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 1dr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.073 176.094 -0.035 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 1 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 2 R N 0.844 121.322 120.500 -0.035 0.000 2.061 2 R HA 0.603 4.752 4.340 -0.320 0.000 0.230 2 R C 1.217 177.498 176.300 -0.033 0.000 1.140 2 R CA 2.226 58.310 56.100 -0.028 0.000 0.940 2 R CB -1.262 nan 30.300 nan 0.000 0.839 2 R HN 2.528 nan 8.270 nan 0.000 0.429 3 S N -2.149 113.519 115.700 -0.053 0.000 2.547 3 S HA 0.674 4.952 4.470 -0.320 0.000 0.270 3 S C -0.894 173.627 174.600 -0.132 0.000 1.150 3 S CA -0.916 57.245 58.200 -0.065 0.000 0.850 3 S CB 1.187 64.367 63.200 -0.034 0.000 1.118 3 S HN 0.290 nan 8.310 nan 0.000 0.461 4 L N 1.702 122.801 121.223 -0.206 0.000 2.331 4 L HA 0.666 4.815 4.340 -0.320 0.000 0.268 4 L C -0.125 176.580 176.870 -0.275 0.000 1.015 4 L CA -0.985 53.655 54.840 -0.333 0.000 0.807 4 L CB 1.133 42.849 42.059 -0.572 0.000 1.293 4 L HN 0.689 nan 8.230 nan 0.000 0.451 5 N N -0.020 118.517 118.700 -0.273 0.000 2.225 5 N HA 0.451 4.999 4.740 -0.320 0.000 0.298 5 N C -1.553 174.089 175.510 0.220 0.000 1.076 5 N CA -0.454 52.492 53.050 -0.173 0.000 0.792 5 N CB 2.352 40.135 38.487 -1.174 0.000 1.498 5 N HN 0.432 nan 8.380 nan 0.000 0.474 6 S N 1.169 117.205 115.700 0.561 0.000 2.526 6 S HA 0.597 4.875 4.470 -0.320 0.000 0.293 6 S C -0.652 174.401 174.600 0.756 0.000 1.092 6 S CA -0.631 57.994 58.200 0.709 0.000 0.980 6 S CB 1.675 65.314 63.200 0.731 0.000 1.048 6 S HN 0.502 nan 8.310 nan 0.000 0.483 7 I N 3.205 124.226 120.570 0.752 0.000 2.533 7 I HA 0.783 4.761 4.170 -0.320 0.000 0.290 7 I C -1.368 175.056 176.117 0.512 0.000 1.056 7 I CA -0.598 61.071 61.300 0.616 0.000 1.057 7 I CB 1.415 39.715 38.000 0.501 0.000 1.240 7 I HN 0.488 nan 8.210 nan 0.000 0.423 8 V N 6.515 126.609 119.914 0.300 0.000 3.147 8 V HA 0.880 4.808 4.120 -0.320 0.000 0.306 8 V C -1.143 175.031 176.094 0.134 0.000 1.209 8 V CA -0.300 62.103 62.300 0.172 0.000 1.023 8 V CB 2.238 33.907 31.823 -0.256 0.000 1.059 8 V HN 0.846 nan 8.190 nan 0.000 0.435 9 A N 3.947 126.864 122.820 0.162 0.000 2.303 9 A HA 0.875 5.003 4.320 -0.320 0.000 0.320 9 A C -0.745 176.947 177.584 0.179 0.000 1.192 9 A CA -0.089 52.029 52.037 0.135 0.000 0.821 9 A CB 1.348 20.499 19.000 0.252 0.000 1.188 9 A HN 1.894 nan 8.150 nan 0.000 0.492 10 V N 0.286 120.233 119.914 0.055 0.000 2.876 10 V HA 0.750 4.678 4.120 -0.320 0.000 0.312 10 V C 0.280 176.431 176.094 0.096 0.000 1.085 10 V CA -0.844 61.535 62.300 0.133 0.000 0.945 10 V CB 0.438 32.267 31.823 0.010 0.000 1.017 10 V HN 1.375 nan 8.190 nan 0.000 0.428 11 C N 2.310 121.769 119.300 0.264 0.000 2.551 11 C HA 0.512 4.780 4.460 -0.320 0.000 0.377 11 C C 1.734 176.848 174.990 0.206 0.000 1.622 11 C CA -0.159 59.028 59.018 0.281 0.000 1.980 11 C CB 0.572 28.657 27.740 0.575 0.000 1.946 11 C HN 1.039 nan 8.230 nan 0.000 0.525 12 Q N 0.616 120.528 119.800 0.186 0.000 2.096 12 Q HA -0.104 4.044 4.340 -0.320 0.000 0.204 12 Q C 2.289 178.377 176.000 0.147 0.000 0.982 12 Q CA 2.399 58.278 55.803 0.126 0.000 0.850 12 Q CB -0.474 28.303 28.738 0.066 0.000 0.901 12 Q HN 0.946 nan 8.270 nan 0.000 0.422 13 N N -0.636 118.185 118.700 0.203 0.000 2.449 13 N HA 0.061 4.609 4.740 -0.320 0.000 0.191 13 N C 0.507 176.209 175.510 0.320 0.000 1.161 13 N CA 0.757 53.952 53.050 0.241 0.000 0.863 13 N CB -0.055 38.604 38.487 0.287 0.000 0.980 13 N HN 0.153 nan 8.380 nan 0.000 0.458 14 M N -2.310 117.454 119.600 0.274 0.000 2.976 14 M HA -0.091 4.197 4.480 -0.320 0.000 0.209 14 M C 0.581 177.080 176.300 0.333 0.000 0.579 14 M CA 0.336 55.811 55.300 0.291 0.000 0.783 14 M CB -2.344 30.449 32.600 0.322 0.000 2.807 14 M HN 0.468 nan 8.290 nan 0.000 0.362 15 G N 0.972 109.910 108.800 0.230 0.000 2.467 15 G HA2 0.568 4.336 3.960 -0.320 0.000 0.257 15 G HA3 0.568 4.336 3.960 -0.320 0.000 0.257 15 G C 1.024 175.912 174.900 -0.020 0.000 1.227 15 G CA -0.035 44.956 45.100 -0.183 0.000 0.835 15 G HN 0.765 nan 8.290 nan 0.000 0.556 16 I N -0.737 119.749 120.570 -0.141 0.000 4.526 16 I HA 0.552 4.530 4.170 -0.320 0.000 0.330 16 I C 0.616 176.600 176.117 -0.221 0.000 1.323 16 I CA -0.155 61.122 61.300 -0.038 0.000 1.218 16 I CB 0.899 38.973 38.000 0.125 0.000 1.233 16 I HN 0.607 nan 8.210 nan 0.000 0.430 17 G N 1.387 110.007 108.800 -0.301 0.000 2.660 17 G HA2 0.607 4.375 3.960 -0.320 0.000 0.290 17 G HA3 0.607 4.375 3.960 -0.320 0.000 0.290 17 G C -1.969 172.752 174.900 -0.299 0.000 1.432 17 G CA -0.760 44.149 45.100 -0.319 0.000 0.807 17 G HN 0.206 nan 8.290 nan 0.000 0.485 18 K N 0.365 120.613 120.400 -0.254 0.000 2.589 18 K HA 0.471 4.599 4.320 -0.320 0.000 0.253 18 K C -0.943 175.572 176.600 -0.141 0.000 0.974 18 K CA -0.390 55.789 56.287 -0.179 0.000 0.835 18 K CB 1.184 33.582 32.500 -0.171 0.000 1.272 18 K HN 0.388 nan 8.250 nan 0.000 0.444 19 D N 3.845 124.189 120.400 -0.093 0.000 2.699 19 D HA -0.174 4.274 4.640 -0.320 0.000 0.239 19 D C 0.717 176.970 176.300 -0.079 0.000 1.136 19 D CA 2.257 56.214 54.000 -0.071 0.000 0.668 19 D CB -1.165 39.596 40.800 -0.065 0.000 1.060 19 D HN 1.170 nan 8.370 nan 0.000 0.429 20 G N -0.949 107.804 108.800 -0.079 0.000 2.184 20 G HA2 -0.390 3.378 3.960 -0.320 0.000 0.264 20 G HA3 -0.390 3.378 3.960 -0.320 0.000 0.264 20 G C 0.363 175.201 174.900 -0.104 0.000 0.975 20 G CA 0.776 45.836 45.100 -0.068 0.000 0.642 20 G HN 0.684 nan 8.290 nan 0.000 0.536 21 N N -1.459 117.148 118.700 -0.154 0.000 3.283 21 N HA 0.744 5.292 4.740 -0.320 0.000 0.338 21 N C 0.146 175.463 175.510 -0.322 0.000 1.517 21 N CA -0.851 52.071 53.050 -0.212 0.000 0.733 21 N CB 0.699 39.064 38.487 -0.203 0.000 1.797 21 N HN 0.101 nan 8.380 nan 0.000 0.637 22 L N 1.280 122.238 121.223 -0.442 0.000 2.418 22 L HA 0.378 4.526 4.340 -0.320 0.000 0.265 22 L C -1.378 174.978 176.870 -0.857 0.000 1.143 22 L CA -1.421 52.947 54.840 -0.785 0.000 0.809 22 L CB 0.765 42.248 42.059 -0.959 0.000 1.124 22 L HN 0.593 nan 8.230 nan 0.000 0.456 23 P HA -0.060 nan 4.420 nan 0.000 0.225 23 P C -0.840 175.996 177.300 -0.774 0.000 1.156 23 P CA 0.772 63.420 63.100 -0.754 0.000 0.787 23 P CB 0.076 31.467 31.700 -0.516 0.000 0.802 24 W N -0.321 120.584 121.300 -0.657 0.000 2.647 24 W HA 0.684 5.152 4.660 -0.319 0.000 0.353 24 W C -2.581 173.714 176.519 -0.372 0.000 1.080 24 W CA -3.014 53.828 57.345 -0.839 0.000 1.208 24 W CB -1.160 27.558 29.460 -1.236 0.000 1.396 24 W HN -0.325 nan 8.180 nan 0.000 0.573 25 P HA 0.228 nan 4.420 nan 0.000 0.274 25 P C -2.328 175.020 177.300 0.080 0.000 1.260 25 P CA -1.176 61.927 63.100 0.006 0.000 0.793 25 P CB -0.371 31.353 31.700 0.041 0.000 1.048 26 P HA 0.209 nan 4.420 nan 0.000 0.271 26 P C -0.740 176.593 177.300 0.054 0.000 1.216 26 P CA 0.366 63.485 63.100 0.032 0.000 0.771 26 P CB 0.285 31.957 31.700 -0.047 0.000 0.864 27 L N 3.759 125.019 121.223 0.062 0.000 2.294 27 L HA 0.405 4.553 4.340 -0.320 0.000 0.283 27 L C 1.935 178.862 176.870 0.095 0.000 1.015 27 L CA -0.667 54.195 54.840 0.037 0.000 0.831 27 L CB 1.453 43.461 42.059 -0.085 0.000 1.217 27 L HN 0.414 nan 8.230 nan 0.000 0.420 28 R N 2.184 122.752 120.500 0.113 0.000 2.097 28 R HA -0.174 3.975 4.340 -0.320 0.000 0.236 28 R C 1.667 178.100 176.300 0.221 0.000 1.135 28 R CA 1.949 58.151 56.100 0.170 0.000 0.934 28 R CB 0.080 30.459 30.300 0.132 0.000 0.846 28 R HN 0.704 nan 8.270 nan 0.000 0.431 29 N N 0.396 119.210 118.700 0.190 0.000 2.205 29 N HA -0.182 4.367 4.740 -0.320 0.000 0.186 29 N C 1.627 177.294 175.510 0.262 0.000 1.015 29 N CA 0.876 54.062 53.050 0.227 0.000 0.862 29 N CB -0.136 38.493 38.487 0.237 0.000 0.986 29 N HN 0.328 nan 8.380 nan 0.000 0.429 30 E N 0.655 120.959 120.200 0.173 0.000 2.047 30 E HA -0.152 4.006 4.350 -0.320 0.000 0.191 30 E C 1.759 178.555 176.600 0.325 0.000 0.987 30 E CA 0.615 57.102 56.400 0.144 0.000 0.799 30 E CB -0.289 29.354 29.700 -0.095 0.000 0.752 30 E HN 0.329 nan 8.360 nan 0.000 0.449 31 Y N 2.385 122.774 120.300 0.149 0.000 2.030 31 Y HA -0.264 4.097 4.550 -0.314 0.000 0.274 31 Y C 2.075 178.104 175.900 0.215 0.000 1.153 31 Y CA 2.389 60.589 58.100 0.168 0.000 1.115 31 Y CB -0.381 38.141 38.460 0.103 0.000 0.969 31 Y HN -0.033 nan 8.280 nan 0.000 0.488 32 K N -1.323 119.079 120.400 0.003 0.000 2.160 32 K HA -0.283 3.845 4.320 -0.320 0.000 0.206 32 K C 2.031 178.609 176.600 -0.038 0.000 1.047 32 K CA 1.829 58.042 56.287 -0.124 0.000 0.930 32 K CB -0.854 31.641 32.500 -0.009 0.000 0.720 32 K HN 0.457 nan 8.250 nan 0.000 0.450 33 Y N 1.229 121.520 120.300 -0.015 0.000 2.224 33 Y HA -0.254 4.097 4.550 -0.332 0.000 0.289 33 Y C 2.021 177.857 175.900 -0.107 0.000 1.146 33 Y CA 1.204 59.278 58.100 -0.043 0.000 1.182 33 Y CB -0.346 38.151 38.460 0.061 0.000 0.983 33 Y HN 0.078 nan 8.280 nan 0.000 0.524 34 F N 0.568 120.407 119.950 -0.185 0.000 2.098 34 F HA -0.169 4.168 4.527 -0.316 0.000 0.294 34 F C 2.283 177.830 175.800 -0.422 0.000 1.107 34 F CA 1.798 59.620 58.000 -0.298 0.000 1.234 34 F CB -0.657 38.299 39.000 -0.073 0.000 1.002 34 F HN -0.025 nan 8.300 nan 0.000 0.472 35 Q N 0.925 120.406 119.800 -0.533 0.000 2.045 35 Q HA -0.269 3.879 4.340 -0.320 0.000 0.206 35 Q C 2.463 178.125 176.000 -0.563 0.000 0.991 35 Q CA 2.140 57.581 55.803 -0.603 0.000 0.851 35 Q CB -0.848 27.598 28.738 -0.488 0.000 0.911 35 Q HN 0.535 nan 8.270 nan 0.000 0.418 36 R N 0.164 120.398 120.500 -0.445 0.000 2.080 36 R HA -0.131 4.017 4.340 -0.320 0.000 0.236 36 R C 2.186 178.186 176.300 -0.500 0.000 1.137 36 R CA 1.677 57.552 56.100 -0.375 0.000 0.943 36 R CB -0.146 30.011 30.300 -0.239 0.000 0.846 36 R HN 0.180 nan 8.270 nan 0.000 0.431 37 M N 0.950 120.123 119.600 -0.712 0.000 2.159 37 M HA -0.102 4.187 4.480 -0.320 0.000 0.263 37 M C 2.403 177.982 176.300 -1.201 0.000 1.063 37 M CA 2.233 56.996 55.300 -0.895 0.000 1.110 37 M CB -1.041 30.838 32.600 -1.202 0.000 1.374 37 M HN 0.419 nan 8.290 nan 0.000 0.411 38 T N -2.576 111.181 114.554 -1.328 0.000 2.937 38 T HA 0.033 4.192 4.350 -0.320 0.000 0.260 38 T C 1.981 176.214 174.700 -0.778 0.000 1.051 38 T CA 1.415 62.638 62.100 -1.461 0.000 1.141 38 T CB -0.340 67.681 68.868 -1.411 0.000 0.879 38 T HN 0.226 nan 8.240 nan 0.000 0.459 39 S N 1.177 116.537 115.700 -0.566 0.000 2.395 39 S HA 0.061 4.339 4.470 -0.320 0.000 0.225 39 S C 1.065 175.514 174.600 -0.251 0.000 1.027 39 S CA 0.508 58.508 58.200 -0.334 0.000 0.965 39 S CB -0.433 62.592 63.200 -0.291 0.000 0.812 39 S HN 0.581 nan 8.310 nan 0.000 0.482 40 T N 2.952 117.341 114.554 -0.275 0.000 2.769 40 T HA 0.225 4.383 4.350 -0.320 0.000 0.293 40 T C -0.060 174.446 174.700 -0.322 0.000 0.931 40 T CA 0.096 62.053 62.100 -0.239 0.000 1.139 40 T CB 0.585 69.339 68.868 -0.191 0.000 0.881 40 T HN 0.137 nan 8.240 nan 0.000 0.532 41 S N 2.375 117.897 115.700 -0.297 0.000 2.565 41 S HA 0.298 4.576 4.470 -0.320 0.000 0.290 41 S C 0.079 174.452 174.600 -0.379 0.000 1.150 41 S CA -0.803 57.203 58.200 -0.324 0.000 1.058 41 S CB 0.395 63.515 63.200 -0.134 0.000 1.032 41 S HN 0.799 nan 8.310 nan 0.000 0.510 42 H N 2.016 121.100 119.070 0.023 0.000 2.577 42 H HA 0.539 4.938 4.556 -0.261 0.000 0.306 42 H C -0.872 174.461 175.328 0.008 0.000 1.109 42 H CA -0.309 55.748 56.048 0.015 0.000 1.063 42 H CB 0.270 30.046 29.762 0.022 0.000 1.535 42 H HN 0.158 nan 8.280 nan 0.000 0.532 43 V N 1.248 121.193 119.914 0.052 0.000 2.852 43 V HA 0.023 3.951 4.120 -0.320 0.000 0.300 43 V C -0.405 175.694 176.094 0.008 0.000 1.205 43 V CA -1.320 61.001 62.300 0.034 0.000 0.940 43 V CB 2.442 34.283 31.823 0.031 0.000 1.047 43 V HN 0.535 nan 8.190 nan 0.000 0.429 44 E N 3.123 123.328 120.200 0.009 0.000 2.376 44 E HA 0.445 4.603 4.350 -0.320 0.000 0.266 44 E C 0.993 177.590 176.600 -0.005 0.000 1.009 44 E CA 0.435 56.835 56.400 0.000 0.000 0.902 44 E CB 0.891 30.592 29.700 0.002 0.000 0.972 44 E HN 1.507 nan 8.360 nan 0.000 0.439 45 G N 2.984 111.778 108.800 -0.010 0.000 2.168 45 G HA2 -0.328 3.440 3.960 -0.320 0.000 0.257 45 G HA3 -0.328 3.440 3.960 -0.320 0.000 0.257 45 G C -0.105 174.785 174.900 -0.016 0.000 0.997 45 G CA 0.701 45.794 45.100 -0.012 0.000 0.708 45 G HN 0.542 nan 8.290 nan 0.000 0.520 46 K N -0.481 119.908 120.400 -0.018 0.000 2.166 46 K HA 0.669 4.797 4.320 -0.320 0.000 0.245 46 K C 0.121 176.702 176.600 -0.031 0.000 0.967 46 K CA -0.603 55.670 56.287 -0.022 0.000 0.863 46 K CB 1.512 34.002 32.500 -0.016 0.000 1.107 46 K HN 0.241 nan 8.250 nan 0.000 0.436 47 Q N 0.823 120.604 119.800 -0.031 0.000 2.451 47 Q HA 0.325 4.473 4.340 -0.320 0.000 0.281 47 Q C -1.138 174.851 176.000 -0.019 0.000 1.099 47 Q CA -0.987 54.795 55.803 -0.035 0.000 0.806 47 Q CB 1.958 30.672 28.738 -0.041 0.000 1.419 47 Q HN 0.431 nan 8.270 nan 0.000 0.427 48 N N -0.047 118.649 118.700 -0.007 0.000 2.489 48 N HA 0.607 5.156 4.740 -0.320 0.000 0.284 48 N C -1.379 174.168 175.510 0.061 0.000 1.158 48 N CA -0.192 52.890 53.050 0.054 0.000 0.965 48 N CB 1.699 40.253 38.487 0.111 0.000 1.195 48 N HN 0.594 nan 8.380 nan 0.000 0.506 49 A N 0.433 123.312 122.820 0.097 0.000 2.330 49 A HA 0.628 4.756 4.320 -0.320 0.000 0.327 49 A C -0.394 177.286 177.584 0.159 0.000 1.155 49 A CA -0.659 51.434 52.037 0.093 0.000 0.803 49 A CB 0.531 19.552 19.000 0.036 0.000 1.208 49 A HN 0.421 nan 8.150 nan 0.000 0.477 50 V N 0.544 120.551 119.914 0.155 0.000 2.555 50 V HA 0.794 4.722 4.120 -0.320 0.000 0.302 50 V C -0.487 175.698 176.094 0.152 0.000 1.038 50 V CA -0.669 61.740 62.300 0.183 0.000 0.887 50 V CB 1.089 33.011 31.823 0.164 0.000 0.991 50 V HN 0.657 nan 8.190 nan 0.000 0.434 51 I N 5.847 126.504 120.570 0.144 0.000 2.433 51 I HA 0.751 4.729 4.170 -0.320 0.000 0.292 51 I C -0.108 176.055 176.117 0.078 0.000 1.001 51 I CA -0.561 60.793 61.300 0.091 0.000 1.119 51 I CB 1.901 39.935 38.000 0.058 0.000 1.289 51 I HN 0.892 nan 8.210 nan 0.000 0.438 52 M N 3.457 123.090 119.600 0.055 0.000 2.578 52 M HA 0.724 5.012 4.480 -0.320 0.000 0.276 52 M C -0.482 175.829 176.300 0.018 0.000 1.245 52 M CA -0.742 54.579 55.300 0.035 0.000 0.871 52 M CB 1.768 34.429 32.600 0.101 0.000 1.722 52 M HN 0.478 nan 8.290 nan 0.000 0.473 53 G N 0.680 109.484 108.800 0.007 0.000 2.621 53 G HA2 0.283 4.051 3.960 -0.320 0.000 0.271 53 G HA3 0.283 4.051 3.960 -0.320 0.000 0.271 53 G C 0.075 175.013 174.900 0.062 0.000 1.236 53 G CA -0.462 44.650 45.100 0.020 0.000 0.958 53 G HN 0.982 nan 8.290 nan 0.000 0.512 54 K N -0.489 119.963 120.400 0.086 0.000 2.057 54 K HA -0.051 4.077 4.320 -0.320 0.000 0.206 54 K C 2.354 179.129 176.600 0.292 0.000 1.050 54 K CA 1.354 57.742 56.287 0.168 0.000 0.935 54 K CB -0.131 32.495 32.500 0.211 0.000 0.715 54 K HN 0.453 nan 8.250 nan 0.000 0.439 55 K N -0.194 120.334 120.400 0.213 0.000 2.057 55 K HA -0.109 4.020 4.320 -0.320 0.000 0.207 55 K C 1.855 178.552 176.600 0.163 0.000 1.049 55 K CA 1.886 58.295 56.287 0.202 0.000 0.931 55 K CB -0.030 32.538 32.500 0.113 0.000 0.714 55 K HN 0.113 nan 8.250 nan 0.000 0.440 56 T N 0.703 115.322 114.554 0.108 0.000 2.708 56 T HA -0.203 3.955 4.350 -0.320 0.000 0.266 56 T C 1.184 175.926 174.700 0.070 0.000 1.037 56 T CA 1.355 63.494 62.100 0.065 0.000 1.146 56 T CB -0.383 68.511 68.868 0.044 0.000 0.865 56 T HN 0.495 nan 8.240 nan 0.000 0.435 57 W N 1.290 122.521 121.300 -0.116 0.000 2.318 57 W HA -0.206 4.260 4.660 -0.322 0.000 0.313 57 W C 1.366 177.720 176.519 -0.274 0.000 1.221 57 W CA 1.053 58.249 57.345 -0.248 0.000 1.266 57 W CB -0.656 28.555 29.460 -0.415 0.000 1.150 57 W HN 0.265 nan 8.180 nan 0.000 0.496 58 F N 1.770 121.744 119.950 0.041 0.000 2.502 58 F HA -0.149 4.187 4.527 -0.318 0.000 0.298 58 F C 2.962 178.684 175.800 -0.130 0.000 1.111 58 F CA 1.674 59.634 58.000 -0.066 0.000 1.445 58 F CB -1.069 37.969 39.000 0.065 0.000 1.081 58 F HN -0.101 nan 8.300 nan 0.000 0.558 59 S N 0.188 115.901 115.700 0.022 0.000 2.428 59 S HA -0.058 4.220 4.470 -0.320 0.000 0.230 59 S C 0.837 175.365 174.600 -0.120 0.000 1.014 59 S CA 0.200 58.375 58.200 -0.042 0.000 0.957 59 S CB -0.958 62.211 63.200 -0.051 0.000 0.784 59 S HN 0.216 nan 8.310 nan 0.000 0.499 60 I N 3.075 123.524 120.570 -0.202 0.000 2.556 60 I HA 0.258 4.236 4.170 -0.320 0.000 0.284 60 I C -2.441 173.534 176.117 -0.238 0.000 1.114 60 I CA -2.407 58.743 61.300 -0.249 0.000 1.418 60 I CB 0.337 38.122 38.000 -0.358 0.000 1.394 60 I HN 0.014 nan 8.210 nan 0.000 0.552 61 P HA -0.051 nan 4.420 nan 0.000 0.264 61 P C 0.652 177.853 177.300 -0.165 0.000 1.193 61 P CA 0.120 63.138 63.100 -0.137 0.000 0.763 61 P CB 0.572 32.205 31.700 -0.112 0.000 0.810 62 E N 3.728 123.849 120.200 -0.132 0.000 2.086 62 E HA -0.316 3.843 4.350 -0.320 0.000 0.200 62 E C 0.979 177.513 176.600 -0.110 0.000 1.012 62 E CA 1.576 57.902 56.400 -0.124 0.000 0.812 62 E CB -0.031 29.641 29.700 -0.047 0.000 0.743 62 E HN 0.141 nan 8.360 nan 0.000 0.453 63 K N 0.630 120.984 120.400 -0.076 0.000 2.442 63 K HA -0.034 4.095 4.320 -0.320 0.000 0.198 63 K C 0.830 177.392 176.600 -0.063 0.000 1.042 63 K CA 0.503 56.758 56.287 -0.054 0.000 0.958 63 K CB -0.164 32.315 32.500 -0.036 0.000 0.766 63 K HN 0.200 nan 8.250 nan 0.000 0.474 64 N N 0.627 119.270 118.700 -0.096 0.000 2.235 64 N HA 0.035 4.583 4.740 -0.320 0.000 0.209 64 N C -0.297 175.130 175.510 -0.138 0.000 1.122 64 N CA 0.081 53.078 53.050 -0.087 0.000 0.845 64 N CB 0.574 39.022 38.487 -0.064 0.000 1.004 64 N HN 0.067 nan 8.380 nan 0.000 0.499 65 R N 0.929 121.310 120.500 -0.198 0.000 2.664 65 R HA 0.448 4.597 4.340 -0.320 0.000 0.286 65 R C -2.193 174.051 176.300 -0.094 0.000 0.967 65 R CA -1.419 54.497 56.100 -0.306 0.000 0.933 65 R CB 1.459 31.362 30.300 -0.663 0.000 1.146 65 R HN 0.037 nan 8.270 nan 0.000 0.468 66 P HA 0.126 nan 4.420 nan 0.000 0.278 66 P C -0.431 176.902 177.300 0.054 0.000 1.258 66 P CA -0.492 62.651 63.100 0.071 0.000 0.811 66 P CB 0.755 32.539 31.700 0.141 0.000 1.063 67 L N 0.819 122.095 121.223 0.088 0.000 2.700 67 L HA -0.005 4.143 4.340 -0.320 0.000 0.272 67 L C 1.412 178.333 176.870 0.085 0.000 1.176 67 L CA 0.279 55.168 54.840 0.081 0.000 0.961 67 L CB -0.629 41.496 42.059 0.111 0.000 1.249 67 L HN 0.508 nan 8.230 nan 0.000 0.487 68 K N 4.628 125.060 120.400 0.052 0.000 2.550 68 K HA -0.124 4.004 4.320 -0.320 0.000 0.280 68 K C 0.398 177.009 176.600 0.018 0.000 0.987 68 K CA 0.340 56.653 56.287 0.043 0.000 1.048 68 K CB 0.275 32.785 32.500 0.017 0.000 0.879 68 K HN 0.675 nan 8.250 nan 0.000 0.491 69 D N 1.226 121.642 120.400 0.027 0.000 3.076 69 D HA -0.180 4.268 4.640 -0.320 0.000 0.218 69 D C -0.657 175.634 176.300 -0.015 0.000 1.156 69 D CA 1.193 55.188 54.000 -0.008 0.000 0.921 69 D CB -0.489 40.285 40.800 -0.042 0.000 1.113 69 D HN 0.584 nan 8.370 nan 0.000 0.418 70 R N -0.618 119.903 120.500 0.035 0.000 2.774 70 R HA 0.652 4.800 4.340 -0.320 0.000 0.272 70 R C -0.228 176.141 176.300 0.114 0.000 1.000 70 R CA -0.774 55.349 56.100 0.039 0.000 0.906 70 R CB 1.535 31.849 30.300 0.024 0.000 1.227 70 R HN -0.103 nan 8.270 nan 0.000 0.468 71 I N 2.165 122.777 120.570 0.070 0.000 2.363 71 I HA 0.109 4.087 4.170 -0.320 0.000 0.292 71 I C -0.189 176.143 176.117 0.358 0.000 1.075 71 I CA 0.083 61.450 61.300 0.113 0.000 1.333 71 I CB 0.439 38.452 38.000 0.022 0.000 1.415 71 I HN 0.326 nan 8.210 nan 0.000 0.502 72 N N 8.427 127.541 118.700 0.691 0.000 2.408 72 N HA 0.399 4.947 4.740 -0.320 0.000 0.257 72 N C -0.709 174.928 175.510 0.212 0.000 1.064 72 N CA -0.270 52.984 53.050 0.339 0.000 0.952 72 N CB 1.399 40.045 38.487 0.266 0.000 1.093 72 N HN 0.418 nan 8.380 nan 0.000 0.490 73 I N 2.453 123.102 120.570 0.133 0.000 2.389 73 I HA 0.283 4.261 4.170 -0.320 0.000 0.288 73 I C -0.215 175.882 176.117 -0.033 0.000 0.999 73 I CA -0.954 60.382 61.300 0.060 0.000 1.129 73 I CB 1.840 39.881 38.000 0.067 0.000 1.288 73 I HN 0.065 nan 8.210 nan 0.000 0.444 74 V N 7.018 126.843 119.914 -0.148 0.000 2.483 74 V HA 0.448 4.376 4.120 -0.320 0.000 0.295 74 V C 0.087 176.120 176.094 -0.101 0.000 1.035 74 V CA -0.632 61.557 62.300 -0.185 0.000 0.896 74 V CB 1.825 33.389 31.823 -0.433 0.000 0.986 74 V HN 0.469 nan 8.190 nan 0.000 0.447 75 L N 3.613 124.802 121.223 -0.056 0.000 2.309 75 L HA 0.800 4.948 4.340 -0.320 0.000 0.282 75 L C 0.027 176.886 176.870 -0.018 0.000 1.036 75 L CA -0.035 54.787 54.840 -0.029 0.000 0.806 75 L CB 1.698 43.749 42.059 -0.013 0.000 1.220 75 L HN 0.725 nan 8.230 nan 0.000 0.429 76 S N 1.354 117.047 115.700 -0.011 0.000 2.583 76 S HA 0.336 4.614 4.470 -0.320 0.000 0.294 76 S C 0.031 174.635 174.600 0.006 0.000 1.121 76 S CA -0.717 57.487 58.200 0.007 0.000 0.910 76 S CB 1.373 64.580 63.200 0.013 0.000 1.102 76 S HN 0.721 nan 8.310 nan 0.000 0.451 77 R N 2.031 122.538 120.500 0.012 0.000 2.275 77 R HA 0.182 4.330 4.340 -0.320 0.000 0.199 77 R C 1.270 177.577 176.300 0.011 0.000 0.989 77 R CA 0.933 57.039 56.100 0.010 0.000 1.016 77 R CB 0.178 30.485 30.300 0.010 0.000 0.918 77 R HN 0.669 nan 8.270 nan 0.000 0.473 78 E N 0.101 120.311 120.200 0.016 0.000 2.244 78 E HA 0.105 4.263 4.350 -0.320 0.000 0.196 78 E C 0.129 176.739 176.600 0.016 0.000 0.939 78 E CA -0.090 56.320 56.400 0.017 0.000 0.884 78 E CB 0.349 30.061 29.700 0.020 0.000 0.850 78 E HN 0.106 nan 8.360 nan 0.000 0.481 79 L N 1.585 122.821 121.223 0.021 0.000 2.467 79 L HA -0.005 4.143 4.340 -0.320 0.000 0.270 79 L C 1.472 178.344 176.870 0.003 0.000 1.205 79 L CA 0.044 54.895 54.840 0.017 0.000 0.828 79 L CB 0.744 42.813 42.059 0.016 0.000 1.101 79 L HN -0.033 nan 8.230 nan 0.000 0.479 80 K N 1.284 121.685 120.400 0.001 0.000 2.141 80 K HA 0.108 4.237 4.320 -0.320 0.000 0.202 80 K C 0.555 177.148 176.600 -0.013 0.000 1.045 80 K CA 1.157 57.442 56.287 -0.004 0.000 0.971 80 K CB 0.522 33.022 32.500 -0.001 0.000 0.795 80 K HN 0.813 nan 8.250 nan 0.000 0.459 81 E N -0.604 119.585 120.200 -0.018 0.000 2.336 81 E HA 0.747 4.905 4.350 -0.320 0.000 0.267 81 E C -0.482 176.080 176.600 -0.063 0.000 0.906 81 E CA -0.367 56.011 56.400 -0.036 0.000 0.781 81 E CB 1.477 31.160 29.700 -0.029 0.000 1.261 81 E HN 0.566 nan 8.360 nan 0.000 0.436 82 A N 2.133 124.890 122.820 -0.105 0.000 2.540 82 A HA 0.512 4.640 4.320 -0.320 0.000 0.239 82 A C -2.017 175.458 177.584 -0.181 0.000 1.061 82 A CA -0.573 51.349 52.037 -0.191 0.000 0.758 82 A CB -0.677 18.183 19.000 -0.233 0.000 0.991 82 A HN 0.500 nan 8.150 nan 0.000 0.502 83 P HA 0.107 nan 4.420 nan 0.000 0.267 83 P C -0.267 176.988 177.300 -0.075 0.000 1.200 83 P CA -0.305 62.722 63.100 -0.121 0.000 0.772 83 P CB 0.370 31.853 31.700 -0.361 0.000 0.855 84 K N 2.086 122.546 120.400 0.100 0.000 2.405 84 K HA 0.202 4.330 4.320 -0.320 0.000 0.276 84 K C 1.215 177.961 176.600 0.244 0.000 1.099 84 K CA 1.439 57.799 56.287 0.121 0.000 1.120 84 K CB -1.274 31.307 32.500 0.136 0.000 0.877 84 K HN 0.727 nan 8.250 nan 0.000 0.472 85 G N 2.356 111.234 108.800 0.131 0.000 2.339 85 G HA2 -0.209 3.559 3.960 -0.320 0.000 0.209 85 G HA3 -0.209 3.559 3.960 -0.320 0.000 0.209 85 G C 0.302 175.224 174.900 0.036 0.000 1.015 85 G CA -0.045 45.175 45.100 0.199 0.000 0.635 85 G HN 0.974 nan 8.290 nan 0.000 0.499 86 A N -0.214 122.411 122.820 -0.324 0.000 2.406 86 A HA 0.632 4.761 4.320 -0.320 0.000 0.243 86 A C 0.812 178.090 177.584 -0.510 0.000 1.082 86 A CA 1.235 52.829 52.037 -0.738 0.000 0.786 86 A CB 0.156 18.433 19.000 -1.206 0.000 1.029 86 A HN 0.623 nan 8.150 nan 0.000 0.495 87 H N -1.081 117.868 119.070 -0.200 0.000 2.451 87 H HA 0.239 4.603 4.556 -0.320 0.000 0.294 87 H C -0.851 174.047 175.328 -0.717 0.000 1.028 87 H CA 1.303 57.167 56.048 -0.307 0.000 1.349 87 H CB 0.253 30.018 29.762 0.005 0.000 1.444 87 H HN 0.640 nan 8.280 nan 0.000 0.538 88 Y N -0.362 119.917 120.300 -0.036 0.000 2.552 88 Y HA 0.319 4.677 4.550 -0.319 0.000 0.337 88 Y C -1.336 174.483 175.900 -0.134 0.000 1.094 88 Y CA -1.331 56.733 58.100 -0.060 0.000 1.028 88 Y CB 1.808 40.257 38.460 -0.019 0.000 1.321 88 Y HN -0.134 nan 8.280 nan 0.000 0.456 89 L N 1.692 122.938 121.223 0.039 0.000 2.346 89 L HA 0.936 5.085 4.340 -0.320 0.000 0.276 89 L C -0.905 175.973 176.870 0.014 0.000 1.006 89 L CA -0.307 54.511 54.840 -0.037 0.000 0.817 89 L CB 1.867 43.879 42.059 -0.079 0.000 1.272 89 L HN 0.584 nan 8.230 nan 0.000 0.421 90 S N 3.013 118.708 115.700 -0.008 0.000 2.564 90 S HA 0.503 4.781 4.470 -0.320 0.000 0.274 90 S C 0.150 174.745 174.600 -0.008 0.000 1.124 90 S CA -0.732 57.468 58.200 -0.001 0.000 0.869 90 S CB 2.026 65.225 63.200 -0.001 0.000 1.105 90 S HN 0.622 nan 8.310 nan 0.000 0.472 91 K N 1.060 121.458 120.400 -0.003 0.000 2.323 91 K HA 0.254 4.382 4.320 -0.320 0.000 0.197 91 K C 0.732 177.332 176.600 -0.000 0.000 1.043 91 K CA 0.341 56.627 56.287 -0.001 0.000 0.997 91 K CB 0.289 32.789 32.500 0.001 0.000 0.807 91 K HN 0.672 nan 8.250 nan 0.000 0.497 92 S N -1.650 114.049 115.700 -0.001 0.000 2.643 92 S HA 0.233 4.511 4.470 -0.320 0.000 0.270 92 S C 0.245 174.845 174.600 -0.001 0.000 1.166 92 S CA -0.904 57.297 58.200 0.001 0.000 0.815 92 S CB 0.479 63.681 63.200 0.003 0.000 1.139 92 S HN -0.065 nan 8.310 nan 0.000 0.472 93 L N 1.482 122.707 121.223 0.004 0.000 2.056 93 L HA 0.115 4.263 4.340 -0.320 0.000 0.207 93 L C 1.625 178.493 176.870 -0.003 0.000 1.078 93 L CA 2.406 57.248 54.840 0.003 0.000 0.749 93 L CB -1.446 40.621 42.059 0.014 0.000 0.901 93 L HN 0.863 nan 8.230 nan 0.000 0.433 94 D N -0.266 120.134 120.400 -0.001 0.000 2.106 94 D HA -0.228 4.221 4.640 -0.320 0.000 0.191 94 D C 1.764 178.056 176.300 -0.012 0.000 0.997 94 D CA 1.716 55.713 54.000 -0.005 0.000 0.834 94 D CB -0.289 40.510 40.800 -0.001 0.000 0.956 94 D HN 0.370 nan 8.370 nan 0.000 0.448 95 D N 0.017 120.411 120.400 -0.010 0.000 2.116 95 D HA -0.157 4.291 4.640 -0.320 0.000 0.193 95 D C 2.093 178.378 176.300 -0.026 0.000 0.998 95 D CA 1.469 55.461 54.000 -0.014 0.000 0.836 95 D CB -0.546 40.249 40.800 -0.007 0.000 0.951 95 D HN 0.213 nan 8.370 nan 0.000 0.449 96 A N 0.687 123.492 122.820 -0.025 0.000 1.883 96 A HA -0.172 3.956 4.320 -0.320 0.000 0.217 96 A C 2.449 180.001 177.584 -0.053 0.000 1.186 96 A CA 1.207 53.220 52.037 -0.039 0.000 0.624 96 A CB -0.877 18.109 19.000 -0.023 0.000 0.822 96 A HN 0.236 nan 8.150 nan 0.000 0.444 97 L N -0.867 120.333 121.223 -0.039 0.000 1.989 97 L HA -0.233 3.915 4.340 -0.320 0.000 0.211 97 L C 3.163 180.003 176.870 -0.050 0.000 1.071 97 L CA 1.244 56.058 54.840 -0.043 0.000 0.749 97 L CB -0.845 41.195 42.059 -0.031 0.000 0.890 97 L HN 0.458 nan 8.230 nan 0.000 0.431 98 A N 0.532 123.326 122.820 -0.042 0.000 1.873 98 A HA -0.283 3.846 4.320 -0.320 0.000 0.218 98 A C 2.231 179.779 177.584 -0.059 0.000 1.193 98 A CA 2.205 54.218 52.037 -0.041 0.000 0.629 98 A CB -0.963 18.020 19.000 -0.029 0.000 0.826 98 A HN 0.386 nan 8.150 nan 0.000 0.447 99 L N -0.100 121.079 121.223 -0.074 0.000 2.021 99 L HA -0.202 3.946 4.340 -0.320 0.000 0.215 99 L C 2.240 179.020 176.870 -0.151 0.000 1.074 99 L CA 2.160 56.929 54.840 -0.118 0.000 0.760 99 L CB -0.963 41.006 42.059 -0.151 0.000 0.889 99 L HN 0.398 nan 8.230 nan 0.000 0.433 100 L N -0.255 120.883 121.223 -0.142 0.000 2.042 100 L HA -0.240 3.908 4.340 -0.320 0.000 0.210 100 L C 2.305 179.117 176.870 -0.097 0.000 1.076 100 L CA 1.648 56.407 54.840 -0.134 0.000 0.749 100 L CB -0.939 41.055 42.059 -0.109 0.000 0.893 100 L HN 0.333 nan 8.230 nan 0.000 0.432 101 D N -0.166 120.191 120.400 -0.072 0.000 2.263 101 D HA -0.076 4.373 4.640 -0.320 0.000 0.208 101 D C 1.321 177.592 176.300 -0.049 0.000 0.971 101 D CA 0.761 54.729 54.000 -0.053 0.000 0.867 101 D CB -0.186 40.590 40.800 -0.040 0.000 0.929 101 D HN 0.356 nan 8.370 nan 0.000 0.492 102 S N 1.292 116.957 115.700 -0.058 0.000 2.559 102 S HA -0.006 4.273 4.470 -0.320 0.000 0.282 102 S C -1.360 173.216 174.600 -0.040 0.000 1.336 102 S CA -0.998 57.174 58.200 -0.046 0.000 1.037 102 S CB 1.730 64.903 63.200 -0.045 0.000 0.853 102 S HN -0.158 nan 8.310 nan 0.000 0.523 103 P HA -0.180 nan 4.420 nan 0.000 0.212 103 P C 1.754 179.043 177.300 -0.019 0.000 1.174 103 P CA 2.635 65.724 63.100 -0.018 0.000 0.934 103 P CB -0.802 30.892 31.700 -0.010 0.000 0.791 104 E N 0.213 120.405 120.200 -0.013 0.000 2.171 104 E HA -0.173 3.985 4.350 -0.320 0.000 0.197 104 E C 2.231 178.818 176.600 -0.022 0.000 0.997 104 E CA 1.482 57.879 56.400 -0.005 0.000 0.810 104 E CB -1.249 nan 29.700 nan 0.000 0.738 104 E HN 0.191 nan 8.360 nan 0.000 0.467 105 L N -1.038 120.152 121.223 -0.054 0.000 2.221 105 L HA 0.014 4.162 4.340 -0.320 0.000 0.202 105 L C 3.310 180.141 176.870 -0.066 0.000 1.074 105 L CA 1.238 56.024 54.840 -0.089 0.000 0.795 105 L CB -0.714 41.241 42.059 -0.173 0.000 0.960 105 L HN 0.516 nan 8.230 nan 0.000 0.458 106 K N 0.990 121.356 120.400 -0.057 0.000 2.090 106 K HA -0.337 3.791 4.320 -0.320 0.000 0.218 106 K C 2.083 178.663 176.600 -0.034 0.000 1.055 106 K CA 2.625 58.886 56.287 -0.043 0.000 0.941 106 K CB -1.764 nan 32.500 nan 0.000 0.722 106 K HN 0.616 nan 8.250 nan 0.000 0.458 107 S N -1.100 114.583 115.700 -0.028 0.000 2.470 107 S HA -0.007 4.271 4.470 -0.320 0.000 0.225 107 S C 1.980 176.567 174.600 -0.021 0.000 1.006 107 S CA 1.269 59.456 58.200 -0.021 0.000 0.934 107 S CB 0.437 63.628 63.200 -0.015 0.000 0.778 107 S HN 0.454 nan 8.310 nan 0.000 0.517 108 K N 0.744 121.128 120.400 -0.027 0.000 2.393 108 K HA 0.402 4.530 4.320 -0.320 0.000 0.193 108 K C -0.041 176.540 176.600 -0.032 0.000 1.026 108 K CA 0.138 56.408 56.287 -0.028 0.000 1.064 108 K CB -0.098 32.385 32.500 -0.028 0.000 0.833 108 K HN 0.416 nan 8.250 nan 0.000 0.521 109 V N 1.682 121.576 119.914 -0.034 0.000 2.448 109 V HA 0.295 4.223 4.120 -0.320 0.000 0.295 109 V C 0.384 176.465 176.094 -0.022 0.000 1.025 109 V CA -0.639 61.642 62.300 -0.031 0.000 0.859 109 V CB 1.677 33.473 31.823 -0.046 0.000 0.988 109 V HN 0.313 nan 8.190 nan 0.000 0.431 110 D N 4.060 124.452 120.400 -0.013 0.000 2.296 110 D HA 0.194 4.642 4.640 -0.320 0.000 0.248 110 D C 0.611 176.906 176.300 -0.008 0.000 1.162 110 D CA 0.988 54.984 54.000 -0.007 0.000 0.956 110 D CB 0.255 41.047 40.800 -0.013 0.000 1.011 110 D HN 0.465 nan 8.370 nan 0.000 0.404 111 M N 0.569 120.173 119.600 0.007 0.000 2.478 111 M HA 0.439 4.727 4.480 -0.320 0.000 0.327 111 M C -0.710 175.572 176.300 -0.031 0.000 1.187 111 M CA -1.051 54.220 55.300 -0.049 0.000 1.022 111 M CB 2.668 35.236 32.600 -0.054 0.000 1.629 111 M HN -0.232 nan 8.290 nan 0.000 0.461 112 V N 1.486 121.312 119.914 -0.147 0.000 2.370 112 V HA 0.357 4.285 4.120 -0.320 0.000 0.283 112 V C -1.397 174.594 176.094 -0.171 0.000 1.023 112 V CA -0.350 61.903 62.300 -0.078 0.000 0.857 112 V CB 0.865 32.640 31.823 -0.080 0.000 0.985 112 V HN 0.778 nan 8.190 nan 0.000 0.443 113 W N 4.934 126.240 121.300 0.009 0.000 2.600 113 W HA 0.636 5.086 4.660 -0.350 0.000 0.325 113 W C -0.525 176.044 176.519 0.083 0.000 1.034 113 W CA -0.693 56.682 57.345 0.050 0.000 1.226 113 W CB 1.583 31.043 29.460 -0.000 0.000 1.379 113 W HN 0.274 nan 8.180 nan 0.000 0.466 114 I N 5.149 125.937 120.570 0.364 0.000 2.312 114 I HA 0.067 4.045 4.170 -0.320 0.000 0.291 114 I C 0.829 177.156 176.117 0.351 0.000 1.031 114 I CA -0.523 60.940 61.300 0.272 0.000 1.293 114 I CB 0.574 38.733 38.000 0.265 0.000 1.403 114 I HN 0.474 nan 8.210 nan 0.000 0.484 115 V N 3.591 123.633 119.914 0.213 0.000 3.271 115 V HA 0.700 4.628 4.120 -0.320 0.000 0.327 115 V C 0.660 176.735 176.094 -0.032 0.000 1.389 115 V CA 0.336 62.778 62.300 0.236 0.000 1.156 115 V CB -0.396 31.635 31.823 0.348 0.000 1.103 115 V HN 1.048 nan 8.190 nan 0.000 0.453 116 G N -0.368 108.118 108.800 -0.523 0.000 2.685 116 G HA2 0.253 4.021 3.960 -0.320 0.000 0.387 116 G HA3 0.253 4.021 3.960 -0.320 0.000 0.387 116 G C 0.186 174.904 174.900 -0.302 0.000 1.324 116 G CA -0.192 44.398 45.100 -0.850 0.000 0.878 116 G HN 1.320 nan 8.290 nan 0.000 0.527 117 G N -1.954 106.740 108.800 -0.176 0.000 2.531 117 G HA2 0.551 4.319 3.960 -0.320 0.000 0.253 117 G HA3 0.551 4.319 3.960 -0.320 0.000 0.253 117 G C 1.516 176.392 174.900 -0.040 0.000 1.439 117 G CA 1.371 46.423 45.100 -0.080 0.000 1.056 117 G HN 1.445 nan 8.290 nan 0.000 0.555 118 T N 1.072 115.714 114.554 0.148 0.000 2.564 118 T HA -0.283 3.876 4.350 -0.320 0.000 0.264 118 T C 2.724 177.471 174.700 0.078 0.000 1.100 118 T CA 2.770 64.970 62.100 0.167 0.000 1.171 118 T CB -0.729 68.209 68.868 0.117 0.000 0.863 118 T HN 0.642 nan 8.240 nan 0.000 0.430 119 A N 0.633 123.474 122.820 0.035 0.000 1.902 119 A HA -0.059 4.069 4.320 -0.320 0.000 0.217 119 A C 2.637 180.225 177.584 0.008 0.000 1.181 119 A CA 1.690 53.737 52.037 0.017 0.000 0.623 119 A CB -1.009 18.000 19.000 0.015 0.000 0.818 119 A HN 0.382 nan 8.150 nan 0.000 0.443 120 V N -1.319 118.575 119.914 -0.034 0.000 2.261 120 V HA -0.296 3.632 4.120 -0.320 0.000 0.246 120 V C 2.373 178.471 176.094 0.006 0.000 1.047 120 V CA 2.069 64.336 62.300 -0.055 0.000 1.015 120 V CB -1.211 30.525 31.823 -0.145 0.000 0.642 120 V HN 0.615 nan 8.190 nan 0.000 0.446 121 Y N 0.841 121.175 120.300 0.057 0.000 2.081 121 Y HA -0.305 4.052 4.550 -0.322 0.000 0.280 121 Y C 2.566 178.449 175.900 -0.029 0.000 1.163 121 Y CA 2.112 60.236 58.100 0.041 0.000 1.135 121 Y CB -0.807 37.607 38.460 -0.077 0.000 0.970 121 Y HN 0.202 nan 8.280 nan 0.000 0.498 122 K N 0.064 120.510 120.400 0.078 0.000 2.009 122 K HA -0.220 3.908 4.320 -0.320 0.000 0.210 122 K C 2.302 178.935 176.600 0.054 0.000 1.049 122 K CA 1.576 57.862 56.287 -0.001 0.000 0.929 122 K CB -0.483 32.005 32.500 -0.021 0.000 0.714 122 K HN 0.221 nan 8.250 nan 0.000 0.440 123 A N 0.837 123.695 122.820 0.063 0.000 1.865 123 A HA -0.157 3.971 4.320 -0.320 0.000 0.217 123 A C 2.417 180.067 177.584 0.110 0.000 1.191 123 A CA 2.264 54.341 52.037 0.067 0.000 0.623 123 A CB -1.271 17.756 19.000 0.045 0.000 0.826 123 A HN 0.524 nan 8.150 nan 0.000 0.444 124 A N -0.693 122.219 122.820 0.154 0.000 1.908 124 A HA -0.163 3.966 4.320 -0.320 0.000 0.218 124 A C 2.283 180.088 177.584 0.369 0.000 1.181 124 A CA 1.927 54.100 52.037 0.227 0.000 0.627 124 A CB -0.593 18.571 19.000 0.273 0.000 0.818 124 A HN 0.559 nan 8.150 nan 0.000 0.445 125 M N -0.818 118.982 119.600 0.334 0.000 2.080 125 M HA -0.209 4.079 4.480 -0.320 0.000 0.260 125 M C 1.962 178.440 176.300 0.297 0.000 1.068 125 M CA 1.945 57.436 55.300 0.318 0.000 1.109 125 M CB -0.649 31.998 32.600 0.078 0.000 1.342 125 M HN 0.504 nan 8.290 nan 0.000 0.405 126 E N -0.046 120.263 120.200 0.181 0.000 2.274 126 E HA -0.038 4.121 4.350 -0.320 0.000 0.194 126 E C 0.280 176.951 176.600 0.117 0.000 0.996 126 E CA 0.370 56.847 56.400 0.129 0.000 0.840 126 E CB 0.062 29.809 29.700 0.079 0.000 0.772 126 E HN 0.305 nan 8.360 nan 0.000 0.491 127 K N 2.254 122.733 120.400 0.131 0.000 2.451 127 K HA 0.023 4.151 4.320 -0.320 0.000 0.280 127 K C -2.168 174.485 176.600 0.090 0.000 1.020 127 K CA -1.091 55.250 56.287 0.090 0.000 1.008 127 K CB 0.316 32.859 32.500 0.072 0.000 0.917 127 K HN -0.018 nan 8.250 nan 0.000 0.478 128 P HA 0.179 nan 4.420 nan 0.000 0.219 128 P C -0.373 176.939 177.300 0.020 0.000 1.832 128 P CA 0.005 63.123 63.100 0.031 0.000 1.014 128 P CB -0.301 31.410 31.700 0.020 0.000 1.939 129 I N -0.571 120.019 120.570 0.032 0.000 2.934 129 I HA 0.490 4.468 4.170 -0.320 0.000 0.306 129 I C -0.913 175.221 176.117 0.028 0.000 1.110 129 I CA -1.377 59.932 61.300 0.015 0.000 1.019 129 I CB 2.416 40.414 38.000 -0.003 0.000 1.227 129 I HN -0.242 nan 8.210 nan 0.000 0.434 130 N N 3.790 122.496 118.700 0.010 0.000 2.412 130 N HA 0.186 4.735 4.740 -0.320 0.000 0.254 130 N C -1.192 174.365 175.510 0.077 0.000 1.232 130 N CA 0.729 53.792 53.050 0.021 0.000 0.880 130 N CB -0.048 38.443 38.487 0.007 0.000 1.076 130 N HN 0.646 nan 8.380 nan 0.000 0.458 131 H N 0.545 119.610 119.070 -0.009 0.000 3.086 131 H HA 0.376 4.737 4.556 -0.324 0.000 0.353 131 H C -1.091 174.317 175.328 0.133 0.000 1.134 131 H CA -0.812 55.286 56.048 0.084 0.000 1.248 131 H CB 1.100 30.966 29.762 0.173 0.000 1.878 131 H HN 0.382 nan 8.280 nan 0.000 0.527 132 R N 3.492 124.274 120.500 0.470 0.000 2.561 132 R HA 0.315 4.463 4.340 -0.320 0.000 0.297 132 R C -1.627 174.874 176.300 0.335 0.000 0.969 132 R CA -1.173 55.081 56.100 0.256 0.000 0.879 132 R CB 2.077 32.433 30.300 0.093 0.000 1.178 132 R HN 0.330 nan 8.270 nan 0.000 0.445 133 L N 4.005 125.324 121.223 0.160 0.000 2.325 133 L HA 0.493 4.641 4.340 -0.320 0.000 0.281 133 L C -1.557 175.326 176.870 0.021 0.000 1.004 133 L CA -0.211 54.731 54.840 0.170 0.000 0.823 133 L CB 0.929 42.983 42.059 -0.008 0.000 1.236 133 L HN 0.436 nan 8.230 nan 0.000 0.415 134 F N 5.363 125.463 119.950 0.250 0.000 2.334 134 F HA 0.530 4.832 4.527 -0.374 0.000 0.367 134 F C -0.039 175.919 175.800 0.262 0.000 1.115 134 F CA -0.519 57.650 58.000 0.283 0.000 1.116 134 F CB 1.466 40.687 39.000 0.367 0.000 1.230 134 F HN 0.138 nan 8.300 nan 0.000 0.484 135 V N 2.565 122.678 119.914 0.331 0.000 2.459 135 V HA 0.411 4.339 4.120 -0.320 0.000 0.295 135 V C -0.074 176.185 176.094 0.275 0.000 1.029 135 V CA -0.731 61.684 62.300 0.192 0.000 0.874 135 V CB 1.965 33.822 31.823 0.056 0.000 0.985 135 V HN 0.649 nan 8.190 nan 0.000 0.438 136 T N 5.562 120.238 114.554 0.203 0.000 2.753 136 T HA 0.365 4.523 4.350 -0.320 0.000 0.297 136 T C 0.102 174.770 174.700 -0.053 0.000 0.981 136 T CA -0.531 61.616 62.100 0.078 0.000 0.956 136 T CB 0.139 69.009 68.868 0.004 0.000 0.936 136 T HN 0.493 nan 8.240 nan 0.000 0.463 137 R N 3.601 124.076 120.500 -0.042 0.000 2.220 137 R HA 0.338 4.487 4.340 -0.320 0.000 0.340 137 R C -0.195 176.078 176.300 -0.046 0.000 1.076 137 R CA -0.340 55.737 56.100 -0.037 0.000 0.920 137 R CB 0.624 30.926 30.300 0.003 0.000 1.062 137 R HN 0.607 nan 8.270 nan 0.000 0.469 138 I N 5.101 125.611 120.570 -0.100 0.000 2.322 138 I HA 0.013 3.991 4.170 -0.320 0.000 0.292 138 I C 1.173 177.352 176.117 0.104 0.000 1.060 138 I CA -0.230 61.035 61.300 -0.059 0.000 1.309 138 I CB 0.793 38.548 38.000 -0.409 0.000 1.415 138 I HN 0.478 nan 8.210 nan 0.000 0.492 139 L N 7.337 128.650 121.223 0.149 0.000 2.933 139 L HA 0.090 4.239 4.340 -0.320 0.000 0.258 139 L C 0.317 176.940 176.870 -0.412 0.000 1.253 139 L CA 0.344 55.137 54.840 -0.078 0.000 1.096 139 L CB -1.592 40.373 42.059 -0.157 0.000 1.432 139 L HN 0.628 nan 8.230 nan 0.000 0.418 140 H N -1.530 117.545 119.070 0.009 0.000 2.985 140 H HA 0.240 4.604 4.556 -0.321 0.000 0.360 140 H C -0.695 174.598 175.328 -0.059 0.000 1.221 140 H CA -0.752 55.237 56.048 -0.098 0.000 1.121 140 H CB 1.812 31.410 29.762 -0.273 0.000 1.854 140 H HN -0.061 nan 8.280 nan 0.000 0.551 141 E N 1.653 121.813 120.200 -0.067 0.000 2.035 141 E HA 0.345 4.503 4.350 -0.320 0.000 0.271 141 E C -1.041 175.516 176.600 -0.072 0.000 0.953 141 E CA -0.555 55.850 56.400 0.009 0.000 0.777 141 E CB 0.243 29.941 29.700 -0.003 0.000 1.104 141 E HN 0.260 nan 8.360 nan 0.000 0.408 142 F N 1.112 121.169 119.950 0.177 0.000 2.480 142 F HA 0.325 4.660 4.527 -0.320 0.000 0.329 142 F C 1.042 176.906 175.800 0.107 0.000 1.091 142 F CA -1.574 56.518 58.000 0.154 0.000 0.972 142 F CB 1.494 40.629 39.000 0.226 0.000 1.150 142 F HN 0.462 nan 8.300 nan 0.000 0.467 143 E N 1.135 121.488 120.200 0.254 0.000 2.376 143 E HA 0.435 4.593 4.350 -0.320 0.000 0.266 143 E C -1.068 175.580 176.600 0.080 0.000 1.009 143 E CA -0.261 56.231 56.400 0.152 0.000 0.902 143 E CB 0.772 30.537 29.700 0.108 0.000 0.972 143 E HN 0.475 nan 8.360 nan 0.000 0.439 144 S N 2.218 117.938 115.700 0.033 0.000 2.570 144 S HA 0.204 4.482 4.470 -0.320 0.000 0.286 144 S C -0.649 173.858 174.600 -0.155 0.000 1.099 144 S CA -0.701 57.398 58.200 -0.169 0.000 0.913 144 S CB 1.498 64.482 63.200 -0.360 0.000 1.085 144 S HN 0.779 nan 8.310 nan 0.000 0.480 145 D N -0.615 119.653 120.400 -0.220 0.000 2.469 145 D HA 0.161 4.610 4.640 -0.320 0.000 0.213 145 D C -0.121 176.119 176.300 -0.099 0.000 1.135 145 D CA 0.051 54.033 54.000 -0.030 0.000 0.834 145 D CB 0.259 41.064 40.800 0.008 0.000 1.009 145 D HN 0.378 nan 8.370 nan 0.000 0.507 146 T N -0.044 114.199 114.554 -0.519 0.000 2.912 146 T HA 0.609 4.767 4.350 -0.320 0.000 0.299 146 T C -1.082 173.172 174.700 -0.744 0.000 1.052 146 T CA -0.572 61.331 62.100 -0.329 0.000 0.996 146 T CB 1.456 70.244 68.868 -0.134 0.000 1.070 146 T HN -0.083 nan 8.240 nan 0.000 0.465 147 F N 0.811 120.814 119.950 0.089 0.000 2.603 147 F HA 0.657 4.992 4.527 -0.320 0.000 0.317 147 F C -0.435 175.449 175.800 0.140 0.000 1.066 147 F CA -1.674 56.397 58.000 0.119 0.000 0.941 147 F CB 1.115 40.166 39.000 0.084 0.000 1.291 147 F HN 0.528 nan 8.300 nan 0.000 0.472 148 F N 4.826 124.894 119.950 0.198 0.000 2.427 148 F HA 0.495 4.831 4.527 -0.318 0.000 0.352 148 F C -1.958 173.874 175.800 0.053 0.000 1.100 148 F CA -2.454 55.578 58.000 0.053 0.000 1.191 148 F CB 0.366 39.326 39.000 -0.068 0.000 1.128 148 F HN 0.187 nan 8.300 nan 0.000 0.533 149 P HA -0.060 nan 4.420 nan 0.000 0.270 149 P C -0.935 176.161 177.300 -0.340 0.000 1.221 149 P CA 0.063 62.906 63.100 -0.428 0.000 0.788 149 P CB 0.416 31.804 31.700 -0.520 0.000 0.904 150 E N 0.500 120.582 120.200 -0.197 0.000 2.316 150 E HA 0.187 4.345 4.350 -0.320 0.000 0.275 150 E C 0.047 176.516 176.600 -0.218 0.000 1.029 150 E CA -0.421 55.882 56.400 -0.162 0.000 0.871 150 E CB 0.527 30.142 29.700 -0.141 0.000 1.022 150 E HN 0.401 nan 8.360 nan 0.000 0.418 151 I N 2.424 122.837 120.570 -0.261 0.000 2.385 151 I HA 0.130 4.109 4.170 -0.320 0.000 0.294 151 I C -0.142 175.780 176.117 -0.325 0.000 0.988 151 I CA -0.581 60.533 61.300 -0.311 0.000 1.265 151 I CB 1.088 38.878 38.000 -0.351 0.000 1.388 151 I HN 0.315 nan 8.210 nan 0.000 0.480 152 D N 6.770 127.131 120.400 -0.064 0.000 2.383 152 D HA 0.001 4.450 4.640 -0.320 0.000 0.245 152 D C 0.591 177.030 176.300 0.231 0.000 1.263 152 D CA 0.082 54.115 54.000 0.054 0.000 0.936 152 D CB 0.279 41.145 40.800 0.110 0.000 1.053 152 D HN 0.493 nan 8.370 nan 0.000 0.507 153 Y N 2.485 122.862 120.300 0.127 0.000 2.556 153 Y HA -0.131 4.227 4.550 -0.320 0.000 0.290 153 Y C 2.049 178.028 175.900 0.132 0.000 1.149 153 Y CA 0.753 58.940 58.100 0.146 0.000 1.329 153 Y CB -0.173 38.355 38.460 0.114 0.000 0.975 153 Y HN 0.387 nan 8.280 nan 0.000 0.561 154 K N -0.645 119.905 120.400 0.249 0.000 2.186 154 K HA -0.060 4.068 4.320 -0.320 0.000 0.202 154 K C 1.343 178.017 176.600 0.123 0.000 1.052 154 K CA 1.060 57.440 56.287 0.154 0.000 0.965 154 K CB 0.168 32.729 32.500 0.103 0.000 0.746 154 K HN 0.134 nan 8.250 nan 0.000 0.457 155 D N -0.138 120.350 120.400 0.146 0.000 2.269 155 D HA 0.008 4.456 4.640 -0.320 0.000 0.220 155 D C -0.116 176.154 176.300 -0.050 0.000 0.962 155 D CA 0.732 54.746 54.000 0.024 0.000 0.884 155 D CB 0.144 40.946 40.800 0.003 0.000 1.023 155 D HN -0.036 nan 8.370 nan 0.000 0.484 156 F N 2.274 122.302 119.950 0.130 0.000 2.413 156 F HA 0.208 4.540 4.527 -0.326 0.000 0.359 156 F C 0.785 176.737 175.800 0.252 0.000 1.122 156 F CA -0.441 57.663 58.000 0.174 0.000 1.160 156 F CB 0.676 39.764 39.000 0.147 0.000 1.146 156 F HN -0.505 nan 8.300 nan 0.000 0.514 157 K N 4.099 124.656 120.400 0.261 0.000 2.172 157 K HA 0.332 4.460 4.320 -0.320 0.000 0.276 157 K C -0.667 175.983 176.600 0.082 0.000 1.013 157 K CA -1.038 55.343 56.287 0.156 0.000 0.913 157 K CB 1.991 34.525 32.500 0.057 0.000 1.055 157 K HN 0.431 nan 8.250 nan 0.000 0.461 158 L N 4.216 125.387 121.223 -0.086 0.000 2.418 158 L HA 0.151 4.300 4.340 -0.320 0.000 0.274 158 L C -0.415 176.307 176.870 -0.247 0.000 1.135 158 L CA 0.112 54.675 54.840 -0.462 0.000 0.870 158 L CB -0.119 41.644 42.059 -0.493 0.000 1.154 158 L HN 0.465 nan 8.230 nan 0.000 0.462 159 L N 4.670 125.757 121.223 -0.227 0.000 2.417 159 L HA 0.220 4.368 4.340 -0.320 0.000 0.268 159 L C 1.585 178.397 176.870 -0.098 0.000 1.158 159 L CA 0.100 54.881 54.840 -0.099 0.000 0.819 159 L CB 1.008 43.046 42.059 -0.035 0.000 1.112 159 L HN 0.827 nan 8.230 nan 0.000 0.458 160 T N -1.868 112.659 114.554 -0.046 0.000 3.014 160 T HA 0.010 4.168 4.350 -0.320 0.000 0.263 160 T C 0.436 175.139 174.700 0.005 0.000 1.078 160 T CA 0.280 62.359 62.100 -0.034 0.000 1.135 160 T CB 0.252 69.104 68.868 -0.027 0.000 0.895 160 T HN 0.692 nan 8.240 nan 0.000 0.480 161 E N -1.026 119.198 120.200 0.039 0.000 2.413 161 E HA 0.491 4.649 4.350 -0.320 0.000 0.277 161 E C -2.249 174.455 176.600 0.173 0.000 0.958 161 E CA -1.098 55.351 56.400 0.082 0.000 0.779 161 E CB 2.252 31.982 29.700 0.049 0.000 1.278 161 E HN 0.264 nan 8.360 nan 0.000 0.456 162 Y N 1.968 122.289 120.300 0.035 0.000 2.436 162 Y HA 0.297 4.863 4.550 0.026 0.000 0.327 162 Y C -2.493 173.458 175.900 0.086 0.000 1.138 162 Y CA -1.673 56.464 58.100 0.061 0.000 1.042 162 Y CB 1.928 40.436 38.460 0.081 0.000 1.302 162 Y HN 0.356 nan 8.280 nan 0.000 0.439 163 P HA 0.132 nan 4.420 nan 0.000 0.253 163 P C 0.605 177.938 177.300 0.055 0.000 1.170 163 P CA 2.083 65.100 63.100 -0.138 0.000 0.806 163 P CB 0.009 31.528 31.700 -0.303 0.000 0.775 164 G N 1.853 110.710 108.800 0.097 0.000 2.132 164 G HA2 -0.169 3.600 3.960 -0.320 0.000 0.228 164 G HA3 -0.169 3.600 3.960 -0.320 0.000 0.228 164 G C -0.183 174.827 174.900 0.182 0.000 1.000 164 G CA -0.295 44.881 45.100 0.126 0.000 0.693 164 G HN 0.532 nan 8.290 nan 0.000 0.515 165 V N 2.381 122.424 119.914 0.214 0.000 2.349 165 V HA 0.431 4.359 4.120 -0.320 0.000 0.284 165 V C -1.495 174.703 176.094 0.174 0.000 1.014 165 V CA -1.586 60.830 62.300 0.194 0.000 0.826 165 V CB 1.650 33.660 31.823 0.312 0.000 1.009 165 V HN 0.228 nan 8.190 nan 0.000 0.431 166 P HA 0.063 nan 4.420 nan 0.000 0.266 166 P C 0.447 177.856 177.300 0.181 0.000 1.186 166 P CA 0.168 63.369 63.100 0.168 0.000 0.767 166 P CB 1.014 32.837 31.700 0.205 0.000 0.820 167 A N 1.718 124.602 122.820 0.107 0.000 2.229 167 A HA 0.090 4.218 4.320 -0.320 0.000 0.211 167 A C 0.478 178.081 177.584 0.031 0.000 1.193 167 A CA 0.176 52.260 52.037 0.078 0.000 0.879 167 A CB -0.122 18.910 19.000 0.053 0.000 0.911 167 A HN 0.483 nan 8.150 nan 0.000 0.492 168 D N 0.051 120.458 120.400 0.013 0.000 2.358 168 D HA 0.270 4.718 4.640 -0.320 0.000 0.244 168 D C 0.262 176.509 176.300 -0.089 0.000 1.163 168 D CA -0.189 53.791 54.000 -0.033 0.000 0.945 168 D CB 0.551 41.331 40.800 -0.035 0.000 1.152 168 D HN 0.205 nan 8.370 nan 0.000 0.451 169 I N 1.666 122.166 120.570 -0.118 0.000 2.668 169 I HA -0.102 3.877 4.170 -0.320 0.000 0.285 169 I C 0.976 176.933 176.117 -0.267 0.000 1.168 169 I CA 0.218 61.404 61.300 -0.191 0.000 1.424 169 I CB 0.052 37.969 38.000 -0.139 0.000 1.377 169 I HN 0.031 nan 8.210 nan 0.000 0.560 170 Q N 6.162 125.663 119.800 -0.499 0.000 2.194 170 Q HA 0.582 4.730 4.340 -0.320 0.000 0.245 170 Q C -0.609 175.039 176.000 -0.586 0.000 0.993 170 Q CA -0.664 54.772 55.803 -0.611 0.000 0.930 170 Q CB 2.627 30.774 28.738 -0.985 0.000 1.238 170 Q HN 0.579 nan 8.270 nan 0.000 0.486 171 E N 0.185 120.147 120.200 -0.396 0.000 2.372 171 E HA 0.385 4.543 4.350 -0.320 0.000 0.279 171 E C -1.851 174.712 176.600 -0.062 0.000 0.946 171 E CA -0.218 56.070 56.400 -0.187 0.000 0.769 171 E CB 2.200 31.843 29.700 -0.096 0.000 1.230 171 E HN 0.619 nan 8.360 nan 0.000 0.442 172 E N 3.170 123.388 120.200 0.030 0.000 2.422 172 E HA 0.186 4.344 4.350 -0.320 0.000 0.289 172 E C -1.384 175.250 176.600 0.055 0.000 0.985 172 E CA -0.199 56.246 56.400 0.075 0.000 0.812 172 E CB 0.848 30.650 29.700 0.170 0.000 1.226 172 E HN 0.596 nan 8.360 nan 0.000 0.419 173 D N 3.033 123.455 120.400 0.037 0.000 2.751 173 D HA -0.209 4.239 4.640 -0.320 0.000 0.233 173 D C 0.800 177.101 176.300 0.001 0.000 1.149 173 D CA 1.988 56.003 54.000 0.025 0.000 0.682 173 D CB -1.101 39.721 40.800 0.037 0.000 1.068 173 D HN 1.043 nan 8.370 nan 0.000 0.429 174 G N -1.500 107.295 108.800 -0.010 0.000 2.184 174 G HA2 -0.296 3.472 3.960 -0.320 0.000 0.264 174 G HA3 -0.296 3.472 3.960 -0.320 0.000 0.264 174 G C 0.272 175.121 174.900 -0.085 0.000 0.975 174 G CA 0.288 45.370 45.100 -0.030 0.000 0.642 174 G HN 0.490 nan 8.290 nan 0.000 0.536 175 I N 0.721 121.227 120.570 -0.107 0.000 2.493 175 I HA 0.429 4.407 4.170 -0.320 0.000 0.298 175 I C 0.465 176.591 176.117 0.015 0.000 0.998 175 I CA -0.667 60.468 61.300 -0.275 0.000 1.137 175 I CB 1.530 39.405 38.000 -0.209 0.000 1.310 175 I HN 0.253 nan 8.210 nan 0.000 0.445 176 Q N 5.212 125.160 119.800 0.247 0.000 2.248 176 Q HA 0.678 4.826 4.340 -0.320 0.000 0.263 176 Q C -1.497 174.596 176.000 0.155 0.000 1.007 176 Q CA -0.721 55.133 55.803 0.086 0.000 0.877 176 Q CB 2.695 31.453 28.738 0.034 0.000 1.315 176 Q HN 0.579 nan 8.270 nan 0.000 0.454 177 Y N -2.159 118.065 120.300 -0.127 0.000 2.670 177 Y HA 0.665 5.021 4.550 -0.325 0.000 0.334 177 Y C -1.752 173.959 175.900 -0.315 0.000 1.185 177 Y CA -1.505 56.459 58.100 -0.228 0.000 1.053 177 Y CB 1.265 39.528 38.460 -0.329 0.000 1.298 177 Y HN 0.576 nan 8.280 nan 0.000 0.459 178 K N 0.631 120.936 120.400 -0.159 0.000 2.469 178 K HA 0.706 4.834 4.320 -0.320 0.000 0.254 178 K C -2.097 174.366 176.600 -0.229 0.000 0.939 178 K CA -0.684 55.460 56.287 -0.237 0.000 0.812 178 K CB 2.268 34.701 32.500 -0.113 0.000 1.301 178 K HN 0.434 nan 8.250 nan 0.000 0.433 179 F N 1.303 121.277 119.950 0.041 0.000 2.404 179 F HA 0.397 4.746 4.527 -0.297 0.000 0.339 179 F C 0.023 175.846 175.800 0.037 0.000 1.105 179 F CA -0.317 57.708 58.000 0.041 0.000 1.087 179 F CB 1.562 40.561 39.000 -0.002 0.000 1.143 179 F HN 0.521 nan 8.300 nan 0.000 0.491 180 E N 1.526 121.881 120.200 0.260 0.000 2.340 180 E HA 0.680 4.838 4.350 -0.320 0.000 0.273 180 E C -1.641 174.977 176.600 0.030 0.000 0.891 180 E CA -0.994 55.450 56.400 0.073 0.000 0.757 180 E CB 3.098 32.822 29.700 0.040 0.000 1.231 180 E HN 0.259 nan 8.360 nan 0.000 0.439 181 V N 2.414 122.210 119.914 -0.196 0.000 2.525 181 V HA 0.385 4.313 4.120 -0.320 0.000 0.299 181 V C -1.358 174.547 176.094 -0.315 0.000 1.034 181 V CA -0.901 61.196 62.300 -0.339 0.000 0.863 181 V CB 0.498 31.970 31.823 -0.585 0.000 0.999 181 V HN 0.575 nan 8.190 nan 0.000 0.423 182 Y N 2.304 122.515 120.300 -0.148 0.000 2.487 182 Y HA 0.724 5.082 4.550 -0.319 0.000 0.337 182 Y C 0.207 176.146 175.900 0.065 0.000 1.076 182 Y CA -0.715 57.403 58.100 0.030 0.000 1.115 182 Y CB 1.881 40.430 38.460 0.149 0.000 1.235 182 Y HN 0.618 nan 8.280 nan 0.000 0.468 183 Q N 2.566 122.505 119.800 0.232 0.000 2.285 183 Q HA 0.367 4.515 4.340 -0.320 0.000 0.269 183 Q C -1.605 174.356 176.000 -0.066 0.000 1.030 183 Q CA -1.032 54.824 55.803 0.089 0.000 0.788 183 Q CB 1.788 30.545 28.738 0.032 0.000 1.266 183 Q HN 0.701 nan 8.270 nan 0.000 0.438 184 K N 2.081 122.329 120.400 -0.254 0.000 2.274 184 K HA 0.525 4.653 4.320 -0.320 0.000 0.262 184 K C -1.372 175.108 176.600 -0.199 0.000 0.961 184 K CA -0.388 55.606 56.287 -0.488 0.000 0.833 184 K CB 1.660 33.502 32.500 -1.096 0.000 1.102 184 K HN 0.494 nan 8.250 nan 0.000 0.436 185 S N 2.943 118.554 115.700 -0.148 0.000 2.498 185 S HA 0.415 4.693 4.470 -0.320 0.000 0.317 185 S C -0.571 173.991 174.600 -0.063 0.000 1.090 185 S CA -0.784 57.373 58.200 -0.072 0.000 1.089 185 S CB 1.304 64.480 63.200 -0.040 0.000 0.997 185 S HN 0.442 nan 8.310 nan 0.000 0.470 186 V N 0.000 119.889 119.914 -0.041 0.000 2.409 186 V HA 0.000 3.928 4.120 -0.320 0.000 0.244 186 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 186 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556