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 1nkh_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.728 174.700 0.046 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.885 68.868 0.029 0.000 0.612 2 E N 3.162 123.394 120.200 0.053 0.000 1.814 2 E HA 0.271 4.622 4.350 0.001 0.000 0.264 2 E C 0.349 177.002 176.600 0.090 0.000 1.179 2 E CA -0.195 56.253 56.400 0.079 0.000 0.972 2 E CB 0.260 30.006 29.700 0.076 0.000 1.077 2 E HN 0.390 nan 8.360 nan 0.000 0.417 3 L N 1.430 122.707 121.223 0.090 0.000 2.470 3 L HA 0.232 4.572 4.340 0.001 0.000 0.243 3 L C 1.156 178.042 176.870 0.027 0.000 1.227 3 L CA -0.334 54.527 54.840 0.036 0.000 0.824 3 L CB 0.087 42.134 42.059 -0.020 0.000 1.175 3 L HN 0.386 nan 8.230 nan 0.000 0.503 4 T N -3.684 110.819 114.554 -0.085 0.000 2.949 4 T HA 0.234 4.584 4.350 0.001 0.000 0.287 4 T C 0.662 175.084 174.700 -0.464 0.000 1.034 4 T CA -0.905 61.114 62.100 -0.135 0.000 1.018 4 T CB 1.957 70.800 68.868 -0.041 0.000 1.135 4 T HN 0.618 nan 8.240 nan 0.000 0.532 5 K N -0.369 119.759 120.400 -0.454 0.000 2.044 5 K HA -0.160 4.161 4.320 0.001 0.000 0.210 5 K C 2.102 178.509 176.600 -0.321 0.000 1.049 5 K CA 1.897 57.884 56.287 -0.500 0.000 0.927 5 K CB -0.642 31.839 32.500 -0.031 0.000 0.713 5 K HN 0.713 nan 8.250 nan 0.000 0.443 6 c N 1.083 119.574 118.600 -0.181 0.000 2.432 6 c HA -0.060 4.510 4.570 0.001 0.000 0.277 6 c C 2.412 176.434 174.090 -0.114 0.000 1.249 6 c CA 1.041 57.280 56.329 -0.151 0.000 1.725 6 c CB -0.609 41.916 42.510 0.024 0.000 2.028 6 c HN 0.536 nan 8.230 nan 0.000 0.477 7 K N 0.327 120.705 120.400 -0.037 0.000 2.097 7 K HA -0.126 4.195 4.320 0.001 0.000 0.206 7 K C 1.843 178.400 176.600 -0.071 0.000 1.049 7 K CA 1.222 57.518 56.287 0.016 0.000 0.933 7 K CB -0.355 32.134 32.500 -0.018 0.000 0.717 7 K HN 0.371 nan 8.250 nan 0.000 0.442 8 V N 1.378 121.164 119.914 -0.213 0.000 2.244 8 V HA -0.253 3.868 4.120 0.001 0.000 0.244 8 V C 2.194 178.183 176.094 -0.175 0.000 1.042 8 V CA 1.975 64.141 62.300 -0.224 0.000 1.006 8 V CB -0.460 31.127 31.823 -0.393 0.000 0.641 8 V HN 0.271 nan 8.190 nan 0.000 0.446 9 S N -0.877 114.682 115.700 -0.235 0.000 2.374 9 S HA -0.262 4.208 4.470 0.001 0.000 0.227 9 S C 1.865 176.335 174.600 -0.216 0.000 1.037 9 S CA 1.749 59.810 58.200 -0.231 0.000 1.024 9 S CB -0.519 62.482 63.200 -0.332 0.000 0.861 9 S HN 0.661 nan 8.310 nan 0.000 0.456 10 H N 1.295 120.342 119.070 -0.039 0.000 2.357 10 H HA 0.143 4.699 4.556 0.001 0.000 0.301 10 H C 2.564 177.873 175.328 -0.032 0.000 1.082 10 H CA 1.273 57.304 56.048 -0.028 0.000 1.342 10 H CB -0.870 28.874 29.762 -0.030 0.000 1.389 10 H HN 0.458 nan 8.280 nan 0.000 0.511 11 A N 1.535 124.390 122.820 0.059 0.000 1.972 11 A HA -0.089 4.232 4.320 0.001 0.000 0.219 11 A C 2.268 179.848 177.584 -0.007 0.000 1.169 11 A CA 1.501 53.550 52.037 0.018 0.000 0.635 11 A CB -0.782 18.216 19.000 -0.003 0.000 0.810 11 A HN 0.519 nan 8.150 nan 0.000 0.446 12 I N -5.038 115.511 120.570 -0.034 0.000 3.904 12 I HA 0.178 4.348 4.170 0.001 0.000 0.333 12 I C 1.094 177.178 176.117 -0.056 0.000 1.361 12 I CA -0.196 61.070 61.300 -0.056 0.000 1.116 12 I CB 0.158 38.103 38.000 -0.091 0.000 1.028 12 I HN -0.163 nan 8.210 nan 0.000 0.398 13 K N 1.779 122.170 120.400 -0.016 0.000 2.107 13 K HA -0.296 4.025 4.320 0.001 0.000 0.211 13 K C 1.399 178.001 176.600 0.004 0.000 1.049 13 K CA 2.356 58.647 56.287 0.008 0.000 0.927 13 K CB -0.729 31.792 32.500 0.035 0.000 0.714 13 K HN 0.554 nan 8.250 nan 0.000 0.452 14 D N 0.327 120.719 120.400 -0.013 0.000 2.311 14 D HA -0.107 4.534 4.640 0.001 0.000 0.212 14 D C 1.648 177.937 176.300 -0.019 0.000 0.972 14 D CA 0.385 54.378 54.000 -0.012 0.000 0.887 14 D CB 0.016 40.799 40.800 -0.029 0.000 0.915 14 D HN 0.236 nan 8.370 nan 0.000 0.497 15 I N -0.357 120.173 120.570 -0.067 0.000 3.603 15 I HA -0.031 4.140 4.170 0.001 0.000 0.297 15 I C 0.161 176.325 176.117 0.078 0.000 1.269 15 I CA -0.138 61.108 61.300 -0.091 0.000 1.361 15 I CB 0.112 37.902 38.000 -0.350 0.000 1.063 15 I HN -0.083 nan 8.210 nan 0.000 0.448 16 D N 1.000 121.451 120.400 0.085 0.000 2.571 16 D HA 0.027 4.668 4.640 0.001 0.000 0.231 16 D C 1.337 177.732 176.300 0.159 0.000 1.133 16 D CA 1.552 55.639 54.000 0.144 0.000 0.862 16 D CB 0.638 41.496 40.800 0.097 0.000 1.179 16 D HN 0.475 nan 8.370 nan 0.000 0.474 17 G N 2.950 111.850 108.800 0.167 0.000 2.302 17 G HA2 -0.374 3.587 3.960 0.001 0.000 0.263 17 G HA3 -0.374 3.587 3.960 0.001 0.000 0.263 17 G C 0.490 175.468 174.900 0.131 0.000 0.995 17 G CA 0.658 45.830 45.100 0.119 0.000 0.622 17 G HN 0.682 nan 8.290 nan 0.000 0.538 18 Y N 1.240 121.583 120.300 0.073 0.000 2.721 18 Y HA 0.248 4.799 4.550 0.002 0.000 0.329 18 Y C 1.409 177.347 175.900 0.064 0.000 1.211 18 Y CA 1.536 59.670 58.100 0.057 0.000 1.512 18 Y CB 0.375 38.861 38.460 0.044 0.000 1.249 18 Y HN 0.527 nan 8.280 nan 0.000 0.549 19 Q N 4.172 123.916 119.800 -0.093 0.000 2.480 19 Q HA -0.265 4.075 4.340 0.001 0.000 0.265 19 Q C 0.845 176.858 176.000 0.022 0.000 1.072 19 Q CA 1.539 57.345 55.803 0.006 0.000 1.018 19 Q CB -1.461 27.401 28.738 0.207 0.000 1.433 19 Q HN 1.419 nan 8.270 nan 0.000 0.513 20 G N -1.694 107.113 108.800 0.012 0.000 2.179 20 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 20 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 20 G C 0.024 174.938 174.900 0.023 0.000 0.977 20 G CA 0.095 45.205 45.100 0.017 0.000 0.641 20 G HN 0.460 nan 8.290 nan 0.000 0.533 21 I N 2.710 123.296 120.570 0.027 0.000 2.352 21 I HA 0.402 4.573 4.170 0.001 0.000 0.290 21 I C 1.314 177.476 176.117 0.075 0.000 1.036 21 I CA -0.553 60.717 61.300 -0.050 0.000 1.336 21 I CB 0.389 38.219 38.000 -0.283 0.000 1.407 21 I HN 0.396 nan 8.210 nan 0.000 0.497 22 S N 6.234 121.968 115.700 0.056 0.000 2.634 22 S HA 0.409 4.880 4.470 0.001 0.000 0.261 22 S C 1.205 175.910 174.600 0.175 0.000 1.271 22 S CA -0.716 57.552 58.200 0.112 0.000 0.985 22 S CB 1.308 64.559 63.200 0.085 0.000 0.968 22 S HN 0.553 nan 8.310 nan 0.000 0.568 23 L N 0.270 121.597 121.223 0.174 0.000 2.141 23 L HA -0.059 4.282 4.340 0.001 0.000 0.209 23 L C 2.326 179.297 176.870 0.168 0.000 1.094 23 L CA 0.888 55.844 54.840 0.194 0.000 0.763 23 L CB -0.632 41.494 42.059 0.111 0.000 0.908 23 L HN 0.696 nan 8.230 nan 0.000 0.437 24 L N -0.508 120.797 121.223 0.136 0.000 2.012 24 L HA -0.234 4.107 4.340 0.001 0.000 0.210 24 L C 2.427 179.340 176.870 0.071 0.000 1.073 24 L CA 1.555 56.492 54.840 0.162 0.000 0.748 24 L CB -0.692 41.472 42.059 0.175 0.000 0.891 24 L HN 0.328 nan 8.230 nan 0.000 0.431 25 E N -0.693 119.521 120.200 0.023 0.000 2.110 25 E HA -0.235 4.116 4.350 0.001 0.000 0.193 25 E C 2.077 178.570 176.600 -0.178 0.000 0.988 25 E CA 1.434 57.785 56.400 -0.080 0.000 0.804 25 E CB -0.171 29.514 29.700 -0.025 0.000 0.745 25 E HN 0.490 nan 8.360 nan 0.000 0.458 26 W N 0.841 122.095 121.300 -0.077 0.000 2.381 26 W HA -0.111 4.550 4.660 0.001 0.000 0.301 26 W C 2.610 179.044 176.519 -0.142 0.000 1.205 26 W CA 0.917 58.183 57.345 -0.131 0.000 1.285 26 W CB -0.086 29.315 29.460 -0.097 0.000 1.133 26 W HN 0.071 nan 8.180 nan 0.000 0.521 27 A N -0.814 122.099 122.820 0.154 0.000 1.940 27 A HA -0.285 4.035 4.320 0.001 0.000 0.219 27 A C 1.882 179.386 177.584 -0.134 0.000 1.176 27 A CA 1.765 53.906 52.037 0.173 0.000 0.631 27 A CB -1.519 17.633 19.000 0.254 0.000 0.814 27 A HN 0.477 nan 8.150 nan 0.000 0.446 28 c N -1.229 116.943 118.600 -0.713 0.000 2.453 28 c HA -0.032 4.539 4.570 0.001 0.000 0.277 28 c C 2.650 176.381 174.090 -0.598 0.000 1.262 28 c CA 1.293 56.668 56.329 -1.590 0.000 1.718 28 c CB -1.355 40.194 42.510 -1.601 0.000 2.031 28 c HN 0.398 nan 8.230 nan 0.000 0.480 29 V N 1.381 121.131 119.914 -0.273 0.000 2.295 29 V HA -0.207 3.914 4.120 0.001 0.000 0.246 29 V C 2.512 178.597 176.094 -0.015 0.000 1.049 29 V CA 2.353 64.613 62.300 -0.067 0.000 1.024 29 V CB -0.646 31.084 31.823 -0.154 0.000 0.648 29 V HN 0.612 nan 8.190 nan 0.000 0.447 30 L N -1.355 119.863 121.223 -0.008 0.000 2.093 30 L HA -0.169 4.172 4.340 0.001 0.000 0.208 30 L C 2.373 179.058 176.870 -0.308 0.000 1.085 30 L CA 1.653 56.462 54.840 -0.051 0.000 0.755 30 L CB -0.637 41.436 42.059 0.023 0.000 0.904 30 L HN 0.381 nan 8.230 nan 0.000 0.435 31 F N 0.796 120.373 119.950 -0.622 0.000 2.102 31 F HA -0.236 4.292 4.527 0.002 0.000 0.298 31 F C 2.426 177.899 175.800 -0.545 0.000 1.105 31 F CA 1.852 59.263 58.000 -0.982 0.000 1.239 31 F CB -0.344 38.156 39.000 -0.834 0.000 0.991 31 F HN 0.091 nan 8.300 nan 0.000 0.474 32 H N -1.527 117.363 119.070 -0.300 0.000 2.495 32 H HA -0.036 4.521 4.556 0.001 0.000 0.287 32 H C 2.035 177.239 175.328 -0.206 0.000 1.033 32 H CA 1.507 57.413 56.048 -0.236 0.000 1.307 32 H CB -0.099 29.649 29.762 -0.025 0.000 1.401 32 H HN 0.228 nan 8.280 nan 0.000 0.555 33 T N -1.111 113.415 114.554 -0.046 0.000 2.852 33 T HA -0.079 4.272 4.350 0.001 0.000 0.256 33 T C 1.887 176.551 174.700 -0.060 0.000 1.038 33 T CA 1.416 63.536 62.100 0.033 0.000 1.141 33 T CB 0.019 69.021 68.868 0.222 0.000 0.869 33 T HN 0.429 nan 8.240 nan 0.000 0.439 34 S N -0.710 114.893 115.700 -0.161 0.000 2.787 34 S HA 0.452 4.923 4.470 0.001 0.000 0.255 34 S C 1.533 175.967 174.600 -0.277 0.000 1.051 34 S CA 0.495 58.599 58.200 -0.161 0.000 1.124 34 S CB 0.399 63.560 63.200 -0.065 0.000 1.104 34 S HN 0.654 nan 8.310 nan 0.000 0.623 35 G N 1.276 109.735 108.800 -0.568 0.000 2.179 35 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 35 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 35 G C 0.288 175.017 174.900 -0.285 0.000 1.010 35 G CA 0.194 44.879 45.100 -0.692 0.000 0.736 35 G HN 0.854 nan 8.290 nan 0.000 0.513 36 Y N -2.295 117.947 120.300 -0.098 0.000 4.409 36 Y HA -0.178 4.373 4.550 0.001 0.000 0.228 36 Y C 0.843 176.721 175.900 -0.037 0.000 1.108 36 Y CA 0.429 58.504 58.100 -0.041 0.000 1.955 36 Y CB -2.159 36.326 38.460 0.041 0.000 1.615 36 Y HN 0.544 nan 8.280 nan 0.000 0.665 37 D N 0.773 121.209 120.400 0.059 0.000 2.380 37 D HA 0.248 4.889 4.640 0.001 0.000 0.230 37 D C 1.274 177.596 176.300 0.038 0.000 1.154 37 D CA 0.625 54.650 54.000 0.041 0.000 0.859 37 D CB 0.908 41.710 40.800 0.004 0.000 1.045 37 D HN 0.317 nan 8.370 nan 0.000 0.495 38 T N 0.798 115.380 114.554 0.046 0.000 3.025 38 T HA -0.141 4.209 4.350 0.001 0.000 0.270 38 T C 1.042 175.778 174.700 0.060 0.000 1.126 38 T CA 0.997 63.127 62.100 0.049 0.000 1.105 38 T CB -0.016 68.879 68.868 0.045 0.000 0.884 38 T HN 0.453 nan 8.240 nan 0.000 0.522 39 Q N 0.394 120.222 119.800 0.048 0.000 2.155 39 Q HA 0.519 4.860 4.340 0.001 0.000 0.220 39 Q C 0.386 176.406 176.000 0.034 0.000 0.819 39 Q CA -0.446 55.388 55.803 0.052 0.000 1.032 39 Q CB 0.840 29.603 28.738 0.042 0.000 1.151 39 Q HN 0.644 nan 8.270 nan 0.000 0.487 40 A N 0.982 123.814 122.820 0.020 0.000 2.511 40 A HA 0.294 4.614 4.320 0.001 0.000 0.242 40 A C -0.056 177.501 177.584 -0.045 0.000 1.069 40 A CA 0.251 52.279 52.037 -0.015 0.000 0.763 40 A CB 0.430 19.416 19.000 -0.024 0.000 1.001 40 A HN 0.127 nan 8.150 nan 0.000 0.498 41 V N 3.962 123.819 119.914 -0.096 0.000 2.482 41 V HA 0.443 4.564 4.120 0.001 0.000 0.295 41 V C -0.617 175.364 176.094 -0.188 0.000 1.026 41 V CA -0.392 61.781 62.300 -0.212 0.000 0.856 41 V CB 1.598 33.308 31.823 -0.188 0.000 1.001 41 V HN 0.699 nan 8.190 nan 0.000 0.424 42 V N 4.302 124.082 119.914 -0.222 0.000 2.588 42 V HA 0.449 4.570 4.120 0.001 0.000 0.304 42 V C -0.140 175.852 176.094 -0.169 0.000 1.042 42 V CA -0.843 61.365 62.300 -0.153 0.000 0.877 42 V CB 2.172 33.932 31.823 -0.105 0.000 0.996 42 V HN 0.859 nan 8.190 nan 0.000 0.425 43 N N 3.155 121.780 118.700 -0.125 0.000 2.434 43 N HA 0.191 4.932 4.740 0.001 0.000 0.272 43 N C -0.036 175.432 175.510 -0.069 0.000 1.040 43 N CA -0.495 52.492 53.050 -0.105 0.000 0.956 43 N CB 1.820 40.259 38.487 -0.080 0.000 1.108 43 N HN 0.789 nan 8.380 nan 0.000 0.481 44 D N 2.051 122.417 120.400 -0.057 0.000 2.237 44 D HA 0.046 4.687 4.640 0.001 0.000 0.267 44 D C 0.520 176.808 176.300 -0.020 0.000 1.226 44 D CA 0.868 54.846 54.000 -0.038 0.000 0.947 44 D CB 0.519 41.300 40.800 -0.032 0.000 0.941 44 D HN 0.432 nan 8.370 nan 0.000 0.333 45 N N -0.771 117.927 118.700 -0.002 0.000 2.476 45 N HA 0.097 4.838 4.740 0.001 0.000 0.234 45 N C 1.501 177.029 175.510 0.030 0.000 1.035 45 N CA 0.852 53.908 53.050 0.010 0.000 1.194 45 N CB -0.736 37.760 38.487 0.014 0.000 1.542 45 N HN 0.313 nan 8.380 nan 0.000 0.628 46 G N 0.347 109.184 108.800 0.063 0.000 2.887 46 G HA2 0.076 4.037 3.960 0.001 0.000 0.211 46 G HA3 0.076 4.037 3.960 0.001 0.000 0.211 46 G C 0.470 175.505 174.900 0.225 0.000 1.152 46 G CA 0.178 45.359 45.100 0.135 0.000 0.769 46 G HN 0.443 nan 8.290 nan 0.000 0.541 47 S N -0.667 115.109 115.700 0.127 0.000 2.745 47 S HA 0.740 5.211 4.470 0.001 0.000 0.292 47 S C -0.517 174.027 174.600 -0.094 0.000 1.133 47 S CA -0.464 57.756 58.200 0.033 0.000 0.998 47 S CB 1.988 65.252 63.200 0.105 0.000 1.087 47 S HN -0.078 nan 8.310 nan 0.000 0.551 48 T N 1.413 115.870 114.554 -0.161 0.000 2.861 48 T HA 0.470 4.821 4.350 0.001 0.000 0.287 48 T C -1.081 173.485 174.700 -0.223 0.000 1.003 48 T CA -0.659 61.286 62.100 -0.258 0.000 0.977 48 T CB 1.301 69.941 68.868 -0.380 0.000 0.996 48 T HN 0.678 nan 8.240 nan 0.000 0.448 49 E N 1.775 121.808 120.200 -0.279 0.000 2.179 49 E HA 0.435 4.785 4.350 0.001 0.000 0.275 49 E C -1.255 175.192 176.600 -0.255 0.000 0.945 49 E CA -0.736 55.617 56.400 -0.079 0.000 0.792 49 E CB 1.614 31.319 29.700 0.009 0.000 1.125 49 E HN 0.531 nan 8.360 nan 0.000 0.397 50 Y N 0.531 120.884 120.300 0.088 0.000 2.429 50 Y HA 0.492 5.043 4.550 0.001 0.000 0.342 50 Y C 0.955 176.923 175.900 0.112 0.000 1.004 50 Y CA -0.043 58.104 58.100 0.078 0.000 1.075 50 Y CB 1.999 40.496 38.460 0.061 0.000 1.214 50 Y HN 0.836 nan 8.280 nan 0.000 0.455 51 G N 1.303 110.236 108.800 0.223 0.000 2.697 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.240 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.240 51 G C 0.479 175.458 174.900 0.132 0.000 1.346 51 G CA 0.061 45.265 45.100 0.172 0.000 0.887 51 G HN 0.890 nan 8.290 nan 0.000 0.569 52 L N -1.072 120.204 121.223 0.088 0.000 2.043 52 L HA 0.121 4.462 4.340 0.001 0.000 0.212 52 L C 2.446 179.258 176.870 -0.097 0.000 1.075 52 L CA 2.971 57.785 54.840 -0.043 0.000 0.752 52 L CB -0.490 41.482 42.059 -0.145 0.000 0.891 52 L HN 0.528 nan 8.230 nan 0.000 0.432 53 F N -0.806 119.243 119.950 0.165 0.000 2.776 53 F HA 0.159 4.686 4.527 0.001 0.000 0.300 53 F C 0.897 176.985 175.800 0.479 0.000 1.116 53 F CA -0.147 58.050 58.000 0.328 0.000 1.375 53 F CB -0.042 39.105 39.000 0.245 0.000 1.109 53 F HN 0.058 nan 8.300 nan 0.000 0.585 54 Q N 0.927 120.982 119.800 0.426 0.000 2.453 54 Q HA -0.207 4.134 4.340 0.001 0.000 0.330 54 Q C -0.371 175.859 176.000 0.383 0.000 1.417 54 Q CA 0.574 56.570 55.803 0.320 0.000 0.902 54 Q CB -1.997 26.878 28.738 0.229 0.000 1.154 54 Q HN 0.441 nan 8.270 nan 0.000 0.395 55 I N 0.550 121.342 120.570 0.370 0.000 2.416 55 I HA 0.081 4.251 4.170 0.001 0.000 0.288 55 I C 1.094 177.449 176.117 0.396 0.000 1.051 55 I CA 0.113 61.580 61.300 0.280 0.000 1.375 55 I CB 1.208 39.304 38.000 0.161 0.000 1.407 55 I HN 0.144 nan 8.210 nan 0.000 0.516 56 S N 3.860 119.845 115.700 0.475 0.000 2.584 56 S HA 0.072 4.543 4.470 0.001 0.000 0.273 56 S C 0.896 175.732 174.600 0.394 0.000 1.311 56 S CA -0.801 57.664 58.200 0.441 0.000 1.034 56 S CB 0.795 64.251 63.200 0.425 0.000 0.939 56 S HN 0.708 nan 8.310 nan 0.000 0.513 57 D N 3.406 123.975 120.400 0.282 0.000 2.363 57 D HA -0.070 4.571 4.640 0.001 0.000 0.226 57 D C 1.540 177.932 176.300 0.153 0.000 1.020 57 D CA 0.284 54.373 54.000 0.149 0.000 0.892 57 D CB -0.218 40.594 40.800 0.020 0.000 0.900 57 D HN 0.609 nan 8.370 nan 0.000 0.531 58 R N -0.698 119.855 120.500 0.089 0.000 2.092 58 R HA -0.068 4.273 4.340 0.001 0.000 0.231 58 R C 0.566 176.545 176.300 -0.534 0.000 1.119 58 R CA 1.251 57.237 56.100 -0.189 0.000 0.970 58 R CB -0.018 29.976 30.300 -0.510 0.000 0.864 58 R HN 0.216 nan 8.270 nan 0.000 0.440 59 F N -3.913 115.952 119.950 -0.142 0.000 2.883 59 F HA 0.223 4.751 4.527 0.002 0.000 0.351 59 F C 0.889 176.321 175.800 -0.613 0.000 0.970 59 F CA -0.849 56.852 58.000 -0.498 0.000 1.130 59 F CB -0.167 38.282 39.000 -0.919 0.000 1.015 59 F HN -0.056 nan 8.300 nan 0.000 0.585 60 W N 0.523 121.941 121.300 0.196 0.000 2.574 60 W HA 0.259 4.920 4.660 0.001 0.000 0.282 60 W C 0.892 177.428 176.519 0.029 0.000 1.197 60 W CA 0.384 57.777 57.345 0.081 0.000 1.376 60 W CB -0.237 29.233 29.460 0.016 0.000 1.091 60 W HN -0.002 nan 8.180 nan 0.000 0.569 61 c N -0.504 118.221 118.600 0.209 0.000 2.971 61 c HA 0.689 5.259 4.570 0.001 0.000 0.310 61 c C -0.345 173.749 174.090 0.007 0.000 1.285 61 c CA -1.724 54.646 56.329 0.068 0.000 1.593 61 c CB 1.302 43.810 42.510 -0.004 0.000 2.076 61 c HN 0.143 nan 8.230 nan 0.000 0.472 62 K N 1.771 122.149 120.400 -0.036 0.000 2.248 62 K HA 0.577 4.898 4.320 0.001 0.000 0.281 62 K C 0.191 176.728 176.600 -0.105 0.000 1.054 62 K CA 0.226 56.492 56.287 -0.035 0.000 0.903 62 K CB 0.922 33.411 32.500 -0.018 0.000 1.077 62 K HN 1.055 nan 8.250 nan 0.000 0.474 63 S N 1.645 117.291 115.700 -0.089 0.000 2.739 63 S HA 0.152 4.622 4.470 0.001 0.000 0.306 63 S C 0.922 175.499 174.600 -0.038 0.000 1.115 63 S CA -0.693 57.430 58.200 -0.129 0.000 0.985 63 S CB 1.502 64.611 63.200 -0.153 0.000 1.133 63 S HN 0.574 nan 8.310 nan 0.000 0.541 64 S N -0.030 115.654 115.700 -0.027 0.000 2.447 64 S HA -0.090 4.381 4.470 0.001 0.000 0.233 64 S C 1.338 175.965 174.600 0.045 0.000 1.006 64 S CA 1.357 59.562 58.200 0.009 0.000 0.957 64 S CB -0.708 62.497 63.200 0.008 0.000 0.773 64 S HN 0.750 nan 8.310 nan 0.000 0.507 65 E N -0.258 119.963 120.200 0.035 0.000 2.122 65 E HA 0.053 4.403 4.350 0.001 0.000 0.190 65 E C 0.160 177.028 176.600 0.445 0.000 0.977 65 E CA 0.553 57.031 56.400 0.130 0.000 0.820 65 E CB -0.073 29.603 29.700 -0.040 0.000 0.770 65 E HN 0.610 nan 8.360 nan 0.000 0.462 66 F N 1.145 121.095 119.950 0.000 0.000 2.664 66 F HA 0.248 4.776 4.527 0.001 0.000 0.322 66 F C -1.831 173.956 175.800 -0.022 0.000 1.324 66 F CA -2.243 55.746 58.000 -0.018 0.000 1.154 66 F CB 0.912 39.893 39.000 -0.032 0.000 1.236 66 F HN -0.065 nan 8.300 nan 0.000 0.532 67 P HA -0.215 nan 4.420 nan 0.000 0.223 67 P C 1.486 178.817 177.300 0.050 0.000 1.144 67 P CA 1.157 64.302 63.100 0.075 0.000 0.783 67 P CB 0.170 31.901 31.700 0.051 0.000 0.771 68 E N 0.026 120.252 120.200 0.043 0.000 2.250 68 E HA -0.005 4.346 4.350 0.001 0.000 0.192 68 E C 0.398 177.000 176.600 0.003 0.000 0.986 68 E CA 0.249 56.653 56.400 0.006 0.000 0.849 68 E CB -0.141 29.543 29.700 -0.028 0.000 0.797 68 E HN 0.096 nan 8.360 nan 0.000 0.482 69 S N 1.833 117.546 115.700 0.021 0.000 2.563 69 S HA -0.066 4.405 4.470 0.001 0.000 0.269 69 S C 0.949 175.562 174.600 0.022 0.000 1.364 69 S CA -0.044 58.168 58.200 0.019 0.000 1.010 69 S CB 0.551 63.786 63.200 0.059 0.000 0.877 69 S HN 0.204 nan 8.310 nan 0.000 0.549 70 E N 1.684 121.901 120.200 0.027 0.000 2.130 70 E HA -0.214 4.137 4.350 0.001 0.000 0.196 70 E C 0.812 177.403 176.600 -0.015 0.000 0.998 70 E CA 0.831 57.227 56.400 -0.006 0.000 0.806 70 E CB -0.368 29.306 29.700 -0.044 0.000 0.738 70 E HN 0.750 nan 8.360 nan 0.000 0.459 71 N N 0.100 118.798 118.700 -0.003 0.000 2.705 71 N HA -0.261 4.480 4.740 0.001 0.000 0.255 71 N C 0.307 175.827 175.510 0.017 0.000 1.008 71 N CA 0.043 53.105 53.050 0.020 0.000 0.742 71 N CB -0.832 37.667 38.487 0.020 0.000 0.906 71 N HN 0.202 nan 8.380 nan 0.000 0.541 72 I N -0.478 120.078 120.570 -0.023 0.000 2.315 72 I HA -0.332 3.839 4.170 0.001 0.000 0.251 72 I C 2.262 178.445 176.117 0.110 0.000 1.125 72 I CA 1.280 62.583 61.300 0.003 0.000 1.392 72 I CB -0.317 37.622 38.000 -0.101 0.000 1.065 72 I HN 0.523 nan 8.210 nan 0.000 0.424 73 c N 1.002 119.710 118.600 0.181 0.000 2.472 73 c HA 0.152 4.723 4.570 0.001 0.000 0.278 73 c C 1.829 175.955 174.090 0.059 0.000 1.447 73 c CA 0.599 57.007 56.329 0.133 0.000 1.773 73 c CB -1.643 40.952 42.510 0.142 0.000 1.793 73 c HN 0.799 nan 8.230 nan 0.000 0.544 74 G N 1.622 110.449 108.800 0.045 0.000 2.295 74 G HA2 -0.242 3.719 3.960 0.001 0.000 0.287 74 G HA3 -0.242 3.719 3.960 0.001 0.000 0.287 74 G C -0.211 174.694 174.900 0.008 0.000 1.055 74 G CA 0.703 45.815 45.100 0.020 0.000 0.922 74 G HN 0.834 nan 8.290 nan 0.000 0.503 75 I N -3.684 116.890 120.570 0.007 0.000 3.006 75 I HA 0.814 4.985 4.170 0.001 0.000 0.306 75 I C 0.007 176.102 176.117 -0.036 0.000 1.250 75 I CA -1.094 60.198 61.300 -0.013 0.000 0.996 75 I CB 1.885 39.876 38.000 -0.015 0.000 1.261 75 I HN 0.205 nan 8.210 nan 0.000 0.442 76 S N 1.785 117.453 115.700 -0.053 0.000 2.548 76 S HA 0.205 4.676 4.470 0.001 0.000 0.277 76 S C 0.977 175.485 174.600 -0.153 0.000 1.315 76 S CA -0.550 57.596 58.200 -0.090 0.000 1.050 76 S CB 0.874 64.032 63.200 -0.071 0.000 0.918 76 S HN 0.772 nan 8.310 nan 0.000 0.497 77 c N 3.444 121.871 118.600 -0.288 0.000 2.409 77 c HA -0.038 4.533 4.570 0.001 0.000 0.284 77 c C 2.000 175.864 174.090 -0.376 0.000 1.354 77 c CA 0.271 56.284 56.329 -0.526 0.000 1.787 77 c CB -1.296 40.433 42.510 -1.301 0.000 1.900 77 c HN 0.834 nan 8.230 nan 0.000 0.520 78 D N 0.713 120.980 120.400 -0.222 0.000 2.310 78 D HA -0.071 4.570 4.640 0.001 0.000 0.212 78 D C 1.993 178.270 176.300 -0.038 0.000 0.965 78 D CA 0.830 54.778 54.000 -0.086 0.000 0.879 78 D CB -0.309 40.460 40.800 -0.051 0.000 0.921 78 D HN 0.465 nan 8.370 nan 0.000 0.510 79 K N 0.279 120.649 120.400 -0.050 0.000 2.525 79 K HA 0.101 4.421 4.320 0.001 0.000 0.192 79 K C 1.413 178.016 176.600 0.006 0.000 1.029 79 K CA 0.070 56.346 56.287 -0.019 0.000 1.029 79 K CB 0.390 32.875 32.500 -0.025 0.000 0.814 79 K HN 0.269 nan 8.250 nan 0.000 0.503 80 L N 0.316 121.547 121.223 0.014 0.000 2.769 80 L HA 0.203 4.544 4.340 0.001 0.000 0.240 80 L C 1.011 177.950 176.870 0.115 0.000 1.163 80 L CA 0.074 54.959 54.840 0.076 0.000 0.962 80 L CB 0.239 42.361 42.059 0.105 0.000 1.258 80 L HN -0.059 nan 8.230 nan 0.000 0.513 81 L N 0.132 121.406 121.223 0.086 0.000 3.066 81 L HA 0.213 4.553 4.340 0.001 0.000 0.265 81 L C -0.342 176.566 176.870 0.063 0.000 1.232 81 L CA -0.281 54.617 54.840 0.097 0.000 1.031 81 L CB 0.076 42.205 42.059 0.117 0.000 1.379 81 L HN 0.241 nan 8.230 nan 0.000 0.563 82 D N -3.333 117.097 120.400 0.051 0.000 2.525 82 D HA 0.192 4.833 4.640 0.001 0.000 0.249 82 D C 0.138 176.460 176.300 0.037 0.000 1.072 82 D CA -0.663 53.359 54.000 0.036 0.000 1.067 82 D CB 0.763 41.578 40.800 0.025 0.000 1.282 82 D HN -0.225 nan 8.370 nan 0.000 0.587 83 D N -0.950 119.466 120.400 0.027 0.000 2.340 83 D HA 0.029 4.669 4.640 0.001 0.000 0.220 83 D C -0.411 175.901 176.300 0.020 0.000 1.039 83 D CA 0.351 54.366 54.000 0.024 0.000 0.866 83 D CB 0.080 40.891 40.800 0.019 0.000 0.913 83 D HN 0.369 nan 8.370 nan 0.000 0.523 84 E N 0.760 120.971 120.200 0.019 0.000 2.001 84 E HA 0.115 4.465 4.350 0.001 0.000 0.279 84 E C 0.646 177.257 176.600 0.019 0.000 1.045 84 E CA -0.255 56.153 56.400 0.013 0.000 0.833 84 E CB 0.942 30.646 29.700 0.007 0.000 1.077 84 E HN -0.140 nan 8.360 nan 0.000 0.397 85 L N 2.475 123.711 121.223 0.022 0.000 2.599 85 L HA -0.003 4.338 4.340 0.001 0.000 0.230 85 L C 0.916 177.789 176.870 0.006 0.000 1.141 85 L CA 0.848 55.710 54.840 0.037 0.000 0.877 85 L CB -0.503 41.587 42.059 0.052 0.000 1.009 85 L HN 0.449 nan 8.230 nan 0.000 0.447 86 D N 0.479 120.869 120.400 -0.017 0.000 2.117 86 D HA -0.187 4.454 4.640 0.001 0.000 0.197 86 D C 1.599 177.856 176.300 -0.071 0.000 0.987 86 D CA 1.519 55.491 54.000 -0.047 0.000 0.829 86 D CB 0.064 40.842 40.800 -0.036 0.000 0.961 86 D HN 0.457 nan 8.370 nan 0.000 0.460 87 D N 0.303 120.673 120.400 -0.050 0.000 2.224 87 D HA -0.124 4.517 4.640 0.001 0.000 0.205 87 D C 1.192 177.438 176.300 -0.091 0.000 0.965 87 D CA 0.672 54.635 54.000 -0.062 0.000 0.852 87 D CB -0.631 40.148 40.800 -0.035 0.000 0.947 87 D HN 0.118 nan 8.370 nan 0.000 0.494 88 D N 0.710 121.072 120.400 -0.063 0.000 2.097 88 D HA -0.056 4.585 4.640 0.001 0.000 0.197 88 D C 2.154 178.218 176.300 -0.394 0.000 0.984 88 D CA 0.765 54.716 54.000 -0.083 0.000 0.826 88 D CB -0.228 40.673 40.800 0.167 0.000 0.973 88 D HN 0.247 nan 8.370 nan 0.000 0.460 89 I N 1.012 121.370 120.570 -0.354 0.000 2.163 89 I HA -0.282 3.889 4.170 0.001 0.000 0.243 89 I C 2.401 178.231 176.117 -0.479 0.000 1.085 89 I CA 1.162 62.142 61.300 -0.534 0.000 1.347 89 I CB -0.284 37.539 38.000 -0.296 0.000 1.044 89 I HN -0.018 nan 8.210 nan 0.000 0.408 90 A N -0.505 122.134 122.820 -0.301 0.000 1.933 90 A HA -0.281 4.039 4.320 0.001 0.000 0.218 90 A C 2.505 179.939 177.584 -0.250 0.000 1.175 90 A CA 1.910 53.801 52.037 -0.243 0.000 0.628 90 A CB -1.277 17.637 19.000 -0.143 0.000 0.814 90 A HN 0.635 nan 8.150 nan 0.000 0.444 91 c N -0.878 117.574 118.600 -0.247 0.000 2.457 91 c HA 0.209 4.779 4.570 0.001 0.000 0.278 91 c C 3.142 177.027 174.090 -0.342 0.000 1.309 91 c CA 0.992 57.195 56.329 -0.210 0.000 1.735 91 c CB -1.277 41.148 42.510 -0.141 0.000 1.992 91 c HN 0.672 nan 8.230 nan 0.000 0.493 92 A N 0.463 122.978 122.820 -0.508 0.000 1.933 92 A HA -0.176 4.145 4.320 0.001 0.000 0.218 92 A C 2.218 179.560 177.584 -0.403 0.000 1.175 92 A CA 1.817 53.533 52.037 -0.535 0.000 0.628 92 A CB -0.580 17.674 19.000 -1.244 0.000 0.814 92 A HN 0.760 nan 8.150 nan 0.000 0.444 93 K N -0.196 119.893 120.400 -0.517 0.000 2.097 93 K HA -0.125 4.196 4.320 0.001 0.000 0.206 93 K C 2.065 178.469 176.600 -0.326 0.000 1.049 93 K CA 1.531 57.436 56.287 -0.636 0.000 0.933 93 K CB -0.152 31.833 32.500 -0.858 0.000 0.717 93 K HN 0.433 nan 8.250 nan 0.000 0.442 94 K N 0.827 121.095 120.400 -0.221 0.000 2.026 94 K HA -0.091 4.230 4.320 0.001 0.000 0.208 94 K C 2.119 178.661 176.600 -0.097 0.000 1.048 94 K CA 1.278 57.525 56.287 -0.067 0.000 0.929 94 K CB -0.179 32.333 32.500 0.020 0.000 0.713 94 K HN 0.101 nan 8.250 nan 0.000 0.439 95 I N 1.348 121.689 120.570 -0.381 0.000 2.208 95 I HA -0.320 3.851 4.170 0.001 0.000 0.245 95 I C 2.289 178.306 176.117 -0.167 0.000 1.097 95 I CA 1.273 62.155 61.300 -0.697 0.000 1.363 95 I CB -0.327 36.966 38.000 -1.179 0.000 1.051 95 I HN 0.159 nan 8.210 nan 0.000 0.413 96 L N 0.451 121.685 121.223 0.018 0.000 2.046 96 L HA -0.201 4.139 4.340 0.001 0.000 0.208 96 L C 2.795 179.777 176.870 0.186 0.000 1.077 96 L CA 1.445 56.395 54.840 0.183 0.000 0.747 96 L CB -0.599 41.595 42.059 0.225 0.000 0.896 96 L HN 0.252 nan 8.230 nan 0.000 0.432 97 A N -0.452 122.480 122.820 0.187 0.000 2.014 97 A HA -0.068 4.252 4.320 0.001 0.000 0.218 97 A C 2.102 179.769 177.584 0.138 0.000 1.163 97 A CA 1.204 53.359 52.037 0.197 0.000 0.652 97 A CB -0.356 18.776 19.000 0.220 0.000 0.808 97 A HN 0.403 nan 8.150 nan 0.000 0.449 98 I N -2.053 118.600 120.570 0.139 0.000 2.927 98 I HA 0.037 4.208 4.170 0.001 0.000 0.268 98 I C 2.283 178.495 176.117 0.158 0.000 1.153 98 I CA 1.208 62.604 61.300 0.161 0.000 1.459 98 I CB 0.136 38.291 38.000 0.258 0.000 1.149 98 I HN 0.264 nan 8.210 nan 0.000 0.443 99 K N 0.410 120.906 120.400 0.159 0.000 2.436 99 K HA 0.299 4.620 4.320 0.001 0.000 0.198 99 K C 0.613 177.294 176.600 0.134 0.000 1.174 99 K CA 0.710 57.091 56.287 0.157 0.000 0.951 99 K CB 0.979 33.612 32.500 0.222 0.000 1.040 99 K HN 0.279 nan 8.250 nan 0.000 0.536 100 G N 1.159 110.041 108.800 0.138 0.000 2.712 100 G HA2 -0.240 3.721 3.960 0.001 0.000 0.683 100 G HA3 -0.240 3.721 3.960 0.001 0.000 0.683 100 G C 0.154 175.188 174.900 0.223 0.000 1.320 100 G CA -0.247 44.944 45.100 0.153 0.000 0.847 100 G HN 0.113 nan 8.290 nan 0.000 0.553 101 I N 0.206 120.861 120.570 0.142 0.000 2.530 101 I HA -0.019 4.151 4.170 0.001 0.000 0.257 101 I C 1.916 178.156 176.117 0.206 0.000 1.179 101 I CA 2.132 63.491 61.300 0.098 0.000 1.440 101 I CB -0.113 37.630 38.000 -0.428 0.000 1.087 101 I HN 0.479 nan 8.210 nan 0.000 0.440 102 D N -1.000 119.496 120.400 0.160 0.000 2.392 102 D HA -0.196 4.445 4.640 0.001 0.000 0.228 102 D C 1.689 178.052 176.300 0.105 0.000 1.003 102 D CA 0.516 54.607 54.000 0.152 0.000 0.917 102 D CB -0.285 40.585 40.800 0.117 0.000 0.890 102 D HN 0.519 nan 8.370 nan 0.000 0.532 103 Y N 0.134 120.414 120.300 -0.034 0.000 2.224 103 Y HA -0.129 4.421 4.550 0.001 0.000 0.289 103 Y C 0.554 176.221 175.900 -0.389 0.000 1.146 103 Y CA 0.852 58.764 58.100 -0.314 0.000 1.182 103 Y CB 0.054 38.063 38.460 -0.751 0.000 0.983 103 Y HN -0.061 nan 8.280 nan 0.000 0.524 104 W N 3.477 124.824 121.300 0.079 0.000 2.422 104 W HA 0.165 4.826 4.660 0.001 0.000 0.349 104 W C 0.780 177.302 176.519 0.005 0.000 1.062 104 W CA -0.611 56.754 57.345 0.033 0.000 1.497 104 W CB 0.469 29.991 29.460 0.102 0.000 1.407 104 W HN 0.228 nan 8.180 nan 0.000 0.393 105 K N 1.968 122.382 120.400 0.024 0.000 2.281 105 K HA -0.159 4.162 4.320 0.001 0.000 0.203 105 K C 2.030 178.674 176.600 0.073 0.000 1.046 105 K CA 1.324 57.630 56.287 0.031 0.000 0.938 105 K CB 0.131 32.606 32.500 -0.041 0.000 0.737 105 K HN 0.359 nan 8.250 nan 0.000 0.458 106 A N 0.594 123.482 122.820 0.113 0.000 2.066 106 A HA -0.163 4.157 4.320 0.001 0.000 0.218 106 A C 1.894 179.521 177.584 0.072 0.000 1.157 106 A CA 0.770 52.848 52.037 0.068 0.000 0.670 106 A CB -0.510 18.559 19.000 0.114 0.000 0.804 106 A HN 0.374 nan 8.150 nan 0.000 0.453 107 Y N 0.859 121.162 120.300 0.004 0.000 2.053 107 Y HA -0.266 4.284 4.550 0.001 0.000 0.277 107 Y C 2.290 178.163 175.900 -0.045 0.000 1.159 107 Y CA 2.406 60.477 58.100 -0.049 0.000 1.125 107 Y CB -0.379 38.048 38.460 -0.054 0.000 0.969 107 Y HN 0.252 nan 8.280 nan 0.000 0.492 108 K N -0.188 120.169 120.400 -0.071 0.000 1.991 108 K HA -0.173 4.148 4.320 0.001 0.000 0.212 108 K C -0.316 176.181 176.600 -0.172 0.000 1.049 108 K CA 2.114 58.298 56.287 -0.171 0.000 0.932 108 K CB -1.336 31.151 32.500 -0.021 0.000 0.717 108 K HN 0.366 nan 8.250 nan 0.000 0.441 109 P HA -0.127 nan 4.420 nan 0.000 0.217 109 P C 1.047 178.277 177.300 -0.117 0.000 1.151 109 P CA 1.497 64.538 63.100 -0.098 0.000 0.828 109 P CB 0.129 31.783 31.700 -0.078 0.000 0.788 110 M N -1.553 117.961 119.600 -0.144 0.000 2.514 110 M HA 0.101 4.582 4.480 0.001 0.000 0.258 110 M C 1.237 177.518 176.300 -0.032 0.000 1.159 110 M CA 0.544 55.767 55.300 -0.128 0.000 1.116 110 M CB -1.012 31.373 32.600 -0.359 0.000 1.333 110 M HN -0.035 nan 8.290 nan 0.000 0.487 111 c N 0.122 118.634 118.600 -0.147 0.000 2.742 111 c HA 0.327 4.897 4.570 0.001 0.000 0.283 111 c C 1.906 175.826 174.090 -0.284 0.000 1.451 111 c CA -0.297 55.926 56.329 -0.176 0.000 1.785 111 c CB -1.163 41.223 42.510 -0.206 0.000 2.664 111 c HN 0.390 nan 8.230 nan 0.000 0.544 112 S N 1.441 116.997 115.700 -0.241 0.000 2.548 112 S HA 0.060 4.531 4.470 0.001 0.000 0.215 112 S C 0.555 175.103 174.600 -0.086 0.000 0.976 112 S CA 0.254 58.321 58.200 -0.221 0.000 0.908 112 S CB 0.025 63.104 63.200 -0.202 0.000 0.781 112 S HN 0.922 nan 8.310 nan 0.000 0.519 113 E N -0.197 119.991 120.200 -0.021 0.000 2.454 113 E HA 0.502 4.852 4.350 0.001 0.000 0.279 113 E C -1.397 175.253 176.600 0.083 0.000 1.029 113 E CA -1.356 55.056 56.400 0.022 0.000 0.831 113 E CB 0.498 30.203 29.700 0.008 0.000 1.405 113 E HN -0.133 nan 8.360 nan 0.000 0.463 114 K N 0.970 121.412 120.400 0.070 0.000 3.689 114 K HA -0.204 4.116 4.320 0.001 0.000 0.276 114 K C 0.279 176.979 176.600 0.167 0.000 0.932 114 K CA 0.427 56.761 56.287 0.077 0.000 0.758 114 K CB -1.533 30.997 32.500 0.051 0.000 1.500 114 K HN 0.558 nan 8.250 nan 0.000 0.448 115 L N 0.012 121.343 121.223 0.180 0.000 2.307 115 L HA -0.069 4.272 4.340 0.001 0.000 0.211 115 L C 2.328 179.343 176.870 0.241 0.000 1.099 115 L CA 0.500 55.527 54.840 0.312 0.000 0.816 115 L CB -0.114 42.061 42.059 0.194 0.000 0.952 115 L HN 0.303 nan 8.230 nan 0.000 0.455 116 E N 1.149 121.409 120.200 0.099 0.000 2.209 116 E HA -0.270 4.081 4.350 0.001 0.000 0.196 116 E C 2.108 178.694 176.600 -0.023 0.000 0.993 116 E CA 1.348 57.774 56.400 0.044 0.000 0.819 116 E CB -0.049 29.659 29.700 0.013 0.000 0.745 116 E HN 0.614 nan 8.360 nan 0.000 0.477 117 Q N -1.488 118.228 119.800 -0.140 0.000 2.291 117 Q HA -0.153 4.187 4.340 0.001 0.000 0.205 117 Q C 1.440 177.204 176.000 -0.394 0.000 0.970 117 Q CA 1.354 56.953 55.803 -0.340 0.000 0.876 117 Q CB -0.653 27.745 28.738 -0.568 0.000 0.935 117 Q HN 0.394 nan 8.270 nan 0.000 0.455 118 W N 1.488 122.787 121.300 -0.002 0.000 2.905 118 W HA 0.204 4.864 4.660 0.001 0.000 0.251 118 W C 0.885 177.406 176.519 0.003 0.000 1.305 118 W CA -0.748 56.604 57.345 0.012 0.000 1.465 118 W CB 0.412 29.898 29.460 0.043 0.000 1.122 118 W HN -0.010 nan 8.180 nan 0.000 0.659 119 R N 0.766 121.355 120.500 0.149 0.000 2.537 119 R HA 0.080 4.421 4.340 0.001 0.000 0.280 119 R C 1.278 177.599 176.300 0.035 0.000 1.058 119 R CA 0.099 56.251 56.100 0.085 0.000 1.057 119 R CB 0.700 31.034 30.300 0.056 0.000 0.973 119 R HN 0.184 nan 8.270 nan 0.000 0.438 120 c N 3.627 122.229 118.600 0.004 0.000 2.793 120 c HA 0.262 4.833 4.570 0.001 0.000 0.285 120 c C -0.166 173.928 174.090 0.007 0.000 1.325 120 c CA 0.498 56.813 56.329 -0.023 0.000 1.694 120 c CB -0.315 42.124 42.510 -0.119 0.000 2.151 120 c HN 0.788 nan 8.230 nan 0.000 0.532 121 E N 0.363 120.575 120.200 0.020 0.000 2.449 121 E HA 0.346 4.697 4.350 0.001 0.000 0.278 121 E C -1.268 175.358 176.600 0.044 0.000 0.992 121 E CA -0.754 55.674 56.400 0.047 0.000 0.807 121 E CB 0.466 30.220 29.700 0.090 0.000 1.350 121 E HN 0.175 nan 8.360 nan 0.000 0.462 122 K N 2.004 122.431 120.400 0.045 0.000 2.404 122 K HA 0.043 4.364 4.320 0.001 0.000 0.271 122 K C -2.021 174.610 176.600 0.051 0.000 1.130 122 K CA -0.414 55.899 56.287 0.043 0.000 1.181 122 K CB -0.955 31.568 32.500 0.039 0.000 0.840 122 K HN 0.275 nan 8.250 nan 0.000 0.483 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.125 63.100 0.042 0.000 0.800 123 P CB 0.000 31.729 31.700 0.048 0.000 0.726