 1.773 177.631 175.900 -0.070 0.000 1.159 134 Y CA 2.458 60.574 58.100 0.027 0.000 1.125 134 Y CB -0.676 37.885 38.460 0.169 0.000 0.969 134 Y HN 0.264 nan 8.280 nan 0.000 0.492 135 N N 0.660 119.348 118.700 -0.021 0.000 2.137 135 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 135 N C 2.007 177.348 175.510 -0.281 0.000 1.017 135 N CA 1.736 54.674 53.050 -0.188 0.000 0.859 135 N CB -0.575 37.910 38.487 -0.003 0.000 1.002 135 N HN 0.478 nan 8.380 nan 0.000 0.428 136 R N 1.221 121.600 120.500 -0.201 0.000 2.109 136 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 136 R C 2.405 178.546 176.300 -0.265 0.000 1.132 136 R CA 1.337 57.328 56.100 -0.182 0.000 0.907 136 R CB -0.428 29.798 30.300 -0.122 0.000 0.825 136 R HN 0.082 nan 8.270 nan 0.000 0.432 137 I N 1.156 121.502 120.570 -0.374 0.000 2.181 137 I HA -0.338 3.832 4.170 -0.000 0.000 0.247 137 I C 2.568 178.335 176.117 -0.583 0.000 1.081 137 I CA 1.545 62.530 61.300 -0.525 0.000 1.340 137 I CB -0.589 36.818 38.000 -0.987 0.000 1.036 137 I HN 0.427 nan 8.210 nan 0.000 0.417 138 A N 0.738 123.120 122.820 -0.729 0.000 2.019 138 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 138 A C 2.417 179.896 177.584 -0.175 0.000 1.164 138 A CA 1.380 53.122 52.037 -0.492 0.000 0.644 138 A CB -0.490 18.011 19.000 -0.833 0.000 0.805 138 A HN 0.388 nan 8.150 nan 0.000 0.449 139 R N -0.364 120.027 120.500 -0.182 0.000 2.075 139 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 139 R C 1.977 178.299 176.300 0.036 0.000 1.114 139 R CA 1.366 57.430 56.100 -0.058 0.000 0.972 139 R CB -0.321 29.930 30.300 -0.082 0.000 0.869 139 R HN 0.686 nan 8.270 nan 0.000 0.437 140 E N -0.246 119.977 120.200 0.039 0.000 2.110 140 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 140 E C 1.583 178.278 176.600 0.159 0.000 0.988 140 E CA 1.043 57.487 56.400 0.073 0.000 0.804 140 E CB -0.084 29.662 29.700 0.077 0.000 0.745 140 E HN 0.377 nan 8.360 nan 0.000 0.458 141 W N 0.984 122.287 121.300 0.005 0.000 2.418 141 W HA -0.035 4.625 4.660 -0.000 0.000 0.292 141 W C 2.320 178.991 176.519 0.253 0.000 1.213 141 W CA 1.090 58.561 57.345 0.210 0.000 1.283 141 W CB -0.595 29.065 29.460 0.334 0.000 1.119 141 W HN -0.058 nan 8.180 nan 0.000 0.542 142 T N 0.003 114.812 114.554 0.426 0.000 3.035 142 T HA -0.131 4.218 4.350 -0.000 0.000 0.268 142 T C 1.713 176.475 174.700 0.103 0.000 1.109 142 T CA 0.956 63.250 62.100 0.323 0.000 1.119 142 T CB 0.013 69.089 68.868 0.347 0.000 0.900 142 T HN 0.066 nan 8.240 nan 0.000 0.503 143 Q N 0.882 120.712 119.800 0.051 0.000 2.200 143 Q HA 0.119 4.459 4.340 -0.000 0.000 0.197 143 Q C 2.350 178.277 176.000 -0.121 0.000 0.953 143 Q CA 0.916 56.697 55.803 -0.036 0.000 0.851 143 Q CB -0.163 28.550 28.738 -0.041 0.000 0.938 143 Q HN 0.451 nan 8.270 nan 0.000 0.488 144 K N -0.342 119.914 120.400 -0.240 0.000 2.057 144 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 144 K C 1.459 177.747 176.600 -0.521 0.000 1.049 144 K CA 1.445 57.430 56.287 -0.503 0.000 0.931 144 K CB 0.053 31.998 32.500 -0.925 0.000 0.714 144 K HN 0.097 nan 8.250 nan 0.000 0.440 145 Y N -0.979 119.285 120.300 -0.061 0.000 2.472 145 Y HA 0.315 4.865 4.550 -0.000 0.000 0.288 145 Y C 2.213 178.049 175.900 -0.105 0.000 1.154 145 Y CA 0.269 58.338 58.100 -0.052 0.000 1.238 145 Y CB -0.492 37.963 38.460 -0.008 0.000 1.287 145 Y HN 0.055 nan 8.280 nan 0.000 0.524 146 A N 0.375 123.168 122.820 -0.045 0.000 2.067 146 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 146 A C 1.129 178.541 177.584 -0.287 0.000 1.158 146 A CA 0.925 52.690 52.037 -0.454 0.000 0.661 146 A CB -0.640 17.767 19.000 -0.989 0.000 0.801 146 A HN 0.321 nan 8.150 nan 0.000 0.452 147 M N 0.000 119.518 119.600 -0.137 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 147 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411