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 1zq5_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEVPRSKA LEVTKLAIEA GFRHIDSAHL DATA SEQUENCE YNNEEQVGLA IRSKIADGSV KREDIFYTSK LWSTFHRPEL VRPALENSLK DATA SEQUENCE KAQLDYVDLY LIHSPMSLKP GEELSPXXXN GKVIFDIVDL CTTWEAMEKC DATA SEQUENCE KDAGLAKSIG VSNFNRRQLE MILNKPGLKY KPVCNQVECH PYFNRSKLLD DATA SEQUENCE FCKSKDIVLV AYSALGSQRD KRWVDPNSPV LLEDPVLCAL AKKHKRTPAL DATA SEQUENCE IALRYQLQRG VVVLAKSYNE QRIRQNVQVF EFQLTAEDMK AIDGLDRNLH DATA SEQUENCE YFNSDSFASH PNYPYSD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.880 176.000 -0.201 0.000 1.003 5 Q CA 0.000 55.709 55.803 -0.156 0.000 1.022 5 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 6 Q N 1.512 121.125 119.800 -0.311 0.000 2.289 6 Q HA 0.277 4.616 4.340 -0.001 0.000 0.273 6 Q C -0.158 175.826 176.000 -0.027 0.000 1.029 6 Q CA 0.432 56.135 55.803 -0.168 0.000 0.896 6 Q CB 0.386 29.005 28.738 -0.199 0.000 1.182 6 Q HN 0.625 nan 8.270 nan 0.000 0.385 7 C N 1.145 120.452 119.300 0.012 0.000 2.971 7 C HA 0.926 5.386 4.460 -0.001 0.000 0.310 7 C C -0.540 174.517 174.990 0.113 0.000 1.285 7 C CA -1.175 57.887 59.018 0.072 0.000 1.593 7 C CB 1.001 28.802 27.740 0.101 0.000 2.076 7 C HN 0.677 nan 8.230 nan 0.000 0.472 8 V N 1.169 121.151 119.914 0.112 0.000 2.715 8 V HA 0.563 4.682 4.120 -0.001 0.000 0.310 8 V C -0.272 175.876 176.094 0.091 0.000 1.054 8 V CA -0.414 61.942 62.300 0.094 0.000 0.928 8 V CB 1.760 33.598 31.823 0.026 0.000 1.007 8 V HN 1.047 nan 8.190 nan 0.000 0.437 9 K N 5.552 125.960 120.400 0.014 0.000 2.297 9 K HA 0.474 4.793 4.320 -0.001 0.000 0.286 9 K C -0.633 175.835 176.600 -0.221 0.000 1.053 9 K CA -0.423 55.679 56.287 -0.308 0.000 0.940 9 K CB 0.628 32.931 32.500 -0.329 0.000 1.019 9 K HN 0.676 nan 8.250 nan 0.000 0.475 10 L N 3.198 124.275 121.223 -0.244 0.000 2.456 10 L HA 0.111 4.450 4.340 -0.001 0.000 0.257 10 L C 1.479 178.271 176.870 -0.130 0.000 1.162 10 L CA -0.613 54.155 54.840 -0.120 0.000 0.808 10 L CB 0.527 42.569 42.059 -0.029 0.000 1.136 10 L HN 0.789 nan 8.230 nan 0.000 0.466 11 N N -0.182 118.477 118.700 -0.067 0.000 2.609 11 N HA -0.174 4.566 4.740 -0.001 0.000 0.190 11 N C 0.543 176.029 175.510 -0.041 0.000 1.157 11 N CA 0.810 53.828 53.050 -0.054 0.000 0.918 11 N CB -0.362 38.108 38.487 -0.029 0.000 0.978 11 N HN 0.668 nan 8.380 nan 0.000 0.448 12 D N -2.482 117.888 120.400 -0.051 0.000 2.395 12 D HA 0.215 4.854 4.640 -0.001 0.000 0.213 12 D C 1.211 177.386 176.300 -0.209 0.000 1.110 12 D CA 0.119 54.080 54.000 -0.065 0.000 0.835 12 D CB -0.273 40.515 40.800 -0.021 0.000 0.965 12 D HN 0.256 nan 8.370 nan 0.000 0.505 13 G N -0.098 108.543 108.800 -0.264 0.000 2.195 13 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 13 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 13 G C 0.237 174.804 174.900 -0.554 0.000 0.984 13 G CA -0.007 44.857 45.100 -0.393 0.000 0.633 13 G HN 0.507 nan 8.290 nan 0.000 0.525 14 H N -0.676 118.243 119.070 -0.252 0.000 2.544 14 H HA 0.645 5.200 4.556 -0.001 0.000 0.365 14 H C -0.203 174.924 175.328 -0.335 0.000 1.268 14 H CA 0.030 55.991 56.048 -0.145 0.000 1.400 14 H CB 0.558 30.336 29.762 0.028 0.000 1.538 14 H HN 0.126 nan 8.280 nan 0.000 0.597 15 F N 0.626 120.727 119.950 0.252 0.000 2.520 15 F HA 0.324 4.849 4.527 -0.003 0.000 0.322 15 F C 0.418 176.246 175.800 0.047 0.000 1.103 15 F CA -0.650 57.420 58.000 0.117 0.000 0.926 15 F CB 1.638 40.687 39.000 0.081 0.000 1.154 15 F HN 0.169 nan 8.300 nan 0.000 0.453 16 M N 5.709 125.300 119.600 -0.015 0.000 2.190 16 M HA 0.519 4.999 4.480 -0.001 0.000 0.312 16 M C -2.877 173.268 176.300 -0.257 0.000 0.990 16 M CA -2.022 52.943 55.300 -0.557 0.000 0.927 16 M CB 2.070 34.287 32.600 -0.639 0.000 1.571 16 M HN 0.173 nan 8.290 nan 0.000 0.427 17 P HA -0.020 nan 4.420 nan 0.000 0.268 17 P C 0.724 178.118 177.300 0.157 0.000 1.204 17 P CA -0.281 62.844 63.100 0.042 0.000 0.768 17 P CB 0.530 32.315 31.700 0.142 0.000 0.842 18 V N 1.441 121.459 119.914 0.173 0.000 3.217 18 V HA 0.059 4.178 4.120 -0.001 0.000 0.264 18 V C 0.590 176.790 176.094 0.178 0.000 1.135 18 V CA 0.906 63.309 62.300 0.171 0.000 1.142 18 V CB -0.784 31.135 31.823 0.161 0.000 0.754 18 V HN 0.275 nan 8.190 nan 0.000 0.484 19 L N 1.939 123.311 121.223 0.248 0.000 2.313 19 L HA 0.933 5.273 4.340 -0.001 0.000 0.283 19 L C 0.118 177.115 176.870 0.213 0.000 1.013 19 L CA 0.031 54.981 54.840 0.184 0.000 0.816 19 L CB 1.071 43.231 42.059 0.167 0.000 1.236 19 L HN 0.198 nan 8.230 nan 0.000 0.419 20 G N 3.197 112.045 108.800 0.080 0.000 2.481 20 G HA2 0.456 4.415 3.960 -0.001 0.000 0.315 20 G HA3 0.456 4.415 3.960 -0.001 0.000 0.315 20 G C -1.765 173.281 174.900 0.244 0.000 1.231 20 G CA -0.529 44.521 45.100 -0.083 0.000 0.968 20 G HN 0.461 nan 8.290 nan 0.000 0.482 21 F N 1.983 121.949 119.950 0.026 0.000 2.411 21 F HA 0.623 5.148 4.527 -0.002 0.000 0.355 21 F C 0.650 176.398 175.800 -0.086 0.000 1.117 21 F CA -1.086 56.735 58.000 -0.298 0.000 1.139 21 F CB 1.248 39.919 39.000 -0.547 0.000 1.120 21 F HN 0.514 nan 8.300 nan 0.000 0.493 22 G N 3.075 111.473 108.800 -0.670 0.000 2.353 22 G HA2 0.372 4.331 3.960 -0.001 0.000 0.284 22 G HA3 0.372 4.331 3.960 -0.001 0.000 0.284 22 G C 0.496 174.974 174.900 -0.704 0.000 1.172 22 G CA 0.044 44.863 45.100 -0.468 0.000 0.854 22 G HN 0.848 nan 8.290 nan 0.000 0.485 23 T N -0.364 114.031 114.554 -0.264 0.000 3.054 23 T HA 0.114 4.463 4.350 -0.001 0.000 0.255 23 T C 0.485 175.182 174.700 -0.006 0.000 1.035 23 T CA -0.336 61.729 62.100 -0.058 0.000 0.941 23 T CB -0.237 68.740 68.868 0.182 0.000 1.026 23 T HN 0.366 nan 8.240 nan 0.000 0.533 24 Y N 2.791 122.845 120.300 -0.411 0.000 2.526 24 Y HA 0.486 5.036 4.550 -0.001 0.000 0.330 24 Y C 0.018 175.655 175.900 -0.439 0.000 1.156 24 Y CA -0.912 56.802 58.100 -0.643 0.000 1.419 24 Y CB 0.099 37.933 38.460 -1.044 0.000 1.250 24 Y HN 0.398 nan 8.280 nan 0.000 0.540 25 A N 8.605 130.715 122.820 -1.183 0.000 2.435 25 A HA 0.683 5.002 4.320 -0.001 0.000 0.304 25 A C -2.796 174.046 177.584 -1.238 0.000 1.064 25 A CA -1.974 49.404 52.037 -1.100 0.000 0.727 25 A CB 1.211 19.633 19.000 -0.963 0.000 1.284 25 A HN 0.587 nan 8.150 nan 0.000 0.415 26 P HA 0.208 nan 4.420 nan 0.000 0.272 26 P C -2.162 175.004 177.300 -0.223 0.000 1.240 26 P CA -1.011 61.894 63.100 -0.326 0.000 0.791 26 P CB 0.111 31.771 31.700 -0.067 0.000 0.978 27 P HA -0.151 nan 4.420 nan 0.000 0.221 27 P C 1.042 178.315 177.300 -0.045 0.000 1.145 27 P CA 1.490 64.566 63.100 -0.040 0.000 0.795 27 P CB -0.059 31.653 31.700 0.019 0.000 0.775 28 E N -1.116 119.053 120.200 -0.052 0.000 2.274 28 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 28 E C 0.428 176.999 176.600 -0.048 0.000 0.996 28 E CA 0.327 56.702 56.400 -0.042 0.000 0.840 28 E CB -0.528 29.148 29.700 -0.040 0.000 0.772 28 E HN 0.068 nan 8.360 nan 0.000 0.491 29 V N 3.190 123.056 119.914 -0.079 0.000 2.508 29 V HA 0.113 4.232 4.120 -0.001 0.000 0.281 29 V C -2.129 173.953 176.094 -0.020 0.000 1.041 29 V CA -1.731 60.532 62.300 -0.061 0.000 1.016 29 V CB 0.699 32.443 31.823 -0.131 0.000 0.984 29 V HN 0.031 nan 8.190 nan 0.000 0.478 30 P HA 0.121 nan 4.420 nan 0.000 0.265 30 P C 0.709 178.033 177.300 0.039 0.000 1.193 30 P CA -0.215 62.898 63.100 0.021 0.000 0.765 30 P CB 0.457 32.172 31.700 0.025 0.000 0.823 31 R N 1.850 122.368 120.500 0.030 0.000 2.127 31 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 31 R C 2.000 178.329 176.300 0.049 0.000 1.134 31 R CA 1.893 58.018 56.100 0.041 0.000 0.975 31 R CB -1.578 28.740 30.300 0.030 0.000 0.865 31 R HN 0.638 nan 8.270 nan 0.000 0.447 32 S N 0.727 116.448 115.700 0.035 0.000 2.442 32 S HA -0.136 4.333 4.470 -0.001 0.000 0.236 32 S C 1.883 176.496 174.600 0.022 0.000 1.007 32 S CA 1.162 59.377 58.200 0.024 0.000 0.965 32 S CB -0.048 63.161 63.200 0.016 0.000 0.773 32 S HN 0.075 nan 8.310 nan 0.000 0.504 33 K N 2.308 122.738 120.400 0.050 0.000 2.097 33 K HA 0.198 4.517 4.320 -0.001 0.000 0.206 33 K C 2.148 178.704 176.600 -0.073 0.000 1.049 33 K CA 1.218 57.528 56.287 0.038 0.000 0.933 33 K CB -1.046 31.555 32.500 0.169 0.000 0.717 33 K HN 0.427 nan 8.250 nan 0.000 0.442 34 A N 0.537 123.364 122.820 0.013 0.000 1.940 34 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 34 A C 2.052 179.606 177.584 -0.051 0.000 1.176 34 A CA 1.629 53.644 52.037 -0.038 0.000 0.631 34 A CB -0.672 18.400 19.000 0.120 0.000 0.814 34 A HN 0.366 nan 8.150 nan 0.000 0.446 35 L N 0.121 121.329 121.223 -0.024 0.000 1.994 35 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 35 L C 2.296 179.130 176.870 -0.061 0.000 1.071 35 L CA 2.814 57.638 54.840 -0.027 0.000 0.745 35 L CB -0.758 41.293 42.059 -0.014 0.000 0.892 35 L HN 0.597 nan 8.230 nan 0.000 0.431 36 E N -0.657 119.498 120.200 -0.074 0.000 2.058 36 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 36 E C 2.080 178.600 176.600 -0.133 0.000 0.997 36 E CA 2.301 58.650 56.400 -0.085 0.000 0.801 36 E CB -0.171 29.489 29.700 -0.066 0.000 0.746 36 E HN 0.526 nan 8.360 nan 0.000 0.450 37 V N -1.475 118.312 119.914 -0.211 0.000 2.719 37 V HA -0.085 4.034 4.120 -0.001 0.000 0.252 37 V C 2.112 178.022 176.094 -0.305 0.000 1.065 37 V CA 1.809 63.948 62.300 -0.267 0.000 1.086 37 V CB -0.662 30.889 31.823 -0.454 0.000 0.700 37 V HN 0.137 nan 8.190 nan 0.000 0.467 38 T N 0.313 114.756 114.554 -0.186 0.000 2.821 38 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 38 T C 1.876 176.452 174.700 -0.207 0.000 1.046 38 T CA 1.924 63.916 62.100 -0.180 0.000 1.139 38 T CB -0.267 68.622 68.868 0.036 0.000 0.871 38 T HN 0.551 nan 8.240 nan 0.000 0.454 39 K N 0.820 121.139 120.400 -0.136 0.000 2.057 39 K HA 0.018 4.337 4.320 -0.001 0.000 0.207 39 K C 2.240 178.767 176.600 -0.123 0.000 1.049 39 K CA 1.039 57.265 56.287 -0.102 0.000 0.931 39 K CB -0.399 32.060 32.500 -0.069 0.000 0.714 39 K HN 0.293 nan 8.250 nan 0.000 0.440 40 L N 0.511 121.640 121.223 -0.157 0.000 2.083 40 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 40 L C 2.604 179.371 176.870 -0.171 0.000 1.083 40 L CA 1.108 55.866 54.840 -0.136 0.000 0.752 40 L CB -0.591 41.394 42.059 -0.124 0.000 0.899 40 L HN 0.218 nan 8.230 nan 0.000 0.433 41 A N 0.373 122.953 122.820 -0.401 0.000 1.877 41 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 41 A C 2.209 179.764 177.584 -0.048 0.000 1.186 41 A CA 1.576 53.325 52.037 -0.480 0.000 0.620 41 A CB -0.660 17.367 19.000 -1.621 0.000 0.822 41 A HN 0.345 nan 8.150 nan 0.000 0.443 42 I N -0.423 120.096 120.570 -0.086 0.000 2.226 42 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 42 I C 2.459 178.595 176.117 0.031 0.000 1.100 42 I CA 1.649 62.964 61.300 0.025 0.000 1.374 42 I CB -0.458 37.546 38.000 0.006 0.000 1.057 42 I HN 0.426 nan 8.210 nan 0.000 0.413 43 E N 0.861 121.061 120.200 -0.001 0.000 2.110 43 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 43 E C 2.235 178.851 176.600 0.027 0.000 0.988 43 E CA 1.293 57.696 56.400 0.006 0.000 0.804 43 E CB -0.187 29.507 29.700 -0.010 0.000 0.745 43 E HN 0.530 nan 8.360 nan 0.000 0.458 44 A N -0.144 122.710 122.820 0.056 0.000 2.119 44 A HA 0.156 4.476 4.320 -0.001 0.000 0.216 44 A C 1.831 179.441 177.584 0.043 0.000 1.152 44 A CA 1.197 53.280 52.037 0.076 0.000 0.708 44 A CB -0.042 19.050 19.000 0.153 0.000 0.805 44 A HN 0.380 nan 8.150 nan 0.000 0.460 45 G N -2.762 106.072 108.800 0.057 0.000 2.227 45 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.168 45 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.168 45 G C -0.019 174.886 174.900 0.007 0.000 1.006 45 G CA -0.303 44.797 45.100 0.001 0.000 0.684 45 G HN 0.232 nan 8.290 nan 0.000 0.489 46 F N 1.184 121.162 119.950 0.046 0.000 2.529 46 F HA 0.566 5.092 4.527 -0.001 0.000 0.365 46 F C 1.757 177.623 175.800 0.111 0.000 1.102 46 F CA 0.052 58.110 58.000 0.098 0.000 1.271 46 F CB 0.880 39.921 39.000 0.068 0.000 1.120 46 F HN -0.113 nan 8.300 nan 0.000 0.579 47 R N 0.504 121.218 120.500 0.356 0.000 2.412 47 R HA 0.039 4.378 4.340 -0.001 0.000 0.212 47 R C -0.118 176.431 176.300 0.415 0.000 0.878 47 R CA -0.039 56.240 56.100 0.300 0.000 1.022 47 R CB -0.255 30.167 30.300 0.205 0.000 1.265 47 R HN 0.678 nan 8.270 nan 0.000 0.620 48 H N 1.659 120.940 119.070 0.351 0.000 2.668 48 H HA 0.293 4.848 4.556 -0.002 0.000 0.303 48 H C -0.642 174.933 175.328 0.412 0.000 1.074 48 H CA -0.301 55.980 56.048 0.388 0.000 1.406 48 H CB 0.545 30.458 29.762 0.251 0.000 1.442 48 H HN -0.166 nan 8.280 nan 0.000 0.482 49 I N 5.075 126.052 120.570 0.679 0.000 2.447 49 I HA 0.096 4.266 4.170 -0.001 0.000 0.287 49 I C -0.508 175.846 176.117 0.396 0.000 1.023 49 I CA -0.605 61.001 61.300 0.510 0.000 1.083 49 I CB 1.426 39.723 38.000 0.496 0.000 1.245 49 I HN 0.738 nan 8.210 nan 0.000 0.434 50 D N 4.037 124.599 120.400 0.269 0.000 2.349 50 D HA 0.497 5.136 4.640 -0.001 0.000 0.232 50 D C -0.375 176.028 176.300 0.171 0.000 1.071 50 D CA 0.139 54.239 54.000 0.165 0.000 0.832 50 D CB 1.284 42.171 40.800 0.146 0.000 1.086 50 D HN 0.529 nan 8.370 nan 0.000 0.504 51 S N 2.434 118.145 115.700 0.018 0.000 2.874 51 S HA 0.982 5.451 4.470 -0.001 0.000 0.318 51 S C -1.549 172.847 174.600 -0.340 0.000 1.109 51 S CA -0.145 58.105 58.200 0.084 0.000 0.878 51 S CB 1.197 64.503 63.200 0.176 0.000 1.307 51 S HN 0.748 nan 8.310 nan 0.000 0.592 52 A N -0.177 122.331 122.820 -0.519 0.000 2.569 52 A HA 0.490 4.809 4.320 -0.001 0.000 0.292 52 A C -0.139 177.289 177.584 -0.259 0.000 1.032 52 A CA 0.011 51.697 52.037 -0.586 0.000 0.669 52 A CB -0.213 18.055 19.000 -1.219 0.000 1.290 52 A HN 1.098 nan 8.150 nan 0.000 0.422 53 H N 0.846 119.866 119.070 -0.084 0.000 2.352 53 H HA -0.143 4.412 4.556 -0.002 0.000 0.299 53 H C 1.561 176.862 175.328 -0.045 0.000 1.097 53 H CA 2.855 58.914 56.048 0.018 0.000 1.311 53 H CB 0.099 29.947 29.762 0.143 0.000 1.377 53 H HN 0.598 nan 8.280 nan 0.000 0.504 54 L N -0.182 120.931 121.223 -0.184 0.000 2.187 54 L HA -0.203 4.136 4.340 -0.001 0.000 0.213 54 L C 1.207 178.074 176.870 -0.005 0.000 1.100 54 L CA 1.443 56.053 54.840 -0.385 0.000 0.765 54 L CB -0.728 40.964 42.059 -0.611 0.000 0.904 54 L HN 0.357 nan 8.230 nan 0.000 0.437 55 Y N -0.810 119.488 120.300 -0.003 0.000 2.561 55 Y HA 0.104 4.653 4.550 -0.002 0.000 0.291 55 Y C 1.544 177.464 175.900 0.033 0.000 1.141 55 Y CA -0.152 58.035 58.100 0.145 0.000 1.303 55 Y CB -1.334 37.256 38.460 0.216 0.000 1.015 55 Y HN 0.389 nan 8.280 nan 0.000 0.547 56 N N 1.730 120.477 118.700 0.079 0.000 2.714 56 N HA -0.254 4.486 4.740 -0.001 0.000 0.252 56 N C -0.247 175.306 175.510 0.073 0.000 1.014 56 N CA 1.009 54.070 53.050 0.018 0.000 0.735 56 N CB -1.327 37.161 38.487 0.002 0.000 0.924 56 N HN 0.628 nan 8.380 nan 0.000 0.540 57 N N -1.942 116.832 118.700 0.124 0.000 2.036 57 N HA 0.097 4.836 4.740 -0.001 0.000 0.228 57 N C 0.678 176.276 175.510 0.146 0.000 1.368 57 N CA 0.198 53.331 53.050 0.139 0.000 0.846 57 N CB -0.058 38.539 38.487 0.183 0.000 1.145 57 N HN 0.363 nan 8.380 nan 0.000 0.502 58 E N 0.924 121.207 120.200 0.139 0.000 2.110 58 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 58 E C 1.345 177.997 176.600 0.086 0.000 0.988 58 E CA 1.576 58.071 56.400 0.158 0.000 0.804 58 E CB 0.100 29.897 29.700 0.162 0.000 0.745 58 E HN 0.508 nan 8.360 nan 0.000 0.458 59 E N 1.182 121.417 120.200 0.058 0.000 2.110 59 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 59 E C 1.789 178.400 176.600 0.018 0.000 0.988 59 E CA 1.240 57.654 56.400 0.024 0.000 0.804 59 E CB -0.328 29.385 29.700 0.022 0.000 0.745 59 E HN 0.245 nan 8.360 nan 0.000 0.458 60 Q N 0.734 120.559 119.800 0.041 0.000 2.096 60 Q HA 0.035 4.374 4.340 -0.001 0.000 0.197 60 Q C 2.483 178.506 176.000 0.039 0.000 0.964 60 Q CA 1.314 57.138 55.803 0.036 0.000 0.838 60 Q CB -0.214 28.555 28.738 0.051 0.000 0.906 60 Q HN 0.172 nan 8.270 nan 0.000 0.444 61 V N 0.153 120.116 119.914 0.082 0.000 2.358 61 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 61 V C 2.105 178.205 176.094 0.010 0.000 1.047 61 V CA 1.964 64.329 62.300 0.109 0.000 1.035 61 V CB -1.240 30.730 31.823 0.244 0.000 0.658 61 V HN 0.546 nan 8.190 nan 0.000 0.452 62 G N -0.108 108.658 108.800 -0.056 0.000 2.440 62 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 62 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 62 G C 1.580 176.411 174.900 -0.115 0.000 1.154 62 G CA 1.153 46.148 45.100 -0.175 0.000 0.767 62 G HN 0.434 nan 8.290 nan 0.000 0.552 63 L N 1.407 122.593 121.223 -0.061 0.000 2.083 63 L HA 0.144 4.483 4.340 -0.001 0.000 0.209 63 L C 3.041 179.884 176.870 -0.044 0.000 1.083 63 L CA 2.036 56.847 54.840 -0.048 0.000 0.752 63 L CB -0.759 41.283 42.059 -0.028 0.000 0.899 63 L HN 0.242 nan 8.230 nan 0.000 0.433 64 A N -0.275 122.525 122.820 -0.033 0.000 1.877 64 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 64 A C 2.279 179.841 177.584 -0.037 0.000 1.186 64 A CA 2.126 54.145 52.037 -0.030 0.000 0.620 64 A CB -0.847 18.143 19.000 -0.018 0.000 0.822 64 A HN 0.497 nan 8.150 nan 0.000 0.443 65 I N -0.888 119.653 120.570 -0.050 0.000 2.179 65 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 65 I C 2.766 178.843 176.117 -0.067 0.000 1.088 65 I CA 1.544 62.807 61.300 -0.060 0.000 1.357 65 I CB -0.323 37.607 38.000 -0.116 0.000 1.051 65 I HN 0.282 nan 8.210 nan 0.000 0.409 66 R N 0.118 120.568 120.500 -0.083 0.000 2.115 66 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 66 R C 2.450 178.721 176.300 -0.048 0.000 1.111 66 R CA 1.380 57.437 56.100 -0.072 0.000 0.976 66 R CB -0.307 29.945 30.300 -0.080 0.000 0.870 66 R HN 0.276 nan 8.270 nan 0.000 0.445 67 S N 0.735 116.410 115.700 -0.042 0.000 2.383 67 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 67 S C 1.603 176.187 174.600 -0.026 0.000 1.026 67 S CA 1.066 59.247 58.200 -0.031 0.000 0.981 67 S CB 0.045 63.227 63.200 -0.030 0.000 0.818 67 S HN 0.171 nan 8.310 nan 0.000 0.472 68 K N 1.103 121.488 120.400 -0.026 0.000 2.296 68 K HA 0.231 4.550 4.320 -0.001 0.000 0.200 68 K C 1.722 178.313 176.600 -0.015 0.000 1.048 68 K CA 0.467 56.744 56.287 -0.018 0.000 0.966 68 K CB -0.383 32.109 32.500 -0.013 0.000 0.754 68 K HN 0.419 nan 8.250 nan 0.000 0.466 69 I N 0.592 121.149 120.570 -0.022 0.000 2.333 69 I HA -0.163 4.007 4.170 -0.001 0.000 0.246 69 I C 2.298 178.404 176.117 -0.018 0.000 1.106 69 I CA 0.827 62.115 61.300 -0.020 0.000 1.411 69 I CB -0.295 37.687 38.000 -0.031 0.000 1.082 69 I HN -0.021 nan 8.210 nan 0.000 0.420 70 A N 1.328 124.135 122.820 -0.022 0.000 1.933 70 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 70 A C 1.781 179.356 177.584 -0.014 0.000 1.175 70 A CA 2.154 54.180 52.037 -0.019 0.000 0.628 70 A CB -0.654 18.333 19.000 -0.022 0.000 0.814 70 A HN 0.587 nan 8.150 nan 0.000 0.444 71 D N -2.268 118.124 120.400 -0.014 0.000 2.340 71 D HA 0.286 4.925 4.640 -0.001 0.000 0.220 71 D C 1.119 177.414 176.300 -0.009 0.000 1.039 71 D CA 0.911 54.904 54.000 -0.011 0.000 0.866 71 D CB -0.527 40.266 40.800 -0.012 0.000 0.913 71 D HN 0.795 nan 8.370 nan 0.000 0.523 72 G N -0.433 108.362 108.800 -0.008 0.000 2.157 72 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.248 72 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.248 72 G C 1.297 176.196 174.900 -0.003 0.000 0.979 72 G CA 0.495 45.592 45.100 -0.005 0.000 0.650 72 G HN 0.341 nan 8.290 nan 0.000 0.529 73 S N -1.182 114.516 115.700 -0.003 0.000 2.368 73 S HA 0.272 4.741 4.470 -0.001 0.000 0.224 73 S C 1.211 175.814 174.600 0.005 0.000 1.029 73 S CA 1.516 59.716 58.200 -0.000 0.000 0.988 73 S CB -0.027 63.172 63.200 -0.001 0.000 0.838 73 S HN 1.753 nan 8.310 nan 0.000 0.462 74 V N -1.500 118.417 119.914 0.006 0.000 3.130 74 V HA 0.644 4.763 4.120 -0.001 0.000 0.310 74 V C -1.249 174.852 176.094 0.011 0.000 1.158 74 V CA -1.404 60.904 62.300 0.014 0.000 1.029 74 V CB 2.030 33.868 31.823 0.026 0.000 1.057 74 V HN -0.025 nan 8.190 nan 0.000 0.436 75 K N 0.269 120.680 120.400 0.018 0.000 2.139 75 K HA 0.559 4.878 4.320 -0.001 0.000 0.243 75 K C 0.692 177.307 176.600 0.026 0.000 0.983 75 K CA -0.941 55.357 56.287 0.018 0.000 0.890 75 K CB 1.729 34.243 32.500 0.023 0.000 1.090 75 K HN 0.724 nan 8.250 nan 0.000 0.445 76 R N 2.095 122.606 120.500 0.018 0.000 2.103 76 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 76 R C 1.632 177.974 176.300 0.071 0.000 1.142 76 R CA 2.345 58.452 56.100 0.012 0.000 0.960 76 R CB -0.300 29.995 30.300 -0.008 0.000 0.858 76 R HN 0.830 nan 8.270 nan 0.000 0.439 77 E N -0.800 119.458 120.200 0.097 0.000 2.338 77 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 77 E C 0.539 177.210 176.600 0.117 0.000 1.007 77 E CA 1.325 57.800 56.400 0.126 0.000 0.849 77 E CB -0.137 29.622 29.700 0.099 0.000 0.774 77 E HN 0.361 nan 8.360 nan 0.000 0.506 78 D N 0.599 121.054 120.400 0.092 0.000 2.323 78 D HA 0.048 4.688 4.640 -0.001 0.000 0.209 78 D C 0.468 176.850 176.300 0.135 0.000 0.973 78 D CA 0.426 54.482 54.000 0.094 0.000 0.874 78 D CB 0.338 41.176 40.800 0.063 0.000 0.930 78 D HN 0.215 nan 8.370 nan 0.000 0.521 79 I N 0.779 121.433 120.570 0.140 0.000 2.392 79 I HA 0.204 4.374 4.170 -0.001 0.000 0.295 79 I C -0.351 175.909 176.117 0.237 0.000 0.985 79 I CA -0.769 60.640 61.300 0.181 0.000 1.221 79 I CB 0.979 39.049 38.000 0.116 0.000 1.366 79 I HN -0.214 nan 8.210 nan 0.000 0.467 80 F N 7.946 127.984 119.950 0.146 0.000 2.325 80 F HA 0.326 4.853 4.527 -0.000 0.000 0.369 80 F C -0.843 175.052 175.800 0.159 0.000 1.095 80 F CA -0.655 57.404 58.000 0.098 0.000 1.082 80 F CB 0.630 39.617 39.000 -0.022 0.000 1.289 80 F HN 0.376 nan 8.300 nan 0.000 0.462 81 Y N 5.027 125.239 120.300 -0.147 0.000 2.331 81 Y HA 0.511 5.060 4.550 -0.001 0.000 0.338 81 Y C -0.620 175.221 175.900 -0.098 0.000 0.992 81 Y CA -0.553 57.530 58.100 -0.028 0.000 1.121 81 Y CB 1.337 39.757 38.460 -0.066 0.000 1.184 81 Y HN 0.472 nan 8.280 nan 0.000 0.469 82 T N 4.984 119.224 114.554 -0.522 0.000 2.797 82 T HA 0.474 4.823 4.350 -0.001 0.000 0.279 82 T C -0.750 173.559 174.700 -0.652 0.000 0.991 82 T CA -0.570 61.295 62.100 -0.393 0.000 0.979 82 T CB 1.354 70.209 68.868 -0.022 0.000 0.943 82 T HN 0.619 nan 8.240 nan 0.000 0.444 83 S N 2.044 117.560 115.700 -0.308 0.000 2.751 83 S HA 0.773 5.242 4.470 -0.001 0.000 0.310 83 S C -1.455 173.120 174.600 -0.041 0.000 1.128 83 S CA -0.861 57.262 58.200 -0.128 0.000 0.931 83 S CB 0.950 64.197 63.200 0.078 0.000 1.177 83 S HN 0.621 nan 8.310 nan 0.000 0.530 84 K N 1.140 121.485 120.400 -0.092 0.000 2.501 84 K HA 0.406 4.726 4.320 -0.001 0.000 0.252 84 K C -1.676 174.837 176.600 -0.145 0.000 0.934 84 K CA -0.790 55.316 56.287 -0.301 0.000 0.797 84 K CB 1.883 34.159 32.500 -0.373 0.000 1.270 84 K HN 0.444 nan 8.250 nan 0.000 0.431 85 L N 3.524 124.496 121.223 -0.418 0.000 2.433 85 L HA 0.183 4.522 4.340 -0.001 0.000 0.275 85 L C -0.238 176.829 176.870 0.327 0.000 1.128 85 L CA 0.077 54.901 54.840 -0.027 0.000 0.875 85 L CB 0.150 42.127 42.059 -0.137 0.000 1.171 85 L HN 0.645 nan 8.230 nan 0.000 0.463 86 W N 4.658 126.128 121.300 0.283 0.000 2.161 86 W HA 0.075 4.734 4.660 -0.002 0.000 0.344 86 W C 0.630 177.245 176.519 0.161 0.000 1.262 86 W CA -0.490 57.026 57.345 0.284 0.000 1.270 86 W CB 1.204 30.919 29.460 0.425 0.000 1.126 86 W HN 0.669 nan 8.180 nan 0.000 0.598 87 S N 0.997 115.749 115.700 -1.581 0.000 2.515 87 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 87 S C 1.595 175.502 174.600 -1.155 0.000 0.987 87 S CA 1.589 58.875 58.200 -1.524 0.000 0.936 87 S CB -0.245 61.987 63.200 -1.613 0.000 0.766 87 S HN 0.633 nan 8.310 nan 0.000 0.528 88 T N -1.247 112.736 114.554 -0.952 0.000 3.148 88 T HA 0.177 4.526 4.350 -0.001 0.000 0.253 88 T C 0.493 174.749 174.700 -0.740 0.000 1.134 88 T CA 0.239 61.901 62.100 -0.730 0.000 1.051 88 T CB -0.451 68.007 68.868 -0.683 0.000 0.959 88 T HN 0.325 nan 8.240 nan 0.000 0.525 89 F N 0.076 119.935 119.950 -0.151 0.000 2.764 89 F HA 0.458 4.984 4.527 -0.002 0.000 0.310 89 F C 1.591 177.458 175.800 0.111 0.000 1.124 89 F CA -1.279 56.721 58.000 -0.000 0.000 1.252 89 F CB -0.386 38.632 39.000 0.030 0.000 1.010 89 F HN 0.281 nan 8.300 nan 0.000 0.518 90 H N -0.286 118.817 119.070 0.055 0.000 2.462 90 H HA 0.082 4.637 4.556 -0.001 0.000 0.292 90 H C 0.912 176.282 175.328 0.070 0.000 1.049 90 H CA 0.113 56.195 56.048 0.056 0.000 1.334 90 H CB 0.294 30.059 29.762 0.005 0.000 1.404 90 H HN 0.051 nan 8.280 nan 0.000 0.544 91 R N 2.117 122.726 120.500 0.182 0.000 2.538 91 R HA -0.053 4.286 4.340 -0.001 0.000 0.282 91 R C -1.569 174.803 176.300 0.119 0.000 1.009 91 R CA -1.142 55.031 56.100 0.121 0.000 1.063 91 R CB 0.324 30.673 30.300 0.081 0.000 0.945 91 R HN 0.267 nan 8.270 nan 0.000 0.414 92 P HA -0.254 nan 4.420 nan 0.000 0.216 92 P C 0.796 178.138 177.300 0.070 0.000 1.150 92 P CA 1.422 64.569 63.100 0.077 0.000 0.843 92 P CB 0.092 31.827 31.700 0.058 0.000 0.787 93 E N 0.465 120.705 120.200 0.067 0.000 2.409 93 E HA -0.115 4.234 4.350 -0.001 0.000 0.198 93 E C 1.682 178.327 176.600 0.075 0.000 1.024 93 E CA 0.803 57.238 56.400 0.058 0.000 0.861 93 E CB -0.932 28.798 29.700 0.050 0.000 0.788 93 E HN 0.342 nan 8.360 nan 0.000 0.521 94 L N 0.457 121.748 121.223 0.113 0.000 2.585 94 L HA 0.093 4.432 4.340 -0.001 0.000 0.226 94 L C 2.201 179.150 176.870 0.133 0.000 1.113 94 L CA -0.159 54.779 54.840 0.162 0.000 0.876 94 L CB 0.301 42.529 42.059 0.281 0.000 1.072 94 L HN -0.082 nan 8.230 nan 0.000 0.468 95 V N 0.297 120.280 119.914 0.114 0.000 2.283 95 V HA -0.234 3.885 4.120 -0.001 0.000 0.243 95 V C 2.654 178.778 176.094 0.051 0.000 1.039 95 V CA 1.872 64.244 62.300 0.119 0.000 1.016 95 V CB -0.474 31.418 31.823 0.115 0.000 0.650 95 V HN 0.454 nan 8.190 nan 0.000 0.449 96 R N 0.591 121.095 120.500 0.007 0.000 2.073 96 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 96 R C -0.120 176.133 176.300 -0.079 0.000 1.134 96 R CA 1.951 58.021 56.100 -0.050 0.000 0.952 96 R CB -1.336 28.938 30.300 -0.043 0.000 0.850 96 R HN 0.416 nan 8.270 nan 0.000 0.433 97 P HA -0.112 nan 4.420 nan 0.000 0.216 97 P C 0.789 177.993 177.300 -0.161 0.000 1.150 97 P CA 2.014 65.066 63.100 -0.080 0.000 0.837 97 P CB -0.085 31.594 31.700 -0.035 0.000 0.786 98 A N -0.598 122.086 122.820 -0.228 0.000 1.902 98 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 98 A C 2.126 179.575 177.584 -0.226 0.000 1.181 98 A CA 1.538 53.330 52.037 -0.408 0.000 0.623 98 A CB -1.678 17.009 19.000 -0.521 0.000 0.818 98 A HN 0.158 nan 8.150 nan 0.000 0.443 99 L N 0.110 121.204 121.223 -0.214 0.000 2.046 99 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 99 L C 2.208 178.912 176.870 -0.276 0.000 1.077 99 L CA 2.259 56.828 54.840 -0.451 0.000 0.747 99 L CB -0.773 40.835 42.059 -0.752 0.000 0.896 99 L HN 0.420 nan 8.230 nan 0.000 0.432 100 E N -0.235 119.849 120.200 -0.193 0.000 2.085 100 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 100 E C 2.006 178.548 176.600 -0.098 0.000 0.994 100 E CA 1.353 57.676 56.400 -0.128 0.000 0.801 100 E CB -0.644 28.999 29.700 -0.095 0.000 0.743 100 E HN 0.685 nan 8.360 nan 0.000 0.453 101 N N 0.750 119.389 118.700 -0.102 0.000 2.120 101 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 101 N C 1.846 177.344 175.510 -0.021 0.000 1.024 101 N CA 1.265 54.279 53.050 -0.060 0.000 0.852 101 N CB 0.096 38.531 38.487 -0.086 0.000 1.003 101 N HN -0.068 nan 8.380 nan 0.000 0.424 102 S N 1.027 116.711 115.700 -0.026 0.000 2.368 102 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 102 S C 2.091 176.701 174.600 0.016 0.000 1.030 102 S CA 0.695 58.919 58.200 0.042 0.000 0.999 102 S CB -0.166 63.080 63.200 0.075 0.000 0.844 102 S HN 0.296 nan 8.310 nan 0.000 0.459 103 L N 1.121 122.316 121.223 -0.047 0.000 2.046 103 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 103 L C 2.534 179.368 176.870 -0.060 0.000 1.077 103 L CA 1.267 56.069 54.840 -0.065 0.000 0.747 103 L CB -0.411 41.593 42.059 -0.091 0.000 0.896 103 L HN 0.257 nan 8.230 nan 0.000 0.432 104 K N 0.107 120.480 120.400 -0.045 0.000 2.026 104 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 104 K C 2.269 178.855 176.600 -0.024 0.000 1.048 104 K CA 1.180 57.446 56.287 -0.034 0.000 0.929 104 K CB 0.130 32.616 32.500 -0.024 0.000 0.713 104 K HN 0.058 nan 8.250 nan 0.000 0.439 105 K N 0.092 120.490 120.400 -0.004 0.000 2.032 105 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 105 K C 1.982 178.573 176.600 -0.015 0.000 1.048 105 K CA 1.466 57.759 56.287 0.010 0.000 0.927 105 K CB -0.252 32.276 32.500 0.047 0.000 0.712 105 K HN 0.244 nan 8.250 nan 0.000 0.441 106 A N 0.720 123.517 122.820 -0.037 0.000 2.167 106 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 106 A C 0.308 177.803 177.584 -0.149 0.000 1.151 106 A CA 0.421 52.389 52.037 -0.115 0.000 0.735 106 A CB -0.174 18.696 19.000 -0.217 0.000 0.802 106 A HN 0.449 nan 8.150 nan 0.000 0.467 107 Q N -1.534 118.202 119.800 -0.108 0.000 2.468 107 Q HA -0.171 4.168 4.340 -0.001 0.000 0.289 107 Q C -0.886 175.026 176.000 -0.147 0.000 1.299 107 Q CA 0.647 56.387 55.803 -0.105 0.000 0.838 107 Q CB -2.093 26.594 28.738 -0.085 0.000 1.195 107 Q HN 0.642 nan 8.270 nan 0.000 0.456 108 L N -0.444 120.671 121.223 -0.179 0.000 2.333 108 L HA 0.338 4.677 4.340 -0.001 0.000 0.269 108 L C 1.044 177.805 176.870 -0.182 0.000 1.010 108 L CA -0.873 53.823 54.840 -0.241 0.000 0.818 108 L CB 1.254 43.099 42.059 -0.356 0.000 1.306 108 L HN -0.045 nan 8.230 nan 0.000 0.430 109 D N 0.222 120.511 120.400 -0.186 0.000 2.234 109 D HA -0.012 4.627 4.640 -0.001 0.000 0.205 109 D C -0.528 175.787 176.300 0.026 0.000 0.962 109 D CA 1.466 55.435 54.000 -0.051 0.000 0.855 109 D CB 0.270 41.101 40.800 0.052 0.000 0.951 109 D HN 0.417 nan 8.370 nan 0.000 0.500 110 Y N -1.773 118.472 120.300 -0.091 0.000 2.609 110 Y HA 0.477 5.026 4.550 -0.001 0.000 0.336 110 Y C -0.758 175.094 175.900 -0.080 0.000 1.129 110 Y CA -1.791 56.246 58.100 -0.105 0.000 1.040 110 Y CB 0.856 39.246 38.460 -0.116 0.000 1.310 110 Y HN -0.239 nan 8.280 nan 0.000 0.460 111 V N -0.883 119.066 119.914 0.057 0.000 2.617 111 V HA 0.396 4.516 4.120 -0.001 0.000 0.298 111 V C 0.230 176.363 176.094 0.066 0.000 1.048 111 V CA -0.399 61.940 62.300 0.066 0.000 0.964 111 V CB 1.825 33.684 31.823 0.061 0.000 1.004 111 V HN 1.009 nan 8.190 nan 0.000 0.466 112 D N 1.309 121.629 120.400 -0.133 0.000 2.178 112 D HA 0.050 4.689 4.640 -0.001 0.000 0.202 112 D C 0.130 176.118 176.300 -0.521 0.000 0.974 112 D CA 1.497 55.213 54.000 -0.474 0.000 0.841 112 D CB 0.543 40.670 40.800 -1.122 0.000 0.953 112 D HN 0.437 nan 8.370 nan 0.000 0.478 113 L N -0.114 120.896 121.223 -0.355 0.000 2.493 113 L HA 0.325 4.665 4.340 -0.001 0.000 0.265 113 L C -1.967 174.924 176.870 0.036 0.000 0.954 113 L CA -0.918 53.850 54.840 -0.120 0.000 0.844 113 L CB 2.165 44.226 42.059 0.003 0.000 1.302 113 L HN -0.238 nan 8.230 nan 0.000 0.405 114 Y N 5.044 125.291 120.300 -0.088 0.000 2.350 114 Y HA 0.748 5.297 4.550 -0.002 0.000 0.338 114 Y C -1.374 174.512 175.900 -0.023 0.000 0.961 114 Y CA -1.025 57.033 58.100 -0.070 0.000 1.100 114 Y CB 1.487 39.901 38.460 -0.077 0.000 1.179 114 Y HN 0.562 nan 8.280 nan 0.000 0.454 115 L N 6.461 127.493 121.223 -0.317 0.000 2.342 115 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 115 L C -0.415 176.261 176.870 -0.324 0.000 1.008 115 L CA -1.139 53.561 54.840 -0.232 0.000 0.818 115 L CB 2.138 44.102 42.059 -0.158 0.000 1.296 115 L HN 0.514 nan 8.230 nan 0.000 0.427 116 I N 1.599 122.088 120.570 -0.135 0.000 2.505 116 I HA -0.072 4.097 4.170 -0.001 0.000 0.287 116 I C 1.330 177.494 176.117 0.078 0.000 1.104 116 I CA 0.234 61.521 61.300 -0.023 0.000 1.387 116 I CB 0.422 38.449 38.000 0.044 0.000 1.404 116 I HN 0.706 nan 8.210 nan 0.000 0.528 117 H N 3.911 123.008 119.070 0.045 0.000 2.387 117 H HA -0.074 4.482 4.556 -0.001 0.000 0.299 117 H C 0.841 176.216 175.328 0.079 0.000 1.090 117 H CA 1.091 57.184 56.048 0.075 0.000 1.332 117 H CB 0.487 30.379 29.762 0.217 0.000 1.386 117 H HN 0.603 nan 8.280 nan 0.000 0.516 118 S N -1.701 114.153 115.700 0.257 0.000 2.537 118 S HA 0.179 4.649 4.470 -0.001 0.000 0.271 118 S C -2.384 172.283 174.600 0.111 0.000 1.148 118 S CA -1.242 57.017 58.200 0.097 0.000 0.868 118 S CB 1.844 64.958 63.200 -0.144 0.000 1.115 118 S HN 0.039 nan 8.310 nan 0.000 0.461 119 P HA 0.092 nan 4.420 nan 0.000 0.237 119 P C 0.237 177.423 177.300 -0.190 0.000 1.178 119 P CA 0.449 63.377 63.100 -0.287 0.000 0.766 119 P CB -0.131 31.122 31.700 -0.745 0.000 0.876 120 M N 0.558 119.952 119.600 -0.342 0.000 2.974 120 M HA 0.121 4.600 4.480 -0.001 0.000 0.301 120 M C 0.058 176.077 176.300 -0.469 0.000 1.409 120 M CA -0.006 54.814 55.300 -0.800 0.000 1.515 120 M CB -0.325 31.655 32.600 -1.034 0.000 1.163 120 M HN -0.184 nan 8.290 nan 0.000 0.520 121 S N 3.015 118.678 115.700 -0.063 0.000 2.558 121 S HA 0.316 4.785 4.470 -0.001 0.000 0.288 121 S C 0.031 174.628 174.600 -0.005 0.000 1.318 121 S CA -0.059 58.066 58.200 -0.125 0.000 1.056 121 S CB 0.546 63.851 63.200 0.176 0.000 0.853 121 S HN 0.513 nan 8.310 nan 0.000 0.505 122 L N 1.729 122.798 121.223 -0.257 0.000 2.323 122 L HA 0.502 4.842 4.340 -0.001 0.000 0.265 122 L C 0.271 177.044 176.870 -0.162 0.000 1.012 122 L CA -1.105 53.649 54.840 -0.144 0.000 0.820 122 L CB 1.353 43.277 42.059 -0.225 0.000 1.334 122 L HN 0.548 nan 8.230 nan 0.000 0.427 123 K N 2.350 122.684 120.400 -0.109 0.000 2.491 123 K HA 0.063 4.382 4.320 -0.001 0.000 0.279 123 K C -2.306 174.205 176.600 -0.148 0.000 1.026 123 K CA -0.944 55.273 56.287 -0.117 0.000 1.070 123 K CB 0.483 32.923 32.500 -0.099 0.000 0.887 123 K HN 0.156 nan 8.250 nan 0.000 0.481 124 P HA 0.146 nan 4.420 nan 0.000 0.269 124 P C -0.269 176.952 177.300 -0.132 0.000 1.209 124 P CA -0.022 62.971 63.100 -0.178 0.000 0.776 124 P CB 1.102 32.741 31.700 -0.102 0.000 0.876 125 G N 1.469 110.172 108.800 -0.161 0.000 2.356 125 G HA2 0.053 4.012 3.960 -0.001 0.000 0.288 125 G HA3 0.053 4.012 3.960 -0.001 0.000 0.288 125 G C -0.629 174.239 174.900 -0.053 0.000 1.302 125 G CA -0.474 44.587 45.100 -0.065 0.000 0.887 125 G HN 0.300 nan 8.290 nan 0.000 0.521 126 E N 0.191 120.420 120.200 0.048 0.000 2.501 126 E HA 0.143 4.492 4.350 -0.001 0.000 0.201 126 E C 0.348 177.031 176.600 0.139 0.000 1.016 126 E CA 0.018 56.499 56.400 0.135 0.000 0.920 126 E CB 0.698 30.498 29.700 0.166 0.000 1.023 126 E HN 0.548 nan 8.360 nan 0.000 0.474 127 E N 1.135 121.392 120.200 0.096 0.000 2.290 127 E HA 0.116 4.466 4.350 -0.001 0.000 0.277 127 E C 1.122 177.826 176.600 0.173 0.000 1.035 127 E CA -0.182 56.286 56.400 0.114 0.000 0.873 127 E CB 1.108 30.859 29.700 0.085 0.000 1.029 127 E HN 0.076 nan 8.360 nan 0.000 0.419 128 L N 1.771 123.113 121.223 0.199 0.000 2.017 128 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 128 L C 0.780 177.897 176.870 0.412 0.000 1.073 128 L CA 1.072 56.081 54.840 0.282 0.000 0.745 128 L CB 0.042 42.124 42.059 0.038 0.000 0.894 128 L HN 0.294 nan 8.230 nan 0.000 0.432 129 S N 0.325 116.182 115.700 0.262 0.000 2.269 129 S HA 0.332 4.801 4.470 -0.001 0.000 0.194 129 S C -2.154 172.547 174.600 0.169 0.000 1.547 129 S CA -1.130 57.223 58.200 0.255 0.000 1.186 129 S CB 0.831 64.194 63.200 0.273 0.000 1.069 129 S HN 0.070 nan 8.310 nan 0.000 0.473 135 G N -0.060 108.752 108.800 0.021 0.000 2.263 135 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.207 135 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.207 135 G C -0.046 174.892 174.900 0.065 0.000 1.072 135 G CA 0.219 45.341 45.100 0.035 0.000 0.800 135 G HN 0.789 nan 8.290 nan 0.000 0.491 136 K N -0.943 119.504 120.400 0.077 0.000 2.703 136 K HA 0.439 4.758 4.320 -0.001 0.000 0.196 136 K C 0.659 177.312 176.600 0.087 0.000 1.457 136 K CA 0.337 56.662 56.287 0.062 0.000 1.115 136 K CB 0.800 33.320 32.500 0.034 0.000 1.661 136 K HN 0.134 nan 8.250 nan 0.000 0.552 137 V N 3.511 123.501 119.914 0.127 0.000 2.607 137 V HA 0.270 4.389 4.120 -0.001 0.000 0.289 137 V C 0.123 176.298 176.094 0.136 0.000 1.053 137 V CA -0.486 61.903 62.300 0.147 0.000 0.996 137 V CB 1.368 33.317 31.823 0.209 0.000 0.995 137 V HN 0.190 nan 8.190 nan 0.000 0.476 138 I N 6.022 126.632 120.570 0.067 0.000 2.322 138 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 138 I C 0.091 176.191 176.117 -0.028 0.000 1.060 138 I CA -0.073 61.198 61.300 -0.049 0.000 1.309 138 I CB -0.101 37.844 38.000 -0.092 0.000 1.415 138 I HN 0.593 nan 8.210 nan 0.000 0.492 139 F N 3.871 123.792 119.950 -0.049 0.000 2.370 139 F HA 0.682 5.208 4.527 -0.001 0.000 0.324 139 F C -0.205 175.549 175.800 -0.078 0.000 1.116 139 F CA -0.891 57.057 58.000 -0.086 0.000 1.123 139 F CB 0.487 39.284 39.000 -0.339 0.000 1.238 139 F HN 0.279 nan 8.300 nan 0.000 0.536 140 D N 1.052 121.545 120.400 0.154 0.000 2.457 140 D HA 0.425 5.064 4.640 -0.001 0.000 0.240 140 D C -1.203 175.209 176.300 0.186 0.000 1.041 140 D CA -0.551 53.490 54.000 0.069 0.000 0.861 140 D CB 1.781 42.583 40.800 0.003 0.000 1.394 140 D HN 0.463 nan 8.370 nan 0.000 0.473 141 I N 3.421 124.073 120.570 0.136 0.000 2.330 141 I HA 0.308 4.478 4.170 -0.001 0.000 0.286 141 I C -0.518 175.655 176.117 0.093 0.000 1.025 141 I CA -0.680 60.699 61.300 0.131 0.000 1.197 141 I CB 0.678 38.750 38.000 0.120 0.000 1.358 141 I HN 0.128 nan 8.210 nan 0.000 0.467 142 V N 4.786 124.763 119.914 0.104 0.000 2.577 142 V HA 0.238 4.358 4.120 -0.001 0.000 0.303 142 V C -0.114 176.024 176.094 0.072 0.000 1.042 142 V CA -0.851 61.506 62.300 0.094 0.000 0.872 142 V CB 2.550 34.455 31.823 0.135 0.000 0.998 142 V HN 0.595 nan 8.190 nan 0.000 0.423 143 D N 3.718 124.153 120.400 0.057 0.000 2.349 143 D HA 0.109 4.748 4.640 -0.001 0.000 0.266 143 D C 1.044 177.377 176.300 0.055 0.000 1.293 143 D CA 0.250 54.278 54.000 0.046 0.000 0.926 143 D CB 0.913 41.741 40.800 0.045 0.000 1.090 143 D HN 0.488 nan 8.370 nan 0.000 0.502 144 L N 3.060 124.306 121.223 0.038 0.000 2.362 144 L HA -0.149 4.190 4.340 -0.001 0.000 0.219 144 L C 2.353 179.307 176.870 0.139 0.000 1.134 144 L CA 0.199 55.073 54.840 0.056 0.000 0.807 144 L CB -0.223 41.851 42.059 0.025 0.000 0.927 144 L HN 0.534 nan 8.230 nan 0.000 0.447 145 C N -0.255 119.117 119.300 0.120 0.000 2.422 145 C HA -0.153 4.306 4.460 -0.001 0.000 0.279 145 C C 3.080 178.177 174.990 0.179 0.000 1.305 145 C CA 1.558 60.673 59.018 0.163 0.000 1.757 145 C CB -0.940 26.862 27.740 0.105 0.000 1.962 145 C HN 0.690 nan 8.230 nan 0.000 0.499 146 T N -1.689 112.938 114.554 0.122 0.000 2.857 146 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 146 T C 1.551 176.314 174.700 0.104 0.000 1.048 146 T CA 2.167 64.327 62.100 0.100 0.000 1.139 146 T CB -0.797 68.114 68.868 0.073 0.000 0.874 146 T HN 0.479 nan 8.240 nan 0.000 0.455 147 T N 0.459 115.080 114.554 0.113 0.000 2.720 147 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 147 T C 1.440 176.222 174.700 0.136 0.000 1.037 147 T CA 1.217 63.378 62.100 0.101 0.000 1.144 147 T CB -0.665 68.225 68.868 0.035 0.000 0.864 147 T HN 0.554 nan 8.240 nan 0.000 0.444 148 W N 2.059 123.370 121.300 0.018 0.000 2.358 148 W HA -0.157 4.503 4.660 -0.001 0.000 0.303 148 W C 1.955 178.503 176.519 0.048 0.000 1.208 148 W CA 1.390 58.751 57.345 0.028 0.000 1.274 148 W CB -0.153 29.325 29.460 0.031 0.000 1.138 148 W HN 0.429 nan 8.180 nan 0.000 0.515 149 E N 0.253 120.486 120.200 0.054 0.000 2.085 149 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 149 E C 2.346 178.888 176.600 -0.097 0.000 0.994 149 E CA 1.646 58.028 56.400 -0.031 0.000 0.801 149 E CB -0.487 29.237 29.700 0.040 0.000 0.743 149 E HN 0.233 nan 8.360 nan 0.000 0.453 150 A N 0.929 123.714 122.820 -0.059 0.000 1.930 150 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 150 A C 2.124 179.641 177.584 -0.111 0.000 1.175 150 A CA 1.092 53.099 52.037 -0.051 0.000 0.627 150 A CB -0.255 18.749 19.000 0.007 0.000 0.815 150 A HN 0.114 nan 8.150 nan 0.000 0.443 151 M N -0.274 119.194 119.600 -0.219 0.000 2.117 151 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 151 M C 1.879 177.948 176.300 -0.385 0.000 1.065 151 M CA 1.534 56.636 55.300 -0.329 0.000 1.114 151 M CB -1.443 30.781 32.600 -0.627 0.000 1.361 151 M HN 0.536 nan 8.290 nan 0.000 0.408 152 E N 0.349 120.271 120.200 -0.463 0.000 2.085 152 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 152 E C 2.019 178.602 176.600 -0.028 0.000 0.994 152 E CA 1.143 57.440 56.400 -0.173 0.000 0.801 152 E CB -0.127 29.508 29.700 -0.108 0.000 0.743 152 E HN 0.522 nan 8.360 nan 0.000 0.453 153 K N 0.127 120.487 120.400 -0.066 0.000 2.147 153 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 153 K C 2.209 178.780 176.600 -0.048 0.000 1.049 153 K CA 1.038 57.306 56.287 -0.032 0.000 0.936 153 K CB -0.117 32.363 32.500 -0.033 0.000 0.722 153 K HN 0.189 nan 8.250 nan 0.000 0.446 154 C N 1.076 120.326 119.300 -0.083 0.000 2.440 154 C HA -0.064 4.395 4.460 -0.001 0.000 0.278 154 C C 2.598 177.521 174.990 -0.113 0.000 1.295 154 C CA 0.519 59.477 59.018 -0.101 0.000 1.738 154 C CB -0.445 27.227 27.740 -0.113 0.000 1.987 154 C HN 0.490 nan 8.230 nan 0.000 0.492 155 K N 0.967 121.284 120.400 -0.137 0.000 2.025 155 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 155 K C 1.512 178.043 176.600 -0.114 0.000 1.049 155 K CA 1.778 57.953 56.287 -0.188 0.000 0.933 155 K CB -0.246 32.024 32.500 -0.383 0.000 0.714 155 K HN 0.353 nan 8.250 nan 0.000 0.438 156 D N 0.383 120.774 120.400 -0.015 0.000 2.178 156 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 156 D C 1.588 177.881 176.300 -0.010 0.000 0.980 156 D CA 1.290 55.311 54.000 0.035 0.000 0.842 156 D CB -0.045 40.806 40.800 0.085 0.000 0.948 156 D HN 0.396 nan 8.370 nan 0.000 0.472 157 A N -0.278 122.522 122.820 -0.033 0.000 2.167 157 A HA 0.310 4.629 4.320 -0.001 0.000 0.214 157 A C 1.857 179.410 177.584 -0.052 0.000 1.151 157 A CA 1.346 53.359 52.037 -0.040 0.000 0.735 157 A CB -0.180 18.793 19.000 -0.046 0.000 0.802 157 A HN 0.274 nan 8.150 nan 0.000 0.467 158 G N -1.346 107.412 108.800 -0.071 0.000 2.159 158 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.256 158 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.256 158 G C 0.792 175.647 174.900 -0.075 0.000 0.977 158 G CA 0.502 45.549 45.100 -0.088 0.000 0.652 158 G HN 0.430 nan 8.290 nan 0.000 0.531 159 L N -0.194 120.981 121.223 -0.080 0.000 2.156 159 L HA 0.419 4.759 4.340 -0.001 0.000 0.208 159 L C 1.692 178.513 176.870 -0.081 0.000 1.095 159 L CA 1.396 56.187 54.840 -0.081 0.000 0.770 159 L CB -0.127 41.849 42.059 -0.139 0.000 0.914 159 L HN 0.580 nan 8.230 nan 0.000 0.439 160 A N -1.102 121.651 122.820 -0.112 0.000 2.356 160 A HA 0.422 4.741 4.320 -0.001 0.000 0.310 160 A C 0.432 177.920 177.584 -0.159 0.000 1.075 160 A CA -0.691 51.283 52.037 -0.106 0.000 0.746 160 A CB 1.206 20.150 19.000 -0.095 0.000 1.221 160 A HN -0.148 nan 8.150 nan 0.000 0.443 161 K N 0.740 121.010 120.400 -0.218 0.000 2.057 161 K HA 0.060 4.380 4.320 -0.001 0.000 0.206 161 K C 0.328 176.761 176.600 -0.278 0.000 1.050 161 K CA 1.244 57.293 56.287 -0.397 0.000 0.935 161 K CB -0.080 31.976 32.500 -0.740 0.000 0.715 161 K HN 0.600 nan 8.250 nan 0.000 0.439 162 S N 0.085 115.670 115.700 -0.190 0.000 2.570 162 S HA 0.615 5.084 4.470 -0.001 0.000 0.286 162 S C -0.235 174.348 174.600 -0.028 0.000 1.099 162 S CA -0.945 57.218 58.200 -0.060 0.000 0.913 162 S CB 2.108 65.338 63.200 0.049 0.000 1.085 162 S HN 0.240 nan 8.310 nan 0.000 0.480 163 I N -0.997 119.579 120.570 0.011 0.000 2.689 163 I HA 1.030 5.199 4.170 -0.001 0.000 0.299 163 I C 0.061 176.338 176.117 0.267 0.000 1.059 163 I CA -0.777 60.566 61.300 0.071 0.000 1.055 163 I CB 1.913 39.829 38.000 -0.140 0.000 1.243 163 I HN 0.749 nan 8.210 nan 0.000 0.425 164 G N 3.207 112.167 108.800 0.267 0.000 2.749 164 G HA2 0.703 4.662 3.960 -0.001 0.000 0.300 164 G HA3 0.703 4.662 3.960 -0.001 0.000 0.300 164 G C -1.116 173.815 174.900 0.053 0.000 1.352 164 G CA -0.274 44.939 45.100 0.189 0.000 0.789 164 G HN 1.033 nan 8.290 nan 0.000 0.509 165 V N -2.968 116.821 119.914 -0.209 0.000 3.155 165 V HA 0.961 5.080 4.120 -0.001 0.000 0.313 165 V C -0.295 175.644 176.094 -0.259 0.000 1.162 165 V CA -0.646 61.381 62.300 -0.456 0.000 1.048 165 V CB 1.474 32.502 31.823 -1.324 0.000 1.092 165 V HN 1.359 nan 8.190 nan 0.000 0.447 166 S N 1.064 116.668 115.700 -0.159 0.000 2.536 166 S HA 0.538 5.007 4.470 -0.001 0.000 0.271 166 S C -0.125 174.616 174.600 0.235 0.000 1.134 166 S CA -0.023 58.212 58.200 0.058 0.000 0.897 166 S CB 0.966 64.201 63.200 0.058 0.000 1.094 166 S HN 1.260 nan 8.310 nan 0.000 0.473 167 N N 0.946 119.776 118.700 0.216 0.000 2.782 167 N HA -0.146 4.594 4.740 -0.001 0.000 0.251 167 N C -1.028 174.569 175.510 0.144 0.000 1.101 167 N CA 0.889 54.025 53.050 0.144 0.000 0.764 167 N CB -1.436 37.080 38.487 0.047 0.000 1.122 167 N HN 0.464 nan 8.380 nan 0.000 0.561 168 F N 1.885 121.776 119.950 -0.099 0.000 2.399 168 F HA 0.256 4.782 4.527 -0.002 0.000 0.342 168 F C 1.522 177.251 175.800 -0.118 0.000 1.106 168 F CA -1.042 56.884 58.000 -0.123 0.000 1.196 168 F CB 0.568 39.504 39.000 -0.107 0.000 1.163 168 F HN 0.089 nan 8.300 nan 0.000 0.547 169 N N 1.902 120.578 118.700 -0.040 0.000 2.418 169 N HA 0.280 5.019 4.740 -0.001 0.000 0.283 169 N C 0.796 176.257 175.510 -0.082 0.000 1.267 169 N CA -0.491 52.520 53.050 -0.066 0.000 0.975 169 N CB 0.445 38.861 38.487 -0.117 0.000 1.167 169 N HN 0.469 nan 8.380 nan 0.000 0.581 170 R N -0.777 119.610 120.500 -0.189 0.000 2.083 170 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 170 R C 2.148 178.221 176.300 -0.377 0.000 1.137 170 R CA 1.540 57.375 56.100 -0.443 0.000 0.951 170 R CB -0.346 29.572 30.300 -0.638 0.000 0.851 170 R HN 0.647 nan 8.270 nan 0.000 0.434 171 R N 1.338 121.689 120.500 -0.249 0.000 2.083 171 R HA -0.212 4.127 4.340 -0.001 0.000 0.237 171 R C 2.055 178.282 176.300 -0.121 0.000 1.137 171 R CA 1.952 57.947 56.100 -0.175 0.000 0.951 171 R CB -0.105 30.110 30.300 -0.141 0.000 0.851 171 R HN 0.323 nan 8.270 nan 0.000 0.434 172 Q N 0.096 119.821 119.800 -0.126 0.000 2.119 172 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 172 Q C 2.115 178.179 176.000 0.107 0.000 0.972 172 Q CA 1.247 56.975 55.803 -0.123 0.000 0.847 172 Q CB -0.100 28.390 28.738 -0.413 0.000 0.903 172 Q HN 0.249 nan 8.270 nan 0.000 0.433 173 L N 1.134 122.459 121.223 0.170 0.000 2.056 173 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 173 L C 2.175 179.110 176.870 0.108 0.000 1.078 173 L CA 1.959 56.907 54.840 0.180 0.000 0.749 173 L CB -0.555 41.642 42.059 0.229 0.000 0.901 173 L HN 0.123 nan 8.230 nan 0.000 0.433 174 E N -0.492 119.758 120.200 0.084 0.000 2.085 174 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 174 E C 2.149 178.767 176.600 0.030 0.000 0.994 174 E CA 1.939 58.392 56.400 0.088 0.000 0.801 174 E CB -0.313 29.382 29.700 -0.008 0.000 0.743 174 E HN 0.510 nan 8.360 nan 0.000 0.453 175 M N -0.428 119.173 119.600 0.002 0.000 2.108 175 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 175 M C 2.214 178.508 176.300 -0.010 0.000 1.066 175 M CA 1.436 56.733 55.300 -0.005 0.000 1.107 175 M CB -0.295 32.296 32.600 -0.016 0.000 1.356 175 M HN 0.201 nan 8.290 nan 0.000 0.406 176 I N -0.006 120.540 120.570 -0.039 0.000 2.286 176 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 176 I C 2.176 178.218 176.117 -0.124 0.000 1.104 176 I CA 1.066 62.280 61.300 -0.143 0.000 1.397 176 I CB -0.264 37.497 38.000 -0.398 0.000 1.072 176 I HN 0.272 nan 8.210 nan 0.000 0.417 177 L N 0.198 121.372 121.223 -0.082 0.000 2.131 177 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 177 L C 1.573 178.437 176.870 -0.009 0.000 1.092 177 L CA 1.323 56.136 54.840 -0.045 0.000 0.759 177 L CB -0.515 41.542 42.059 -0.003 0.000 0.903 177 L HN 0.344 nan 8.230 nan 0.000 0.435 178 N N 0.387 119.089 118.700 0.004 0.000 2.235 178 N HA 0.026 4.765 4.740 -0.001 0.000 0.209 178 N C 0.024 175.542 175.510 0.013 0.000 1.122 178 N CA -0.110 52.947 53.050 0.012 0.000 0.845 178 N CB 0.506 39.004 38.487 0.018 0.000 1.004 178 N HN 0.386 nan 8.380 nan 0.000 0.499 179 K N 2.156 122.565 120.400 0.016 0.000 2.350 179 K HA 0.228 4.547 4.320 -0.001 0.000 0.279 179 K C -2.491 174.129 176.600 0.032 0.000 1.027 179 K CA -1.123 55.182 56.287 0.031 0.000 0.969 179 K CB 0.341 32.874 32.500 0.055 0.000 0.954 179 K HN -0.160 nan 8.250 nan 0.000 0.474 180 P HA 0.050 nan 4.420 nan 0.000 0.271 180 P C 0.378 177.693 177.300 0.025 0.000 1.216 180 P CA 0.540 63.653 63.100 0.021 0.000 0.771 180 P CB 0.761 32.471 31.700 0.017 0.000 0.864 181 G N 1.555 110.364 108.800 0.014 0.000 2.160 181 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.251 181 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.251 181 G C -0.081 174.826 174.900 0.013 0.000 1.008 181 G CA -0.062 45.041 45.100 0.006 0.000 0.724 181 G HN 0.624 nan 8.290 nan 0.000 0.514 182 L N -0.084 121.159 121.223 0.033 0.000 2.540 182 L HA 0.461 4.801 4.340 -0.001 0.000 0.276 182 L C 1.465 178.332 176.870 -0.005 0.000 1.212 182 L CA 1.595 56.475 54.840 0.067 0.000 0.893 182 L CB 0.685 42.789 42.059 0.075 0.000 1.138 182 L HN 0.279 nan 8.230 nan 0.000 0.491 183 K N 3.383 123.755 120.400 -0.047 0.000 2.240 183 K HA 0.119 4.438 4.320 -0.001 0.000 0.202 183 K C -0.678 175.668 176.600 -0.425 0.000 1.053 183 K CA 0.300 56.390 56.287 -0.328 0.000 0.973 183 K CB 0.277 32.464 32.500 -0.522 0.000 0.924 183 K HN 0.570 nan 8.250 nan 0.000 0.477 184 Y N 1.478 121.891 120.300 0.189 0.000 2.373 184 Y HA 0.352 4.901 4.550 -0.002 0.000 0.336 184 Y C -0.687 175.437 175.900 0.372 0.000 0.979 184 Y CA -1.253 56.978 58.100 0.218 0.000 1.080 184 Y CB 1.588 40.146 38.460 0.163 0.000 1.190 184 Y HN -0.229 nan 8.280 nan 0.000 0.446 185 K N 4.167 124.773 120.400 0.344 0.000 2.355 185 K HA 0.210 4.529 4.320 -0.001 0.000 0.270 185 K C -2.528 174.218 176.600 0.244 0.000 1.003 185 K CA -1.542 54.851 56.287 0.177 0.000 0.957 185 K CB 0.240 32.772 32.500 0.052 0.000 0.939 185 K HN 0.303 nan 8.250 nan 0.000 0.482 186 P HA -0.104 nan 4.420 nan 0.000 0.265 186 P C 0.785 178.105 177.300 0.033 0.000 1.193 186 P CA -0.027 63.068 63.100 -0.009 0.000 0.765 186 P CB 0.502 31.955 31.700 -0.410 0.000 0.823 187 V N 1.078 121.048 119.914 0.094 0.000 2.871 187 V HA -0.007 4.113 4.120 -0.001 0.000 0.256 187 V C 0.765 176.867 176.094 0.012 0.000 1.082 187 V CA 1.068 63.399 62.300 0.051 0.000 1.105 187 V CB -1.179 30.693 31.823 0.081 0.000 0.713 187 V HN 0.721 nan 8.190 nan 0.000 0.473 188 C N -0.986 118.314 119.300 -0.000 0.000 3.321 188 C HA 0.773 5.233 4.460 -0.001 0.000 0.329 188 C C -1.010 173.946 174.990 -0.057 0.000 1.394 188 C CA -0.719 58.290 59.018 -0.014 0.000 1.291 188 C CB 1.093 28.851 27.740 0.030 0.000 1.606 188 C HN 0.391 nan 8.230 nan 0.000 0.463 189 N N 1.253 119.927 118.700 -0.043 0.000 2.540 189 N HA 0.307 5.046 4.740 -0.001 0.000 0.275 189 N C -1.228 174.286 175.510 0.006 0.000 1.053 189 N CA 0.086 53.106 53.050 -0.051 0.000 0.876 189 N CB 1.604 40.069 38.487 -0.037 0.000 1.284 189 N HN 0.925 nan 8.380 nan 0.000 0.518 190 Q N 3.293 123.117 119.800 0.041 0.000 2.314 190 Q HA 0.503 4.842 4.340 -0.001 0.000 0.257 190 Q C -0.731 175.371 176.000 0.171 0.000 0.975 190 Q CA -0.515 55.358 55.803 0.116 0.000 0.933 190 Q CB 0.623 29.451 28.738 0.150 0.000 1.195 190 Q HN 0.487 nan 8.270 nan 0.000 0.426 191 V N 0.427 120.359 119.914 0.031 0.000 3.130 191 V HA 0.512 4.631 4.120 -0.001 0.000 0.310 191 V C -0.680 174.958 176.094 -0.761 0.000 1.158 191 V CA -1.228 60.973 62.300 -0.165 0.000 1.029 191 V CB 1.788 33.562 31.823 -0.082 0.000 1.057 191 V HN 0.851 nan 8.190 nan 0.000 0.436 192 E N 0.482 120.119 120.200 -0.938 0.000 2.366 192 E HA 0.400 4.749 4.350 -0.001 0.000 0.266 192 E C -0.972 175.482 176.600 -0.243 0.000 1.015 192 E CA -0.007 55.969 56.400 -0.707 0.000 0.906 192 E CB 0.713 30.480 29.700 0.112 0.000 0.979 192 E HN 0.990 nan 8.360 nan 0.000 0.443 193 C N 5.978 125.193 119.300 -0.143 0.000 2.832 193 C HA 0.564 5.023 4.460 -0.001 0.000 0.383 193 C C -1.747 173.254 174.990 0.018 0.000 1.046 193 C CA -0.386 58.524 59.018 -0.180 0.000 1.242 193 C CB -0.108 27.538 27.740 -0.157 0.000 1.693 193 C HN 1.057 nan 8.230 nan 0.000 0.497 194 H N 2.524 121.699 119.070 0.174 0.000 2.917 194 H HA 0.488 5.043 4.556 -0.001 0.000 0.299 194 H C -2.971 172.459 175.328 0.170 0.000 1.418 194 H CA -1.244 54.917 56.048 0.190 0.000 1.138 194 H CB 0.043 29.922 29.762 0.195 0.000 1.830 194 H HN 0.058 nan 8.280 nan 0.000 0.514 195 P HA -0.131 nan 4.420 nan 0.000 0.223 195 P C 0.334 177.777 177.300 0.238 0.000 1.144 195 P CA 1.324 64.421 63.100 -0.004 0.000 0.783 195 P CB -0.006 31.528 31.700 -0.277 0.000 0.771 196 Y N -2.986 117.575 120.300 0.435 0.000 2.511 196 Y HA 0.276 4.825 4.550 -0.002 0.000 0.279 196 Y C 0.753 176.797 175.900 0.240 0.000 1.157 196 Y CA -0.328 57.952 58.100 0.300 0.000 1.300 196 Y CB -0.184 38.443 38.460 0.279 0.000 1.052 196 Y HN -0.109 nan 8.280 nan 0.000 0.529 197 F N 1.506 121.431 119.950 -0.040 0.000 3.159 197 F HA 0.231 4.758 4.527 0.000 0.000 0.394 197 F C 0.316 175.978 175.800 -0.229 0.000 1.214 197 F CA -1.590 56.282 58.000 -0.215 0.000 1.241 197 F CB -0.318 38.467 39.000 -0.359 0.000 2.238 197 F HN -0.037 nan 8.300 nan 0.000 0.658 198 N N 1.641 120.273 118.700 -0.112 0.000 2.412 198 N HA -0.011 4.728 4.740 -0.001 0.000 0.184 198 N C 0.370 175.764 175.510 -0.193 0.000 1.101 198 N CA 0.398 53.404 53.050 -0.072 0.000 0.881 198 N CB 0.004 38.579 38.487 0.147 0.000 0.969 198 N HN 0.307 nan 8.380 nan 0.000 0.459 199 R N -0.733 119.554 120.500 -0.354 0.000 3.651 199 R HA -0.179 4.160 4.340 -0.001 0.000 0.292 199 R C 0.920 177.121 176.300 -0.165 0.000 1.161 199 R CA 0.817 56.708 56.100 -0.348 0.000 0.787 199 R CB -3.034 27.036 30.300 -0.383 0.000 1.249 199 R HN 0.449 nan 8.270 nan 0.000 0.476 200 S N 0.556 116.195 115.700 -0.102 0.000 2.365 200 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 200 S C 1.808 176.388 174.600 -0.034 0.000 1.039 200 S CA 2.006 60.176 58.200 -0.049 0.000 1.033 200 S CB 0.097 63.289 63.200 -0.015 0.000 0.887 200 S HN 0.598 nan 8.310 nan 0.000 0.447 201 K N 0.022 120.402 120.400 -0.034 0.000 2.057 201 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 201 K C 2.092 178.704 176.600 0.019 0.000 1.050 201 K CA 1.297 57.580 56.287 -0.007 0.000 0.935 201 K CB -0.415 32.074 32.500 -0.018 0.000 0.715 201 K HN 0.351 nan 8.250 nan 0.000 0.439 202 L N 0.999 122.212 121.223 -0.016 0.000 2.083 202 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 202 L C 1.979 178.888 176.870 0.064 0.000 1.083 202 L CA 1.330 56.185 54.840 0.026 0.000 0.752 202 L CB -0.658 41.377 42.059 -0.040 0.000 0.899 202 L HN 0.311 nan 8.230 nan 0.000 0.433 203 L N -0.335 120.884 121.223 -0.006 0.000 2.012 203 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 203 L C 2.089 178.958 176.870 -0.000 0.000 1.073 203 L CA 2.002 56.829 54.840 -0.021 0.000 0.748 203 L CB -1.103 40.920 42.059 -0.060 0.000 0.891 203 L HN 0.311 nan 8.230 nan 0.000 0.431 204 D N -0.966 119.445 120.400 0.017 0.000 2.123 204 D HA -0.252 4.387 4.640 -0.001 0.000 0.196 204 D C 2.034 178.362 176.300 0.048 0.000 0.992 204 D CA 1.608 55.621 54.000 0.022 0.000 0.833 204 D CB -0.383 40.435 40.800 0.031 0.000 0.954 204 D HN 0.409 nan 8.370 nan 0.000 0.455 205 F N 1.364 121.287 119.950 -0.045 0.000 2.069 205 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 205 F C 2.374 178.147 175.800 -0.046 0.000 1.113 205 F CA 1.179 59.154 58.000 -0.042 0.000 1.214 205 F CB -0.534 38.442 39.000 -0.041 0.000 0.978 205 F HN -0.008 nan 8.300 nan 0.000 0.474 206 C N 1.181 120.441 119.300 -0.067 0.000 2.413 206 C HA -0.198 4.261 4.460 -0.001 0.000 0.276 206 C C 2.755 177.621 174.990 -0.206 0.000 1.236 206 C CA 1.431 60.347 59.018 -0.170 0.000 1.735 206 C CB -1.155 26.562 27.740 -0.038 0.000 2.031 206 C HN 0.457 nan 8.230 nan 0.000 0.474 207 K N 1.271 121.590 120.400 -0.135 0.000 2.063 207 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 207 K C 2.181 178.692 176.600 -0.148 0.000 1.048 207 K CA 1.891 58.108 56.287 -0.117 0.000 0.928 207 K CB -0.414 32.039 32.500 -0.078 0.000 0.713 207 K HN 0.663 nan 8.250 nan 0.000 0.442 208 S N 0.833 116.421 115.700 -0.187 0.000 2.469 208 S HA -0.057 4.412 4.470 -0.001 0.000 0.238 208 S C 1.392 175.841 174.600 -0.251 0.000 0.998 208 S CA 0.919 59.003 58.200 -0.193 0.000 0.957 208 S CB 0.076 63.172 63.200 -0.174 0.000 0.764 208 S HN 0.096 nan 8.310 nan 0.000 0.514 209 K N 0.790 120.982 120.400 -0.347 0.000 2.414 209 K HA 0.191 4.510 4.320 -0.001 0.000 0.204 209 K C -0.066 176.412 176.600 -0.204 0.000 1.026 209 K CA 0.400 56.494 56.287 -0.322 0.000 1.108 209 K CB -0.094 32.100 32.500 -0.510 0.000 0.855 209 K HN 0.323 nan 8.250 nan 0.000 0.517 210 D N 1.095 121.398 120.400 -0.163 0.000 2.746 210 D HA -0.185 4.454 4.640 -0.001 0.000 0.236 210 D C -0.956 175.282 176.300 -0.104 0.000 1.129 210 D CA 0.494 54.427 54.000 -0.112 0.000 0.691 210 D CB -1.408 39.339 40.800 -0.088 0.000 1.077 210 D HN 0.296 nan 8.370 nan 0.000 0.432 211 I N 0.209 120.705 120.570 -0.123 0.000 2.406 211 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 211 I C 0.592 176.664 176.117 -0.074 0.000 0.999 211 I CA -1.194 60.047 61.300 -0.098 0.000 1.124 211 I CB 1.986 39.913 38.000 -0.122 0.000 1.289 211 I HN -0.251 nan 8.210 nan 0.000 0.441 212 V N 6.771 126.656 119.914 -0.049 0.000 2.555 212 V HA 0.112 4.231 4.120 -0.001 0.000 0.286 212 V C 0.077 176.156 176.094 -0.025 0.000 1.044 212 V CA -0.358 61.922 62.300 -0.035 0.000 1.026 212 V CB 1.377 33.188 31.823 -0.020 0.000 0.981 212 V HN 0.393 nan 8.190 nan 0.000 0.480 213 L N 6.614 127.820 121.223 -0.028 0.000 2.290 213 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 213 L C -0.261 176.605 176.870 -0.007 0.000 1.078 213 L CA 0.480 55.306 54.840 -0.023 0.000 0.815 213 L CB 1.387 43.420 42.059 -0.043 0.000 1.162 213 L HN 0.462 nan 8.230 nan 0.000 0.435 214 V N 5.287 125.212 119.914 0.018 0.000 2.384 214 V HA 0.656 4.775 4.120 -0.001 0.000 0.287 214 V C 0.239 176.361 176.094 0.048 0.000 1.020 214 V CA -0.704 61.628 62.300 0.053 0.000 0.850 214 V CB 1.293 33.180 31.823 0.106 0.000 0.987 214 V HN 0.903 nan 8.190 nan 0.000 0.436 215 A N 5.658 128.502 122.820 0.040 0.000 2.276 215 A HA 0.725 5.044 4.320 -0.001 0.000 0.300 215 A C -0.622 177.041 177.584 0.131 0.000 1.235 215 A CA -0.303 51.752 52.037 0.031 0.000 0.867 215 A CB 0.093 19.112 19.000 0.032 0.000 1.137 215 A HN 0.977 nan 8.150 nan 0.000 0.527 216 Y N 0.542 120.920 120.300 0.131 0.000 2.534 216 Y HA 0.589 5.139 4.550 -0.001 0.000 0.329 216 Y C 0.616 176.670 175.900 0.258 0.000 1.154 216 Y CA -1.305 56.888 58.100 0.156 0.000 1.192 216 Y CB 0.658 39.194 38.460 0.126 0.000 1.275 216 Y HN 0.777 nan 8.280 nan 0.000 0.491 217 S N -0.642 115.414 115.700 0.594 0.000 3.533 217 S HA -0.279 4.190 4.470 -0.001 0.000 0.347 217 S C 1.097 175.905 174.600 0.348 0.000 1.101 217 S CA 0.729 59.208 58.200 0.465 0.000 1.009 217 S CB -1.753 61.849 63.200 0.670 0.000 0.916 217 S HN 1.187 nan 8.310 nan 0.000 0.496 218 A N -0.044 122.937 122.820 0.268 0.000 2.070 218 A HA 0.125 4.444 4.320 -0.001 0.000 0.220 218 A C 1.567 179.244 177.584 0.154 0.000 1.159 218 A CA 1.275 53.451 52.037 0.231 0.000 0.656 218 A CB -0.236 18.866 19.000 0.171 0.000 0.800 218 A HN 0.656 nan 8.150 nan 0.000 0.453 219 L N -1.714 119.563 121.223 0.090 0.000 2.667 219 L HA 0.316 4.656 4.340 -0.001 0.000 0.232 219 L C 1.390 178.202 176.870 -0.097 0.000 1.138 219 L CA 0.461 55.308 54.840 0.011 0.000 0.921 219 L CB 0.081 42.155 42.059 0.024 0.000 1.180 219 L HN 0.513 nan 8.230 nan 0.000 0.487 220 G N 0.307 109.007 108.800 -0.167 0.000 2.163 220 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.213 220 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.213 220 G C 0.235 174.705 174.900 -0.717 0.000 0.991 220 G CA 0.408 45.210 45.100 -0.497 0.000 0.653 220 G HN 0.701 nan 8.290 nan 0.000 0.518 221 S N -2.236 113.302 115.700 -0.270 0.000 3.860 221 S HA -0.207 4.262 4.470 -0.001 0.000 0.712 221 S C 0.541 175.038 174.600 -0.172 0.000 1.287 221 S CA 1.251 59.358 58.200 -0.155 0.000 1.330 221 S CB -0.925 62.122 63.200 -0.254 0.000 0.442 221 S HN 1.199 nan 8.310 nan 0.000 0.798 222 Q N 0.769 120.523 119.800 -0.076 0.000 2.403 222 Q HA 0.239 4.579 4.340 -0.001 0.000 0.203 222 Q C 0.617 176.566 176.000 -0.085 0.000 0.932 222 Q CA 0.446 56.215 55.803 -0.058 0.000 0.945 222 Q CB -0.132 28.617 28.738 0.018 0.000 1.045 222 Q HN 0.646 nan 8.270 nan 0.000 0.511 223 R N 1.568 121.976 120.500 -0.154 0.000 3.525 223 R HA -0.143 4.196 4.340 -0.001 0.000 0.276 223 R C -0.567 175.697 176.300 -0.060 0.000 1.116 223 R CA 0.420 56.442 56.100 -0.130 0.000 0.745 223 R CB -1.752 28.473 30.300 -0.125 0.000 1.185 223 R HN 0.295 nan 8.270 nan 0.000 0.454 224 D N 1.346 121.736 120.400 -0.017 0.000 2.450 224 D HA -0.029 4.611 4.640 -0.001 0.000 0.247 224 D C 1.086 177.347 176.300 -0.065 0.000 1.162 224 D CA 0.204 54.212 54.000 0.014 0.000 0.879 224 D CB 0.865 41.777 40.800 0.186 0.000 1.163 224 D HN 0.012 nan 8.370 nan 0.000 0.472 225 K N 3.691 124.027 120.400 -0.107 0.000 2.360 225 K HA -0.127 4.192 4.320 -0.001 0.000 0.201 225 K C 1.785 178.244 176.600 -0.236 0.000 1.046 225 K CA 0.606 56.815 56.287 -0.130 0.000 0.945 225 K CB 0.002 32.437 32.500 -0.109 0.000 0.750 225 K HN 0.468 nan 8.250 nan 0.000 0.464 226 R N -1.087 119.138 120.500 -0.457 0.000 2.148 226 R HA -0.111 4.229 4.340 -0.001 0.000 0.227 226 R C 1.288 177.127 176.300 -0.767 0.000 1.103 226 R CA 1.547 57.130 56.100 -0.863 0.000 0.983 226 R CB 0.002 29.435 30.300 -1.445 0.000 0.874 226 R HN 0.351 nan 8.270 nan 0.000 0.451 227 W N -1.957 119.406 121.300 0.104 0.000 2.661 227 W HA 0.307 4.967 4.660 -0.001 0.000 0.288 227 W C -0.420 176.155 176.519 0.093 0.000 1.014 227 W CA -0.477 56.977 57.345 0.180 0.000 1.396 227 W CB 0.789 30.491 29.460 0.403 0.000 0.963 227 W HN -0.319 nan 8.180 nan 0.000 0.584 228 V N 1.788 121.792 119.914 0.150 0.000 2.540 228 V HA 0.177 4.296 4.120 -0.001 0.000 0.302 228 V C -0.635 175.492 176.094 0.056 0.000 1.035 228 V CA -0.761 61.597 62.300 0.096 0.000 0.873 228 V CB 1.737 33.571 31.823 0.017 0.000 0.992 228 V HN -0.183 nan 8.190 nan 0.000 0.428 229 D N 7.076 127.514 120.400 0.063 0.000 2.401 229 D HA 0.162 4.801 4.640 -0.001 0.000 0.254 229 D C -1.151 175.169 176.300 0.033 0.000 1.192 229 D CA -1.687 52.329 54.000 0.027 0.000 0.885 229 D CB 1.674 42.478 40.800 0.007 0.000 1.147 229 D HN 0.248 nan 8.370 nan 0.000 0.478 230 P HA -0.135 nan 4.420 nan 0.000 0.221 230 P C 0.647 177.957 177.300 0.016 0.000 1.145 230 P CA 0.696 63.802 63.100 0.009 0.000 0.795 230 P CB 0.320 32.014 31.700 -0.009 0.000 0.775 231 N N -0.287 118.418 118.700 0.008 0.000 2.396 231 N HA -0.024 4.716 4.740 -0.001 0.000 0.180 231 N C 0.452 175.968 175.510 0.010 0.000 1.028 231 N CA 0.523 53.574 53.050 0.001 0.000 0.893 231 N CB -0.327 38.151 38.487 -0.016 0.000 0.967 231 N HN 0.110 nan 8.380 nan 0.000 0.440 232 S N 2.551 118.272 115.700 0.035 0.000 2.546 232 S HA 0.106 4.576 4.470 -0.001 0.000 0.290 232 S C -2.208 172.461 174.600 0.116 0.000 1.290 232 S CA -0.762 57.470 58.200 0.052 0.000 1.069 232 S CB 0.632 63.913 63.200 0.136 0.000 0.846 232 S HN 0.108 nan 8.310 nan 0.000 0.495 233 P HA 0.031 nan 4.420 nan 0.000 0.264 233 P C -0.847 176.646 177.300 0.322 0.000 1.183 233 P CA -0.127 63.055 63.100 0.138 0.000 0.763 233 P CB 0.288 32.000 31.700 0.020 0.000 0.807 234 V N 5.363 125.409 119.914 0.220 0.000 2.405 234 V HA -0.022 4.097 4.120 -0.001 0.000 0.264 234 V C 1.786 177.977 176.094 0.161 0.000 1.048 234 V CA 0.048 62.438 62.300 0.149 0.000 0.966 234 V CB 0.435 32.290 31.823 0.053 0.000 1.015 234 V HN 0.570 nan 8.190 nan 0.000 0.477 235 L N 5.734 127.017 121.223 0.101 0.000 2.013 235 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 235 L C 1.884 178.686 176.870 -0.113 0.000 1.073 235 L CA 2.093 56.858 54.840 -0.125 0.000 0.753 235 L CB -0.232 41.679 42.059 -0.246 0.000 0.890 235 L HN 0.624 nan 8.230 nan 0.000 0.432 236 L N -0.871 120.310 121.223 -0.069 0.000 2.622 236 L HA -0.088 4.252 4.340 -0.001 0.000 0.233 236 L C 1.650 178.512 176.870 -0.014 0.000 1.156 236 L CA 0.560 55.373 54.840 -0.045 0.000 0.866 236 L CB -0.511 41.527 42.059 -0.035 0.000 0.980 236 L HN 0.407 nan 8.230 nan 0.000 0.448 237 E N -0.468 119.738 120.200 0.010 0.000 2.474 237 E HA -0.023 4.327 4.350 -0.001 0.000 0.195 237 E C 0.070 176.699 176.600 0.050 0.000 1.039 237 E CA -0.252 56.166 56.400 0.030 0.000 0.881 237 E CB 0.264 29.988 29.700 0.040 0.000 0.970 237 E HN 0.315 nan 8.360 nan 0.000 0.486 238 D N 1.767 122.197 120.400 0.050 0.000 2.450 238 D HA -0.029 4.610 4.640 -0.001 0.000 0.247 238 D C -1.227 175.103 176.300 0.050 0.000 1.162 238 D CA -1.532 52.519 54.000 0.085 0.000 0.879 238 D CB 1.081 41.913 40.800 0.055 0.000 1.163 238 D HN -0.121 nan 8.370 nan 0.000 0.472 239 P HA -0.162 nan 4.420 nan 0.000 0.220 239 P C 1.372 178.690 177.300 0.031 0.000 1.148 239 P CA 0.540 63.662 63.100 0.037 0.000 0.803 239 P CB 0.229 31.951 31.700 0.037 0.000 0.782 240 V N 0.445 120.381 119.914 0.036 0.000 2.307 240 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 240 V C 2.801 178.905 176.094 0.016 0.000 1.045 240 V CA 1.496 63.812 62.300 0.026 0.000 1.024 240 V CB -1.177 30.662 31.823 0.028 0.000 0.651 240 V HN 0.011 nan 8.190 nan 0.000 0.449 241 L N -0.541 120.681 121.223 -0.001 0.000 2.083 241 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 241 L C 2.705 179.581 176.870 0.011 0.000 1.083 241 L CA 1.705 56.541 54.840 -0.006 0.000 0.752 241 L CB -0.817 41.218 42.059 -0.041 0.000 0.899 241 L HN 0.507 nan 8.230 nan 0.000 0.433 242 C N 0.228 119.534 119.300 0.010 0.000 2.429 242 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 242 C C 3.123 178.120 174.990 0.012 0.000 1.262 242 C CA 0.798 59.822 59.018 0.010 0.000 1.733 242 C CB -0.681 27.066 27.740 0.010 0.000 2.010 242 C HN 0.556 nan 8.230 nan 0.000 0.483 243 A N 0.266 123.096 122.820 0.016 0.000 1.902 243 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 243 A C 2.204 179.801 177.584 0.022 0.000 1.181 243 A CA 1.717 53.762 52.037 0.013 0.000 0.623 243 A CB -0.673 18.336 19.000 0.015 0.000 0.818 243 A HN 0.673 nan 8.150 nan 0.000 0.443 244 L N -0.860 120.394 121.223 0.052 0.000 2.093 244 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 244 L C 3.093 180.042 176.870 0.131 0.000 1.085 244 L CA 0.914 55.826 54.840 0.121 0.000 0.755 244 L CB -0.541 41.610 42.059 0.154 0.000 0.904 244 L HN 0.438 nan 8.230 nan 0.000 0.435 245 A N 0.276 123.130 122.820 0.058 0.000 1.908 245 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 245 A C 2.332 179.910 177.584 -0.010 0.000 1.181 245 A CA 1.786 53.828 52.037 0.009 0.000 0.627 245 A CB -0.343 18.652 19.000 -0.009 0.000 0.818 245 A HN 0.316 nan 8.150 nan 0.000 0.445 246 K N -0.412 119.982 120.400 -0.010 0.000 2.057 246 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 246 K C 2.234 178.803 176.600 -0.051 0.000 1.049 246 K CA 1.591 57.862 56.287 -0.027 0.000 0.931 246 K CB -0.164 32.323 32.500 -0.020 0.000 0.714 246 K HN 0.541 nan 8.250 nan 0.000 0.440 247 K N 0.474 120.830 120.400 -0.073 0.000 2.063 247 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 247 K C 1.511 177.948 176.600 -0.272 0.000 1.048 247 K CA 1.495 57.672 56.287 -0.184 0.000 0.928 247 K CB 0.013 32.365 32.500 -0.247 0.000 0.713 247 K HN 0.302 nan 8.250 nan 0.000 0.442 248 H N 0.198 119.231 119.070 -0.061 0.000 2.551 248 H HA 0.151 4.706 4.556 -0.002 0.000 0.271 248 H C -0.157 175.071 175.328 -0.165 0.000 0.984 248 H CA 0.267 56.251 56.048 -0.107 0.000 1.164 248 H CB 0.492 30.155 29.762 -0.165 0.000 1.437 248 H HN 0.169 nan 8.280 nan 0.000 0.550 249 K N 1.367 121.738 120.400 -0.048 0.000 3.257 249 K HA -0.191 4.128 4.320 -0.001 0.000 0.270 249 K C 0.198 176.722 176.600 -0.128 0.000 0.984 249 K CA 0.337 56.583 56.287 -0.069 0.000 0.739 249 K CB -0.319 32.153 32.500 -0.047 0.000 1.351 249 K HN 0.230 nan 8.250 nan 0.000 0.463 250 R N -0.639 119.756 120.500 -0.175 0.000 3.412 250 R HA 0.467 4.807 4.340 -0.001 0.000 0.216 250 R C 0.555 176.778 176.300 -0.128 0.000 1.677 250 R CA 0.082 56.031 56.100 -0.252 0.000 0.931 250 R CB 0.160 30.095 30.300 -0.608 0.000 2.019 250 R HN 0.321 nan 8.270 nan 0.000 0.537 251 T N -2.084 112.409 114.554 -0.103 0.000 2.906 251 T HA 0.389 4.738 4.350 -0.001 0.000 0.295 251 T C -2.323 172.370 174.700 -0.011 0.000 1.075 251 T CA -1.822 60.256 62.100 -0.036 0.000 1.005 251 T CB 2.533 71.395 68.868 -0.010 0.000 1.136 251 T HN 0.035 nan 8.240 nan 0.000 0.498 252 P HA -0.069 nan 4.420 nan 0.000 0.216 252 P C 1.689 179.002 177.300 0.021 0.000 1.150 252 P CA 1.707 64.811 63.100 0.007 0.000 0.843 252 P CB -0.265 31.433 31.700 -0.005 0.000 0.787 253 A N -0.585 122.251 122.820 0.027 0.000 1.883 253 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 253 A C 2.251 179.884 177.584 0.082 0.000 1.186 253 A CA 1.553 53.619 52.037 0.048 0.000 0.624 253 A CB -1.688 17.344 19.000 0.054 0.000 0.822 253 A HN 0.123 nan 8.150 nan 0.000 0.444 254 L N -0.214 121.065 121.223 0.093 0.000 2.083 254 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 254 L C 2.394 179.432 176.870 0.280 0.000 1.083 254 L CA 0.752 55.698 54.840 0.178 0.000 0.752 254 L CB -0.471 41.678 42.059 0.150 0.000 0.899 254 L HN 0.346 nan 8.230 nan 0.000 0.433 255 I N 0.177 120.868 120.570 0.201 0.000 2.179 255 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 255 I C 2.829 179.036 176.117 0.150 0.000 1.088 255 I CA 1.698 63.123 61.300 0.207 0.000 1.357 255 I CB -1.580 36.489 38.000 0.115 0.000 1.051 255 I HN 0.194 nan 8.210 nan 0.000 0.409 256 A N 0.934 123.814 122.820 0.100 0.000 1.933 256 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 256 A C 2.418 180.092 177.584 0.151 0.000 1.175 256 A CA 1.215 53.313 52.037 0.102 0.000 0.628 256 A CB -0.727 18.307 19.000 0.056 0.000 0.814 256 A HN 0.406 nan 8.150 nan 0.000 0.444 257 L N -1.481 119.805 121.223 0.105 0.000 2.072 257 L HA -0.112 4.227 4.340 -0.001 0.000 0.205 257 L C 2.733 179.593 176.870 -0.018 0.000 1.079 257 L CA 1.546 56.415 54.840 0.049 0.000 0.752 257 L CB -0.416 41.656 42.059 0.022 0.000 0.906 257 L HN 0.338 nan 8.230 nan 0.000 0.436 258 R N -0.244 120.238 120.500 -0.030 0.000 2.092 258 R HA -0.235 4.105 4.340 -0.001 0.000 0.231 258 R C 2.309 178.563 176.300 -0.076 0.000 1.119 258 R CA 1.429 57.420 56.100 -0.182 0.000 0.970 258 R CB -0.856 29.210 30.300 -0.390 0.000 0.864 258 R HN 0.309 nan 8.270 nan 0.000 0.440 259 Y N 1.047 121.300 120.300 -0.079 0.000 2.114 259 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 259 Y C 1.850 177.720 175.900 -0.051 0.000 1.165 259 Y CA 2.179 60.251 58.100 -0.048 0.000 1.148 259 Y CB -0.234 38.221 38.460 -0.008 0.000 0.972 259 Y HN 0.151 nan 8.280 nan 0.000 0.504 260 Q N 0.250 119.974 119.800 -0.127 0.000 2.050 260 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 260 Q C 2.540 178.420 176.000 -0.201 0.000 0.980 260 Q CA 1.812 57.481 55.803 -0.224 0.000 0.840 260 Q CB -0.725 27.975 28.738 -0.065 0.000 0.898 260 Q HN 0.570 nan 8.270 nan 0.000 0.424 261 L N 0.666 121.795 121.223 -0.157 0.000 2.042 261 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 261 L C 2.400 179.187 176.870 -0.139 0.000 1.076 261 L CA 1.318 56.075 54.840 -0.139 0.000 0.749 261 L CB -0.474 41.480 42.059 -0.175 0.000 0.893 261 L HN 0.304 nan 8.230 nan 0.000 0.432 262 Q N -0.017 119.684 119.800 -0.166 0.000 2.369 262 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 262 Q C 1.782 177.689 176.000 -0.154 0.000 0.963 262 Q CA 0.643 56.362 55.803 -0.140 0.000 0.894 262 Q CB 0.083 28.750 28.738 -0.118 0.000 0.965 262 Q HN 0.589 nan 8.270 nan 0.000 0.475 263 R N -0.813 119.549 120.500 -0.229 0.000 2.359 263 R HA 0.197 4.536 4.340 -0.001 0.000 0.231 263 R C 0.684 176.895 176.300 -0.149 0.000 0.913 263 R CA 0.674 56.645 56.100 -0.215 0.000 1.075 263 R CB 0.197 30.294 30.300 -0.339 0.000 1.087 263 R HN 0.099 nan 8.270 nan 0.000 0.515 264 G N 1.027 109.755 108.800 -0.121 0.000 2.160 264 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 264 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 264 G C -0.216 174.638 174.900 -0.077 0.000 1.022 264 G CA 0.132 45.184 45.100 -0.081 0.000 0.741 264 G HN 0.190 nan 8.290 nan 0.000 0.508 265 V N 0.521 120.377 119.914 -0.096 0.000 2.435 265 V HA 0.531 4.651 4.120 -0.001 0.000 0.290 265 V C 0.971 177.040 176.094 -0.042 0.000 1.030 265 V CA -0.868 61.386 62.300 -0.075 0.000 0.881 265 V CB 1.884 33.643 31.823 -0.107 0.000 0.983 265 V HN 0.238 nan 8.190 nan 0.000 0.445 266 V N 5.634 125.543 119.914 -0.008 0.000 2.614 266 V HA 0.263 4.382 4.120 -0.001 0.000 0.291 266 V C 0.131 176.241 176.094 0.026 0.000 1.049 266 V CA 0.066 62.382 62.300 0.026 0.000 1.038 266 V CB 1.581 33.441 31.823 0.062 0.000 0.980 266 V HN 0.600 nan 8.190 nan 0.000 0.481 267 V N 7.089 127.017 119.914 0.023 0.000 2.540 267 V HA 0.544 4.663 4.120 -0.001 0.000 0.302 267 V C -0.327 175.790 176.094 0.039 0.000 1.035 267 V CA -0.520 61.799 62.300 0.032 0.000 0.873 267 V CB 1.827 33.661 31.823 0.019 0.000 0.992 267 V HN 0.725 nan 8.190 nan 0.000 0.428 268 L N 5.545 126.803 121.223 0.058 0.000 2.360 268 L HA 0.893 5.232 4.340 -0.001 0.000 0.271 268 L C 0.101 177.033 176.870 0.104 0.000 1.057 268 L CA -0.508 54.365 54.840 0.055 0.000 0.803 268 L CB 1.694 43.782 42.059 0.049 0.000 1.207 268 L HN 0.743 nan 8.230 nan 0.000 0.445 269 A N 2.408 125.292 122.820 0.107 0.000 2.414 269 A HA 0.432 4.751 4.320 -0.001 0.000 0.286 269 A C -0.996 176.567 177.584 -0.035 0.000 1.073 269 A CA -0.662 51.440 52.037 0.108 0.000 0.727 269 A CB 1.401 20.544 19.000 0.237 0.000 1.215 269 A HN 0.535 nan 8.150 nan 0.000 0.430 270 K N 1.680 122.034 120.400 -0.076 0.000 2.201 270 K HA 0.610 4.930 4.320 -0.001 0.000 0.278 270 K C -0.855 175.737 176.600 -0.013 0.000 1.027 270 K CA 0.146 56.315 56.287 -0.198 0.000 0.909 270 K CB 1.210 33.620 32.500 -0.151 0.000 1.062 270 K HN 0.718 nan 8.250 nan 0.000 0.465 271 S N 3.942 119.699 115.700 0.095 0.000 2.543 271 S HA 0.408 4.878 4.470 -0.001 0.000 0.271 271 S C -1.168 173.696 174.600 0.439 0.000 1.148 271 S CA -0.562 57.783 58.200 0.241 0.000 0.914 271 S CB 0.547 63.882 63.200 0.224 0.000 1.096 271 S HN 0.522 nan 8.310 nan 0.000 0.471 272 Y N 2.929 123.273 120.300 0.073 0.000 2.658 272 Y HA 0.434 4.983 4.550 -0.002 0.000 0.276 272 Y C 0.850 176.788 175.900 0.063 0.000 1.167 272 Y CA -0.660 57.488 58.100 0.081 0.000 1.230 272 Y CB 0.227 38.702 38.460 0.024 0.000 1.144 272 Y HN 0.610 nan 8.280 nan 0.000 0.529 273 N N 0.978 119.790 118.700 0.186 0.000 2.407 273 N HA 0.035 4.774 4.740 -0.001 0.000 0.277 273 N C 0.954 176.518 175.510 0.090 0.000 0.995 273 N CA 0.129 53.248 53.050 0.115 0.000 0.903 273 N CB 1.390 39.937 38.487 0.100 0.000 1.218 273 N HN 0.384 nan 8.380 nan 0.000 0.487 274 E N 2.313 122.548 120.200 0.057 0.000 2.097 274 E HA -0.266 4.084 4.350 -0.001 0.000 0.196 274 E C 1.308 177.944 176.600 0.059 0.000 1.000 274 E CA 1.430 57.855 56.400 0.042 0.000 0.804 274 E CB 0.184 29.898 29.700 0.023 0.000 0.740 274 E HN 0.633 nan 8.360 nan 0.000 0.454 275 Q N 0.520 120.356 119.800 0.059 0.000 2.050 275 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 275 Q C 2.196 178.245 176.000 0.082 0.000 0.980 275 Q CA 1.482 57.321 55.803 0.060 0.000 0.840 275 Q CB -0.022 28.745 28.738 0.048 0.000 0.898 275 Q HN 0.296 nan 8.270 nan 0.000 0.424 276 R N -0.170 120.387 120.500 0.094 0.000 2.092 276 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 276 R C 2.490 178.894 176.300 0.174 0.000 1.119 276 R CA 1.107 57.279 56.100 0.119 0.000 0.970 276 R CB -0.285 30.081 30.300 0.111 0.000 0.864 276 R HN 0.306 nan 8.270 nan 0.000 0.440 277 I N 0.636 121.317 120.570 0.184 0.000 2.163 277 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 277 I C 2.507 178.801 176.117 0.295 0.000 1.085 277 I CA 1.546 62.998 61.300 0.254 0.000 1.347 277 I CB -0.248 37.825 38.000 0.121 0.000 1.044 277 I HN 0.142 nan 8.210 nan 0.000 0.408 278 R N 0.066 120.670 120.500 0.173 0.000 2.092 278 R HA -0.200 4.139 4.340 -0.001 0.000 0.231 278 R C 2.316 178.689 176.300 0.121 0.000 1.119 278 R CA 1.268 57.447 56.100 0.132 0.000 0.970 278 R CB -0.357 29.992 30.300 0.082 0.000 0.864 278 R HN 0.479 nan 8.270 nan 0.000 0.440 279 Q N 0.746 120.618 119.800 0.120 0.000 2.084 279 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 279 Q C 1.332 177.403 176.000 0.119 0.000 0.978 279 Q CA 1.465 57.329 55.803 0.102 0.000 0.844 279 Q CB 0.064 28.855 28.738 0.088 0.000 0.898 279 Q HN 0.259 nan 8.270 nan 0.000 0.426 280 N N 0.259 119.065 118.700 0.177 0.000 2.309 280 N HA -0.125 4.614 4.740 -0.001 0.000 0.182 280 N C 1.745 177.294 175.510 0.065 0.000 1.018 280 N CA 1.331 54.492 53.050 0.185 0.000 0.876 280 N CB -0.213 38.488 38.487 0.356 0.000 0.972 280 N HN 0.361 nan 8.380 nan 0.000 0.434 281 V N -1.159 118.754 119.914 -0.001 0.000 3.078 281 V HA -0.085 4.034 4.120 -0.001 0.000 0.265 281 V C 1.500 177.627 176.094 0.054 0.000 1.122 281 V CA 1.113 63.362 62.300 -0.085 0.000 1.141 281 V CB -0.786 30.953 31.823 -0.140 0.000 0.735 281 V HN 0.150 nan 8.190 nan 0.000 0.498 282 Q N -0.028 119.816 119.800 0.073 0.000 2.515 282 Q HA 0.052 4.391 4.340 -0.001 0.000 0.212 282 Q C 2.164 178.257 176.000 0.154 0.000 0.970 282 Q CA 0.957 56.837 55.803 0.127 0.000 0.941 282 Q CB 0.102 28.914 28.738 0.123 0.000 0.998 282 Q HN 0.625 nan 8.270 nan 0.000 0.518 283 V N -0.099 119.804 119.914 -0.018 0.000 2.568 283 V HA -0.228 3.892 4.120 -0.001 0.000 0.253 283 V C 1.100 176.948 176.094 -0.410 0.000 1.072 283 V CA 1.597 63.769 62.300 -0.213 0.000 1.084 283 V CB -0.290 31.285 31.823 -0.414 0.000 0.676 283 V HN 0.331 nan 8.190 nan 0.000 0.469 284 F N 0.228 120.147 119.950 -0.051 0.000 2.811 284 F HA 0.172 4.697 4.527 -0.003 0.000 0.301 284 F C 2.122 177.899 175.800 -0.039 0.000 1.151 284 F CA 0.584 58.537 58.000 -0.078 0.000 1.412 284 F CB -0.151 38.812 39.000 -0.062 0.000 1.113 284 F HN 0.276 nan 8.300 nan 0.000 0.579 285 E N -0.422 119.884 120.200 0.177 0.000 2.474 285 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 285 E C -0.146 176.617 176.600 0.271 0.000 1.039 285 E CA 0.070 56.598 56.400 0.213 0.000 0.881 285 E CB 0.293 30.127 29.700 0.223 0.000 0.970 285 E HN 0.414 nan 8.360 nan 0.000 0.486 286 F N -1.627 118.325 119.950 0.004 0.000 2.745 286 F HA 0.522 5.049 4.527 0.000 0.000 0.316 286 F C -1.430 174.336 175.800 -0.058 0.000 1.155 286 F CA -1.254 56.733 58.000 -0.020 0.000 0.937 286 F CB 1.191 40.167 39.000 -0.039 0.000 1.361 286 F HN -0.407 nan 8.300 nan 0.000 0.472 287 Q N 1.369 121.113 119.800 -0.094 0.000 2.423 287 Q HA 0.633 4.972 4.340 -0.001 0.000 0.278 287 Q C -1.645 174.274 176.000 -0.135 0.000 1.097 287 Q CA -1.132 54.548 55.803 -0.204 0.000 0.809 287 Q CB 3.472 32.175 28.738 -0.058 0.000 1.391 287 Q HN 0.680 nan 8.270 nan 0.000 0.428 288 L N 1.211 122.351 121.223 -0.139 0.000 2.322 288 L HA 0.452 4.792 4.340 -0.001 0.000 0.279 288 L C 0.699 177.605 176.870 0.059 0.000 1.036 288 L CA -0.664 54.162 54.840 -0.024 0.000 0.807 288 L CB 1.521 43.585 42.059 0.008 0.000 1.226 288 L HN 0.750 nan 8.230 nan 0.000 0.433 289 T N -0.971 113.665 114.554 0.136 0.000 2.754 289 T HA 0.317 4.666 4.350 -0.001 0.000 0.286 289 T C 1.257 176.007 174.700 0.084 0.000 0.997 289 T CA -0.069 62.094 62.100 0.106 0.000 0.982 289 T CB 1.369 70.308 68.868 0.119 0.000 1.027 289 T HN 0.641 nan 8.240 nan 0.000 0.529 290 A N 0.526 123.384 122.820 0.064 0.000 1.940 290 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 290 A C 2.185 179.809 177.584 0.067 0.000 1.176 290 A CA 1.872 53.943 52.037 0.057 0.000 0.631 290 A CB -1.092 17.933 19.000 0.042 0.000 0.814 290 A HN 0.927 nan 8.150 nan 0.000 0.446 291 E N 0.343 120.584 120.200 0.067 0.000 2.107 291 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 291 E C 1.552 178.200 176.600 0.079 0.000 0.982 291 E CA 1.147 57.585 56.400 0.065 0.000 0.809 291 E CB -0.218 29.515 29.700 0.055 0.000 0.756 291 E HN 0.555 nan 8.360 nan 0.000 0.459 292 D N 0.064 120.528 120.400 0.105 0.000 2.104 292 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 292 D C 1.784 178.152 176.300 0.113 0.000 0.994 292 D CA 1.064 55.140 54.000 0.126 0.000 0.830 292 D CB -0.141 40.771 40.800 0.188 0.000 0.959 292 D HN 0.135 nan 8.370 nan 0.000 0.452 293 M N 0.400 120.075 119.600 0.126 0.000 2.159 293 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 293 M C 2.110 178.499 176.300 0.148 0.000 1.063 293 M CA 1.061 56.465 55.300 0.173 0.000 1.110 293 M CB -0.798 31.890 32.600 0.148 0.000 1.374 293 M HN 0.019 nan 8.290 nan 0.000 0.411 294 K N 0.296 120.756 120.400 0.100 0.000 2.057 294 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 294 K C 1.982 178.618 176.600 0.060 0.000 1.049 294 K CA 1.479 57.812 56.287 0.078 0.000 0.931 294 K CB -0.018 32.518 32.500 0.060 0.000 0.714 294 K HN 0.222 nan 8.250 nan 0.000 0.440 295 A N 1.274 124.125 122.820 0.052 0.000 1.902 295 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 295 A C 2.060 179.645 177.584 0.002 0.000 1.181 295 A CA 1.568 53.625 52.037 0.033 0.000 0.623 295 A CB -0.562 18.460 19.000 0.038 0.000 0.818 295 A HN 0.355 nan 8.150 nan 0.000 0.443 296 I N -0.292 120.258 120.570 -0.035 0.000 2.252 296 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 296 I C 1.761 177.775 176.117 -0.172 0.000 1.102 296 I CA 1.289 62.471 61.300 -0.196 0.000 1.385 296 I CB -0.483 37.251 38.000 -0.443 0.000 1.064 296 I HN 0.190 nan 8.210 nan 0.000 0.414 297 D N 1.190 121.588 120.400 -0.004 0.000 2.182 297 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 297 D C 2.210 178.544 176.300 0.057 0.000 0.986 297 D CA 1.495 55.545 54.000 0.085 0.000 0.847 297 D CB -0.444 40.436 40.800 0.132 0.000 0.942 297 D HN 0.408 nan 8.370 nan 0.000 0.467 298 G N 0.156 108.981 108.800 0.042 0.000 2.535 298 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.218 298 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.218 298 G C 1.560 176.498 174.900 0.062 0.000 1.122 298 G CA 0.081 45.209 45.100 0.047 0.000 0.769 298 G HN 0.290 nan 8.290 nan 0.000 0.549 299 L N -0.082 121.186 121.223 0.075 0.000 2.492 299 L HA 0.134 4.473 4.340 -0.001 0.000 0.223 299 L C 0.757 177.761 176.870 0.223 0.000 1.132 299 L CA -0.353 54.589 54.840 0.170 0.000 0.850 299 L CB -0.169 42.007 42.059 0.194 0.000 0.966 299 L HN 0.014 nan 8.230 nan 0.000 0.454 300 D N 1.742 122.233 120.400 0.151 0.000 2.531 300 D HA -0.066 4.573 4.640 -0.001 0.000 0.239 300 D C 0.985 177.348 176.300 0.105 0.000 1.144 300 D CA 0.536 54.629 54.000 0.154 0.000 0.869 300 D CB 0.546 41.411 40.800 0.109 0.000 1.160 300 D HN 0.266 nan 8.370 nan 0.000 0.484 301 R N 1.909 122.468 120.500 0.099 0.000 2.534 301 R HA 0.153 4.492 4.340 -0.001 0.000 0.438 301 R C 0.218 176.502 176.300 -0.026 0.000 0.913 301 R CA -0.628 55.467 56.100 -0.008 0.000 1.130 301 R CB -0.515 29.705 30.300 -0.133 0.000 1.611 301 R HN 0.238 nan 8.270 nan 0.000 0.571 302 N N 1.299 120.045 118.700 0.077 0.000 2.740 302 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 302 N C -1.097 174.250 175.510 -0.271 0.000 1.062 302 N CA 0.602 53.678 53.050 0.042 0.000 0.704 302 N CB -0.729 37.768 38.487 0.017 0.000 0.968 302 N HN 0.643 nan 8.380 nan 0.000 0.547 303 L N 2.427 123.479 121.223 -0.285 0.000 2.287 303 L HA 0.271 4.610 4.340 -0.001 0.000 0.280 303 L C 0.034 176.516 176.870 -0.647 0.000 1.055 303 L CA -0.950 53.599 54.840 -0.484 0.000 0.863 303 L CB 0.104 41.938 42.059 -0.375 0.000 1.245 303 L HN 0.315 nan 8.230 nan 0.000 0.432 304 H N 1.749 120.277 119.070 -0.902 0.000 2.723 304 H HA 0.167 4.722 4.556 -0.002 0.000 0.294 304 H C 0.010 175.258 175.328 -0.133 0.000 1.079 304 H CA -0.625 55.046 56.048 -0.628 0.000 1.411 304 H CB 0.390 29.609 29.762 -0.905 0.000 1.439 304 H HN 0.425 nan 8.280 nan 0.000 0.474 305 Y N 1.974 122.415 120.300 0.235 0.000 2.165 305 Y HA -0.103 4.446 4.550 -0.002 0.000 0.286 305 Y C 0.493 176.497 175.900 0.173 0.000 1.155 305 Y CA 0.925 59.095 58.100 0.117 0.000 1.164 305 Y CB -0.235 38.244 38.460 0.031 0.000 0.978 305 Y HN 0.534 nan 8.280 nan 0.000 0.513 306 F N 1.495 121.808 119.950 0.606 0.000 2.494 306 F HA 0.176 4.702 4.527 -0.002 0.000 0.369 306 F C 0.324 176.638 175.800 0.857 0.000 1.098 306 F CA 0.130 58.542 58.000 0.686 0.000 1.154 306 F CB 0.104 39.435 39.000 0.551 0.000 1.103 306 F HN -0.049 nan 8.300 nan 0.000 0.549 307 N N 2.244 121.431 118.700 0.813 0.000 2.839 307 N HA 0.103 4.843 4.740 -0.001 0.000 0.230 307 N C -1.600 174.019 175.510 0.182 0.000 1.388 307 N CA -0.157 53.228 53.050 0.558 0.000 0.747 307 N CB 1.039 39.696 38.487 0.283 0.000 1.411 307 N HN 0.362 nan 8.380 nan 0.000 0.556 308 S N 1.038 116.598 115.700 -0.234 0.000 2.536 308 S HA 0.366 4.836 4.470 -0.001 0.000 0.287 308 S C 0.439 174.721 174.600 -0.530 0.000 1.101 308 S CA -0.490 57.465 58.200 -0.408 0.000 0.950 308 S CB 0.987 63.976 63.200 -0.352 0.000 1.056 308 S HN 0.272 nan 8.310 nan 0.000 0.481 309 D N 2.378 122.623 120.400 -0.259 0.000 2.228 309 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 309 D C 1.724 177.916 176.300 -0.179 0.000 0.988 309 D CA 1.390 55.278 54.000 -0.188 0.000 0.864 309 D CB -0.170 40.572 40.800 -0.097 0.000 0.928 309 D HN 0.491 nan 8.370 nan 0.000 0.469 310 S N -0.378 115.210 115.700 -0.187 0.000 2.419 310 S HA -0.147 4.322 4.470 -0.001 0.000 0.235 310 S C 1.356 176.012 174.600 0.093 0.000 1.019 310 S CA 1.070 59.278 58.200 0.013 0.000 0.982 310 S CB -0.121 63.221 63.200 0.236 0.000 0.789 310 S HN 0.518 nan 8.310 nan 0.000 0.490 311 F N -1.735 118.279 119.950 0.106 0.000 2.880 311 F HA 0.676 5.203 4.527 -0.001 0.000 0.346 311 F C 1.563 177.236 175.800 -0.211 0.000 1.054 311 F CA -0.415 57.611 58.000 0.043 0.000 1.151 311 F CB -0.440 38.611 39.000 0.085 0.000 1.066 311 F HN 0.016 nan 8.300 nan 0.000 0.566 312 A N 0.272 122.877 122.820 -0.358 0.000 2.125 312 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 312 A C 1.974 179.230 177.584 -0.547 0.000 1.156 312 A CA 1.767 53.287 52.037 -0.860 0.000 0.671 312 A CB -0.857 17.846 19.000 -0.495 0.000 0.794 312 A HN 0.352 nan 8.150 nan 0.000 0.459 313 S N -1.030 114.531 115.700 -0.232 0.000 2.540 313 S HA 0.091 4.560 4.470 -0.001 0.000 0.218 313 S C 0.493 175.021 174.600 -0.121 0.000 0.977 313 S CA -0.560 57.557 58.200 -0.139 0.000 0.918 313 S CB -0.265 62.874 63.200 -0.102 0.000 0.806 313 S HN 0.704 nan 8.310 nan 0.000 0.496 314 H N 3.686 122.679 119.070 -0.129 0.000 2.964 314 H HA 0.070 4.626 4.556 -0.001 0.000 0.328 314 H C -1.755 173.475 175.328 -0.163 0.000 1.030 314 H CA -1.023 54.937 56.048 -0.148 0.000 1.445 314 H CB 1.273 31.035 29.762 0.001 0.000 1.449 314 H HN 0.054 nan 8.280 nan 0.000 0.581 315 P HA -0.139 nan 4.420 nan 0.000 0.219 315 P C 0.687 178.014 177.300 0.045 0.000 1.146 315 P CA 1.101 64.079 63.100 -0.203 0.000 0.808 315 P CB 0.520 31.991 31.700 -0.381 0.000 0.779 316 N N -1.704 117.191 118.700 0.326 0.000 2.238 316 N HA 0.016 4.755 4.740 -0.001 0.000 0.222 316 N C -0.320 175.183 175.510 -0.012 0.000 1.133 316 N CA -0.692 52.419 53.050 0.102 0.000 0.854 316 N CB -0.680 37.824 38.487 0.028 0.000 1.041 316 N HN 0.028 nan 8.380 nan 0.000 0.510 317 Y N 2.705 122.979 120.300 -0.044 0.000 2.802 317 Y HA 0.077 4.627 4.550 -0.000 0.000 0.333 317 Y C -1.269 174.517 175.900 -0.189 0.000 1.244 317 Y CA -1.242 56.780 58.100 -0.130 0.000 1.558 317 Y CB 0.887 39.355 38.460 0.015 0.000 1.233 317 Y HN 0.167 nan 8.280 nan 0.000 0.547 318 P HA -0.072 nan 4.420 nan 0.000 0.231 318 P C -0.818 176.152 177.300 -0.550 0.000 1.168 318 P CA 0.830 63.562 63.100 -0.614 0.000 0.779 318 P CB 0.218 31.538 31.700 -0.633 0.000 0.844 319 Y N 0.357 120.159 120.300 -0.831 0.000 2.299 319 Y HA 0.302 4.851 4.550 -0.002 0.000 0.326 319 Y C 1.126 176.922 175.900 -0.174 0.000 1.164 319 Y CA -1.314 56.494 58.100 -0.487 0.000 1.234 319 Y CB 0.539 38.625 38.460 -0.624 0.000 1.219 319 Y HN -0.235 nan 8.280 nan 0.000 0.497 320 S N 3.669 119.459 115.700 0.150 0.000 2.464 320 S HA 0.230 4.699 4.470 -0.001 0.000 0.313 320 S C -0.510 174.199 174.600 0.182 0.000 1.078 320 S CA -0.770 57.516 58.200 0.142 0.000 1.096 320 S CB -0.204 63.046 63.200 0.084 0.000 1.032 320 S HN 0.487 nan 8.310 nan 0.000 0.498 321 D N 0.000 120.546 120.400 0.244 0.000 6.856 321 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 321 D CA 0.000 54.139 54.000 0.232 0.000 0.868 321 D CB 0.000 41.004 40.800 0.340 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683