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 2bv0_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAH GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 L N 2.729 123.950 121.223 -0.003 0.000 2.352 5 L HA 0.563 4.903 4.340 0.000 0.000 0.269 5 L C 0.099 176.968 176.870 -0.002 0.000 1.034 5 L CA -0.921 53.917 54.840 -0.003 0.000 0.806 5 L CB 1.257 43.313 42.059 -0.005 0.000 1.244 5 L HN 0.370 nan 8.230 nan 0.000 0.447 6 K N 1.084 121.484 120.400 -0.000 0.000 2.143 6 K HA 0.212 4.532 4.320 0.000 0.000 0.272 6 K C -0.356 176.245 176.600 0.002 0.000 1.001 6 K CA -0.604 55.684 56.287 0.002 0.000 0.915 6 K CB 1.330 33.832 32.500 0.003 0.000 1.047 6 K HN 0.480 nan 8.250 nan 0.000 0.458 7 E N 1.459 121.661 120.200 0.004 0.000 2.442 7 E HA -0.051 4.299 4.350 0.000 0.000 0.262 7 E C -0.676 175.928 176.600 0.006 0.000 1.004 7 E CA 0.124 56.527 56.400 0.005 0.000 0.928 7 E CB 0.597 30.304 29.700 0.011 0.000 0.937 7 E HN 0.349 nan 8.360 nan 0.000 0.446 8 T N 6.513 121.069 114.554 0.003 0.000 2.908 8 T HA 0.078 4.428 4.350 0.000 0.000 0.301 8 T C -2.041 172.664 174.700 0.008 0.000 1.019 8 T CA -0.900 61.202 62.100 0.002 0.000 1.152 8 T CB 0.395 69.261 68.868 -0.002 0.000 0.966 8 T HN 0.436 nan 8.240 nan 0.000 0.540 9 P HA 0.164 nan 4.420 nan 0.000 0.271 9 P C -0.165 177.143 177.300 0.014 0.000 1.216 9 P CA -0.402 62.705 63.100 0.012 0.000 0.776 9 P CB 0.719 32.424 31.700 0.008 0.000 0.881 10 S N 1.933 117.646 115.700 0.022 0.000 2.585 10 S HA 0.171 4.641 4.470 0.000 0.000 0.273 10 S C -0.257 174.354 174.600 0.018 0.000 1.339 10 S CA -0.283 57.933 58.200 0.028 0.000 1.028 10 S CB -0.064 63.164 63.200 0.047 0.000 0.906 10 S HN 0.392 nan 8.310 nan 0.000 0.528 11 Q N 1.234 121.043 119.800 0.015 0.000 2.416 11 Q HA 0.265 4.605 4.340 0.000 0.000 0.281 11 Q C -0.381 175.628 176.000 0.015 0.000 1.067 11 Q CA -0.625 55.184 55.803 0.010 0.000 0.809 11 Q CB 1.608 30.346 28.738 0.001 0.000 1.418 11 Q HN 0.794 nan 8.270 nan 0.000 0.411 12 T N -0.511 114.055 114.554 0.019 0.000 2.908 12 T HA 0.074 4.424 4.350 0.000 0.000 0.325 12 T C 1.333 176.037 174.700 0.007 0.000 1.092 12 T CA 1.022 63.142 62.100 0.032 0.000 1.125 12 T CB 0.328 69.223 68.868 0.046 0.000 1.016 12 T HN 0.708 nan 8.240 nan 0.000 0.550 13 G N 1.883 110.685 108.800 0.004 0.000 2.484 13 G HA2 0.406 4.366 3.960 0.000 0.000 0.218 13 G HA3 0.406 4.366 3.960 0.000 0.000 0.218 13 G C 0.933 175.794 174.900 -0.065 0.000 1.130 13 G CA 0.480 45.541 45.100 -0.065 0.000 0.784 13 G HN 1.545 nan 8.290 nan 0.000 0.543 14 G N -0.071 108.709 108.800 -0.033 0.000 2.829 14 G HA2 -0.125 3.836 3.960 0.000 0.000 0.628 14 G HA3 -0.125 3.836 3.960 0.000 0.000 0.628 14 G C -0.975 173.753 174.900 -0.287 0.000 1.412 14 G CA -0.056 44.968 45.100 -0.127 0.000 0.864 14 G HN 0.168 nan 8.290 nan 0.000 0.544 15 P HA -0.047 nan 4.420 nan 0.000 0.226 15 P C 0.536 177.515 177.300 -0.534 0.000 1.153 15 P CA 1.547 64.234 63.100 -0.689 0.000 0.777 15 P CB -0.019 31.045 31.700 -1.060 0.000 0.794 16 Y N -1.503 118.721 120.300 -0.126 0.000 2.607 16 Y HA 0.186 4.736 4.550 0.000 0.000 0.266 16 Y C 2.050 177.893 175.900 -0.094 0.000 1.178 16 Y CA -1.109 56.965 58.100 -0.043 0.000 1.226 16 Y CB -0.947 37.505 38.460 -0.013 0.000 1.144 16 Y HN -0.246 nan 8.280 nan 0.000 0.528 17 V N 0.932 120.756 119.914 -0.151 0.000 3.207 17 V HA -0.299 3.821 4.120 0.000 0.000 0.273 17 V C 1.004 177.029 176.094 -0.115 0.000 1.182 17 V CA 2.168 64.368 62.300 -0.166 0.000 1.186 17 V CB -0.622 31.079 31.823 -0.203 0.000 0.801 17 V HN 0.622 nan 8.190 nan 0.000 0.548 18 H N -2.383 116.780 119.070 0.156 0.000 2.705 18 H HA 0.313 4.870 4.556 0.000 0.000 0.269 18 H C 1.764 177.163 175.328 0.117 0.000 0.998 18 H CA 0.299 56.428 56.048 0.136 0.000 1.193 18 H CB -0.258 29.586 29.762 0.136 0.000 1.485 18 H HN 0.433 nan 8.280 nan 0.000 0.521 19 I N 0.778 121.490 120.570 0.238 0.000 2.315 19 I HA -0.110 4.060 4.170 0.000 0.000 0.248 19 I C 2.358 178.541 176.117 0.110 0.000 1.117 19 I CA 1.592 62.971 61.300 0.131 0.000 1.404 19 I CB 0.038 38.081 38.000 0.072 0.000 1.071 19 I HN 0.506 nan 8.210 nan 0.000 0.419 20 G N -0.528 108.343 108.800 0.120 0.000 2.656 20 G HA2 0.019 3.979 3.960 0.000 0.000 0.211 20 G HA3 0.019 3.979 3.960 0.000 0.000 0.211 20 G C 1.247 176.239 174.900 0.153 0.000 1.137 20 G CA 0.021 45.191 45.100 0.117 0.000 0.802 20 G HN 0.109 nan 8.290 nan 0.000 0.527 21 L N -0.324 120.989 121.223 0.151 0.000 2.556 21 L HA 0.522 4.862 4.340 0.000 0.000 0.226 21 L C 0.860 177.855 176.870 0.209 0.000 1.089 21 L CA 0.624 55.565 54.840 0.169 0.000 0.864 21 L CB 0.201 42.332 42.059 0.120 0.000 1.067 21 L HN 0.069 nan 8.230 nan 0.000 0.477 22 L N 1.111 122.458 121.223 0.206 0.000 2.669 22 L HA 0.222 4.562 4.340 0.000 0.000 0.273 22 L C -1.413 175.537 176.870 0.133 0.000 1.441 22 L CA -0.621 54.320 54.840 0.168 0.000 0.745 22 L CB 1.250 43.388 42.059 0.131 0.000 1.044 22 L HN -0.080 nan 8.230 nan 0.000 0.523 23 P HA -0.248 nan 4.420 nan 0.000 0.216 23 P C 1.341 178.656 177.300 0.024 0.000 1.153 23 P CA 1.357 64.488 63.100 0.052 0.000 0.858 23 P CB 0.380 32.058 31.700 -0.037 0.000 0.789 24 K N -0.264 120.162 120.400 0.043 0.000 2.218 24 K HA -0.168 4.152 4.320 0.000 0.000 0.205 24 K C 1.840 178.445 176.600 0.007 0.000 1.046 24 K CA 1.319 57.621 56.287 0.025 0.000 0.933 24 K CB -0.087 32.443 32.500 0.050 0.000 0.728 24 K HN 0.356 nan 8.250 nan 0.000 0.454 25 Q N -1.610 118.190 119.800 -0.001 0.000 2.204 25 Q HA 0.163 4.503 4.340 0.000 0.000 0.209 25 Q C 0.470 176.451 176.000 -0.032 0.000 0.861 25 Q CA -0.032 55.744 55.803 -0.045 0.000 0.971 25 Q CB 1.217 29.893 28.738 -0.103 0.000 1.095 25 Q HN 0.158 nan 8.270 nan 0.000 0.486 26 A N 0.979 123.811 122.820 0.020 0.000 2.571 26 A HA 0.192 4.512 4.320 0.000 0.000 0.274 26 A C -0.054 177.549 177.584 0.032 0.000 1.196 26 A CA -0.418 51.660 52.037 0.069 0.000 0.957 26 A CB -0.201 18.858 19.000 0.097 0.000 1.150 26 A HN 0.550 nan 8.150 nan 0.000 0.539 27 N N -0.461 118.246 118.700 0.012 0.000 2.758 27 N HA -0.146 4.594 4.740 0.000 0.000 0.248 27 N C -0.717 174.779 175.510 -0.024 0.000 1.076 27 N CA 0.727 53.775 53.050 -0.003 0.000 0.696 27 N CB -1.373 37.116 38.487 0.003 0.000 0.979 27 N HN 0.546 nan 8.380 nan 0.000 0.550 28 I N 0.534 121.082 120.570 -0.037 0.000 2.390 28 I HA 0.159 4.329 4.170 0.000 0.000 0.283 28 I C 0.059 176.112 176.117 -0.106 0.000 1.016 28 I CA -0.432 60.823 61.300 -0.076 0.000 1.151 28 I CB 1.298 39.243 38.000 -0.092 0.000 1.293 28 I HN 0.024 nan 8.210 nan 0.000 0.458 29 E N 4.931 125.074 120.200 -0.095 0.000 1.892 29 E HA 0.075 4.425 4.350 0.000 0.000 0.271 29 E C 0.960 177.472 176.600 -0.147 0.000 1.146 29 E CA -0.114 56.230 56.400 -0.095 0.000 1.096 29 E CB 0.432 30.100 29.700 -0.054 0.000 1.155 29 E HN 0.592 nan 8.360 nan 0.000 0.458 30 V N -0.860 118.880 119.914 -0.291 0.000 3.263 30 V HA 0.337 4.457 4.120 0.000 0.000 0.248 30 V C 0.542 176.496 176.094 -0.233 0.000 1.145 30 V CA 0.210 62.286 62.300 -0.373 0.000 1.107 30 V CB -0.314 31.081 31.823 -0.714 0.000 0.797 30 V HN 0.181 nan 8.190 nan 0.000 0.467 31 F N 0.666 120.615 119.950 -0.001 0.000 2.450 31 F HA 0.513 5.040 4.527 -0.000 0.000 0.332 31 F C 1.514 177.287 175.800 -0.046 0.000 1.093 31 F CA -0.660 57.337 58.000 -0.005 0.000 1.003 31 F CB 2.280 41.295 39.000 0.025 0.000 1.151 31 F HN -0.115 nan 8.300 nan 0.000 0.474 32 E N 0.770 121.036 120.200 0.110 0.000 2.051 32 E HA -0.092 4.258 4.350 0.000 0.000 0.189 32 E C 0.039 176.467 176.600 -0.287 0.000 0.979 32 E CA 0.637 56.948 56.400 -0.148 0.000 0.803 32 E CB 0.236 29.770 29.700 -0.276 0.000 0.761 32 E HN 0.459 nan 8.360 nan 0.000 0.451 33 H N 0.932 120.066 119.070 0.107 0.000 2.519 33 H HA 0.308 4.864 4.556 0.000 0.000 0.316 33 H C -0.548 174.837 175.328 0.096 0.000 1.065 33 H CA -0.362 55.731 56.048 0.076 0.000 1.264 33 H CB 0.728 30.509 29.762 0.031 0.000 1.413 33 H HN 0.097 nan 8.280 nan 0.000 0.465 34 N N 3.570 122.395 118.700 0.209 0.000 2.362 34 N HA 0.262 5.002 4.740 0.000 0.000 0.298 34 N C -0.104 175.521 175.510 0.192 0.000 1.048 34 N CA -0.654 52.520 53.050 0.206 0.000 0.858 34 N CB 2.555 41.157 38.487 0.191 0.000 1.218 34 N HN 0.358 nan 8.380 nan 0.000 0.488 35 L N 1.624 122.973 121.223 0.211 0.000 2.371 35 L HA 0.296 4.636 4.340 0.000 0.000 0.272 35 L C 0.425 177.418 176.870 0.206 0.000 1.124 35 L CA -0.228 54.773 54.840 0.267 0.000 0.816 35 L CB 0.439 42.738 42.059 0.399 0.000 1.129 35 L HN 0.688 nan 8.230 nan 0.000 0.448 36 D N 0.182 120.681 120.400 0.165 0.000 3.057 36 D HA 0.109 4.749 4.640 0.000 0.000 0.328 36 D C -0.186 176.143 176.300 0.049 0.000 1.317 36 D CA -0.646 53.404 54.000 0.084 0.000 0.973 36 D CB 0.233 41.082 40.800 0.081 0.000 1.424 36 D HN 0.380 nan 8.370 nan 0.000 0.569 37 N N -0.866 117.854 118.700 0.035 0.000 2.276 37 N HA 0.025 4.765 4.740 0.000 0.000 0.212 37 N C -0.783 174.848 175.510 0.200 0.000 1.127 37 N CA -0.315 52.790 53.050 0.091 0.000 0.834 37 N CB -0.465 37.881 38.487 -0.235 0.000 1.014 37 N HN 0.497 nan 8.380 nan 0.000 0.491 38 N N 0.725 119.515 118.700 0.150 0.000 2.501 38 N HA 0.180 4.920 4.740 0.000 0.000 0.245 38 N C -0.365 175.242 175.510 0.162 0.000 0.974 38 N CA -0.445 52.697 53.050 0.154 0.000 0.941 38 N CB 0.713 39.268 38.487 0.114 0.000 1.122 38 N HN -0.080 nan 8.380 nan 0.000 0.507 39 L N 3.474 124.811 121.223 0.190 0.000 2.592 39 L HA 0.216 4.556 4.340 0.000 0.000 0.227 39 L C -0.095 176.932 176.870 0.262 0.000 1.127 39 L CA 0.291 55.244 54.840 0.188 0.000 0.884 39 L CB 0.410 42.586 42.059 0.195 0.000 1.065 39 L HN 0.369 nan 8.230 nan 0.000 0.457 40 V N 0.300 120.337 119.914 0.206 0.000 2.364 40 V HA 0.290 4.411 4.120 0.000 0.000 0.272 40 V C 0.180 176.357 176.094 0.138 0.000 1.036 40 V CA -0.675 61.731 62.300 0.175 0.000 0.880 40 V CB 0.972 32.867 31.823 0.120 0.000 0.991 40 V HN 0.257 nan 8.190 nan 0.000 0.460 41 Q N 2.269 122.152 119.800 0.138 0.000 2.195 41 Q HA 0.267 4.607 4.340 0.000 0.000 0.250 41 Q C 0.880 176.925 176.000 0.075 0.000 0.988 41 Q CA -0.688 55.176 55.803 0.102 0.000 0.911 41 Q CB 1.313 30.114 28.738 0.106 0.000 1.258 41 Q HN 0.832 nan 8.270 nan 0.000 0.475 42 D N 0.454 120.889 120.400 0.058 0.000 2.158 42 D HA -0.210 4.430 4.640 0.000 0.000 0.197 42 D C 0.383 176.703 176.300 0.032 0.000 0.995 42 D CA 1.516 55.541 54.000 0.041 0.000 0.846 42 D CB -0.115 40.706 40.800 0.035 0.000 0.941 42 D HN 0.370 nan 8.370 nan 0.000 0.456 43 N N -0.333 118.389 118.700 0.035 0.000 2.270 43 N HA 0.043 4.783 4.740 0.000 0.000 0.198 43 N C -0.554 174.967 175.510 0.018 0.000 1.117 43 N CA 0.086 53.150 53.050 0.023 0.000 0.845 43 N CB 0.599 39.100 38.487 0.024 0.000 0.980 43 N HN 0.061 nan 8.380 nan 0.000 0.486 44 T N 1.352 115.924 114.554 0.030 0.000 2.928 44 T HA 0.037 4.387 4.350 0.000 0.000 0.305 44 T C 0.482 175.150 174.700 -0.053 0.000 1.035 44 T CA 0.212 62.319 62.100 0.011 0.000 1.145 44 T CB 0.622 69.524 68.868 0.057 0.000 0.963 44 T HN 0.160 nan 8.240 nan 0.000 0.545 45 Q N 1.012 120.748 119.800 -0.107 0.000 2.260 45 Q HA 0.581 4.921 4.340 0.000 0.000 0.242 45 Q C 0.731 176.620 176.000 -0.185 0.000 0.932 45 Q CA -0.267 55.461 55.803 -0.125 0.000 0.891 45 Q CB 1.445 30.110 28.738 -0.122 0.000 1.222 45 Q HN 1.026 nan 8.270 nan 0.000 0.453 46 G N 0.778 109.492 108.800 -0.144 0.000 2.462 46 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 46 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 46 G C -1.389 173.439 174.900 -0.120 0.000 1.295 46 G CA -0.793 44.212 45.100 -0.159 0.000 0.941 46 G HN 0.691 nan 8.290 nan 0.000 0.554 47 Q N -0.159 119.569 119.800 -0.120 0.000 2.279 47 Q HA 0.723 5.063 4.340 0.000 0.000 0.256 47 Q C 0.219 176.178 176.000 -0.067 0.000 0.937 47 Q CA -0.621 55.132 55.803 -0.083 0.000 0.933 47 Q CB 1.028 29.721 28.738 -0.075 0.000 1.189 47 Q HN 0.510 nan 8.270 nan 0.000 0.417 48 R N 2.850 123.329 120.500 -0.035 0.000 2.489 48 R HA 0.369 4.709 4.340 0.000 0.000 0.287 48 R C -0.238 176.076 176.300 0.023 0.000 1.053 48 R CA 0.293 56.392 56.100 -0.001 0.000 1.036 48 R CB 0.175 30.481 30.300 0.011 0.000 0.966 48 R HN 0.785 nan 8.270 nan 0.000 0.432 49 I N -1.952 118.657 120.570 0.065 0.000 2.994 49 I HA 0.595 4.765 4.170 0.000 0.000 0.306 49 I C -0.760 175.453 176.117 0.161 0.000 1.195 49 I CA -1.321 60.052 61.300 0.121 0.000 1.001 49 I CB 2.519 40.648 38.000 0.215 0.000 1.244 49 I HN 0.406 nan 8.210 nan 0.000 0.437 50 R N 3.489 124.092 120.500 0.171 0.000 2.445 50 R HA 0.699 5.039 4.340 0.000 0.000 0.308 50 R C -1.904 174.558 176.300 0.270 0.000 0.961 50 R CA -0.727 55.485 56.100 0.188 0.000 0.862 50 R CB 1.847 32.213 30.300 0.110 0.000 1.144 50 R HN 0.760 nan 8.270 nan 0.000 0.447 51 L N 4.504 125.928 121.223 0.335 0.000 2.305 51 L HA 0.449 4.789 4.340 0.000 0.000 0.284 51 L C -1.068 175.960 176.870 0.263 0.000 1.013 51 L CA 0.079 55.157 54.840 0.398 0.000 0.819 51 L CB 1.299 43.660 42.059 0.503 0.000 1.227 51 L HN 0.857 nan 8.230 nan 0.000 0.417 52 E N 3.438 123.649 120.200 0.018 0.000 2.433 52 E HA 0.916 5.266 4.350 0.000 0.000 0.278 52 E C -0.844 175.336 176.600 -0.701 0.000 0.976 52 E CA -0.884 55.272 56.400 -0.407 0.000 0.793 52 E CB 2.036 31.683 29.700 -0.089 0.000 1.311 52 E HN 0.760 nan 8.360 nan 0.000 0.460 53 G N 0.293 108.318 108.800 -1.292 0.000 2.325 53 G HA2 0.338 4.298 3.960 0.000 0.000 0.295 53 G HA3 0.338 4.298 3.960 0.000 0.000 0.295 53 G C -1.716 172.390 174.900 -1.323 0.000 1.274 53 G CA -0.721 43.786 45.100 -0.988 0.000 0.857 53 G HN 0.489 nan 8.290 nan 0.000 0.499 54 Q N -1.510 117.870 119.800 -0.701 0.000 2.495 54 Q HA 0.673 5.013 4.340 0.000 0.000 0.287 54 Q C -1.354 174.450 176.000 -0.326 0.000 1.078 54 Q CA -0.960 54.450 55.803 -0.654 0.000 0.793 54 Q CB 3.302 31.371 28.738 -1.116 0.000 1.459 54 Q HN 0.415 nan 8.270 nan 0.000 0.422 55 V N 1.772 121.474 119.914 -0.353 0.000 2.448 55 V HA 0.503 4.624 4.120 0.000 0.000 0.295 55 V C -1.133 174.682 176.094 -0.465 0.000 1.025 55 V CA -0.512 61.645 62.300 -0.238 0.000 0.859 55 V CB 0.714 32.504 31.823 -0.056 0.000 0.988 55 V HN 0.537 nan 8.190 nan 0.000 0.431 56 F N 3.144 123.109 119.950 0.024 0.000 2.480 56 F HA 0.530 5.057 4.527 0.000 0.000 0.329 56 F C 0.593 176.400 175.800 0.012 0.000 1.091 56 F CA -0.867 57.138 58.000 0.008 0.000 0.972 56 F CB 1.458 40.450 39.000 -0.012 0.000 1.150 56 F HN 0.668 nan 8.300 nan 0.000 0.467 57 D N 0.872 121.388 120.400 0.193 0.000 2.440 57 D HA 0.194 4.834 4.640 0.000 0.000 0.269 57 D C 1.428 177.787 176.300 0.099 0.000 1.249 57 D CA -0.490 53.573 54.000 0.106 0.000 1.055 57 D CB 0.036 40.872 40.800 0.060 0.000 1.104 57 D HN 0.582 nan 8.370 nan 0.000 0.561 58 G N -1.319 107.511 108.800 0.050 0.000 2.559 58 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 58 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 58 G C 1.256 176.167 174.900 0.017 0.000 1.126 58 G CA 0.140 45.256 45.100 0.028 0.000 0.778 58 G HN 0.388 nan 8.290 nan 0.000 0.543 59 L N -0.442 120.798 121.223 0.029 0.000 2.640 59 L HA 0.300 4.640 4.340 0.000 0.000 0.230 59 L C 1.798 178.681 176.870 0.022 0.000 1.123 59 L CA 0.422 55.273 54.840 0.018 0.000 0.900 59 L CB 0.392 42.464 42.059 0.022 0.000 1.146 59 L HN 0.314 nan 8.230 nan 0.000 0.484 60 G N 1.095 109.926 108.800 0.052 0.000 2.131 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.223 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.223 60 G C -0.311 174.707 174.900 0.198 0.000 0.990 60 G CA -0.094 45.026 45.100 0.033 0.000 0.671 60 G HN 0.153 nan 8.290 nan 0.000 0.521 61 L N 2.288 123.643 121.223 0.220 0.000 2.307 61 L HA 0.713 5.053 4.340 0.000 0.000 0.282 61 L C -1.778 175.237 176.870 0.243 0.000 1.051 61 L CA -2.404 52.568 54.840 0.219 0.000 0.804 61 L CB 0.844 42.972 42.059 0.115 0.000 1.197 61 L HN -0.045 nan 8.230 nan 0.000 0.431 62 P HA 0.112 nan 4.420 nan 0.000 0.271 62 P C -1.029 176.252 177.300 -0.032 0.000 1.218 62 P CA -0.351 62.673 63.100 -0.126 0.000 0.780 62 P CB 0.716 32.285 31.700 -0.218 0.000 0.901 63 L N 3.990 125.178 121.223 -0.057 0.000 2.290 63 L HA 0.260 4.600 4.340 0.000 0.000 0.284 63 L C 1.768 178.678 176.870 0.066 0.000 1.078 63 L CA 0.573 55.426 54.840 0.022 0.000 0.815 63 L CB 0.201 42.270 42.059 0.017 0.000 1.162 63 L HN 0.304 nan 8.230 nan 0.000 0.435 64 R N 1.104 121.682 120.500 0.130 0.000 2.432 64 R HA 0.095 4.435 4.340 0.000 0.000 0.260 64 R C -0.125 176.401 176.300 0.378 0.000 0.935 64 R CA 0.189 56.426 56.100 0.229 0.000 1.080 64 R CB 0.264 30.703 30.300 0.232 0.000 1.155 64 R HN 0.709 nan 8.270 nan 0.000 0.531 65 D N -0.692 119.879 120.400 0.285 0.000 2.501 65 D HA 0.013 4.653 4.640 0.000 0.000 0.224 65 D C 0.222 176.660 176.300 0.230 0.000 1.202 65 D CA -0.282 53.930 54.000 0.353 0.000 0.829 65 D CB 0.112 41.019 40.800 0.179 0.000 1.023 65 D HN -0.128 nan 8.370 nan 0.000 0.499 66 V N 0.635 120.663 119.914 0.190 0.000 2.732 66 V HA 0.427 4.548 4.120 0.000 0.000 0.297 66 V C -0.583 175.578 176.094 0.111 0.000 1.060 66 V CA -0.784 61.573 62.300 0.094 0.000 1.038 66 V CB 1.541 33.380 31.823 0.026 0.000 1.003 66 V HN 0.236 nan 8.190 nan 0.000 0.481 67 L N 6.851 128.127 121.223 0.089 0.000 2.333 67 L HA 0.645 4.986 4.340 0.000 0.000 0.280 67 L C -0.878 176.056 176.870 0.108 0.000 1.004 67 L CA -0.152 54.770 54.840 0.137 0.000 0.820 67 L CB 1.406 43.569 42.059 0.173 0.000 1.247 67 L HN 0.527 nan 8.230 nan 0.000 0.416 68 I N 3.904 124.502 120.570 0.047 0.000 2.608 68 I HA 0.504 4.674 4.170 0.000 0.000 0.295 68 I C -0.433 175.782 176.117 0.164 0.000 1.049 68 I CA -0.495 60.800 61.300 -0.009 0.000 1.063 68 I CB 1.965 39.825 38.000 -0.234 0.000 1.248 68 I HN 0.685 nan 8.210 nan 0.000 0.424 69 E N 5.290 125.541 120.200 0.085 0.000 2.343 69 E HA 0.713 5.064 4.350 0.000 0.000 0.270 69 E C -1.050 175.448 176.600 -0.170 0.000 0.895 69 E CA -0.761 55.635 56.400 -0.008 0.000 0.767 69 E CB 3.520 33.308 29.700 0.147 0.000 1.248 69 E HN 0.549 nan 8.360 nan 0.000 0.440 70 I N -2.097 118.218 120.570 -0.424 0.000 2.892 70 I HA 0.662 4.833 4.170 0.000 0.000 0.306 70 I C -1.205 174.919 176.117 0.011 0.000 1.078 70 I CA -0.901 60.206 61.300 -0.322 0.000 1.032 70 I CB 2.439 40.020 38.000 -0.698 0.000 1.229 70 I HN 0.583 nan 8.210 nan 0.000 0.435 71 W N 5.803 127.080 121.300 -0.038 0.000 3.042 71 W HA 0.577 5.237 4.660 0.001 0.000 0.337 71 W C -2.035 174.574 176.519 0.151 0.000 1.086 71 W CA -0.442 56.977 57.345 0.123 0.000 1.236 71 W CB 2.109 31.677 29.460 0.180 0.000 1.381 71 W HN 0.923 nan 8.180 nan 0.000 0.472 72 Q N 3.626 123.114 119.800 -0.520 0.000 2.630 72 Q HA 0.753 5.093 4.340 0.000 0.000 0.295 72 Q C -1.607 174.013 176.000 -0.634 0.000 0.944 72 Q CA -0.997 54.542 55.803 -0.441 0.000 0.766 72 Q CB 1.761 30.379 28.738 -0.200 0.000 1.471 72 Q HN 0.419 nan 8.270 nan 0.000 0.416 73 A N 0.851 123.185 122.820 -0.809 0.000 2.257 73 A HA 0.536 4.856 4.320 0.000 0.000 0.289 73 A C -0.351 177.032 177.584 -0.334 0.000 1.095 73 A CA 0.081 51.568 52.037 -0.916 0.000 0.836 73 A CB 0.180 18.437 19.000 -1.239 0.000 1.111 73 A HN 0.870 nan 8.150 nan 0.000 0.497 74 D N -0.904 119.320 120.400 -0.292 0.000 2.425 74 D HA 0.094 4.734 4.640 0.000 0.000 0.274 74 D C 1.059 177.099 176.300 -0.434 0.000 1.242 74 D CA 0.466 54.180 54.000 -0.477 0.000 1.060 74 D CB -0.507 40.102 40.800 -0.317 0.000 1.112 74 D HN 0.312 nan 8.370 nan 0.000 0.561 75 T N -1.547 112.748 114.554 -0.431 0.000 2.929 75 T HA -0.106 4.245 4.350 0.000 0.000 0.271 75 T C 0.868 175.433 174.700 -0.226 0.000 1.085 75 T CA 1.026 62.941 62.100 -0.309 0.000 1.125 75 T CB -0.475 68.234 68.868 -0.264 0.000 0.874 75 T HN 0.304 nan 8.240 nan 0.000 0.494 76 N N 0.243 118.821 118.700 -0.204 0.000 2.270 76 N HA 0.202 4.942 4.740 0.000 0.000 0.198 76 N C 1.150 176.564 175.510 -0.160 0.000 1.117 76 N CA 0.707 53.667 53.050 -0.151 0.000 0.845 76 N CB 0.555 38.975 38.487 -0.112 0.000 0.980 76 N HN 0.517 nan 8.380 nan 0.000 0.486 77 G N 0.338 109.001 108.800 -0.228 0.000 2.160 77 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 77 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 77 G C -0.286 174.449 174.900 -0.274 0.000 1.022 77 G CA 0.101 45.041 45.100 -0.268 0.000 0.741 77 G HN 0.171 nan 8.290 nan 0.000 0.508 78 V N 0.252 120.012 119.914 -0.256 0.000 2.459 78 V HA 0.572 4.693 4.120 0.000 0.000 0.295 78 V C 0.166 176.131 176.094 -0.215 0.000 1.029 78 V CA -1.217 60.989 62.300 -0.158 0.000 0.874 78 V CB 1.383 33.172 31.823 -0.056 0.000 0.985 78 V HN 0.247 nan 8.190 nan 0.000 0.438 79 Y N 5.583 125.879 120.300 -0.007 0.000 2.319 79 Y HA 0.318 4.869 4.550 0.001 0.000 0.328 79 Y C -1.578 174.387 175.900 0.108 0.000 1.133 79 Y CA -1.912 56.186 58.100 -0.003 0.000 1.265 79 Y CB 1.292 39.808 38.460 0.094 0.000 1.218 79 Y HN 0.433 nan 8.280 nan 0.000 0.508 80 P HA 0.054 nan 4.420 nan 0.000 0.225 80 P C -0.736 176.783 177.300 0.365 0.000 1.813 80 P CA 0.140 63.407 63.100 0.279 0.000 1.013 80 P CB 0.417 32.248 31.700 0.219 0.000 1.961 81 S N 1.031 116.925 115.700 0.322 0.000 2.536 81 S HA 0.190 4.660 4.470 0.000 0.000 0.271 81 S C 1.058 175.744 174.600 0.143 0.000 1.134 81 S CA -0.525 57.818 58.200 0.237 0.000 0.897 81 S CB 1.511 64.899 63.200 0.314 0.000 1.094 81 S HN 0.135 nan 8.310 nan 0.000 0.473 82 Q N 2.148 121.993 119.800 0.074 0.000 2.291 82 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 82 Q C 1.811 177.839 176.000 0.047 0.000 0.976 82 Q CA 1.368 57.200 55.803 0.049 0.000 0.875 82 Q CB -0.187 28.561 28.738 0.017 0.000 0.927 82 Q HN 0.777 nan 8.270 nan 0.000 0.450 83 A N 0.957 123.807 122.820 0.049 0.000 2.238 83 A HA -0.057 4.263 4.320 0.000 0.000 0.208 83 A C 0.564 178.190 177.584 0.069 0.000 1.177 83 A CA 0.011 52.071 52.037 0.038 0.000 0.804 83 A CB 0.076 19.078 19.000 0.003 0.000 0.823 83 A HN 0.160 nan 8.150 nan 0.000 0.482 84 D N 0.877 121.346 120.400 0.116 0.000 2.312 84 D HA 0.131 4.771 4.640 0.000 0.000 0.252 84 D C 0.646 177.004 176.300 0.096 0.000 1.150 84 D CA 0.841 54.928 54.000 0.145 0.000 0.870 84 D CB 1.034 41.963 40.800 0.215 0.000 1.153 84 D HN 0.198 nan 8.370 nan 0.000 0.457 85 T N 0.586 115.189 114.554 0.082 0.000 3.176 85 T HA 0.090 4.440 4.350 0.000 0.000 0.263 85 T C 1.165 175.896 174.700 0.052 0.000 1.021 85 T CA -0.197 61.937 62.100 0.057 0.000 0.905 85 T CB 0.129 69.023 68.868 0.043 0.000 1.057 85 T HN 0.386 nan 8.240 nan 0.000 0.558 86 Q N 1.341 121.177 119.800 0.061 0.000 2.369 86 Q HA 0.228 4.568 4.340 0.000 0.000 0.206 86 Q C 1.284 177.303 176.000 0.032 0.000 0.963 86 Q CA 0.367 56.196 55.803 0.045 0.000 0.894 86 Q CB -0.153 28.611 28.738 0.044 0.000 0.965 86 Q HN 0.773 nan 8.270 nan 0.000 0.475 87 G N 2.755 111.576 108.800 0.034 0.000 2.417 87 G HA2 -0.221 3.739 3.960 0.000 0.000 0.291 87 G HA3 -0.221 3.739 3.960 0.000 0.000 0.291 87 G C -0.336 174.575 174.900 0.019 0.000 1.094 87 G CA -0.173 44.941 45.100 0.025 0.000 1.146 87 G HN 0.341 nan 8.290 nan 0.000 0.519 88 N N -0.574 118.199 118.700 0.121 0.000 3.017 88 N HA -0.124 4.616 4.740 0.000 0.000 0.286 88 N C -0.186 175.473 175.510 0.249 0.000 1.165 88 N CA 1.608 54.739 53.050 0.135 0.000 0.904 88 N CB -0.464 38.079 38.487 0.093 0.000 0.926 88 N HN 0.619 nan 8.380 nan 0.000 0.625 89 F N 0.088 120.060 119.950 0.037 0.000 2.689 89 F HA 0.165 4.693 4.527 0.000 0.000 0.332 89 F C 0.222 176.075 175.800 0.089 0.000 1.209 89 F CA -0.978 57.049 58.000 0.045 0.000 1.028 89 F CB 0.629 39.631 39.000 0.003 0.000 1.291 89 F HN -0.154 nan 8.300 nan 0.000 0.500 90 L N 5.327 126.337 121.223 -0.355 0.000 2.240 90 L HA 0.330 4.670 4.340 0.000 0.000 0.211 90 L C 1.704 178.403 176.870 -0.286 0.000 1.106 90 L CA 2.149 56.878 54.840 -0.185 0.000 0.793 90 L CB -0.574 41.486 42.059 0.002 0.000 0.927 90 L HN 1.029 nan 8.230 nan 0.000 0.446 91 G N -1.808 106.338 108.800 -1.090 0.000 2.184 91 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 91 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 91 G C 0.034 174.941 174.900 0.012 0.000 0.975 91 G CA 0.506 45.117 45.100 -0.815 0.000 0.642 91 G HN 0.453 nan 8.290 nan 0.000 0.536 92 W N 0.213 121.503 121.300 -0.017 0.000 2.936 92 W HA 0.629 5.289 4.660 0.000 0.000 0.338 92 W C 0.164 176.734 176.519 0.085 0.000 1.121 92 W CA 0.004 57.444 57.345 0.159 0.000 1.209 92 W CB 1.658 31.267 29.460 0.250 0.000 1.420 92 W HN 0.685 nan 8.180 nan 0.000 0.516 93 G N 3.010 111.295 108.800 -0.858 0.000 2.649 93 G HA2 0.645 4.605 3.960 0.000 0.000 0.290 93 G HA3 0.645 4.605 3.960 0.000 0.000 0.290 93 G C -2.288 172.023 174.900 -0.980 0.000 1.426 93 G CA -1.207 43.420 45.100 -0.788 0.000 0.794 93 G HN 0.627 nan 8.290 nan 0.000 0.483 94 R N -0.688 119.572 120.500 -0.400 0.000 2.651 94 R HA 0.732 5.073 4.340 0.000 0.000 0.278 94 R C -1.584 174.693 176.300 -0.039 0.000 1.010 94 R CA -0.428 55.586 56.100 -0.142 0.000 0.896 94 R CB 2.393 32.589 30.300 -0.173 0.000 1.211 94 R HN 0.718 nan 8.270 nan 0.000 0.456 95 T N 1.040 115.543 114.554 -0.085 0.000 2.821 95 T HA 0.670 5.020 4.350 0.000 0.000 0.306 95 T C -1.032 173.621 174.700 -0.078 0.000 1.313 95 T CA -0.320 61.647 62.100 -0.221 0.000 1.012 95 T CB 1.624 70.112 68.868 -0.633 0.000 1.298 95 T HN 0.751 nan 8.240 nan 0.000 0.502 96 G N 0.398 109.160 108.800 -0.064 0.000 2.644 96 G HA2 0.740 4.700 3.960 0.000 0.000 0.307 96 G HA3 0.740 4.700 3.960 0.000 0.000 0.307 96 G C -0.694 174.199 174.900 -0.011 0.000 1.250 96 G CA -0.344 44.764 45.100 0.012 0.000 0.996 96 G HN 0.953 nan 8.290 nan 0.000 0.489 97 A N -0.142 122.705 122.820 0.044 0.000 2.316 97 A HA 0.547 4.867 4.320 0.000 0.000 0.284 97 A C 0.020 177.574 177.584 -0.051 0.000 1.115 97 A CA -0.341 51.749 52.037 0.088 0.000 0.812 97 A CB 0.679 19.767 19.000 0.146 0.000 1.064 97 A HN 0.709 nan 8.150 nan 0.000 0.489 98 D N 0.946 121.345 120.400 -0.001 0.000 2.450 98 D HA 0.072 4.712 4.640 0.000 0.000 0.247 98 D C 0.608 176.943 176.300 0.059 0.000 1.162 98 D CA 0.376 54.348 54.000 -0.047 0.000 0.879 98 D CB -0.092 40.735 40.800 0.044 0.000 1.163 98 D HN 0.436 nan 8.370 nan 0.000 0.472 99 F N 2.227 122.191 119.950 0.023 0.000 2.192 99 F HA -0.109 4.418 4.527 0.000 0.000 0.301 99 F C 2.318 178.143 175.800 0.043 0.000 1.079 99 F CA 0.635 58.653 58.000 0.029 0.000 1.303 99 F CB 0.117 39.123 39.000 0.010 0.000 1.024 99 F HN 0.585 nan 8.300 nan 0.000 0.494 100 G N -0.348 108.586 108.800 0.224 0.000 2.425 100 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 100 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 100 G C 1.663 176.647 174.900 0.140 0.000 1.201 100 G CA 1.143 46.334 45.100 0.152 0.000 0.799 100 G HN 0.352 nan 8.290 nan 0.000 0.534 101 T N -2.691 111.952 114.554 0.148 0.000 2.978 101 T HA 0.338 4.688 4.350 0.000 0.000 0.262 101 T C 2.032 176.832 174.700 0.167 0.000 1.063 101 T CA 1.256 63.468 62.100 0.187 0.000 1.140 101 T CB -0.050 68.969 68.868 0.253 0.000 0.886 101 T HN 1.502 nan 8.240 nan 0.000 0.470 102 G N 0.551 109.428 108.800 0.128 0.000 2.175 102 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 102 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 102 G C -0.084 174.781 174.900 -0.058 0.000 0.982 102 G CA -0.178 44.938 45.100 0.027 0.000 0.641 102 G HN 0.537 nan 8.290 nan 0.000 0.527 103 F N 1.910 121.842 119.950 -0.031 0.000 2.484 103 F HA 0.562 5.089 4.527 0.000 0.000 0.360 103 F C 1.286 177.058 175.800 -0.046 0.000 1.101 103 F CA -0.087 57.848 58.000 -0.109 0.000 1.251 103 F CB 0.444 39.366 39.000 -0.130 0.000 1.132 103 F HN 0.304 nan 8.300 nan 0.000 0.570 104 W N 2.134 123.458 121.300 0.040 0.000 2.799 104 W HA 0.766 5.426 4.660 0.001 0.000 0.349 104 W C -1.296 175.233 176.519 0.017 0.000 1.100 104 W CA -1.294 56.032 57.345 -0.031 0.000 1.174 104 W CB 0.956 30.366 29.460 -0.083 0.000 1.427 104 W HN 0.564 nan 8.180 nan 0.000 0.547 105 S N 0.445 116.232 115.700 0.146 0.000 2.588 105 S HA 0.840 5.310 4.470 0.000 0.000 0.269 105 S C -1.799 172.731 174.600 -0.117 0.000 1.157 105 S CA -0.742 57.513 58.200 0.091 0.000 0.824 105 S CB 2.334 65.551 63.200 0.029 0.000 1.126 105 S HN 0.421 nan 8.310 nan 0.000 0.464 106 F N 0.530 120.633 119.950 0.255 0.000 2.601 106 F HA 0.545 5.072 4.527 0.000 0.000 0.309 106 F C -0.342 175.545 175.800 0.146 0.000 1.089 106 F CA -0.772 57.338 58.000 0.183 0.000 0.940 106 F CB 2.230 41.343 39.000 0.189 0.000 1.273 106 F HN 0.540 nan 8.300 nan 0.000 0.450 107 N N 1.384 120.271 118.700 0.311 0.000 2.444 107 N HA 0.491 5.231 4.740 0.000 0.000 0.262 107 N C -0.456 175.193 175.510 0.231 0.000 0.974 107 N CA -0.043 53.137 53.050 0.217 0.000 0.933 107 N CB 2.062 40.636 38.487 0.147 0.000 1.137 107 N HN 0.730 nan 8.380 nan 0.000 0.498 108 T N 0.432 115.108 114.554 0.203 0.000 2.598 108 T HA 0.680 5.030 4.350 0.000 0.000 0.289 108 T C -1.248 173.516 174.700 0.107 0.000 1.056 108 T CA -0.549 61.666 62.100 0.192 0.000 1.088 108 T CB 0.628 69.609 68.868 0.188 0.000 1.519 108 T HN 0.384 nan 8.240 nan 0.000 0.488 109 I N -0.445 120.150 120.570 0.042 0.000 2.740 109 I HA 0.673 4.843 4.170 0.000 0.000 0.303 109 I C -0.392 175.639 176.117 -0.143 0.000 1.044 109 I CA -1.211 60.034 61.300 -0.091 0.000 1.064 109 I CB 1.803 39.661 38.000 -0.236 0.000 1.249 109 I HN 0.502 nan 8.210 nan 0.000 0.433 110 K N 4.983 125.258 120.400 -0.208 0.000 2.383 110 K HA 0.355 4.675 4.320 0.000 0.000 0.286 110 K C -2.303 174.099 176.600 -0.328 0.000 1.051 110 K CA -1.460 54.610 56.287 -0.362 0.000 0.974 110 K CB 0.578 32.816 32.500 -0.437 0.000 0.968 110 K HN 0.470 nan 8.250 nan 0.000 0.475 111 P HA 0.099 nan 4.420 nan 0.000 0.277 111 P C -0.214 176.933 177.300 -0.255 0.000 1.240 111 P CA -0.415 62.516 63.100 -0.282 0.000 0.798 111 P CB 1.091 32.627 31.700 -0.273 0.000 0.979 112 G N 0.788 109.434 108.800 -0.257 0.000 2.562 112 G HA2 0.465 4.425 3.960 0.000 0.000 0.275 112 G HA3 0.465 4.425 3.960 0.000 0.000 0.275 112 G C -0.343 174.453 174.900 -0.173 0.000 1.196 112 G CA -0.492 44.493 45.100 -0.192 0.000 0.908 112 G HN 0.649 nan 8.290 nan 0.000 0.524 113 A N -0.577 122.183 122.820 -0.100 0.000 2.440 113 A HA 0.512 4.832 4.320 0.000 0.000 0.251 113 A C 0.046 177.593 177.584 -0.061 0.000 1.089 113 A CA -0.129 51.880 52.037 -0.048 0.000 0.779 113 A CB 0.477 19.478 19.000 0.001 0.000 1.022 113 A HN 0.759 nan 8.150 nan 0.000 0.492 114 V N 4.650 124.551 119.914 -0.021 0.000 2.581 114 V HA 0.357 4.477 4.120 0.000 0.000 0.303 114 V C -2.240 173.901 176.094 0.079 0.000 1.041 114 V CA -1.734 60.574 62.300 0.012 0.000 0.907 114 V CB 1.659 33.516 31.823 0.057 0.000 0.994 114 V HN 0.781 nan 8.190 nan 0.000 0.442 115 P HA 0.190 nan 4.420 nan 0.000 0.266 115 P C 0.164 177.515 177.300 0.085 0.000 1.195 115 P CA 0.487 63.627 63.100 0.066 0.000 0.768 115 P CB 0.531 32.265 31.700 0.058 0.000 0.838 116 G N 2.237 111.076 108.800 0.065 0.000 2.642 116 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 116 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 116 G C -0.536 174.386 174.900 0.036 0.000 1.345 116 G CA -0.868 44.264 45.100 0.054 0.000 1.043 116 G HN 0.334 nan 8.290 nan 0.000 0.528 117 R N -0.182 120.331 120.500 0.022 0.000 2.679 117 R HA 0.245 4.586 4.340 0.000 0.000 0.269 117 R C 0.043 176.351 176.300 0.013 0.000 1.076 117 R CA -0.067 56.042 56.100 0.014 0.000 1.160 117 R CB 0.303 30.605 30.300 0.004 0.000 1.054 117 R HN 0.595 nan 8.270 nan 0.000 0.507 118 K N 0.773 121.179 120.400 0.011 0.000 3.278 118 K HA -0.262 4.058 4.320 0.000 0.000 0.270 118 K C 0.578 177.185 176.600 0.011 0.000 0.955 118 K CA 0.586 56.878 56.287 0.009 0.000 0.723 118 K CB -1.803 30.700 32.500 0.006 0.000 1.382 118 K HN 1.155 nan 8.250 nan 0.000 0.461 119 G N -0.463 108.346 108.800 0.015 0.000 2.155 119 G HA2 -0.394 3.566 3.960 0.000 0.000 0.257 119 G HA3 -0.394 3.566 3.960 0.000 0.000 0.257 119 G C 0.223 175.133 174.900 0.017 0.000 0.983 119 G CA 0.578 45.688 45.100 0.015 0.000 0.676 119 G HN 0.886 nan 8.290 nan 0.000 0.528 120 S N -1.003 114.709 115.700 0.020 0.000 2.681 120 S HA 0.788 5.258 4.470 0.000 0.000 0.270 120 S C 0.001 174.620 174.600 0.033 0.000 1.209 120 S CA 0.356 58.570 58.200 0.022 0.000 0.988 120 S CB 2.078 65.290 63.200 0.019 0.000 1.006 120 S HN 0.612 nan 8.310 nan 0.000 0.558 121 T N 1.708 116.285 114.554 0.038 0.000 2.848 121 T HA 0.411 4.762 4.350 0.000 0.000 0.285 121 T C -0.731 174.014 174.700 0.074 0.000 0.995 121 T CA -0.612 61.519 62.100 0.051 0.000 0.970 121 T CB 1.376 70.268 68.868 0.041 0.000 0.976 121 T HN 0.646 nan 8.240 nan 0.000 0.441 122 Q N 1.272 121.137 119.800 0.108 0.000 2.260 122 Q HA 0.675 5.015 4.340 0.000 0.000 0.242 122 Q C 0.105 176.226 176.000 0.202 0.000 0.932 122 Q CA -0.862 55.040 55.803 0.164 0.000 0.891 122 Q CB 1.295 30.175 28.738 0.236 0.000 1.222 122 Q HN 0.805 nan 8.270 nan 0.000 0.453 123 A N 2.798 125.780 122.820 0.270 0.000 2.366 123 A HA 0.344 4.664 4.320 0.000 0.000 0.249 123 A C -2.212 175.575 177.584 0.338 0.000 1.084 123 A CA -1.196 51.013 52.037 0.288 0.000 0.794 123 A CB -0.371 18.842 19.000 0.355 0.000 1.034 123 A HN 0.427 nan 8.150 nan 0.000 0.491 124 P HA 0.147 nan 4.420 nan 0.000 0.264 124 P C -0.651 176.731 177.300 0.138 0.000 1.193 124 P CA 1.014 64.199 63.100 0.142 0.000 0.763 124 P CB 0.235 32.047 31.700 0.186 0.000 0.810 125 H N 1.626 120.620 119.070 -0.126 0.000 3.042 125 H HA 0.542 5.098 4.556 0.000 0.000 0.346 125 H C -1.480 173.676 175.328 -0.285 0.000 1.294 125 H CA -0.985 54.770 56.048 -0.488 0.000 1.141 125 H CB 0.744 29.956 29.762 -0.916 0.000 1.872 125 H HN 0.157 nan 8.280 nan 0.000 0.541 126 I N 1.539 121.949 120.570 -0.266 0.000 2.465 126 I HA 0.198 4.368 4.170 0.000 0.000 0.291 126 I C -0.023 176.047 176.117 -0.078 0.000 1.014 126 I CA -0.609 60.590 61.300 -0.168 0.000 1.093 126 I CB 2.091 39.988 38.000 -0.171 0.000 1.267 126 I HN 0.453 nan 8.210 nan 0.000 0.431 127 S N 6.572 122.306 115.700 0.056 0.000 2.523 127 S HA 0.567 5.037 4.470 0.000 0.000 0.275 127 S C -0.501 174.156 174.600 0.095 0.000 1.281 127 S CA -0.384 57.902 58.200 0.142 0.000 1.050 127 S CB 0.870 64.237 63.200 0.279 0.000 0.937 127 S HN 0.396 nan 8.310 nan 0.000 0.492 128 L N 4.394 125.675 121.223 0.097 0.000 2.401 128 L HA 0.751 5.091 4.340 0.000 0.000 0.266 128 L C -1.258 175.635 176.870 0.038 0.000 0.991 128 L CA -0.691 54.163 54.840 0.023 0.000 0.818 128 L CB 1.468 43.516 42.059 -0.018 0.000 1.321 128 L HN 0.695 nan 8.230 nan 0.000 0.413 129 I N 4.069 124.587 120.570 -0.087 0.000 2.647 129 I HA 0.535 4.705 4.170 0.000 0.000 0.295 129 I C -1.424 174.434 176.117 -0.433 0.000 1.078 129 I CA -0.635 60.479 61.300 -0.310 0.000 1.048 129 I CB 2.144 39.892 38.000 -0.420 0.000 1.239 129 I HN 0.559 nan 8.210 nan 0.000 0.421 130 I N 6.778 126.997 120.570 -0.584 0.000 2.465 130 I HA 0.429 4.599 4.170 0.000 0.000 0.291 130 I C -1.258 174.485 176.117 -0.624 0.000 1.014 130 I CA -0.317 60.703 61.300 -0.467 0.000 1.093 130 I CB 1.661 39.490 38.000 -0.285 0.000 1.267 130 I HN 0.319 nan 8.210 nan 0.000 0.431 131 F N 4.448 124.336 119.950 -0.102 0.000 2.546 131 F HA 0.906 5.433 4.527 -0.000 0.000 0.320 131 F C 0.258 176.010 175.800 -0.081 0.000 1.076 131 F CA -0.649 57.295 58.000 -0.092 0.000 0.928 131 F CB 2.120 41.080 39.000 -0.068 0.000 1.189 131 F HN 0.515 nan 8.300 nan 0.000 0.465 132 A N 0.601 123.495 122.820 0.124 0.000 2.544 132 A HA 0.468 4.788 4.320 0.000 0.000 0.291 132 A C -1.767 175.866 177.584 0.082 0.000 1.055 132 A CA -0.829 51.247 52.037 0.065 0.000 0.651 132 A CB 0.510 19.533 19.000 0.038 0.000 1.296 132 A HN 0.810 nan 8.150 nan 0.000 0.431 133 H N 0.048 119.081 119.070 -0.062 0.000 3.001 133 H HA 0.377 4.933 4.556 0.000 0.000 0.334 133 H C 1.514 176.809 175.328 -0.055 0.000 1.034 133 H CA 2.049 58.050 56.048 -0.079 0.000 1.420 133 H CB 0.560 30.256 29.762 -0.109 0.000 1.405 133 H HN 2.271 nan 8.280 nan 0.000 0.593 134 G N 3.807 112.527 108.800 -0.133 0.000 2.225 134 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 134 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 134 G C 0.283 175.126 174.900 -0.094 0.000 0.988 134 G CA 0.247 45.239 45.100 -0.181 0.000 0.625 134 G HN 0.642 nan 8.290 nan 0.000 0.527 135 I N 1.799 122.338 120.570 -0.051 0.000 2.328 135 I HA 0.269 4.439 4.170 0.000 0.000 0.287 135 I C 0.780 176.884 176.117 -0.022 0.000 1.012 135 I CA -0.863 60.399 61.300 -0.063 0.000 1.195 135 I CB 1.279 39.235 38.000 -0.073 0.000 1.350 135 I HN -0.047 nan 8.210 nan 0.000 0.464 136 N N 6.287 124.966 118.700 -0.034 0.000 2.354 136 N HA 0.172 4.912 4.740 0.000 0.000 0.179 136 N C 0.151 175.669 175.510 0.012 0.000 1.021 136 N CA 1.043 54.088 53.050 -0.008 0.000 0.887 136 N CB 0.508 38.985 38.487 -0.018 0.000 0.974 136 N HN 0.471 nan 8.380 nan 0.000 0.437 137 I N -0.366 120.200 120.570 -0.006 0.000 2.619 137 I HA 0.291 4.461 4.170 0.000 0.000 0.292 137 I C 0.432 176.518 176.117 -0.052 0.000 1.100 137 I CA -1.261 60.047 61.300 0.013 0.000 1.043 137 I CB 2.166 40.166 38.000 0.001 0.000 1.239 137 I HN -0.159 nan 8.210 nan 0.000 0.420 138 G N 5.922 114.712 108.800 -0.017 0.000 2.287 138 G HA2 0.247 4.207 3.960 0.000 0.000 0.235 138 G HA3 0.247 4.207 3.960 0.000 0.000 0.235 138 G C -0.406 174.185 174.900 -0.516 0.000 1.258 138 G CA -0.202 44.643 45.100 -0.425 0.000 0.884 138 G HN 0.476 nan 8.290 nan 0.000 0.518 139 L N 3.327 124.200 121.223 -0.583 0.000 2.275 139 L HA 0.289 4.629 4.340 0.000 0.000 0.288 139 L C 0.175 176.856 176.870 -0.315 0.000 1.046 139 L CA -0.789 53.753 54.840 -0.497 0.000 0.805 139 L CB 0.977 42.526 42.059 -0.849 0.000 1.193 139 L HN 0.517 nan 8.230 nan 0.000 0.426 140 H N 1.788 120.889 119.070 0.053 0.000 2.473 140 H HA 0.437 4.993 4.556 -0.000 0.000 0.327 140 H C -0.217 175.343 175.328 0.386 0.000 1.105 140 H CA -0.071 56.088 56.048 0.185 0.000 1.280 140 H CB 2.236 32.124 29.762 0.211 0.000 1.450 140 H HN 0.511 nan 8.280 nan 0.000 0.492 141 T N 2.127 116.967 114.554 0.477 0.000 2.681 141 T HA 0.533 4.884 4.350 0.000 0.000 0.296 141 T C -0.939 173.989 174.700 0.380 0.000 1.157 141 T CA -0.764 61.590 62.100 0.425 0.000 1.025 141 T CB 1.850 70.881 68.868 0.271 0.000 1.441 141 T HN 0.640 nan 8.240 nan 0.000 0.504 142 R N 0.272 120.969 120.500 0.327 0.000 2.771 142 R HA 0.729 5.069 4.340 0.000 0.000 0.274 142 R C -1.602 174.593 176.300 -0.174 0.000 0.987 142 R CA -0.841 55.299 56.100 0.068 0.000 0.908 142 R CB 2.405 32.733 30.300 0.047 0.000 1.213 142 R HN 0.390 nan 8.270 nan 0.000 0.468 143 V N 2.873 122.476 119.914 -0.518 0.000 2.384 143 V HA 0.415 4.535 4.120 0.000 0.000 0.287 143 V C -0.990 174.559 176.094 -0.907 0.000 1.020 143 V CA -0.682 61.089 62.300 -0.880 0.000 0.850 143 V CB 0.856 32.074 31.823 -1.008 0.000 0.987 143 V HN 0.583 nan 8.190 nan 0.000 0.436 144 Y N 3.453 123.370 120.300 -0.638 0.000 2.596 144 Y HA 0.722 5.272 4.550 0.000 0.000 0.326 144 Y C -0.277 175.099 175.900 -0.874 0.000 1.167 144 Y CA -1.030 56.694 58.100 -0.627 0.000 1.246 144 Y CB 1.512 39.850 38.460 -0.204 0.000 1.347 144 Y HN 0.483 nan 8.280 nan 0.000 0.515 145 F N 0.625 120.607 119.950 0.053 0.000 2.482 145 F HA 0.216 4.743 4.527 0.000 0.000 0.331 145 F C 0.809 176.676 175.800 0.113 0.000 1.115 145 F CA -1.095 56.870 58.000 -0.059 0.000 0.955 145 F CB 1.234 40.077 39.000 -0.261 0.000 1.136 145 F HN 0.550 nan 8.300 nan 0.000 0.452 146 D N 0.307 120.912 120.400 0.341 0.000 2.309 146 D HA -0.192 4.448 4.640 0.000 0.000 0.212 146 D C 0.883 177.321 176.300 0.230 0.000 0.968 146 D CA 1.075 55.228 54.000 0.254 0.000 0.882 146 D CB -0.392 40.544 40.800 0.227 0.000 0.918 146 D HN 0.605 nan 8.370 nan 0.000 0.503 147 D N 0.059 120.631 120.400 0.287 0.000 2.325 147 D HA -0.061 4.579 4.640 0.000 0.000 0.225 147 D C 0.225 176.622 176.300 0.161 0.000 1.096 147 D CA 0.013 54.133 54.000 0.200 0.000 0.844 147 D CB -0.100 40.822 40.800 0.203 0.000 0.925 147 D HN 0.133 nan 8.370 nan 0.000 0.513 148 E N 0.353 120.664 120.200 0.185 0.000 3.167 148 E HA 0.296 4.646 4.350 0.000 0.000 0.210 148 E C 0.996 177.671 176.600 0.125 0.000 1.004 148 E CA -0.322 56.170 56.400 0.153 0.000 1.256 148 E CB 1.080 30.906 29.700 0.210 0.000 1.193 148 E HN 0.272 nan 8.360 nan 0.000 0.448 149 A N 0.691 123.572 122.820 0.102 0.000 1.940 149 A HA -0.243 4.077 4.320 0.000 0.000 0.219 149 A C 2.134 179.748 177.584 0.051 0.000 1.176 149 A CA 1.836 53.915 52.037 0.071 0.000 0.631 149 A CB -0.095 18.942 19.000 0.062 0.000 0.814 149 A HN 0.224 nan 8.150 nan 0.000 0.446 150 E N 0.105 120.336 120.200 0.051 0.000 2.051 150 E HA -0.049 4.301 4.350 0.000 0.000 0.192 150 E C 2.038 178.662 176.600 0.040 0.000 0.991 150 E CA 1.575 57.997 56.400 0.038 0.000 0.799 150 E CB -0.425 29.296 29.700 0.035 0.000 0.748 150 E HN 0.472 nan 8.360 nan 0.000 0.449 151 A N 0.607 123.462 122.820 0.059 0.000 1.930 151 A HA -0.174 4.146 4.320 0.000 0.000 0.217 151 A C 1.950 179.574 177.584 0.067 0.000 1.175 151 A CA 1.613 53.692 52.037 0.070 0.000 0.627 151 A CB -0.681 18.378 19.000 0.098 0.000 0.815 151 A HN 0.265 nan 8.150 nan 0.000 0.443 152 N N 0.703 119.440 118.700 0.062 0.000 2.166 152 N HA -0.098 4.642 4.740 0.000 0.000 0.186 152 N C 1.769 177.250 175.510 -0.049 0.000 1.019 152 N CA 1.468 54.513 53.050 -0.008 0.000 0.856 152 N CB -0.582 37.891 38.487 -0.024 0.000 0.993 152 N HN 0.469 nan 8.380 nan 0.000 0.426 153 A N 0.779 123.590 122.820 -0.015 0.000 2.019 153 A HA -0.100 4.220 4.320 0.000 0.000 0.219 153 A C 1.739 179.312 177.584 -0.018 0.000 1.164 153 A CA 1.349 53.375 52.037 -0.019 0.000 0.644 153 A CB -0.151 18.848 19.000 -0.002 0.000 0.805 153 A HN 0.288 nan 8.150 nan 0.000 0.449 154 K N -0.344 120.053 120.400 -0.004 0.000 2.373 154 K HA 0.112 4.432 4.320 0.000 0.000 0.202 154 K C -0.516 176.086 176.600 0.004 0.000 1.025 154 K CA -0.033 56.255 56.287 0.002 0.000 1.115 154 K CB 0.275 32.783 32.500 0.014 0.000 0.858 154 K HN 0.440 nan 8.250 nan 0.000 0.525 155 D N 1.570 121.965 120.400 -0.009 0.000 2.371 155 D HA 0.035 4.675 4.640 0.000 0.000 0.256 155 D C -1.745 174.542 176.300 -0.021 0.000 1.193 155 D CA -2.008 51.994 54.000 0.003 0.000 0.881 155 D CB 1.297 42.085 40.800 -0.019 0.000 1.143 155 D HN -0.172 nan 8.370 nan 0.000 0.473 156 P HA -0.187 nan 4.420 nan 0.000 0.215 156 P C 1.398 178.681 177.300 -0.028 0.000 1.157 156 P CA 0.559 63.651 63.100 -0.014 0.000 0.868 156 P CB 0.198 31.893 31.700 -0.008 0.000 0.788 157 V N -0.542 119.349 119.914 -0.038 0.000 2.295 157 V HA -0.218 3.902 4.120 0.000 0.000 0.246 157 V C 2.514 178.603 176.094 -0.008 0.000 1.049 157 V CA 1.623 63.891 62.300 -0.053 0.000 1.024 157 V CB -1.269 30.473 31.823 -0.135 0.000 0.648 157 V HN 0.055 nan 8.190 nan 0.000 0.447 158 L N 0.283 121.456 121.223 -0.083 0.000 2.079 158 L HA -0.188 4.153 4.340 0.000 0.000 0.210 158 L C 2.314 179.153 176.870 -0.052 0.000 1.081 158 L CA 1.469 56.235 54.840 -0.123 0.000 0.752 158 L CB -0.661 41.199 42.059 -0.332 0.000 0.896 158 L HN 0.418 nan 8.230 nan 0.000 0.433 159 N N -0.449 118.220 118.700 -0.051 0.000 2.459 159 N HA -0.104 4.636 4.740 0.000 0.000 0.181 159 N C 1.862 177.359 175.510 -0.021 0.000 1.046 159 N CA 1.314 54.342 53.050 -0.037 0.000 0.904 159 N CB -0.005 38.460 38.487 -0.036 0.000 0.964 159 N HN 0.348 nan 8.380 nan 0.000 0.444 160 S N -0.223 115.478 115.700 0.002 0.000 2.603 160 S HA 0.150 4.620 4.470 0.000 0.000 0.220 160 S C 0.692 175.319 174.600 0.045 0.000 0.967 160 S CA -0.263 57.946 58.200 0.015 0.000 0.920 160 S CB -0.268 62.948 63.200 0.026 0.000 0.773 160 S HN 0.105 nan 8.310 nan 0.000 0.529 161 I N 3.085 123.695 120.570 0.066 0.000 2.301 161 I HA 0.167 4.337 4.170 0.000 0.000 0.292 161 I C 1.349 177.468 176.117 0.003 0.000 1.046 161 I CA -0.471 60.901 61.300 0.120 0.000 1.282 161 I CB 1.252 39.357 38.000 0.175 0.000 1.409 161 I HN 0.358 nan 8.210 nan 0.000 0.484 162 E N 5.391 125.476 120.200 -0.192 0.000 2.268 162 E HA -0.117 4.233 4.350 0.000 0.000 0.195 162 E C -0.249 176.098 176.600 -0.422 0.000 0.995 162 E CA 0.662 56.803 56.400 -0.431 0.000 0.836 162 E CB 0.086 29.340 29.700 -0.742 0.000 0.763 162 E HN 0.495 nan 8.360 nan 0.000 0.491 163 W N 1.110 122.405 121.300 -0.009 0.000 2.433 163 W HA 0.466 5.126 4.660 -0.000 0.000 0.331 163 W C 0.838 177.345 176.519 -0.019 0.000 1.110 163 W CA -0.588 56.749 57.345 -0.014 0.000 1.450 163 W CB 0.563 30.012 29.460 -0.019 0.000 1.348 163 W HN 0.112 nan 8.180 nan 0.000 0.415 164 A N 2.136 125.014 122.820 0.097 0.000 2.125 164 A HA -0.186 4.134 4.320 0.000 0.000 0.219 164 A C 2.131 179.760 177.584 0.075 0.000 1.156 164 A CA 2.113 54.187 52.037 0.062 0.000 0.671 164 A CB -0.479 18.534 19.000 0.021 0.000 0.794 164 A HN 0.544 nan 8.150 nan 0.000 0.459 165 T N -1.302 113.315 114.554 0.106 0.000 2.995 165 T HA -0.059 4.292 4.350 0.000 0.000 0.269 165 T C 1.916 176.649 174.700 0.054 0.000 1.091 165 T CA 1.189 63.332 62.100 0.071 0.000 1.128 165 T CB -0.303 68.605 68.868 0.067 0.000 0.891 165 T HN 0.581 nan 8.240 nan 0.000 0.492 166 R N -0.048 120.506 120.500 0.089 0.000 2.161 166 R HA 0.209 4.549 4.340 0.000 0.000 0.213 166 R C 2.697 179.012 176.300 0.024 0.000 1.055 166 R CA 0.401 56.520 56.100 0.032 0.000 0.996 166 R CB -0.071 30.254 30.300 0.042 0.000 0.901 166 R HN 0.361 nan 8.270 nan 0.000 0.456 167 R N 1.447 121.976 120.500 0.049 0.000 2.105 167 R HA -0.198 4.142 4.340 0.000 0.000 0.239 167 R C 2.366 178.673 176.300 0.011 0.000 1.135 167 R CA 1.869 57.979 56.100 0.017 0.000 0.967 167 R CB -0.250 30.046 30.300 -0.007 0.000 0.861 167 R HN 0.425 nan 8.270 nan 0.000 0.442 168 Q N 0.347 120.160 119.800 0.021 0.000 2.291 168 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 168 Q C 1.464 177.499 176.000 0.058 0.000 0.976 168 Q CA 1.722 57.547 55.803 0.036 0.000 0.875 168 Q CB -0.364 28.393 28.738 0.033 0.000 0.927 168 Q HN 0.314 nan 8.270 nan 0.000 0.450 169 T N -1.076 113.496 114.554 0.030 0.000 3.007 169 T HA 0.003 4.353 4.350 0.000 0.000 0.270 169 T C 1.574 176.367 174.700 0.155 0.000 1.107 169 T CA 0.555 62.668 62.100 0.022 0.000 1.118 169 T CB -0.168 68.655 68.868 -0.075 0.000 0.889 169 T HN 0.318 nan 8.240 nan 0.000 0.506 170 L N 0.982 122.325 121.223 0.200 0.000 2.592 170 L HA 0.314 4.654 4.340 0.000 0.000 0.227 170 L C -0.026 177.052 176.870 0.347 0.000 1.127 170 L CA -0.248 54.808 54.840 0.359 0.000 0.884 170 L CB 0.285 42.519 42.059 0.293 0.000 1.065 170 L HN 0.157 nan 8.230 nan 0.000 0.457 171 V N 0.832 120.914 119.914 0.280 0.000 2.350 171 V HA 0.493 4.613 4.120 0.000 0.000 0.276 171 V C 0.593 176.856 176.094 0.281 0.000 1.028 171 V CA -0.691 61.730 62.300 0.201 0.000 0.860 171 V CB 1.186 33.092 31.823 0.138 0.000 0.990 171 V HN 0.191 nan 8.190 nan 0.000 0.453 172 A N 5.532 128.483 122.820 0.219 0.000 2.322 172 A HA 0.610 4.930 4.320 0.000 0.000 0.269 172 A C 0.117 177.941 177.584 0.400 0.000 1.094 172 A CA -0.528 51.733 52.037 0.372 0.000 0.807 172 A CB 0.469 19.634 19.000 0.276 0.000 1.047 172 A HN 0.802 nan 8.150 nan 0.000 0.487 173 K N 1.129 121.761 120.400 0.385 0.000 2.213 173 K HA 0.304 4.624 4.320 0.000 0.000 0.270 173 K C -0.036 176.721 176.600 0.263 0.000 1.002 173 K CA -0.460 56.009 56.287 0.304 0.000 0.868 173 K CB 1.644 34.256 32.500 0.186 0.000 1.093 173 K HN 0.710 nan 8.250 nan 0.000 0.454 174 R N 2.470 123.064 120.500 0.157 0.000 2.438 174 R HA 0.103 4.443 4.340 0.000 0.000 0.287 174 R C -0.608 175.607 176.300 -0.141 0.000 1.077 174 R CA 0.283 56.231 56.100 -0.253 0.000 1.034 174 R CB 0.706 30.887 30.300 -0.198 0.000 0.993 174 R HN 0.674 nan 8.270 nan 0.000 0.459 175 E N 1.936 122.013 120.200 -0.205 0.000 2.408 175 E HA 0.187 4.537 4.350 0.000 0.000 0.275 175 E C -1.491 175.032 176.600 -0.129 0.000 0.935 175 E CA -0.634 55.703 56.400 -0.106 0.000 0.775 175 E CB 2.045 31.708 29.700 -0.061 0.000 1.277 175 E HN 0.549 nan 8.360 nan 0.000 0.455 176 E N 2.111 122.262 120.200 -0.082 0.000 2.675 176 E HA 0.227 4.578 4.350 0.000 0.000 0.236 176 E C -1.064 175.505 176.600 -0.052 0.000 1.059 176 E CA -0.565 55.791 56.400 -0.074 0.000 0.775 176 E CB 0.884 30.546 29.700 -0.064 0.000 1.356 176 E HN 0.026 nan 8.360 nan 0.000 0.403 177 R N 2.847 123.317 120.500 -0.051 0.000 2.248 177 R HA 0.078 4.418 4.340 0.000 0.000 0.337 177 R C -0.569 175.710 176.300 -0.035 0.000 1.085 177 R CA -0.226 55.849 56.100 -0.042 0.000 0.934 177 R CB -0.144 30.130 30.300 -0.045 0.000 1.034 177 R HN 0.499 nan 8.270 nan 0.000 0.465 178 D N 2.562 122.944 120.400 -0.031 0.000 2.803 178 D HA -0.207 4.433 4.640 0.000 0.000 0.233 178 D C 1.042 177.327 176.300 -0.024 0.000 1.182 178 D CA 1.474 55.459 54.000 -0.025 0.000 0.726 178 D CB -1.035 39.751 40.800 -0.024 0.000 0.987 178 D HN 0.935 nan 8.370 nan 0.000 0.412 179 G N 0.051 108.836 108.800 -0.026 0.000 2.328 179 G HA2 -0.385 3.575 3.960 0.000 0.000 0.256 179 G HA3 -0.385 3.575 3.960 0.000 0.000 0.256 179 G C 0.214 175.097 174.900 -0.028 0.000 1.014 179 G CA 0.711 45.796 45.100 -0.025 0.000 0.620 179 G HN 0.554 nan 8.290 nan 0.000 0.530 180 E N 0.201 120.384 120.200 -0.029 0.000 2.301 180 E HA 0.480 4.830 4.350 0.000 0.000 0.275 180 E C -0.036 176.535 176.600 -0.048 0.000 1.030 180 E CA -0.553 55.830 56.400 -0.028 0.000 0.852 180 E CB 1.965 31.655 29.700 -0.018 0.000 1.060 180 E HN 0.114 nan 8.360 nan 0.000 0.401 181 V N 3.777 123.658 119.914 -0.054 0.000 2.465 181 V HA 0.206 4.327 4.120 0.000 0.000 0.279 181 V C -0.051 175.979 176.094 -0.108 0.000 1.045 181 V CA -0.420 61.811 62.300 -0.116 0.000 0.938 181 V CB 1.395 33.146 31.823 -0.120 0.000 0.986 181 V HN 0.364 nan 8.190 nan 0.000 0.467 182 V N 5.309 125.114 119.914 -0.182 0.000 2.656 182 V HA 0.499 4.619 4.120 0.000 0.000 0.307 182 V C -1.249 174.739 176.094 -0.178 0.000 1.051 182 V CA -0.835 61.416 62.300 -0.083 0.000 0.893 182 V CB 2.013 33.815 31.823 -0.036 0.000 0.999 182 V HN 0.739 nan 8.190 nan 0.000 0.426 183 Y N 3.022 123.409 120.300 0.146 0.000 2.341 183 Y HA 0.680 5.230 4.550 0.000 0.000 0.338 183 Y C 0.231 176.242 175.900 0.185 0.000 0.965 183 Y CA -0.637 57.582 58.100 0.199 0.000 1.108 183 Y CB 1.791 40.433 38.460 0.303 0.000 1.180 183 Y HN 0.578 nan 8.280 nan 0.000 0.458 184 R N 3.589 124.280 120.500 0.319 0.000 2.229 184 R HA 0.437 4.777 4.340 0.000 0.000 0.328 184 R C -2.174 174.333 176.300 0.345 0.000 1.009 184 R CA -0.627 55.617 56.100 0.240 0.000 0.864 184 R CB 0.115 30.517 30.300 0.170 0.000 1.085 184 R HN 0.530 nan 8.270 nan 0.000 0.453 185 F N 4.526 124.544 119.950 0.113 0.000 2.610 185 F HA 0.407 4.934 4.527 0.000 0.000 0.355 185 F C -1.226 174.702 175.800 0.214 0.000 1.140 185 F CA -1.060 57.055 58.000 0.192 0.000 1.037 185 F CB 1.127 40.303 39.000 0.293 0.000 1.287 185 F HN 0.557 nan 8.300 nan 0.000 0.457 186 D N 5.993 126.280 120.400 -0.189 0.000 2.225 186 D HA 0.446 5.086 4.640 0.000 0.000 0.249 186 D C -0.225 175.892 176.300 -0.305 0.000 1.052 186 D CA 0.181 54.121 54.000 -0.101 0.000 0.909 186 D CB 2.263 43.143 40.800 0.134 0.000 1.186 186 D HN 0.420 nan 8.370 nan 0.000 0.431 187 I N 1.807 122.333 120.570 -0.073 0.000 2.406 187 I HA 0.297 4.467 4.170 0.000 0.000 0.290 187 I C 0.229 176.424 176.117 0.131 0.000 0.999 187 I CA -0.623 60.637 61.300 -0.067 0.000 1.124 187 I CB 1.387 39.419 38.000 0.054 0.000 1.289 187 I HN -0.057 nan 8.210 nan 0.000 0.441 188 R N 6.081 126.637 120.500 0.093 0.000 2.288 188 R HA 0.459 4.799 4.340 0.000 0.000 0.326 188 R C 0.696 177.096 176.300 0.166 0.000 0.959 188 R CA -0.448 55.745 56.100 0.154 0.000 0.834 188 R CB 1.453 31.785 30.300 0.053 0.000 1.157 188 R HN 0.679 nan 8.270 nan 0.000 0.470 189 I N 0.964 121.663 120.570 0.215 0.000 2.394 189 I HA -0.185 3.985 4.170 0.000 0.000 0.251 189 I C 0.884 177.119 176.117 0.195 0.000 1.136 189 I CA 1.285 62.743 61.300 0.263 0.000 1.425 189 I CB 0.121 38.183 38.000 0.103 0.000 1.079 189 I HN 0.500 nan 8.210 nan 0.000 0.425 190 Q N -0.071 119.793 119.800 0.106 0.000 2.320 190 Q HA 0.485 4.825 4.340 0.000 0.000 0.272 190 Q C -0.493 175.518 176.000 0.018 0.000 1.023 190 Q CA 0.091 55.927 55.803 0.054 0.000 0.855 190 Q CB 2.127 30.883 28.738 0.031 0.000 1.367 190 Q HN 0.269 nan 8.270 nan 0.000 0.406 191 G N 2.341 111.136 108.800 -0.009 0.000 2.416 191 G HA2 -0.177 3.783 3.960 0.000 0.000 0.203 191 G HA3 -0.177 3.783 3.960 0.000 0.000 0.203 191 G C -1.108 173.763 174.900 -0.049 0.000 1.227 191 G CA -0.524 44.558 45.100 -0.029 0.000 1.041 191 G HN 0.636 nan 8.290 nan 0.000 0.546 192 E N 1.424 121.592 120.200 -0.054 0.000 2.414 192 E HA 0.264 4.615 4.350 0.000 0.000 0.263 192 E C 0.428 176.985 176.600 -0.071 0.000 1.000 192 E CA 0.410 56.772 56.400 -0.063 0.000 0.914 192 E CB 0.097 29.760 29.700 -0.062 0.000 0.948 192 E HN 0.511 nan 8.360 nan 0.000 0.444 193 N N 2.227 120.881 118.700 -0.076 0.000 2.725 193 N HA -0.223 4.517 4.740 0.000 0.000 0.249 193 N C -0.486 174.968 175.510 -0.094 0.000 1.103 193 N CA 0.968 53.970 53.050 -0.081 0.000 0.707 193 N CB -1.141 37.301 38.487 -0.075 0.000 1.043 193 N HN 0.640 nan 8.380 nan 0.000 0.553 194 E N 0.606 120.748 120.200 -0.096 0.000 2.465 194 E HA 0.026 4.376 4.350 0.000 0.000 0.260 194 E C -0.308 176.176 176.600 -0.194 0.000 0.980 194 E CA 0.306 56.647 56.400 -0.098 0.000 0.927 194 E CB 0.551 30.206 29.700 -0.074 0.000 0.934 194 E HN 0.105 nan 8.360 nan 0.000 0.459 195 T N 3.255 117.644 114.554 -0.275 0.000 2.930 195 T HA 0.058 4.408 4.350 0.000 0.000 0.306 195 T C -0.040 174.178 174.700 -0.804 0.000 1.045 195 T CA -0.623 61.185 62.100 -0.487 0.000 1.134 195 T CB 0.898 69.431 68.868 -0.559 0.000 0.961 195 T HN 0.281 nan 8.240 nan 0.000 0.545 196 V N 4.128 123.672 119.914 -0.617 0.000 2.585 196 V HA 0.226 4.346 4.120 0.000 0.000 0.296 196 V C -0.258 175.245 176.094 -0.985 0.000 1.035 196 V CA 0.269 62.178 62.300 -0.653 0.000 1.084 196 V CB -0.335 31.187 31.823 -0.503 0.000 0.953 196 V HN 0.618 nan 8.190 nan 0.000 0.483 197 F N 4.329 124.049 119.950 -0.382 0.000 2.546 197 F HA 0.713 5.240 4.527 0.000 0.000 0.320 197 F C -0.236 175.376 175.800 -0.313 0.000 1.076 197 F CA -0.929 56.895 58.000 -0.294 0.000 0.928 197 F CB 1.620 40.557 39.000 -0.104 0.000 1.189 197 F HN 0.247 nan 8.300 nan 0.000 0.465 198 F N 0.414 120.542 119.950 0.296 0.000 2.507 198 F HA 0.360 4.887 4.527 -0.000 0.000 0.327 198 F C -0.063 175.831 175.800 0.156 0.000 1.068 198 F CA -1.086 57.020 58.000 0.177 0.000 0.965 198 F CB 1.109 40.178 39.000 0.116 0.000 1.192 198 F HN 0.250 nan 8.300 nan 0.000 0.476 199 D N 2.974 123.561 120.400 0.311 0.000 2.373 199 D HA 0.361 5.001 4.640 0.000 0.000 0.227 199 D C -0.431 175.914 176.300 0.074 0.000 1.091 199 D CA -0.169 53.934 54.000 0.172 0.000 0.840 199 D CB 0.610 41.490 40.800 0.133 0.000 1.060 199 D HN 0.514 nan 8.370 nan 0.000 0.502 200 I N 0.000 120.531 120.570 -0.066 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.211 61.300 -0.148 0.000 1.566 200 I CB 0.000 37.813 38.000 -0.312 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494