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 1ml7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 c N 1.054 119.641 118.600 -0.022 0.000 2.459 2 c HA 0.702 5.273 4.570 0.001 0.000 0.374 2 c C 1.872 175.988 174.090 0.044 0.000 1.241 2 c CA 0.580 56.917 56.329 0.013 0.000 2.352 2 c CB 0.785 43.317 42.510 0.037 0.000 2.490 2 c HN 1.128 nan 8.230 nan 0.000 0.583 3 T N -2.253 112.333 114.554 0.053 0.000 3.016 3 T HA 0.178 4.529 4.350 0.001 0.000 0.271 3 T C 0.071 174.789 174.700 0.032 0.000 0.968 3 T CA -0.069 62.057 62.100 0.042 0.000 0.891 3 T CB 0.113 69.005 68.868 0.039 0.000 1.149 3 T HN 0.534 nan 8.240 nan 0.000 0.524 4 K N 2.921 123.333 120.400 0.020 0.000 2.206 4 K HA 0.441 4.762 4.320 0.001 0.000 0.264 4 K C -0.990 175.509 176.600 -0.168 0.000 0.967 4 K CA -0.606 55.639 56.287 -0.070 0.000 0.844 4 K CB 1.527 33.965 32.500 -0.103 0.000 1.099 4 K HN 0.077 nan 8.250 nan 0.000 0.441 5 N N 2.011 120.639 118.700 -0.121 0.000 2.767 5 N HA 0.135 4.876 4.740 0.001 0.000 0.238 5 N C -0.957 174.454 175.510 -0.165 0.000 1.083 5 N CA -0.234 52.742 53.050 -0.124 0.000 0.964 5 N CB 0.358 38.811 38.487 -0.056 0.000 1.252 5 N HN 0.594 nan 8.380 nan 0.000 0.512 6 A N 3.737 126.375 122.820 -0.304 0.000 2.462 6 A HA 0.318 4.639 4.320 0.001 0.000 0.243 6 A C 0.198 177.713 177.584 -0.115 0.000 1.076 6 A CA -0.237 51.664 52.037 -0.227 0.000 0.773 6 A CB 0.144 18.939 19.000 -0.342 0.000 1.010 6 A HN 0.578 nan 8.150 nan 0.000 0.493 7 I N 2.020 122.554 120.570 -0.061 0.000 2.331 7 I HA 0.359 4.529 4.170 0.001 0.000 0.292 7 I C 1.022 177.105 176.117 -0.055 0.000 0.998 7 I CA -0.344 60.927 61.300 -0.048 0.000 1.267 7 I CB 0.470 38.457 38.000 -0.023 0.000 1.386 7 I HN 0.735 nan 8.210 nan 0.000 0.476 8 A N 6.265 129.036 122.820 -0.082 0.000 2.425 8 A HA 0.116 4.437 4.320 0.001 0.000 0.242 8 A C 0.525 178.077 177.584 -0.054 0.000 1.077 8 A CA -0.286 51.678 52.037 -0.122 0.000 0.781 8 A CB 0.126 19.028 19.000 -0.164 0.000 1.020 8 A HN 0.787 nan 8.150 nan 0.000 0.494 9 Q N 0.917 120.683 119.800 -0.056 0.000 2.283 9 Q HA 0.046 4.387 4.340 0.001 0.000 0.301 9 Q C -0.333 175.721 176.000 0.090 0.000 1.063 9 Q CA 0.407 56.238 55.803 0.047 0.000 0.952 9 Q CB 0.187 28.971 28.738 0.076 0.000 1.166 9 Q HN 0.718 nan 8.270 nan 0.000 0.381 10 T N 3.477 118.082 114.554 0.085 0.000 2.902 10 T HA 0.212 4.563 4.350 0.001 0.000 0.301 10 T C 0.893 175.657 174.700 0.107 0.000 1.012 10 T CA 0.770 62.921 62.100 0.085 0.000 1.151 10 T CB 0.374 69.282 68.868 0.066 0.000 0.946 10 T HN 0.943 nan 8.240 nan 0.000 0.542 11 G N 2.950 111.816 108.800 0.109 0.000 2.179 11 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 11 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 11 G C 0.095 175.074 174.900 0.132 0.000 1.010 11 G CA -0.143 45.018 45.100 0.101 0.000 0.736 11 G HN 0.796 nan 8.290 nan 0.000 0.513 12 F N 1.235 121.201 119.950 0.026 0.000 2.623 12 F HA 0.292 4.820 4.527 0.001 0.000 0.386 12 F C 0.521 176.365 175.800 0.074 0.000 1.068 12 F CA -0.536 57.482 58.000 0.031 0.000 1.265 12 F CB 0.553 39.576 39.000 0.039 0.000 1.026 12 F HN 0.139 nan 8.300 nan 0.000 0.568 13 N N 6.266 124.593 118.700 -0.622 0.000 2.678 13 N HA 0.063 4.803 4.740 0.001 0.000 0.231 13 N C 0.781 175.833 175.510 -0.763 0.000 1.038 13 N CA -0.252 52.511 53.050 -0.477 0.000 0.932 13 N CB 0.640 39.006 38.487 -0.203 0.000 1.176 13 N HN 0.828 nan 8.380 nan 0.000 0.511 14 K N 1.921 121.956 120.400 -0.608 0.000 2.057 14 K HA -0.097 4.223 4.320 0.001 0.000 0.207 14 K C 0.246 176.933 176.600 0.145 0.000 1.049 14 K CA 1.181 57.353 56.287 -0.191 0.000 0.931 14 K CB 0.123 32.742 32.500 0.198 0.000 0.714 14 K HN 0.140 nan 8.250 nan 0.000 0.440 15 D N 1.122 121.557 120.400 0.057 0.000 2.178 15 D HA -0.058 4.582 4.640 0.001 0.000 0.202 15 D C 1.685 178.039 176.300 0.089 0.000 0.974 15 D CA 1.013 55.074 54.000 0.100 0.000 0.841 15 D CB 0.083 40.911 40.800 0.047 0.000 0.953 15 D HN 0.311 nan 8.370 nan 0.000 0.478 16 K N -0.550 119.872 120.400 0.036 0.000 2.062 16 K HA -0.122 4.199 4.320 0.001 0.000 0.205 16 K C 2.074 178.741 176.600 0.112 0.000 1.051 16 K CA 0.550 56.863 56.287 0.044 0.000 0.941 16 K CB -0.166 32.345 32.500 0.019 0.000 0.719 16 K HN 0.199 nan 8.250 nan 0.000 0.440 17 Y N 0.520 120.840 120.300 0.033 0.000 2.133 17 Y HA -0.126 4.425 4.550 0.002 0.000 0.287 17 Y C 0.754 176.676 175.900 0.038 0.000 1.134 17 Y CA 1.313 59.487 58.100 0.125 0.000 1.133 17 Y CB 0.053 38.553 38.460 0.067 0.000 0.987 17 Y HN -0.147 nan 8.280 nan 0.000 0.502 18 F N 2.184 122.317 119.950 0.304 0.000 2.733 18 F HA 0.145 4.672 4.527 0.000 0.000 0.344 18 F C 0.767 176.596 175.800 0.049 0.000 1.179 18 F CA -0.386 57.712 58.000 0.164 0.000 1.316 18 F CB -0.666 38.439 39.000 0.175 0.000 1.577 18 F HN 0.248 nan 8.300 nan 0.000 0.591 19 N N -0.206 118.545 118.700 0.084 0.000 2.235 19 N HA 0.177 4.917 4.740 0.001 0.000 0.209 19 N C 1.435 176.934 175.510 -0.019 0.000 1.122 19 N CA 0.537 53.600 53.050 0.022 0.000 0.845 19 N CB 0.448 38.914 38.487 -0.036 0.000 1.004 19 N HN 0.441 nan 8.380 nan 0.000 0.499 20 G N -0.352 108.442 108.800 -0.010 0.000 2.175 20 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 20 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 20 G C -0.298 174.543 174.900 -0.097 0.000 0.982 20 G CA 0.320 45.403 45.100 -0.029 0.000 0.641 20 G HN 0.609 nan 8.290 nan 0.000 0.527 21 D N -0.446 119.842 120.400 -0.187 0.000 2.466 21 D HA 0.604 5.244 4.640 0.001 0.000 0.262 21 D C 0.656 176.740 176.300 -0.360 0.000 1.177 21 D CA -0.338 53.497 54.000 -0.274 0.000 1.035 21 D CB 1.484 42.077 40.800 -0.346 0.000 1.105 21 D HN 0.195 nan 8.370 nan 0.000 0.551 22 V N 1.153 120.815 119.914 -0.420 0.000 2.539 22 V HA 0.343 4.463 4.120 0.001 0.000 0.292 22 V C -0.615 175.070 176.094 -0.681 0.000 1.045 22 V CA -0.447 61.563 62.300 -0.484 0.000 0.945 22 V CB 1.175 32.703 31.823 -0.492 0.000 0.993 22 V HN 0.459 nan 8.190 nan 0.000 0.464 23 W N 3.171 124.184 121.300 -0.477 0.000 2.587 23 W HA 0.617 5.278 4.660 0.002 0.000 0.324 23 W C -0.898 175.320 176.519 -0.500 0.000 1.040 23 W CA -0.514 56.606 57.345 -0.373 0.000 1.222 23 W CB 1.299 30.642 29.460 -0.194 0.000 1.381 23 W HN 0.451 nan 8.180 nan 0.000 0.483 24 Y N 1.960 122.336 120.300 0.128 0.000 2.342 24 Y HA 0.429 4.980 4.550 0.001 0.000 0.334 24 Y C 0.406 176.368 175.900 0.103 0.000 1.067 24 Y CA -1.177 56.905 58.100 -0.030 0.000 1.128 24 Y CB 0.737 39.091 38.460 -0.178 0.000 1.200 24 Y HN -0.023 nan 8.280 nan 0.000 0.464 25 V N 3.206 123.260 119.914 0.234 0.000 2.470 25 V HA 0.020 4.140 4.120 0.001 0.000 0.276 25 V C 0.882 177.141 176.094 0.276 0.000 1.040 25 V CA 0.635 63.080 62.300 0.241 0.000 1.008 25 V CB 0.625 32.566 31.823 0.196 0.000 0.990 25 V HN 1.085 nan 8.190 nan 0.000 0.477 26 T N 0.288 115.008 114.554 0.275 0.000 3.015 26 T HA 0.218 4.569 4.350 0.001 0.000 0.250 26 T C 0.149 175.020 174.700 0.285 0.000 1.057 26 T CA 0.077 62.331 62.100 0.258 0.000 1.066 26 T CB 0.181 69.182 68.868 0.222 0.000 0.959 26 T HN 0.639 nan 8.240 nan 0.000 0.488 27 D N 0.028 120.634 120.400 0.342 0.000 2.736 27 D HA 0.550 5.191 4.640 0.001 0.000 0.223 27 D C -1.577 175.036 176.300 0.523 0.000 1.231 27 D CA -0.828 53.397 54.000 0.375 0.000 0.818 27 D CB 1.669 42.695 40.800 0.377 0.000 1.587 27 D HN 0.467 nan 8.370 nan 0.000 0.463 28 Y N 0.030 120.519 120.300 0.314 0.000 2.588 28 Y HA 0.814 5.364 4.550 0.000 0.000 0.343 28 Y C -2.183 173.584 175.900 -0.221 0.000 1.065 28 Y CA -1.512 56.678 58.100 0.150 0.000 1.038 28 Y CB 1.219 39.710 38.460 0.051 0.000 1.297 28 Y HN 0.369 nan 8.280 nan 0.000 0.467 29 L N 4.131 125.102 121.223 -0.421 0.000 2.446 29 L HA 0.456 4.797 4.340 0.001 0.000 0.268 29 L C -1.754 175.044 176.870 -0.120 0.000 0.975 29 L CA -0.664 53.798 54.840 -0.631 0.000 0.848 29 L CB 1.371 42.648 42.059 -1.305 0.000 1.225 29 L HN 0.805 nan 8.230 nan 0.000 0.410 30 D N 4.990 125.377 120.400 -0.020 0.000 2.317 30 D HA 0.164 4.804 4.640 0.001 0.000 0.234 30 D C 0.903 177.190 176.300 -0.021 0.000 1.112 30 D CA -0.411 53.602 54.000 0.023 0.000 0.840 30 D CB 1.514 42.373 40.800 0.099 0.000 1.078 30 D HN 0.545 nan 8.370 nan 0.000 0.486 31 L N 0.803 122.021 121.223 -0.009 0.000 2.478 31 L HA -0.010 4.331 4.340 0.001 0.000 0.223 31 L C 1.218 178.080 176.870 -0.013 0.000 1.140 31 L CA 0.708 55.550 54.840 0.004 0.000 0.842 31 L CB -0.096 41.992 42.059 0.048 0.000 0.953 31 L HN 0.517 nan 8.230 nan 0.000 0.452 32 E N 1.282 121.466 120.200 -0.026 0.000 3.167 32 E HA 0.252 4.602 4.350 0.001 0.000 0.212 32 E C -2.420 174.162 176.600 -0.030 0.000 1.143 32 E CA -2.168 54.215 56.400 -0.029 0.000 1.002 32 E CB 0.948 30.626 29.700 -0.037 0.000 1.315 32 E HN -0.002 nan 8.360 nan 0.000 0.422 33 P HA 0.025 nan 4.420 nan 0.000 0.268 33 P C -0.538 176.750 177.300 -0.019 0.000 1.208 33 P CA 0.391 63.483 63.100 -0.013 0.000 0.777 33 P CB 0.462 32.154 31.700 -0.014 0.000 0.875 34 D N -0.614 119.775 120.400 -0.017 0.000 2.911 34 D HA -0.146 4.494 4.640 0.001 0.000 0.199 34 D C 0.643 176.917 176.300 -0.045 0.000 1.041 34 D CA 0.882 54.866 54.000 -0.026 0.000 1.013 34 D CB -1.648 39.139 40.800 -0.021 0.000 1.093 34 D HN 0.399 nan 8.370 nan 0.000 0.431 35 D N -0.031 120.335 120.400 -0.056 0.000 2.117 35 D HA -0.032 4.609 4.640 0.001 0.000 0.197 35 D C 1.290 177.519 176.300 -0.119 0.000 0.987 35 D CA 1.736 55.684 54.000 -0.087 0.000 0.829 35 D CB 0.330 41.069 40.800 -0.101 0.000 0.961 35 D HN 0.458 nan 8.370 nan 0.000 0.460 36 V N -2.696 117.145 119.914 -0.122 0.000 3.040 36 V HA 0.643 4.763 4.120 0.001 0.000 0.312 36 V C -2.785 173.248 176.094 -0.102 0.000 1.115 36 V CA -2.101 60.078 62.300 -0.201 0.000 0.998 36 V CB 1.694 33.299 31.823 -0.364 0.000 1.042 36 V HN -0.262 nan 8.190 nan 0.000 0.433 37 P HA 0.321 nan 4.420 nan 0.000 0.272 37 P C 0.270 177.630 177.300 0.100 0.000 1.223 37 P CA -0.423 62.698 63.100 0.035 0.000 0.784 37 P CB 0.602 32.381 31.700 0.131 0.000 0.923 38 K N 1.411 121.886 120.400 0.125 0.000 2.097 38 K HA -0.034 4.286 4.320 0.001 0.000 0.205 38 K C 0.350 177.084 176.600 0.223 0.000 1.050 38 K CA 1.043 57.438 56.287 0.180 0.000 0.938 38 K CB -0.068 32.487 32.500 0.093 0.000 0.718 38 K HN 0.137 nan 8.250 nan 0.000 0.442 39 R N 0.696 121.297 120.500 0.168 0.000 2.207 39 R HA 0.372 4.712 4.340 0.001 0.000 0.334 39 R C -1.389 175.025 176.300 0.191 0.000 1.013 39 R CA -0.680 55.511 56.100 0.152 0.000 0.858 39 R CB 0.082 30.423 30.300 0.068 0.000 1.094 39 R HN 0.290 nan 8.270 nan 0.000 0.457 40 Y N -0.022 120.295 120.300 0.027 0.000 2.641 40 Y HA 0.358 4.909 4.550 0.001 0.000 0.333 40 Y C -1.216 174.685 175.900 0.001 0.000 1.174 40 Y CA -0.707 57.361 58.100 -0.053 0.000 1.057 40 Y CB 1.786 40.152 38.460 -0.157 0.000 1.322 40 Y HN 0.582 nan 8.280 nan 0.000 0.457 41 c N 3.001 121.496 118.600 -0.175 0.000 2.498 41 c HA 1.010 5.580 4.570 0.001 0.000 0.316 41 c C -0.555 173.565 174.090 0.051 0.000 1.209 41 c CA -0.546 55.818 56.329 0.057 0.000 1.518 41 c CB 0.552 43.083 42.510 0.036 0.000 2.147 41 c HN 0.851 nan 8.230 nan 0.000 0.483 42 A N 1.762 124.709 122.820 0.211 0.000 2.594 42 A HA 1.031 5.352 4.320 0.001 0.000 0.295 42 A C -1.028 176.667 177.584 0.186 0.000 1.071 42 A CA -0.012 52.047 52.037 0.037 0.000 0.685 42 A CB 1.429 20.289 19.000 -0.234 0.000 1.285 42 A HN 1.900 nan 8.150 nan 0.000 0.405 43 A N 0.178 123.078 122.820 0.133 0.000 2.609 43 A HA 0.897 5.218 4.320 0.001 0.000 0.291 43 A C -1.391 176.209 177.584 0.027 0.000 1.096 43 A CA -0.148 51.907 52.037 0.030 0.000 0.684 43 A CB 1.110 20.049 19.000 -0.102 0.000 1.282 43 A HN 2.351 nan 8.150 nan 0.000 0.412 44 L N -2.403 118.811 121.223 -0.014 0.000 2.479 44 L HA 1.055 5.395 4.340 0.001 0.000 0.255 44 L C -0.321 176.549 176.870 0.001 0.000 1.026 44 L CA -0.624 54.242 54.840 0.043 0.000 0.842 44 L CB 1.545 43.653 42.059 0.081 0.000 1.444 44 L HN 1.487 nan 8.230 nan 0.000 0.409 45 A N 0.593 123.431 122.820 0.030 0.000 2.356 45 A HA 1.027 5.347 4.320 0.001 0.000 0.323 45 A C -0.601 177.019 177.584 0.060 0.000 1.119 45 A CA -0.115 51.921 52.037 -0.003 0.000 0.790 45 A CB 1.516 20.506 19.000 -0.017 0.000 1.273 45 A HN 1.665 nan 8.150 nan 0.000 0.452 46 A N 0.636 123.489 122.820 0.055 0.000 2.381 46 A HA 0.892 5.212 4.320 0.001 0.000 0.299 46 A C -0.109 177.612 177.584 0.228 0.000 1.049 46 A CA 0.130 52.270 52.037 0.171 0.000 0.715 46 A CB 1.282 20.302 19.000 0.035 0.000 1.222 46 A HN 2.394 nan 8.150 nan 0.000 0.428 47 G N -0.118 108.872 108.800 0.317 0.000 2.506 47 G HA2 0.569 4.529 3.960 0.001 0.000 0.292 47 G HA3 0.569 4.529 3.960 0.001 0.000 0.292 47 G C -1.039 173.936 174.900 0.127 0.000 1.425 47 G CA -0.352 44.881 45.100 0.223 0.000 0.788 47 G HN 0.712 nan 8.290 nan 0.000 0.490 48 T N 0.579 115.177 114.554 0.074 0.000 2.799 48 T HA 0.667 5.018 4.350 0.001 0.000 0.286 48 T C 0.068 174.776 174.700 0.015 0.000 0.973 48 T CA 0.318 62.425 62.100 0.011 0.000 1.035 48 T CB 1.367 70.234 68.868 -0.001 0.000 0.932 48 T HN 1.257 nan 8.240 nan 0.000 0.469 49 A N 2.477 125.300 122.820 0.005 0.000 2.332 49 A HA 0.665 4.985 4.320 0.001 0.000 0.300 49 A C 0.646 178.231 177.584 0.001 0.000 1.153 49 A CA -0.680 51.361 52.037 0.007 0.000 0.764 49 A CB 0.766 19.773 19.000 0.012 0.000 1.174 49 A HN 0.951 nan 8.150 nan 0.000 0.467 50 S N 1.678 117.379 115.700 0.001 0.000 3.559 50 S HA -0.097 4.373 4.470 0.001 0.000 0.369 50 S C 1.519 176.116 174.600 -0.004 0.000 0.987 50 S CA 1.878 60.078 58.200 -0.001 0.000 1.187 50 S CB -1.289 61.911 63.200 -0.000 0.000 0.914 50 S HN 2.943 nan 8.310 nan 0.000 0.480 51 G N -0.368 108.428 108.800 -0.006 0.000 2.199 51 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 51 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 51 G C -0.230 174.658 174.900 -0.020 0.000 0.982 51 G CA 0.513 45.607 45.100 -0.010 0.000 0.632 51 G HN 0.684 nan 8.290 nan 0.000 0.529 52 K N 0.179 120.567 120.400 -0.022 0.000 2.206 52 K HA 0.629 4.950 4.320 0.001 0.000 0.264 52 K C -0.333 176.234 176.600 -0.055 0.000 0.967 52 K CA -1.112 55.156 56.287 -0.032 0.000 0.844 52 K CB 2.373 34.862 32.500 -0.017 0.000 1.099 52 K HN 0.177 nan 8.250 nan 0.000 0.441 53 L N 3.531 124.694 121.223 -0.100 0.000 2.360 53 L HA 0.180 4.521 4.340 0.001 0.000 0.276 53 L C -0.392 176.402 176.870 -0.127 0.000 1.121 53 L CA 0.762 55.486 54.840 -0.193 0.000 0.845 53 L CB 0.152 42.011 42.059 -0.333 0.000 1.143 53 L HN 0.357 nan 8.230 nan 0.000 0.452 54 K N 4.578 124.942 120.400 -0.059 0.000 2.477 54 K HA 0.572 4.892 4.320 0.001 0.000 0.255 54 K C -1.159 175.504 176.600 0.104 0.000 0.952 54 K CA -0.717 55.585 56.287 0.025 0.000 0.826 54 K CB 2.271 34.797 32.500 0.044 0.000 1.331 54 K HN 0.547 nan 8.250 nan 0.000 0.437 55 E N 0.320 120.588 120.200 0.114 0.000 2.317 55 E HA 0.634 4.984 4.350 0.001 0.000 0.270 55 E C -1.333 175.360 176.600 0.154 0.000 0.885 55 E CA -1.016 55.468 56.400 0.139 0.000 0.760 55 E CB 2.510 32.276 29.700 0.109 0.000 1.227 55 E HN 0.622 nan 8.360 nan 0.000 0.434 56 A N 3.072 125.980 122.820 0.146 0.000 2.342 56 A HA 0.711 5.031 4.320 0.001 0.000 0.323 56 A C -1.019 176.681 177.584 0.194 0.000 1.125 56 A CA -0.566 51.579 52.037 0.180 0.000 0.785 56 A CB 0.559 19.652 19.000 0.155 0.000 1.221 56 A HN 0.497 nan 8.150 nan 0.000 0.463 57 L N 1.489 122.860 121.223 0.247 0.000 2.342 57 L HA 0.610 4.950 4.340 0.001 0.000 0.271 57 L C -0.985 176.045 176.870 0.267 0.000 1.008 57 L CA -0.854 54.111 54.840 0.209 0.000 0.818 57 L CB 1.909 44.078 42.059 0.183 0.000 1.296 57 L HN 0.784 nan 8.230 nan 0.000 0.427 58 Y N 0.892 121.167 120.300 -0.042 0.000 2.406 58 Y HA 0.539 5.090 4.550 0.001 0.000 0.340 58 Y C -1.177 174.533 175.900 -0.316 0.000 0.975 58 Y CA -0.682 57.248 58.100 -0.285 0.000 1.056 58 Y CB 1.325 39.626 38.460 -0.264 0.000 1.210 58 Y HN 0.517 nan 8.280 nan 0.000 0.448 59 H N 4.923 123.281 119.070 -1.187 0.000 2.538 59 H HA 0.491 5.048 4.556 0.001 0.000 0.353 59 H C -1.929 172.614 175.328 -1.309 0.000 1.109 59 H CA -0.725 54.655 56.048 -1.114 0.000 1.192 59 H CB 1.783 30.729 29.762 -1.359 0.000 1.555 59 H HN 0.628 nan 8.280 nan 0.000 0.518 60 Y N 1.824 121.464 120.300 -1.101 0.000 2.401 60 Y HA 0.206 4.756 4.550 0.001 0.000 0.330 60 Y C -1.496 173.785 175.900 -1.031 0.000 1.071 60 Y CA -0.979 56.580 58.100 -0.902 0.000 1.049 60 Y CB 1.539 39.581 38.460 -0.695 0.000 1.239 60 Y HN 0.634 nan 8.280 nan 0.000 0.437 61 D N 8.464 128.122 120.400 -1.238 0.000 2.347 61 D HA 0.249 4.890 4.640 0.001 0.000 0.235 61 D C -1.991 173.666 176.300 -1.071 0.000 1.149 61 D CA -2.172 51.223 54.000 -1.009 0.000 0.850 61 D CB 2.049 42.574 40.800 -0.459 0.000 1.061 61 D HN 0.389 nan 8.370 nan 0.000 0.487 62 P HA -0.045 nan 4.420 nan 0.000 0.237 62 P C 0.756 177.907 177.300 -0.248 0.000 1.178 62 P CA 0.442 63.283 63.100 -0.432 0.000 0.766 62 P CB 0.709 32.356 31.700 -0.089 0.000 0.876 63 K N -0.437 119.821 120.400 -0.236 0.000 2.240 63 K HA 0.063 4.384 4.320 0.001 0.000 0.202 63 K C 2.061 178.581 176.600 -0.133 0.000 1.053 63 K CA 1.744 57.956 56.287 -0.125 0.000 0.973 63 K CB -1.044 31.412 32.500 -0.074 0.000 0.924 63 K HN 0.205 nan 8.250 nan 0.000 0.477 64 T N -0.615 113.837 114.554 -0.171 0.000 3.067 64 T HA -0.022 4.328 4.350 0.001 0.000 0.257 64 T C 0.533 175.146 174.700 -0.145 0.000 1.105 64 T CA 0.311 62.338 62.100 -0.122 0.000 1.104 64 T CB 0.143 68.960 68.868 -0.086 0.000 0.925 64 T HN 0.079 nan 8.240 nan 0.000 0.498 65 Q N -0.010 119.616 119.800 -0.290 0.000 2.374 65 Q HA -0.165 4.176 4.340 0.001 0.000 0.218 65 Q C -0.308 175.590 176.000 -0.170 0.000 0.691 65 Q CA 1.208 56.850 55.803 -0.269 0.000 1.340 65 Q CB -2.600 26.135 28.738 -0.006 0.000 1.498 65 Q HN 0.760 nan 8.270 nan 0.000 0.739 66 D N 0.900 121.195 120.400 -0.175 0.000 2.493 66 D HA 0.207 4.848 4.640 0.001 0.000 0.240 66 D C -0.538 175.739 176.300 -0.040 0.000 1.142 66 D CA 1.071 55.051 54.000 -0.033 0.000 0.872 66 D CB 0.595 41.415 40.800 0.034 0.000 1.173 66 D HN 0.082 nan 8.370 nan 0.000 0.467 67 T N 3.887 118.509 114.554 0.114 0.000 2.952 67 T HA 0.611 4.961 4.350 0.001 0.000 0.305 67 T C -0.983 173.820 174.700 0.172 0.000 1.064 67 T CA -0.674 61.453 62.100 0.044 0.000 1.008 67 T CB 0.584 69.567 68.868 0.192 0.000 1.078 67 T HN 0.335 nan 8.240 nan 0.000 0.459 68 F N 0.035 119.938 119.950 -0.080 0.000 2.665 68 F HA 0.763 5.290 4.527 0.001 0.000 0.308 68 F C -1.972 173.815 175.800 -0.022 0.000 1.112 68 F CA -1.657 56.352 58.000 0.016 0.000 0.972 68 F CB 0.811 39.809 39.000 -0.002 0.000 1.295 68 F HN 0.442 nan 8.300 nan 0.000 0.440 69 Y N 0.406 120.898 120.300 0.319 0.000 2.487 69 Y HA 0.652 5.203 4.550 0.001 0.000 0.337 69 Y C -0.726 175.351 175.900 0.295 0.000 1.076 69 Y CA -0.454 57.817 58.100 0.286 0.000 1.115 69 Y CB 2.052 40.659 38.460 0.245 0.000 1.235 69 Y HN 0.659 nan 8.280 nan 0.000 0.468 70 D N 0.072 120.734 120.400 0.436 0.000 2.645 70 D HA 0.640 5.281 4.640 0.001 0.000 0.228 70 D C -1.561 174.928 176.300 0.315 0.000 1.148 70 D CA -0.499 53.717 54.000 0.360 0.000 0.860 70 D CB 2.484 43.480 40.800 0.326 0.000 1.548 70 D HN 0.131 nan 8.370 nan 0.000 0.460 71 V N 1.219 121.302 119.914 0.283 0.000 2.540 71 V HA 0.702 4.823 4.120 0.001 0.000 0.302 71 V C -0.600 175.639 176.094 0.243 0.000 1.035 71 V CA -0.445 61.989 62.300 0.224 0.000 0.873 71 V CB 1.841 33.759 31.823 0.159 0.000 0.992 71 V HN 0.599 nan 8.190 nan 0.000 0.428 72 S N 2.979 118.808 115.700 0.216 0.000 2.536 72 S HA 0.558 5.028 4.470 0.001 0.000 0.287 72 S C -0.901 173.756 174.600 0.094 0.000 1.101 72 S CA -0.850 57.464 58.200 0.190 0.000 0.950 72 S CB 1.921 65.266 63.200 0.241 0.000 1.056 72 S HN 0.784 nan 8.310 nan 0.000 0.481 73 E N 1.456 121.688 120.200 0.053 0.000 2.156 73 E HA 0.428 4.779 4.350 0.001 0.000 0.279 73 E C -1.254 175.335 176.600 -0.018 0.000 0.965 73 E CA -0.678 55.728 56.400 0.010 0.000 0.789 73 E CB 0.902 30.606 29.700 0.006 0.000 1.098 73 E HN 0.185 nan 8.360 nan 0.000 0.397 74 L N 3.301 124.496 121.223 -0.046 0.000 2.289 74 L HA 0.202 4.542 4.340 0.001 0.000 0.285 74 L C -0.040 176.840 176.870 0.016 0.000 1.049 74 L CA -0.356 54.463 54.840 -0.035 0.000 0.804 74 L CB 1.131 43.111 42.059 -0.131 0.000 1.195 74 L HN 0.398 nan 8.230 nan 0.000 0.428 75 Q N 2.022 121.863 119.800 0.068 0.000 2.245 75 Q HA 0.477 4.818 4.340 0.001 0.000 0.256 75 Q C -0.827 175.274 176.000 0.169 0.000 0.942 75 Q CA -0.741 55.107 55.803 0.075 0.000 0.896 75 Q CB 2.423 31.169 28.738 0.013 0.000 1.272 75 Q HN 0.310 nan 8.270 nan 0.000 0.442 76 V N 3.479 123.476 119.914 0.137 0.000 2.488 76 V HA 0.037 4.157 4.120 0.001 0.000 0.277 76 V C 1.110 177.181 176.094 -0.037 0.000 1.046 76 V CA -0.026 62.320 62.300 0.076 0.000 0.986 76 V CB 0.913 32.789 31.823 0.088 0.000 0.989 76 V HN 0.694 nan 8.190 nan 0.000 0.475 77 E N 2.537 122.656 120.200 -0.135 0.000 2.162 77 E HA 0.130 4.481 4.350 0.001 0.000 0.193 77 E C 0.705 177.239 176.600 -0.111 0.000 0.953 77 E CA 0.810 57.147 56.400 -0.105 0.000 0.849 77 E CB 0.596 30.238 29.700 -0.095 0.000 0.810 77 E HN 0.828 nan 8.360 nan 0.000 0.470 78 S N -0.556 115.039 115.700 -0.175 0.000 2.655 78 S HA 0.330 4.801 4.470 0.001 0.000 0.266 78 S C -0.935 173.571 174.600 -0.156 0.000 1.149 78 S CA -1.002 57.127 58.200 -0.119 0.000 0.818 78 S CB 1.070 64.217 63.200 -0.087 0.000 1.130 78 S HN 0.020 nan 8.310 nan 0.000 0.476 79 L N 2.224 123.422 121.223 -0.041 0.000 2.513 79 L HA 0.518 4.859 4.340 0.001 0.000 0.272 79 L C 1.442 178.297 176.870 -0.025 0.000 1.187 79 L CA 2.325 57.203 54.840 0.064 0.000 0.895 79 L CB -0.493 41.657 42.059 0.153 0.000 1.147 79 L HN 1.660 nan 8.230 nan 0.000 0.483 80 G N 3.277 112.067 108.800 -0.016 0.000 2.179 80 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 80 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 80 G C 0.389 175.027 174.900 -0.437 0.000 0.977 80 G CA 0.446 45.309 45.100 -0.394 0.000 0.641 80 G HN 0.585 nan 8.290 nan 0.000 0.533 81 K N -0.293 119.670 120.400 -0.728 0.000 2.507 81 K HA 0.626 4.947 4.320 0.001 0.000 0.252 81 K C -1.249 174.873 176.600 -0.797 0.000 0.943 81 K CA -0.661 55.318 56.287 -0.514 0.000 0.808 81 K CB 1.601 33.947 32.500 -0.257 0.000 1.142 81 K HN 0.188 nan 8.250 nan 0.000 0.426 82 Y N -0.266 120.126 120.300 0.152 0.000 2.576 82 Y HA 0.397 4.949 4.550 0.002 0.000 0.346 82 Y C 0.112 176.083 175.900 0.119 0.000 1.018 82 Y CA -0.944 57.238 58.100 0.135 0.000 1.050 82 Y CB 2.465 41.036 38.460 0.185 0.000 1.280 82 Y HN 0.318 nan 8.280 nan 0.000 0.474 83 T N 1.919 116.586 114.554 0.187 0.000 2.792 83 T HA 0.757 5.107 4.350 0.001 0.000 0.280 83 T C -0.853 173.854 174.700 0.013 0.000 0.990 83 T CA -0.708 61.455 62.100 0.105 0.000 0.960 83 T CB 0.932 69.807 68.868 0.011 0.000 0.939 83 T HN 0.727 nan 8.240 nan 0.000 0.439 84 A N 3.957 126.701 122.820 -0.126 0.000 2.319 84 A HA 0.685 5.006 4.320 0.001 0.000 0.310 84 A C 0.287 177.805 177.584 -0.110 0.000 1.152 84 A CA -1.047 50.821 52.037 -0.283 0.000 0.783 84 A CB 0.477 18.942 19.000 -0.892 0.000 1.184 84 A HN 0.850 nan 8.150 nan 0.000 0.474 85 N N 0.586 119.285 118.700 -0.002 0.000 2.317 85 N HA 0.603 5.344 4.740 0.001 0.000 0.245 85 N C -0.561 175.065 175.510 0.194 0.000 1.294 85 N CA -0.041 53.031 53.050 0.037 0.000 0.924 85 N CB 0.042 38.516 38.487 -0.022 0.000 1.186 85 N HN 0.631 nan 8.380 nan 0.000 0.495 86 F N -4.359 115.686 119.950 0.158 0.000 2.619 86 F HA 0.599 5.126 4.527 0.000 0.000 0.308 86 F C -0.976 174.908 175.800 0.140 0.000 1.097 86 F CA -1.280 56.836 58.000 0.194 0.000 0.953 86 F CB 1.572 40.749 39.000 0.295 0.000 1.287 86 F HN 0.638 nan 8.300 nan 0.000 0.446 87 K N 1.791 122.386 120.400 0.324 0.000 2.345 87 K HA 0.477 4.798 4.320 0.001 0.000 0.255 87 K C -1.343 175.438 176.600 0.301 0.000 0.934 87 K CA -0.996 55.430 56.287 0.232 0.000 0.801 87 K CB 2.757 35.337 32.500 0.133 0.000 1.137 87 K HN 0.811 nan 8.250 nan 0.000 0.424 88 K N 2.753 123.319 120.400 0.277 0.000 2.322 88 K HA 0.170 4.491 4.320 0.001 0.000 0.283 88 K C -0.373 176.352 176.600 0.207 0.000 1.042 88 K CA -0.569 55.871 56.287 0.256 0.000 0.958 88 K CB 0.813 33.426 32.500 0.189 0.000 0.984 88 K HN 0.627 nan 8.250 nan 0.000 0.473 89 V N 0.388 120.445 119.914 0.239 0.000 3.130 89 V HA 0.432 4.553 4.120 0.001 0.000 0.310 89 V C -0.681 175.539 176.094 0.210 0.000 1.158 89 V CA -1.147 61.263 62.300 0.183 0.000 1.029 89 V CB 1.623 33.534 31.823 0.147 0.000 1.057 89 V HN 0.940 nan 8.190 nan 0.000 0.436 90 D N 1.400 121.878 120.400 0.130 0.000 2.414 90 D HA 0.150 4.791 4.640 0.001 0.000 0.251 90 D C 1.071 177.334 176.300 -0.062 0.000 1.252 90 D CA 0.033 54.098 54.000 0.109 0.000 0.999 90 D CB 0.596 41.441 40.800 0.074 0.000 1.093 90 D HN 0.852 nan 8.370 nan 0.000 0.515 91 K N -0.507 119.768 120.400 -0.209 0.000 2.362 91 K HA -0.115 4.206 4.320 0.001 0.000 0.200 91 K C 0.561 176.953 176.600 -0.347 0.000 1.046 91 K CA 1.115 57.019 56.287 -0.638 0.000 0.952 91 K CB -0.514 31.695 32.500 -0.486 0.000 0.753 91 K HN 0.374 nan 8.250 nan 0.000 0.466 92 N N 0.050 118.652 118.700 -0.162 0.000 2.280 92 N HA 0.095 4.836 4.740 0.001 0.000 0.192 92 N C 0.302 175.777 175.510 -0.059 0.000 1.109 92 N CA 0.212 53.205 53.050 -0.095 0.000 0.855 92 N CB 0.992 39.447 38.487 -0.053 0.000 0.974 92 N HN 0.466 nan 8.380 nan 0.000 0.482 93 G N 0.708 109.478 108.800 -0.050 0.000 2.176 93 G HA2 -0.249 3.711 3.960 0.001 0.000 0.253 93 G HA3 -0.249 3.711 3.960 0.001 0.000 0.253 93 G C -0.407 174.508 174.900 0.024 0.000 0.979 93 G CA -0.531 44.569 45.100 -0.000 0.000 0.641 93 G HN 0.275 nan 8.290 nan 0.000 0.530 94 N N 0.606 119.319 118.700 0.022 0.000 2.497 94 N HA 0.323 5.064 4.740 0.001 0.000 0.268 94 N C 0.579 176.121 175.510 0.054 0.000 1.171 94 N CA 0.083 53.153 53.050 0.033 0.000 0.948 94 N CB 1.760 40.263 38.487 0.028 0.000 1.069 94 N HN 0.128 nan 8.380 nan 0.000 0.460 95 V N 3.230 123.176 119.914 0.053 0.000 2.572 95 V HA 0.031 4.152 4.120 0.001 0.000 0.291 95 V C 1.460 177.593 176.094 0.066 0.000 1.039 95 V CA 0.275 62.614 62.300 0.066 0.000 1.055 95 V CB 0.906 32.761 31.823 0.054 0.000 0.969 95 V HN 0.650 nan 8.190 nan 0.000 0.482 96 K N 2.981 123.431 120.400 0.082 0.000 2.329 96 K HA 0.309 4.630 4.320 0.001 0.000 0.198 96 K C -0.424 176.215 176.600 0.064 0.000 1.085 96 K CA 0.438 56.769 56.287 0.074 0.000 0.961 96 K CB 0.979 33.535 32.500 0.093 0.000 0.971 96 K HN 0.479 nan 8.250 nan 0.000 0.502 97 V N 1.713 121.673 119.914 0.077 0.000 2.567 97 V HA 0.372 4.492 4.120 0.001 0.000 0.298 97 V C -0.614 175.517 176.094 0.061 0.000 1.047 97 V CA -1.222 61.115 62.300 0.062 0.000 0.880 97 V CB 1.328 33.192 31.823 0.069 0.000 1.009 97 V HN 0.226 nan 8.190 nan 0.000 0.429 98 A N 4.187 127.026 122.820 0.032 0.000 2.406 98 A HA 0.604 4.924 4.320 0.001 0.000 0.243 98 A C 0.343 177.920 177.584 -0.011 0.000 1.082 98 A CA -0.182 51.867 52.037 0.019 0.000 0.786 98 A CB 0.440 19.445 19.000 0.008 0.000 1.029 98 A HN 0.817 nan 8.150 nan 0.000 0.495 99 V N 1.143 121.045 119.914 -0.020 0.000 2.720 99 V HA 0.312 4.432 4.120 0.001 0.000 0.307 99 V C 0.900 176.947 176.094 -0.080 0.000 1.071 99 V CA 1.326 63.584 62.300 -0.070 0.000 1.199 99 V CB 0.642 32.439 31.823 -0.042 0.000 0.900 99 V HN 1.064 nan 8.190 nan 0.000 0.494 100 T N 3.508 117.987 114.554 -0.125 0.000 2.889 100 T HA 0.630 4.981 4.350 0.001 0.000 0.315 100 T C -0.408 174.241 174.700 -0.086 0.000 1.291 100 T CA 0.034 62.083 62.100 -0.086 0.000 1.028 100 T CB 1.397 70.224 68.868 -0.068 0.000 1.235 100 T HN 1.148 nan 8.240 nan 0.000 0.491 101 A N 1.299 124.088 122.820 -0.051 0.000 2.546 101 A HA 0.516 4.836 4.320 0.001 0.000 0.243 101 A C 1.614 179.207 177.584 0.015 0.000 1.063 101 A CA 0.945 52.965 52.037 -0.030 0.000 0.757 101 A CB -1.053 17.927 19.000 -0.033 0.000 0.991 101 A HN 2.194 nan 8.150 nan 0.000 0.503 102 G N 1.935 110.794 108.800 0.099 0.000 2.217 102 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 102 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 102 G C 0.091 175.092 174.900 0.169 0.000 0.990 102 G CA 0.293 45.508 45.100 0.192 0.000 0.627 102 G HN 0.826 nan 8.290 nan 0.000 0.522 103 N N 0.874 119.585 118.700 0.018 0.000 2.589 103 N HA 0.617 5.357 4.740 0.001 0.000 0.232 103 N C -0.530 174.834 175.510 -0.243 0.000 1.015 103 N CA -0.126 52.777 53.050 -0.244 0.000 0.931 103 N CB 0.365 38.461 38.487 -0.652 0.000 1.150 103 N HN 0.738 nan 8.380 nan 0.000 0.512 104 Y N -0.097 120.302 120.300 0.164 0.000 2.656 104 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 104 Y C -1.680 174.569 175.900 0.582 0.000 1.179 104 Y CA -1.646 56.617 58.100 0.271 0.000 1.050 104 Y CB 0.738 39.222 38.460 0.040 0.000 1.308 104 Y HN 0.246 nan 8.280 nan 0.000 0.456 105 Y N -0.796 119.783 120.300 0.465 0.000 2.512 105 Y HA 0.785 5.336 4.550 0.001 0.000 0.348 105 Y C -0.404 175.761 175.900 0.442 0.000 0.990 105 Y CA -1.096 57.198 58.100 0.323 0.000 1.033 105 Y CB 1.348 39.950 38.460 0.236 0.000 1.259 105 Y HN 0.882 nan 8.280 nan 0.000 0.461 106 T N -0.112 114.745 114.554 0.506 0.000 2.899 106 T HA 0.619 4.970 4.350 0.001 0.000 0.284 106 T C -1.248 173.780 174.700 0.546 0.000 1.004 106 T CA -0.357 62.002 62.100 0.430 0.000 1.043 106 T CB 1.233 70.317 68.868 0.359 0.000 1.013 106 T HN 0.701 nan 8.240 nan 0.000 0.518 107 F N 0.969 121.105 119.950 0.310 0.000 2.617 107 F HA 0.488 5.016 4.527 0.001 0.000 0.325 107 F C -0.862 175.077 175.800 0.231 0.000 1.179 107 F CA -0.366 57.827 58.000 0.322 0.000 0.965 107 F CB 1.961 41.226 39.000 0.442 0.000 1.232 107 F HN 0.769 nan 8.300 nan 0.000 0.461 108 T N 5.611 120.069 114.554 -0.160 0.000 2.812 108 T HA 0.435 4.785 4.350 0.001 0.000 0.282 108 T C -0.927 173.532 174.700 -0.402 0.000 0.990 108 T CA -0.573 61.418 62.100 -0.182 0.000 0.960 108 T CB 1.649 70.460 68.868 -0.094 0.000 0.948 108 T HN 0.274 nan 8.240 nan 0.000 0.438 109 V N 5.559 125.189 119.914 -0.473 0.000 2.353 109 V HA 0.167 4.287 4.120 0.001 0.000 0.264 109 V C 1.097 176.958 176.094 -0.388 0.000 1.049 109 V CA -0.107 61.836 62.300 -0.596 0.000 0.896 109 V CB 0.299 31.500 31.823 -1.036 0.000 1.025 109 V HN 0.963 nan 8.190 nan 0.000 0.475 110 M N 3.930 123.417 119.600 -0.189 0.000 2.388 110 M HA 0.153 4.634 4.480 0.001 0.000 0.265 110 M C 0.193 176.529 176.300 0.060 0.000 1.088 110 M CA 1.333 56.607 55.300 -0.043 0.000 1.134 110 M CB 0.254 32.883 32.600 0.048 0.000 1.384 110 M HN 0.647 nan 8.290 nan 0.000 0.447 111 Y N -0.336 119.920 120.300 -0.073 0.000 2.521 111 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 111 Y C -1.962 173.947 175.900 0.015 0.000 1.121 111 Y CA -1.409 56.686 58.100 -0.009 0.000 1.037 111 Y CB 1.258 39.710 38.460 -0.013 0.000 1.330 111 Y HN -0.089 nan 8.280 nan 0.000 0.452 112 A N 4.341 126.613 122.820 -0.914 0.000 2.589 112 A HA 0.704 5.024 4.320 0.001 0.000 0.296 112 A C -1.802 175.425 177.584 -0.594 0.000 1.062 112 A CA -0.185 51.536 52.037 -0.527 0.000 0.686 112 A CB 1.491 20.522 19.000 0.052 0.000 1.282 112 A HN 0.861 nan 8.150 nan 0.000 0.404 113 D N -0.680 119.620 120.400 -0.166 0.000 2.837 113 D HA 0.351 4.992 4.640 0.001 0.000 0.294 113 D C -0.163 176.253 176.300 0.194 0.000 1.158 113 D CA -0.237 53.778 54.000 0.024 0.000 1.073 113 D CB 0.108 40.968 40.800 0.099 0.000 1.419 113 D HN 0.212 nan 8.370 nan 0.000 0.584 114 D N -0.749 119.735 120.400 0.139 0.000 2.264 114 D HA -0.037 4.603 4.640 0.001 0.000 0.208 114 D C 0.855 177.218 176.300 0.104 0.000 0.966 114 D CA 1.048 55.111 54.000 0.105 0.000 0.864 114 D CB 0.184 41.009 40.800 0.043 0.000 0.933 114 D HN 0.228 nan 8.370 nan 0.000 0.499 115 S N -0.680 115.131 115.700 0.185 0.000 2.549 115 S HA 0.074 4.545 4.470 0.001 0.000 0.225 115 S C 0.669 175.510 174.600 0.403 0.000 1.039 115 S CA -0.373 57.928 58.200 0.170 0.000 0.942 115 S CB 0.963 64.235 63.200 0.120 0.000 0.881 115 S HN 0.258 nan 8.310 nan 0.000 0.503 116 S N 0.433 116.448 115.700 0.526 0.000 2.579 116 S HA 0.917 5.387 4.470 0.001 0.000 0.272 116 S C -1.032 173.741 174.600 0.288 0.000 1.141 116 S CA -0.587 57.891 58.200 0.463 0.000 0.843 116 S CB 2.006 65.391 63.200 0.309 0.000 1.122 116 S HN 0.433 nan 8.310 nan 0.000 0.468 117 A N 0.421 123.305 122.820 0.106 0.000 2.612 117 A HA 0.798 5.119 4.320 0.001 0.000 0.293 117 A C -2.044 175.572 177.584 0.053 0.000 1.075 117 A CA -0.696 51.324 52.037 -0.028 0.000 0.680 117 A CB 1.486 20.214 19.000 -0.453 0.000 1.279 117 A HN 1.528 nan 8.150 nan 0.000 0.411 118 L N 1.841 123.115 121.223 0.085 0.000 2.356 118 L HA 0.871 5.212 4.340 0.001 0.000 0.277 118 L C -0.933 175.934 176.870 -0.005 0.000 0.996 118 L CA -0.481 54.410 54.840 0.085 0.000 0.822 118 L CB 1.295 43.430 42.059 0.126 0.000 1.256 118 L HN 0.853 nan 8.230 nan 0.000 0.413 119 I N 1.360 121.920 120.570 -0.017 0.000 2.892 119 I HA 0.609 4.779 4.170 0.001 0.000 0.306 119 I C -1.033 175.059 176.117 -0.042 0.000 1.078 119 I CA -0.341 60.832 61.300 -0.211 0.000 1.032 119 I CB 1.885 39.547 38.000 -0.562 0.000 1.229 119 I HN 0.688 nan 8.210 nan 0.000 0.435 120 H N 1.992 120.899 119.070 -0.272 0.000 2.524 120 H HA 0.687 5.244 4.556 0.001 0.000 0.353 120 H C -1.585 173.557 175.328 -0.309 0.000 1.136 120 H CA -0.371 55.474 56.048 -0.338 0.000 1.193 120 H CB 2.025 31.580 29.762 -0.345 0.000 1.558 120 H HN 0.878 nan 8.280 nan 0.000 0.515 121 T N 3.517 117.547 114.554 -0.873 0.000 2.933 121 T HA 0.306 4.657 4.350 0.001 0.000 0.305 121 T C -1.419 172.945 174.700 -0.561 0.000 1.092 121 T CA -0.501 61.354 62.100 -0.409 0.000 1.008 121 T CB 0.390 69.216 68.868 -0.069 0.000 1.102 121 T HN 0.672 nan 8.240 nan 0.000 0.469 122 c N 6.958 125.470 118.600 -0.146 0.000 2.291 122 c HA 0.758 5.328 4.570 0.001 0.000 0.322 122 c C -0.283 173.785 174.090 -0.037 0.000 1.205 122 c CA -0.888 55.383 56.329 -0.096 0.000 1.495 122 c CB -1.227 41.339 42.510 0.092 0.000 2.127 122 c HN 0.897 nan 8.230 nan 0.000 0.452 123 L N 7.462 128.583 121.223 -0.170 0.000 2.305 123 L HA 0.531 4.872 4.340 0.001 0.000 0.281 123 L C -0.214 176.427 176.870 -0.382 0.000 1.085 123 L CA 0.666 55.428 54.840 -0.130 0.000 0.813 123 L CB 0.347 42.316 42.059 -0.149 0.000 1.157 123 L HN 0.642 nan 8.230 nan 0.000 0.436 124 H N 5.421 124.379 119.070 -0.188 0.000 2.589 124 H HA 0.384 4.940 4.556 0.000 0.000 0.335 124 H C -0.918 174.396 175.328 -0.023 0.000 1.019 124 H CA -0.723 55.185 56.048 -0.235 0.000 1.213 124 H CB 1.728 31.084 29.762 -0.678 0.000 1.472 124 H HN 0.498 nan 8.280 nan 0.000 0.508 125 K N 2.701 123.164 120.400 0.104 0.000 2.687 125 K HA 0.327 4.647 4.320 0.001 0.000 0.249 125 K C 0.580 177.228 176.600 0.080 0.000 0.994 125 K CA 0.058 56.440 56.287 0.159 0.000 0.913 125 K CB 1.090 33.690 32.500 0.166 0.000 1.202 125 K HN 0.885 nan 8.250 nan 0.000 0.460 126 G N 3.875 112.718 108.800 0.072 0.000 2.672 126 G HA2 -0.414 3.546 3.960 0.001 0.000 0.324 126 G HA3 -0.414 3.546 3.960 0.001 0.000 0.324 126 G C 0.549 175.473 174.900 0.041 0.000 1.286 126 G CA 0.679 45.806 45.100 0.045 0.000 1.004 126 G HN 0.685 nan 8.290 nan 0.000 0.548 127 N N 1.794 120.508 118.700 0.023 0.000 2.515 127 N HA 0.074 4.814 4.740 0.001 0.000 0.185 127 N C 0.958 176.471 175.510 0.005 0.000 1.109 127 N CA 0.926 53.984 53.050 0.015 0.000 0.903 127 N CB 0.016 38.506 38.487 0.005 0.000 0.969 127 N HN 0.608 nan 8.380 nan 0.000 0.450 128 K N 0.620 121.019 120.400 -0.002 0.000 2.219 128 K HA 0.079 4.400 4.320 0.001 0.000 0.258 128 K C -0.459 176.122 176.600 -0.031 0.000 1.008 128 K CA -0.163 56.109 56.287 -0.024 0.000 0.928 128 K CB 0.543 33.019 32.500 -0.041 0.000 0.983 128 K HN -0.089 nan 8.250 nan 0.000 0.484 129 D N 2.468 122.842 120.400 -0.043 0.000 2.461 129 D HA 0.285 4.925 4.640 0.001 0.000 0.240 129 D C -1.302 174.953 176.300 -0.075 0.000 1.094 129 D CA -0.377 53.593 54.000 -0.049 0.000 0.868 129 D CB 0.320 41.102 40.800 -0.030 0.000 1.062 129 D HN 0.273 nan 8.370 nan 0.000 0.530 130 L N 2.501 123.656 121.223 -0.114 0.000 2.342 130 L HA 0.823 5.163 4.340 0.001 0.000 0.271 130 L C 1.066 177.852 176.870 -0.140 0.000 1.008 130 L CA -1.013 53.745 54.840 -0.136 0.000 0.818 130 L CB 2.232 44.184 42.059 -0.178 0.000 1.296 130 L HN 0.397 nan 8.230 nan 0.000 0.427 131 G N -0.020 108.708 108.800 -0.119 0.000 2.705 131 G HA2 0.428 4.389 3.960 0.001 0.000 0.299 131 G HA3 0.428 4.389 3.960 0.001 0.000 0.299 131 G C -1.192 173.629 174.900 -0.132 0.000 1.315 131 G CA -0.594 44.447 45.100 -0.099 0.000 1.045 131 G HN 0.604 nan 8.290 nan 0.000 0.517 132 D N -0.969 119.371 120.400 -0.101 0.000 2.423 132 D HA 0.349 4.990 4.640 0.001 0.000 0.238 132 D C -0.262 175.883 176.300 -0.259 0.000 1.142 132 D CA 0.374 54.261 54.000 -0.188 0.000 0.884 132 D CB 1.439 42.215 40.800 -0.040 0.000 1.199 132 D HN 0.195 nan 8.370 nan 0.000 0.438 133 L N 2.651 123.604 121.223 -0.449 0.000 2.381 133 L HA 0.425 4.766 4.340 0.001 0.000 0.274 133 L C -1.824 174.798 176.870 -0.413 0.000 0.988 133 L CA -0.620 54.038 54.840 -0.304 0.000 0.824 133 L CB 0.971 42.895 42.059 -0.225 0.000 1.263 133 L HN 0.346 nan 8.230 nan 0.000 0.410 134 Y N 3.346 123.599 120.300 -0.077 0.000 2.420 134 Y HA 0.836 5.386 4.550 0.000 0.000 0.334 134 Y C 0.245 176.230 175.900 0.142 0.000 1.094 134 Y CA -0.427 57.695 58.100 0.038 0.000 1.126 134 Y CB 2.137 40.668 38.460 0.118 0.000 1.217 134 Y HN 0.726 nan 8.280 nan 0.000 0.462 135 A N 1.569 124.606 122.820 0.362 0.000 2.455 135 A HA 0.693 5.014 4.320 0.001 0.000 0.300 135 A C -1.694 176.087 177.584 0.328 0.000 1.040 135 A CA -0.702 51.547 52.037 0.354 0.000 0.697 135 A CB 0.940 20.060 19.000 0.200 0.000 1.265 135 A HN 0.489 nan 8.150 nan 0.000 0.407 136 V N 3.603 123.732 119.914 0.359 0.000 2.432 136 V HA 0.371 4.492 4.120 0.001 0.000 0.275 136 V C -0.035 176.186 176.094 0.212 0.000 1.043 136 V CA 0.017 62.450 62.300 0.223 0.000 0.925 136 V CB 0.756 32.693 31.823 0.190 0.000 0.985 136 V HN 0.711 nan 8.190 nan 0.000 0.466 137 L N 4.929 126.246 121.223 0.157 0.000 2.330 137 L HA 0.684 5.024 4.340 0.001 0.000 0.271 137 L C -0.040 177.035 176.870 0.342 0.000 1.013 137 L CA -0.506 54.464 54.840 0.217 0.000 0.816 137 L CB 1.734 43.814 42.059 0.035 0.000 1.287 137 L HN 0.583 nan 8.230 nan 0.000 0.435 138 N N 0.354 119.335 118.700 0.469 0.000 2.329 138 N HA 0.302 5.042 4.740 0.001 0.000 0.282 138 N C 0.069 175.834 175.510 0.425 0.000 1.198 138 N CA -0.631 52.695 53.050 0.460 0.000 0.790 138 N CB 2.538 41.188 38.487 0.272 0.000 1.579 138 N HN 0.504 nan 8.380 nan 0.000 0.475 139 R N 0.492 121.098 120.500 0.178 0.000 2.189 139 R HA 0.007 4.347 4.340 0.001 0.000 0.218 139 R C 0.191 176.585 176.300 0.156 0.000 1.074 139 R CA 0.621 56.691 56.100 -0.049 0.000 0.991 139 R CB -0.894 29.262 30.300 -0.240 0.000 0.883 139 R HN 0.479 nan 8.270 nan 0.000 0.457 140 N N 1.559 120.346 118.700 0.145 0.000 2.444 140 N HA 0.015 4.755 4.740 0.001 0.000 0.262 140 N C 0.735 176.232 175.510 -0.023 0.000 0.974 140 N CA -0.179 52.898 53.050 0.045 0.000 0.933 140 N CB 1.353 39.851 38.487 0.018 0.000 1.137 140 N HN 0.036 nan 8.380 nan 0.000 0.498 141 K N 1.891 122.062 120.400 -0.381 0.000 2.280 141 K HA -0.067 4.254 4.320 0.001 0.000 0.202 141 K C -0.316 176.201 176.600 -0.138 0.000 1.047 141 K CA 1.254 57.229 56.287 -0.521 0.000 0.942 141 K CB 0.252 32.147 32.500 -1.009 0.000 0.739 141 K HN 0.368 nan 8.250 nan 0.000 0.457 142 D N 0.906 121.257 120.400 -0.082 0.000 2.369 142 D HA 0.130 4.770 4.640 0.001 0.000 0.211 142 D C -0.213 176.101 176.300 0.024 0.000 1.077 142 D CA 0.063 54.056 54.000 -0.012 0.000 0.842 142 D CB 0.704 41.492 40.800 -0.020 0.000 0.947 142 D HN 0.345 nan 8.370 nan 0.000 0.509 143 A N 1.167 124.010 122.820 0.038 0.000 2.454 143 A HA 0.504 4.825 4.320 0.001 0.000 0.260 143 A C 0.678 178.302 177.584 0.068 0.000 1.106 143 A CA -0.310 51.758 52.037 0.052 0.000 0.780 143 A CB 0.343 19.383 19.000 0.067 0.000 1.044 143 A HN 0.160 nan 8.150 nan 0.000 0.498 144 A N 2.459 125.311 122.820 0.053 0.000 2.483 144 A HA 0.521 4.841 4.320 0.001 0.000 0.238 144 A C 0.956 178.555 177.584 0.026 0.000 1.070 144 A CA 0.245 52.316 52.037 0.057 0.000 0.770 144 A CB -0.154 18.872 19.000 0.043 0.000 1.008 144 A HN 2.181 nan 8.150 nan 0.000 0.497 145 A N 1.969 124.789 122.820 -0.000 0.000 2.492 145 A HA 0.508 4.829 4.320 0.001 0.000 0.254 145 A C 0.939 178.415 177.584 -0.181 0.000 1.091 145 A CA 0.374 52.324 52.037 -0.145 0.000 0.768 145 A CB -0.446 18.290 19.000 -0.441 0.000 1.028 145 A HN 1.623 nan 8.150 nan 0.000 0.498 146 G N 0.867 109.582 108.800 -0.142 0.000 2.557 146 G HA2 0.394 4.354 3.960 0.001 0.000 0.292 146 G HA3 0.394 4.354 3.960 0.001 0.000 0.292 146 G C 0.115 174.903 174.900 -0.187 0.000 1.237 146 G CA -0.225 44.802 45.100 -0.121 0.000 0.978 146 G HN 0.603 nan 8.290 nan 0.000 0.498 147 D N -0.593 119.722 120.400 -0.141 0.000 2.178 147 D HA -0.060 4.581 4.640 0.001 0.000 0.201 147 D C 2.354 178.531 176.300 -0.204 0.000 0.980 147 D CA 0.905 54.808 54.000 -0.162 0.000 0.842 147 D CB 0.197 40.933 40.800 -0.106 0.000 0.948 147 D HN 0.411 nan 8.370 nan 0.000 0.472 148 K N 0.179 120.469 120.400 -0.184 0.000 2.025 148 K HA -0.057 4.263 4.320 0.001 0.000 0.207 148 K C 2.091 178.366 176.600 -0.541 0.000 1.049 148 K CA 0.592 56.706 56.287 -0.288 0.000 0.933 148 K CB -0.347 32.079 32.500 -0.124 0.000 0.714 148 K HN 0.004 nan 8.250 nan 0.000 0.438 149 V N 1.900 121.572 119.914 -0.405 0.000 2.548 149 V HA -0.183 3.938 4.120 0.001 0.000 0.249 149 V C 1.845 177.673 176.094 -0.443 0.000 1.055 149 V CA 1.615 63.658 62.300 -0.428 0.000 1.065 149 V CB -0.184 31.538 31.823 -0.168 0.000 0.681 149 V HN 0.248 nan 8.190 nan 0.000 0.462 150 K N -0.291 119.828 120.400 -0.468 0.000 2.097 150 K HA -0.112 4.209 4.320 0.001 0.000 0.205 150 K C 2.322 178.719 176.600 -0.337 0.000 1.050 150 K CA 1.610 57.586 56.287 -0.517 0.000 0.938 150 K CB -0.240 31.944 32.500 -0.526 0.000 0.718 150 K HN 0.440 nan 8.250 nan 0.000 0.442 151 S N 0.916 116.437 115.700 -0.299 0.000 2.368 151 S HA -0.145 4.326 4.470 0.001 0.000 0.225 151 S C 2.092 176.555 174.600 -0.227 0.000 1.030 151 S CA 1.216 59.280 58.200 -0.227 0.000 0.999 151 S CB -0.170 62.910 63.200 -0.201 0.000 0.844 151 S HN 0.429 nan 8.310 nan 0.000 0.459 152 A N 1.128 123.754 122.820 -0.324 0.000 1.933 152 A HA -0.047 4.273 4.320 0.001 0.000 0.218 152 A C 2.311 179.804 177.584 -0.151 0.000 1.175 152 A CA 1.406 53.297 52.037 -0.244 0.000 0.628 152 A CB -0.859 17.942 19.000 -0.332 0.000 0.814 152 A HN 0.343 nan 8.150 nan 0.000 0.444 153 V N -0.458 119.340 119.914 -0.193 0.000 2.287 153 V HA -0.235 3.886 4.120 0.001 0.000 0.248 153 V C 2.820 178.859 176.094 -0.092 0.000 1.053 153 V CA 2.374 64.588 62.300 -0.143 0.000 1.027 153 V CB -0.867 30.816 31.823 -0.233 0.000 0.646 153 V HN 0.669 nan 8.190 nan 0.000 0.447 154 S N -0.115 115.524 115.700 -0.101 0.000 2.368 154 S HA -0.186 4.284 4.470 0.001 0.000 0.225 154 S C 2.087 176.654 174.600 -0.056 0.000 1.030 154 S CA 1.589 59.751 58.200 -0.064 0.000 0.999 154 S CB -0.370 62.788 63.200 -0.070 0.000 0.844 154 S HN 0.622 nan 8.310 nan 0.000 0.459 155 A N 0.743 123.523 122.820 -0.066 0.000 2.070 155 A HA 0.295 4.616 4.320 0.001 0.000 0.220 155 A C 2.155 179.720 177.584 -0.031 0.000 1.159 155 A CA 1.493 53.503 52.037 -0.044 0.000 0.656 155 A CB -0.904 18.070 19.000 -0.044 0.000 0.800 155 A HN 0.741 nan 8.150 nan 0.000 0.453 156 A N -1.618 121.179 122.820 -0.039 0.000 2.235 156 A HA 0.332 4.653 4.320 0.001 0.000 0.208 156 A C 1.096 178.652 177.584 -0.045 0.000 1.172 156 A CA 1.147 53.162 52.037 -0.035 0.000 0.786 156 A CB -0.880 18.088 19.000 -0.054 0.000 0.804 156 A HN 0.828 nan 8.150 nan 0.000 0.479 157 T N -0.805 113.726 114.554 -0.038 0.000 4.131 157 T HA -0.149 4.201 4.350 0.001 0.000 0.347 157 T C -0.098 174.580 174.700 -0.037 0.000 0.755 157 T CA 1.211 63.293 62.100 -0.029 0.000 1.936 157 T CB -2.189 66.669 68.868 -0.017 0.000 1.861 157 T HN 0.439 nan 8.240 nan 0.000 0.863 158 L N -0.179 121.019 121.223 -0.042 0.000 2.319 158 L HA 0.809 5.150 4.340 0.001 0.000 0.267 158 L C 0.199 177.101 176.870 0.052 0.000 1.011 158 L CA -1.159 53.674 54.840 -0.013 0.000 0.818 158 L CB 1.621 43.662 42.059 -0.031 0.000 1.316 158 L HN -0.015 nan 8.230 nan 0.000 0.432 159 E N 0.283 120.543 120.200 0.100 0.000 2.113 159 E HA 0.157 4.507 4.350 0.001 0.000 0.273 159 E C 0.020 176.742 176.600 0.204 0.000 0.924 159 E CA -0.424 56.041 56.400 0.108 0.000 0.764 159 E CB 0.956 30.689 29.700 0.056 0.000 1.104 159 E HN 0.382 nan 8.360 nan 0.000 0.406 160 F N 3.699 123.638 119.950 -0.019 0.000 2.269 160 F HA -0.152 4.375 4.527 0.000 0.000 0.301 160 F C 1.906 177.731 175.800 0.041 0.000 1.082 160 F CA 1.872 59.803 58.000 -0.115 0.000 1.360 160 F CB -0.117 38.727 39.000 -0.261 0.000 1.041 160 F HN 0.555 nan 8.300 nan 0.000 0.512 161 S N -0.470 115.216 115.700 -0.022 0.000 2.465 161 S HA -0.181 4.289 4.470 0.001 0.000 0.241 161 S C 1.826 176.356 174.600 -0.118 0.000 1.000 161 S CA 0.846 58.986 58.200 -0.100 0.000 0.964 161 S CB -0.494 62.695 63.200 -0.019 0.000 0.763 161 S HN 0.331 nan 8.310 nan 0.000 0.512 162 K N 0.378 120.751 120.400 -0.045 0.000 2.305 162 K HA 0.256 4.577 4.320 0.001 0.000 0.199 162 K C -0.019 176.495 176.600 -0.143 0.000 1.047 162 K CA -0.008 56.236 56.287 -0.073 0.000 0.976 162 K CB -0.450 32.017 32.500 -0.056 0.000 0.765 162 K HN 0.428 nan 8.250 nan 0.000 0.474 163 F N 1.501 121.201 119.950 -0.417 0.000 2.459 163 F HA 0.065 4.592 4.527 0.001 0.000 0.346 163 F C 1.077 176.582 175.800 -0.492 0.000 1.128 163 F CA -0.582 57.139 58.000 -0.466 0.000 1.268 163 F CB 0.307 38.986 39.000 -0.535 0.000 1.161 163 F HN -0.193 nan 8.300 nan 0.000 0.583 164 I N 2.033 122.338 120.570 -0.442 0.000 2.353 164 I HA 0.125 4.296 4.170 0.001 0.000 0.293 164 I C 0.316 176.326 176.117 -0.179 0.000 0.992 164 I CA -0.415 60.646 61.300 -0.398 0.000 1.268 164 I CB 1.015 38.614 38.000 -0.669 0.000 1.387 164 I HN 0.435 nan 8.210 nan 0.000 0.478 165 S N 3.543 119.221 115.700 -0.037 0.000 2.584 165 S HA 0.251 4.721 4.470 0.001 0.000 0.273 165 S C 1.148 175.847 174.600 0.165 0.000 1.311 165 S CA -0.157 58.094 58.200 0.085 0.000 1.034 165 S CB 0.629 63.868 63.200 0.065 0.000 0.939 165 S HN 0.771 nan 8.310 nan 0.000 0.513 166 T N 1.137 115.824 114.554 0.222 0.000 3.086 166 T HA 0.149 4.499 4.350 0.001 0.000 0.250 166 T C 1.406 176.208 174.700 0.171 0.000 1.074 166 T CA 0.051 62.288 62.100 0.228 0.000 0.988 166 T CB -0.121 68.913 68.868 0.276 0.000 0.988 166 T HN 0.769 nan 8.240 nan 0.000 0.530 167 K N 1.473 121.958 120.400 0.141 0.000 2.288 167 K HA -0.005 4.316 4.320 0.001 0.000 0.201 167 K C 0.971 177.621 176.600 0.083 0.000 1.048 167 K CA 0.873 57.226 56.287 0.111 0.000 0.956 167 K CB 0.011 32.567 32.500 0.093 0.000 0.746 167 K HN 0.245 nan 8.250 nan 0.000 0.461 168 E N 1.255 121.501 120.200 0.077 0.000 2.394 168 E HA 0.066 4.417 4.350 0.001 0.000 0.191 168 E C -0.065 176.567 176.600 0.054 0.000 1.044 168 E CA -0.025 56.408 56.400 0.055 0.000 0.939 168 E CB 0.266 29.993 29.700 0.046 0.000 1.089 168 E HN 0.370 nan 8.360 nan 0.000 0.456 169 N N 0.954 119.693 118.700 0.065 0.000 2.203 169 N HA 0.009 4.749 4.740 0.001 0.000 0.207 169 N C -0.291 175.245 175.510 0.043 0.000 1.130 169 N CA -0.088 52.995 53.050 0.054 0.000 0.861 169 N CB 0.338 38.864 38.487 0.065 0.000 1.005 169 N HN 0.062 nan 8.380 nan 0.000 0.507 170 N N -0.387 118.332 118.700 0.031 0.000 2.725 170 N HA -0.165 4.576 4.740 0.001 0.000 0.249 170 N C -0.917 174.575 175.510 -0.031 0.000 1.103 170 N CA 0.491 53.545 53.050 0.007 0.000 0.707 170 N CB -1.987 36.505 38.487 0.007 0.000 1.043 170 N HN 0.282 nan 8.380 nan 0.000 0.553 171 c N 0.587 119.161 118.600 -0.043 0.000 2.637 171 c HA 0.612 5.182 4.570 0.001 0.000 0.418 171 c C 1.277 175.142 174.090 -0.375 0.000 1.319 171 c CA -0.543 55.653 56.329 -0.222 0.000 1.949 171 c CB -0.429 41.959 42.510 -0.202 0.000 2.639 171 c HN 0.523 nan 8.230 nan 0.000 0.594 172 A N 3.190 125.695 122.820 -0.525 0.000 2.355 172 A HA 0.800 5.120 4.320 0.001 0.000 0.317 172 A C -1.310 175.941 177.584 -0.554 0.000 1.094 172 A CA -0.390 51.412 52.037 -0.393 0.000 0.764 172 A CB 0.601 19.462 19.000 -0.231 0.000 1.230 172 A HN 0.807 nan 8.150 nan 0.000 0.448 173 Y N 0.456 120.699 120.300 -0.096 0.000 2.429 173 Y HA 0.413 4.963 4.550 0.001 0.000 0.342 173 Y C 0.069 175.873 175.900 -0.160 0.000 1.004 173 Y CA -0.752 57.255 58.100 -0.155 0.000 1.075 173 Y CB 1.877 40.393 38.460 0.093 0.000 1.214 173 Y HN 0.656 nan 8.280 nan 0.000 0.455 174 D N 1.834 122.162 120.400 -0.120 0.000 2.522 174 D HA 0.113 4.753 4.640 0.001 0.000 0.218 174 D C 0.050 176.348 176.300 -0.004 0.000 1.149 174 D CA 0.026 53.995 54.000 -0.052 0.000 0.981 174 D CB -0.223 40.540 40.800 -0.061 0.000 1.041 174 D HN 0.667 nan 8.370 nan 0.000 0.518 175 N N 1.578 120.302 118.700 0.039 0.000 2.309 175 N HA -0.128 4.612 4.740 0.001 0.000 0.182 175 N C 1.007 176.509 175.510 -0.014 0.000 1.018 175 N CA 0.648 53.708 53.050 0.017 0.000 0.876 175 N CB 0.241 38.752 38.487 0.040 0.000 0.972 175 N HN 0.372 nan 8.380 nan 0.000 0.434 176 D N 0.513 120.904 120.400 -0.016 0.000 2.117 176 D HA -0.080 4.560 4.640 0.001 0.000 0.197 176 D C 1.685 177.960 176.300 -0.041 0.000 0.987 176 D CA 1.001 54.984 54.000 -0.029 0.000 0.829 176 D CB -0.200 40.583 40.800 -0.028 0.000 0.961 176 D HN 0.190 nan 8.370 nan 0.000 0.460 177 S N 0.753 116.420 115.700 -0.055 0.000 2.368 177 S HA -0.067 4.403 4.470 0.001 0.000 0.225 177 S C 2.245 176.807 174.600 -0.063 0.000 1.030 177 S CA 0.394 58.530 58.200 -0.106 0.000 0.999 177 S CB -0.204 62.869 63.200 -0.211 0.000 0.844 177 S HN 0.228 nan 8.310 nan 0.000 0.459 178 L N 1.089 122.321 121.223 0.015 0.000 2.046 178 L HA -0.160 4.180 4.340 0.001 0.000 0.208 178 L C 2.442 179.321 176.870 0.015 0.000 1.077 178 L CA 1.298 56.176 54.840 0.062 0.000 0.747 178 L CB -0.380 41.711 42.059 0.054 0.000 0.896 178 L HN 0.277 nan 8.230 nan 0.000 0.432 179 K N -0.293 120.096 120.400 -0.018 0.000 2.057 179 K HA -0.148 4.172 4.320 0.001 0.000 0.207 179 K C 2.280 178.870 176.600 -0.015 0.000 1.049 179 K CA 1.755 58.027 56.287 -0.025 0.000 0.931 179 K CB -0.191 32.285 32.500 -0.040 0.000 0.714 179 K HN 0.375 nan 8.250 nan 0.000 0.440 180 S N 1.327 117.012 115.700 -0.025 0.000 2.423 180 S HA -0.069 4.402 4.470 0.001 0.000 0.231 180 S C 1.983 176.574 174.600 -0.015 0.000 1.014 180 S CA 0.728 58.913 58.200 -0.024 0.000 0.965 180 S CB -0.486 62.691 63.200 -0.037 0.000 0.785 180 S HN 0.179 nan 8.310 nan 0.000 0.495 181 L N 0.794 122.010 121.223 -0.012 0.000 2.265 181 L HA 0.042 4.383 4.340 0.001 0.000 0.215 181 L C 2.286 179.179 176.870 0.038 0.000 1.117 181 L CA 0.661 55.507 54.840 0.010 0.000 0.782 181 L CB -0.617 41.462 42.059 0.033 0.000 0.914 181 L HN 0.332 nan 8.230 nan 0.000 0.441 182 L N -0.267 120.978 121.223 0.036 0.000 2.189 182 L HA -0.211 4.129 4.340 0.001 0.000 0.214 182 L C 2.519 179.409 176.870 0.033 0.000 1.097 182 L CA 1.817 56.683 54.840 0.044 0.000 0.764 182 L CB -0.826 41.255 42.059 0.037 0.000 0.900 182 L HN 0.472 nan 8.230 nan 0.000 0.436 183 T N -4.446 110.120 114.554 0.020 0.000 3.107 183 T HA 0.082 4.432 4.350 0.001 0.000 0.249 183 T C 0.931 175.641 174.700 0.018 0.000 1.096 183 T CA -0.178 61.931 62.100 0.015 0.000 1.012 183 T CB 0.214 69.085 68.868 0.006 0.000 0.977 183 T HN -0.045 nan 8.240 nan 0.000 0.527 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.303 56.287 0.027 0.000 0.838 184 K CB 0.000 32.515 32.500 0.025 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543