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 2d74_1_B DATA FIRST_RESID 3 DATA SEQUENCE IDYYDYEKLL EKAYQELPEN VKHHKSRFEV PGALVTIEGN KTIIENFKDI DATA SEQUENCE ADALNRDPQH LLKFLLREIA TAGTLEGRRV VLQGRFTPYL IANKLKKYIK DATA SEQUENCE EYVICPVCGS PDTKIIKRDR FHFLKCEACG AETPIQH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.944 176.117 -0.288 0.000 1.063 3 I CA 0.000 61.206 61.300 -0.157 0.000 1.566 3 I CB 0.000 37.925 38.000 -0.126 0.000 1.214 4 D N 5.945 126.207 120.400 -0.231 0.000 2.423 4 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 4 D C 0.490 176.614 176.300 -0.292 0.000 1.142 4 D CA 0.240 54.057 54.000 -0.304 0.000 0.884 4 D CB 0.430 41.221 40.800 -0.015 0.000 1.199 4 D HN 0.558 nan 8.370 nan 0.000 0.438 5 Y N -0.234 120.025 120.300 -0.068 0.000 2.639 5 Y HA -0.058 4.492 4.550 -0.000 0.000 0.297 5 Y C 1.171 176.888 175.900 -0.305 0.000 1.151 5 Y CA 0.292 58.264 58.100 -0.213 0.000 1.335 5 Y CB -0.719 37.545 38.460 -0.327 0.000 0.994 5 Y HN 0.404 nan 8.280 nan 0.000 0.548 6 Y N -0.373 120.020 120.300 0.154 0.000 2.466 6 Y HA 0.075 4.625 4.550 0.000 0.000 0.272 6 Y C 0.492 176.451 175.900 0.099 0.000 1.169 6 Y CA -0.342 57.831 58.100 0.123 0.000 1.285 6 Y CB 0.268 38.789 38.460 0.102 0.000 1.078 6 Y HN -0.006 nan 8.280 nan 0.000 0.523 7 D N -0.529 119.967 120.400 0.159 0.000 2.557 7 D HA -0.022 4.618 4.640 -0.000 0.000 0.236 7 D C 1.084 177.450 176.300 0.109 0.000 1.154 7 D CA -0.357 53.717 54.000 0.124 0.000 0.985 7 D CB -0.326 40.513 40.800 0.064 0.000 1.010 7 D HN 0.265 nan 8.370 nan 0.000 0.516 8 Y N 2.805 123.126 120.300 0.034 0.000 2.151 8 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 8 Y C 1.776 177.682 175.900 0.011 0.000 1.166 8 Y CA 1.765 59.873 58.100 0.013 0.000 1.163 8 Y CB 0.257 38.730 38.460 0.022 0.000 0.974 8 Y HN 0.290 nan 8.280 nan 0.000 0.511 9 E N 0.796 121.100 120.200 0.175 0.000 2.021 9 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 9 E C 2.170 178.746 176.600 -0.041 0.000 1.015 9 E CA 1.761 58.212 56.400 0.083 0.000 0.824 9 E CB -0.343 29.431 29.700 0.124 0.000 0.762 9 E HN 0.529 nan 8.360 nan 0.000 0.454 10 K N 0.330 120.716 120.400 -0.024 0.000 2.103 10 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 10 K C 2.367 178.905 176.600 -0.103 0.000 1.048 10 K CA 0.766 57.026 56.287 -0.044 0.000 0.930 10 K CB -0.241 32.239 32.500 -0.032 0.000 0.716 10 K HN 0.131 nan 8.250 nan 0.000 0.444 11 L N 0.584 121.711 121.223 -0.160 0.000 2.191 11 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 11 L C 2.290 178.965 176.870 -0.325 0.000 1.103 11 L CA 0.394 55.099 54.840 -0.225 0.000 0.769 11 L CB -0.207 41.710 42.059 -0.236 0.000 0.908 11 L HN 0.162 nan 8.230 nan 0.000 0.438 12 L N -0.280 120.701 121.223 -0.404 0.000 2.095 12 L HA -0.149 4.191 4.340 -0.000 0.000 0.204 12 L C 2.488 179.260 176.870 -0.163 0.000 1.080 12 L CA 1.595 56.184 54.840 -0.418 0.000 0.759 12 L CB -0.375 41.451 42.059 -0.387 0.000 0.914 12 L HN 0.195 nan 8.230 nan 0.000 0.439 13 E N -0.519 119.673 120.200 -0.013 0.000 2.106 13 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 13 E C 2.053 178.673 176.600 0.034 0.000 0.984 13 E CA 0.856 57.320 56.400 0.106 0.000 0.806 13 E CB -0.008 29.733 29.700 0.069 0.000 0.750 13 E HN 0.352 nan 8.360 nan 0.000 0.458 14 K N -0.058 120.313 120.400 -0.048 0.000 2.362 14 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 14 K C 1.419 177.958 176.600 -0.103 0.000 1.046 14 K CA 0.798 57.049 56.287 -0.060 0.000 0.952 14 K CB 0.056 32.509 32.500 -0.078 0.000 0.753 14 K HN 0.090 nan 8.250 nan 0.000 0.466 15 A N -0.313 122.392 122.820 -0.191 0.000 2.275 15 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 15 A C 0.683 178.050 177.584 -0.361 0.000 1.201 15 A CA 0.175 52.029 52.037 -0.305 0.000 0.843 15 A CB -0.029 18.705 19.000 -0.443 0.000 0.873 15 A HN 0.299 nan 8.150 nan 0.000 0.492 16 Y N -1.842 118.408 120.300 -0.083 0.000 2.526 16 Y HA 0.156 4.706 4.550 0.000 0.000 0.265 16 Y C 2.195 178.048 175.900 -0.079 0.000 1.092 16 Y CA 0.384 58.432 58.100 -0.087 0.000 1.277 16 Y CB 0.131 38.528 38.460 -0.105 0.000 1.228 16 Y HN 0.346 nan 8.280 nan 0.000 0.507 17 Q N 0.878 120.733 119.800 0.092 0.000 2.297 17 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 17 Q C 0.736 176.757 176.000 0.036 0.000 0.962 17 Q CA 1.273 57.111 55.803 0.057 0.000 0.879 17 Q CB 0.216 28.983 28.738 0.048 0.000 0.947 17 Q HN 0.602 nan 8.270 nan 0.000 0.462 18 E N -0.375 119.834 120.200 0.014 0.000 2.385 18 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 18 E C 0.025 176.638 176.600 0.020 0.000 1.013 18 E CA -0.266 56.139 56.400 0.007 0.000 0.866 18 E CB 0.445 30.129 29.700 -0.027 0.000 0.832 18 E HN 0.209 nan 8.360 nan 0.000 0.500 19 L N 3.278 124.518 121.223 0.029 0.000 2.534 19 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 19 L C -2.016 174.882 176.870 0.047 0.000 1.178 19 L CA -1.198 53.670 54.840 0.046 0.000 0.907 19 L CB -0.357 41.757 42.059 0.093 0.000 1.164 19 L HN -0.201 nan 8.230 nan 0.000 0.482 20 P HA -0.090 nan 4.420 nan 0.000 0.272 20 P C 0.757 178.085 177.300 0.047 0.000 1.225 20 P CA 0.059 63.192 63.100 0.055 0.000 0.800 20 P CB 0.707 32.443 31.700 0.061 0.000 0.894 21 E N 1.566 121.794 120.200 0.046 0.000 2.001 21 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 21 E C 1.689 178.315 176.600 0.043 0.000 0.994 21 E CA 1.387 57.817 56.400 0.050 0.000 0.815 21 E CB -1.277 28.442 29.700 0.032 0.000 0.770 21 E HN 0.611 nan 8.360 nan 0.000 0.453 22 N N 1.425 120.136 118.700 0.019 0.000 2.242 22 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 22 N C 1.853 177.389 175.510 0.044 0.000 1.000 22 N CA 2.323 55.369 53.050 -0.006 0.000 0.885 22 N CB -0.422 38.055 38.487 -0.018 0.000 0.988 22 N HN 0.230 nan 8.380 nan 0.000 0.444 23 V N -1.071 118.880 119.914 0.061 0.000 3.048 23 V HA 0.078 4.198 4.120 -0.000 0.000 0.241 23 V C 2.417 178.531 176.094 0.033 0.000 1.129 23 V CA 0.639 62.986 62.300 0.078 0.000 1.128 23 V CB -0.378 31.494 31.823 0.083 0.000 0.849 23 V HN 0.120 nan 8.190 nan 0.000 0.475 24 K N -0.410 119.992 120.400 0.004 0.000 1.978 24 K HA -0.137 4.183 4.320 -0.000 0.000 0.214 24 K C 0.883 177.333 176.600 -0.250 0.000 1.049 24 K CA 1.667 57.887 56.287 -0.112 0.000 0.939 24 K CB -0.211 32.230 32.500 -0.099 0.000 0.721 24 K HN 0.615 nan 8.250 nan 0.000 0.441 25 H N -1.687 117.400 119.070 0.030 0.000 2.693 25 H HA 0.120 4.676 4.556 -0.000 0.000 0.348 25 H C 1.355 176.732 175.328 0.082 0.000 1.222 25 H CA -0.269 55.802 56.048 0.038 0.000 1.270 25 H CB 1.103 31.021 29.762 0.260 0.000 1.798 25 H HN 0.245 nan 8.280 nan 0.000 0.592 26 H N 0.441 119.631 119.070 0.199 0.000 2.203 26 H HA -0.240 4.316 4.556 -0.000 0.000 0.252 26 H C 0.761 176.130 175.328 0.069 0.000 1.130 26 H CA 2.018 58.122 56.048 0.093 0.000 1.320 26 H CB -0.510 29.272 29.762 0.033 0.000 1.594 26 H HN 0.309 nan 8.280 nan 0.000 0.653 27 K N 2.330 122.852 120.400 0.204 0.000 2.315 27 K HA 0.220 4.540 4.320 -0.000 0.000 0.291 27 K C -0.760 175.854 176.600 0.024 0.000 1.074 27 K CA 0.253 56.583 56.287 0.071 0.000 0.936 27 K CB 0.786 33.293 32.500 0.011 0.000 1.049 27 K HN 0.133 nan 8.250 nan 0.000 0.471 28 S N 4.428 120.112 115.700 -0.025 0.000 2.532 28 S HA 0.189 4.659 4.470 -0.000 0.000 0.318 28 S C -0.108 174.093 174.600 -0.664 0.000 1.083 28 S CA -0.814 57.318 58.200 -0.113 0.000 1.131 28 S CB 0.818 64.145 63.200 0.211 0.000 0.973 28 S HN 0.624 nan 8.310 nan 0.000 0.468 29 R N 2.435 122.645 120.500 -0.483 0.000 2.543 29 R HA 0.171 4.511 4.340 -0.000 0.000 0.277 29 R C -0.544 175.425 176.300 -0.551 0.000 1.074 29 R CA 0.200 55.917 56.100 -0.638 0.000 1.076 29 R CB 0.147 30.283 30.300 -0.273 0.000 0.993 29 R HN 0.589 nan 8.270 nan 0.000 0.459 30 F N 1.343 121.304 119.950 0.019 0.000 2.831 30 F HA 0.272 4.799 4.527 -0.000 0.000 0.334 30 F C 0.771 176.582 175.800 0.019 0.000 1.071 30 F CA -0.606 57.406 58.000 0.020 0.000 1.172 30 F CB -0.065 38.946 39.000 0.018 0.000 1.054 30 F HN 0.555 nan 8.300 nan 0.000 0.572 31 E N 2.414 122.769 120.200 0.258 0.000 2.485 31 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 31 E C 0.320 176.973 176.600 0.089 0.000 1.098 31 E CA 0.157 56.659 56.400 0.169 0.000 0.878 31 E CB -0.230 29.558 29.700 0.147 0.000 0.939 31 E HN 0.359 nan 8.360 nan 0.000 0.503 32 V N 0.813 120.772 119.914 0.074 0.000 2.405 32 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 32 V C -1.998 174.132 176.094 0.059 0.000 1.048 32 V CA -1.862 60.469 62.300 0.051 0.000 0.966 32 V CB -0.002 31.848 31.823 0.044 0.000 1.015 32 V HN -0.040 nan 8.190 nan 0.000 0.477 33 P HA 0.404 nan 4.420 nan 0.000 0.290 33 P C 0.501 177.831 177.300 0.051 0.000 1.276 33 P CA 0.181 63.311 63.100 0.049 0.000 0.808 33 P CB 1.651 33.376 31.700 0.041 0.000 0.966 34 G N 1.996 110.829 108.800 0.056 0.000 2.699 34 G HA2 0.349 4.309 3.960 -0.000 0.000 0.246 34 G HA3 0.349 4.309 3.960 -0.000 0.000 0.246 34 G C 0.007 174.942 174.900 0.058 0.000 1.219 34 G CA -0.246 44.891 45.100 0.063 0.000 0.866 34 G HN 0.725 nan 8.290 nan 0.000 0.572 35 A N -0.232 122.626 122.820 0.063 0.000 2.540 35 A HA 0.413 4.733 4.320 -0.000 0.000 0.239 35 A C 0.124 177.727 177.584 0.031 0.000 1.061 35 A CA -0.009 52.061 52.037 0.055 0.000 0.758 35 A CB 0.148 19.180 19.000 0.054 0.000 0.991 35 A HN 1.160 nan 8.150 nan 0.000 0.502 36 L N 4.206 125.448 121.223 0.032 0.000 2.342 36 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 36 L C -1.393 175.483 176.870 0.010 0.000 0.997 36 L CA -0.596 54.254 54.840 0.016 0.000 0.838 36 L CB 1.323 43.397 42.059 0.026 0.000 1.224 36 L HN 0.432 nan 8.230 nan 0.000 0.416 37 V N 2.972 122.879 119.914 -0.013 0.000 2.628 37 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 37 V C -0.103 175.980 176.094 -0.018 0.000 1.045 37 V CA -0.403 61.889 62.300 -0.013 0.000 0.905 37 V CB 2.071 33.880 31.823 -0.023 0.000 0.997 37 V HN 0.777 nan 8.190 nan 0.000 0.436 38 T N 5.287 119.836 114.554 -0.009 0.000 2.906 38 T HA 0.543 4.893 4.350 -0.000 0.000 0.302 38 T C -0.336 174.358 174.700 -0.010 0.000 1.002 38 T CA -0.101 61.991 62.100 -0.012 0.000 0.988 38 T CB 0.656 69.519 68.868 -0.009 0.000 0.972 38 T HN 0.426 nan 8.240 nan 0.000 0.447 39 I N 3.267 123.827 120.570 -0.017 0.000 2.282 39 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 39 I C 0.467 176.569 176.117 -0.025 0.000 1.090 39 I CA -0.469 60.819 61.300 -0.021 0.000 1.231 39 I CB 0.633 38.612 38.000 -0.035 0.000 1.434 39 I HN 0.526 nan 8.210 nan 0.000 0.487 40 E N 4.923 125.111 120.200 -0.021 0.000 2.175 40 E HA 0.520 4.870 4.350 -0.000 0.000 0.278 40 E C 0.865 177.450 176.600 -0.025 0.000 0.969 40 E CA 0.264 56.652 56.400 -0.021 0.000 0.796 40 E CB 1.275 30.966 29.700 -0.016 0.000 1.104 40 E HN 0.693 nan 8.360 nan 0.000 0.395 41 G N 4.704 113.488 108.800 -0.026 0.000 2.660 41 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.321 41 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.321 41 G C 0.312 175.189 174.900 -0.039 0.000 1.246 41 G CA 0.703 45.786 45.100 -0.028 0.000 1.000 41 G HN 0.719 nan 8.290 nan 0.000 0.550 42 N N 1.177 119.853 118.700 -0.040 0.000 2.458 42 N HA 0.377 5.117 4.740 -0.000 0.000 0.274 42 N C -0.211 175.267 175.510 -0.053 0.000 1.242 42 N CA 0.313 53.329 53.050 -0.056 0.000 0.904 42 N CB 0.568 39.022 38.487 -0.055 0.000 1.206 42 N HN 0.724 nan 8.380 nan 0.000 0.510 43 K N -0.492 119.885 120.400 -0.037 0.000 2.464 43 K HA 0.423 4.743 4.320 -0.000 0.000 0.253 43 K C -1.289 175.312 176.600 0.002 0.000 0.933 43 K CA -0.548 55.732 56.287 -0.012 0.000 0.801 43 K CB 1.658 34.155 32.500 -0.006 0.000 1.271 43 K HN -0.234 nan 8.250 nan 0.000 0.430 44 T N 3.749 118.335 114.554 0.052 0.000 2.867 44 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 44 T C -0.527 174.194 174.700 0.036 0.000 1.000 44 T CA -0.698 61.447 62.100 0.076 0.000 1.042 44 T CB 0.643 69.652 68.868 0.234 0.000 0.973 44 T HN 0.631 nan 8.240 nan 0.000 0.465 45 I N 4.086 124.660 120.570 0.008 0.000 2.548 45 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 45 I C -1.144 174.961 176.117 -0.021 0.000 1.103 45 I CA -1.262 60.025 61.300 -0.023 0.000 1.049 45 I CB 1.098 39.085 38.000 -0.021 0.000 1.232 45 I HN 0.713 nan 8.210 nan 0.000 0.429 46 I N 6.399 126.942 120.570 -0.045 0.000 2.330 46 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 46 I C 0.089 176.216 176.117 0.016 0.000 1.025 46 I CA -0.220 61.076 61.300 -0.006 0.000 1.197 46 I CB 1.405 39.406 38.000 0.002 0.000 1.358 46 I HN 0.762 nan 8.210 nan 0.000 0.467 47 E N 3.579 123.801 120.200 0.035 0.000 2.444 47 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 47 E C 0.261 176.909 176.600 0.079 0.000 1.041 47 E CA -0.131 56.299 56.400 0.049 0.000 0.883 47 E CB 0.025 29.741 29.700 0.027 0.000 1.024 47 E HN 0.686 nan 8.360 nan 0.000 0.470 48 N N 0.131 118.892 118.700 0.102 0.000 2.205 48 N HA 0.018 4.758 4.740 -0.000 0.000 0.201 48 N C 0.651 176.242 175.510 0.135 0.000 1.128 48 N CA -0.436 52.669 53.050 0.093 0.000 0.867 48 N CB -0.153 38.375 38.487 0.068 0.000 0.996 48 N HN 0.078 nan 8.380 nan 0.000 0.503 49 F N 2.851 122.795 119.950 -0.011 0.000 2.039 49 F HA -0.391 4.136 4.527 -0.000 0.000 0.296 49 F C 2.249 178.039 175.800 -0.016 0.000 1.119 49 F CA 2.606 60.593 58.000 -0.021 0.000 1.211 49 F CB -0.619 38.365 39.000 -0.027 0.000 0.956 49 F HN 0.214 nan 8.300 nan 0.000 0.496 50 K N -0.368 120.056 120.400 0.041 0.000 2.089 50 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 50 K C 1.678 178.221 176.600 -0.095 0.000 1.048 50 K CA 2.192 58.437 56.287 -0.070 0.000 0.926 50 K CB -0.811 31.697 32.500 0.013 0.000 0.714 50 K HN 0.250 nan 8.250 nan 0.000 0.448 51 D N 0.743 121.119 120.400 -0.039 0.000 2.104 51 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 51 D C 1.903 178.166 176.300 -0.062 0.000 0.994 51 D CA 1.310 55.292 54.000 -0.030 0.000 0.830 51 D CB -0.225 40.578 40.800 0.005 0.000 0.959 51 D HN 0.213 nan 8.370 nan 0.000 0.452 52 I N 1.392 121.907 120.570 -0.093 0.000 2.099 52 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 52 I C 2.456 178.469 176.117 -0.173 0.000 1.066 52 I CA 1.340 62.572 61.300 -0.115 0.000 1.324 52 I CB -0.843 37.082 38.000 -0.125 0.000 1.037 52 I HN -0.061 nan 8.210 nan 0.000 0.401 53 A N -0.112 122.510 122.820 -0.330 0.000 1.883 53 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 53 A C 1.978 179.476 177.584 -0.143 0.000 1.186 53 A CA 2.403 54.265 52.037 -0.291 0.000 0.624 53 A CB -1.032 17.699 19.000 -0.449 0.000 0.822 53 A HN 0.438 nan 8.150 nan 0.000 0.444 54 D N -0.789 119.538 120.400 -0.122 0.000 2.348 54 D HA 0.186 4.826 4.640 -0.000 0.000 0.216 54 D C 1.808 178.084 176.300 -0.040 0.000 0.970 54 D CA 0.988 54.949 54.000 -0.065 0.000 0.889 54 D CB 0.008 40.779 40.800 -0.048 0.000 0.912 54 D HN 0.456 nan 8.370 nan 0.000 0.524 55 A N -0.492 122.303 122.820 -0.042 0.000 2.044 55 A HA 0.135 4.455 4.320 -0.000 0.000 0.213 55 A C 1.817 179.389 177.584 -0.020 0.000 1.169 55 A CA 0.207 52.233 52.037 -0.017 0.000 0.724 55 A CB -0.099 18.898 19.000 -0.006 0.000 0.840 55 A HN 0.190 nan 8.150 nan 0.000 0.463 56 L N -0.902 120.306 121.223 -0.023 0.000 2.558 56 L HA 0.102 4.441 4.340 -0.000 0.000 0.225 56 L C 0.927 177.791 176.870 -0.010 0.000 1.128 56 L CA 0.483 55.322 54.840 -0.003 0.000 0.868 56 L CB -0.315 41.772 42.059 0.046 0.000 1.006 56 L HN 0.548 nan 8.230 nan 0.000 0.454 57 N N 0.339 119.024 118.700 -0.024 0.000 2.735 57 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 57 N C 0.000 175.495 175.510 -0.026 0.000 1.083 57 N CA 0.378 53.411 53.050 -0.028 0.000 0.703 57 N CB -0.390 38.080 38.487 -0.030 0.000 1.005 57 N HN 0.146 nan 8.380 nan 0.000 0.550 58 R N 0.156 120.649 120.500 -0.012 0.000 2.875 58 R HA 0.522 4.862 4.340 -0.000 0.000 0.251 58 R C -0.380 175.912 176.300 -0.014 0.000 1.123 58 R CA -0.686 55.417 56.100 0.006 0.000 1.064 58 R CB 0.533 30.919 30.300 0.143 0.000 1.205 58 R HN 0.211 nan 8.270 nan 0.000 0.503 59 D N 0.540 120.942 120.400 0.004 0.000 2.371 59 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 59 D C -1.553 174.745 176.300 -0.003 0.000 1.218 59 D CA -0.829 53.180 54.000 0.016 0.000 0.945 59 D CB 0.247 41.082 40.800 0.058 0.000 1.137 59 D HN 0.225 nan 8.370 nan 0.000 0.464 60 P HA -0.027 nan 4.420 nan 0.000 0.216 60 P C 0.856 178.230 177.300 0.124 0.000 1.156 60 P CA 0.955 64.047 63.100 -0.012 0.000 0.855 60 P CB 0.252 31.982 31.700 0.051 0.000 0.786 61 Q N -1.724 118.157 119.800 0.135 0.000 2.451 61 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 61 Q C 1.868 177.947 176.000 0.132 0.000 0.947 61 Q CA 0.387 56.275 55.803 0.142 0.000 0.937 61 Q CB -0.389 28.413 28.738 0.106 0.000 1.025 61 Q HN 0.463 nan 8.270 nan 0.000 0.511 62 H N -0.086 119.011 119.070 0.045 0.000 2.529 62 H HA 0.041 4.597 4.556 -0.000 0.000 0.277 62 H C 1.599 176.934 175.328 0.011 0.000 0.999 62 H CA 0.538 56.612 56.048 0.044 0.000 1.256 62 H CB 0.504 30.299 29.762 0.056 0.000 1.402 62 H HN 0.260 nan 8.280 nan 0.000 0.566 63 L N -0.073 121.134 121.223 -0.027 0.000 2.286 63 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 63 L C 2.292 179.217 176.870 0.091 0.000 1.068 63 L CA 0.111 54.838 54.840 -0.188 0.000 0.811 63 L CB -0.126 41.716 42.059 -0.361 0.000 0.989 63 L HN 0.153 nan 8.230 nan 0.000 0.467 64 L N 0.396 121.772 121.223 0.254 0.000 2.089 64 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 64 L C 2.375 179.231 176.870 -0.023 0.000 1.079 64 L CA 1.901 56.779 54.840 0.064 0.000 0.758 64 L CB -0.934 41.139 42.059 0.024 0.000 0.891 64 L HN 0.295 nan 8.230 nan 0.000 0.433 65 K N -1.095 119.296 120.400 -0.014 0.000 1.991 65 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 65 K C 2.054 178.628 176.600 -0.043 0.000 1.045 65 K CA 1.362 57.623 56.287 -0.044 0.000 0.937 65 K CB -0.696 31.772 32.500 -0.054 0.000 0.720 65 K HN 0.286 nan 8.250 nan 0.000 0.438 66 F N 2.480 122.327 119.950 -0.173 0.000 2.225 66 F HA -0.224 4.303 4.527 -0.000 0.000 0.302 66 F C 1.762 177.535 175.800 -0.045 0.000 1.068 66 F CA 1.161 59.109 58.000 -0.088 0.000 1.327 66 F CB -0.176 38.811 39.000 -0.023 0.000 1.043 66 F HN -0.064 nan 8.300 nan 0.000 0.506 67 L N -0.341 120.775 121.223 -0.178 0.000 2.013 67 L HA -0.166 4.174 4.340 -0.000 0.000 0.204 67 L C 2.345 179.045 176.870 -0.284 0.000 1.081 67 L CA 1.142 55.820 54.840 -0.270 0.000 0.751 67 L CB -0.886 41.080 42.059 -0.154 0.000 0.901 67 L HN 0.064 nan 8.230 nan 0.000 0.440 68 L N -0.114 120.987 121.223 -0.204 0.000 2.556 68 L HA -0.223 4.117 4.340 -0.000 0.000 0.230 68 L C 2.581 179.357 176.870 -0.156 0.000 1.163 68 L CA 0.875 55.611 54.840 -0.173 0.000 0.819 68 L CB -0.685 41.303 42.059 -0.118 0.000 0.939 68 L HN 0.332 nan 8.230 nan 0.000 0.452 69 R N 0.196 120.582 120.500 -0.190 0.000 2.055 69 R HA -0.057 4.283 4.340 -0.000 0.000 0.221 69 R C 2.015 178.196 176.300 -0.198 0.000 1.154 69 R CA 0.615 56.619 56.100 -0.159 0.000 0.975 69 R CB 0.040 30.258 30.300 -0.138 0.000 0.869 69 R HN 0.194 nan 8.270 nan 0.000 0.437 70 E N 0.403 120.400 120.200 -0.339 0.000 2.268 70 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 70 E C 0.558 177.029 176.600 -0.216 0.000 0.995 70 E CA 0.729 56.944 56.400 -0.310 0.000 0.836 70 E CB 0.215 29.613 29.700 -0.504 0.000 0.763 70 E HN 0.400 nan 8.360 nan 0.000 0.491 71 I N -0.536 119.890 120.570 -0.240 0.000 2.910 71 I HA 0.349 4.518 4.170 -0.000 0.000 0.310 71 I C -0.472 175.555 176.117 -0.150 0.000 1.043 71 I CA -0.926 60.239 61.300 -0.226 0.000 1.053 71 I CB 2.073 39.822 38.000 -0.418 0.000 1.242 71 I HN -0.259 nan 8.210 nan 0.000 0.452 72 A N 3.027 125.804 122.820 -0.073 0.000 2.842 72 A HA 0.725 5.045 4.320 -0.000 0.000 0.339 72 A C -0.521 177.087 177.584 0.039 0.000 1.177 72 A CA -0.281 51.745 52.037 -0.019 0.000 0.797 72 A CB 0.017 19.024 19.000 0.011 0.000 1.094 72 A HN 0.717 nan 8.150 nan 0.000 0.474 73 T N -0.937 113.614 114.554 -0.006 0.000 2.671 73 T HA 0.843 5.193 4.350 -0.000 0.000 0.300 73 T C -0.456 174.236 174.700 -0.015 0.000 1.238 73 T CA -0.178 61.953 62.100 0.052 0.000 1.020 73 T CB 1.616 70.560 68.868 0.126 0.000 1.503 73 T HN 1.442 nan 8.240 nan 0.000 0.497 74 A N -0.309 122.510 122.820 -0.002 0.000 2.393 74 A HA 0.943 5.263 4.320 -0.000 0.000 0.306 74 A C -0.138 177.422 177.584 -0.040 0.000 1.050 74 A CA -0.393 51.627 52.037 -0.029 0.000 0.724 74 A CB 1.476 20.467 19.000 -0.015 0.000 1.248 74 A HN 1.373 nan 8.150 nan 0.000 0.424 75 G N -0.273 108.485 108.800 -0.071 0.000 2.642 75 G HA2 0.722 4.682 3.960 -0.000 0.000 0.293 75 G HA3 0.722 4.682 3.960 -0.000 0.000 0.293 75 G C -0.589 174.258 174.900 -0.088 0.000 1.341 75 G CA 0.097 45.142 45.100 -0.092 0.000 0.916 75 G HN 1.313 nan 8.290 nan 0.000 0.474 76 T N -1.045 113.456 114.554 -0.088 0.000 2.916 76 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 76 T C -0.451 174.198 174.700 -0.085 0.000 1.055 76 T CA -0.698 61.364 62.100 -0.065 0.000 1.009 76 T CB 1.376 70.221 68.868 -0.037 0.000 1.118 76 T HN 1.091 nan 8.240 nan 0.000 0.497 77 L N 0.458 121.654 121.223 -0.045 0.000 2.352 77 L HA 1.042 5.381 4.340 -0.000 0.000 0.269 77 L C -0.279 176.595 176.870 0.007 0.000 1.034 77 L CA -1.138 53.688 54.840 -0.022 0.000 0.806 77 L CB 0.262 42.359 42.059 0.064 0.000 1.244 77 L HN 0.935 nan 8.230 nan 0.000 0.447 78 E N -0.356 119.858 120.200 0.024 0.000 2.388 78 E HA 0.525 4.875 4.350 -0.000 0.000 0.281 78 E C -0.044 176.579 176.600 0.039 0.000 1.046 78 E CA 0.121 56.536 56.400 0.025 0.000 0.825 78 E CB 1.389 31.093 29.700 0.007 0.000 1.243 78 E HN 1.146 nan 8.360 nan 0.000 0.438 79 G N 4.034 112.854 108.800 0.035 0.000 2.044 79 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.247 79 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.247 79 G C -0.009 174.920 174.900 0.049 0.000 0.755 79 G CA 1.311 46.433 45.100 0.036 0.000 1.021 79 G HN 0.593 nan 8.290 nan 0.000 0.384 80 R N -2.074 118.470 120.500 0.074 0.000 3.776 80 R HA -0.220 4.120 4.340 -0.000 0.000 0.312 80 R C 0.747 177.124 176.300 0.129 0.000 1.181 80 R CA 1.951 58.113 56.100 0.102 0.000 0.836 80 R CB -2.578 27.761 30.300 0.065 0.000 1.324 80 R HN 1.079 nan 8.270 nan 0.000 0.501 81 R N -1.477 119.086 120.500 0.104 0.000 2.885 81 R HA 0.782 5.122 4.340 -0.000 0.000 0.260 81 R C -1.204 175.071 176.300 -0.043 0.000 1.107 81 R CA -0.958 55.176 56.100 0.056 0.000 0.978 81 R CB 1.859 32.170 30.300 0.019 0.000 1.227 81 R HN -0.078 nan 8.270 nan 0.000 0.473 82 V N 0.918 120.747 119.914 -0.142 0.000 2.817 82 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 82 V C -1.083 174.905 176.094 -0.177 0.000 1.151 82 V CA -0.844 61.292 62.300 -0.274 0.000 0.929 82 V CB 2.294 33.713 31.823 -0.674 0.000 1.030 82 V HN 0.566 nan 8.190 nan 0.000 0.427 83 V N 6.133 125.965 119.914 -0.136 0.000 2.350 83 V HA 0.474 4.594 4.120 -0.000 0.000 0.276 83 V C -0.455 175.595 176.094 -0.073 0.000 1.028 83 V CA -0.373 61.880 62.300 -0.079 0.000 0.860 83 V CB 1.469 33.263 31.823 -0.050 0.000 0.990 83 V HN 0.574 nan 8.190 nan 0.000 0.453 84 L N 4.554 125.761 121.223 -0.028 0.000 2.322 84 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 84 L C 1.156 178.084 176.870 0.096 0.000 1.036 84 L CA 0.426 55.283 54.840 0.029 0.000 0.807 84 L CB 1.696 43.800 42.059 0.075 0.000 1.226 84 L HN 0.546 nan 8.230 nan 0.000 0.433 85 Q N 1.219 121.087 119.800 0.113 0.000 2.472 85 Q HA 0.110 4.450 4.340 -0.000 0.000 0.208 85 Q C 0.490 176.531 176.000 0.068 0.000 0.958 85 Q CA 0.619 56.471 55.803 0.082 0.000 0.932 85 Q CB 0.629 29.400 28.738 0.055 0.000 1.007 85 Q HN 0.914 nan 8.270 nan 0.000 0.508 86 G N -0.481 108.391 108.800 0.121 0.000 3.257 86 G HA2 0.476 4.436 3.960 -0.000 0.000 0.205 86 G HA3 0.476 4.436 3.960 -0.000 0.000 0.205 86 G C -0.749 173.895 174.900 -0.427 0.000 1.234 86 G CA -0.634 44.347 45.100 -0.200 0.000 0.918 86 G HN -0.060 nan 8.290 nan 0.000 0.602 87 R N -0.379 119.641 120.500 -0.800 0.000 2.387 87 R HA 0.538 4.878 4.340 -0.000 0.000 0.314 87 R C -1.767 173.915 176.300 -1.030 0.000 0.958 87 R CA -0.297 55.434 56.100 -0.614 0.000 0.846 87 R CB 1.415 31.503 30.300 -0.353 0.000 1.147 87 R HN 0.304 nan 8.270 nan 0.000 0.447 88 F N 0.328 120.258 119.950 -0.034 0.000 2.585 88 F HA 0.129 4.656 4.527 -0.000 0.000 0.319 88 F C 0.699 176.475 175.800 -0.039 0.000 1.165 88 F CA -0.890 57.092 58.000 -0.030 0.000 0.949 88 F CB 1.851 40.831 39.000 -0.033 0.000 1.218 88 F HN 0.419 nan 8.300 nan 0.000 0.453 89 T N 0.170 114.792 114.554 0.114 0.000 2.903 89 T HA 0.148 4.498 4.350 -0.000 0.000 0.314 89 T C -1.974 172.723 174.700 -0.005 0.000 1.078 89 T CA -1.177 60.936 62.100 0.021 0.000 1.114 89 T CB 1.119 70.009 68.868 0.036 0.000 0.987 89 T HN 0.311 nan 8.240 nan 0.000 0.548 90 P HA -0.083 nan 4.420 nan 0.000 0.217 90 P C 0.698 177.934 177.300 -0.107 0.000 1.148 90 P CA 1.091 64.077 63.100 -0.190 0.000 0.828 90 P CB -0.136 31.343 31.700 -0.369 0.000 0.783 91 Y N -1.525 118.807 120.300 0.053 0.000 2.395 91 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 91 Y C 2.259 178.191 175.900 0.054 0.000 1.123 91 Y CA 0.022 58.150 58.100 0.047 0.000 1.227 91 Y CB -1.387 37.096 38.460 0.037 0.000 1.012 91 Y HN -0.089 nan 8.280 nan 0.000 0.552 92 L N -0.497 120.843 121.223 0.194 0.000 2.027 92 L HA -0.181 4.158 4.340 -0.000 0.000 0.206 92 L C 2.055 178.980 176.870 0.092 0.000 1.074 92 L CA 1.521 56.448 54.840 0.146 0.000 0.745 92 L CB -0.326 41.840 42.059 0.179 0.000 0.898 92 L HN 0.141 nan 8.230 nan 0.000 0.433 93 I N -0.201 120.412 120.570 0.072 0.000 2.252 93 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 93 I C 2.711 178.879 176.117 0.084 0.000 1.102 93 I CA 0.977 62.297 61.300 0.034 0.000 1.385 93 I CB -0.475 37.534 38.000 0.015 0.000 1.064 93 I HN 0.317 nan 8.210 nan 0.000 0.414 94 A N 0.953 123.842 122.820 0.115 0.000 1.978 94 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 94 A C 1.988 179.657 177.584 0.141 0.000 1.170 94 A CA 2.418 54.540 52.037 0.143 0.000 0.636 94 A CB -0.898 18.230 19.000 0.214 0.000 0.810 94 A HN 0.548 nan 8.150 nan 0.000 0.448 95 N N -0.757 118.025 118.700 0.136 0.000 2.354 95 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 95 N C 1.580 177.173 175.510 0.138 0.000 1.021 95 N CA 1.247 54.369 53.050 0.120 0.000 0.887 95 N CB -0.022 38.526 38.487 0.102 0.000 0.974 95 N HN 0.285 nan 8.380 nan 0.000 0.437 96 K N 0.363 120.848 120.400 0.142 0.000 2.098 96 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 96 K C 1.931 178.764 176.600 0.389 0.000 1.051 96 K CA 0.468 56.884 56.287 0.216 0.000 0.957 96 K CB -0.386 32.157 32.500 0.072 0.000 0.738 96 K HN 0.287 nan 8.250 nan 0.000 0.447 97 L N 1.694 123.073 121.223 0.260 0.000 2.131 97 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 97 L C 2.699 179.702 176.870 0.222 0.000 1.092 97 L CA 1.188 56.169 54.840 0.235 0.000 0.759 97 L CB -0.558 41.588 42.059 0.144 0.000 0.903 97 L HN 0.200 nan 8.230 nan 0.000 0.435 98 K N 1.230 121.740 120.400 0.184 0.000 2.097 98 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 98 K C 1.966 178.648 176.600 0.137 0.000 1.049 98 K CA 1.460 57.830 56.287 0.138 0.000 0.933 98 K CB 0.068 32.637 32.500 0.114 0.000 0.717 98 K HN 0.337 nan 8.250 nan 0.000 0.442 99 K N -0.511 120.013 120.400 0.208 0.000 2.062 99 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 99 K C 2.201 178.834 176.600 0.054 0.000 1.051 99 K CA 1.240 57.644 56.287 0.196 0.000 0.941 99 K CB -0.390 32.336 32.500 0.377 0.000 0.719 99 K HN 0.153 nan 8.250 nan 0.000 0.440 100 Y N 2.340 122.528 120.300 -0.187 0.000 2.081 100 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 100 Y C 1.950 177.730 175.900 -0.201 0.000 1.163 100 Y CA 1.485 59.229 58.100 -0.594 0.000 1.135 100 Y CB -0.255 37.879 38.460 -0.543 0.000 0.970 100 Y HN -0.058 nan 8.280 nan 0.000 0.498 101 I N 0.237 120.830 120.570 0.038 0.000 2.335 101 I HA -0.341 3.829 4.170 -0.000 0.000 0.251 101 I C 2.463 178.521 176.117 -0.100 0.000 1.129 101 I CA 1.920 63.210 61.300 -0.016 0.000 1.402 101 I CB -0.511 37.519 38.000 0.049 0.000 1.069 101 I HN 0.249 nan 8.210 nan 0.000 0.424 102 K N 1.559 121.903 120.400 -0.094 0.000 2.062 102 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 102 K C 1.677 178.155 176.600 -0.203 0.000 1.051 102 K CA 1.467 57.689 56.287 -0.109 0.000 0.941 102 K CB 0.150 32.615 32.500 -0.058 0.000 0.719 102 K HN 0.478 nan 8.250 nan 0.000 0.440 103 E N -1.817 118.188 120.200 -0.325 0.000 2.498 103 E HA -0.010 4.339 4.350 -0.000 0.000 0.203 103 E C 0.165 176.332 176.600 -0.721 0.000 1.013 103 E CA 0.005 56.099 56.400 -0.509 0.000 0.927 103 E CB 0.375 29.697 29.700 -0.629 0.000 1.012 103 E HN 0.303 nan 8.360 nan 0.000 0.482 104 Y N -0.653 119.337 120.300 -0.517 0.000 2.610 104 Y HA 0.260 4.810 4.550 -0.000 0.000 0.254 104 Y C 1.195 176.813 175.900 -0.470 0.000 1.110 104 Y CA -0.184 57.567 58.100 -0.581 0.000 1.238 104 Y CB 1.780 39.580 38.460 -1.101 0.000 1.322 104 Y HN -0.064 nan 8.280 nan 0.000 0.547 105 V N -0.176 119.596 119.914 -0.235 0.000 3.411 105 V HA 0.283 4.403 4.120 -0.000 0.000 0.287 105 V C 0.032 176.059 176.094 -0.111 0.000 1.543 105 V CA 0.221 62.435 62.300 -0.143 0.000 1.028 105 V CB 0.932 32.700 31.823 -0.092 0.000 0.840 105 V HN -0.019 nan 8.190 nan 0.000 0.435 106 I N -0.253 120.244 120.570 -0.122 0.000 2.689 106 I HA 0.373 4.543 4.170 -0.000 0.000 0.299 106 I C -0.637 175.420 176.117 -0.101 0.000 1.059 106 I CA -0.601 60.640 61.300 -0.097 0.000 1.055 106 I CB 2.382 40.335 38.000 -0.079 0.000 1.243 106 I HN 0.040 nan 8.210 nan 0.000 0.425 107 C N 7.699 126.948 119.300 -0.084 0.000 2.373 107 C HA 0.323 4.783 4.460 -0.000 0.000 0.354 107 C C -0.783 174.159 174.990 -0.079 0.000 1.249 107 C CA -1.458 57.511 59.018 -0.081 0.000 1.784 107 C CB 0.113 27.813 27.740 -0.067 0.000 2.408 107 C HN 0.580 nan 8.230 nan 0.000 0.542 108 P HA -0.066 nan 4.420 nan 0.000 0.237 108 P C 1.013 178.269 177.300 -0.072 0.000 1.178 108 P CA 1.219 64.272 63.100 -0.079 0.000 0.766 108 P CB 0.002 31.651 31.700 -0.084 0.000 0.876 109 V N -1.263 118.610 119.914 -0.069 0.000 2.490 109 V HA 0.093 4.213 4.120 -0.000 0.000 0.238 109 V C 1.540 177.593 176.094 -0.068 0.000 1.056 109 V CA 0.910 63.173 62.300 -0.063 0.000 1.075 109 V CB -1.344 30.448 31.823 -0.052 0.000 0.746 109 V HN 0.290 nan 8.190 nan 0.000 0.479 110 C N 2.100 121.361 119.300 -0.065 0.000 2.321 110 C HA 0.857 5.317 4.460 -0.000 0.000 0.323 110 C C 0.827 175.776 174.990 -0.067 0.000 1.191 110 C CA -0.661 58.317 59.018 -0.067 0.000 1.455 110 C CB -0.473 27.235 27.740 -0.053 0.000 2.083 110 C HN 0.691 nan 8.230 nan 0.000 0.442 111 G N 3.827 112.582 108.800 -0.076 0.000 2.192 111 G HA2 0.437 4.397 3.960 -0.000 0.000 0.258 111 G HA3 0.437 4.397 3.960 -0.000 0.000 0.258 111 G C -0.039 174.827 174.900 -0.057 0.000 1.185 111 G CA 0.257 45.319 45.100 -0.064 0.000 0.976 111 G HN 1.155 nan 8.290 nan 0.000 0.446 112 S N 3.708 119.370 115.700 -0.062 0.000 2.626 112 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 112 S C -2.214 172.341 174.600 -0.076 0.000 1.175 112 S CA -0.679 57.481 58.200 -0.067 0.000 0.982 112 S CB 2.745 65.911 63.200 -0.057 0.000 1.093 112 S HN 0.327 nan 8.310 nan 0.000 0.472 113 P HA -0.040 nan 4.420 nan 0.000 0.228 113 P C 0.376 177.629 177.300 -0.078 0.000 1.151 113 P CA 0.782 63.825 63.100 -0.095 0.000 0.770 113 P CB 0.068 31.686 31.700 -0.137 0.000 0.786 114 D N -1.163 119.195 120.400 -0.070 0.000 2.324 114 D HA -0.026 4.614 4.640 -0.000 0.000 0.235 114 D C 0.968 177.237 176.300 -0.053 0.000 1.095 114 D CA 0.620 54.587 54.000 -0.056 0.000 0.871 114 D CB -0.239 40.533 40.800 -0.047 0.000 0.906 114 D HN 0.229 nan 8.370 nan 0.000 0.522 115 T N -0.462 114.056 114.554 -0.061 0.000 2.813 115 T HA 0.229 4.579 4.350 -0.000 0.000 0.297 115 T C -0.040 174.624 174.700 -0.061 0.000 1.036 115 T CA -0.280 61.783 62.100 -0.061 0.000 1.044 115 T CB 1.953 70.776 68.868 -0.075 0.000 0.993 115 T HN -0.021 nan 8.240 nan 0.000 0.535 116 K N 2.284 122.649 120.400 -0.059 0.000 2.551 116 K HA 0.498 4.818 4.320 -0.000 0.000 0.269 116 K C -1.066 175.489 176.600 -0.076 0.000 0.949 116 K CA -1.108 55.139 56.287 -0.067 0.000 0.849 116 K CB 1.968 34.435 32.500 -0.054 0.000 1.411 116 K HN 0.784 nan 8.250 nan 0.000 0.432 117 I N 4.908 125.411 120.570 -0.111 0.000 2.396 117 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 117 I C -0.755 175.289 176.117 -0.121 0.000 1.056 117 I CA -0.452 60.765 61.300 -0.138 0.000 1.365 117 I CB 0.347 38.197 38.000 -0.250 0.000 1.407 117 I HN 0.554 nan 8.210 nan 0.000 0.509 118 I N 7.532 128.051 120.570 -0.084 0.000 2.910 118 I HA 0.485 4.655 4.170 -0.000 0.000 0.310 118 I C -0.966 175.104 176.117 -0.078 0.000 1.043 118 I CA -0.972 60.294 61.300 -0.055 0.000 1.053 118 I CB 1.836 39.841 38.000 0.009 0.000 1.242 118 I HN 0.633 nan 8.210 nan 0.000 0.452 119 K N 5.429 125.800 120.400 -0.048 0.000 2.690 119 K HA 0.293 4.613 4.320 -0.000 0.000 0.243 119 K C 0.012 176.624 176.600 0.019 0.000 0.982 119 K CA -0.425 55.854 56.287 -0.013 0.000 0.955 119 K CB 1.396 33.870 32.500 -0.044 0.000 1.185 119 K HN 0.662 nan 8.250 nan 0.000 0.467 120 R N 0.562 121.082 120.500 0.033 0.000 2.365 120 R HA 0.205 4.545 4.340 -0.000 0.000 0.223 120 R C -0.291 175.985 176.300 -0.040 0.000 0.899 120 R CA 0.002 56.091 56.100 -0.019 0.000 1.059 120 R CB 0.573 30.839 30.300 -0.057 0.000 1.086 120 R HN 0.380 nan 8.270 nan 0.000 0.522 121 D N -0.592 119.795 120.400 -0.022 0.000 2.768 121 D HA 0.269 4.909 4.640 -0.000 0.000 0.327 121 D C 0.190 176.421 176.300 -0.114 0.000 1.302 121 D CA -0.783 53.143 54.000 -0.124 0.000 0.897 121 D CB 1.316 42.002 40.800 -0.189 0.000 1.420 121 D HN -0.191 nan 8.370 nan 0.000 0.494 122 R N 0.002 120.323 120.500 -0.297 0.000 2.303 122 R HA -0.006 4.334 4.340 -0.000 0.000 0.225 122 R C 0.092 176.397 176.300 0.007 0.000 1.114 122 R CA 0.641 56.641 56.100 -0.167 0.000 1.007 122 R CB -0.385 29.759 30.300 -0.262 0.000 0.861 122 R HN 0.218 nan 8.270 nan 0.000 0.471 123 F N 0.925 120.947 119.950 0.120 0.000 2.467 123 F HA 0.132 4.659 4.527 -0.000 0.000 0.362 123 F C 1.049 177.058 175.800 0.349 0.000 1.090 123 F CA -0.798 57.322 58.000 0.199 0.000 1.202 123 F CB 0.126 39.207 39.000 0.134 0.000 1.113 123 F HN -0.107 nan 8.300 nan 0.000 0.541 124 H N 3.631 122.964 119.070 0.439 0.000 2.690 124 H HA 0.279 4.835 4.556 -0.000 0.000 0.314 124 H C -1.013 174.603 175.328 0.481 0.000 1.069 124 H CA -0.212 56.046 56.048 0.350 0.000 1.436 124 H CB 0.720 30.643 29.762 0.269 0.000 1.462 124 H HN 0.343 nan 8.280 nan 0.000 0.511 125 F N 3.191 123.235 119.950 0.155 0.000 2.561 125 F HA 0.284 4.811 4.527 0.000 0.000 0.313 125 F C -1.131 174.681 175.800 0.019 0.000 1.126 125 F CA -0.701 57.348 58.000 0.082 0.000 0.918 125 F CB 1.306 40.348 39.000 0.070 0.000 1.199 125 F HN 0.290 nan 8.300 nan 0.000 0.444 126 L N 3.583 124.862 121.223 0.094 0.000 2.309 126 L HA 0.832 5.172 4.340 -0.000 0.000 0.261 126 L C -0.645 176.227 176.870 0.004 0.000 1.021 126 L CA -0.966 53.888 54.840 0.022 0.000 0.823 126 L CB 1.965 44.015 42.059 -0.014 0.000 1.366 126 L HN 0.420 nan 8.230 nan 0.000 0.423 127 K N -0.894 119.498 120.400 -0.013 0.000 3.138 127 K HA 0.160 4.480 4.320 -0.000 0.000 0.309 127 K C -1.520 175.065 176.600 -0.026 0.000 1.090 127 K CA -0.719 55.555 56.287 -0.022 0.000 0.816 127 K CB 0.340 32.838 32.500 -0.002 0.000 1.476 127 K HN 0.582 nan 8.250 nan 0.000 0.380 128 C N 2.260 121.541 119.300 -0.031 0.000 2.334 128 C HA -0.013 4.447 4.460 -0.000 0.000 0.395 128 C C 1.529 176.506 174.990 -0.022 0.000 1.507 128 C CA 0.730 59.729 59.018 -0.032 0.000 1.494 128 C CB -0.550 27.169 27.740 -0.034 0.000 2.509 128 C HN 0.490 nan 8.230 nan 0.000 0.599 129 E N 2.319 122.504 120.200 -0.025 0.000 2.472 129 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 129 E C 1.693 178.282 176.600 -0.018 0.000 1.033 129 E CA 0.851 57.239 56.400 -0.020 0.000 0.886 129 E CB 0.467 30.154 29.700 -0.022 0.000 0.944 129 E HN 0.870 nan 8.360 nan 0.000 0.492 130 A N -0.028 122.779 122.820 -0.022 0.000 1.942 130 A HA -0.046 4.274 4.320 -0.000 0.000 0.209 130 A C 2.357 179.929 177.584 -0.019 0.000 1.214 130 A CA 0.868 52.892 52.037 -0.021 0.000 0.686 130 A CB -0.406 18.579 19.000 -0.025 0.000 0.871 130 A HN 0.437 nan 8.150 nan 0.000 0.460 131 C N -3.528 115.759 119.300 -0.022 0.000 2.513 131 C HA 0.576 5.036 4.460 -0.000 0.000 0.292 131 C C 2.017 176.999 174.990 -0.014 0.000 1.359 131 C CA 0.854 59.860 59.018 -0.020 0.000 1.778 131 C CB 0.126 27.849 27.740 -0.027 0.000 2.180 131 C HN 1.568 nan 8.230 nan 0.000 0.509 132 G N 0.753 109.546 108.800 -0.012 0.000 2.184 132 G HA2 0.206 4.166 3.960 -0.000 0.000 0.206 132 G HA3 0.206 4.166 3.960 -0.000 0.000 0.206 132 G C 0.224 175.127 174.900 0.005 0.000 0.995 132 G CA 0.204 45.302 45.100 -0.002 0.000 0.651 132 G HN 1.447 nan 8.290 nan 0.000 0.511 133 A N 0.412 123.229 122.820 -0.004 0.000 2.511 133 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 133 A C 0.491 178.082 177.584 0.013 0.000 1.069 133 A CA 0.718 52.754 52.037 -0.000 0.000 0.763 133 A CB 0.129 19.116 19.000 -0.022 0.000 1.001 133 A HN 0.505 nan 8.150 nan 0.000 0.498 134 E N 2.243 122.473 120.200 0.049 0.000 3.167 134 E HA 0.197 4.547 4.350 -0.000 0.000 0.212 134 E C -0.615 176.013 176.600 0.047 0.000 1.143 134 E CA -0.419 56.043 56.400 0.104 0.000 1.002 134 E CB 0.466 30.294 29.700 0.213 0.000 1.315 134 E HN 0.723 nan 8.360 nan 0.000 0.422 135 T N 1.750 116.241 114.554 -0.104 0.000 2.932 135 T HA 0.095 4.445 4.350 -0.000 0.000 0.312 135 T C -2.008 172.331 174.700 -0.602 0.000 1.071 135 T CA -1.179 60.753 62.100 -0.280 0.000 1.128 135 T CB 0.280 69.023 68.868 -0.209 0.000 0.984 135 T HN 0.158 nan 8.240 nan 0.000 0.549 136 P HA 0.327 nan 4.420 nan 0.000 0.283 136 P C -0.493 176.516 177.300 -0.485 0.000 1.412 136 P CA -0.472 61.817 63.100 -1.351 0.000 0.912 136 P CB -0.185 30.750 31.700 -1.275 0.000 1.132 137 I N 0.578 121.002 120.570 -0.242 0.000 2.354 137 I HA 0.496 4.666 4.170 -0.000 0.000 0.286 137 I C -0.095 176.092 176.117 0.116 0.000 1.007 137 I CA -0.416 60.818 61.300 -0.111 0.000 1.167 137 I CB 1.719 39.619 38.000 -0.167 0.000 1.320 137 I HN 0.012 nan 8.210 nan 0.000 0.458 138 Q N 5.522 125.381 119.800 0.099 0.000 1.950 138 Q HA 0.288 4.628 4.340 -0.000 0.000 0.207 138 Q C -0.978 175.142 176.000 0.200 0.000 0.813 138 Q CA 0.019 55.965 55.803 0.238 0.000 0.989 138 Q CB 0.227 29.079 28.738 0.191 0.000 1.241 138 Q HN 0.949 nan 8.270 nan 0.000 0.418 139 H N 0.000 118.989 119.070 -0.135 0.000 2.539 139 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 139 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 139 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 139 H HN 0.000 nan 8.280 nan 0.000 0.496