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 3bjr_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXQVIKQK LTATCAQLTG YLHXXXXXXX XTNLPAIIIV PGGSYTHIPV DATA SEQUENCE AQAESLAXAF AGHGYQAFYL EYTLLTDQQP LGLAPVLDLG RAVNLLRQHA DATA SEQUENCE AEWHIDPQQI TPAGFSVGGH IVALYNDYWA TRVATELNVT PAXLKPNNVV DATA SEQUENCE LGYPVISPLL GFXXXXXXXX TWTPTPNELA ADQHVNSDNQ PTFIWTTADD DATA SEQUENCE PIVPATNTLA YATALATAKI PYELHVFKHG PHGLALANAQ TAWKXXXXXX DATA SEQUENCE XVAHWLTLAL EWLADNR 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.815 175.800 0.025 0.000 0.967 -2 F CA 0.000 58.064 58.000 0.107 0.000 1.383 -2 F CB 0.000 39.102 39.000 0.170 0.000 1.145 -1 Q N 2.055 121.831 119.800 -0.040 0.000 2.489 -1 Q HA 0.458 4.796 4.340 -0.003 0.000 0.231 -1 Q C 1.017 177.005 176.000 -0.020 0.000 1.273 -1 Q CA 0.805 56.592 55.803 -0.027 0.000 0.898 -1 Q CB 0.667 29.385 28.738 -0.033 0.000 1.545 -1 Q HN 1.761 nan 8.270 nan 0.000 0.538 3 V N 3.769 123.597 119.914 -0.143 0.000 2.439 3 V HA 0.833 4.951 4.120 -0.003 0.000 0.282 3 V C 0.565 176.479 176.094 -0.300 0.000 1.039 3 V CA -0.106 62.024 62.300 -0.282 0.000 0.913 3 V CB 0.958 32.676 31.823 -0.174 0.000 0.983 3 V HN 1.125 nan 8.190 nan 0.000 0.460 4 I N 1.654 121.964 120.570 -0.433 0.000 2.689 4 I HA 0.740 4.908 4.170 -0.003 0.000 0.299 4 I C -0.829 175.098 176.117 -0.317 0.000 1.059 4 I CA -0.893 60.217 61.300 -0.316 0.000 1.055 4 I CB 2.408 40.208 38.000 -0.335 0.000 1.243 4 I HN 0.425 nan 8.210 nan 0.000 0.425 5 K N 3.767 124.056 120.400 -0.185 0.000 2.443 5 K HA 0.518 4.836 4.320 -0.003 0.000 0.252 5 K C -1.438 175.124 176.600 -0.064 0.000 0.933 5 K CA -0.701 55.496 56.287 -0.149 0.000 0.792 5 K CB 2.523 34.948 32.500 -0.125 0.000 1.185 5 K HN 0.644 nan 8.250 nan 0.000 0.425 6 Q N 2.554 122.331 119.800 -0.039 0.000 2.263 6 Q HA 0.177 4.515 4.340 -0.003 0.000 0.262 6 Q C -1.655 174.357 176.000 0.019 0.000 0.984 6 Q CA -0.612 55.201 55.803 0.017 0.000 0.813 6 Q CB 1.634 30.419 28.738 0.079 0.000 1.299 6 Q HN 0.413 nan 8.270 nan 0.000 0.428 7 K N 4.299 124.712 120.400 0.022 0.000 2.298 7 K HA 0.335 4.653 4.320 -0.003 0.000 0.280 7 K C -0.771 175.855 176.600 0.042 0.000 1.032 7 K CA -0.295 56.009 56.287 0.028 0.000 0.958 7 K CB 0.520 33.035 32.500 0.025 0.000 0.978 7 K HN 0.733 nan 8.250 nan 0.000 0.472 8 L N 2.453 123.705 121.223 0.049 0.000 2.399 8 L HA 0.208 4.546 4.340 -0.003 0.000 0.266 8 L C 0.565 177.467 176.870 0.054 0.000 1.114 8 L CA -0.602 54.272 54.840 0.058 0.000 0.804 8 L CB 1.455 43.552 42.059 0.064 0.000 1.146 8 L HN 0.674 nan 8.230 nan 0.000 0.451 9 T N 1.587 116.174 114.554 0.056 0.000 2.907 9 T HA 0.305 4.653 4.350 -0.003 0.000 0.298 9 T C 0.724 175.455 174.700 0.052 0.000 1.017 9 T CA 0.534 62.664 62.100 0.050 0.000 1.118 9 T CB 1.085 69.982 68.868 0.049 0.000 0.948 9 T HN 0.847 nan 8.240 nan 0.000 0.531 10 A N 1.824 124.672 122.820 0.046 0.000 2.832 10 A HA -0.094 4.224 4.320 -0.003 0.000 0.280 10 A C 0.686 178.302 177.584 0.053 0.000 1.464 10 A CA 1.294 53.359 52.037 0.047 0.000 0.804 10 A CB -2.143 16.886 19.000 0.048 0.000 1.020 10 A HN 1.036 nan 8.150 nan 0.000 0.563 11 T N -3.382 111.204 114.554 0.052 0.000 2.830 11 T HA 0.392 4.740 4.350 -0.003 0.000 0.322 11 T C 0.600 175.332 174.700 0.053 0.000 1.501 11 T CA 0.316 62.450 62.100 0.058 0.000 1.036 11 T CB 0.819 69.730 68.868 0.071 0.000 1.379 11 T HN 0.789 nan 8.240 nan 0.000 0.493 12 C N 2.596 121.928 119.300 0.054 0.000 2.618 12 C HA 0.631 5.089 4.460 -0.003 0.000 0.264 12 C C 1.615 176.637 174.990 0.053 0.000 1.334 12 C CA 0.131 59.178 59.018 0.048 0.000 1.731 12 C CB -1.738 26.029 27.740 0.045 0.000 1.852 12 C HN 0.880 nan 8.230 nan 0.000 0.566 13 A N 1.001 123.863 122.820 0.069 0.000 2.445 13 A HA 0.437 4.755 4.320 -0.003 0.000 0.242 13 A C -0.053 177.566 177.584 0.059 0.000 1.075 13 A CA 0.422 52.507 52.037 0.079 0.000 0.777 13 A CB 0.147 19.214 19.000 0.112 0.000 1.013 13 A HN 0.574 nan 8.150 nan 0.000 0.493 14 Q N 1.298 121.128 119.800 0.050 0.000 2.285 14 Q HA 0.588 4.926 4.340 -0.003 0.000 0.269 14 Q C -1.912 174.091 176.000 0.005 0.000 1.030 14 Q CA -0.425 55.392 55.803 0.024 0.000 0.788 14 Q CB 1.436 30.183 28.738 0.015 0.000 1.266 14 Q HN 0.665 nan 8.270 nan 0.000 0.438 15 L N 3.026 124.240 121.223 -0.016 0.000 2.309 15 L HA 0.727 5.065 4.340 -0.003 0.000 0.282 15 L C -0.892 175.871 176.870 -0.177 0.000 1.036 15 L CA 0.296 55.109 54.840 -0.045 0.000 0.806 15 L CB 2.106 44.182 42.059 0.028 0.000 1.220 15 L HN 0.821 nan 8.230 nan 0.000 0.429 16 T N 3.530 117.839 114.554 -0.408 0.000 2.829 16 T HA 0.792 5.140 4.350 -0.003 0.000 0.280 16 T C -0.199 174.089 174.700 -0.687 0.000 0.999 16 T CA -0.485 61.205 62.100 -0.684 0.000 0.983 16 T CB 1.504 69.634 68.868 -1.230 0.000 0.968 16 T HN 0.818 nan 8.240 nan 0.000 0.446 17 G N 1.338 109.620 108.800 -0.865 0.000 2.524 17 G HA2 0.634 4.593 3.960 -0.003 0.000 0.310 17 G HA3 0.634 4.593 3.960 -0.003 0.000 0.310 17 G C -1.965 172.197 174.900 -1.230 0.000 1.279 17 G CA -0.576 43.751 45.100 -1.288 0.000 0.974 17 G HN 0.597 nan 8.290 nan 0.000 0.484 18 Y N 0.981 120.848 120.300 -0.722 0.000 2.338 18 Y HA 0.506 5.054 4.550 -0.003 0.000 0.328 18 Y C 0.073 175.689 175.900 -0.474 0.000 0.965 18 Y CA -0.723 57.106 58.100 -0.450 0.000 1.208 18 Y CB 1.841 40.131 38.460 -0.284 0.000 1.132 18 Y HN 0.212 nan 8.280 nan 0.000 0.469 19 L N 4.175 125.225 121.223 -0.289 0.000 2.341 19 L HA 0.488 4.826 4.340 -0.003 0.000 0.278 19 L C 0.253 177.046 176.870 -0.129 0.000 1.005 19 L CA -0.940 53.781 54.840 -0.198 0.000 0.818 19 L CB 1.238 43.184 42.059 -0.188 0.000 1.259 19 L HN 0.643 nan 8.230 nan 0.000 0.418 30 N N -0.044 118.693 118.700 0.062 0.000 2.370 30 N HA 0.773 5.511 4.740 -0.003 0.000 0.303 30 N C -0.938 174.606 175.510 0.056 0.000 1.103 30 N CA -0.753 52.358 53.050 0.102 0.000 0.848 30 N CB 1.445 39.990 38.487 0.096 0.000 1.235 30 N HN 0.673 nan 8.380 nan 0.000 0.496 31 L N 1.960 123.233 121.223 0.084 0.000 2.330 31 L HA 0.620 4.958 4.340 -0.003 0.000 0.271 31 L C -2.048 174.844 176.870 0.037 0.000 1.013 31 L CA -1.986 52.867 54.840 0.021 0.000 0.816 31 L CB 2.049 44.129 42.059 0.037 0.000 1.287 31 L HN 0.300 nan 8.230 nan 0.000 0.435 32 P HA 0.191 nan 4.420 nan 0.000 0.272 32 P C -1.315 176.108 177.300 0.205 0.000 1.230 32 P CA -0.306 62.805 63.100 0.019 0.000 0.788 32 P CB 1.041 32.649 31.700 -0.153 0.000 0.949 33 A N 2.509 125.513 122.820 0.307 0.000 2.393 33 A HA 0.681 4.999 4.320 -0.003 0.000 0.306 33 A C -0.746 177.025 177.584 0.311 0.000 1.050 33 A CA -0.676 51.585 52.037 0.374 0.000 0.724 33 A CB 0.968 20.170 19.000 0.336 0.000 1.248 33 A HN 0.356 nan 8.150 nan 0.000 0.424 34 I N 2.347 123.084 120.570 0.279 0.000 2.441 34 I HA 0.407 4.575 4.170 -0.003 0.000 0.295 34 I C -0.634 175.584 176.117 0.169 0.000 0.994 34 I CA -0.437 60.891 61.300 0.047 0.000 1.144 34 I CB 1.567 39.382 38.000 -0.307 0.000 1.314 34 I HN 0.527 nan 8.210 nan 0.000 0.445 35 I N 6.292 126.917 120.570 0.091 0.000 2.390 35 I HA 0.299 4.467 4.170 -0.003 0.000 0.283 35 I C -0.028 176.179 176.117 0.149 0.000 1.016 35 I CA -0.569 60.814 61.300 0.139 0.000 1.151 35 I CB 1.336 39.351 38.000 0.026 0.000 1.293 35 I HN 0.210 nan 8.210 nan 0.000 0.458 36 I N 7.055 127.769 120.570 0.239 0.000 2.452 36 I HA 0.100 4.268 4.170 -0.003 0.000 0.287 36 I C 0.205 176.502 176.117 0.299 0.000 1.079 36 I CA -0.122 61.359 61.300 0.302 0.000 1.387 36 I CB 1.038 39.215 38.000 0.294 0.000 1.404 36 I HN 0.191 nan 8.210 nan 0.000 0.522 37 V N 9.662 129.762 119.914 0.311 0.000 2.294 37 V HA 0.258 4.377 4.120 -0.003 0.000 0.272 37 V C -1.833 174.482 176.094 0.369 0.000 1.027 37 V CA -1.382 61.102 62.300 0.307 0.000 0.823 37 V CB 1.028 32.952 31.823 0.168 0.000 1.030 37 V HN 0.610 nan 8.190 nan 0.000 0.457 38 P HA 0.317 nan 4.420 nan 0.000 0.289 38 P C 0.434 177.853 177.300 0.197 0.000 1.299 38 P CA 0.045 63.259 63.100 0.190 0.000 0.766 38 P CB 1.210 32.900 31.700 -0.017 0.000 1.226 39 G N -2.149 106.685 108.800 0.057 0.000 2.582 39 G HA2 0.458 4.416 3.960 -0.003 0.000 0.232 39 G HA3 0.458 4.416 3.960 -0.003 0.000 0.232 39 G C 0.455 175.266 174.900 -0.148 0.000 1.458 39 G CA -0.294 44.801 45.100 -0.009 0.000 1.062 39 G HN 0.781 nan 8.290 nan 0.000 0.566 40 G N -2.804 105.884 108.800 -0.187 0.000 2.227 40 G HA2 0.053 4.011 3.960 -0.003 0.000 0.168 40 G HA3 0.053 4.011 3.960 -0.003 0.000 0.168 40 G C 0.701 175.531 174.900 -0.117 0.000 1.006 40 G CA 0.638 45.536 45.100 -0.335 0.000 0.684 40 G HN 1.732 nan 8.290 nan 0.000 0.489 41 S N -1.487 114.119 115.700 -0.157 0.000 3.358 41 S HA -0.338 4.130 4.470 -0.003 0.000 0.309 41 S C 1.048 175.648 174.600 0.000 0.000 1.247 41 S CA 1.759 59.903 58.200 -0.094 0.000 0.961 41 S CB -1.766 61.465 63.200 0.052 0.000 1.074 41 S HN 1.886 nan 8.310 nan 0.000 0.625 42 Y N -2.546 117.834 120.300 0.134 0.000 4.668 42 Y HA -0.307 4.241 4.550 -0.003 0.000 0.234 42 Y C 1.682 177.639 175.900 0.095 0.000 1.056 42 Y CA 1.425 59.611 58.100 0.144 0.000 2.025 42 Y CB -2.858 35.668 38.460 0.110 0.000 1.613 42 Y HN 0.753 nan 8.280 nan 0.000 0.653 43 T N -3.111 111.551 114.554 0.181 0.000 3.015 43 T HA 0.365 4.713 4.350 -0.003 0.000 0.250 43 T C 0.297 175.115 174.700 0.197 0.000 1.057 43 T CA 1.047 63.253 62.100 0.178 0.000 1.066 43 T CB 0.221 69.190 68.868 0.169 0.000 0.959 43 T HN 0.749 nan 8.240 nan 0.000 0.488 44 H N -1.312 117.746 119.070 -0.020 0.000 2.967 44 H HA 0.646 5.200 4.556 -0.003 0.000 0.318 44 H C -1.859 173.399 175.328 -0.116 0.000 1.375 44 H CA -1.449 54.567 56.048 -0.054 0.000 1.132 44 H CB 0.539 30.276 29.762 -0.041 0.000 1.848 44 H HN -0.035 nan 8.280 nan 0.000 0.524 45 I N 2.505 122.849 120.570 -0.377 0.000 2.362 45 I HA 0.247 4.415 4.170 -0.003 0.000 0.289 45 I C -2.384 173.525 176.117 -0.346 0.000 0.994 45 I CA -2.486 58.531 61.300 -0.472 0.000 1.158 45 I CB 1.477 39.273 38.000 -0.341 0.000 1.315 45 I HN 0.563 nan 8.210 nan 0.000 0.451 46 P HA 0.137 nan 4.420 nan 0.000 0.268 46 P C 0.971 178.168 177.300 -0.172 0.000 1.541 46 P CA -0.072 62.952 63.100 -0.126 0.000 1.093 46 P CB 0.970 32.621 31.700 -0.081 0.000 1.551 47 V N 3.587 123.417 119.914 -0.140 0.000 2.343 47 V HA -0.270 3.849 4.120 -0.003 0.000 0.247 47 V C 2.574 178.527 176.094 -0.235 0.000 1.051 47 V CA 2.629 64.793 62.300 -0.226 0.000 1.036 47 V CB -1.228 30.547 31.823 -0.079 0.000 0.654 47 V HN 0.466 nan 8.190 nan 0.000 0.451 48 A N -0.792 121.960 122.820 -0.113 0.000 1.933 48 A HA -0.298 4.020 4.320 -0.003 0.000 0.218 48 A C 2.266 179.792 177.584 -0.096 0.000 1.175 48 A CA 2.052 54.043 52.037 -0.078 0.000 0.628 48 A CB -0.521 18.458 19.000 -0.034 0.000 0.814 48 A HN 0.610 nan 8.150 nan 0.000 0.444 49 Q N -0.386 119.345 119.800 -0.114 0.000 2.050 49 Q HA -0.145 4.194 4.340 -0.003 0.000 0.202 49 Q C 2.222 178.108 176.000 -0.191 0.000 0.980 49 Q CA 1.677 57.406 55.803 -0.122 0.000 0.840 49 Q CB -0.359 28.305 28.738 -0.124 0.000 0.898 49 Q HN 0.573 nan 8.270 nan 0.000 0.424 50 A N 1.169 123.811 122.820 -0.297 0.000 1.865 50 A HA -0.270 4.048 4.320 -0.003 0.000 0.217 50 A C 1.942 179.342 177.584 -0.306 0.000 1.191 50 A CA 1.802 53.598 52.037 -0.402 0.000 0.623 50 A CB -0.857 17.664 19.000 -0.798 0.000 0.826 50 A HN 0.668 nan 8.150 nan 0.000 0.444 51 E N -0.463 119.534 120.200 -0.339 0.000 2.077 51 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 51 E C 2.220 178.806 176.600 -0.023 0.000 0.989 51 E CA 1.410 57.791 56.400 -0.031 0.000 0.800 51 E CB -0.201 29.515 29.700 0.027 0.000 0.746 51 E HN 0.561 nan 8.360 nan 0.000 0.452 52 S N -0.037 115.665 115.700 0.003 0.000 2.368 52 S HA -0.114 4.354 4.470 -0.003 0.000 0.225 52 S C 2.028 176.710 174.600 0.137 0.000 1.030 52 S CA 1.069 59.352 58.200 0.139 0.000 0.999 52 S CB -0.263 63.044 63.200 0.178 0.000 0.844 52 S HN 0.341 nan 8.310 nan 0.000 0.459 53 L N 1.200 122.436 121.223 0.023 0.000 2.141 53 L HA 0.104 4.442 4.340 -0.003 0.000 0.209 53 L C 1.736 178.674 176.870 0.113 0.000 1.094 53 L CA 0.444 55.278 54.840 -0.011 0.000 0.763 53 L CB -0.820 41.093 42.059 -0.244 0.000 0.908 53 L HN 0.342 nan 8.230 nan 0.000 0.437 57 F N 1.056 120.861 119.950 -0.241 0.000 2.317 57 F HA 0.313 4.839 4.527 -0.002 0.000 0.293 57 F C 2.755 178.655 175.800 0.168 0.000 1.085 57 F CA 1.433 59.386 58.000 -0.077 0.000 1.390 57 F CB -0.195 38.688 39.000 -0.195 0.000 1.077 57 F HN 0.278 nan 8.300 nan 0.000 0.517 58 A N 0.389 123.383 122.820 0.289 0.000 1.917 58 A HA -0.158 4.161 4.320 -0.003 0.000 0.219 58 A C 2.480 180.256 177.584 0.321 0.000 1.182 58 A CA 1.928 54.148 52.037 0.306 0.000 0.633 58 A CB -1.641 17.400 19.000 0.070 0.000 0.819 58 A HN 0.401 nan 8.150 nan 0.000 0.448 59 G N -2.184 106.686 108.800 0.117 0.000 2.559 59 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.216 59 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.216 59 G C 0.712 175.473 174.900 -0.232 0.000 1.126 59 G CA 0.967 46.046 45.100 -0.034 0.000 0.778 59 G HN 0.749 nan 8.290 nan 0.000 0.543 60 H N -1.260 117.889 119.070 0.131 0.000 2.481 60 H HA 0.424 4.978 4.556 -0.003 0.000 0.273 60 H C 1.352 176.794 175.328 0.190 0.000 1.145 60 H CA -0.098 56.030 56.048 0.133 0.000 0.964 60 H CB 0.416 30.235 29.762 0.095 0.000 1.722 60 H HN 0.226 nan 8.280 nan 0.000 0.573 61 G N 0.108 108.990 108.800 0.137 0.000 2.149 61 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.235 61 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.235 61 G C -0.648 174.172 174.900 -0.132 0.000 1.018 61 G CA -0.353 44.686 45.100 -0.102 0.000 0.728 61 G HN 0.344 nan 8.290 nan 0.000 0.508 62 Y N -0.182 120.243 120.300 0.207 0.000 2.468 62 Y HA 0.604 5.152 4.550 -0.003 0.000 0.342 62 Y C 0.582 176.679 175.900 0.328 0.000 1.021 62 Y CA -1.020 57.228 58.100 0.248 0.000 1.079 62 Y CB 1.299 39.923 38.460 0.273 0.000 1.226 62 Y HN 0.098 nan 8.280 nan 0.000 0.460 63 Q N 1.940 121.989 119.800 0.414 0.000 2.286 63 Q HA 0.585 4.923 4.340 -0.003 0.000 0.257 63 Q C -0.718 175.453 176.000 0.284 0.000 0.941 63 Q CA -0.302 55.681 55.803 0.300 0.000 0.912 63 Q CB 1.513 30.434 28.738 0.306 0.000 1.192 63 Q HN 0.721 nan 8.270 nan 0.000 0.410 64 A N 3.397 126.270 122.820 0.087 0.000 2.343 64 A HA 0.789 5.107 4.320 -0.003 0.000 0.316 64 A C -1.208 176.355 177.584 -0.036 0.000 1.104 64 A CA -0.506 51.634 52.037 0.170 0.000 0.768 64 A CB 0.734 19.873 19.000 0.232 0.000 1.213 64 A HN 0.531 nan 8.150 nan 0.000 0.456 65 F N 0.579 120.597 119.950 0.113 0.000 2.579 65 F HA 0.687 5.213 4.527 -0.003 0.000 0.324 65 F C -0.268 175.622 175.800 0.151 0.000 1.058 65 F CA -0.529 57.483 58.000 0.021 0.000 0.944 65 F CB 1.896 40.861 39.000 -0.057 0.000 1.245 65 F HN 0.638 nan 8.300 nan 0.000 0.477 66 Y N 0.536 120.974 120.300 0.231 0.000 2.477 66 Y HA 0.778 5.325 4.550 -0.003 0.000 0.347 66 Y C -1.801 174.178 175.900 0.132 0.000 0.981 66 Y CA -1.900 56.303 58.100 0.172 0.000 1.033 66 Y CB 1.194 39.740 38.460 0.143 0.000 1.245 66 Y HN 0.509 nan 8.280 nan 0.000 0.455 67 L N 3.708 125.138 121.223 0.344 0.000 2.265 67 L HA 0.467 4.805 4.340 -0.003 0.000 0.289 67 L C -0.686 176.317 176.870 0.222 0.000 1.033 67 L CA -0.460 54.525 54.840 0.242 0.000 0.814 67 L CB 1.192 43.390 42.059 0.232 0.000 1.203 67 L HN 0.795 nan 8.230 nan 0.000 0.423 68 E N 5.755 126.038 120.200 0.138 0.000 1.963 68 E HA 0.166 4.514 4.350 -0.003 0.000 0.274 68 E C -1.140 175.456 176.600 -0.007 0.000 1.061 68 E CA -0.312 56.077 56.400 -0.018 0.000 0.847 68 E CB 0.168 29.887 29.700 0.031 0.000 1.083 68 E HN 0.553 nan 8.360 nan 0.000 0.402 69 Y N -0.203 120.144 120.300 0.078 0.000 2.295 69 Y HA 0.293 4.841 4.550 -0.003 0.000 0.331 69 Y C 0.763 176.709 175.900 0.076 0.000 1.311 69 Y CA -1.336 56.809 58.100 0.076 0.000 1.430 69 Y CB -0.160 38.353 38.460 0.089 0.000 1.339 69 Y HN -0.013 nan 8.280 nan 0.000 0.552 70 T N 3.034 117.775 114.554 0.310 0.000 2.908 70 T HA 0.258 4.607 4.350 -0.003 0.000 0.301 70 T C -0.002 174.855 174.700 0.261 0.000 1.019 70 T CA 0.026 62.246 62.100 0.200 0.000 1.152 70 T CB -0.237 68.710 68.868 0.132 0.000 0.966 70 T HN 0.467 nan 8.240 nan 0.000 0.540 71 L N 2.696 124.013 121.223 0.156 0.000 2.298 71 L HA 0.456 4.794 4.340 -0.003 0.000 0.268 71 L C 1.603 178.536 176.870 0.106 0.000 1.010 71 L CA -1.033 53.908 54.840 0.169 0.000 0.812 71 L CB 0.819 42.938 42.059 0.100 0.000 1.331 71 L HN 0.521 nan 8.230 nan 0.000 0.450 72 L N -0.121 121.168 121.223 0.110 0.000 2.131 72 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 72 L C 2.462 179.351 176.870 0.031 0.000 1.092 72 L CA 1.771 56.639 54.840 0.047 0.000 0.759 72 L CB -0.632 41.463 42.059 0.059 0.000 0.903 72 L HN 0.926 nan 8.230 nan 0.000 0.435 73 T N -4.511 110.071 114.554 0.046 0.000 2.995 73 T HA -0.120 4.228 4.350 -0.003 0.000 0.269 73 T C 1.367 176.082 174.700 0.026 0.000 1.091 73 T CA 1.020 63.140 62.100 0.033 0.000 1.128 73 T CB -0.229 68.661 68.868 0.037 0.000 0.891 73 T HN 0.290 nan 8.240 nan 0.000 0.492 74 D N 1.041 121.460 120.400 0.032 0.000 2.183 74 D HA 0.053 4.691 4.640 -0.003 0.000 0.205 74 D C 1.021 177.330 176.300 0.016 0.000 0.962 74 D CA 0.791 54.808 54.000 0.028 0.000 0.849 74 D CB 0.244 41.068 40.800 0.040 0.000 0.978 74 D HN 0.580 nan 8.370 nan 0.000 0.488 75 Q N 0.077 119.879 119.800 0.004 0.000 2.327 75 Q HA 0.265 4.603 4.340 -0.003 0.000 0.265 75 Q C -1.940 174.027 176.000 -0.054 0.000 0.993 75 Q CA -0.507 55.284 55.803 -0.020 0.000 0.885 75 Q CB 2.038 30.764 28.738 -0.021 0.000 1.379 75 Q HN -0.156 nan 8.270 nan 0.000 0.408 76 Q N 3.808 123.574 119.800 -0.058 0.000 2.285 76 Q HA 0.501 4.839 4.340 -0.003 0.000 0.269 76 Q C -2.338 173.609 176.000 -0.088 0.000 1.030 76 Q CA -1.754 53.997 55.803 -0.087 0.000 0.788 76 Q CB 1.884 30.590 28.738 -0.054 0.000 1.266 76 Q HN 0.653 nan 8.270 nan 0.000 0.438 77 P HA 0.026 nan 4.420 nan 0.000 0.271 77 P C 0.448 177.523 177.300 -0.377 0.000 1.218 77 P CA -0.420 62.516 63.100 -0.273 0.000 0.780 77 P CB 0.936 32.419 31.700 -0.361 0.000 0.901 78 L N 1.790 122.794 121.223 -0.366 0.000 2.079 78 L HA -0.023 4.315 4.340 -0.003 0.000 0.210 78 L C 1.446 178.022 176.870 -0.490 0.000 1.081 78 L CA 2.596 57.229 54.840 -0.345 0.000 0.752 78 L CB -1.433 40.412 42.059 -0.356 0.000 0.896 78 L HN 0.989 nan 8.230 nan 0.000 0.433 79 G N -1.352 106.945 108.800 -0.837 0.000 2.528 79 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.262 79 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.262 79 G C 0.175 174.778 174.900 -0.494 0.000 1.200 79 G CA 0.107 44.470 45.100 -1.228 0.000 0.951 79 G HN 0.230 nan 8.290 nan 0.000 0.566 80 L N 2.054 123.162 121.223 -0.191 0.000 2.872 80 L HA 0.599 4.937 4.340 -0.003 0.000 0.245 80 L C 2.650 179.509 176.870 -0.019 0.000 1.211 80 L CA 1.478 56.260 54.840 -0.097 0.000 1.013 80 L CB 0.021 42.057 42.059 -0.038 0.000 1.326 80 L HN 0.967 nan 8.230 nan 0.000 0.525 81 A N 0.636 123.427 122.820 -0.049 0.000 1.917 81 A HA -0.126 4.193 4.320 -0.003 0.000 0.219 81 A C -0.251 177.359 177.584 0.044 0.000 1.182 81 A CA 1.842 53.889 52.037 0.017 0.000 0.633 81 A CB -1.457 17.545 19.000 0.003 0.000 0.819 81 A HN 0.341 nan 8.150 nan 0.000 0.448 82 P HA -0.058 nan 4.420 nan 0.000 0.220 82 P C 1.474 178.771 177.300 -0.006 0.000 1.148 82 P CA 1.009 64.103 63.100 -0.009 0.000 0.803 82 P CB -0.038 31.556 31.700 -0.176 0.000 0.782 83 V N -0.647 119.290 119.914 0.038 0.000 2.379 83 V HA -0.178 3.940 4.120 -0.003 0.000 0.245 83 V C 2.371 178.613 176.094 0.246 0.000 1.044 83 V CA 1.461 63.858 62.300 0.161 0.000 1.036 83 V CB -1.148 30.800 31.823 0.209 0.000 0.664 83 V HN 0.068 nan 8.190 nan 0.000 0.453 84 L N -0.240 121.099 121.223 0.194 0.000 2.017 84 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 84 L C 2.443 179.407 176.870 0.157 0.000 1.073 84 L CA 1.582 56.540 54.840 0.196 0.000 0.745 84 L CB -0.834 41.321 42.059 0.160 0.000 0.894 84 L HN 0.317 nan 8.230 nan 0.000 0.432 85 D N 0.213 120.686 120.400 0.121 0.000 2.133 85 D HA -0.212 4.426 4.640 -0.003 0.000 0.195 85 D C 2.063 178.403 176.300 0.067 0.000 0.997 85 D CA 1.210 55.273 54.000 0.106 0.000 0.840 85 D CB -0.189 40.693 40.800 0.137 0.000 0.947 85 D HN 0.142 nan 8.370 nan 0.000 0.452 86 L N 0.896 122.130 121.223 0.020 0.000 2.046 86 L HA -0.002 4.336 4.340 -0.003 0.000 0.208 86 L C 2.187 178.938 176.870 -0.198 0.000 1.077 86 L CA 2.105 56.855 54.840 -0.149 0.000 0.747 86 L CB -1.027 40.841 42.059 -0.319 0.000 0.896 86 L HN 0.043 nan 8.230 nan 0.000 0.432 87 G N -0.668 108.164 108.800 0.054 0.000 2.418 87 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 87 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 87 G C 1.740 176.724 174.900 0.141 0.000 1.158 87 G CA 0.785 46.052 45.100 0.280 0.000 0.771 87 G HN 0.421 nan 8.290 nan 0.000 0.545 88 R N 0.503 121.067 120.500 0.107 0.000 2.096 88 R HA 0.024 4.362 4.340 -0.003 0.000 0.235 88 R C 2.988 179.319 176.300 0.052 0.000 1.127 88 R CA 1.095 57.244 56.100 0.083 0.000 0.968 88 R CB -0.332 30.017 30.300 0.082 0.000 0.861 88 R HN 0.367 nan 8.270 nan 0.000 0.440 89 A N 0.694 123.524 122.820 0.017 0.000 1.873 89 A HA -0.092 4.227 4.320 -0.003 0.000 0.215 89 A C 2.362 179.911 177.584 -0.059 0.000 1.186 89 A CA 1.247 53.268 52.037 -0.026 0.000 0.616 89 A CB -0.481 18.489 19.000 -0.050 0.000 0.823 89 A HN 0.100 nan 8.150 nan 0.000 0.442 90 V N 0.982 120.859 119.914 -0.061 0.000 2.295 90 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 90 V C 2.469 178.567 176.094 0.008 0.000 1.049 90 V CA 2.331 64.606 62.300 -0.042 0.000 1.024 90 V CB -1.141 30.675 31.823 -0.011 0.000 0.648 90 V HN 0.731 nan 8.190 nan 0.000 0.447 91 N N 0.245 118.973 118.700 0.046 0.000 2.104 91 N HA -0.183 4.555 4.740 -0.003 0.000 0.190 91 N C 1.633 177.160 175.510 0.028 0.000 1.024 91 N CA 1.586 54.664 53.050 0.045 0.000 0.853 91 N CB -0.327 38.199 38.487 0.066 0.000 1.008 91 N HN 0.376 nan 8.380 nan 0.000 0.424 92 L N -0.149 121.108 121.223 0.056 0.000 2.056 92 L HA -0.002 4.336 4.340 -0.003 0.000 0.207 92 L C 1.872 178.819 176.870 0.130 0.000 1.078 92 L CA 1.241 56.155 54.840 0.123 0.000 0.749 92 L CB -0.668 41.487 42.059 0.159 0.000 0.901 92 L HN 0.161 nan 8.230 nan 0.000 0.433 93 L N -0.431 120.842 121.223 0.083 0.000 2.012 93 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 93 L C 2.736 179.642 176.870 0.059 0.000 1.073 93 L CA 1.751 56.657 54.840 0.110 0.000 0.748 93 L CB -0.807 41.213 42.059 -0.064 0.000 0.891 93 L HN 0.214 nan 8.230 nan 0.000 0.431 94 R N -0.879 119.623 120.500 0.004 0.000 2.096 94 R HA -0.161 4.178 4.340 -0.003 0.000 0.235 94 R C 2.211 178.451 176.300 -0.099 0.000 1.127 94 R CA 1.257 57.341 56.100 -0.026 0.000 0.968 94 R CB -0.323 29.965 30.300 -0.020 0.000 0.861 94 R HN 0.560 nan 8.270 nan 0.000 0.440 95 Q N -0.654 119.049 119.800 -0.163 0.000 2.170 95 Q HA -0.129 4.210 4.340 -0.003 0.000 0.203 95 Q C 0.833 176.476 176.000 -0.595 0.000 0.976 95 Q CA 1.038 56.627 55.803 -0.357 0.000 0.858 95 Q CB 0.121 28.602 28.738 -0.428 0.000 0.907 95 Q HN 0.531 nan 8.270 nan 0.000 0.433 96 H N -1.605 117.272 119.070 -0.322 0.000 2.486 96 H HA 0.342 4.896 4.556 -0.003 0.000 0.284 96 H C 1.196 176.275 175.328 -0.415 0.000 1.103 96 H CA 0.360 56.058 56.048 -0.583 0.000 1.089 96 H CB 0.578 29.578 29.762 -1.270 0.000 1.603 96 H HN 0.214 nan 8.280 nan 0.000 0.557 97 A N 1.208 123.968 122.820 -0.099 0.000 1.883 97 A HA -0.162 4.157 4.320 -0.003 0.000 0.217 97 A C 2.592 180.183 177.584 0.012 0.000 1.186 97 A CA 1.755 53.815 52.037 0.038 0.000 0.624 97 A CB -0.532 18.487 19.000 0.032 0.000 0.822 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N 0.687 123.468 122.820 -0.066 0.000 1.877 98 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 98 A C 1.955 179.448 177.584 -0.152 0.000 1.186 98 A CA 1.782 53.777 52.037 -0.070 0.000 0.620 98 A CB -0.543 18.415 19.000 -0.071 0.000 0.822 98 A HN 0.712 nan 8.150 nan 0.000 0.443 99 E N -1.871 118.218 120.200 -0.184 0.000 2.427 99 E HA -0.150 4.198 4.350 -0.003 0.000 0.196 99 E C 0.694 177.231 176.600 -0.104 0.000 1.028 99 E CA 0.472 56.751 56.400 -0.202 0.000 0.864 99 E CB -0.195 29.396 29.700 -0.181 0.000 0.813 99 E HN 0.823 nan 8.360 nan 0.000 0.514 100 W N 0.564 121.770 121.300 -0.157 0.000 3.132 100 W HA 0.234 4.892 4.660 -0.003 0.000 0.364 100 W C -0.150 176.381 176.519 0.020 0.000 1.129 100 W CA -0.455 56.865 57.345 -0.042 0.000 1.815 100 W CB -0.751 28.789 29.460 0.133 0.000 1.099 100 W HN 0.260 nan 8.180 nan 0.000 0.605 101 H N -0.871 118.374 119.070 0.291 0.000 2.713 101 H HA -0.188 4.367 4.556 -0.003 0.000 0.311 101 H C 0.073 175.515 175.328 0.190 0.000 1.175 101 H CA 0.640 56.803 56.048 0.192 0.000 1.143 101 H CB -1.955 27.902 29.762 0.158 0.000 1.434 101 H HN 0.026 nan 8.280 nan 0.000 0.418 102 I N 0.734 121.468 120.570 0.274 0.000 2.392 102 I HA 0.099 4.267 4.170 -0.003 0.000 0.295 102 I C 0.605 176.811 176.117 0.149 0.000 0.985 102 I CA -0.610 60.832 61.300 0.236 0.000 1.221 102 I CB 1.115 39.286 38.000 0.285 0.000 1.366 102 I HN 0.184 nan 8.210 nan 0.000 0.467 103 D N 9.043 129.513 120.400 0.116 0.000 2.336 103 D HA 0.118 4.756 4.640 -0.003 0.000 0.249 103 D C -1.654 174.685 176.300 0.065 0.000 1.213 103 D CA -2.153 51.890 54.000 0.072 0.000 0.870 103 D CB 1.424 42.252 40.800 0.047 0.000 1.076 103 D HN 0.230 nan 8.370 nan 0.000 0.483 104 P HA -0.066 nan 4.420 nan 0.000 0.237 104 P C 0.446 177.757 177.300 0.018 0.000 1.178 104 P CA 0.708 63.827 63.100 0.033 0.000 0.766 104 P CB 0.332 32.041 31.700 0.015 0.000 0.876 105 Q N -0.675 119.136 119.800 0.017 0.000 2.247 105 Q HA 0.145 4.483 4.340 -0.003 0.000 0.204 105 Q C 0.612 176.618 176.000 0.009 0.000 0.872 105 Q CA 0.199 56.005 55.803 0.005 0.000 0.951 105 Q CB 0.362 29.101 28.738 0.002 0.000 1.099 105 Q HN 0.390 nan 8.270 nan 0.000 0.501 106 Q N 0.723 120.541 119.800 0.030 0.000 2.506 106 Q HA 0.322 4.660 4.340 -0.003 0.000 0.380 106 Q C -0.924 175.128 176.000 0.086 0.000 0.867 106 Q CA -0.099 55.734 55.803 0.051 0.000 1.093 106 Q CB 1.005 29.772 28.738 0.048 0.000 1.388 106 Q HN 0.232 nan 8.270 nan 0.000 0.400 107 I N 1.062 121.666 120.570 0.056 0.000 2.330 107 I HA 0.287 4.455 4.170 -0.003 0.000 0.289 107 I C -0.216 175.925 176.117 0.040 0.000 1.001 107 I CA -0.170 61.162 61.300 0.054 0.000 1.193 107 I CB 1.778 39.788 38.000 0.017 0.000 1.345 107 I HN -0.021 nan 8.210 nan 0.000 0.461 108 T N 7.132 121.720 114.554 0.057 0.000 2.892 108 T HA 0.344 4.692 4.350 -0.003 0.000 0.311 108 T C -2.578 172.125 174.700 0.006 0.000 1.033 108 T CA -1.436 60.692 62.100 0.047 0.000 0.991 108 T CB 1.388 70.296 68.868 0.068 0.000 0.981 108 T HN 0.180 nan 8.240 nan 0.000 0.457 109 P HA 0.425 nan 4.420 nan 0.000 0.271 109 P C -1.133 176.172 177.300 0.008 0.000 1.216 109 P CA -0.370 62.722 63.100 -0.013 0.000 0.771 109 P CB 0.533 32.200 31.700 -0.054 0.000 0.864 110 A N 3.351 126.179 122.820 0.013 0.000 2.323 110 A HA 0.652 4.970 4.320 -0.003 0.000 0.305 110 A C 0.237 177.823 177.584 0.004 0.000 1.275 110 A CA -0.516 51.517 52.037 -0.006 0.000 0.804 110 A CB 0.448 19.470 19.000 0.037 0.000 1.152 110 A HN 0.535 nan 8.150 nan 0.000 0.487 111 G N 1.058 109.744 108.800 -0.190 0.000 2.356 111 G HA2 0.621 4.579 3.960 -0.003 0.000 0.322 111 G HA3 0.621 4.579 3.960 -0.003 0.000 0.322 111 G C -0.977 173.654 174.900 -0.449 0.000 1.125 111 G CA -0.359 44.660 45.100 -0.135 0.000 0.885 111 G HN 0.414 nan 8.290 nan 0.000 0.467 112 F N 1.516 121.448 119.950 -0.030 0.000 2.520 112 F HA 0.629 5.154 4.527 -0.003 0.000 0.322 112 F C 1.014 176.794 175.800 -0.033 0.000 1.103 112 F CA 0.069 58.032 58.000 -0.061 0.000 0.926 112 F CB 2.181 41.170 39.000 -0.018 0.000 1.154 112 F HN 0.749 nan 8.300 nan 0.000 0.453 113 S N 0.955 116.731 115.700 0.127 0.000 3.949 113 S HA -0.274 4.195 4.470 -0.003 0.000 0.626 113 S C 1.515 176.121 174.600 0.010 0.000 2.168 113 S CA 1.803 60.050 58.200 0.077 0.000 4.124 113 S CB -1.360 61.883 63.200 0.072 0.000 0.220 113 S HN 1.409 nan 8.310 nan 0.000 0.750 114 V N 0.941 120.830 119.914 -0.043 0.000 2.469 114 V HA 0.164 4.282 4.120 -0.003 0.000 0.251 114 V C 2.707 178.780 176.094 -0.035 0.000 1.064 114 V CA 2.650 64.904 62.300 -0.075 0.000 1.066 114 V CB -1.922 29.660 31.823 -0.402 0.000 0.667 114 V HN 1.392 nan 8.190 nan 0.000 0.461 115 G N 0.661 109.449 108.800 -0.020 0.000 2.479 115 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.220 115 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.220 115 G C 1.484 176.377 174.900 -0.012 0.000 1.115 115 G CA 0.803 45.898 45.100 -0.008 0.000 0.757 115 G HN 0.776 nan 8.290 nan 0.000 0.560 116 G N -0.704 108.078 108.800 -0.029 0.000 2.422 116 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.218 116 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.218 116 G C 1.441 176.327 174.900 -0.024 0.000 1.140 116 G CA 1.070 46.115 45.100 -0.091 0.000 0.775 116 G HN 0.625 nan 8.290 nan 0.000 0.545 117 H N 0.085 119.101 119.070 -0.090 0.000 2.333 117 H HA 0.045 4.599 4.556 -0.003 0.000 0.302 117 H C 2.611 177.931 175.328 -0.013 0.000 1.075 117 H CA 0.822 56.832 56.048 -0.064 0.000 1.348 117 H CB 0.057 29.818 29.762 -0.001 0.000 1.393 117 H HN 0.325 nan 8.280 nan 0.000 0.509 118 I N 0.396 120.951 120.570 -0.025 0.000 2.163 118 I HA -0.290 3.878 4.170 -0.003 0.000 0.243 118 I C 2.513 178.655 176.117 0.042 0.000 1.085 118 I CA 1.126 62.385 61.300 -0.068 0.000 1.347 118 I CB -0.174 37.735 38.000 -0.152 0.000 1.044 118 I HN 0.155 nan 8.210 nan 0.000 0.408 119 V N 0.847 120.783 119.914 0.036 0.000 2.358 119 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 119 V C 2.689 178.874 176.094 0.152 0.000 1.047 119 V CA 1.841 64.199 62.300 0.098 0.000 1.035 119 V CB -1.001 30.841 31.823 0.032 0.000 0.658 119 V HN 0.500 nan 8.190 nan 0.000 0.452 120 A N -0.174 122.675 122.820 0.049 0.000 1.908 120 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 120 A C 2.206 179.872 177.584 0.138 0.000 1.181 120 A CA 1.892 53.926 52.037 -0.006 0.000 0.627 120 A CB -0.515 18.262 19.000 -0.371 0.000 0.818 120 A HN 0.514 nan 8.150 nan 0.000 0.445 121 L N -2.598 118.714 121.223 0.148 0.000 2.156 121 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 121 L C 2.515 179.564 176.870 0.298 0.000 1.095 121 L CA 1.181 56.151 54.840 0.216 0.000 0.770 121 L CB -0.508 41.685 42.059 0.222 0.000 0.914 121 L HN 0.551 nan 8.230 nan 0.000 0.439 122 Y N 1.141 121.559 120.300 0.197 0.000 2.181 122 Y HA -0.297 4.252 4.550 -0.003 0.000 0.288 122 Y C 2.519 178.613 175.900 0.325 0.000 1.146 122 Y CA 1.830 60.077 58.100 0.245 0.000 1.164 122 Y CB -0.168 38.390 38.460 0.164 0.000 0.982 122 Y HN 0.201 nan 8.280 nan 0.000 0.515 123 N N 0.295 119.192 118.700 0.328 0.000 2.289 123 N HA -0.154 4.584 4.740 -0.003 0.000 0.184 123 N C 1.048 176.731 175.510 0.287 0.000 1.016 123 N CA 1.715 54.969 53.050 0.341 0.000 0.872 123 N CB -0.303 38.374 38.487 0.318 0.000 0.973 123 N HN 0.387 nan 8.380 nan 0.000 0.433 124 D N -1.564 118.889 120.400 0.088 0.000 2.213 124 D HA -0.017 4.621 4.640 -0.003 0.000 0.205 124 D C 0.564 176.642 176.300 -0.369 0.000 0.961 124 D CA 0.945 54.829 54.000 -0.194 0.000 0.853 124 D CB -0.007 40.508 40.800 -0.475 0.000 0.967 124 D HN 0.376 nan 8.370 nan 0.000 0.496 125 Y N -0.229 120.041 120.300 -0.051 0.000 2.500 125 Y HA 0.117 4.665 4.550 -0.003 0.000 0.246 125 Y C 1.625 177.351 175.900 -0.290 0.000 1.146 125 Y CA -1.215 56.775 58.100 -0.184 0.000 1.230 125 Y CB -0.504 37.914 38.460 -0.069 0.000 1.214 125 Y HN 0.116 nan 8.280 nan 0.000 0.526 126 W N 0.402 121.521 121.300 -0.301 0.000 2.321 126 W HA -0.187 4.471 4.660 -0.003 0.000 0.306 126 W C 1.468 177.874 176.519 -0.189 0.000 1.217 126 W CA 1.632 58.707 57.345 -0.449 0.000 1.257 126 W CB -1.215 27.861 29.460 -0.639 0.000 1.145 126 W HN 0.099 nan 8.180 nan 0.000 0.509 127 A N 0.830 123.047 122.820 -1.005 0.000 2.123 127 A HA 0.025 4.344 4.320 -0.003 0.000 0.214 127 A C 1.888 179.196 177.584 -0.461 0.000 1.152 127 A CA 1.999 53.493 52.037 -0.905 0.000 0.728 127 A CB -0.762 17.358 19.000 -1.467 0.000 0.814 127 A HN 0.463 nan 8.150 nan 0.000 0.464 128 T N -3.609 110.716 114.554 -0.381 0.000 3.422 128 T HA 0.149 4.497 4.350 -0.003 0.000 0.192 128 T C 1.681 176.204 174.700 -0.295 0.000 0.857 128 T CA -0.012 61.916 62.100 -0.286 0.000 1.400 128 T CB -0.211 68.508 68.868 -0.248 0.000 1.864 128 T HN 0.111 nan 8.240 nan 0.000 0.415 129 R N 1.246 121.512 120.500 -0.391 0.000 2.096 129 R HA 0.113 4.451 4.340 -0.003 0.000 0.235 129 R C 2.530 178.630 176.300 -0.334 0.000 1.127 129 R CA 0.811 56.513 56.100 -0.664 0.000 0.968 129 R CB -1.813 27.548 30.300 -1.565 0.000 0.861 129 R HN 0.428 nan 8.270 nan 0.000 0.440 130 V N 1.427 121.260 119.914 -0.134 0.000 2.307 130 V HA -0.189 3.929 4.120 -0.003 0.000 0.245 130 V C 2.569 178.673 176.094 0.017 0.000 1.045 130 V CA 1.810 64.122 62.300 0.020 0.000 1.024 130 V CB -1.014 30.872 31.823 0.106 0.000 0.651 130 V HN 0.305 nan 8.190 nan 0.000 0.449 131 A N 1.022 123.832 122.820 -0.018 0.000 1.883 131 A HA -0.275 4.044 4.320 -0.003 0.000 0.217 131 A C 2.502 180.068 177.584 -0.031 0.000 1.186 131 A CA 2.944 54.979 52.037 -0.004 0.000 0.624 131 A CB -1.087 17.894 19.000 -0.033 0.000 0.822 131 A HN 0.658 nan 8.150 nan 0.000 0.444 132 T N -2.988 111.514 114.554 -0.088 0.000 2.896 132 T HA -0.053 4.295 4.350 -0.003 0.000 0.263 132 T C 1.621 176.289 174.700 -0.053 0.000 1.050 132 T CA 1.242 63.289 62.100 -0.087 0.000 1.140 132 T CB -0.226 68.558 68.868 -0.140 0.000 0.877 132 T HN 0.390 nan 8.240 nan 0.000 0.457 133 E N 1.498 121.671 120.200 -0.045 0.000 2.072 133 E HA 0.067 4.415 4.350 -0.003 0.000 0.191 133 E C 2.179 178.806 176.600 0.044 0.000 0.985 133 E CA 0.804 57.218 56.400 0.023 0.000 0.801 133 E CB -0.288 29.464 29.700 0.087 0.000 0.750 133 E HN 0.543 nan 8.360 nan 0.000 0.452 134 L N 0.439 121.691 121.223 0.050 0.000 2.509 134 L HA 0.031 4.369 4.340 -0.003 0.000 0.222 134 L C 0.471 177.366 176.870 0.041 0.000 1.123 134 L CA -0.048 54.828 54.840 0.060 0.000 0.856 134 L CB -0.376 41.734 42.059 0.085 0.000 0.985 134 L HN 0.110 nan 8.230 nan 0.000 0.456 135 N N 0.554 119.267 118.700 0.023 0.000 2.714 135 N HA -0.176 4.562 4.740 -0.003 0.000 0.253 135 N C -1.180 174.343 175.510 0.022 0.000 1.024 135 N CA 0.288 53.346 53.050 0.013 0.000 0.726 135 N CB -0.996 37.497 38.487 0.011 0.000 0.908 135 N HN 0.036 nan 8.380 nan 0.000 0.542 136 V N 0.552 120.485 119.914 0.032 0.000 2.735 136 V HA 0.473 4.591 4.120 -0.003 0.000 0.310 136 V C 0.845 176.966 176.094 0.045 0.000 1.061 136 V CA -0.568 61.759 62.300 0.044 0.000 0.913 136 V CB 1.807 33.671 31.823 0.069 0.000 1.005 136 V HN 0.351 nan 8.190 nan 0.000 0.428 137 T N 5.588 120.168 114.554 0.043 0.000 2.928 137 T HA 0.135 4.483 4.350 -0.003 0.000 0.305 137 T C -1.299 173.455 174.700 0.090 0.000 1.035 137 T CA -0.721 61.406 62.100 0.046 0.000 1.145 137 T CB 1.062 69.951 68.868 0.036 0.000 0.963 137 T HN 0.550 nan 8.240 nan 0.000 0.545 138 P HA -0.040 nan 4.420 nan 0.000 0.217 138 P C 0.496 178.015 177.300 0.366 0.000 1.151 138 P CA 0.965 64.179 63.100 0.190 0.000 0.849 138 P CB -0.145 31.584 31.700 0.049 0.000 0.787 142 K N 4.289 124.573 120.400 -0.193 0.000 2.447 142 K HA 0.141 4.459 4.320 -0.003 0.000 0.281 142 K C -2.236 174.059 176.600 -0.509 0.000 1.031 142 K CA -1.094 54.661 56.287 -0.886 0.000 1.019 142 K CB 0.709 32.779 32.500 -0.717 0.000 0.918 142 K HN -0.152 nan 8.250 nan 0.000 0.476 143 P HA 0.145 nan 4.420 nan 0.000 0.293 143 P C -0.954 176.229 177.300 -0.195 0.000 1.313 143 P CA -0.270 62.715 63.100 -0.191 0.000 0.787 143 P CB 1.051 32.748 31.700 -0.005 0.000 0.910 144 N N 2.589 121.234 118.700 -0.092 0.000 2.188 144 N HA -0.059 4.679 4.740 -0.003 0.000 0.184 144 N C 0.501 176.023 175.510 0.020 0.000 1.018 144 N CA 1.013 54.033 53.050 -0.050 0.000 0.858 144 N CB 0.008 38.481 38.487 -0.023 0.000 0.989 144 N HN 0.468 nan 8.380 nan 0.000 0.426 145 N N -0.712 118.039 118.700 0.085 0.000 2.647 145 N HA 0.394 5.132 4.740 -0.003 0.000 0.266 145 N C -1.469 174.177 175.510 0.227 0.000 1.373 145 N CA -0.568 52.611 53.050 0.215 0.000 0.807 145 N CB 2.579 41.245 38.487 0.298 0.000 1.513 145 N HN -0.143 nan 8.380 nan 0.000 0.505 146 V N -2.098 117.999 119.914 0.306 0.000 2.823 146 V HA 0.789 4.907 4.120 -0.003 0.000 0.312 146 V C -0.648 175.598 176.094 0.253 0.000 1.072 146 V CA -0.631 61.808 62.300 0.232 0.000 0.937 146 V CB 1.730 33.677 31.823 0.207 0.000 1.013 146 V HN 0.311 nan 8.190 nan 0.000 0.430 147 V N 4.731 124.748 119.914 0.172 0.000 2.540 147 V HA 0.581 4.699 4.120 -0.003 0.000 0.302 147 V C -0.419 175.679 176.094 0.007 0.000 1.035 147 V CA -0.446 61.969 62.300 0.191 0.000 0.873 147 V CB 1.619 33.575 31.823 0.221 0.000 0.992 147 V HN 0.840 nan 8.190 nan 0.000 0.428 148 L N 4.285 125.483 121.223 -0.041 0.000 2.349 148 L HA 0.805 5.143 4.340 -0.003 0.000 0.278 148 L C 0.352 176.820 176.870 -0.670 0.000 0.996 148 L CA -0.430 54.224 54.840 -0.310 0.000 0.825 148 L CB 1.980 43.920 42.059 -0.198 0.000 1.243 148 L HN 0.757 nan 8.230 nan 0.000 0.412 149 G N 1.484 109.559 108.800 -1.207 0.000 2.557 149 G HA2 0.493 4.451 3.960 -0.003 0.000 0.310 149 G HA3 0.493 4.451 3.960 -0.003 0.000 0.310 149 G C -0.778 173.464 174.900 -1.096 0.000 1.328 149 G CA -0.412 43.415 45.100 -2.122 0.000 0.945 149 G HN 0.581 nan 8.290 nan 0.000 0.494 150 Y N -0.623 119.206 120.300 -0.784 0.000 3.037 150 Y HA -0.170 4.378 4.550 -0.003 0.000 0.204 150 Y C -1.848 174.003 175.900 -0.082 0.000 1.275 150 Y CA -0.031 57.904 58.100 -0.275 0.000 1.066 150 Y CB -1.958 36.415 38.460 -0.145 0.000 1.305 150 Y HN 0.466 nan 8.280 nan 0.000 0.499 151 P HA 0.262 nan 4.420 nan 0.000 0.268 151 P C -0.099 177.171 177.300 -0.050 0.000 1.205 151 P CA 0.131 63.180 63.100 -0.086 0.000 0.771 151 P CB 1.560 33.163 31.700 -0.162 0.000 0.858 152 V N 4.980 124.844 119.914 -0.085 0.000 2.577 152 V HA 0.343 4.461 4.120 -0.003 0.000 0.303 152 V C 0.283 176.299 176.094 -0.130 0.000 1.042 152 V CA -0.588 61.619 62.300 -0.155 0.000 0.872 152 V CB 1.798 33.525 31.823 -0.161 0.000 0.998 152 V HN 0.384 nan 8.190 nan 0.000 0.423 153 I N 3.877 124.315 120.570 -0.221 0.000 2.342 153 I HA 0.475 4.643 4.170 -0.003 0.000 0.291 153 I C 0.365 176.428 176.117 -0.091 0.000 1.010 153 I CA 0.274 61.374 61.300 -0.334 0.000 1.308 153 I CB 1.625 39.340 38.000 -0.475 0.000 1.400 153 I HN 0.658 nan 8.210 nan 0.000 0.488 154 S N 7.659 123.417 115.700 0.096 0.000 2.536 154 S HA 0.560 5.028 4.470 -0.003 0.000 0.298 154 S C -2.000 172.677 174.600 0.129 0.000 1.083 154 S CA -1.463 56.819 58.200 0.137 0.000 0.995 154 S CB 1.907 65.272 63.200 0.275 0.000 1.058 154 S HN 0.461 nan 8.310 nan 0.000 0.488 155 P HA 0.169 nan 4.420 nan 0.000 0.249 155 P C 1.032 178.318 177.300 -0.024 0.000 1.241 155 P CA 0.158 63.273 63.100 0.025 0.000 0.781 155 P CB -0.033 31.673 31.700 0.010 0.000 1.088 156 L N -1.167 120.042 121.223 -0.023 0.000 2.217 156 L HA -0.004 4.334 4.340 -0.003 0.000 0.211 156 L C 1.317 177.977 176.870 -0.350 0.000 1.107 156 L CA 0.258 55.018 54.840 -0.133 0.000 0.783 156 L CB -0.493 41.554 42.059 -0.020 0.000 0.919 156 L HN 0.027 nan 8.230 nan 0.000 0.442 157 L N 0.919 121.885 121.223 -0.429 0.000 2.361 157 L HA 0.549 4.887 4.340 -0.003 0.000 0.278 157 L C 0.342 177.034 176.870 -0.296 0.000 1.113 157 L CA 0.713 55.250 54.840 -0.506 0.000 0.849 157 L CB 0.083 41.851 42.059 -0.485 0.000 1.155 157 L HN 0.158 nan 8.230 nan 0.000 0.452 158 G N 2.762 111.339 108.800 -0.372 0.000 2.343 158 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.465 158 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.465 158 G C -1.149 173.492 174.900 -0.431 0.000 1.282 158 G CA -0.679 44.245 45.100 -0.292 0.000 0.996 158 G HN 0.439 nan 8.290 nan 0.000 0.521 169 W N 2.228 123.398 121.300 -0.218 0.000 2.527 169 W HA 0.555 5.213 4.660 -0.003 0.000 0.293 169 W C -0.908 175.353 176.519 -0.430 0.000 1.036 169 W CA -0.287 56.906 57.345 -0.253 0.000 1.233 169 W CB 0.812 30.158 29.460 -0.190 0.000 1.116 169 W HN 0.542 nan 8.180 nan 0.000 0.335 170 T N 5.041 119.239 114.554 -0.594 0.000 3.390 170 T HA 0.337 4.685 4.350 -0.003 0.000 0.315 170 T C -2.360 171.913 174.700 -0.712 0.000 1.799 170 T CA -1.285 60.160 62.100 -1.092 0.000 1.553 170 T CB 0.350 68.712 68.868 -0.843 0.000 1.002 170 T HN 0.075 nan 8.240 nan 0.000 0.715 171 P HA 0.374 nan 4.420 nan 0.000 0.296 171 P C 0.259 177.462 177.300 -0.161 0.000 1.306 171 P CA -0.181 62.632 63.100 -0.478 0.000 0.818 171 P CB 1.118 32.316 31.700 -0.838 0.000 0.969 172 T N 0.602 115.114 114.554 -0.069 0.000 2.788 172 T HA 0.234 4.582 4.350 -0.003 0.000 0.287 172 T C -1.672 173.024 174.700 -0.007 0.000 1.007 172 T CA -1.620 60.479 62.100 -0.002 0.000 1.005 172 T CB -0.188 68.685 68.868 0.008 0.000 1.012 172 T HN 0.106 nan 8.240 nan 0.000 0.530 173 P HA -0.101 nan 4.420 nan 0.000 0.219 173 P C 1.775 179.111 177.300 0.059 0.000 1.144 173 P CA 1.736 64.854 63.100 0.029 0.000 0.806 173 P CB -0.648 31.062 31.700 0.018 0.000 0.771 174 N N 0.299 119.029 118.700 0.051 0.000 2.084 174 N HA -0.194 4.544 4.740 -0.003 0.000 0.190 174 N C 1.324 176.908 175.510 0.123 0.000 1.030 174 N CA 1.365 54.456 53.050 0.069 0.000 0.849 174 N CB -1.308 37.210 38.487 0.051 0.000 1.012 174 N HN 0.316 nan 8.380 nan 0.000 0.423 175 E N -0.307 119.969 120.200 0.127 0.000 2.311 175 E HA 0.375 4.723 4.350 -0.003 0.000 0.198 175 E C 0.009 176.739 176.600 0.217 0.000 1.115 175 E CA -0.084 56.453 56.400 0.228 0.000 1.140 175 E CB 0.204 29.997 29.700 0.155 0.000 1.204 175 E HN 0.599 nan 8.360 nan 0.000 0.446 176 L N 0.177 121.532 121.223 0.220 0.000 3.267 176 L HA 0.403 4.741 4.340 -0.003 0.000 0.289 176 L C 0.247 177.321 176.870 0.340 0.000 1.260 176 L CA -0.578 54.414 54.840 0.253 0.000 1.034 176 L CB 0.596 42.748 42.059 0.155 0.000 1.413 176 L HN 0.071 nan 8.230 nan 0.000 0.594 177 A N 0.473 123.485 122.820 0.320 0.000 2.457 177 A HA 0.490 4.808 4.320 -0.003 0.000 0.298 177 A C 1.519 179.288 177.584 0.308 0.000 1.288 177 A CA 0.511 52.686 52.037 0.231 0.000 0.956 177 A CB 0.501 19.583 19.000 0.136 0.000 1.135 177 A HN 0.425 nan 8.150 nan 0.000 0.535 178 A N 2.654 125.640 122.820 0.277 0.000 1.986 178 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 178 A C 1.753 179.557 177.584 0.366 0.000 1.171 178 A CA 1.918 54.126 52.037 0.285 0.000 0.640 178 A CB -0.368 18.693 19.000 0.102 0.000 0.811 178 A HN 0.867 nan 8.150 nan 0.000 0.451 179 D N -0.735 119.857 120.400 0.320 0.000 2.312 179 D HA -0.162 4.476 4.640 -0.003 0.000 0.211 179 D C 1.547 177.860 176.300 0.022 0.000 0.964 179 D CA 1.115 55.247 54.000 0.219 0.000 0.877 179 D CB -0.470 40.429 40.800 0.164 0.000 0.924 179 D HN 0.660 nan 8.370 nan 0.000 0.515 180 Q N -0.772 119.002 119.800 -0.043 0.000 2.424 180 Q HA 0.028 4.366 4.340 -0.003 0.000 0.204 180 Q C 0.402 176.087 176.000 -0.526 0.000 0.933 180 Q CA 0.550 56.175 55.803 -0.296 0.000 0.929 180 Q CB 0.192 28.695 28.738 -0.391 0.000 1.037 180 Q HN 0.555 nan 8.270 nan 0.000 0.511 181 H N -1.071 118.009 119.070 0.016 0.000 2.510 181 H HA 0.230 4.784 4.556 -0.003 0.000 0.266 181 H C -0.740 174.514 175.328 -0.124 0.000 1.146 181 H CA -0.365 55.645 56.048 -0.062 0.000 0.993 181 H CB 0.762 30.457 29.762 -0.112 0.000 1.727 181 H HN -0.119 nan 8.280 nan 0.000 0.590 182 V N 2.904 122.802 119.914 -0.026 0.000 2.521 182 V HA 0.065 4.183 4.120 -0.003 0.000 0.286 182 V C 0.238 176.296 176.094 -0.062 0.000 1.034 182 V CA -0.092 62.172 62.300 -0.060 0.000 1.045 182 V CB 0.059 31.801 31.823 -0.135 0.000 0.974 182 V HN 0.706 nan 8.190 nan 0.000 0.480 183 N N 2.203 120.871 118.700 -0.054 0.000 3.102 183 N HA 0.327 5.065 4.740 -0.003 0.000 0.299 183 N C 0.757 176.250 175.510 -0.027 0.000 1.482 183 N CA -0.240 52.780 53.050 -0.050 0.000 0.785 183 N CB 1.083 39.525 38.487 -0.074 0.000 1.680 183 N HN 0.331 nan 8.380 nan 0.000 0.594 184 S N -1.950 113.735 115.700 -0.025 0.000 2.481 184 S HA -0.075 4.393 4.470 -0.003 0.000 0.231 184 S C 0.307 174.930 174.600 0.038 0.000 0.996 184 S CA 0.733 58.936 58.200 0.005 0.000 0.942 184 S CB -0.467 62.731 63.200 -0.003 0.000 0.768 184 S HN 0.553 nan 8.310 nan 0.000 0.520 185 D N 1.649 122.054 120.400 0.007 0.000 2.355 185 D HA 0.120 4.758 4.640 -0.003 0.000 0.218 185 D C -0.274 176.214 176.300 0.313 0.000 1.004 185 D CA 0.166 54.214 54.000 0.079 0.000 0.880 185 D CB -0.470 40.167 40.800 -0.272 0.000 0.911 185 D HN 0.427 nan 8.370 nan 0.000 0.528 186 N N 1.920 120.735 118.700 0.192 0.000 2.454 186 N HA -0.003 4.735 4.740 -0.003 0.000 0.260 186 N C 0.337 175.989 175.510 0.237 0.000 1.218 186 N CA 0.295 53.487 53.050 0.237 0.000 0.904 186 N CB 0.634 39.189 38.487 0.114 0.000 1.065 186 N HN -0.052 nan 8.380 nan 0.000 0.462 187 Q N 2.050 122.002 119.800 0.253 0.000 2.193 187 Q HA 0.449 4.787 4.340 -0.003 0.000 0.246 187 Q C -2.217 173.921 176.000 0.231 0.000 0.959 187 Q CA -2.013 53.908 55.803 0.197 0.000 0.904 187 Q CB 0.039 28.845 28.738 0.114 0.000 1.238 187 Q HN 0.375 nan 8.270 nan 0.000 0.469 188 P HA -0.020 nan 4.420 nan 0.000 0.263 188 P C -0.855 176.789 177.300 0.573 0.000 1.175 188 P CA 0.726 64.076 63.100 0.418 0.000 0.761 188 P CB 0.376 32.290 31.700 0.357 0.000 0.794 189 T N 3.737 118.598 114.554 0.512 0.000 2.879 189 T HA 0.450 4.799 4.350 -0.003 0.000 0.290 189 T C -1.067 173.578 174.700 -0.093 0.000 0.993 189 T CA -0.227 62.038 62.100 0.275 0.000 0.975 189 T CB 0.448 69.455 68.868 0.232 0.000 0.981 189 T HN 0.121 nan 8.240 nan 0.000 0.439 190 F N 4.606 124.246 119.950 -0.517 0.000 2.411 190 F HA 0.734 5.259 4.527 -0.003 0.000 0.352 190 F C -1.042 174.672 175.800 -0.143 0.000 1.123 190 F CA -1.067 56.511 58.000 -0.704 0.000 1.044 190 F CB 0.451 38.873 39.000 -0.964 0.000 1.135 190 F HN 0.437 nan 8.300 nan 0.000 0.461 191 I N 6.035 126.298 120.570 -0.512 0.000 2.545 191 I HA 0.442 4.610 4.170 -0.003 0.000 0.292 191 I C -1.509 174.490 176.117 -0.197 0.000 1.040 191 I CA -0.786 60.377 61.300 -0.228 0.000 1.068 191 I CB 1.711 39.634 38.000 -0.129 0.000 1.251 191 I HN 0.766 nan 8.210 nan 0.000 0.424 192 W N 4.682 125.816 121.300 -0.276 0.000 3.138 192 W HA 0.847 5.506 4.660 -0.002 0.000 0.331 192 W C -1.142 175.210 176.519 -0.280 0.000 1.166 192 W CA -0.579 56.670 57.345 -0.160 0.000 1.212 192 W CB 1.596 31.122 29.460 0.110 0.000 1.399 192 W HN 0.531 nan 8.180 nan 0.000 0.514 193 T N 0.912 115.382 114.554 -0.140 0.000 2.645 193 T HA 0.453 4.801 4.350 -0.003 0.000 0.300 193 T C -1.149 173.647 174.700 0.160 0.000 1.210 193 T CA -0.422 61.555 62.100 -0.205 0.000 1.034 193 T CB 1.436 70.246 68.868 -0.096 0.000 1.537 193 T HN 0.669 nan 8.240 nan 0.000 0.492 194 T N 0.531 115.177 114.554 0.154 0.000 2.867 194 T HA 0.661 5.009 4.350 -0.003 0.000 0.282 194 T C 1.020 175.761 174.700 0.069 0.000 1.000 194 T CA 0.184 62.369 62.100 0.141 0.000 1.042 194 T CB 0.869 69.769 68.868 0.053 0.000 0.973 194 T HN 0.693 nan 8.240 nan 0.000 0.465 195 A N 3.124 125.998 122.820 0.089 0.000 2.081 195 A HA 0.163 4.482 4.320 -0.003 0.000 0.214 195 A C 1.249 178.875 177.584 0.070 0.000 1.158 195 A CA 0.774 52.851 52.037 0.067 0.000 0.724 195 A CB 0.032 19.064 19.000 0.054 0.000 0.826 195 A HN 0.873 nan 8.150 nan 0.000 0.463 196 D N -0.661 119.786 120.400 0.078 0.000 2.670 196 D HA 0.069 4.707 4.640 -0.003 0.000 0.255 196 D C -0.810 175.533 176.300 0.072 0.000 1.286 196 D CA -0.368 53.675 54.000 0.072 0.000 0.830 196 D CB -0.207 40.638 40.800 0.075 0.000 1.065 196 D HN 0.102 nan 8.370 nan 0.000 0.486 197 D N 2.311 122.763 120.400 0.087 0.000 2.365 197 D HA 0.099 4.737 4.640 -0.003 0.000 0.237 197 D C -1.288 175.069 176.300 0.094 0.000 1.190 197 D CA -1.995 52.071 54.000 0.109 0.000 0.867 197 D CB 1.970 42.900 40.800 0.218 0.000 1.050 197 D HN -0.022 nan 8.370 nan 0.000 0.491 198 P HA -0.102 nan 4.420 nan 0.000 0.225 198 P C 1.373 178.699 177.300 0.044 0.000 1.148 198 P CA 0.328 63.458 63.100 0.049 0.000 0.779 198 P CB 0.595 32.317 31.700 0.037 0.000 0.780 199 I N -1.011 119.589 120.570 0.050 0.000 2.852 199 I HA 0.009 4.177 4.170 -0.003 0.000 0.264 199 I C 0.962 177.092 176.117 0.021 0.000 1.179 199 I CA 0.704 62.022 61.300 0.030 0.000 1.480 199 I CB -0.225 37.789 38.000 0.023 0.000 1.111 199 I HN -0.232 nan 8.210 nan 0.000 0.441 200 V N 3.248 123.195 119.914 0.054 0.000 2.465 200 V HA 0.284 4.403 4.120 -0.003 0.000 0.263 200 V C -2.381 173.784 176.094 0.117 0.000 0.981 200 V CA -1.415 60.902 62.300 0.029 0.000 0.838 200 V CB 1.086 32.843 31.823 -0.111 0.000 1.068 200 V HN 0.015 nan 8.190 nan 0.000 0.458 201 P HA 0.145 nan 4.420 nan 0.000 0.269 201 P C 0.734 178.088 177.300 0.089 0.000 1.217 201 P CA -0.002 63.144 63.100 0.077 0.000 0.783 201 P CB 0.926 32.650 31.700 0.040 0.000 0.898 202 A N 0.938 123.808 122.820 0.083 0.000 2.259 202 A HA -0.032 4.286 4.320 -0.003 0.000 0.208 202 A C 1.773 179.375 177.584 0.030 0.000 1.201 202 A CA 1.112 53.191 52.037 0.070 0.000 0.824 202 A CB -1.559 17.473 19.000 0.054 0.000 0.838 202 A HN 0.644 nan 8.150 nan 0.000 0.485 203 T N -0.999 113.568 114.554 0.020 0.000 2.699 203 T HA -0.241 4.108 4.350 -0.003 0.000 0.268 203 T C 1.651 176.350 174.700 -0.001 0.000 1.036 203 T CA 1.708 63.811 62.100 0.005 0.000 1.147 203 T CB -0.565 68.305 68.868 0.003 0.000 0.862 203 T HN 0.398 nan 8.240 nan 0.000 0.446 204 N N 1.338 120.034 118.700 -0.008 0.000 2.069 204 N HA -0.068 4.670 4.740 -0.003 0.000 0.191 204 N C 2.137 177.647 175.510 -0.000 0.000 1.031 204 N CA 1.943 54.982 53.050 -0.018 0.000 0.852 204 N CB -1.129 37.323 38.487 -0.058 0.000 1.018 204 N HN 0.541 nan 8.380 nan 0.000 0.423 205 T N 1.744 116.297 114.554 -0.003 0.000 2.746 205 T HA 0.015 4.363 4.350 -0.003 0.000 0.267 205 T C 2.108 176.824 174.700 0.027 0.000 1.039 205 T CA 0.562 62.669 62.100 0.011 0.000 1.142 205 T CB -0.234 68.627 68.868 -0.011 0.000 0.866 205 T HN 0.143 nan 8.240 nan 0.000 0.444 206 L N 0.690 121.913 121.223 0.000 0.000 2.131 206 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 206 L C 2.977 179.830 176.870 -0.029 0.000 1.092 206 L CA 1.125 55.951 54.840 -0.022 0.000 0.759 206 L CB -0.596 41.450 42.059 -0.021 0.000 0.903 206 L HN 0.257 nan 8.230 nan 0.000 0.435 207 A N -1.005 121.814 122.820 -0.002 0.000 1.929 207 A HA -0.252 4.066 4.320 -0.003 0.000 0.216 207 A C 2.152 179.741 177.584 0.009 0.000 1.176 207 A CA 1.152 53.185 52.037 -0.005 0.000 0.628 207 A CB -0.720 18.285 19.000 0.008 0.000 0.816 207 A HN 0.426 nan 8.150 nan 0.000 0.444 208 Y N 0.690 120.935 120.300 -0.092 0.000 2.200 208 Y HA -0.063 4.485 4.550 -0.003 0.000 0.290 208 Y C 2.654 178.457 175.900 -0.163 0.000 1.137 208 Y CA 1.051 59.091 58.100 -0.099 0.000 1.163 208 Y CB -0.535 37.880 38.460 -0.074 0.000 0.988 208 Y HN 0.304 nan 8.280 nan 0.000 0.518 209 A N -0.868 121.853 122.820 -0.165 0.000 1.902 209 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 209 A C 2.224 179.507 177.584 -0.502 0.000 1.181 209 A CA 2.297 54.089 52.037 -0.408 0.000 0.623 209 A CB -1.321 17.515 19.000 -0.273 0.000 0.818 209 A HN 0.490 nan 8.150 nan 0.000 0.443 210 T N 0.290 114.672 114.554 -0.287 0.000 2.788 210 T HA -0.023 4.325 4.350 -0.003 0.000 0.268 210 T C 2.137 176.697 174.700 -0.234 0.000 1.044 210 T CA 1.533 63.498 62.100 -0.225 0.000 1.139 210 T CB -0.363 68.429 68.868 -0.127 0.000 0.867 210 T HN 0.599 nan 8.240 nan 0.000 0.454 211 A N 1.070 123.738 122.820 -0.253 0.000 1.897 211 A HA 0.131 4.449 4.320 -0.003 0.000 0.215 211 A C 2.289 179.694 177.584 -0.298 0.000 1.181 211 A CA 0.857 52.752 52.037 -0.237 0.000 0.620 211 A CB -0.715 18.154 19.000 -0.217 0.000 0.821 211 A HN 0.444 nan 8.150 nan 0.000 0.443 212 L N -0.540 120.411 121.223 -0.452 0.000 2.012 212 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 212 L C 3.128 179.826 176.870 -0.287 0.000 1.073 212 L CA 1.261 55.858 54.840 -0.406 0.000 0.748 212 L CB -0.637 41.106 42.059 -0.526 0.000 0.891 212 L HN 0.429 nan 8.230 nan 0.000 0.431 213 A N -0.463 122.108 122.820 -0.415 0.000 1.908 213 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 213 A C 2.360 179.902 177.584 -0.070 0.000 1.181 213 A CA 2.475 54.406 52.037 -0.177 0.000 0.627 213 A CB -0.978 17.900 19.000 -0.203 0.000 0.818 213 A HN 0.427 nan 8.150 nan 0.000 0.445 214 T N 0.099 114.588 114.554 -0.109 0.000 2.821 214 T HA 0.061 4.409 4.350 -0.003 0.000 0.267 214 T C 1.976 176.644 174.700 -0.053 0.000 1.046 214 T CA 1.351 63.410 62.100 -0.068 0.000 1.139 214 T CB -0.306 68.515 68.868 -0.079 0.000 0.871 214 T HN 0.571 nan 8.240 nan 0.000 0.454 215 A N 0.875 123.652 122.820 -0.071 0.000 2.238 215 A HA 0.154 4.472 4.320 -0.003 0.000 0.208 215 A C 0.914 178.491 177.584 -0.012 0.000 1.177 215 A CA 0.293 52.302 52.037 -0.047 0.000 0.804 215 A CB -0.439 18.521 19.000 -0.066 0.000 0.823 215 A HN 0.569 nan 8.150 nan 0.000 0.482 216 K N -0.732 119.671 120.400 0.005 0.000 3.071 216 K HA -0.140 4.178 4.320 -0.003 0.000 0.265 216 K C -0.613 176.032 176.600 0.075 0.000 1.060 216 K CA 0.599 56.916 56.287 0.050 0.000 0.767 216 K CB -1.744 30.779 32.500 0.040 0.000 1.241 216 K HN 0.394 nan 8.250 nan 0.000 0.486 217 I N 1.328 121.941 120.570 0.073 0.000 2.371 217 I HA 0.161 4.330 4.170 -0.003 0.000 0.290 217 I C -1.728 174.518 176.117 0.216 0.000 1.028 217 I CA -2.705 58.661 61.300 0.109 0.000 1.345 217 I CB 0.059 38.093 38.000 0.057 0.000 1.407 217 I HN -0.122 nan 8.210 nan 0.000 0.501 218 P HA 0.133 nan 4.420 nan 0.000 0.265 218 P C -1.169 176.385 177.300 0.423 0.000 1.193 218 P CA 0.502 63.772 63.100 0.283 0.000 0.765 218 P CB 0.216 32.053 31.700 0.229 0.000 0.823 219 Y N -0.726 119.698 120.300 0.208 0.000 2.638 219 Y HA 0.728 5.277 4.550 -0.003 0.000 0.335 219 Y C -1.245 174.681 175.900 0.044 0.000 1.155 219 Y CA -1.544 56.628 58.100 0.120 0.000 1.046 219 Y CB 1.391 39.838 38.460 -0.021 0.000 1.303 219 Y HN 0.371 nan 8.280 nan 0.000 0.460 220 E N 1.772 121.840 120.200 -0.221 0.000 2.292 220 E HA 0.625 4.973 4.350 -0.003 0.000 0.272 220 E C -2.467 173.852 176.600 -0.468 0.000 0.881 220 E CA -0.995 55.156 56.400 -0.415 0.000 0.754 220 E CB 2.384 31.856 29.700 -0.380 0.000 1.201 220 E HN 0.795 nan 8.360 nan 0.000 0.425 221 L N 4.415 125.349 121.223 -0.481 0.000 2.385 221 L HA 0.500 4.838 4.340 -0.003 0.000 0.273 221 L C -1.820 174.611 176.870 -0.733 0.000 0.990 221 L CA -0.400 54.184 54.840 -0.427 0.000 0.821 221 L CB 1.714 43.698 42.059 -0.125 0.000 1.279 221 L HN 0.645 nan 8.230 nan 0.000 0.412 222 H N 5.138 124.044 119.070 -0.273 0.000 2.970 222 H HA 0.444 4.998 4.556 -0.003 0.000 0.315 222 H C -1.201 173.973 175.328 -0.258 0.000 0.992 222 H CA -0.509 55.335 56.048 -0.341 0.000 1.363 222 H CB 1.913 31.473 29.762 -0.337 0.000 1.532 222 H HN 0.370 nan 8.280 nan 0.000 0.514 223 V N 5.669 125.460 119.914 -0.205 0.000 2.304 223 V HA 0.211 4.329 4.120 -0.003 0.000 0.269 223 V C -0.027 175.985 176.094 -0.136 0.000 1.036 223 V CA -0.432 61.816 62.300 -0.087 0.000 0.840 223 V CB -0.335 31.455 31.823 -0.056 0.000 1.036 223 V HN 0.416 nan 8.190 nan 0.000 0.466 224 F N 2.476 122.383 119.950 -0.071 0.000 2.399 224 F HA 0.423 4.948 4.527 -0.003 0.000 0.328 224 F C 0.858 176.596 175.800 -0.103 0.000 1.084 224 F CA -0.756 57.127 58.000 -0.194 0.000 1.053 224 F CB 1.268 39.786 39.000 -0.803 0.000 1.209 224 F HN 0.266 nan 8.300 nan 0.000 0.502 225 K N 2.266 122.787 120.400 0.201 0.000 2.110 225 K HA 0.086 4.404 4.320 -0.003 0.000 0.260 225 K C -0.085 176.712 176.600 0.329 0.000 1.126 225 K CA 0.233 56.641 56.287 0.202 0.000 1.005 225 K CB -0.357 32.241 32.500 0.163 0.000 1.336 225 K HN 0.813 nan 8.250 nan 0.000 0.369 226 H N 1.823 121.008 119.070 0.191 0.000 2.755 226 H HA 0.134 4.688 4.556 -0.003 0.000 0.273 226 H C 0.765 176.111 175.328 0.030 0.000 1.055 226 H CA -0.256 55.870 56.048 0.129 0.000 1.191 226 H CB 1.011 30.893 29.762 0.201 0.000 1.536 226 H HN 0.950 nan 8.280 nan 0.000 0.529 227 G N 1.700 110.584 108.800 0.141 0.000 2.660 227 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.215 227 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.215 227 G C -2.640 172.268 174.900 0.014 0.000 1.345 227 G CA -1.164 43.971 45.100 0.058 0.000 0.877 227 G HN 0.028 nan 8.290 nan 0.000 0.549 228 P HA 0.252 nan 4.420 nan 0.000 0.267 228 P C 0.687 177.966 177.300 -0.035 0.000 1.200 228 P CA 0.199 63.313 63.100 0.023 0.000 0.772 228 P CB 0.188 31.902 31.700 0.024 0.000 0.855 229 H N 1.746 120.781 119.070 -0.059 0.000 2.321 229 H HA -0.173 4.381 4.556 -0.003 0.000 0.295 229 H C 2.190 177.410 175.328 -0.181 0.000 1.102 229 H CA 2.734 58.708 56.048 -0.123 0.000 1.266 229 H CB -0.851 28.885 29.762 -0.044 0.000 1.363 229 H HN 0.622 nan 8.280 nan 0.000 0.492 230 G N 0.180 108.989 108.800 0.015 0.000 2.459 230 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 230 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 230 G C 1.720 176.572 174.900 -0.080 0.000 1.183 230 G CA 0.998 46.081 45.100 -0.029 0.000 0.776 230 G HN 0.344 nan 8.290 nan 0.000 0.552 231 L N 1.343 122.516 121.223 -0.083 0.000 2.017 231 L HA 0.158 4.497 4.340 -0.003 0.000 0.208 231 L C 3.099 179.868 176.870 -0.168 0.000 1.073 231 L CA 2.232 57.015 54.840 -0.095 0.000 0.745 231 L CB -0.744 41.275 42.059 -0.067 0.000 0.894 231 L HN 0.244 nan 8.230 nan 0.000 0.432 232 A N -0.570 122.084 122.820 -0.277 0.000 1.883 232 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 232 A C 2.239 179.469 177.584 -0.590 0.000 1.186 232 A CA 2.181 53.916 52.037 -0.503 0.000 0.624 232 A CB -1.081 17.441 19.000 -0.798 0.000 0.822 232 A HN 0.482 nan 8.150 nan 0.000 0.444 233 L N -0.599 120.303 121.223 -0.536 0.000 2.109 233 L HA 0.103 4.441 4.340 -0.003 0.000 0.207 233 L C 2.651 179.465 176.870 -0.094 0.000 1.086 233 L CA 1.855 56.544 54.840 -0.252 0.000 0.760 233 L CB -0.971 41.024 42.059 -0.107 0.000 0.910 233 L HN 0.351 nan 8.230 nan 0.000 0.437 234 A N -0.209 122.555 122.820 -0.094 0.000 1.883 234 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 234 A C 2.090 179.663 177.584 -0.018 0.000 1.186 234 A CA 1.913 53.923 52.037 -0.045 0.000 0.624 234 A CB -0.760 18.211 19.000 -0.048 0.000 0.822 234 A HN 0.572 nan 8.150 nan 0.000 0.444 235 N N 0.461 119.136 118.700 -0.041 0.000 2.084 235 N HA -0.127 4.611 4.740 -0.003 0.000 0.190 235 N C 1.924 177.508 175.510 0.123 0.000 1.030 235 N CA 1.645 54.693 53.050 -0.003 0.000 0.849 235 N CB -0.703 37.745 38.487 -0.065 0.000 1.012 235 N HN 0.470 nan 8.380 nan 0.000 0.423 236 A N 1.277 124.204 122.820 0.178 0.000 1.917 236 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 236 A C 2.210 180.100 177.584 0.510 0.000 1.182 236 A CA 1.973 54.271 52.037 0.435 0.000 0.633 236 A CB -0.779 18.330 19.000 0.183 0.000 0.819 236 A HN 0.508 nan 8.150 nan 0.000 0.448 237 Q N -1.178 118.781 119.800 0.265 0.000 2.016 237 Q HA -0.144 4.195 4.340 -0.003 0.000 0.200 237 Q C 1.877 178.025 176.000 0.245 0.000 0.978 237 Q CA 2.077 58.032 55.803 0.252 0.000 0.833 237 Q CB -0.374 28.408 28.738 0.074 0.000 0.895 237 Q HN 0.501 nan 8.270 nan 0.000 0.427 238 T N -0.087 114.529 114.554 0.103 0.000 3.023 238 T HA 0.157 4.505 4.350 -0.003 0.000 0.266 238 T C 0.624 175.274 174.700 -0.084 0.000 1.093 238 T CA 0.967 63.063 62.100 -0.006 0.000 1.129 238 T CB 0.149 69.004 68.868 -0.021 0.000 0.899 238 T HN 0.395 nan 8.240 nan 0.000 0.491 239 A N 0.590 123.398 122.820 -0.021 0.000 2.806 239 A HA 0.355 4.673 4.320 -0.003 0.000 0.266 239 A C 1.105 178.676 177.584 -0.022 0.000 0.926 239 A CA -0.765 51.221 52.037 -0.085 0.000 1.068 239 A CB -0.368 18.602 19.000 -0.049 0.000 1.189 239 A HN 0.676 nan 8.150 nan 0.000 0.481 240 W N -0.702 120.602 121.300 0.006 0.000 2.812 240 W HA 0.309 4.967 4.660 -0.003 0.000 0.263 240 W C 0.472 176.899 176.519 -0.153 0.000 1.284 240 W CA 0.565 57.852 57.345 -0.096 0.000 1.430 240 W CB -0.663 28.750 29.460 -0.079 0.000 1.088 240 W HN 0.417 nan 8.180 nan 0.000 0.623 250 A N 0.467 123.085 122.820 -0.338 0.000 2.531 250 A HA 0.413 4.732 4.320 -0.003 0.000 0.236 250 A C 0.804 178.049 177.584 -0.566 0.000 1.062 250 A CA 1.033 52.794 52.037 -0.461 0.000 0.760 250 A CB -0.678 18.082 19.000 -0.400 0.000 0.995 250 A HN 1.311 nan 8.150 nan 0.000 0.501 251 H N 1.370 120.290 119.070 -0.249 0.000 2.387 251 H HA -0.184 4.370 4.556 -0.003 0.000 0.299 251 H C 1.794 176.979 175.328 -0.239 0.000 1.090 251 H CA 2.243 58.188 56.048 -0.170 0.000 1.332 251 H CB -0.080 29.704 29.762 0.036 0.000 1.386 251 H HN 0.969 nan 8.280 nan 0.000 0.516 252 W N 0.835 121.993 121.300 -0.236 0.000 2.342 252 W HA -0.180 4.479 4.660 -0.002 0.000 0.297 252 W C 1.452 177.641 176.519 -0.550 0.000 1.213 252 W CA 0.380 57.400 57.345 -0.543 0.000 1.251 252 W CB -1.059 27.700 29.460 -1.168 0.000 1.136 252 W HN 0.211 nan 8.180 nan 0.000 0.526 253 L N 2.333 122.743 121.223 -1.354 0.000 2.044 253 L HA -0.075 4.264 4.340 -0.003 0.000 0.205 253 L C 2.649 179.091 176.870 -0.713 0.000 1.075 253 L CA 2.962 57.020 54.840 -1.304 0.000 0.747 253 L CB -1.259 39.791 42.059 -1.683 0.000 0.903 253 L HN -0.117 nan 8.230 nan 0.000 0.435 254 T N 0.167 114.407 114.554 -0.523 0.000 2.699 254 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 254 T C 1.957 176.536 174.700 -0.201 0.000 1.036 254 T CA 2.089 64.012 62.100 -0.296 0.000 1.147 254 T CB -0.388 68.397 68.868 -0.138 0.000 0.862 254 T HN 0.284 nan 8.240 nan 0.000 0.446 255 L N 0.432 121.555 121.223 -0.167 0.000 2.072 255 L HA -0.014 4.324 4.340 -0.003 0.000 0.205 255 L C 3.078 179.827 176.870 -0.202 0.000 1.079 255 L CA 1.123 55.932 54.840 -0.052 0.000 0.752 255 L CB -0.687 41.368 42.059 -0.006 0.000 0.906 255 L HN 0.239 nan 8.230 nan 0.000 0.436 256 A N 0.277 122.761 122.820 -0.559 0.000 1.902 256 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 256 A C 2.246 179.665 177.584 -0.274 0.000 1.181 256 A CA 1.444 52.913 52.037 -0.947 0.000 0.623 256 A CB -0.708 17.938 19.000 -0.591 0.000 0.818 256 A HN 0.347 nan 8.150 nan 0.000 0.443 257 L N -0.780 120.321 121.223 -0.204 0.000 2.056 257 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 257 L C 2.614 179.500 176.870 0.027 0.000 1.078 257 L CA 1.560 56.367 54.840 -0.055 0.000 0.749 257 L CB -0.618 41.319 42.059 -0.204 0.000 0.901 257 L HN 0.469 nan 8.230 nan 0.000 0.433 258 E N -0.792 119.410 120.200 0.004 0.000 2.077 258 E HA -0.271 4.077 4.350 -0.003 0.000 0.193 258 E C 1.921 178.601 176.600 0.133 0.000 0.989 258 E CA 1.523 57.960 56.400 0.062 0.000 0.800 258 E CB -0.217 29.522 29.700 0.064 0.000 0.746 258 E HN 0.520 nan 8.360 nan 0.000 0.452 259 W N 1.568 122.856 121.300 -0.020 0.000 2.381 259 W HA -0.133 4.524 4.660 -0.004 0.000 0.301 259 W C 1.793 178.340 176.519 0.047 0.000 1.205 259 W CA 1.189 58.564 57.345 0.049 0.000 1.285 259 W CB -0.236 29.294 29.460 0.118 0.000 1.133 259 W HN -0.054 nan 8.180 nan 0.000 0.521 260 L N 0.451 121.772 121.223 0.164 0.000 2.017 260 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 260 L C 2.733 179.580 176.870 -0.038 0.000 1.073 260 L CA 1.591 56.451 54.840 0.034 0.000 0.745 260 L CB -1.340 40.872 42.059 0.254 0.000 0.894 260 L HN 0.100 nan 8.230 nan 0.000 0.432 261 A N -0.390 122.445 122.820 0.025 0.000 1.902 261 A HA -0.281 4.037 4.320 -0.003 0.000 0.217 261 A C 1.948 179.499 177.584 -0.056 0.000 1.181 261 A CA 2.104 54.140 52.037 -0.001 0.000 0.623 261 A CB -0.619 18.396 19.000 0.026 0.000 0.818 261 A HN 0.435 nan 8.150 nan 0.000 0.443 262 D N -0.443 119.909 120.400 -0.080 0.000 2.348 262 D HA -0.053 4.585 4.640 -0.003 0.000 0.216 262 D C 0.359 176.557 176.300 -0.170 0.000 0.970 262 D CA 0.581 54.524 54.000 -0.095 0.000 0.889 262 D CB -0.118 40.647 40.800 -0.058 0.000 0.912 262 D HN 0.291 nan 8.370 nan 0.000 0.524 263 N N 0.587 119.119 118.700 -0.280 0.000 2.455 263 N HA 0.219 4.957 4.740 -0.003 0.000 0.258 263 N C -0.507 174.895 175.510 -0.180 0.000 1.158 263 N CA 0.078 52.944 53.050 -0.308 0.000 0.893 263 N CB 0.336 38.480 38.487 -0.572 0.000 1.173 263 N HN 0.194 nan 8.380 nan 0.000 0.503 264 R N 0.000 120.430 120.500 -0.117 0.000 2.786 264 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 264 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 264 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 264 R HN 0.000 nan 8.270 nan 0.000 0.535