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 1ml8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQARVKWVEG LTFLGESASG HQILMDGNSG DKAPSPMEMV LMAAGGcSAI DATA SEQUENCE DVVSILQKGR QDVVDCEVKL TSERREXXXR LFTHINLHFI VTGRDLKDAA DATA SEQUENCE VARAVDLSAE KYcSVALMLE KAVNITHSYE VVAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 1.063 120.871 119.800 0.013 0.000 3.184 2 Q HA 0.825 5.166 4.340 0.000 0.000 0.288 2 Q C 0.363 176.374 176.000 0.018 0.000 1.412 2 Q CA 0.351 56.162 55.803 0.014 0.000 0.991 2 Q CB -1.441 27.303 28.738 0.010 0.000 1.688 2 Q HN 2.216 nan 8.270 nan 0.000 0.554 3 A N 1.807 124.639 122.820 0.021 0.000 2.293 3 A HA 0.883 5.203 4.320 0.000 0.000 0.302 3 A C 0.429 178.031 177.584 0.030 0.000 1.119 3 A CA -0.509 51.545 52.037 0.027 0.000 0.823 3 A CB 0.682 19.700 19.000 0.029 0.000 1.097 3 A HN 0.931 nan 8.150 nan 0.000 0.491 4 R N -0.486 120.038 120.500 0.040 0.000 2.774 4 R HA 0.739 5.079 4.340 0.000 0.000 0.272 4 R C -1.385 174.956 176.300 0.068 0.000 1.000 4 R CA -0.667 55.462 56.100 0.049 0.000 0.906 4 R CB 1.488 31.817 30.300 0.049 0.000 1.227 4 R HN 1.040 nan 8.270 nan 0.000 0.468 5 V N -1.191 118.774 119.914 0.085 0.000 2.735 5 V HA 0.680 4.800 4.120 0.000 0.000 0.310 5 V C -0.964 175.252 176.094 0.203 0.000 1.061 5 V CA -0.810 61.573 62.300 0.138 0.000 0.913 5 V CB 2.053 33.949 31.823 0.122 0.000 1.005 5 V HN 0.840 nan 8.190 nan 0.000 0.428 6 K N 4.018 124.571 120.400 0.254 0.000 2.397 6 K HA 0.304 4.624 4.320 0.000 0.000 0.253 6 K C -1.446 175.333 176.600 0.298 0.000 0.932 6 K CA -0.576 55.862 56.287 0.250 0.000 0.795 6 K CB 1.752 34.332 32.500 0.133 0.000 1.159 6 K HN 0.909 nan 8.250 nan 0.000 0.424 7 W N 5.322 126.623 121.300 0.001 0.000 2.469 7 W HA 0.055 4.715 4.660 0.000 0.000 0.321 7 W C 0.335 176.641 176.519 -0.355 0.000 1.415 7 W CA -0.217 56.821 57.345 -0.513 0.000 1.308 7 W CB 0.150 29.427 29.460 -0.306 0.000 1.368 7 W HN 0.376 nan 8.180 nan 0.000 0.546 8 V N 4.423 124.146 119.914 -0.317 0.000 2.403 8 V HA 0.066 4.186 4.120 0.000 0.000 0.239 8 V C 0.379 176.150 176.094 -0.539 0.000 1.041 8 V CA 1.685 63.792 62.300 -0.322 0.000 1.051 8 V CB -0.448 31.277 31.823 -0.163 0.000 0.704 8 V HN 0.552 nan 8.190 nan 0.000 0.472 9 E N -2.277 117.617 120.200 -0.511 0.000 2.398 9 E HA 0.427 4.777 4.350 0.000 0.000 0.280 9 E C 0.368 176.924 176.600 -0.074 0.000 1.122 9 E CA -0.302 55.846 56.400 -0.421 0.000 0.873 9 E CB 0.733 30.287 29.700 -0.243 0.000 1.294 9 E HN 0.427 nan 8.360 nan 0.000 0.435 10 G N 1.219 110.052 108.800 0.055 0.000 2.665 10 G HA2 -0.335 3.625 3.960 0.000 0.000 0.326 10 G HA3 -0.335 3.625 3.960 0.000 0.000 0.326 10 G C 0.373 175.469 174.900 0.327 0.000 1.231 10 G CA 0.786 45.990 45.100 0.173 0.000 0.992 10 G HN 0.614 nan 8.290 nan 0.000 0.549 11 L N 1.060 122.425 121.223 0.235 0.000 3.288 11 L HA 0.328 4.668 4.340 0.000 0.000 0.293 11 L C 0.259 177.324 176.870 0.326 0.000 1.294 11 L CA -0.179 54.855 54.840 0.324 0.000 1.006 11 L CB 0.929 43.139 42.059 0.252 0.000 1.407 11 L HN 0.382 nan 8.230 nan 0.000 0.592 12 T N 0.455 115.089 114.554 0.133 0.000 2.767 12 T HA 0.508 4.859 4.350 0.000 0.000 0.288 12 T C -0.604 174.071 174.700 -0.042 0.000 0.963 12 T CA 0.181 62.350 62.100 0.115 0.000 1.019 12 T CB 0.650 69.540 68.868 0.036 0.000 0.923 12 T HN -0.073 nan 8.240 nan 0.000 0.468 13 F N 2.844 122.879 119.950 0.142 0.000 2.532 13 F HA 0.499 5.026 4.527 0.000 0.000 0.321 13 F C -0.029 175.827 175.800 0.093 0.000 1.089 13 F CA -1.325 56.761 58.000 0.143 0.000 0.926 13 F CB 1.400 40.465 39.000 0.108 0.000 1.168 13 F HN 0.172 nan 8.300 nan 0.000 0.459 14 L N 2.593 123.948 121.223 0.220 0.000 2.326 14 L HA 0.754 5.094 4.340 0.000 0.000 0.278 14 L C -0.328 176.638 176.870 0.159 0.000 1.092 14 L CA 0.084 55.012 54.840 0.146 0.000 0.810 14 L CB 0.756 42.870 42.059 0.091 0.000 1.153 14 L HN 0.717 nan 8.230 nan 0.000 0.439 15 G N 4.132 113.004 108.800 0.119 0.000 2.590 15 G HA2 0.475 4.436 3.960 0.000 0.000 0.310 15 G HA3 0.475 4.436 3.960 0.000 0.000 0.310 15 G C -1.356 173.593 174.900 0.082 0.000 1.347 15 G CA -0.405 44.755 45.100 0.101 0.000 0.963 15 G HN 0.710 nan 8.290 nan 0.000 0.494 16 E N 1.183 121.425 120.200 0.070 0.000 2.191 16 E HA 0.490 4.841 4.350 0.000 0.000 0.263 16 E C 0.125 176.756 176.600 0.053 0.000 0.881 16 E CA -0.597 55.838 56.400 0.058 0.000 0.757 16 E CB 1.458 31.185 29.700 0.045 0.000 1.147 16 E HN 0.560 nan 8.360 nan 0.000 0.414 17 S N 2.497 118.235 115.700 0.063 0.000 2.632 17 S HA 0.440 4.910 4.470 0.000 0.000 0.271 17 S C 0.890 175.512 174.600 0.037 0.000 1.260 17 S CA -0.087 58.151 58.200 0.064 0.000 1.010 17 S CB 1.750 65.016 63.200 0.110 0.000 0.965 17 S HN 0.566 nan 8.310 nan 0.000 0.534 18 A N 1.495 124.335 122.820 0.034 0.000 2.235 18 A HA 0.126 4.446 4.320 0.000 0.000 0.208 18 A C 1.931 179.518 177.584 0.006 0.000 1.172 18 A CA 0.760 52.806 52.037 0.014 0.000 0.786 18 A CB -1.071 17.938 19.000 0.016 0.000 0.804 18 A HN 1.200 nan 8.150 nan 0.000 0.479 19 S N -1.667 114.054 115.700 0.035 0.000 2.603 19 S HA 0.376 4.846 4.470 0.000 0.000 0.220 19 S C 1.239 175.738 174.600 -0.167 0.000 0.967 19 S CA 0.666 58.888 58.200 0.036 0.000 0.920 19 S CB -0.381 62.923 63.200 0.173 0.000 0.773 19 S HN 1.781 nan 8.310 nan 0.000 0.529 20 G N 0.683 109.362 108.800 -0.202 0.000 2.142 20 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 20 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 20 G C -0.283 174.304 174.900 -0.521 0.000 1.015 20 G CA -0.099 44.806 45.100 -0.325 0.000 0.716 20 G HN 0.722 nan 8.290 nan 0.000 0.508 21 H N -0.715 118.366 119.070 0.019 0.000 2.771 21 H HA 0.777 5.333 4.556 0.000 0.000 0.367 21 H C 0.155 175.498 175.328 0.024 0.000 1.172 21 H CA -0.588 55.472 56.048 0.020 0.000 1.186 21 H CB 1.291 31.064 29.762 0.019 0.000 1.790 21 H HN 0.311 nan 8.280 nan 0.000 0.556 22 Q N 1.115 121.006 119.800 0.151 0.000 2.394 22 Q HA 0.602 4.942 4.340 0.000 0.000 0.273 22 Q C -0.975 175.079 176.000 0.090 0.000 1.089 22 Q CA -0.886 54.975 55.803 0.097 0.000 0.812 22 Q CB 3.118 31.896 28.738 0.068 0.000 1.353 22 Q HN 0.568 nan 8.270 nan 0.000 0.438 23 I N -2.521 118.097 120.570 0.080 0.000 3.354 23 I HA 0.627 4.797 4.170 0.000 0.000 0.316 23 I C -1.648 174.516 176.117 0.078 0.000 1.182 23 I CA -1.330 60.012 61.300 0.071 0.000 0.942 23 I CB 1.438 39.478 38.000 0.065 0.000 1.299 23 I HN 0.262 nan 8.210 nan 0.000 0.473 24 L N 2.428 123.696 121.223 0.075 0.000 2.385 24 L HA 0.634 4.974 4.340 0.000 0.000 0.273 24 L C -0.696 176.234 176.870 0.099 0.000 0.990 24 L CA -0.548 54.347 54.840 0.091 0.000 0.821 24 L CB 1.654 43.756 42.059 0.071 0.000 1.279 24 L HN 0.686 nan 8.230 nan 0.000 0.412 25 M N 3.044 122.727 119.600 0.139 0.000 2.436 25 M HA 0.409 4.890 4.480 0.000 0.000 0.331 25 M C -0.814 175.594 176.300 0.179 0.000 1.135 25 M CA -0.554 54.827 55.300 0.134 0.000 0.987 25 M CB 2.139 34.807 32.600 0.113 0.000 1.687 25 M HN 0.367 nan 8.290 nan 0.000 0.445 26 D N 1.411 121.891 120.400 0.133 0.000 2.481 26 D HA 0.344 4.984 4.640 0.000 0.000 0.246 26 D C 0.484 176.853 176.300 0.115 0.000 1.109 26 D CA -0.260 53.824 54.000 0.140 0.000 0.845 26 D CB 1.906 42.763 40.800 0.095 0.000 1.160 26 D HN 0.815 nan 8.370 nan 0.000 0.534 27 G N 2.953 111.841 108.800 0.148 0.000 2.920 27 G HA2 -0.110 3.850 3.960 0.000 0.000 0.208 27 G HA3 -0.110 3.850 3.960 0.000 0.000 0.208 27 G C 0.604 175.543 174.900 0.066 0.000 1.159 27 G CA -0.246 44.906 45.100 0.088 0.000 0.784 27 G HN 0.442 nan 8.290 nan 0.000 0.535 28 N N 1.698 120.443 118.700 0.074 0.000 3.245 28 N HA 0.153 4.893 4.740 0.000 0.000 0.296 28 N C 0.313 175.847 175.510 0.039 0.000 1.254 28 N CA 0.095 53.176 53.050 0.052 0.000 1.190 28 N CB 0.543 39.064 38.487 0.055 0.000 1.460 28 N HN 0.026 nan 8.380 nan 0.000 0.538 29 S N 0.162 115.880 115.700 0.029 0.000 3.581 29 S HA -0.192 4.278 4.470 0.000 0.000 0.354 29 S C 1.101 175.719 174.600 0.030 0.000 1.059 29 S CA 0.703 58.917 58.200 0.023 0.000 1.060 29 S CB -1.612 61.600 63.200 0.020 0.000 0.908 29 S HN 0.911 nan 8.310 nan 0.000 0.475 30 G N 0.628 109.451 108.800 0.037 0.000 2.338 30 G HA2 -0.345 3.616 3.960 0.000 0.000 0.296 30 G HA3 -0.345 3.616 3.960 0.000 0.000 0.296 30 G C 0.460 175.384 174.900 0.040 0.000 1.040 30 G CA 0.744 45.870 45.100 0.042 0.000 1.004 30 G HN 0.640 nan 8.290 nan 0.000 0.509 31 D N -0.151 120.274 120.400 0.042 0.000 2.078 31 D HA -0.044 4.596 4.640 0.000 0.000 0.193 31 D C 2.169 178.490 176.300 0.035 0.000 0.990 31 D CA 1.353 55.375 54.000 0.036 0.000 0.827 31 D CB 0.095 40.918 40.800 0.038 0.000 0.975 31 D HN 0.342 nan 8.370 nan 0.000 0.451 32 K N -0.991 119.433 120.400 0.040 0.000 2.354 32 K HA 0.542 4.862 4.320 0.000 0.000 0.194 32 K C -0.549 176.074 176.600 0.039 0.000 1.038 32 K CA 0.146 56.454 56.287 0.035 0.000 1.052 32 K CB 1.356 33.877 32.500 0.034 0.000 0.861 32 K HN 0.196 nan 8.250 nan 0.000 0.535 33 A N 0.067 122.915 122.820 0.046 0.000 2.601 33 A HA 0.573 4.893 4.320 0.000 0.000 0.291 33 A C -2.945 174.670 177.584 0.051 0.000 1.075 33 A CA -1.376 50.690 52.037 0.049 0.000 0.671 33 A CB 0.675 19.709 19.000 0.057 0.000 1.277 33 A HN -0.182 nan 8.150 nan 0.000 0.417 34 P HA 0.174 nan 4.420 nan 0.000 0.267 34 P C 0.264 177.595 177.300 0.051 0.000 1.200 34 P CA 0.365 63.494 63.100 0.047 0.000 0.772 34 P CB 0.573 32.300 31.700 0.045 0.000 0.855 35 S N 3.281 119.008 115.700 0.045 0.000 2.593 35 S HA 0.216 4.686 4.470 0.000 0.000 0.269 35 S C -1.667 172.948 174.600 0.026 0.000 1.334 35 S CA -0.858 57.362 58.200 0.033 0.000 1.015 35 S CB 0.053 63.264 63.200 0.019 0.000 0.912 35 S HN 0.252 nan 8.310 nan 0.000 0.541 36 P HA -0.164 nan 4.420 nan 0.000 0.216 36 P C 1.575 178.880 177.300 0.009 0.000 1.154 36 P CA 1.650 64.746 63.100 -0.007 0.000 0.865 36 P CB -0.036 31.633 31.700 -0.053 0.000 0.789 37 M N -1.287 118.304 119.600 -0.015 0.000 2.229 37 M HA -0.171 4.309 4.480 0.000 0.000 0.264 37 M C 1.951 178.349 176.300 0.163 0.000 1.063 37 M CA 1.664 56.962 55.300 -0.003 0.000 1.114 37 M CB -0.621 31.856 32.600 -0.203 0.000 1.387 37 M HN 0.027 nan 8.290 nan 0.000 0.420 38 E N -0.180 120.090 120.200 0.116 0.000 2.106 38 E HA -0.197 4.153 4.350 0.000 0.000 0.192 38 E C 1.972 178.629 176.600 0.094 0.000 0.984 38 E CA 1.031 57.505 56.400 0.123 0.000 0.806 38 E CB -0.035 29.713 29.700 0.080 0.000 0.750 38 E HN 0.351 nan 8.360 nan 0.000 0.458 39 M N 0.467 120.111 119.600 0.073 0.000 2.088 39 M HA -0.181 4.299 4.480 0.000 0.000 0.256 39 M C 2.432 178.774 176.300 0.071 0.000 1.071 39 M CA 1.355 56.690 55.300 0.058 0.000 1.097 39 M CB -1.066 31.562 32.600 0.046 0.000 1.315 39 M HN 0.027 nan 8.290 nan 0.000 0.406 40 V N -0.226 119.751 119.914 0.105 0.000 2.343 40 V HA -0.263 3.857 4.120 0.000 0.000 0.247 40 V C 2.516 178.669 176.094 0.098 0.000 1.051 40 V CA 1.455 63.828 62.300 0.123 0.000 1.036 40 V CB -0.769 31.171 31.823 0.194 0.000 0.654 40 V HN 0.430 nan 8.190 nan 0.000 0.451 41 L N -1.107 120.183 121.223 0.110 0.000 2.017 41 L HA -0.211 4.130 4.340 0.000 0.000 0.208 41 L C 2.525 179.373 176.870 -0.036 0.000 1.073 41 L CA 1.895 56.713 54.840 -0.037 0.000 0.745 41 L CB -0.172 41.861 42.059 -0.044 0.000 0.894 41 L HN 0.299 nan 8.230 nan 0.000 0.432 42 M N -1.186 118.416 119.600 0.002 0.000 2.159 42 M HA -0.200 4.280 4.480 0.000 0.000 0.263 42 M C 2.301 178.602 176.300 0.002 0.000 1.063 42 M CA 1.745 57.042 55.300 -0.004 0.000 1.110 42 M CB -0.403 32.203 32.600 0.011 0.000 1.374 42 M HN 0.365 nan 8.290 nan 0.000 0.411 43 A N 0.212 123.042 122.820 0.016 0.000 1.930 43 A HA 0.019 4.339 4.320 0.000 0.000 0.217 43 A C 2.347 179.942 177.584 0.017 0.000 1.175 43 A CA 1.660 53.709 52.037 0.020 0.000 0.627 43 A CB -0.772 18.246 19.000 0.030 0.000 0.815 43 A HN 0.479 nan 8.150 nan 0.000 0.443 44 A N -0.293 122.531 122.820 0.006 0.000 1.877 44 A HA 0.123 4.443 4.320 0.000 0.000 0.216 44 A C 2.420 180.007 177.584 0.005 0.000 1.186 44 A CA 1.891 53.929 52.037 0.003 0.000 0.620 44 A CB -1.425 17.557 19.000 -0.030 0.000 0.822 44 A HN 0.724 nan 8.150 nan 0.000 0.443 45 G N -0.735 108.049 108.800 -0.027 0.000 2.442 45 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 45 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 45 G C 1.463 176.377 174.900 0.022 0.000 1.141 45 G CA 1.353 46.432 45.100 -0.037 0.000 0.763 45 G HN 0.712 nan 8.290 nan 0.000 0.554 46 G N -0.258 108.555 108.800 0.021 0.000 2.395 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 46 G C 1.986 176.913 174.900 0.045 0.000 1.177 46 G CA 1.329 46.447 45.100 0.030 0.000 0.794 46 G HN 0.533 nan 8.290 nan 0.000 0.532 47 c N 0.629 119.255 118.600 0.043 0.000 2.413 47 c HA -0.061 4.509 4.570 0.000 0.000 0.276 47 c C 3.117 177.245 174.090 0.064 0.000 1.236 47 c CA 1.934 58.291 56.329 0.047 0.000 1.735 47 c CB -1.011 41.525 42.510 0.043 0.000 2.031 47 c HN 0.311 nan 8.230 nan 0.000 0.474 48 S N 0.510 116.272 115.700 0.103 0.000 2.359 48 S HA -0.113 4.357 4.470 0.000 0.000 0.224 48 S C 2.231 176.930 174.600 0.165 0.000 1.035 48 S CA 1.718 60.018 58.200 0.166 0.000 1.018 48 S CB -0.630 62.782 63.200 0.355 0.000 0.876 48 S HN 0.885 nan 8.310 nan 0.000 0.448 49 A N 0.874 123.827 122.820 0.221 0.000 1.930 49 A HA -0.016 4.304 4.320 0.000 0.000 0.217 49 A C 2.047 179.662 177.584 0.051 0.000 1.175 49 A CA 1.066 53.220 52.037 0.196 0.000 0.627 49 A CB -0.647 18.450 19.000 0.161 0.000 0.815 49 A HN 0.488 nan 8.150 nan 0.000 0.443 50 I N 0.080 120.670 120.570 0.034 0.000 2.127 50 I HA -0.281 3.889 4.170 0.000 0.000 0.241 50 I C 1.893 177.988 176.117 -0.038 0.000 1.075 50 I CA 1.756 63.056 61.300 -0.001 0.000 1.334 50 I CB -0.339 37.664 38.000 0.006 0.000 1.040 50 I HN 0.263 nan 8.210 nan 0.000 0.405 51 D N 0.085 120.458 120.400 -0.045 0.000 2.178 51 D HA -0.121 4.519 4.640 0.000 0.000 0.202 51 D C 2.355 178.554 176.300 -0.169 0.000 0.974 51 D CA 1.026 54.967 54.000 -0.100 0.000 0.841 51 D CB -0.213 40.544 40.800 -0.071 0.000 0.953 51 D HN 0.157 nan 8.370 nan 0.000 0.478 52 V N 1.249 121.051 119.914 -0.186 0.000 2.307 52 V HA -0.195 3.925 4.120 0.000 0.000 0.245 52 V C 2.730 178.711 176.094 -0.188 0.000 1.045 52 V CA 1.656 63.795 62.300 -0.270 0.000 1.024 52 V CB -0.436 31.137 31.823 -0.416 0.000 0.651 52 V HN 0.182 nan 8.190 nan 0.000 0.449 53 V N -2.151 117.692 119.914 -0.118 0.000 2.515 53 V HA -0.151 3.970 4.120 0.000 0.000 0.250 53 V C 2.247 178.283 176.094 -0.096 0.000 1.058 53 V CA 2.304 64.551 62.300 -0.089 0.000 1.064 53 V CB -0.438 31.356 31.823 -0.048 0.000 0.675 53 V HN 0.474 nan 8.190 nan 0.000 0.461 54 S N 1.043 116.680 115.700 -0.106 0.000 2.348 54 S HA -0.064 4.406 4.470 0.000 0.000 0.221 54 S C 1.927 176.443 174.600 -0.139 0.000 1.033 54 S CA 1.949 60.082 58.200 -0.111 0.000 1.010 54 S CB -0.409 62.724 63.200 -0.112 0.000 0.891 54 S HN 0.616 nan 8.310 nan 0.000 0.442 55 I N 1.946 122.404 120.570 -0.187 0.000 2.151 55 I HA -0.185 3.985 4.170 0.000 0.000 0.243 55 I C 2.202 178.227 176.117 -0.153 0.000 1.080 55 I CA 1.434 62.613 61.300 -0.203 0.000 1.339 55 I CB -1.757 36.092 38.000 -0.253 0.000 1.039 55 I HN 0.277 nan 8.210 nan 0.000 0.409 56 L N 0.048 121.185 121.223 -0.143 0.000 2.083 56 L HA -0.229 4.111 4.340 0.000 0.000 0.209 56 L C 2.734 179.553 176.870 -0.085 0.000 1.083 56 L CA 1.343 56.116 54.840 -0.112 0.000 0.752 56 L CB -0.694 41.299 42.059 -0.110 0.000 0.899 56 L HN 0.316 nan 8.230 nan 0.000 0.433 57 Q N 0.124 119.876 119.800 -0.080 0.000 2.046 57 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 57 Q C 2.246 178.210 176.000 -0.060 0.000 0.975 57 Q CA 1.304 57.070 55.803 -0.062 0.000 0.836 57 Q CB -0.086 28.620 28.738 -0.054 0.000 0.896 57 Q HN 0.410 nan 8.270 nan 0.000 0.428 58 K N 0.185 120.542 120.400 -0.073 0.000 2.113 58 K HA -0.136 4.184 4.320 0.000 0.000 0.208 58 K C 1.793 178.355 176.600 -0.063 0.000 1.047 58 K CA 1.266 57.512 56.287 -0.069 0.000 0.928 58 K CB -0.294 32.155 32.500 -0.085 0.000 0.716 58 K HN 0.257 nan 8.250 nan 0.000 0.446 59 G N -0.412 108.345 108.800 -0.072 0.000 3.210 59 G HA2 0.033 3.994 3.960 0.000 0.000 0.220 59 G HA3 0.033 3.994 3.960 0.000 0.000 0.220 59 G C 0.648 175.518 174.900 -0.050 0.000 1.200 59 G CA 0.371 45.433 45.100 -0.063 0.000 0.834 59 G HN 0.359 nan 8.290 nan 0.000 0.524 60 R N -0.966 119.506 120.500 -0.046 0.000 3.946 60 R HA -0.205 4.135 4.340 0.000 0.000 0.329 60 R C 0.662 176.940 176.300 -0.035 0.000 1.209 60 R CA 1.750 57.828 56.100 -0.037 0.000 0.909 60 R CB -2.839 27.443 30.300 -0.029 0.000 1.355 60 R HN 0.528 nan 8.270 nan 0.000 0.539 61 Q N 0.500 120.274 119.800 -0.043 0.000 2.288 61 Q HA 0.262 4.602 4.340 0.000 0.000 0.254 61 Q C -0.286 175.693 176.000 -0.035 0.000 0.932 61 Q CA -0.194 55.585 55.803 -0.040 0.000 0.902 61 Q CB 1.424 30.131 28.738 -0.052 0.000 1.203 61 Q HN 0.514 nan 8.270 nan 0.000 0.415 62 D N 2.188 122.573 120.400 -0.026 0.000 2.688 62 D HA 0.065 4.706 4.640 0.000 0.000 0.228 62 D C -0.757 175.532 176.300 -0.019 0.000 1.116 62 D CA -0.084 53.904 54.000 -0.020 0.000 1.023 62 D CB -0.097 40.695 40.800 -0.014 0.000 1.100 62 D HN 0.147 nan 8.370 nan 0.000 0.487 63 V N 3.089 122.987 119.914 -0.026 0.000 2.508 63 V HA 0.075 4.195 4.120 0.000 0.000 0.281 63 V C 0.921 177.006 176.094 -0.015 0.000 1.041 63 V CA 0.112 62.398 62.300 -0.023 0.000 1.016 63 V CB 1.394 33.195 31.823 -0.036 0.000 0.984 63 V HN 0.305 nan 8.190 nan 0.000 0.478 64 V N 5.175 125.085 119.914 -0.007 0.000 3.455 64 V HA 0.371 4.491 4.120 0.000 0.000 0.250 64 V C 0.320 176.415 176.094 0.002 0.000 1.230 64 V CA 0.648 62.947 62.300 -0.003 0.000 1.105 64 V CB 0.495 32.319 31.823 0.001 0.000 0.850 64 V HN 0.936 nan 8.190 nan 0.000 0.461 65 D N -1.763 118.641 120.400 0.006 0.000 2.623 65 D HA 0.427 5.067 4.640 0.000 0.000 0.241 65 D C -1.876 174.436 176.300 0.020 0.000 1.241 65 D CA -0.128 53.879 54.000 0.012 0.000 0.788 65 D CB 2.422 43.231 40.800 0.015 0.000 1.413 65 D HN 0.027 nan 8.370 nan 0.000 0.429 66 C N 2.324 121.640 119.300 0.027 0.000 2.642 66 C HA 0.672 5.132 4.460 0.000 0.000 0.344 66 C C -1.230 173.790 174.990 0.050 0.000 1.110 66 C CA -0.335 58.712 59.018 0.049 0.000 1.298 66 C CB 0.798 28.567 27.740 0.048 0.000 1.827 66 C HN 0.619 nan 8.230 nan 0.000 0.467 67 E N 3.430 123.663 120.200 0.055 0.000 2.317 67 E HA 0.777 5.127 4.350 0.000 0.000 0.270 67 E C -1.599 174.992 176.600 -0.016 0.000 0.885 67 E CA -0.510 55.904 56.400 0.023 0.000 0.760 67 E CB 2.287 31.998 29.700 0.019 0.000 1.227 67 E HN 0.568 nan 8.360 nan 0.000 0.434 68 V N 4.030 123.900 119.914 -0.073 0.000 2.443 68 V HA 0.337 4.458 4.120 0.000 0.000 0.293 68 V C -0.545 175.462 176.094 -0.144 0.000 1.021 68 V CA -1.065 61.103 62.300 -0.220 0.000 0.848 68 V CB 1.521 33.142 31.823 -0.337 0.000 0.998 68 V HN 0.508 nan 8.190 nan 0.000 0.424 69 K N 5.280 125.616 120.400 -0.107 0.000 2.284 69 K HA 0.545 4.865 4.320 0.000 0.000 0.287 69 K C -0.824 175.722 176.600 -0.090 0.000 1.081 69 K CA -0.158 56.102 56.287 -0.044 0.000 0.910 69 K CB 1.468 33.999 32.500 0.052 0.000 1.088 69 K HN 0.525 nan 8.250 nan 0.000 0.478 70 L N 2.775 123.936 121.223 -0.104 0.000 2.282 70 L HA 0.362 4.703 4.340 0.000 0.000 0.288 70 L C 0.697 177.497 176.870 -0.116 0.000 1.033 70 L CA -0.454 54.305 54.840 -0.136 0.000 0.807 70 L CB 1.464 43.433 42.059 -0.150 0.000 1.209 70 L HN 0.618 nan 8.230 nan 0.000 0.423 71 T N -0.761 113.711 114.554 -0.138 0.000 2.924 71 T HA 0.884 5.234 4.350 0.000 0.000 0.291 71 T C -0.358 174.229 174.700 -0.188 0.000 1.045 71 T CA -0.772 61.260 62.100 -0.112 0.000 1.015 71 T CB 1.988 70.823 68.868 -0.055 0.000 1.103 71 T HN 0.594 nan 8.240 nan 0.000 0.496 72 S N 0.295 115.923 115.700 -0.119 0.000 2.547 72 S HA 0.689 5.159 4.470 0.000 0.000 0.270 72 S C -1.556 173.076 174.600 0.054 0.000 1.150 72 S CA -1.075 57.037 58.200 -0.146 0.000 0.850 72 S CB 2.058 65.048 63.200 -0.350 0.000 1.118 72 S HN 1.010 nan 8.310 nan 0.000 0.461 73 E N 1.100 121.384 120.200 0.141 0.000 2.277 73 E HA 0.721 5.071 4.350 0.000 0.000 0.266 73 E C -0.692 176.058 176.600 0.251 0.000 0.901 73 E CA -1.039 55.470 56.400 0.183 0.000 0.782 73 E CB 2.172 31.958 29.700 0.143 0.000 1.228 73 E HN 0.927 nan 8.360 nan 0.000 0.424 74 R N -0.071 120.539 120.500 0.184 0.000 2.740 74 R HA 0.541 4.881 4.340 0.000 0.000 0.273 74 R C -0.388 175.948 176.300 0.060 0.000 0.998 74 R CA -1.063 55.120 56.100 0.139 0.000 0.900 74 R CB 1.480 31.828 30.300 0.080 0.000 1.223 74 R HN 0.219 nan 8.270 nan 0.000 0.466 75 R N 1.500 122.016 120.500 0.028 0.000 2.640 75 R HA -0.031 4.309 4.340 0.000 0.000 0.270 75 R C 0.110 176.410 176.300 0.000 0.000 1.024 75 R CA 0.196 56.303 56.100 0.011 0.000 1.085 75 R CB 0.447 30.746 30.300 -0.002 0.000 0.963 75 R HN 0.763 nan 8.270 nan 0.000 0.426 81 L N 0.952 122.108 121.223 -0.111 0.000 2.461 81 L HA 0.309 4.649 4.340 0.000 0.000 0.272 81 L C 0.757 177.588 176.870 -0.065 0.000 1.197 81 L CA 0.095 54.859 54.840 -0.126 0.000 0.836 81 L CB 0.155 42.192 42.059 -0.037 0.000 1.105 81 L HN -0.040 nan 8.230 nan 0.000 0.477 82 F N 0.631 120.586 119.950 0.009 0.000 2.578 82 F HA -0.052 4.475 4.527 0.001 0.000 0.381 82 F C 1.729 177.549 175.800 0.032 0.000 1.069 82 F CA -0.129 57.881 58.000 0.017 0.000 1.231 82 F CB 0.793 39.796 39.000 0.006 0.000 1.086 82 F HN 0.658 nan 8.300 nan 0.000 0.564 83 T N -0.884 113.826 114.554 0.260 0.000 3.044 83 T HA 0.003 4.353 4.350 0.000 0.000 0.255 83 T C 0.005 174.837 174.700 0.219 0.000 1.073 83 T CA 0.577 62.786 62.100 0.181 0.000 1.125 83 T CB -0.156 68.790 68.868 0.129 0.000 0.908 83 T HN 0.651 nan 8.240 nan 0.000 0.480 84 H N -0.578 118.539 119.070 0.078 0.000 3.087 84 H HA 0.606 5.162 4.556 0.000 0.000 0.348 84 H C -2.030 173.257 175.328 -0.068 0.000 1.092 84 H CA -1.095 54.960 56.048 0.011 0.000 1.285 84 H CB 1.057 30.824 29.762 0.009 0.000 1.875 84 H HN 0.211 nan 8.280 nan 0.000 0.512 85 I N 4.389 124.635 120.570 -0.540 0.000 2.436 85 I HA 0.253 4.423 4.170 0.000 0.000 0.289 85 I C -0.538 175.174 176.117 -0.676 0.000 1.010 85 I CA -0.791 60.139 61.300 -0.616 0.000 1.098 85 I CB 1.749 39.484 38.000 -0.442 0.000 1.266 85 I HN 0.615 nan 8.210 nan 0.000 0.434 86 N N 7.273 125.621 118.700 -0.587 0.000 2.444 86 N HA 0.447 5.187 4.740 0.000 0.000 0.262 86 N C -1.246 174.166 175.510 -0.164 0.000 0.974 86 N CA -0.482 52.401 53.050 -0.279 0.000 0.933 86 N CB 0.884 39.295 38.487 -0.127 0.000 1.137 86 N HN 0.473 nan 8.380 nan 0.000 0.498 87 L N 3.020 124.185 121.223 -0.097 0.000 2.268 87 L HA 0.293 4.634 4.340 0.000 0.000 0.289 87 L C -0.126 176.638 176.870 -0.177 0.000 1.064 87 L CA -0.797 53.919 54.840 -0.206 0.000 0.824 87 L CB 0.112 42.041 42.059 -0.217 0.000 1.202 87 L HN 0.598 nan 8.230 nan 0.000 0.433 88 H N 3.847 122.741 119.070 -0.293 0.000 2.690 88 H HA 0.386 4.942 4.556 0.000 0.000 0.289 88 H C -0.865 174.286 175.328 -0.295 0.000 1.089 88 H CA -0.544 55.402 56.048 -0.170 0.000 1.299 88 H CB 0.316 30.032 29.762 -0.077 0.000 1.405 88 H HN 0.280 nan 8.280 nan 0.000 0.463 89 F N 5.546 125.305 119.950 -0.319 0.000 2.427 89 F HA 0.228 4.755 4.527 0.000 0.000 0.352 89 F C 0.378 175.981 175.800 -0.328 0.000 1.100 89 F CA -0.363 57.496 58.000 -0.234 0.000 1.191 89 F CB 0.564 39.512 39.000 -0.086 0.000 1.128 89 F HN 0.426 nan 8.300 nan 0.000 0.533 90 I N 4.825 125.385 120.570 -0.016 0.000 2.371 90 I HA 0.270 4.441 4.170 0.000 0.000 0.282 90 I C -0.972 175.188 176.117 0.072 0.000 1.031 90 I CA -0.683 60.631 61.300 0.022 0.000 1.180 90 I CB 0.977 39.001 38.000 0.039 0.000 1.336 90 I HN 0.202 nan 8.210 nan 0.000 0.467 91 V N 5.023 124.989 119.914 0.087 0.000 2.394 91 V HA 0.376 4.497 4.120 0.000 0.000 0.282 91 V C 0.373 176.496 176.094 0.048 0.000 1.031 91 V CA -0.287 62.049 62.300 0.059 0.000 0.881 91 V CB 1.517 33.361 31.823 0.035 0.000 0.982 91 V HN 0.655 nan 8.190 nan 0.000 0.451 92 T N 3.756 118.329 114.554 0.032 0.000 2.823 92 T HA 0.825 5.176 4.350 0.000 0.000 0.279 92 T C 0.378 175.086 174.700 0.013 0.000 0.998 92 T CA 0.024 62.139 62.100 0.026 0.000 0.994 92 T CB 1.733 70.615 68.868 0.023 0.000 0.960 92 T HN 1.120 nan 8.240 nan 0.000 0.448 93 G N 0.533 109.341 108.800 0.013 0.000 2.494 93 G HA2 0.572 4.532 3.960 0.000 0.000 0.308 93 G HA3 0.572 4.532 3.960 0.000 0.000 0.308 93 G C 0.140 175.043 174.900 0.006 0.000 1.263 93 G CA 0.090 45.193 45.100 0.005 0.000 0.840 93 G HN 0.705 nan 8.290 nan 0.000 0.479 94 R N -1.045 119.455 120.500 0.001 0.000 2.009 94 R HA 0.402 4.742 4.340 0.000 0.000 0.206 94 R C 1.172 177.474 176.300 0.003 0.000 1.356 94 R CA 1.876 57.977 56.100 0.002 0.000 1.088 94 R CB -0.802 29.497 30.300 -0.001 0.000 0.959 94 R HN 0.451 nan 8.270 nan 0.000 0.469 95 D N 0.729 121.128 120.400 -0.001 0.000 2.538 95 D HA 0.244 4.885 4.640 0.000 0.000 0.231 95 D C -0.441 175.858 176.300 -0.002 0.000 1.229 95 D CA -0.156 53.844 54.000 -0.001 0.000 0.828 95 D CB 0.108 40.906 40.800 -0.003 0.000 1.035 95 D HN 0.355 nan 8.370 nan 0.000 0.495 96 L N 0.695 121.916 121.223 -0.002 0.000 2.490 96 L HA 0.230 4.570 4.340 0.000 0.000 0.274 96 L C 1.008 177.879 176.870 0.001 0.000 1.201 96 L CA 0.024 54.858 54.840 -0.009 0.000 0.869 96 L CB -0.373 41.679 42.059 -0.011 0.000 1.123 96 L HN -0.149 nan 8.230 nan 0.000 0.484 97 K N 1.127 121.523 120.400 -0.007 0.000 2.098 97 K HA 0.154 4.474 4.320 0.000 0.000 0.261 97 K C 0.491 177.098 176.600 0.013 0.000 0.987 97 K CA -0.160 56.130 56.287 0.006 0.000 0.916 97 K CB 0.972 33.471 32.500 -0.002 0.000 1.039 97 K HN 0.758 nan 8.250 nan 0.000 0.455 98 D N 0.925 121.354 120.400 0.047 0.000 2.123 98 D HA -0.136 4.504 4.640 0.000 0.000 0.196 98 D C 1.984 178.307 176.300 0.038 0.000 0.992 98 D CA 2.398 56.457 54.000 0.097 0.000 0.833 98 D CB 0.090 40.966 40.800 0.127 0.000 0.954 98 D HN 0.679 nan 8.370 nan 0.000 0.455 99 A N 0.197 123.026 122.820 0.016 0.000 1.972 99 A HA 0.042 4.362 4.320 0.000 0.000 0.219 99 A C 2.315 179.863 177.584 -0.061 0.000 1.169 99 A CA 2.085 54.117 52.037 -0.008 0.000 0.635 99 A CB -0.873 18.125 19.000 -0.003 0.000 0.810 99 A HN 0.326 nan 8.150 nan 0.000 0.446 100 A N -0.762 122.016 122.820 -0.071 0.000 1.929 100 A HA 0.099 4.419 4.320 0.000 0.000 0.216 100 A C 2.164 179.641 177.584 -0.179 0.000 1.176 100 A CA 1.537 53.511 52.037 -0.105 0.000 0.628 100 A CB -0.675 18.276 19.000 -0.082 0.000 0.816 100 A HN 0.348 nan 8.150 nan 0.000 0.444 101 V N -0.171 119.614 119.914 -0.215 0.000 2.453 101 V HA -0.171 3.949 4.120 0.000 0.000 0.247 101 V C 2.999 178.713 176.094 -0.634 0.000 1.048 101 V CA 1.656 63.722 62.300 -0.390 0.000 1.049 101 V CB -1.055 30.568 31.823 -0.333 0.000 0.672 101 V HN 0.592 nan 8.190 nan 0.000 0.457 102 A N 0.101 122.599 122.820 -0.536 0.000 1.858 102 A HA -0.242 4.079 4.320 0.000 0.000 0.216 102 A C 2.405 179.831 177.584 -0.263 0.000 1.190 102 A CA 1.970 53.750 52.037 -0.428 0.000 0.617 102 A CB -0.611 18.351 19.000 -0.064 0.000 0.827 102 A HN 0.427 nan 8.150 nan 0.000 0.443 103 R N -0.362 120.026 120.500 -0.187 0.000 2.115 103 R HA -0.232 4.108 4.340 0.000 0.000 0.239 103 R C 2.356 178.531 176.300 -0.209 0.000 1.133 103 R CA 1.960 57.970 56.100 -0.149 0.000 0.935 103 R CB -0.578 29.651 30.300 -0.118 0.000 0.853 103 R HN 0.461 nan 8.270 nan 0.000 0.433 104 A N 0.036 122.696 122.820 -0.266 0.000 1.908 104 A HA -0.124 4.196 4.320 0.000 0.000 0.218 104 A C 2.330 179.679 177.584 -0.393 0.000 1.181 104 A CA 1.801 53.654 52.037 -0.307 0.000 0.627 104 A CB -0.515 18.302 19.000 -0.305 0.000 0.818 104 A HN 0.276 nan 8.150 nan 0.000 0.445 105 V N -0.011 119.611 119.914 -0.487 0.000 2.453 105 V HA -0.222 3.898 4.120 0.000 0.000 0.247 105 V C 2.156 177.944 176.094 -0.511 0.000 1.048 105 V CA 2.308 64.239 62.300 -0.614 0.000 1.049 105 V CB -0.852 30.635 31.823 -0.560 0.000 0.672 105 V HN 0.554 nan 8.190 nan 0.000 0.457 106 D N 0.135 120.325 120.400 -0.350 0.000 2.078 106 D HA -0.146 4.495 4.640 0.000 0.000 0.193 106 D C 2.111 178.309 176.300 -0.170 0.000 0.990 106 D CA 1.400 55.249 54.000 -0.252 0.000 0.827 106 D CB -0.162 40.591 40.800 -0.079 0.000 0.975 106 D HN 0.297 nan 8.370 nan 0.000 0.451 107 L N -0.180 120.981 121.223 -0.103 0.000 2.093 107 L HA -0.134 4.206 4.340 0.000 0.000 0.208 107 L C 2.463 179.396 176.870 0.105 0.000 1.085 107 L CA 0.783 55.656 54.840 0.055 0.000 0.755 107 L CB -0.508 41.584 42.059 0.054 0.000 0.904 107 L HN 0.060 nan 8.230 nan 0.000 0.435 108 S N 0.073 115.725 115.700 -0.080 0.000 2.343 108 S HA -0.207 4.264 4.470 0.000 0.000 0.219 108 S C 2.107 176.684 174.600 -0.039 0.000 1.033 108 S CA 1.470 59.627 58.200 -0.071 0.000 1.014 108 S CB -0.129 62.931 63.200 -0.232 0.000 0.915 108 S HN 0.429 nan 8.310 nan 0.000 0.435 109 A N 0.013 122.748 122.820 -0.142 0.000 2.014 109 A HA 0.107 4.427 4.320 0.000 0.000 0.218 109 A C 1.831 179.412 177.584 -0.006 0.000 1.163 109 A CA 1.446 53.438 52.037 -0.075 0.000 0.652 109 A CB -0.315 18.563 19.000 -0.204 0.000 0.808 109 A HN 0.691 nan 8.150 nan 0.000 0.449 110 E N -2.339 117.851 120.200 -0.016 0.000 2.539 110 E HA 0.158 4.508 4.350 0.000 0.000 0.215 110 E C 1.459 178.055 176.600 -0.006 0.000 0.965 110 E CA 0.189 56.601 56.400 0.019 0.000 1.019 110 E CB 0.538 30.266 29.700 0.047 0.000 1.059 110 E HN 0.518 nan 8.360 nan 0.000 0.496 111 K N -0.995 119.400 120.400 -0.008 0.000 2.550 111 K HA 0.125 4.445 4.320 0.000 0.000 0.205 111 K C 0.578 177.012 176.600 -0.278 0.000 1.429 111 K CA 0.201 56.407 56.287 -0.134 0.000 0.997 111 K CB 0.552 32.965 32.500 -0.145 0.000 1.328 111 K HN -0.012 nan 8.250 nan 0.000 0.546 112 Y N -0.324 119.950 120.300 -0.043 0.000 2.462 112 Y HA 0.244 4.794 4.550 0.000 0.000 0.253 112 Y C 0.500 176.384 175.900 -0.027 0.000 1.095 112 Y CA -0.421 57.657 58.100 -0.038 0.000 1.283 112 Y CB 0.841 39.270 38.460 -0.052 0.000 1.138 112 Y HN 0.020 nan 8.280 nan 0.000 0.522 113 c N 2.074 120.731 118.600 0.095 0.000 2.256 113 c HA 0.299 4.869 4.570 0.000 0.000 0.333 113 c C 2.025 176.137 174.090 0.038 0.000 1.183 113 c CA 0.107 56.475 56.329 0.066 0.000 1.692 113 c CB -1.235 41.312 42.510 0.062 0.000 2.274 113 c HN 0.615 nan 8.230 nan 0.000 0.509 114 S N 4.197 119.916 115.700 0.032 0.000 2.382 114 S HA -0.125 4.345 4.470 0.000 0.000 0.228 114 S C 1.536 176.149 174.600 0.023 0.000 1.027 114 S CA 1.928 60.139 58.200 0.018 0.000 0.991 114 S CB -0.421 62.789 63.200 0.016 0.000 0.823 114 S HN 0.696 nan 8.310 nan 0.000 0.469 115 V N 2.444 122.376 119.914 0.030 0.000 2.427 115 V HA -0.055 4.065 4.120 0.000 0.000 0.248 115 V C 3.162 179.275 176.094 0.032 0.000 1.051 115 V CA 1.560 63.878 62.300 0.031 0.000 1.048 115 V CB -1.515 30.327 31.823 0.033 0.000 0.666 115 V HN 0.686 nan 8.190 nan 0.000 0.456 116 A N -0.270 122.572 122.820 0.036 0.000 1.873 116 A HA -0.119 4.201 4.320 0.000 0.000 0.215 116 A C 2.199 179.804 177.584 0.036 0.000 1.186 116 A CA 1.630 53.690 52.037 0.040 0.000 0.616 116 A CB -0.518 18.514 19.000 0.054 0.000 0.823 116 A HN 0.481 nan 8.150 nan 0.000 0.442 117 L N -1.021 120.219 121.223 0.028 0.000 2.201 117 L HA -0.141 4.200 4.340 0.000 0.000 0.212 117 L C 2.772 179.654 176.870 0.020 0.000 1.105 117 L CA 0.994 55.846 54.840 0.020 0.000 0.775 117 L CB -0.335 41.724 42.059 0.001 0.000 0.913 117 L HN 0.437 nan 8.230 nan 0.000 0.440 118 M N -0.972 118.642 119.600 0.022 0.000 2.156 118 M HA -0.184 4.296 4.480 0.000 0.000 0.264 118 M C 2.186 178.505 176.300 0.033 0.000 1.067 118 M CA 1.640 56.954 55.300 0.023 0.000 1.131 118 M CB -0.196 32.417 32.600 0.023 0.000 1.368 118 M HN 0.237 nan 8.290 nan 0.000 0.416 119 L N -0.397 120.850 121.223 0.040 0.000 2.109 119 L HA -0.138 4.203 4.340 0.000 0.000 0.207 119 L C 2.199 179.100 176.870 0.051 0.000 1.086 119 L CA 1.002 55.874 54.840 0.053 0.000 0.760 119 L CB -0.585 41.508 42.059 0.056 0.000 0.910 119 L HN 0.328 nan 8.230 nan 0.000 0.437 120 E N 0.738 120.965 120.200 0.045 0.000 2.187 120 E HA -0.293 4.057 4.350 0.000 0.000 0.199 120 E C 2.232 178.859 176.600 0.044 0.000 1.004 120 E CA 1.777 58.205 56.400 0.048 0.000 0.813 120 E CB -0.036 29.691 29.700 0.046 0.000 0.736 120 E HN 0.492 nan 8.360 nan 0.000 0.468 121 K N -0.173 120.249 120.400 0.037 0.000 2.525 121 K HA 0.228 4.548 4.320 0.000 0.000 0.192 121 K C 1.381 178.002 176.600 0.034 0.000 1.029 121 K CA 1.119 57.425 56.287 0.031 0.000 1.029 121 K CB 0.117 32.630 32.500 0.022 0.000 0.814 121 K HN 0.232 nan 8.250 nan 0.000 0.503 122 A N -1.027 121.820 122.820 0.045 0.000 2.295 122 A HA 0.483 4.803 4.320 0.000 0.000 0.193 122 A C 0.117 177.742 177.584 0.069 0.000 1.512 122 A CA 0.409 52.476 52.037 0.050 0.000 1.103 122 A CB 0.937 19.965 19.000 0.047 0.000 1.331 122 A HN 0.197 nan 8.150 nan 0.000 0.501 123 V N 1.382 121.343 119.914 0.079 0.000 2.680 123 V HA 0.343 4.463 4.120 0.000 0.000 0.309 123 V C -0.639 175.508 176.094 0.089 0.000 1.052 123 V CA -1.015 61.345 62.300 0.099 0.000 0.908 123 V CB 1.745 33.637 31.823 0.114 0.000 1.001 123 V HN 0.407 nan 8.190 nan 0.000 0.431 124 N N 3.935 122.704 118.700 0.115 0.000 2.400 124 N HA 0.222 4.962 4.740 0.000 0.000 0.267 124 N C -0.693 174.909 175.510 0.155 0.000 1.208 124 N CA 0.142 53.277 53.050 0.141 0.000 0.951 124 N CB -0.075 38.508 38.487 0.159 0.000 1.227 124 N HN 0.595 nan 8.380 nan 0.000 0.488 125 I N 2.805 123.432 120.570 0.095 0.000 2.312 125 I HA 0.190 4.361 4.170 0.000 0.000 0.290 125 I C 0.433 176.609 176.117 0.098 0.000 1.008 125 I CA -0.651 60.680 61.300 0.052 0.000 1.226 125 I CB 0.991 39.017 38.000 0.043 0.000 1.371 125 I HN 0.421 nan 8.210 nan 0.000 0.468 126 T N 2.534 117.135 114.554 0.077 0.000 2.888 126 T HA 0.554 4.905 4.350 0.000 0.000 0.284 126 T C -0.438 174.321 174.700 0.099 0.000 1.017 126 T CA -0.762 61.382 62.100 0.074 0.000 1.022 126 T CB 1.798 70.753 68.868 0.145 0.000 1.013 126 T HN 0.627 nan 8.240 nan 0.000 0.465 127 H N -0.208 118.947 119.070 0.141 0.000 2.771 127 H HA 0.835 5.391 4.556 0.000 0.000 0.367 127 H C -0.862 174.610 175.328 0.240 0.000 1.172 127 H CA -0.983 55.188 56.048 0.205 0.000 1.186 127 H CB 1.807 31.742 29.762 0.288 0.000 1.790 127 H HN 0.929 nan 8.280 nan 0.000 0.556 128 S N 0.533 116.503 115.700 0.450 0.000 2.588 128 S HA 0.550 5.021 4.470 0.000 0.000 0.269 128 S C -1.662 173.211 174.600 0.455 0.000 1.157 128 S CA -0.792 57.658 58.200 0.416 0.000 0.824 128 S CB 1.846 65.243 63.200 0.328 0.000 1.126 128 S HN 0.969 nan 8.310 nan 0.000 0.464 129 Y N -0.917 119.492 120.300 0.182 0.000 2.625 129 Y HA 0.874 5.424 4.550 0.000 0.000 0.338 129 Y C -1.130 174.796 175.900 0.043 0.000 1.123 129 Y CA -0.897 57.200 58.100 -0.005 0.000 1.046 129 Y CB 1.038 39.543 38.460 0.074 0.000 1.299 129 Y HN 1.042 nan 8.280 nan 0.000 0.464 130 E N 0.606 120.837 120.200 0.052 0.000 2.429 130 E HA 0.739 5.089 4.350 0.000 0.000 0.276 130 E C -2.075 174.625 176.600 0.167 0.000 0.953 130 E CA -1.320 55.115 56.400 0.058 0.000 0.787 130 E CB 2.917 32.679 29.700 0.105 0.000 1.307 130 E HN 0.514 nan 8.360 nan 0.000 0.458 131 V N 1.433 121.427 119.914 0.133 0.000 2.487 131 V HA 0.400 4.520 4.120 0.000 0.000 0.298 131 V C -0.621 175.517 176.094 0.074 0.000 1.028 131 V CA -0.790 61.583 62.300 0.123 0.000 0.860 131 V CB 1.584 33.492 31.823 0.142 0.000 0.991 131 V HN 0.577 nan 8.190 nan 0.000 0.427 132 V N 3.569 123.519 119.914 0.060 0.000 2.555 132 V HA 0.736 4.856 4.120 0.000 0.000 0.302 132 V C 0.586 176.700 176.094 0.033 0.000 1.038 132 V CA -0.681 61.645 62.300 0.043 0.000 0.887 132 V CB 1.943 33.791 31.823 0.042 0.000 0.991 132 V HN 1.024 nan 8.190 nan 0.000 0.434 133 A N 3.616 126.452 122.820 0.027 0.000 2.462 133 A HA 0.714 5.034 4.320 0.000 0.000 0.243 133 A C 0.647 178.242 177.584 0.017 0.000 1.076 133 A CA 0.492 52.541 52.037 0.020 0.000 0.773 133 A CB 0.301 19.311 19.000 0.017 0.000 1.010 133 A HN 1.344 nan 8.150 nan 0.000 0.493 134 A N 0.000 122.828 122.820 0.013 0.000 2.254 134 A HA 0.000 4.320 4.320 0.000 0.000 0.244 134 A CA 0.000 52.044 52.037 0.011 0.000 0.836 134 A CB 0.000 19.005 19.000 0.008 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486