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 1lm4_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMLTMKDIIR DGHPTLRQKA AELELPLTKE EKETLIAMRE FLVNSQDEEI DATA SEQUENCE AKRYGLRSGV GLAAPQINIS KRMIAVLIPD DGSGKSYDYM LVNPKIVSHS DATA SEQUENCE VQEAYLPTGE GXLSVDDNVA GLVHRHNRIT IKAKDIEGND IQLRLKGYPA DATA SEQUENCE IVFQHEIDHL NGVMFYDHID KNHPLQPHTD AVEV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.313 175.328 -0.025 0.000 0.993 0 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 1 M N 6.779 126.055 119.600 -0.539 0.000 2.184 1 M HA 0.314 4.794 4.480 -0.000 0.000 0.351 1 M C -0.846 175.022 176.300 -0.720 0.000 1.395 1 M CA -0.461 54.541 55.300 -0.496 0.000 1.117 1 M CB 0.234 32.608 32.600 -0.375 0.000 1.708 1 M HN 0.634 nan 8.290 nan 0.000 0.468 2 L N 4.929 125.925 121.223 -0.377 0.000 2.439 2 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 2 L C 0.672 177.589 176.870 0.077 0.000 1.179 2 L CA -0.127 54.626 54.840 -0.145 0.000 0.828 2 L CB 0.929 43.007 42.059 0.033 0.000 1.106 2 L HN 0.831 nan 8.230 nan 0.000 0.467 3 T N -1.810 112.823 114.554 0.131 0.000 2.716 3 T HA 0.317 4.667 4.350 -0.000 0.000 0.286 3 T C 0.826 175.666 174.700 0.234 0.000 1.052 3 T CA -0.960 61.278 62.100 0.229 0.000 1.024 3 T CB 1.044 69.983 68.868 0.118 0.000 1.349 3 T HN 0.319 nan 8.240 nan 0.000 0.525 4 M N 0.114 119.862 119.600 0.247 0.000 2.346 4 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 4 M C 1.596 177.942 176.300 0.077 0.000 1.064 4 M CA 1.377 56.769 55.300 0.153 0.000 1.083 4 M CB -1.627 31.064 32.600 0.151 0.000 1.399 4 M HN 0.579 nan 8.290 nan 0.000 0.435 5 K N 0.723 121.176 120.400 0.089 0.000 2.152 5 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 5 K C 1.446 178.073 176.600 0.045 0.000 1.048 5 K CA 1.049 57.378 56.287 0.069 0.000 0.933 5 K CB -0.490 32.062 32.500 0.086 0.000 0.721 5 K HN 0.411 nan 8.250 nan 0.000 0.447 6 D N -0.133 120.290 120.400 0.038 0.000 2.348 6 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 6 D C 0.170 176.421 176.300 -0.082 0.000 0.998 6 D CA 0.315 54.316 54.000 0.002 0.000 0.873 6 D CB 0.350 41.173 40.800 0.038 0.000 0.925 6 D HN 0.182 nan 8.370 nan 0.000 0.524 7 I N 3.166 123.673 120.570 -0.104 0.000 2.337 7 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 7 I C 0.787 176.847 176.117 -0.095 0.000 1.046 7 I CA -0.589 60.618 61.300 -0.155 0.000 1.324 7 I CB 0.847 38.727 38.000 -0.199 0.000 1.409 7 I HN -0.139 nan 8.210 nan 0.000 0.494 8 I N 4.761 125.249 120.570 -0.137 0.000 2.638 8 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 8 I C -0.027 176.067 176.117 -0.037 0.000 1.088 8 I CA -0.463 60.769 61.300 -0.113 0.000 1.397 8 I CB 0.566 38.344 38.000 -0.369 0.000 1.414 8 I HN 0.548 nan 8.210 nan 0.000 0.566 9 R N 2.471 123.001 120.500 0.050 0.000 2.643 9 R HA 0.272 4.612 4.340 -0.000 0.000 0.272 9 R C -0.648 175.722 176.300 0.117 0.000 0.995 9 R CA -0.957 55.191 56.100 0.080 0.000 1.032 9 R CB 0.643 30.991 30.300 0.079 0.000 1.126 9 R HN 0.643 nan 8.270 nan 0.000 0.505 10 D N 0.195 120.672 120.400 0.128 0.000 2.658 10 D HA -0.010 4.630 4.640 -0.000 0.000 0.230 10 D C 1.056 177.428 176.300 0.120 0.000 1.118 10 D CA 2.425 56.517 54.000 0.153 0.000 0.848 10 D CB 0.375 41.273 40.800 0.163 0.000 1.160 10 D HN 0.690 nan 8.370 nan 0.000 0.497 11 G N 2.834 111.710 108.800 0.127 0.000 2.278 11 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.210 11 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.210 11 G C 0.339 175.299 174.900 0.098 0.000 1.000 11 G CA 0.148 45.301 45.100 0.089 0.000 0.635 11 G HN 0.824 nan 8.290 nan 0.000 0.495 12 H N 2.687 121.774 119.070 0.029 0.000 2.886 12 H HA 0.403 4.958 4.556 -0.000 0.000 0.329 12 H C -0.733 174.604 175.328 0.015 0.000 1.044 12 H CA -0.519 55.539 56.048 0.017 0.000 1.456 12 H CB 1.329 31.098 29.762 0.011 0.000 1.464 12 H HN 0.081 nan 8.280 nan 0.000 0.573 13 P HA -0.164 nan 4.420 nan 0.000 0.217 13 P C 1.170 178.592 177.300 0.202 0.000 1.148 13 P CA 1.439 64.609 63.100 0.117 0.000 0.828 13 P CB 0.246 31.954 31.700 0.014 0.000 0.783 14 T N -0.476 114.325 114.554 0.410 0.000 2.881 14 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 14 T C 1.556 176.292 174.700 0.059 0.000 1.068 14 T CA 0.853 63.045 62.100 0.152 0.000 1.131 14 T CB -0.735 68.158 68.868 0.041 0.000 0.871 14 T HN 0.122 nan 8.240 nan 0.000 0.479 15 L N 0.197 121.461 121.223 0.069 0.000 2.362 15 L HA 0.039 4.379 4.340 -0.000 0.000 0.219 15 L C 2.369 179.273 176.870 0.058 0.000 1.134 15 L CA 0.739 55.609 54.840 0.051 0.000 0.807 15 L CB -0.206 41.897 42.059 0.073 0.000 0.927 15 L HN 0.014 nan 8.230 nan 0.000 0.447 16 R N -0.574 119.958 120.500 0.054 0.000 2.397 16 R HA 0.214 4.554 4.340 -0.000 0.000 0.241 16 R C 0.354 176.667 176.300 0.022 0.000 0.914 16 R CA 0.054 56.170 56.100 0.028 0.000 1.071 16 R CB 0.160 30.475 30.300 0.026 0.000 1.116 16 R HN 0.448 nan 8.270 nan 0.000 0.524 17 Q N 0.748 120.567 119.800 0.031 0.000 2.317 17 Q HA 0.240 4.580 4.340 -0.000 0.000 0.229 17 Q C -0.363 175.648 176.000 0.019 0.000 0.984 17 Q CA -0.106 55.711 55.803 0.024 0.000 0.911 17 Q CB 1.121 29.876 28.738 0.028 0.000 1.217 17 Q HN -0.193 nan 8.270 nan 0.000 0.501 18 K N 0.852 121.261 120.400 0.015 0.000 2.262 18 K HA 0.403 4.723 4.320 -0.000 0.000 0.282 18 K C -0.653 175.958 176.600 0.018 0.000 1.066 18 K CA -0.391 55.905 56.287 0.015 0.000 0.901 18 K CB 1.216 33.724 32.500 0.012 0.000 1.089 18 K HN 0.560 nan 8.250 nan 0.000 0.476 19 A N 2.379 125.211 122.820 0.021 0.000 2.406 19 A HA 0.439 4.759 4.320 -0.000 0.000 0.243 19 A C 0.016 177.611 177.584 0.018 0.000 1.082 19 A CA -0.381 51.667 52.037 0.019 0.000 0.786 19 A CB 0.347 19.359 19.000 0.021 0.000 1.029 19 A HN 0.794 nan 8.150 nan 0.000 0.495 20 A N 0.923 123.752 122.820 0.015 0.000 2.409 20 A HA 0.452 4.772 4.320 -0.000 0.000 0.262 20 A C 0.416 178.010 177.584 0.017 0.000 1.113 20 A CA -0.243 51.803 52.037 0.015 0.000 0.790 20 A CB -0.085 18.923 19.000 0.013 0.000 1.046 20 A HN 0.892 nan 8.150 nan 0.000 0.496 21 E N 2.220 122.430 120.200 0.017 0.000 2.392 21 E HA 0.306 4.655 4.350 -0.000 0.000 0.264 21 E C -0.898 175.713 176.600 0.017 0.000 1.024 21 E CA -0.072 56.339 56.400 0.019 0.000 0.903 21 E CB 0.354 30.064 29.700 0.017 0.000 0.963 21 E HN 0.601 nan 8.360 nan 0.000 0.432 22 L N 3.525 124.760 121.223 0.019 0.000 2.334 22 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 22 L C 0.238 177.118 176.870 0.017 0.000 1.036 22 L CA -0.745 54.106 54.840 0.018 0.000 0.807 22 L CB 1.554 43.625 42.059 0.020 0.000 1.231 22 L HN 0.612 nan 8.230 nan 0.000 0.438 23 E N 1.934 122.143 120.200 0.015 0.000 2.313 23 E HA 0.403 4.752 4.350 -0.000 0.000 0.272 23 E C -1.035 175.574 176.600 0.015 0.000 1.038 23 E CA -0.669 55.740 56.400 0.014 0.000 0.863 23 E CB 1.405 31.112 29.700 0.012 0.000 1.060 23 E HN 0.187 nan 8.360 nan 0.000 0.402 24 L N 3.519 124.751 121.223 0.015 0.000 2.331 24 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 24 L C -1.756 175.122 176.870 0.014 0.000 1.022 24 L CA -1.869 52.980 54.840 0.016 0.000 0.812 24 L CB 0.565 42.635 42.059 0.018 0.000 1.257 24 L HN 0.532 nan 8.230 nan 0.000 0.435 25 P HA 0.257 nan 4.420 nan 0.000 0.274 25 P C -0.366 176.943 177.300 0.015 0.000 1.231 25 P CA -0.575 62.534 63.100 0.015 0.000 0.790 25 P CB 1.017 32.725 31.700 0.013 0.000 0.951 26 L N 1.260 122.494 121.223 0.017 0.000 2.483 26 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 26 L C 1.621 178.500 176.870 0.014 0.000 1.220 26 L CA -0.201 54.649 54.840 0.017 0.000 0.833 26 L CB -0.052 42.019 42.059 0.020 0.000 1.102 26 L HN 0.599 nan 8.230 nan 0.000 0.490 27 T N -1.481 113.081 114.554 0.013 0.000 2.813 27 T HA 0.076 4.425 4.350 -0.000 0.000 0.297 27 T C 0.860 175.568 174.700 0.012 0.000 1.036 27 T CA -0.680 61.427 62.100 0.011 0.000 1.044 27 T CB 1.275 70.149 68.868 0.010 0.000 0.993 27 T HN 0.547 nan 8.240 nan 0.000 0.535 28 K N 0.459 120.865 120.400 0.011 0.000 2.057 28 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 28 K C 2.241 178.849 176.600 0.013 0.000 1.049 28 K CA 2.009 58.303 56.287 0.012 0.000 0.931 28 K CB -0.560 31.947 32.500 0.010 0.000 0.714 28 K HN 0.858 nan 8.250 nan 0.000 0.440 29 E N 0.283 120.490 120.200 0.012 0.000 2.118 29 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 29 E C 1.577 178.185 176.600 0.013 0.000 0.992 29 E CA 1.501 57.909 56.400 0.012 0.000 0.804 29 E CB -0.012 29.693 29.700 0.009 0.000 0.741 29 E HN 0.471 nan 8.360 nan 0.000 0.458 30 E N 0.336 120.544 120.200 0.013 0.000 2.072 30 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 30 E C 2.129 178.740 176.600 0.017 0.000 0.985 30 E CA 1.050 57.458 56.400 0.014 0.000 0.801 30 E CB 0.068 29.777 29.700 0.015 0.000 0.750 30 E HN 0.178 nan 8.360 nan 0.000 0.452 31 K N 0.854 121.265 120.400 0.018 0.000 2.057 31 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 31 K C 2.066 178.677 176.600 0.019 0.000 1.049 31 K CA 1.290 57.589 56.287 0.020 0.000 0.931 31 K CB -0.080 32.431 32.500 0.018 0.000 0.714 31 K HN 0.147 nan 8.250 nan 0.000 0.440 32 E N 0.003 120.214 120.200 0.018 0.000 2.153 32 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 32 E C 1.932 178.545 176.600 0.021 0.000 0.988 32 E CA 1.359 57.771 56.400 0.019 0.000 0.811 32 E CB -0.010 29.703 29.700 0.022 0.000 0.746 32 E HN 0.267 nan 8.360 nan 0.000 0.466 33 T N 1.337 115.902 114.554 0.019 0.000 2.737 33 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 33 T C 1.929 176.638 174.700 0.015 0.000 1.038 33 T CA 0.685 62.795 62.100 0.016 0.000 1.144 33 T CB -0.156 68.718 68.868 0.010 0.000 0.866 33 T HN 0.088 nan 8.240 nan 0.000 0.434 34 L N 0.235 121.470 121.223 0.019 0.000 2.046 34 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 34 L C 2.439 179.325 176.870 0.027 0.000 1.077 34 L CA 1.265 56.120 54.840 0.025 0.000 0.747 34 L CB -0.438 41.641 42.059 0.033 0.000 0.896 34 L HN 0.284 nan 8.230 nan 0.000 0.432 35 I N -0.481 120.102 120.570 0.023 0.000 2.226 35 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 35 I C 2.706 178.834 176.117 0.019 0.000 1.100 35 I CA 1.161 62.473 61.300 0.019 0.000 1.374 35 I CB -0.384 37.624 38.000 0.014 0.000 1.057 35 I HN 0.208 nan 8.210 nan 0.000 0.413 36 A N 0.414 123.245 122.820 0.018 0.000 1.930 36 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 36 A C 2.315 179.928 177.584 0.048 0.000 1.175 36 A CA 1.356 53.404 52.037 0.018 0.000 0.627 36 A CB -0.478 18.529 19.000 0.012 0.000 0.815 36 A HN 0.309 nan 8.150 nan 0.000 0.443 37 M N -1.205 118.418 119.600 0.038 0.000 2.086 37 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 37 M C 2.374 178.734 176.300 0.100 0.000 1.067 37 M CA 1.985 57.315 55.300 0.050 0.000 1.116 37 M CB -0.311 32.292 32.600 0.005 0.000 1.348 37 M HN 0.482 nan 8.290 nan 0.000 0.407 38 R N 0.631 121.170 120.500 0.064 0.000 2.091 38 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 38 R C 2.059 178.391 176.300 0.054 0.000 1.136 38 R CA 2.019 58.154 56.100 0.058 0.000 0.959 38 R CB -0.290 30.031 30.300 0.035 0.000 0.856 38 R HN 0.459 nan 8.270 nan 0.000 0.437 39 E N -0.479 119.746 120.200 0.041 0.000 2.110 39 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 39 E C 1.724 178.324 176.600 0.000 0.000 0.988 39 E CA 1.275 57.678 56.400 0.005 0.000 0.804 39 E CB -0.236 29.456 29.700 -0.013 0.000 0.745 39 E HN 0.426 nan 8.360 nan 0.000 0.458 40 F N 1.246 121.159 119.950 -0.062 0.000 2.134 40 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 40 F C 1.844 177.621 175.800 -0.039 0.000 1.097 40 F CA 1.355 59.318 58.000 -0.062 0.000 1.264 40 F CB -0.142 38.821 39.000 -0.061 0.000 1.001 40 F HN -0.006 nan 8.300 nan 0.000 0.479 41 L N -0.686 120.618 121.223 0.135 0.000 2.046 41 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 41 L C 2.416 179.239 176.870 -0.078 0.000 1.077 41 L CA 1.052 55.921 54.840 0.047 0.000 0.747 41 L CB -1.010 41.107 42.059 0.098 0.000 0.896 41 L HN 0.027 nan 8.230 nan 0.000 0.432 42 V N 0.452 120.330 119.914 -0.061 0.000 2.255 42 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 42 V C 2.070 178.096 176.094 -0.112 0.000 1.051 42 V CA 2.445 64.705 62.300 -0.066 0.000 1.018 42 V CB -0.818 30.977 31.823 -0.047 0.000 0.641 42 V HN 0.521 nan 8.190 nan 0.000 0.445 43 N N 0.539 119.135 118.700 -0.174 0.000 2.120 43 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 43 N C 1.953 177.320 175.510 -0.238 0.000 1.024 43 N CA 1.507 54.440 53.050 -0.195 0.000 0.852 43 N CB -0.229 38.104 38.487 -0.256 0.000 1.003 43 N HN 0.607 nan 8.380 nan 0.000 0.424 44 S N 0.551 116.014 115.700 -0.395 0.000 2.442 44 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 44 S C 1.611 176.124 174.600 -0.146 0.000 1.007 44 S CA 0.923 58.924 58.200 -0.332 0.000 0.965 44 S CB -0.098 62.850 63.200 -0.419 0.000 0.773 44 S HN 0.344 nan 8.310 nan 0.000 0.504 45 Q N 0.661 120.395 119.800 -0.111 0.000 2.392 45 Q HA 0.194 4.534 4.340 -0.000 0.000 0.203 45 Q C -0.161 175.811 176.000 -0.047 0.000 0.917 45 Q CA 0.126 55.894 55.803 -0.058 0.000 0.939 45 Q CB 0.164 28.879 28.738 -0.038 0.000 1.063 45 Q HN 0.555 nan 8.270 nan 0.000 0.516 46 D N 0.399 120.766 120.400 -0.054 0.000 2.313 46 D HA 0.013 4.653 4.640 -0.000 0.000 0.239 46 D C 0.202 176.483 176.300 -0.032 0.000 1.142 46 D CA 0.013 53.992 54.000 -0.035 0.000 0.847 46 D CB 1.362 42.145 40.800 -0.028 0.000 1.082 46 D HN -0.086 nan 8.370 nan 0.000 0.480 47 E N 2.506 122.689 120.200 -0.028 0.000 2.065 47 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 47 E C 1.538 178.119 176.600 -0.033 0.000 1.016 47 E CA 1.419 57.802 56.400 -0.028 0.000 0.818 47 E CB 0.150 29.835 29.700 -0.025 0.000 0.749 47 E HN 0.536 nan 8.360 nan 0.000 0.453 48 E N 0.019 120.200 120.200 -0.033 0.000 2.072 48 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 48 E C 2.340 178.904 176.600 -0.061 0.000 0.985 48 E CA 0.683 57.054 56.400 -0.048 0.000 0.801 48 E CB -0.247 29.427 29.700 -0.044 0.000 0.750 48 E HN 0.344 nan 8.360 nan 0.000 0.452 49 I N 1.121 121.682 120.570 -0.015 0.000 2.179 49 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 49 I C 2.539 178.699 176.117 0.072 0.000 1.088 49 I CA 1.191 62.529 61.300 0.063 0.000 1.357 49 I CB -0.478 37.587 38.000 0.108 0.000 1.051 49 I HN -0.005 nan 8.210 nan 0.000 0.409 50 A N 0.740 123.566 122.820 0.009 0.000 1.908 50 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 50 A C 2.410 179.989 177.584 -0.010 0.000 1.181 50 A CA 2.055 54.087 52.037 -0.009 0.000 0.627 50 A CB -0.544 18.429 19.000 -0.045 0.000 0.818 50 A HN 0.379 nan 8.150 nan 0.000 0.445 51 K N -0.542 119.833 120.400 -0.041 0.000 2.062 51 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 51 K C 2.313 178.845 176.600 -0.113 0.000 1.051 51 K CA 1.242 57.495 56.287 -0.057 0.000 0.941 51 K CB -0.191 32.274 32.500 -0.058 0.000 0.719 51 K HN 0.422 nan 8.250 nan 0.000 0.440 52 R N -0.588 119.783 120.500 -0.215 0.000 2.105 52 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 52 R C 0.776 176.732 176.300 -0.574 0.000 1.135 52 R CA 1.772 57.594 56.100 -0.463 0.000 0.967 52 R CB -0.053 29.813 30.300 -0.724 0.000 0.861 52 R HN 0.283 nan 8.270 nan 0.000 0.442 53 Y N -1.385 118.901 120.300 -0.024 0.000 2.557 53 Y HA 0.362 4.912 4.550 -0.000 0.000 0.247 53 Y C 1.018 176.919 175.900 0.002 0.000 1.164 53 Y CA -0.025 58.068 58.100 -0.012 0.000 1.218 53 Y CB 1.120 39.564 38.460 -0.026 0.000 1.210 53 Y HN 0.259 nan 8.280 nan 0.000 0.529 54 G N 1.246 110.095 108.800 0.082 0.000 2.221 54 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 54 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 54 G C -0.158 174.795 174.900 0.089 0.000 1.041 54 G CA 0.032 45.175 45.100 0.071 0.000 0.807 54 G HN 0.298 nan 8.290 nan 0.000 0.502 55 L N -0.164 121.101 121.223 0.070 0.000 2.350 55 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 55 L C 1.186 178.081 176.870 0.041 0.000 1.099 55 L CA -0.793 54.078 54.840 0.052 0.000 0.808 55 L CB 0.801 42.790 42.059 -0.117 0.000 1.149 55 L HN 0.103 nan 8.230 nan 0.000 0.442 56 R N 1.540 122.104 120.500 0.105 0.000 2.297 56 R HA 0.239 4.579 4.340 -0.000 0.000 0.308 56 R C -0.051 176.293 176.300 0.073 0.000 1.029 56 R CA -0.479 55.673 56.100 0.087 0.000 0.929 56 R CB 1.620 31.989 30.300 0.115 0.000 1.046 56 R HN 0.592 nan 8.270 nan 0.000 0.461 57 S N 0.928 116.645 115.700 0.029 0.000 2.558 57 S HA 0.327 4.797 4.470 -0.000 0.000 0.288 57 S C 0.083 174.714 174.600 0.052 0.000 1.318 57 S CA 0.091 58.298 58.200 0.011 0.000 1.056 57 S CB 0.563 63.762 63.200 -0.002 0.000 0.853 57 S HN 0.756 nan 8.310 nan 0.000 0.505 58 G N 1.050 109.884 108.800 0.057 0.000 2.704 58 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 58 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 58 G C -0.010 174.920 174.900 0.050 0.000 1.421 58 G CA -0.169 44.976 45.100 0.075 0.000 0.870 58 G HN 1.238 nan 8.290 nan 0.000 0.492 59 V N -2.010 117.911 119.914 0.012 0.000 3.477 59 V HA 0.703 4.823 4.120 -0.000 0.000 0.297 59 V C 0.699 176.754 176.094 -0.065 0.000 1.433 59 V CA 0.656 62.953 62.300 -0.004 0.000 1.052 59 V CB 0.356 32.191 31.823 0.019 0.000 0.895 59 V HN 1.340 nan 8.190 nan 0.000 0.438 60 G N 0.344 109.100 108.800 -0.073 0.000 2.696 60 G HA2 0.694 4.654 3.960 -0.000 0.000 0.295 60 G HA3 0.694 4.654 3.960 -0.000 0.000 0.295 60 G C -2.243 172.640 174.900 -0.029 0.000 1.398 60 G CA -0.732 44.310 45.100 -0.098 0.000 0.920 60 G HN 0.354 nan 8.290 nan 0.000 0.492 61 L N 0.819 122.026 121.223 -0.026 0.000 2.526 61 L HA 0.830 5.170 4.340 -0.000 0.000 0.263 61 L C -0.370 176.471 176.870 -0.049 0.000 0.943 61 L CA -0.508 54.302 54.840 -0.050 0.000 0.859 61 L CB 1.782 43.799 42.059 -0.069 0.000 1.313 61 L HN 1.087 nan 8.230 nan 0.000 0.406 62 A N 3.192 125.959 122.820 -0.088 0.000 2.340 62 A HA 0.803 5.122 4.320 -0.000 0.000 0.331 62 A C 0.971 178.487 177.584 -0.113 0.000 1.140 62 A CA -0.021 51.980 52.037 -0.060 0.000 0.801 62 A CB 1.431 20.427 19.000 -0.006 0.000 1.234 62 A HN 1.307 nan 8.150 nan 0.000 0.469 63 A N 2.142 124.924 122.820 -0.064 0.000 1.948 63 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 63 A C -0.507 177.015 177.584 -0.103 0.000 1.177 63 A CA 2.159 54.154 52.037 -0.072 0.000 0.636 63 A CB -1.525 17.456 19.000 -0.033 0.000 0.815 63 A HN 0.584 nan 8.150 nan 0.000 0.449 64 P HA -0.164 nan 4.420 nan 0.000 0.219 64 P C 1.229 178.411 177.300 -0.197 0.000 1.146 64 P CA 1.262 64.290 63.100 -0.119 0.000 0.808 64 P CB -0.112 31.543 31.700 -0.075 0.000 0.779 65 Q N -0.681 118.962 119.800 -0.261 0.000 2.436 65 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 65 Q C 1.448 177.300 176.000 -0.247 0.000 0.965 65 Q CA 0.735 56.364 55.803 -0.290 0.000 0.910 65 Q CB -0.362 28.160 28.738 -0.358 0.000 0.980 65 Q HN 0.436 nan 8.270 nan 0.000 0.491 66 I N -3.384 117.061 120.570 -0.207 0.000 3.816 66 I HA 0.347 4.517 4.170 -0.000 0.000 0.334 66 I C -0.154 175.877 176.117 -0.144 0.000 1.551 66 I CA -0.492 60.705 61.300 -0.171 0.000 1.153 66 I CB 0.187 38.100 38.000 -0.145 0.000 1.197 66 I HN -0.057 nan 8.210 nan 0.000 0.439 67 N N 1.880 120.467 118.700 -0.189 0.000 2.776 67 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 67 N C -0.824 174.635 175.510 -0.084 0.000 1.111 67 N CA 0.713 53.660 53.050 -0.172 0.000 0.711 67 N CB -1.306 37.087 38.487 -0.157 0.000 1.065 67 N HN 0.695 nan 8.380 nan 0.000 0.556 68 I N 0.296 120.821 120.570 -0.076 0.000 2.420 68 I HA 0.144 4.314 4.170 -0.000 0.000 0.282 68 I C 0.387 176.484 176.117 -0.033 0.000 1.019 68 I CA -0.570 60.706 61.300 -0.040 0.000 1.130 68 I CB 1.603 39.582 38.000 -0.035 0.000 1.262 68 I HN 0.091 nan 8.210 nan 0.000 0.454 69 S N 7.147 122.837 115.700 -0.017 0.000 4.183 69 S HA 0.295 4.765 4.470 -0.000 0.000 0.195 69 S C -0.202 174.399 174.600 0.002 0.000 1.421 69 S CA -0.222 57.974 58.200 -0.006 0.000 0.920 69 S CB -0.658 62.545 63.200 0.005 0.000 1.525 69 S HN 0.461 nan 8.310 nan 0.000 0.447 70 K N 1.427 121.827 120.400 0.000 0.000 2.477 70 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 70 K C -0.613 175.995 176.600 0.014 0.000 0.952 70 K CA -0.899 55.393 56.287 0.008 0.000 0.826 70 K CB 1.615 34.119 32.500 0.006 0.000 1.331 70 K HN 0.182 nan 8.250 nan 0.000 0.437 71 R N 2.391 122.905 120.500 0.022 0.000 3.268 71 R HA 0.242 4.582 4.340 -0.000 0.000 0.217 71 R C -0.418 175.904 176.300 0.037 0.000 1.568 71 R CA 0.290 56.410 56.100 0.033 0.000 1.322 71 R CB -0.194 30.127 30.300 0.034 0.000 1.280 71 R HN 0.341 nan 8.270 nan 0.000 0.667 72 M N 3.330 122.951 119.600 0.034 0.000 2.386 72 M HA 0.511 4.991 4.480 -0.000 0.000 0.293 72 M C -0.637 175.686 176.300 0.038 0.000 1.120 72 M CA -0.869 54.454 55.300 0.039 0.000 0.909 72 M CB 2.590 35.207 32.600 0.027 0.000 1.661 72 M HN 0.303 nan 8.290 nan 0.000 0.452 73 I N -0.483 120.119 120.570 0.054 0.000 2.865 73 I HA 1.040 5.210 4.170 -0.000 0.000 0.302 73 I C -1.367 174.777 176.117 0.045 0.000 1.140 73 I CA -0.866 60.459 61.300 0.041 0.000 1.021 73 I CB 2.366 40.396 38.000 0.050 0.000 1.233 73 I HN 0.732 nan 8.210 nan 0.000 0.427 74 A N 4.382 127.211 122.820 0.015 0.000 2.343 74 A HA 0.831 5.151 4.320 -0.000 0.000 0.316 74 A C -1.126 176.436 177.584 -0.037 0.000 1.104 74 A CA -0.625 51.428 52.037 0.026 0.000 0.768 74 A CB 1.741 20.761 19.000 0.034 0.000 1.213 74 A HN 0.570 nan 8.150 nan 0.000 0.456 75 V N 2.638 122.527 119.914 -0.042 0.000 2.588 75 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 75 V C -1.080 175.025 176.094 0.017 0.000 1.042 75 V CA -0.390 61.816 62.300 -0.157 0.000 0.877 75 V CB 1.639 33.107 31.823 -0.591 0.000 0.996 75 V HN 0.801 nan 8.190 nan 0.000 0.425 76 L N 6.834 128.067 121.223 0.017 0.000 2.529 76 L HA 0.608 4.948 4.340 -0.000 0.000 0.258 76 L C -0.978 175.946 176.870 0.089 0.000 1.032 76 L CA 0.330 55.211 54.840 0.067 0.000 0.899 76 L CB 0.961 43.044 42.059 0.041 0.000 1.174 76 L HN 0.563 nan 8.230 nan 0.000 0.458 77 I N 6.741 127.415 120.570 0.174 0.000 2.328 77 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 77 I C -1.940 174.305 176.117 0.215 0.000 1.012 77 I CA -1.734 59.700 61.300 0.223 0.000 1.195 77 I CB 1.488 39.684 38.000 0.326 0.000 1.350 77 I HN 0.396 nan 8.210 nan 0.000 0.464 78 P HA -0.021 nan 4.420 nan 0.000 0.272 78 P C -0.445 176.912 177.300 0.095 0.000 1.240 78 P CA -0.279 62.872 63.100 0.086 0.000 0.791 78 P CB 0.692 32.422 31.700 0.049 0.000 0.978 79 D N 1.278 121.707 120.400 0.049 0.000 2.658 79 D HA -0.120 4.520 4.640 -0.000 0.000 0.230 79 D C 0.687 177.016 176.300 0.050 0.000 1.118 79 D CA 0.396 54.418 54.000 0.036 0.000 0.848 79 D CB 0.168 40.972 40.800 0.008 0.000 1.160 79 D HN 0.316 nan 8.370 nan 0.000 0.497 80 D N 2.661 123.102 120.400 0.069 0.000 2.328 80 D HA 0.110 4.750 4.640 -0.000 0.000 0.226 80 D C 1.370 177.686 176.300 0.026 0.000 1.066 80 D CA 0.477 54.509 54.000 0.054 0.000 0.861 80 D CB -0.033 40.817 40.800 0.084 0.000 0.912 80 D HN 0.599 nan 8.370 nan 0.000 0.521 81 G N 0.033 108.845 108.800 0.020 0.000 2.218 81 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 81 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 81 G C 1.074 175.979 174.900 0.009 0.000 0.994 81 G CA 0.477 45.582 45.100 0.009 0.000 0.637 81 G HN 0.644 nan 8.290 nan 0.000 0.505 82 S N -0.305 115.405 115.700 0.017 0.000 2.524 82 S HA 0.470 4.940 4.470 -0.000 0.000 0.215 82 S C 2.109 176.711 174.600 0.005 0.000 0.986 82 S CA 1.455 59.663 58.200 0.014 0.000 0.911 82 S CB 0.740 63.956 63.200 0.025 0.000 0.805 82 S HN 2.357 nan 8.310 nan 0.000 0.501 83 G N 1.171 109.971 108.800 -0.001 0.000 2.213 83 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 83 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 83 G C -0.093 174.783 174.900 -0.040 0.000 0.992 83 G CA -0.159 44.930 45.100 -0.018 0.000 0.632 83 G HN 0.542 nan 8.290 nan 0.000 0.511 84 K N 1.571 121.956 120.400 -0.026 0.000 2.339 84 K HA 0.537 4.857 4.320 -0.000 0.000 0.286 84 K C 0.226 176.755 176.600 -0.118 0.000 1.050 84 K CA 0.626 56.860 56.287 -0.087 0.000 0.956 84 K CB 1.131 33.642 32.500 0.018 0.000 0.990 84 K HN 0.543 nan 8.250 nan 0.000 0.475 85 S N 1.963 117.469 115.700 -0.322 0.000 2.579 85 S HA 0.503 4.973 4.470 -0.000 0.000 0.272 85 S C -1.470 172.838 174.600 -0.486 0.000 1.141 85 S CA -1.011 57.062 58.200 -0.213 0.000 0.843 85 S CB 0.721 63.874 63.200 -0.078 0.000 1.122 85 S HN 0.446 nan 8.310 nan 0.000 0.468 86 Y N 0.654 121.045 120.300 0.151 0.000 2.363 86 Y HA 0.568 5.117 4.550 -0.000 0.000 0.325 86 Y C -0.610 175.379 175.900 0.148 0.000 0.984 86 Y CA -0.683 57.584 58.100 0.277 0.000 1.248 86 Y CB 1.650 40.372 38.460 0.437 0.000 1.116 86 Y HN 0.808 nan 8.280 nan 0.000 0.470 87 D N 3.335 123.708 120.400 -0.044 0.000 2.389 87 D HA 0.291 4.931 4.640 -0.000 0.000 0.256 87 D C -1.832 174.290 176.300 -0.297 0.000 1.239 87 D CA -0.500 53.446 54.000 -0.090 0.000 0.925 87 D CB 0.253 40.972 40.800 -0.135 0.000 1.145 87 D HN 0.348 nan 8.370 nan 0.000 0.542 88 Y N 1.999 122.398 120.300 0.166 0.000 2.386 88 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 88 Y C 0.156 176.132 175.900 0.128 0.000 1.002 88 Y CA -0.857 57.351 58.100 0.180 0.000 1.068 88 Y CB 2.058 40.723 38.460 0.343 0.000 1.203 88 Y HN 0.135 nan 8.280 nan 0.000 0.443 89 M N 5.592 125.333 119.600 0.234 0.000 2.066 89 M HA 0.512 4.992 4.480 -0.000 0.000 0.340 89 M C -1.315 175.091 176.300 0.176 0.000 1.053 89 M CA -0.190 55.203 55.300 0.156 0.000 0.983 89 M CB 0.847 33.503 32.600 0.092 0.000 1.520 89 M HN 0.445 nan 8.290 nan 0.000 0.428 90 L N 3.624 124.947 121.223 0.166 0.000 2.362 90 L HA 0.766 5.106 4.340 -0.000 0.000 0.271 90 L C -0.741 176.189 176.870 0.101 0.000 1.002 90 L CA -1.160 53.769 54.840 0.148 0.000 0.818 90 L CB 2.278 44.447 42.059 0.184 0.000 1.298 90 L HN 0.324 nan 8.230 nan 0.000 0.420 91 V N 1.772 121.734 119.914 0.080 0.000 2.513 91 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 91 V C 0.003 176.129 176.094 0.053 0.000 1.035 91 V CA -0.746 61.590 62.300 0.059 0.000 0.889 91 V CB 1.547 33.399 31.823 0.049 0.000 0.988 91 V HN 0.899 nan 8.190 nan 0.000 0.440 92 N N 1.720 120.448 118.700 0.047 0.000 2.716 92 N HA -0.122 4.618 4.740 -0.000 0.000 0.250 92 N C -2.178 173.358 175.510 0.044 0.000 1.033 92 N CA 0.577 53.652 53.050 0.041 0.000 0.727 92 N CB -1.236 37.270 38.487 0.031 0.000 0.950 92 N HN 0.557 nan 8.380 nan 0.000 0.541 93 P HA 0.196 nan 4.420 nan 0.000 0.271 93 P C -0.125 177.205 177.300 0.050 0.000 1.216 93 P CA 0.417 63.553 63.100 0.060 0.000 0.776 93 P CB 1.061 32.823 31.700 0.104 0.000 0.881 94 K N 3.032 123.451 120.400 0.031 0.000 2.525 94 K HA 0.417 4.736 4.320 -0.000 0.000 0.254 94 K C -0.556 176.053 176.600 0.015 0.000 0.934 94 K CA -0.793 55.511 56.287 0.029 0.000 0.802 94 K CB 1.584 34.097 32.500 0.022 0.000 1.295 94 K HN 0.342 nan 8.250 nan 0.000 0.433 95 I N 5.496 126.084 120.570 0.030 0.000 2.517 95 I HA -0.023 4.146 4.170 -0.000 0.000 0.285 95 I C 1.445 177.569 176.117 0.012 0.000 1.106 95 I CA -0.180 61.134 61.300 0.023 0.000 1.402 95 I CB 0.976 39.014 38.000 0.063 0.000 1.399 95 I HN 0.545 nan 8.210 nan 0.000 0.535 96 V N 2.311 122.216 119.914 -0.016 0.000 3.307 96 V HA 0.200 4.319 4.120 -0.000 0.000 0.253 96 V C 0.664 176.726 176.094 -0.053 0.000 1.149 96 V CA 0.661 62.945 62.300 -0.027 0.000 1.112 96 V CB -0.148 31.654 31.823 -0.035 0.000 0.777 96 V HN 0.778 nan 8.190 nan 0.000 0.464 97 S N 0.439 116.096 115.700 -0.071 0.000 2.615 97 S HA 0.662 5.132 4.470 -0.000 0.000 0.269 97 S C -0.966 173.549 174.600 -0.141 0.000 1.161 97 S CA -0.356 57.750 58.200 -0.156 0.000 0.817 97 S CB 2.014 65.117 63.200 -0.162 0.000 1.131 97 S HN 0.978 nan 8.310 nan 0.000 0.467 98 H N -1.009 117.933 119.070 -0.213 0.000 2.990 98 H HA 0.713 5.269 4.556 -0.000 0.000 0.343 98 H C -0.054 175.162 175.328 -0.186 0.000 1.270 98 H CA -0.396 55.483 56.048 -0.282 0.000 1.118 98 H CB 0.886 30.199 29.762 -0.749 0.000 1.861 98 H HN 0.925 nan 8.280 nan 0.000 0.544 99 S N -0.053 115.692 115.700 0.075 0.000 2.650 99 S HA 0.053 4.523 4.470 -0.000 0.000 0.251 99 S C 1.148 175.852 174.600 0.172 0.000 1.325 99 S CA 0.112 58.366 58.200 0.090 0.000 0.967 99 S CB 0.260 63.522 63.200 0.103 0.000 1.000 99 S HN 0.435 nan 8.310 nan 0.000 0.584 100 V N 0.480 120.464 119.914 0.115 0.000 2.500 100 V HA 0.064 4.184 4.120 -0.000 0.000 0.243 100 V C 1.154 177.329 176.094 0.136 0.000 1.039 100 V CA 1.221 63.589 62.300 0.114 0.000 1.053 100 V CB -0.836 31.028 31.823 0.068 0.000 0.695 100 V HN 0.704 nan 8.190 nan 0.000 0.463 101 Q N 0.091 119.968 119.800 0.127 0.000 2.226 101 Q HA 0.399 4.739 4.340 -0.000 0.000 0.256 101 Q C -0.528 175.558 176.000 0.144 0.000 0.962 101 Q CA -0.339 55.537 55.803 0.123 0.000 0.887 101 Q CB 1.803 30.597 28.738 0.094 0.000 1.282 101 Q HN 0.456 nan 8.270 nan 0.000 0.449 102 E N 0.280 120.566 120.200 0.143 0.000 2.313 102 E HA 0.574 4.924 4.350 -0.000 0.000 0.272 102 E C -1.124 175.576 176.600 0.166 0.000 1.038 102 E CA -0.415 56.072 56.400 0.146 0.000 0.863 102 E CB 1.436 31.249 29.700 0.187 0.000 1.060 102 E HN 0.587 nan 8.360 nan 0.000 0.402 103 A N 2.255 125.153 122.820 0.128 0.000 2.527 103 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 103 A C -1.776 175.846 177.584 0.063 0.000 1.117 103 A CA -0.700 51.371 52.037 0.058 0.000 0.723 103 A CB 1.114 20.098 19.000 -0.026 0.000 1.313 103 A HN 0.617 nan 8.150 nan 0.000 0.411 104 Y N -1.390 118.848 120.300 -0.103 0.000 2.552 104 Y HA 0.677 5.227 4.550 -0.000 0.000 0.337 104 Y C -1.358 174.482 175.900 -0.100 0.000 1.094 104 Y CA -1.416 56.569 58.100 -0.192 0.000 1.028 104 Y CB 0.778 38.966 38.460 -0.453 0.000 1.321 104 Y HN 0.545 nan 8.280 nan 0.000 0.456 105 L N 4.562 125.780 121.223 -0.008 0.000 2.360 105 L HA 0.280 4.620 4.340 -0.000 0.000 0.276 105 L C -1.392 175.539 176.870 0.102 0.000 1.121 105 L CA -1.762 53.073 54.840 -0.008 0.000 0.845 105 L CB 1.092 43.177 42.059 0.043 0.000 1.143 105 L HN 0.582 nan 8.230 nan 0.000 0.452 106 P HA -0.121 nan 4.420 nan 0.000 0.222 106 P C 1.061 178.432 177.300 0.118 0.000 1.147 106 P CA 1.093 64.300 63.100 0.177 0.000 0.790 106 P CB -0.011 31.744 31.700 0.093 0.000 0.780 107 T N -4.396 110.196 114.554 0.063 0.000 3.188 107 T HA 0.474 4.824 4.350 -0.000 0.000 0.250 107 T C 0.989 175.721 174.700 0.053 0.000 1.077 107 T CA 0.104 62.232 62.100 0.046 0.000 0.967 107 T CB -0.663 68.215 68.868 0.017 0.000 1.006 107 T HN 0.351 nan 8.240 nan 0.000 0.552 108 G N 0.938 109.780 108.800 0.070 0.000 2.693 108 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.226 108 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.226 108 G C -0.928 173.983 174.900 0.019 0.000 1.354 108 G CA -0.543 44.605 45.100 0.080 0.000 0.873 108 G HN 0.583 nan 8.290 nan 0.000 0.562 109 E N -0.990 119.183 120.200 -0.045 0.000 2.339 109 E HA 0.659 5.009 4.350 -0.000 0.000 0.262 109 E C 0.468 176.725 176.600 -0.572 0.000 0.934 109 E CA -0.443 55.765 56.400 -0.320 0.000 0.802 109 E CB 1.938 31.387 29.700 -0.419 0.000 1.275 109 E HN 0.971 nan 8.360 nan 0.000 0.427 113 S N 0.201 115.973 115.700 0.120 0.000 2.603 113 S HA 0.184 4.654 4.470 -0.000 0.000 0.220 113 S C 0.446 175.149 174.600 0.171 0.000 0.967 113 S CA 0.344 58.612 58.200 0.113 0.000 0.920 113 S CB 0.347 63.607 63.200 0.099 0.000 0.773 113 S HN 0.072 nan 8.310 nan 0.000 0.529 114 V N 2.377 122.427 119.914 0.226 0.000 2.349 114 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 114 V C -0.011 176.190 176.094 0.179 0.000 1.014 114 V CA -0.629 61.811 62.300 0.235 0.000 0.826 114 V CB 1.666 33.726 31.823 0.394 0.000 1.009 114 V HN 0.170 nan 8.190 nan 0.000 0.431 115 D N 1.860 122.334 120.400 0.125 0.000 2.240 115 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 115 D C 0.686 177.039 176.300 0.087 0.000 0.963 115 D CA 0.743 54.802 54.000 0.098 0.000 0.863 115 D CB 0.518 41.364 40.800 0.076 0.000 0.973 115 D HN 0.780 nan 8.370 nan 0.000 0.501 116 D N 0.407 120.855 120.400 0.079 0.000 2.433 116 D HA 0.035 4.675 4.640 -0.000 0.000 0.255 116 D C -0.175 176.178 176.300 0.088 0.000 1.226 116 D CA -0.456 53.581 54.000 0.062 0.000 1.015 116 D CB 0.038 40.856 40.800 0.030 0.000 1.091 116 D HN -0.146 nan 8.370 nan 0.000 0.527 117 N N -1.563 117.179 118.700 0.071 0.000 2.518 117 N HA 0.484 5.224 4.740 -0.000 0.000 0.283 117 N C -1.022 174.548 175.510 0.100 0.000 1.119 117 N CA -0.740 52.363 53.050 0.089 0.000 0.983 117 N CB 1.720 40.243 38.487 0.060 0.000 1.139 117 N HN 0.191 nan 8.380 nan 0.000 0.465 118 V N 0.730 120.742 119.914 0.164 0.000 2.482 118 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 118 V C -0.418 175.783 176.094 0.178 0.000 1.026 118 V CA -0.946 61.459 62.300 0.175 0.000 0.856 118 V CB 1.290 33.307 31.823 0.324 0.000 1.001 118 V HN 0.835 nan 8.190 nan 0.000 0.424 119 A N 3.456 126.341 122.820 0.110 0.000 2.290 119 A HA 0.981 5.301 4.320 -0.000 0.000 0.310 119 A C 0.420 178.065 177.584 0.103 0.000 1.202 119 A CA 0.182 52.277 52.037 0.097 0.000 0.837 119 A CB 1.005 20.041 19.000 0.060 0.000 1.139 119 A HN 1.925 nan 8.150 nan 0.000 0.509 120 G N 0.827 109.691 108.800 0.108 0.000 2.312 120 G HA2 0.349 4.309 3.960 -0.000 0.000 0.322 120 G HA3 0.349 4.309 3.960 -0.000 0.000 0.322 120 G C -1.082 173.877 174.900 0.097 0.000 1.645 120 G CA -1.053 44.105 45.100 0.098 0.000 0.919 120 G HN 0.787 nan 8.290 nan 0.000 0.699 121 L N 0.880 122.116 121.223 0.022 0.000 2.371 121 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 121 L C 0.354 177.181 176.870 -0.071 0.000 1.124 121 L CA -0.938 53.847 54.840 -0.091 0.000 0.816 121 L CB 1.480 43.331 42.059 -0.346 0.000 1.129 121 L HN 0.328 nan 8.230 nan 0.000 0.448 122 V N 2.317 122.185 119.914 -0.078 0.000 2.313 122 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 122 V C -0.423 175.568 176.094 -0.172 0.000 1.017 122 V CA -0.667 61.632 62.300 -0.002 0.000 0.823 122 V CB 0.759 32.667 31.823 0.141 0.000 1.010 122 V HN 0.583 nan 8.190 nan 0.000 0.443 123 H N 4.424 123.424 119.070 -0.116 0.000 2.580 123 H HA 0.691 5.247 4.556 -0.000 0.000 0.322 123 H C 0.334 175.539 175.328 -0.205 0.000 1.082 123 H CA 0.051 56.018 56.048 -0.135 0.000 1.383 123 H CB 0.780 30.389 29.762 -0.255 0.000 1.450 123 H HN 0.566 nan 8.280 nan 0.000 0.505 124 R N 0.868 121.314 120.500 -0.091 0.000 2.947 124 R HA 0.327 4.666 4.340 -0.000 0.000 0.253 124 R C -0.803 175.379 176.300 -0.197 0.000 1.208 124 R CA -1.146 54.810 56.100 -0.239 0.000 1.012 124 R CB 1.090 31.281 30.300 -0.181 0.000 1.267 124 R HN 0.656 nan 8.270 nan 0.000 0.473 125 H N 0.474 119.500 119.070 -0.075 0.000 2.764 125 H HA 0.002 4.558 4.556 -0.000 0.000 0.341 125 H C 0.764 176.083 175.328 -0.015 0.000 1.072 125 H CA -0.035 55.979 56.048 -0.056 0.000 1.444 125 H CB 0.872 30.585 29.762 -0.081 0.000 1.458 125 H HN 0.515 nan 8.280 nan 0.000 0.572 126 N N 2.195 120.976 118.700 0.134 0.000 2.270 126 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 126 N C -0.330 175.217 175.510 0.062 0.000 1.016 126 N CA 0.941 54.034 53.050 0.073 0.000 0.870 126 N CB 0.480 39.004 38.487 0.061 0.000 0.979 126 N HN 0.494 nan 8.380 nan 0.000 0.431 127 R N -0.012 120.539 120.500 0.084 0.000 2.575 127 R HA 0.486 4.826 4.340 -0.000 0.000 0.293 127 R C -0.895 175.432 176.300 0.045 0.000 0.983 127 R CA -0.681 55.446 56.100 0.044 0.000 0.887 127 R CB 1.914 32.233 30.300 0.032 0.000 1.184 127 R HN 0.185 nan 8.270 nan 0.000 0.445 128 I N -2.052 118.519 120.570 0.002 0.000 2.994 128 I HA 0.620 4.790 4.170 -0.000 0.000 0.306 128 I C -0.966 175.110 176.117 -0.067 0.000 1.195 128 I CA -0.780 60.511 61.300 -0.015 0.000 1.001 128 I CB 2.897 40.900 38.000 0.006 0.000 1.244 128 I HN 0.290 nan 8.210 nan 0.000 0.437 129 T N 4.836 119.346 114.554 -0.073 0.000 2.812 129 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 129 T C -0.428 174.213 174.700 -0.098 0.000 0.990 129 T CA -0.274 61.768 62.100 -0.097 0.000 0.960 129 T CB 1.411 70.230 68.868 -0.081 0.000 0.948 129 T HN 0.397 nan 8.240 nan 0.000 0.438 130 I N 2.781 123.266 120.570 -0.141 0.000 2.474 130 I HA 0.461 4.630 4.170 -0.000 0.000 0.294 130 I C -0.049 176.005 176.117 -0.105 0.000 1.005 130 I CA -0.922 60.304 61.300 -0.123 0.000 1.113 130 I CB 1.997 39.879 38.000 -0.196 0.000 1.289 130 I HN 0.285 nan 8.210 nan 0.000 0.436 131 K N 4.504 124.868 120.400 -0.059 0.000 2.207 131 K HA 0.893 5.213 4.320 -0.000 0.000 0.255 131 K C -0.963 175.625 176.600 -0.020 0.000 0.941 131 K CA -0.556 55.707 56.287 -0.041 0.000 0.825 131 K CB 2.492 34.977 32.500 -0.026 0.000 1.119 131 K HN 0.723 nan 8.250 nan 0.000 0.430 132 A N 1.952 124.766 122.820 -0.010 0.000 2.536 132 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 132 A C -1.683 175.917 177.584 0.027 0.000 1.119 132 A CA -0.899 51.148 52.037 0.017 0.000 0.654 132 A CB 1.214 20.234 19.000 0.033 0.000 1.291 132 A HN 0.428 nan 8.150 nan 0.000 0.439 133 K N 1.026 121.451 120.400 0.041 0.000 2.208 133 K HA 0.527 4.847 4.320 -0.000 0.000 0.247 133 K C -0.938 175.702 176.600 0.066 0.000 0.953 133 K CA -0.455 55.859 56.287 0.045 0.000 0.837 133 K CB 1.606 34.128 32.500 0.037 0.000 1.131 133 K HN 0.903 nan 8.250 nan 0.000 0.431 134 D N -0.359 120.082 120.400 0.069 0.000 2.506 134 D HA 0.098 4.738 4.640 -0.000 0.000 0.272 134 D C 1.171 177.509 176.300 0.063 0.000 1.214 134 D CA -0.584 53.467 54.000 0.085 0.000 1.067 134 D CB 0.483 41.338 40.800 0.092 0.000 1.117 134 D HN 0.464 nan 8.370 nan 0.000 0.578 135 I N -0.771 119.835 120.570 0.061 0.000 2.454 135 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 135 I C 1.120 177.258 176.117 0.035 0.000 1.156 135 I CA 1.228 62.555 61.300 0.045 0.000 1.433 135 I CB 0.104 38.129 38.000 0.041 0.000 1.082 135 I HN 0.254 nan 8.210 nan 0.000 0.432 136 E N 0.470 120.691 120.200 0.034 0.000 2.479 136 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 136 E C 1.355 177.970 176.600 0.026 0.000 1.049 136 E CA 0.690 57.106 56.400 0.026 0.000 0.870 136 E CB 0.383 30.097 29.700 0.023 0.000 0.944 136 E HN 0.585 nan 8.360 nan 0.000 0.492 137 G N 1.663 110.482 108.800 0.031 0.000 2.157 137 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 137 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 137 G C 0.337 175.254 174.900 0.027 0.000 0.979 137 G CA 0.009 45.126 45.100 0.028 0.000 0.650 137 G HN 0.172 nan 8.290 nan 0.000 0.529 138 N N 1.076 119.795 118.700 0.031 0.000 2.408 138 N HA 0.386 5.126 4.740 -0.000 0.000 0.260 138 N C -0.423 175.106 175.510 0.033 0.000 1.242 138 N CA -0.140 52.928 53.050 0.029 0.000 0.959 138 N CB 0.523 39.028 38.487 0.030 0.000 1.201 138 N HN 0.202 nan 8.380 nan 0.000 0.511 139 D N 0.672 121.088 120.400 0.027 0.000 2.210 139 D HA 0.380 5.020 4.640 -0.000 0.000 0.249 139 D C 0.068 176.385 176.300 0.028 0.000 1.078 139 D CA 0.001 54.015 54.000 0.023 0.000 0.875 139 D CB 1.255 42.063 40.800 0.013 0.000 1.175 139 D HN 0.197 nan 8.370 nan 0.000 0.440 140 I N 1.104 121.688 120.570 0.023 0.000 2.582 140 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 140 I C -0.267 175.833 176.117 -0.028 0.000 1.066 140 I CA -0.673 60.637 61.300 0.017 0.000 1.053 140 I CB 1.796 39.821 38.000 0.042 0.000 1.241 140 I HN 0.298 nan 8.210 nan 0.000 0.421 141 Q N 6.013 125.786 119.800 -0.045 0.000 2.309 141 Q HA 0.631 4.971 4.340 -0.000 0.000 0.270 141 Q C -1.988 173.941 176.000 -0.118 0.000 1.023 141 Q CA -0.516 55.241 55.803 -0.077 0.000 0.758 141 Q CB 2.108 30.815 28.738 -0.051 0.000 1.247 141 Q HN 0.618 nan 8.270 nan 0.000 0.455 142 L N 3.460 124.563 121.223 -0.200 0.000 2.325 142 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 142 L C -0.218 176.529 176.870 -0.206 0.000 1.023 142 L CA -0.859 53.823 54.840 -0.264 0.000 0.811 142 L CB 1.739 43.477 42.059 -0.535 0.000 1.249 142 L HN 0.564 nan 8.230 nan 0.000 0.431 143 R N 3.582 123.996 120.500 -0.144 0.000 2.310 143 R HA 0.714 5.054 4.340 -0.000 0.000 0.324 143 R C -1.201 175.046 176.300 -0.088 0.000 0.955 143 R CA -0.471 55.569 56.100 -0.100 0.000 0.830 143 R CB 1.590 31.859 30.300 -0.052 0.000 1.154 143 R HN 0.482 nan 8.270 nan 0.000 0.458 144 L N 3.060 124.216 121.223 -0.112 0.000 2.354 144 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 144 L C -0.595 176.244 176.870 -0.051 0.000 1.008 144 L CA -0.933 53.844 54.840 -0.104 0.000 0.819 144 L CB 2.164 44.085 42.059 -0.230 0.000 1.339 144 L HN 0.565 nan 8.230 nan 0.000 0.420 145 K N 0.511 120.894 120.400 -0.028 0.000 2.527 145 K HA 0.831 5.151 4.320 -0.000 0.000 0.260 145 K C 0.008 176.606 176.600 -0.002 0.000 0.937 145 K CA -0.286 56.000 56.287 -0.003 0.000 0.826 145 K CB 2.199 34.711 32.500 0.020 0.000 1.359 145 K HN 0.685 nan 8.250 nan 0.000 0.434 146 G N 1.830 110.633 108.800 0.005 0.000 2.550 146 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.277 146 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.277 146 G C 0.368 175.280 174.900 0.020 0.000 1.190 146 G CA 0.688 45.798 45.100 0.017 0.000 0.971 146 G HN 0.860 nan 8.290 nan 0.000 0.559 147 Y N 3.191 123.451 120.300 -0.068 0.000 2.114 147 Y HA -0.056 4.494 4.550 -0.000 0.000 0.282 147 Y C 0.665 176.504 175.900 -0.102 0.000 1.165 147 Y CA 3.217 61.269 58.100 -0.080 0.000 1.148 147 Y CB -1.235 37.185 38.460 -0.067 0.000 0.972 147 Y HN 0.352 nan 8.280 nan 0.000 0.504 148 P HA -0.173 nan 4.420 nan 0.000 0.216 148 P C 1.456 178.654 177.300 -0.169 0.000 1.150 148 P CA 2.464 65.300 63.100 -0.440 0.000 0.837 148 P CB -0.335 30.846 31.700 -0.865 0.000 0.786 149 A N -0.433 122.309 122.820 -0.129 0.000 1.933 149 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 149 A C 2.102 179.668 177.584 -0.029 0.000 1.175 149 A CA 1.387 53.396 52.037 -0.046 0.000 0.628 149 A CB -1.487 17.494 19.000 -0.032 0.000 0.814 149 A HN 0.031 nan 8.150 nan 0.000 0.444 150 I N -0.047 120.459 120.570 -0.107 0.000 2.179 150 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 150 I C 2.541 178.575 176.117 -0.138 0.000 1.088 150 I CA 1.169 62.403 61.300 -0.110 0.000 1.357 150 I CB -1.376 36.547 38.000 -0.128 0.000 1.051 150 I HN 0.143 nan 8.210 nan 0.000 0.409 151 V N 0.496 120.221 119.914 -0.314 0.000 2.343 151 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 151 V C 2.389 178.370 176.094 -0.189 0.000 1.051 151 V CA 1.812 63.903 62.300 -0.349 0.000 1.036 151 V CB -0.774 30.704 31.823 -0.573 0.000 0.654 151 V HN 0.162 nan 8.190 nan 0.000 0.451 152 F N 0.092 119.949 119.950 -0.155 0.000 2.186 152 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 152 F C 2.616 178.400 175.800 -0.026 0.000 1.090 152 F CA 1.555 59.509 58.000 -0.076 0.000 1.307 152 F CB -0.397 38.542 39.000 -0.103 0.000 1.019 152 F HN 0.131 nan 8.300 nan 0.000 0.489 153 Q N -1.117 118.767 119.800 0.140 0.000 2.084 153 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 153 Q C 2.007 178.046 176.000 0.066 0.000 0.978 153 Q CA 1.827 57.680 55.803 0.083 0.000 0.844 153 Q CB -0.432 28.324 28.738 0.030 0.000 0.898 153 Q HN 0.565 nan 8.270 nan 0.000 0.426 154 H N 0.461 119.498 119.070 -0.055 0.000 2.321 154 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 154 H C 1.820 177.094 175.328 -0.091 0.000 1.087 154 H CA 1.515 57.512 56.048 -0.084 0.000 1.319 154 H CB 0.418 30.116 29.762 -0.107 0.000 1.379 154 H HN 0.112 nan 8.280 nan 0.000 0.501 155 E N 0.565 120.884 120.200 0.199 0.000 2.072 155 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 155 E C 2.524 179.210 176.600 0.144 0.000 0.985 155 E CA 0.977 57.503 56.400 0.211 0.000 0.801 155 E CB -0.205 29.540 29.700 0.075 0.000 0.750 155 E HN 0.621 nan 8.360 nan 0.000 0.452 156 I N 1.609 122.242 120.570 0.106 0.000 2.286 156 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 156 I C 1.841 177.989 176.117 0.052 0.000 1.115 156 I CA 1.085 62.440 61.300 0.092 0.000 1.392 156 I CB -0.233 37.827 38.000 0.099 0.000 1.065 156 I HN -0.044 nan 8.210 nan 0.000 0.418 157 D N 0.073 120.470 120.400 -0.006 0.000 2.158 157 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 157 D C 2.103 178.356 176.300 -0.079 0.000 0.995 157 D CA 1.256 55.216 54.000 -0.067 0.000 0.846 157 D CB -0.347 40.362 40.800 -0.151 0.000 0.941 157 D HN 0.375 nan 8.370 nan 0.000 0.456 158 H N -0.003 119.047 119.070 -0.034 0.000 2.422 158 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 158 H C 2.162 177.478 175.328 -0.020 0.000 1.098 158 H CA 0.650 56.676 56.048 -0.035 0.000 1.315 158 H CB -0.182 29.574 29.762 -0.010 0.000 1.382 158 H HN 0.246 nan 8.280 nan 0.000 0.523 159 L N 0.321 121.617 121.223 0.122 0.000 2.376 159 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 159 L C 0.958 177.854 176.870 0.044 0.000 1.133 159 L CA 0.594 55.477 54.840 0.072 0.000 0.816 159 L CB -0.124 41.974 42.059 0.064 0.000 0.933 159 L HN 0.158 nan 8.230 nan 0.000 0.449 160 N N 0.187 118.906 118.700 0.031 0.000 2.238 160 N HA 0.128 4.867 4.740 -0.000 0.000 0.222 160 N C 1.099 176.606 175.510 -0.006 0.000 1.133 160 N CA 0.760 53.817 53.050 0.011 0.000 0.854 160 N CB 1.146 39.639 38.487 0.009 0.000 1.041 160 N HN 0.275 nan 8.380 nan 0.000 0.510 161 G N 0.445 109.247 108.800 0.004 0.000 2.176 161 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.252 161 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.252 161 G C -0.276 174.582 174.900 -0.070 0.000 1.024 161 G CA 0.186 45.280 45.100 -0.010 0.000 0.755 161 G HN 0.183 nan 8.290 nan 0.000 0.507 162 V N 1.740 121.584 119.914 -0.116 0.000 2.459 162 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 162 V C 0.445 176.328 176.094 -0.352 0.000 1.029 162 V CA -0.857 61.302 62.300 -0.235 0.000 0.874 162 V CB 1.721 33.420 31.823 -0.207 0.000 0.985 162 V HN 0.321 nan 8.190 nan 0.000 0.438 163 M N 4.074 123.374 119.600 -0.500 0.000 2.472 163 M HA 0.370 4.850 4.480 -0.000 0.000 0.331 163 M C 0.956 176.840 176.300 -0.693 0.000 1.170 163 M CA -0.657 54.257 55.300 -0.643 0.000 1.009 163 M CB 1.414 33.445 32.600 -0.949 0.000 1.672 163 M HN 0.766 nan 8.290 nan 0.000 0.453 164 F N 1.778 121.402 119.950 -0.544 0.000 2.161 164 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 164 F C 1.797 177.524 175.800 -0.121 0.000 1.089 164 F CA 1.465 59.319 58.000 -0.244 0.000 1.282 164 F CB -1.472 37.477 39.000 -0.086 0.000 1.010 164 F HN 0.646 nan 8.300 nan 0.000 0.485 165 Y N 0.043 119.768 120.300 -0.958 0.000 2.574 165 Y HA 0.033 4.583 4.550 -0.000 0.000 0.294 165 Y C 1.404 177.124 175.900 -0.300 0.000 1.142 165 Y CA 0.388 58.114 58.100 -0.624 0.000 1.314 165 Y CB -1.713 36.306 38.460 -0.734 0.000 0.991 165 Y HN 0.048 nan 8.280 nan 0.000 0.555 166 D N 0.260 120.354 120.400 -0.509 0.000 2.218 166 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 166 D C 1.284 177.423 176.300 -0.268 0.000 0.976 166 D CA 1.711 55.489 54.000 -0.371 0.000 0.853 166 D CB -0.416 40.050 40.800 -0.557 0.000 0.939 166 D HN 0.676 nan 8.370 nan 0.000 0.481 167 H N -0.673 118.357 119.070 -0.067 0.000 2.551 167 H HA 0.224 4.780 4.556 -0.000 0.000 0.266 167 H C 0.589 175.952 175.328 0.058 0.000 0.964 167 H CA -0.330 55.720 56.048 0.003 0.000 1.180 167 H CB 0.424 30.193 29.762 0.011 0.000 1.408 167 H HN 0.065 nan 8.280 nan 0.000 0.563 168 I N 2.180 122.843 120.570 0.156 0.000 2.556 168 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 168 I C -0.028 176.161 176.117 0.120 0.000 1.114 168 I CA -0.210 61.176 61.300 0.142 0.000 1.418 168 I CB 0.517 38.587 38.000 0.116 0.000 1.394 168 I HN 0.157 nan 8.210 nan 0.000 0.552 169 D N 5.360 125.847 120.400 0.144 0.000 2.414 169 D HA -0.028 4.612 4.640 -0.000 0.000 0.242 169 D C 0.905 177.248 176.300 0.072 0.000 1.129 169 D CA 0.035 54.111 54.000 0.127 0.000 0.885 169 D CB 0.989 41.894 40.800 0.175 0.000 1.198 169 D HN 0.354 nan 8.370 nan 0.000 0.437 170 K N 1.760 122.186 120.400 0.043 0.000 2.155 170 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 170 K C 0.232 176.823 176.600 -0.015 0.000 1.052 170 K CA 0.697 56.990 56.287 0.009 0.000 0.948 170 K CB 0.007 32.506 32.500 -0.001 0.000 0.728 170 K HN 0.291 nan 8.250 nan 0.000 0.448 171 N N 0.301 119.001 118.700 0.000 0.000 2.426 171 N HA 0.106 4.846 4.740 -0.000 0.000 0.275 171 N C -1.310 174.221 175.510 0.036 0.000 1.019 171 N CA -0.181 52.843 53.050 -0.044 0.000 0.941 171 N CB 0.130 38.628 38.487 0.017 0.000 1.123 171 N HN 0.271 nan 8.380 nan 0.000 0.486 172 H N 1.535 120.622 119.070 0.027 0.000 2.496 172 H HA -0.128 4.428 4.556 -0.000 0.000 0.323 172 H C -1.641 173.714 175.328 0.045 0.000 1.054 172 H CA 0.409 56.475 56.048 0.031 0.000 1.095 172 H CB -0.628 29.151 29.762 0.028 0.000 1.595 172 H HN 0.682 nan 8.280 nan 0.000 0.388 173 P HA -0.177 nan 4.420 nan 0.000 0.221 173 P C 1.138 178.486 177.300 0.080 0.000 1.145 173 P CA 1.245 64.401 63.100 0.094 0.000 0.795 173 P CB 0.284 32.021 31.700 0.062 0.000 0.775 174 L N -1.564 119.707 121.223 0.080 0.000 2.592 174 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 174 L C 1.194 178.077 176.870 0.021 0.000 1.127 174 L CA 0.162 55.031 54.840 0.047 0.000 0.884 174 L CB -0.417 41.674 42.059 0.053 0.000 1.065 174 L HN -0.018 nan 8.230 nan 0.000 0.457 175 Q N 1.007 120.836 119.800 0.048 0.000 2.290 175 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 175 Q C -2.288 173.694 176.000 -0.030 0.000 0.941 175 Q CA -2.096 53.711 55.803 0.007 0.000 0.912 175 Q CB 1.532 30.276 28.738 0.011 0.000 1.244 175 Q HN -0.086 nan 8.270 nan 0.000 0.441 176 P HA -0.041 nan 4.420 nan 0.000 0.269 176 P C -0.799 176.514 177.300 0.022 0.000 1.209 176 P CA 0.203 63.178 63.100 -0.208 0.000 0.776 176 P CB 0.475 32.027 31.700 -0.248 0.000 0.876 177 H N -0.130 118.889 119.070 -0.084 0.000 2.790 177 H HA 0.096 4.652 4.556 -0.000 0.000 0.358 177 H C 0.459 175.750 175.328 -0.062 0.000 1.103 177 H CA -0.382 55.529 56.048 -0.229 0.000 1.426 177 H CB 0.427 29.895 29.762 -0.490 0.000 1.424 177 H HN 0.347 nan 8.280 nan 0.000 0.599 178 T N 2.984 117.578 114.554 0.067 0.000 2.934 178 T HA -0.099 4.251 4.350 -0.000 0.000 0.306 178 T C 0.649 175.396 174.700 0.077 0.000 1.042 178 T CA 0.189 62.319 62.100 0.050 0.000 1.145 178 T CB 0.116 68.988 68.868 0.006 0.000 0.982 178 T HN 0.738 nan 8.240 nan 0.000 0.544 179 D N -1.092 119.361 120.400 0.088 0.000 2.705 179 D HA -0.179 4.461 4.640 -0.000 0.000 0.187 179 D C 0.504 176.888 176.300 0.141 0.000 1.015 179 D CA 1.482 55.539 54.000 0.096 0.000 1.030 179 D CB -1.270 39.571 40.800 0.069 0.000 1.100 179 D HN 0.811 nan 8.370 nan 0.000 0.439 180 A N 0.606 123.550 122.820 0.206 0.000 2.407 180 A HA 0.508 4.827 4.320 -0.000 0.000 0.248 180 A C 0.714 178.493 177.584 0.325 0.000 1.082 180 A CA 0.138 52.359 52.037 0.306 0.000 0.785 180 A CB 0.862 20.149 19.000 0.479 0.000 1.020 180 A HN 0.525 nan 8.150 nan 0.000 0.489 181 V N 0.385 120.426 119.914 0.212 0.000 2.513 181 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 181 V C 0.036 175.940 176.094 -0.317 0.000 1.035 181 V CA -0.835 61.488 62.300 0.038 0.000 0.889 181 V CB 1.311 33.137 31.823 0.006 0.000 0.988 181 V HN 0.959 nan 8.190 nan 0.000 0.440 182 E N 3.096 123.035 120.200 -0.435 0.000 2.366 182 E HA 0.336 4.686 4.350 -0.000 0.000 0.266 182 E C -0.270 176.074 176.600 -0.427 0.000 1.015 182 E CA -0.320 55.604 56.400 -0.793 0.000 0.906 182 E CB 1.438 30.936 29.700 -0.336 0.000 0.979 182 E HN 0.732 nan 8.360 nan 0.000 0.443 183 V N 0.000 119.656 119.914 -0.430 0.000 2.409 183 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 183 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 183 V CB 0.000 31.755 31.823 -0.113 0.000 1.184 183 V HN 0.000 nan 8.190 nan 0.000 0.556