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 1mel_1_M DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 V N 4.877 124.775 119.914 -0.026 0.000 2.398 2 V HA 0.513 4.633 4.120 0.001 0.000 0.286 2 V C -0.383 175.713 176.094 0.004 0.000 1.026 2 V CA -0.575 61.783 62.300 0.096 0.000 0.868 2 V CB 0.867 32.747 31.823 0.095 0.000 0.982 2 V HN 0.571 nan 8.190 nan 0.000 0.443 3 F N 2.041 122.026 119.950 0.058 0.000 2.378 3 F HA 0.682 5.210 4.527 0.001 0.000 0.325 3 F C 1.127 176.819 175.800 -0.180 0.000 1.097 3 F CA 0.108 58.050 58.000 -0.096 0.000 1.079 3 F CB 1.117 39.982 39.000 -0.225 0.000 1.240 3 F HN 0.563 nan 8.300 nan 0.000 0.519 4 G N 0.884 109.674 108.800 -0.018 0.000 2.451 4 G HA2 0.290 4.250 3.960 0.001 0.000 0.303 4 G HA3 0.290 4.250 3.960 0.001 0.000 0.303 4 G C 0.621 175.348 174.900 -0.288 0.000 1.166 4 G CA -0.591 44.463 45.100 -0.076 0.000 0.884 4 G HN 0.745 nan 8.290 nan 0.000 0.514 5 R N 0.065 120.428 120.500 -0.228 0.000 2.103 5 R HA -0.146 4.195 4.340 0.001 0.000 0.234 5 R C 2.336 178.550 176.300 -0.143 0.000 1.132 5 R CA 2.302 58.256 56.100 -0.243 0.000 0.925 5 R CB -0.780 29.596 30.300 0.126 0.000 0.842 5 R HN 0.532 nan 8.270 nan 0.000 0.430 6 c N 0.802 119.379 118.600 -0.039 0.000 2.419 6 c HA -0.038 4.532 4.570 0.001 0.000 0.281 6 c C 2.547 176.629 174.090 -0.013 0.000 1.336 6 c CA 0.771 57.095 56.329 -0.009 0.000 1.770 6 c CB -0.905 41.609 42.510 0.007 0.000 1.929 6 c HN 0.662 nan 8.230 nan 0.000 0.509 7 E N 0.650 120.844 120.200 -0.009 0.000 2.031 7 E HA -0.225 4.125 4.350 0.001 0.000 0.193 7 E C 2.074 178.726 176.600 0.086 0.000 0.994 7 E CA 1.092 57.533 56.400 0.069 0.000 0.800 7 E CB -0.202 29.566 29.700 0.113 0.000 0.752 7 E HN 0.485 nan 8.360 nan 0.000 0.447 8 L N 0.996 122.198 121.223 -0.034 0.000 2.083 8 L HA -0.092 4.248 4.340 0.001 0.000 0.209 8 L C 2.261 179.020 176.870 -0.185 0.000 1.083 8 L CA 2.130 56.786 54.840 -0.307 0.000 0.752 8 L CB -0.763 40.947 42.059 -0.583 0.000 0.899 8 L HN 0.191 nan 8.230 nan 0.000 0.433 9 A N -0.375 122.386 122.820 -0.099 0.000 1.883 9 A HA -0.172 4.148 4.320 0.001 0.000 0.217 9 A C 2.463 180.035 177.584 -0.021 0.000 1.186 9 A CA 2.122 54.143 52.037 -0.027 0.000 0.624 9 A CB -1.274 17.739 19.000 0.023 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.444 10 A N -0.389 122.426 122.820 -0.008 0.000 1.933 10 A HA 0.190 4.510 4.320 0.001 0.000 0.218 10 A C 2.490 180.077 177.584 0.004 0.000 1.175 10 A CA 2.035 54.072 52.037 0.001 0.000 0.628 10 A CB -0.963 18.044 19.000 0.012 0.000 0.814 10 A HN 1.081 nan 8.150 nan 0.000 0.444 11 A N -0.508 122.323 122.820 0.018 0.000 1.902 11 A HA -0.117 4.204 4.320 0.001 0.000 0.217 11 A C 2.242 179.876 177.584 0.083 0.000 1.181 11 A CA 1.795 53.876 52.037 0.073 0.000 0.623 11 A CB -0.515 18.519 19.000 0.056 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -1.159 118.410 119.600 -0.052 0.000 2.254 12 M HA -0.100 4.381 4.480 0.001 0.000 0.265 12 M C 2.219 178.464 176.300 -0.092 0.000 1.066 12 M CA 1.721 56.956 55.300 -0.108 0.000 1.123 12 M CB -0.213 32.287 32.600 -0.166 0.000 1.388 12 M HN 0.473 nan 8.290 nan 0.000 0.425 13 K N 0.721 121.086 120.400 -0.058 0.000 2.001 13 K HA -0.113 4.208 4.320 0.001 0.000 0.208 13 K C 1.961 178.518 176.600 -0.072 0.000 1.048 13 K CA 1.328 57.582 56.287 -0.056 0.000 0.932 13 K CB 0.055 32.539 32.500 -0.026 0.000 0.715 13 K HN 0.185 nan 8.250 nan 0.000 0.437 14 R N -0.712 119.742 120.500 -0.075 0.000 2.159 14 R HA -0.133 4.207 4.340 0.001 0.000 0.237 14 R C 1.456 177.600 176.300 -0.259 0.000 1.131 14 R CA 1.517 57.527 56.100 -0.150 0.000 0.982 14 R CB -0.295 29.904 30.300 -0.169 0.000 0.868 14 R HN 0.397 nan 8.270 nan 0.000 0.453 15 H N -1.262 117.731 119.070 -0.128 0.000 2.526 15 H HA 0.170 4.726 4.556 0.001 0.000 0.274 15 H C 0.986 176.184 175.328 -0.216 0.000 0.999 15 H CA 0.538 56.488 56.048 -0.164 0.000 1.157 15 H CB 0.810 30.462 29.762 -0.184 0.000 1.407 15 H HN 0.430 nan 8.280 nan 0.000 0.568 16 G N 0.451 109.174 108.800 -0.127 0.000 2.143 16 G HA2 -0.288 3.672 3.960 0.001 0.000 0.249 16 G HA3 -0.288 3.672 3.960 0.001 0.000 0.249 16 G C 0.957 175.707 174.900 -0.250 0.000 0.981 16 G CA 0.428 45.434 45.100 -0.157 0.000 0.665 16 G HN 0.428 nan 8.290 nan 0.000 0.528 17 L N -0.011 120.997 121.223 -0.357 0.000 2.395 17 L HA 0.163 4.503 4.340 0.001 0.000 0.218 17 L C 1.271 177.922 176.870 -0.366 0.000 1.130 17 L CA 0.266 54.712 54.840 -0.657 0.000 0.826 17 L CB -0.080 41.366 42.059 -1.022 0.000 0.941 17 L HN 0.194 nan 8.230 nan 0.000 0.451 18 D N 0.886 121.222 120.400 -0.106 0.000 2.390 18 D HA -0.044 4.597 4.640 0.001 0.000 0.249 18 D C 0.599 176.982 176.300 0.138 0.000 1.144 18 D CA 0.287 54.326 54.000 0.066 0.000 0.880 18 D CB 0.382 41.214 40.800 0.052 0.000 1.182 18 D HN 0.032 nan 8.370 nan 0.000 0.451 19 N N 2.184 121.021 118.700 0.229 0.000 2.681 19 N HA -0.328 4.412 4.740 0.001 0.000 0.250 19 N C -0.566 175.071 175.510 0.213 0.000 1.133 19 N CA 0.521 53.688 53.050 0.195 0.000 0.732 19 N CB -1.690 36.860 38.487 0.105 0.000 1.107 19 N HN 0.515 nan 8.380 nan 0.000 0.559 20 Y N 2.210 122.617 120.300 0.178 0.000 2.496 20 Y HA 0.111 4.661 4.550 0.001 0.000 0.334 20 Y C 1.115 177.198 175.900 0.306 0.000 1.080 20 Y CA 0.008 58.199 58.100 0.151 0.000 1.355 20 Y CB 0.510 38.980 38.460 0.016 0.000 1.193 20 Y HN 0.064 nan 8.280 nan 0.000 0.523 21 R N 3.937 124.245 120.500 -0.321 0.000 3.758 21 R HA -0.214 4.127 4.340 0.001 0.000 0.299 21 R C 1.075 177.239 176.300 -0.227 0.000 1.182 21 R CA 0.988 56.934 56.100 -0.256 0.000 0.809 21 R CB -2.371 27.829 30.300 -0.167 0.000 1.249 21 R HN 1.524 nan 8.270 nan 0.000 0.497 22 G N -1.579 107.139 108.800 -0.137 0.000 2.225 22 G HA2 -0.391 3.569 3.960 0.001 0.000 0.254 22 G HA3 -0.391 3.569 3.960 0.001 0.000 0.254 22 G C -0.107 174.675 174.900 -0.197 0.000 0.988 22 G CA 0.451 45.433 45.100 -0.197 0.000 0.625 22 G HN 0.351 nan 8.290 nan 0.000 0.527 23 Y N 3.067 123.455 120.300 0.146 0.000 2.539 23 Y HA 0.482 5.033 4.550 0.001 0.000 0.352 23 Y C 1.419 177.534 175.900 0.358 0.000 1.004 23 Y CA -0.262 57.940 58.100 0.170 0.000 1.278 23 Y CB 0.528 39.011 38.460 0.040 0.000 1.136 23 Y HN 0.385 nan 8.280 nan 0.000 0.528 24 S N 2.285 118.191 115.700 0.344 0.000 2.589 24 S HA 0.027 4.498 4.470 0.001 0.000 0.265 24 S C 1.224 176.096 174.600 0.454 0.000 1.342 24 S CA -0.826 57.568 58.200 0.322 0.000 1.005 24 S CB 0.809 64.133 63.200 0.208 0.000 0.909 24 S HN 0.720 nan 8.310 nan 0.000 0.555 25 L N 2.234 123.674 121.223 0.362 0.000 2.043 25 L HA 0.026 4.366 4.340 0.001 0.000 0.212 25 L C 2.457 179.549 176.870 0.369 0.000 1.075 25 L CA 2.504 57.564 54.840 0.368 0.000 0.752 25 L CB -1.533 40.636 42.059 0.183 0.000 0.891 25 L HN 0.995 nan 8.230 nan 0.000 0.432 26 G N -0.958 108.023 108.800 0.302 0.000 2.499 26 G HA2 -0.317 3.643 3.960 0.001 0.000 0.221 26 G HA3 -0.317 3.643 3.960 0.001 0.000 0.221 26 G C 1.496 176.581 174.900 0.308 0.000 1.109 26 G CA 0.884 46.181 45.100 0.328 0.000 0.749 26 G HN 0.505 nan 8.290 nan 0.000 0.568 27 N N -0.041 118.807 118.700 0.246 0.000 2.142 27 N HA -0.092 4.649 4.740 0.001 0.000 0.186 27 N C 1.943 177.360 175.510 -0.155 0.000 1.023 27 N CA 1.200 54.294 53.050 0.072 0.000 0.852 27 N CB -0.209 38.182 38.487 -0.160 0.000 0.998 27 N HN 0.577 nan 8.380 nan 0.000 0.424 28 W N 0.963 122.219 121.300 -0.074 0.000 2.476 28 W HA 0.053 4.713 4.660 0.000 0.000 0.281 28 W C 2.187 178.607 176.519 -0.165 0.000 1.230 28 W CA -0.101 57.114 57.345 -0.216 0.000 1.287 28 W CB -0.717 28.622 29.460 -0.203 0.000 1.108 28 W HN -0.196 nan 8.180 nan 0.000 0.567 29 V N -0.645 119.371 119.914 0.169 0.000 2.667 29 V HA -0.259 3.861 4.120 0.001 0.000 0.252 29 V C 2.084 178.133 176.094 -0.075 0.000 1.065 29 V CA 1.547 63.927 62.300 0.133 0.000 1.083 29 V CB -0.949 31.019 31.823 0.243 0.000 0.692 29 V HN 0.390 nan 8.190 nan 0.000 0.468 30 c N 0.362 118.863 118.600 -0.166 0.000 2.457 30 c HA 0.043 4.614 4.570 0.001 0.000 0.278 30 c C 3.057 177.027 174.090 -0.200 0.000 1.309 30 c CA 0.742 56.797 56.329 -0.457 0.000 1.735 30 c CB -1.009 41.419 42.510 -0.137 0.000 1.992 30 c HN 0.570 nan 8.230 nan 0.000 0.493 31 A N 0.501 123.256 122.820 -0.107 0.000 1.855 31 A HA 0.119 4.439 4.320 0.001 0.000 0.215 31 A C 2.469 179.921 177.584 -0.221 0.000 1.191 31 A CA 2.121 54.071 52.037 -0.145 0.000 0.613 31 A CB -1.258 17.454 19.000 -0.479 0.000 0.829 31 A HN 0.782 nan 8.150 nan 0.000 0.442 32 A N 0.032 122.702 122.820 -0.250 0.000 1.933 32 A HA -0.164 4.156 4.320 0.001 0.000 0.218 32 A C 2.047 179.417 177.584 -0.356 0.000 1.175 32 A CA 2.443 54.363 52.037 -0.195 0.000 0.628 32 A CB -0.411 18.558 19.000 -0.053 0.000 0.814 32 A HN 0.522 nan 8.150 nan 0.000 0.444 33 K N -0.528 119.489 120.400 -0.639 0.000 2.026 33 K HA -0.088 4.232 4.320 0.001 0.000 0.208 33 K C 1.176 177.195 176.600 -0.969 0.000 1.048 33 K CA 1.876 57.401 56.287 -1.270 0.000 0.929 33 K CB -0.638 30.897 32.500 -1.608 0.000 0.713 33 K HN 0.364 nan 8.250 nan 0.000 0.439 34 F N 0.895 120.589 119.950 -0.426 0.000 2.743 34 F HA 0.195 4.722 4.527 0.001 0.000 0.297 34 F C 1.957 177.661 175.800 -0.160 0.000 1.131 34 F CA 0.414 58.258 58.000 -0.260 0.000 1.426 34 F CB 0.202 39.076 39.000 -0.209 0.000 1.116 34 F HN 0.075 nan 8.300 nan 0.000 0.583 35 E N -0.560 119.627 120.200 -0.022 0.000 2.276 35 E HA -0.010 4.340 4.350 0.001 0.000 0.193 35 E C 1.864 178.462 176.600 -0.003 0.000 0.983 35 E CA 1.302 57.719 56.400 0.029 0.000 0.861 35 E CB 0.123 29.858 29.700 0.058 0.000 0.817 35 E HN 0.417 nan 8.360 nan 0.000 0.485 36 S N -1.196 114.456 115.700 -0.079 0.000 2.612 36 S HA 0.091 4.561 4.470 0.001 0.000 0.278 36 S C 0.646 175.183 174.600 -0.105 0.000 1.082 36 S CA 0.158 58.330 58.200 -0.047 0.000 1.185 36 S CB 0.518 63.723 63.200 0.007 0.000 1.077 36 S HN 0.026 nan 8.310 nan 0.000 0.585 37 N N 0.480 119.010 118.700 -0.283 0.000 2.869 37 N HA -0.172 4.569 4.740 0.001 0.000 0.249 37 N C -0.371 174.962 175.510 -0.295 0.000 1.104 37 N CA 0.963 53.751 53.050 -0.438 0.000 0.760 37 N CB -2.098 36.256 38.487 -0.222 0.000 1.108 37 N HN 0.577 nan 8.380 nan 0.000 0.555 38 F N -3.275 116.657 119.950 -0.031 0.000 2.544 38 F HA -0.226 4.301 4.527 0.000 0.000 0.389 38 F C 0.782 176.675 175.800 0.155 0.000 0.588 38 F CA 0.521 58.556 58.000 0.058 0.000 1.461 38 F CB -1.991 37.076 39.000 0.111 0.000 1.995 38 F HN 0.326 nan 8.300 nan 0.000 0.282 39 N N 1.443 120.280 118.700 0.229 0.000 2.408 39 N HA 0.227 4.967 4.740 0.001 0.000 0.257 39 N C 1.248 176.863 175.510 0.176 0.000 1.064 39 N CA 0.932 54.090 53.050 0.181 0.000 0.952 39 N CB 1.289 39.837 38.487 0.100 0.000 1.093 39 N HN 0.299 nan 8.380 nan 0.000 0.490 40 T N 0.874 115.553 114.554 0.209 0.000 3.055 40 T HA -0.080 4.271 4.350 0.001 0.000 0.265 40 T C 1.203 175.985 174.700 0.137 0.000 1.111 40 T CA 0.881 63.091 62.100 0.184 0.000 1.118 40 T CB 0.108 69.107 68.868 0.219 0.000 0.909 40 T HN 0.398 nan 8.240 nan 0.000 0.501 41 Q N 1.051 120.921 119.800 0.117 0.000 2.360 41 Q HA 0.546 4.886 4.340 0.001 0.000 0.202 41 Q C 0.614 176.671 176.000 0.095 0.000 0.915 41 Q CA -0.099 55.765 55.803 0.102 0.000 0.943 41 Q CB -0.205 28.579 28.738 0.078 0.000 1.064 41 Q HN 0.721 nan 8.270 nan 0.000 0.511 42 A N 0.579 123.452 122.820 0.089 0.000 2.492 42 A HA 0.440 4.760 4.320 0.001 0.000 0.254 42 A C 0.099 177.711 177.584 0.046 0.000 1.091 42 A CA 0.309 52.382 52.037 0.059 0.000 0.768 42 A CB -0.039 18.991 19.000 0.050 0.000 1.028 42 A HN 0.335 nan 8.150 nan 0.000 0.498 43 T N -0.053 114.495 114.554 -0.010 0.000 2.906 43 T HA 0.642 4.992 4.350 0.001 0.000 0.295 43 T C -0.851 173.777 174.700 -0.120 0.000 1.061 43 T CA -0.876 61.142 62.100 -0.136 0.000 1.000 43 T CB 1.565 70.330 68.868 -0.171 0.000 1.103 43 T HN 0.606 nan 8.240 nan 0.000 0.486 44 N N 0.601 119.198 118.700 -0.173 0.000 2.558 44 N HA 0.324 5.065 4.740 0.001 0.000 0.285 44 N C -0.871 174.568 175.510 -0.119 0.000 1.112 44 N CA -0.601 52.391 53.050 -0.097 0.000 0.857 44 N CB 1.367 39.826 38.487 -0.048 0.000 1.376 44 N HN 0.552 nan 8.380 nan 0.000 0.526 45 R N 2.049 122.495 120.500 -0.091 0.000 2.543 45 R HA 0.306 4.646 4.340 0.001 0.000 0.277 45 R C -0.211 176.067 176.300 -0.037 0.000 1.074 45 R CA -0.307 55.751 56.100 -0.071 0.000 1.076 45 R CB 0.419 30.692 30.300 -0.044 0.000 0.993 45 R HN 0.568 nan 8.270 nan 0.000 0.459 46 N N -0.045 118.641 118.700 -0.024 0.000 2.483 46 N HA 0.098 4.839 4.740 0.001 0.000 0.285 46 N C 0.961 176.472 175.510 0.001 0.000 1.210 46 N CA -0.354 52.694 53.050 -0.004 0.000 0.931 46 N CB 1.331 39.825 38.487 0.012 0.000 1.220 46 N HN 0.556 nan 8.380 nan 0.000 0.542 47 T N -3.068 111.490 114.554 0.007 0.000 3.035 47 T HA -0.122 4.229 4.350 0.001 0.000 0.268 47 T C 0.754 175.458 174.700 0.007 0.000 1.109 47 T CA 0.867 62.971 62.100 0.006 0.000 1.119 47 T CB -0.205 68.668 68.868 0.008 0.000 0.900 47 T HN 0.595 nan 8.240 nan 0.000 0.503 48 D N 0.520 120.927 120.400 0.010 0.000 2.339 48 D HA 0.221 4.862 4.640 0.001 0.000 0.217 48 D C 1.646 177.944 176.300 -0.002 0.000 1.050 48 D CA 0.586 54.590 54.000 0.006 0.000 0.856 48 D CB -0.415 40.394 40.800 0.015 0.000 0.922 48 D HN 0.572 nan 8.370 nan 0.000 0.518 49 G N 0.576 109.376 108.800 0.000 0.000 2.258 49 G HA2 -0.298 3.663 3.960 0.001 0.000 0.233 49 G HA3 -0.298 3.663 3.960 0.001 0.000 0.233 49 G C 0.500 175.404 174.900 0.007 0.000 1.006 49 G CA 0.384 45.484 45.100 -0.001 0.000 0.620 49 G HN 0.778 nan 8.290 nan 0.000 0.511 50 S N -0.217 115.489 115.700 0.010 0.000 2.655 50 S HA 0.757 5.227 4.470 0.001 0.000 0.265 50 S C -0.050 174.559 174.600 0.015 0.000 1.240 50 S CA 0.755 58.973 58.200 0.030 0.000 0.986 50 S CB 2.019 65.241 63.200 0.037 0.000 0.985 50 S HN 0.797 nan 8.310 nan 0.000 0.562 51 T N 1.119 115.683 114.554 0.017 0.000 2.912 51 T HA 0.467 4.817 4.350 0.001 0.000 0.299 51 T C -1.770 172.795 174.700 -0.225 0.000 1.052 51 T CA -0.701 61.296 62.100 -0.172 0.000 0.996 51 T CB 1.498 70.144 68.868 -0.369 0.000 1.070 51 T HN 0.606 nan 8.240 nan 0.000 0.465 52 D N 1.644 121.890 120.400 -0.256 0.000 2.232 52 D HA 0.434 5.074 4.640 0.001 0.000 0.242 52 D C -0.835 175.323 176.300 -0.236 0.000 1.093 52 D CA 0.022 53.970 54.000 -0.087 0.000 0.845 52 D CB 0.775 41.580 40.800 0.008 0.000 1.124 52 D HN 0.382 nan 8.370 nan 0.000 0.467 53 Y N 0.585 120.950 120.300 0.108 0.000 2.487 53 Y HA 0.529 5.080 4.550 0.001 0.000 0.337 53 Y C 1.359 177.316 175.900 0.096 0.000 1.076 53 Y CA -0.451 57.705 58.100 0.093 0.000 1.115 53 Y CB 1.774 40.286 38.460 0.086 0.000 1.235 53 Y HN 0.595 nan 8.280 nan 0.000 0.468 54 G N 1.570 110.523 108.800 0.256 0.000 2.752 54 G HA2 -0.333 3.628 3.960 0.001 0.000 0.234 54 G HA3 -0.333 3.628 3.960 0.001 0.000 0.234 54 G C 0.707 175.686 174.900 0.130 0.000 1.367 54 G CA 0.143 45.348 45.100 0.175 0.000 0.879 54 G HN 0.904 nan 8.290 nan 0.000 0.563 55 I N -0.525 120.107 120.570 0.103 0.000 2.335 55 I HA -0.052 4.118 4.170 0.001 0.000 0.251 55 I C 2.063 178.204 176.117 0.040 0.000 1.129 55 I CA 1.715 63.055 61.300 0.067 0.000 1.402 55 I CB -0.106 37.915 38.000 0.035 0.000 1.069 55 I HN 0.376 nan 8.210 nan 0.000 0.424 56 L N 0.415 121.687 121.223 0.082 0.000 2.857 56 L HA 0.189 4.529 4.340 0.001 0.000 0.249 56 L C 0.036 177.115 176.870 0.347 0.000 1.172 56 L CA -0.183 54.733 54.840 0.126 0.000 0.980 56 L CB 0.195 42.313 42.059 0.100 0.000 1.299 56 L HN 0.176 nan 8.230 nan 0.000 0.535 57 Q N 1.319 121.260 119.800 0.234 0.000 2.437 57 Q HA -0.191 4.149 4.340 0.001 0.000 0.354 57 Q C -0.172 175.980 176.000 0.254 0.000 1.402 57 Q CA 1.014 56.950 55.803 0.221 0.000 1.020 57 Q CB -1.506 27.343 28.738 0.184 0.000 1.220 57 Q HN 0.491 nan 8.270 nan 0.000 0.368 58 I N 1.080 121.812 120.570 0.270 0.000 2.496 58 I HA 0.066 4.236 4.170 0.001 0.000 0.285 58 I C 1.308 177.634 176.117 0.350 0.000 1.080 58 I CA -0.110 61.350 61.300 0.266 0.000 1.404 58 I CB 0.598 38.739 38.000 0.235 0.000 1.403 58 I HN 0.183 nan 8.210 nan 0.000 0.539 59 N N 3.985 122.940 118.700 0.424 0.000 2.497 59 N HA -0.022 4.719 4.740 0.001 0.000 0.271 59 N C 0.947 176.675 175.510 0.362 0.000 1.142 59 N CA 0.017 53.296 53.050 0.383 0.000 0.965 59 N CB 1.204 39.924 38.487 0.388 0.000 1.077 59 N HN 0.693 nan 8.380 nan 0.000 0.462 60 S N 3.131 119.008 115.700 0.296 0.000 2.607 60 S HA 0.001 4.472 4.470 0.001 0.000 0.224 60 S C 1.472 176.113 174.600 0.068 0.000 0.969 60 S CA 0.255 58.594 58.200 0.233 0.000 0.927 60 S CB 0.117 63.527 63.200 0.350 0.000 0.772 60 S HN 0.695 nan 8.310 nan 0.000 0.533 61 R N -1.183 119.316 120.500 -0.003 0.000 2.225 61 R HA 0.258 4.598 4.340 0.001 0.000 0.194 61 R C 1.026 177.016 176.300 -0.517 0.000 0.957 61 R CA 0.427 56.372 56.100 -0.258 0.000 1.042 61 R CB 0.097 30.203 30.300 -0.324 0.000 1.004 61 R HN 0.541 nan 8.270 nan 0.000 0.509 62 W N -1.421 119.726 121.300 -0.254 0.000 3.008 62 W HA 0.211 4.871 4.660 0.000 0.000 0.259 62 W C 1.399 177.503 176.519 -0.691 0.000 1.045 62 W CA -0.267 56.724 57.345 -0.591 0.000 1.814 62 W CB -0.502 28.395 29.460 -0.939 0.000 1.089 62 W HN -0.027 nan 8.180 nan 0.000 0.606 63 W N 0.253 121.695 121.300 0.237 0.000 2.526 63 W HA 0.106 4.767 4.660 0.001 0.000 0.294 63 W C 1.379 177.946 176.519 0.080 0.000 1.181 63 W CA 0.847 58.272 57.345 0.134 0.000 1.373 63 W CB -0.903 28.621 29.460 0.107 0.000 1.112 63 W HN -0.246 nan 8.180 nan 0.000 0.545 64 c N -1.022 117.723 118.600 0.241 0.000 2.857 64 c HA 0.613 5.184 4.570 0.001 0.000 0.397 64 c C -0.269 173.849 174.090 0.046 0.000 1.558 64 c CA -1.052 55.349 56.329 0.121 0.000 1.694 64 c CB 0.976 43.537 42.510 0.086 0.000 2.120 64 c HN 0.326 nan 8.230 nan 0.000 0.475 65 N N 0.784 119.483 118.700 -0.003 0.000 2.519 65 N HA 0.219 4.959 4.740 0.001 0.000 0.286 65 N C -0.959 174.523 175.510 -0.047 0.000 1.079 65 N CA -0.039 52.999 53.050 -0.020 0.000 0.878 65 N CB 1.421 39.894 38.487 -0.024 0.000 1.375 65 N HN 0.895 nan 8.380 nan 0.000 0.514 66 D N 2.863 123.250 120.400 -0.023 0.000 2.342 66 D HA 0.177 4.817 4.640 0.001 0.000 0.221 66 D C 1.314 177.614 176.300 -0.000 0.000 1.101 66 D CA 0.435 54.416 54.000 -0.031 0.000 0.837 66 D CB -0.125 40.714 40.800 0.064 0.000 0.938 66 D HN 0.837 nan 8.370 nan 0.000 0.508 67 G N 1.249 110.044 108.800 -0.008 0.000 2.412 67 G HA2 -0.479 3.481 3.960 0.001 0.000 0.252 67 G HA3 -0.479 3.481 3.960 0.001 0.000 0.252 67 G C 1.493 176.394 174.900 0.003 0.000 1.038 67 G CA 0.566 45.663 45.100 -0.006 0.000 0.628 67 G HN 0.456 nan 8.290 nan 0.000 0.531 68 R N 0.395 120.907 120.500 0.021 0.000 2.210 68 R HA 0.239 4.579 4.340 0.001 0.000 0.203 68 R C 0.620 176.926 176.300 0.011 0.000 1.010 68 R CA 1.163 57.277 56.100 0.023 0.000 1.008 68 R CB 0.136 30.464 30.300 0.047 0.000 0.923 68 R HN 0.392 nan 8.270 nan 0.000 0.469 69 T N 2.740 117.298 114.554 0.008 0.000 2.744 69 T HA 0.348 4.698 4.350 0.001 0.000 0.291 69 T C -2.425 172.245 174.700 -0.049 0.000 0.957 69 T CA -1.537 60.551 62.100 -0.019 0.000 1.002 69 T CB 1.780 70.638 68.868 -0.016 0.000 0.919 69 T HN -0.127 nan 8.240 nan 0.000 0.468 70 P HA 0.446 nan 4.420 nan 0.000 0.282 70 P C 0.868 178.100 177.300 -0.112 0.000 1.249 70 P CA -0.049 63.007 63.100 -0.072 0.000 0.806 70 P CB 0.722 32.387 31.700 -0.059 0.000 0.984 71 G N 1.224 109.952 108.800 -0.120 0.000 2.198 71 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 71 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 71 G C 0.375 175.130 174.900 -0.242 0.000 1.025 71 G CA 0.297 45.297 45.100 -0.166 0.000 0.769 71 G HN 0.729 nan 8.290 nan 0.000 0.507 72 S N -0.368 115.211 115.700 -0.202 0.000 2.510 72 S HA 0.444 4.914 4.470 0.001 0.000 0.279 72 S C 1.976 176.436 174.600 -0.233 0.000 1.284 72 S CA -0.234 57.825 58.200 -0.235 0.000 1.059 72 S CB 0.595 63.715 63.200 -0.133 0.000 0.901 72 S HN 0.349 nan 8.310 nan 0.000 0.491 73 R N 3.761 124.070 120.500 -0.319 0.000 2.075 73 R HA -0.012 4.329 4.340 0.001 0.000 0.232 73 R C 0.857 177.081 176.300 -0.126 0.000 1.126 73 R CA 1.018 56.981 56.100 -0.229 0.000 0.963 73 R CB -1.383 28.764 30.300 -0.255 0.000 0.858 73 R HN 0.981 nan 8.270 nan 0.000 0.435 74 N N 0.509 119.146 118.700 -0.105 0.000 2.756 74 N HA -0.165 4.575 4.740 0.001 0.000 0.248 74 N C 0.295 175.823 175.510 0.030 0.000 1.062 74 N CA -0.123 52.918 53.050 -0.016 0.000 0.696 74 N CB -0.757 37.720 38.487 -0.016 0.000 0.946 74 N HN 0.135 nan 8.380 nan 0.000 0.548 75 L N -1.093 120.147 121.223 0.029 0.000 2.353 75 L HA -0.139 4.201 4.340 0.001 0.000 0.220 75 L C 2.145 179.164 176.870 0.248 0.000 1.133 75 L CA 0.986 55.893 54.840 0.112 0.000 0.798 75 L CB -0.137 41.931 42.059 0.016 0.000 0.922 75 L HN 0.511 nan 8.230 nan 0.000 0.445 76 c N -0.894 117.878 118.600 0.288 0.000 2.673 76 c HA 0.096 4.667 4.570 0.001 0.000 0.264 76 c C 1.261 175.428 174.090 0.128 0.000 1.304 76 c CA -0.360 56.108 56.329 0.232 0.000 1.727 76 c CB -1.625 41.037 42.510 0.253 0.000 1.932 76 c HN 0.722 nan 8.230 nan 0.000 0.563 77 N N 1.138 119.900 118.700 0.102 0.000 2.648 77 N HA -0.192 4.549 4.740 0.001 0.000 0.265 77 N C -0.724 174.812 175.510 0.045 0.000 1.100 77 N CA 0.554 53.639 53.050 0.058 0.000 0.715 77 N CB -0.859 37.658 38.487 0.050 0.000 0.881 77 N HN 0.769 nan 8.380 nan 0.000 0.548 78 I N -2.947 117.647 120.570 0.041 0.000 2.828 78 I HA 0.570 4.740 4.170 0.001 0.000 0.295 78 I C -2.907 173.210 176.117 -0.001 0.000 1.459 78 I CA -2.041 59.272 61.300 0.021 0.000 1.015 78 I CB 2.285 40.301 38.000 0.028 0.000 1.345 78 I HN -0.200 nan 8.210 nan 0.000 0.449 79 P HA 0.188 nan 4.420 nan 0.000 0.276 79 P C 0.525 177.760 177.300 -0.109 0.000 1.230 79 P CA -0.210 62.853 63.100 -0.061 0.000 0.776 79 P CB 1.450 33.118 31.700 -0.054 0.000 0.888 80 c N 1.718 120.196 118.600 -0.203 0.000 2.411 80 c HA -0.134 4.436 4.570 0.001 0.000 0.279 80 c C 2.831 176.680 174.090 -0.402 0.000 1.288 80 c CA 1.816 57.910 56.329 -0.392 0.000 1.764 80 c CB -1.913 40.084 42.510 -0.855 0.000 1.974 80 c HN 0.676 nan 8.230 nan 0.000 0.498 81 S N 1.753 117.278 115.700 -0.293 0.000 2.465 81 S HA -0.087 4.384 4.470 0.001 0.000 0.241 81 S C 1.851 176.408 174.600 -0.072 0.000 1.000 81 S CA 1.190 59.296 58.200 -0.157 0.000 0.964 81 S CB -0.442 62.700 63.200 -0.096 0.000 0.763 81 S HN 0.695 nan 8.310 nan 0.000 0.512 82 A N 2.228 125.008 122.820 -0.067 0.000 1.930 82 A HA 0.199 4.519 4.320 0.001 0.000 0.217 82 A C 2.068 179.647 177.584 -0.008 0.000 1.175 82 A CA 1.004 53.025 52.037 -0.027 0.000 0.627 82 A CB -0.738 18.248 19.000 -0.023 0.000 0.815 82 A HN 0.569 nan 8.150 nan 0.000 0.443 83 L N -0.769 120.450 121.223 -0.007 0.000 2.622 83 L HA 0.066 4.406 4.340 0.001 0.000 0.233 83 L C 1.348 178.263 176.870 0.076 0.000 1.156 83 L CA 0.210 55.074 54.840 0.040 0.000 0.866 83 L CB -0.349 41.757 42.059 0.078 0.000 0.980 83 L HN 0.302 nan 8.230 nan 0.000 0.448 84 L N -1.034 120.227 121.223 0.064 0.000 2.693 84 L HA 0.162 4.503 4.340 0.001 0.000 0.235 84 L C 1.270 178.184 176.870 0.074 0.000 1.127 84 L CA -0.247 54.648 54.840 0.092 0.000 0.914 84 L CB 0.203 42.325 42.059 0.105 0.000 1.193 84 L HN 0.243 nan 8.230 nan 0.000 0.502 85 S N -1.509 114.223 115.700 0.054 0.000 2.596 85 S HA 0.097 4.567 4.470 0.001 0.000 0.260 85 S C 1.255 175.901 174.600 0.077 0.000 1.336 85 S CA -0.431 57.799 58.200 0.051 0.000 0.993 85 S CB 1.428 64.648 63.200 0.033 0.000 0.923 85 S HN 0.055 nan 8.310 nan 0.000 0.567 86 S N 0.051 115.791 115.700 0.066 0.000 2.453 86 S HA 0.002 4.472 4.470 0.001 0.000 0.231 86 S C 0.306 174.993 174.600 0.144 0.000 1.005 86 S CA 0.834 59.083 58.200 0.082 0.000 0.949 86 S CB -0.456 62.754 63.200 0.016 0.000 0.774 86 S HN 0.813 nan 8.310 nan 0.000 0.510 87 D N 0.705 121.162 120.400 0.095 0.000 2.249 87 D HA 0.256 4.896 4.640 0.001 0.000 0.246 87 D C 0.924 177.234 176.300 0.018 0.000 1.114 87 D CA -0.327 53.722 54.000 0.082 0.000 0.854 87 D CB 0.697 41.530 40.800 0.054 0.000 1.132 87 D HN 0.225 nan 8.370 nan 0.000 0.461 88 I N 0.550 121.088 120.570 -0.053 0.000 3.680 88 I HA 0.073 4.243 4.170 0.001 0.000 0.306 88 I C 1.023 176.935 176.117 -0.342 0.000 1.260 88 I CA -0.073 61.113 61.300 -0.189 0.000 1.201 88 I CB -0.132 37.698 38.000 -0.284 0.000 1.009 88 I HN 0.147 nan 8.210 nan 0.000 0.467 89 T N 1.602 115.969 114.554 -0.312 0.000 2.708 89 T HA -0.138 4.212 4.350 0.001 0.000 0.266 89 T C 2.125 176.726 174.700 -0.165 0.000 1.037 89 T CA 1.899 63.819 62.100 -0.301 0.000 1.146 89 T CB -0.234 68.597 68.868 -0.061 0.000 0.865 89 T HN 0.633 nan 8.240 nan 0.000 0.435 90 A N 0.976 123.741 122.820 -0.091 0.000 1.969 90 A HA -0.032 4.289 4.320 0.001 0.000 0.218 90 A C 2.601 180.154 177.584 -0.052 0.000 1.169 90 A CA 1.668 53.675 52.037 -0.051 0.000 0.635 90 A CB -0.719 18.268 19.000 -0.022 0.000 0.810 90 A HN 0.408 nan 8.150 nan 0.000 0.445 91 S N -0.612 115.045 115.700 -0.072 0.000 2.345 91 S HA -0.106 4.365 4.470 0.001 0.000 0.220 91 S C 1.960 176.506 174.600 -0.090 0.000 1.031 91 S CA 1.319 59.489 58.200 -0.049 0.000 0.996 91 S CB -0.412 62.756 63.200 -0.052 0.000 0.882 91 S HN 0.337 nan 8.310 nan 0.000 0.445 92 V N 3.195 122.997 119.914 -0.187 0.000 2.231 92 V HA -0.235 3.885 4.120 0.001 0.000 0.248 92 V C 2.076 178.045 176.094 -0.209 0.000 1.054 92 V CA 1.932 64.082 62.300 -0.249 0.000 1.015 92 V CB -0.925 30.685 31.823 -0.355 0.000 0.638 92 V HN 0.427 nan 8.190 nan 0.000 0.444 93 N N -0.714 117.891 118.700 -0.158 0.000 2.205 93 N HA -0.195 4.545 4.740 0.001 0.000 0.186 93 N C 1.769 177.231 175.510 -0.079 0.000 1.015 93 N CA 1.762 54.740 53.050 -0.119 0.000 0.862 93 N CB -0.974 37.473 38.487 -0.066 0.000 0.986 93 N HN 0.621 nan 8.380 nan 0.000 0.429 94 c N 0.609 119.179 118.600 -0.050 0.000 2.486 94 c HA 0.255 4.825 4.570 0.001 0.000 0.279 94 c C 2.736 176.781 174.090 -0.074 0.000 1.302 94 c CA 0.761 57.076 56.329 -0.024 0.000 1.720 94 c CB -1.190 41.331 42.510 0.019 0.000 2.030 94 c HN 0.462 nan 8.230 nan 0.000 0.490 95 A N 0.706 123.514 122.820 -0.019 0.000 1.908 95 A HA -0.225 4.095 4.320 0.001 0.000 0.218 95 A C 2.192 179.856 177.584 0.132 0.000 1.181 95 A CA 2.047 54.169 52.037 0.142 0.000 0.627 95 A CB -0.637 18.445 19.000 0.138 0.000 0.818 95 A HN 0.767 nan 8.150 nan 0.000 0.445 96 K N -0.586 119.784 120.400 -0.049 0.000 2.147 96 K HA -0.162 4.159 4.320 0.001 0.000 0.205 96 K C 2.113 178.771 176.600 0.097 0.000 1.049 96 K CA 1.584 57.828 56.287 -0.072 0.000 0.936 96 K CB -0.077 32.164 32.500 -0.432 0.000 0.722 96 K HN 0.469 nan 8.250 nan 0.000 0.446 97 K N 1.659 122.067 120.400 0.013 0.000 2.103 97 K HA -0.036 4.284 4.320 0.001 0.000 0.204 97 K C 1.702 178.283 176.600 -0.032 0.000 1.052 97 K CA 1.030 57.345 56.287 0.047 0.000 0.945 97 K CB -0.094 32.449 32.500 0.072 0.000 0.722 97 K HN 0.030 nan 8.250 nan 0.000 0.443 98 I N 0.121 120.518 120.570 -0.289 0.000 2.142 98 I HA -0.249 3.922 4.170 0.001 0.000 0.240 98 I C 2.037 178.043 176.117 -0.185 0.000 1.078 98 I CA 1.035 61.971 61.300 -0.607 0.000 1.343 98 I CB -0.236 37.146 38.000 -1.030 0.000 1.046 98 I HN -0.032 nan 8.210 nan 0.000 0.405 99 V N 0.281 120.219 119.914 0.039 0.000 2.594 99 V HA -0.186 3.934 4.120 0.001 0.000 0.253 99 V C 1.618 177.808 176.094 0.160 0.000 1.069 99 V CA 1.032 63.418 62.300 0.143 0.000 1.082 99 V CB -0.459 31.588 31.823 0.373 0.000 0.680 99 V HN 0.315 nan 8.190 nan 0.000 0.469 100 S N -0.775 115.040 115.700 0.191 0.000 2.618 100 S HA -0.011 4.460 4.470 0.001 0.000 0.254 100 S C 1.079 175.743 174.600 0.106 0.000 1.284 100 S CA 0.059 58.354 58.200 0.157 0.000 0.975 100 S CB -0.078 63.233 63.200 0.184 0.000 1.022 100 S HN 0.654 nan 8.310 nan 0.000 0.571 101 D N -0.239 120.218 120.400 0.096 0.000 3.018 101 D HA -0.197 4.443 4.640 0.001 0.000 0.224 101 D C 0.704 177.041 176.300 0.062 0.000 1.185 101 D CA 1.325 55.375 54.000 0.084 0.000 0.858 101 D CB -1.250 39.618 40.800 0.113 0.000 1.112 101 D HN 1.090 nan 8.370 nan 0.000 0.415 102 G N 0.016 108.849 108.800 0.055 0.000 2.160 102 G HA2 -0.393 3.568 3.960 0.001 0.000 0.251 102 G HA3 -0.393 3.568 3.960 0.001 0.000 0.251 102 G C 0.728 175.652 174.900 0.040 0.000 1.008 102 G CA 0.897 46.023 45.100 0.044 0.000 0.724 102 G HN 0.502 nan 8.290 nan 0.000 0.514 103 N N 0.338 119.060 118.700 0.037 0.000 2.305 103 N HA 0.381 5.121 4.740 0.001 0.000 0.179 103 N C 1.711 177.217 175.510 -0.007 0.000 1.019 103 N CA 2.516 55.569 53.050 0.005 0.000 0.869 103 N CB -0.155 38.323 38.487 -0.015 0.000 1.000 103 N HN 1.778 nan 8.380 nan 0.000 0.431 104 G N 0.176 108.981 108.800 0.008 0.000 2.796 104 G HA2 -0.282 3.679 3.960 0.001 0.000 0.226 104 G HA3 -0.282 3.679 3.960 0.001 0.000 0.226 104 G C 0.405 175.140 174.900 -0.274 0.000 1.381 104 G CA 0.133 45.221 45.100 -0.021 0.000 0.867 104 G HN 0.250 nan 8.290 nan 0.000 0.552 105 M N 0.913 120.071 119.600 -0.736 0.000 2.659 105 M HA 0.030 4.511 4.480 0.001 0.000 0.243 105 M C 1.907 178.045 176.300 -0.269 0.000 1.111 105 M CA 0.311 55.057 55.300 -0.924 0.000 1.070 105 M CB -0.273 30.899 32.600 -2.380 0.000 1.525 105 M HN 0.495 nan 8.290 nan 0.000 0.517 106 N N 0.868 119.563 118.700 -0.009 0.000 2.609 106 N HA -0.035 4.706 4.740 0.001 0.000 0.190 106 N C 1.559 177.105 175.510 0.061 0.000 1.157 106 N CA 0.747 53.930 53.050 0.222 0.000 0.918 106 N CB 0.051 38.641 38.487 0.172 0.000 0.978 106 N HN 0.361 nan 8.380 nan 0.000 0.448 107 A N 0.395 123.152 122.820 -0.105 0.000 1.933 107 A HA -0.101 4.220 4.320 0.001 0.000 0.218 107 A C 0.787 178.162 177.584 -0.349 0.000 1.175 107 A CA 0.554 52.389 52.037 -0.336 0.000 0.628 107 A CB -0.231 18.354 19.000 -0.692 0.000 0.814 107 A HN 0.285 nan 8.150 nan 0.000 0.444 108 W N 0.348 121.619 121.300 -0.047 0.000 2.332 108 W HA 0.375 5.036 4.660 0.001 0.000 0.306 108 W C 0.604 177.174 176.519 0.084 0.000 1.149 108 W CA -0.676 56.676 57.345 0.013 0.000 1.271 108 W CB 1.094 30.554 29.460 0.001 0.000 1.243 108 W HN 0.013 nan 8.180 nan 0.000 0.459 109 V N 3.647 123.671 119.914 0.183 0.000 2.515 109 V HA -0.279 3.842 4.120 0.001 0.000 0.250 109 V C 2.238 178.390 176.094 0.097 0.000 1.058 109 V CA 2.285 64.654 62.300 0.115 0.000 1.064 109 V CB -0.928 30.924 31.823 0.048 0.000 0.675 109 V HN 0.707 nan 8.190 nan 0.000 0.461 110 A N -0.818 122.086 122.820 0.140 0.000 2.015 110 A HA -0.241 4.079 4.320 0.001 0.000 0.219 110 A C 1.918 179.506 177.584 0.006 0.000 1.163 110 A CA 1.622 53.690 52.037 0.053 0.000 0.646 110 A CB -0.713 18.355 19.000 0.113 0.000 0.806 110 A HN 0.759 nan 8.150 nan 0.000 0.448 111 W N 0.643 121.934 121.300 -0.016 0.000 2.407 111 W HA -0.092 4.568 4.660 0.000 0.000 0.305 111 W C 2.297 178.764 176.519 -0.086 0.000 1.196 111 W CA 1.597 58.892 57.345 -0.083 0.000 1.311 111 W CB -0.291 29.113 29.460 -0.092 0.000 1.135 111 W HN 0.275 nan 8.180 nan 0.000 0.514 112 R N 0.441 120.886 120.500 -0.092 0.000 2.094 112 R HA -0.238 4.102 4.340 0.001 0.000 0.239 112 R C 1.911 177.988 176.300 -0.371 0.000 1.137 112 R CA 2.260 58.188 56.100 -0.286 0.000 0.943 112 R CB -0.750 29.546 30.300 -0.006 0.000 0.850 112 R HN 0.234 nan 8.270 nan 0.000 0.433 113 N N -0.150 118.395 118.700 -0.258 0.000 2.207 113 N HA -0.082 4.659 4.740 0.001 0.000 0.182 113 N C 1.589 176.890 175.510 -0.348 0.000 1.020 113 N CA 1.020 53.915 53.050 -0.258 0.000 0.858 113 N CB -0.073 38.302 38.487 -0.188 0.000 0.991 113 N HN 0.236 nan 8.380 nan 0.000 0.427 114 R N -0.290 119.929 120.500 -0.468 0.000 2.265 114 R HA 0.274 4.614 4.340 0.001 0.000 0.194 114 R C 1.533 177.527 176.300 -0.509 0.000 0.931 114 R CA 0.203 55.916 56.100 -0.645 0.000 1.032 114 R CB -0.459 29.021 30.300 -1.366 0.000 0.980 114 R HN 0.288 nan 8.270 nan 0.000 0.497 115 c N 0.196 118.476 118.600 -0.534 0.000 2.553 115 c HA 0.258 4.829 4.570 0.001 0.000 0.447 115 c C 1.143 174.863 174.090 -0.617 0.000 1.351 115 c CA -0.716 55.344 56.329 -0.448 0.000 2.354 115 c CB 0.362 42.669 42.510 -0.338 0.000 2.905 115 c HN 0.274 nan 8.230 nan 0.000 0.554 116 K N 1.456 121.145 120.400 -1.186 0.000 2.491 116 K HA 0.287 4.607 4.320 0.001 0.000 0.279 116 K C 1.135 177.485 176.600 -0.417 0.000 1.026 116 K CA 1.329 57.020 56.287 -0.993 0.000 1.070 116 K CB -0.175 31.639 32.500 -1.143 0.000 0.887 116 K HN 0.707 nan 8.250 nan 0.000 0.481 117 G N 2.773 111.451 108.800 -0.203 0.000 2.159 117 G HA2 -0.237 3.723 3.960 0.001 0.000 0.256 117 G HA3 -0.237 3.723 3.960 0.001 0.000 0.256 117 G C 0.112 174.974 174.900 -0.064 0.000 0.977 117 G CA 0.602 45.640 45.100 -0.103 0.000 0.652 117 G HN 0.666 nan 8.290 nan 0.000 0.531 118 T N -0.418 114.105 114.554 -0.052 0.000 2.922 118 T HA 0.498 4.848 4.350 0.001 0.000 0.281 118 T C -0.102 174.637 174.700 0.064 0.000 1.005 118 T CA 0.065 62.169 62.100 0.007 0.000 0.982 118 T CB 1.514 70.398 68.868 0.028 0.000 1.158 118 T HN 0.076 nan 8.240 nan 0.000 0.566 119 D N 1.893 122.339 120.400 0.077 0.000 2.688 119 D HA 0.099 4.739 4.640 0.001 0.000 0.228 119 D C 1.601 177.992 176.300 0.152 0.000 1.116 119 D CA -0.435 53.614 54.000 0.082 0.000 1.023 119 D CB -0.567 40.253 40.800 0.033 0.000 1.100 119 D HN 0.355 nan 8.370 nan 0.000 0.487 120 V N 0.620 120.670 119.914 0.227 0.000 2.688 120 V HA -0.225 3.895 4.120 0.001 0.000 0.256 120 V C 1.888 178.195 176.094 0.355 0.000 1.084 120 V CA 1.313 63.847 62.300 0.389 0.000 1.103 120 V CB -0.743 31.282 31.823 0.337 0.000 0.688 120 V HN 0.243 nan 8.190 nan 0.000 0.480 121 Q N 0.609 120.529 119.800 0.200 0.000 2.488 121 Q HA 0.263 4.603 4.340 0.001 0.000 0.211 121 Q C 2.085 178.128 176.000 0.072 0.000 0.967 121 Q CA 1.075 56.968 55.803 0.150 0.000 0.926 121 Q CB -0.519 28.281 28.738 0.103 0.000 0.992 121 Q HN 0.800 nan 8.270 nan 0.000 0.506 122 A N -1.177 121.634 122.820 -0.015 0.000 2.119 122 A HA -0.114 4.206 4.320 0.001 0.000 0.217 122 A C 1.201 178.567 177.584 -0.365 0.000 1.153 122 A CA 0.596 52.503 52.037 -0.218 0.000 0.692 122 A CB -0.680 18.120 19.000 -0.332 0.000 0.799 122 A HN 0.604 nan 8.150 nan 0.000 0.458 123 W N -0.091 121.266 121.300 0.095 0.000 2.678 123 W HA 0.144 4.804 4.660 0.000 0.000 0.256 123 W C 1.557 178.127 176.519 0.085 0.000 1.280 123 W CA 0.792 58.201 57.345 0.108 0.000 1.345 123 W CB -0.017 29.528 29.460 0.142 0.000 1.118 123 W HN 0.465 nan 8.180 nan 0.000 0.629 124 I N -2.556 118.127 120.570 0.188 0.000 4.147 124 I HA 0.350 4.520 4.170 0.001 0.000 0.329 124 I C 0.863 177.017 176.117 0.061 0.000 1.424 124 I CA -0.601 60.775 61.300 0.128 0.000 1.127 124 I CB -0.266 37.815 38.000 0.134 0.000 1.128 124 I HN -0.333 nan 8.210 nan 0.000 0.417 125 R N 2.356 122.870 120.500 0.023 0.000 2.449 125 R HA 0.365 4.706 4.340 0.001 0.000 0.296 125 R C 1.136 177.430 176.300 -0.010 0.000 1.047 125 R CA 1.352 57.450 56.100 -0.002 0.000 1.018 125 R CB 0.370 30.651 30.300 -0.031 0.000 0.962 125 R HN 0.578 nan 8.270 nan 0.000 0.428 126 G N 2.616 111.416 108.800 -0.001 0.000 2.175 126 G HA2 -0.277 3.683 3.960 0.001 0.000 0.244 126 G HA3 -0.277 3.683 3.960 0.001 0.000 0.244 126 G C 0.199 175.102 174.900 0.004 0.000 0.982 126 G CA -0.018 45.080 45.100 -0.003 0.000 0.641 126 G HN 0.665 nan 8.290 nan 0.000 0.527 127 c N 0.000 118.608 118.600 0.013 0.000 2.653 127 c HA 0.000 4.570 4.570 0.001 0.000 0.325 127 c CA 0.000 56.339 56.329 0.016 0.000 1.963 127 c CB 0.000 42.526 42.510 0.026 0.000 2.134 127 c HN 0.000 nan 8.230 nan 0.000 0.568