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 2d40_1_D DATA FIRST_RESID 33 DATA SEQUENCE PKTPNANCAP AYWNYQEIRX XXXXXXXXXX XXXXXXXXLV LENPALRGQS DATA SEQUENCE SITATLYAGL QLIXPGEVAP SHRHNQSALR FIVEGKGAFT AVDGERTPXN DATA SEQUENCE EGDFILTPQW RWHDHGNPGD EPVIWLDGLD LPLVNILGCG FAEDYPXXXX DATA SEQUENCE PVTRKEGDYL PRYAANXLPL RHQTGNSSPI FNYRYDRSRE VLHDLTRLGD DATA SEQUENCE ADEWDGYKXR YVNPVTGGYP XPSXGAFLQL LPKGFASRVA RTTDSTIYHV DATA SEQUENCE VEGSGQVIIG NETFSFSAKD IFVVPTWHGV SFQTTQDSVL FSFSDRPVQE DATA SEQUENCE ALGLFREARY 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.271 177.300 -0.048 0.000 1.155 33 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 33 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 34 K N 0.894 121.269 120.400 -0.042 0.000 2.174 34 K HA 0.680 4.747 4.320 -0.422 0.000 0.275 34 K C -0.061 176.492 176.600 -0.079 0.000 1.015 34 K CA 0.273 56.527 56.287 -0.055 0.000 0.933 34 K CB 0.748 33.230 32.500 -0.029 0.000 1.025 34 K HN 0.500 nan 8.250 nan 0.000 0.463 35 T N 2.500 116.967 114.554 -0.145 0.000 0.542 35 T HA -0.100 3.996 4.350 -0.422 0.000 0.774 35 T C -2.651 171.942 174.700 -0.179 0.000 0.992 35 T CA -0.779 61.188 62.100 -0.221 0.000 4.076 35 T CB -0.643 68.182 68.868 -0.072 0.000 2.303 35 T HN 0.462 nan 8.240 nan 0.000 0.398 36 P HA 0.171 nan 4.420 nan 0.000 0.267 36 P C 0.374 177.674 177.300 -0.001 0.000 1.205 36 P CA -0.351 62.676 63.100 -0.121 0.000 0.765 36 P CB 0.408 32.029 31.700 -0.132 0.000 0.828 37 N N 1.468 120.174 118.700 0.009 0.000 2.344 37 N HA -0.020 4.467 4.740 -0.422 0.000 0.236 37 N C 1.506 177.076 175.510 0.100 0.000 1.279 37 N CA 0.285 53.363 53.050 0.047 0.000 0.882 37 N CB 0.313 38.819 38.487 0.033 0.000 1.110 37 N HN 0.381 nan 8.380 nan 0.000 0.436 38 A N 2.188 125.085 122.820 0.128 0.000 1.836 38 A HA -0.209 3.858 4.320 -0.422 0.000 0.215 38 A C 0.604 178.256 177.584 0.113 0.000 1.214 38 A CA 1.342 53.485 52.037 0.176 0.000 0.636 38 A CB -0.766 18.327 19.000 0.154 0.000 0.847 38 A HN 0.834 nan 8.150 nan 0.000 0.451 39 N N -1.181 117.567 118.700 0.080 0.000 2.607 39 N HA -0.171 4.316 4.740 -0.422 0.000 0.285 39 N C -0.335 175.208 175.510 0.055 0.000 1.151 39 N CA 1.584 54.671 53.050 0.062 0.000 0.749 39 N CB -1.788 36.731 38.487 0.054 0.000 0.923 39 N HN 2.036 nan 8.380 nan 0.000 0.552 40 C N -1.501 117.829 119.300 0.050 0.000 0.168 40 C HA 0.305 4.512 4.460 -0.422 0.000 0.017 40 C C 0.036 175.024 174.990 -0.003 0.000 0.171 40 C CA -0.754 58.283 59.018 0.032 0.000 0.499 40 C CB -1.013 26.746 27.740 0.032 0.000 3.212 40 C HN 1.160 nan 8.230 nan 0.000 1.118 41 A N 6.087 128.911 122.820 0.007 0.000 2.295 41 A HA 0.972 5.039 4.320 -0.422 0.000 0.318 41 A C -2.182 175.384 177.584 -0.030 0.000 1.134 41 A CA -1.311 50.723 52.037 -0.005 0.000 0.827 41 A CB 0.506 19.529 19.000 0.039 0.000 1.136 41 A HN 0.961 nan 8.150 nan 0.000 0.493 42 P HA 0.360 nan 4.420 nan 0.000 0.266 42 P C -0.515 176.792 177.300 0.011 0.000 1.193 42 P CA 0.506 63.636 63.100 0.050 0.000 0.770 42 P CB 0.739 32.563 31.700 0.207 0.000 0.836 43 A N 2.187 124.925 122.820 -0.136 0.000 2.577 43 A HA 0.603 4.669 4.320 -0.422 0.000 0.297 43 A C -2.179 175.087 177.584 -0.530 0.000 1.060 43 A CA -0.410 51.365 52.037 -0.436 0.000 0.697 43 A CB 1.035 19.770 19.000 -0.442 0.000 1.281 43 A HN 0.426 nan 8.150 nan 0.000 0.402 44 Y N 1.301 120.993 120.300 -1.014 0.000 2.492 44 Y HA 0.756 5.051 4.550 -0.424 0.000 0.346 44 Y C -1.915 173.570 175.900 -0.691 0.000 0.997 44 Y CA -1.748 55.927 58.100 -0.709 0.000 1.025 44 Y CB 1.554 39.395 38.460 -1.032 0.000 1.263 44 Y HN 0.679 nan 8.280 nan 0.000 0.454 45 W N 6.380 127.223 121.300 -0.761 0.000 2.802 45 W HA 0.194 4.601 4.660 -0.422 0.000 0.331 45 W C -0.651 175.413 176.519 -0.757 0.000 1.021 45 W CA -0.985 55.989 57.345 -0.618 0.000 1.259 45 W CB 1.935 31.265 29.460 -0.217 0.000 1.323 45 W HN 0.565 nan 8.180 nan 0.000 0.432 46 N N 2.802 121.176 118.700 -0.543 0.000 2.442 46 N HA -0.089 4.397 4.740 -0.422 0.000 0.265 46 N C 0.247 175.820 175.510 0.105 0.000 1.138 46 N CA 0.116 53.088 53.050 -0.131 0.000 0.956 46 N CB 0.709 39.213 38.487 0.030 0.000 1.067 46 N HN 0.486 nan 8.380 nan 0.000 0.474 47 Y N 3.382 123.731 120.300 0.081 0.000 2.663 47 Y HA -0.065 4.232 4.550 -0.421 0.000 0.342 47 Y C 1.708 177.654 175.900 0.076 0.000 1.224 47 Y CA 0.485 58.640 58.100 0.091 0.000 1.268 47 Y CB -0.200 38.332 38.460 0.120 0.000 1.070 47 Y HN 0.591 nan 8.280 nan 0.000 0.491 48 Q N 1.405 121.196 119.800 -0.015 0.000 2.344 48 Q HA -0.045 4.042 4.340 -0.422 0.000 0.212 48 Q C -0.229 175.707 176.000 -0.107 0.000 0.943 48 Q CA 0.169 55.917 55.803 -0.091 0.000 0.955 48 Q CB -0.662 28.072 28.738 -0.006 0.000 1.000 48 Q HN 0.689 nan 8.270 nan 0.000 0.488 49 E N -0.429 119.689 120.200 -0.138 0.000 2.280 49 E HA 0.180 4.277 4.350 -0.422 0.000 0.264 49 E C 1.047 177.547 176.600 -0.166 0.000 1.064 49 E CA -0.315 56.026 56.400 -0.099 0.000 0.900 49 E CB 0.801 30.499 29.700 -0.003 0.000 1.123 49 E HN -0.075 nan 8.360 nan 0.000 0.418 50 I N -0.602 119.910 120.570 -0.097 0.000 4.180 50 I HA -0.473 3.444 4.170 -0.422 0.000 0.103 50 I C 1.468 177.532 176.117 -0.089 0.000 0.563 50 I CA 2.691 63.942 61.300 -0.081 0.000 1.077 50 I CB -2.258 35.691 38.000 -0.084 0.000 0.953 50 I HN 0.929 nan 8.210 nan 0.000 0.197 72 V N 5.479 125.357 119.914 -0.059 0.000 2.380 72 V HA 0.402 4.269 4.120 -0.422 0.000 0.286 72 V C 0.494 176.534 176.094 -0.090 0.000 1.015 72 V CA -0.592 61.671 62.300 -0.061 0.000 0.834 72 V CB 1.507 33.281 31.823 -0.082 0.000 1.009 72 V HN 0.664 nan 8.190 nan 0.000 0.428 73 L N 3.782 124.972 121.223 -0.055 0.000 2.483 73 L HA 0.412 4.499 4.340 -0.422 0.000 0.276 73 L C 0.279 177.027 176.870 -0.203 0.000 1.213 73 L CA 0.159 54.925 54.840 -0.123 0.000 0.843 73 L CB 0.126 42.173 42.059 -0.020 0.000 1.107 73 L HN 0.603 nan 8.230 nan 0.000 0.487 74 E N 2.665 122.644 120.200 -0.367 0.000 2.220 74 E HA 0.327 4.424 4.350 -0.422 0.000 0.256 74 E C -1.248 175.220 176.600 -0.220 0.000 0.881 74 E CA -0.539 55.577 56.400 -0.472 0.000 0.766 74 E CB 1.345 30.369 29.700 -1.126 0.000 1.187 74 E HN 0.689 nan 8.360 nan 0.000 0.419 75 N N 2.457 121.233 118.700 0.127 0.000 2.240 75 N HA 0.592 5.079 4.740 -0.422 0.000 0.302 75 N C -2.785 172.925 175.510 0.332 0.000 1.106 75 N CA -1.699 51.464 53.050 0.188 0.000 0.778 75 N CB 2.298 40.846 38.487 0.103 0.000 1.431 75 N HN 0.073 nan 8.380 nan 0.000 0.479 76 P HA 0.226 nan 4.420 nan 0.000 0.346 76 P C 0.497 177.851 177.300 0.090 0.000 1.306 76 P CA -0.362 62.824 63.100 0.143 0.000 0.778 76 P CB -0.082 31.683 31.700 0.108 0.000 1.710 77 A N -0.806 122.051 122.820 0.061 0.000 2.386 77 A HA -0.152 3.915 4.320 -0.422 0.000 0.207 77 A C 0.797 178.415 177.584 0.057 0.000 1.333 77 A CA 1.399 53.469 52.037 0.055 0.000 0.754 77 A CB -2.036 16.995 19.000 0.052 0.000 0.765 77 A HN 0.358 nan 8.150 nan 0.000 0.546 78 L N -1.036 120.226 121.223 0.066 0.000 3.255 78 L HA 0.229 4.316 4.340 -0.422 0.000 0.293 78 L C 0.751 177.660 176.870 0.065 0.000 1.302 78 L CA -0.699 54.179 54.840 0.062 0.000 0.977 78 L CB 0.136 42.234 42.059 0.066 0.000 1.390 78 L HN 0.291 nan 8.230 nan 0.000 0.588 79 R N 1.914 122.452 120.500 0.062 0.000 2.560 79 R HA -0.061 4.025 4.340 -0.422 0.000 0.296 79 R C 1.141 177.473 176.300 0.054 0.000 0.873 79 R CA 1.440 57.576 56.100 0.060 0.000 1.140 79 R CB 0.079 30.409 30.300 0.050 0.000 0.875 79 R HN 0.623 nan 8.270 nan 0.000 0.419 80 G N 3.605 112.439 108.800 0.058 0.000 2.198 80 G HA2 -0.303 3.404 3.960 -0.422 0.000 0.260 80 G HA3 -0.303 3.404 3.960 -0.422 0.000 0.260 80 G C 0.386 175.317 174.900 0.051 0.000 1.025 80 G CA 0.627 45.757 45.100 0.051 0.000 0.769 80 G HN 0.762 nan 8.290 nan 0.000 0.507 81 Q N -0.450 119.385 119.800 0.059 0.000 2.247 81 Q HA 0.340 4.427 4.340 -0.422 0.000 0.211 81 Q C 1.299 177.347 176.000 0.081 0.000 0.861 81 Q CA 0.383 56.223 55.803 0.061 0.000 0.949 81 Q CB 0.487 29.259 28.738 0.058 0.000 1.115 81 Q HN 0.707 nan 8.270 nan 0.000 0.507 82 S N 1.260 117.013 115.700 0.089 0.000 3.550 82 S HA -0.158 4.059 4.470 -0.422 0.000 0.372 82 S C -0.332 174.358 174.600 0.151 0.000 0.966 82 S CA 0.802 59.079 58.200 0.130 0.000 1.229 82 S CB -1.786 61.523 63.200 0.182 0.000 0.917 82 S HN 0.569 nan 8.310 nan 0.000 0.496 83 S N -1.673 114.071 115.700 0.074 0.000 2.562 83 S HA 0.631 4.847 4.470 -0.422 0.000 0.274 83 S C 0.234 174.850 174.600 0.025 0.000 1.160 83 S CA -0.338 57.901 58.200 0.065 0.000 0.933 83 S CB 1.592 64.852 63.200 0.099 0.000 1.100 83 S HN 0.596 nan 8.310 nan 0.000 0.468 84 I N 1.866 122.426 120.570 -0.018 0.000 3.030 84 I HA 0.241 4.158 4.170 -0.422 0.000 0.270 84 I C 0.798 176.945 176.117 0.051 0.000 1.211 84 I CA 1.591 62.891 61.300 -0.000 0.000 1.479 84 I CB -0.588 37.348 38.000 -0.107 0.000 1.105 84 I HN 0.975 nan 8.210 nan 0.000 0.447 85 T N -1.313 113.264 114.554 0.039 0.000 2.773 85 T HA 0.663 4.760 4.350 -0.422 0.000 0.278 85 T C 1.067 175.800 174.700 0.055 0.000 1.011 85 T CA 0.102 62.227 62.100 0.041 0.000 1.014 85 T CB 1.600 70.481 68.868 0.023 0.000 1.293 85 T HN 0.159 nan 8.240 nan 0.000 0.554 86 A N 0.062 122.913 122.820 0.051 0.000 2.066 86 A HA 0.030 4.096 4.320 -0.422 0.000 0.218 86 A C 2.095 179.713 177.584 0.055 0.000 1.157 86 A CA 1.981 54.050 52.037 0.053 0.000 0.670 86 A CB -0.879 18.149 19.000 0.047 0.000 0.804 86 A HN 0.850 nan 8.150 nan 0.000 0.453 87 T N -3.356 111.233 114.554 0.058 0.000 3.042 87 T HA 0.435 4.532 4.350 -0.422 0.000 0.245 87 T C 0.603 175.354 174.700 0.085 0.000 1.029 87 T CA -0.015 62.123 62.100 0.064 0.000 1.120 87 T CB -0.197 68.704 68.868 0.055 0.000 0.917 87 T HN 0.149 nan 8.240 nan 0.000 0.467 88 L N 0.671 121.954 121.223 0.101 0.000 2.322 88 L HA 0.639 4.725 4.340 -0.422 0.000 0.269 88 L C -0.960 176.021 176.870 0.185 0.000 1.012 88 L CA -1.651 53.285 54.840 0.159 0.000 0.815 88 L CB 1.796 43.968 42.059 0.188 0.000 1.295 88 L HN 0.242 nan 8.230 nan 0.000 0.438 89 Y N 1.242 121.602 120.300 0.099 0.000 2.409 89 Y HA 0.744 5.037 4.550 -0.428 0.000 0.339 89 Y C -0.637 175.335 175.900 0.121 0.000 1.033 89 Y CA -0.725 57.420 58.100 0.075 0.000 1.094 89 Y CB 1.711 40.197 38.460 0.044 0.000 1.210 89 Y HN 0.588 nan 8.280 nan 0.000 0.456 90 A N 3.266 125.743 122.820 -0.571 0.000 2.539 90 A HA 0.947 5.014 4.320 -0.422 0.000 0.296 90 A C -0.754 176.389 177.584 -0.736 0.000 1.073 90 A CA -0.178 51.611 52.037 -0.413 0.000 0.700 90 A CB 1.472 20.402 19.000 -0.116 0.000 1.296 90 A HN 1.456 nan 8.150 nan 0.000 0.405 91 G N -0.441 108.154 108.800 -0.343 0.000 2.559 91 G HA2 0.579 4.286 3.960 -0.422 0.000 0.291 91 G HA3 0.579 4.286 3.960 -0.422 0.000 0.291 91 G C -2.147 172.693 174.900 -0.100 0.000 1.424 91 G CA -0.528 44.417 45.100 -0.259 0.000 0.786 91 G HN 0.735 nan 8.290 nan 0.000 0.485 92 L N -0.123 121.032 121.223 -0.112 0.000 2.332 92 L HA 0.801 4.888 4.340 -0.422 0.000 0.269 92 L C 0.151 176.897 176.870 -0.207 0.000 1.016 92 L CA -0.665 54.113 54.840 -0.103 0.000 0.809 92 L CB 1.893 43.918 42.059 -0.057 0.000 1.280 92 L HN 0.700 nan 8.230 nan 0.000 0.447 93 Q N 1.032 120.579 119.800 -0.422 0.000 2.340 93 Q HA 0.587 4.674 4.340 -0.422 0.000 0.276 93 Q C -2.016 173.503 176.000 -0.802 0.000 1.048 93 Q CA -0.704 54.680 55.803 -0.699 0.000 0.832 93 Q CB 2.638 30.700 28.738 -1.126 0.000 1.373 93 Q HN 0.478 nan 8.270 nan 0.000 0.409 94 L N 3.815 124.709 121.223 -0.550 0.000 2.341 94 L HA 0.725 4.812 4.340 -0.422 0.000 0.278 94 L C -1.283 175.388 176.870 -0.332 0.000 1.005 94 L CA -0.357 54.268 54.840 -0.359 0.000 0.818 94 L CB 1.841 43.787 42.059 -0.188 0.000 1.259 94 L HN 0.635 nan 8.230 nan 0.000 0.418 98 G N 0.919 109.736 108.800 0.030 0.000 2.253 98 G HA2 -0.215 3.492 3.960 -0.422 0.000 0.251 98 G HA3 -0.215 3.492 3.960 -0.422 0.000 0.251 98 G C 0.018 174.937 174.900 0.032 0.000 0.998 98 G CA 0.346 45.465 45.100 0.032 0.000 0.621 98 G HN 0.741 nan 8.290 nan 0.000 0.524 99 E N 0.089 120.307 120.200 0.030 0.000 2.366 99 E HA 0.560 4.657 4.350 -0.422 0.000 0.266 99 E C -0.192 176.433 176.600 0.042 0.000 1.051 99 E CA -0.259 56.162 56.400 0.034 0.000 0.884 99 E CB 2.256 31.977 29.700 0.035 0.000 1.006 99 E HN 0.172 nan 8.360 nan 0.000 0.417 100 V N 0.667 120.596 119.914 0.026 0.000 3.040 100 V HA 0.731 4.598 4.120 -0.422 0.000 0.312 100 V C -0.778 175.283 176.094 -0.056 0.000 1.115 100 V CA -0.741 61.554 62.300 -0.008 0.000 0.998 100 V CB 2.066 33.892 31.823 0.005 0.000 1.042 100 V HN 0.840 nan 8.190 nan 0.000 0.433 101 A N 3.243 125.954 122.820 -0.183 0.000 2.454 101 A HA 1.011 5.078 4.320 -0.422 0.000 0.302 101 A C -2.917 174.550 177.584 -0.196 0.000 1.079 101 A CA -1.617 50.288 52.037 -0.220 0.000 0.731 101 A CB 1.973 20.706 19.000 -0.445 0.000 1.299 101 A HN 0.593 nan 8.150 nan 0.000 0.413 102 P HA 0.312 nan 4.420 nan 0.000 0.276 102 P C -0.217 177.002 177.300 -0.135 0.000 1.261 102 P CA -0.085 62.962 63.100 -0.088 0.000 0.800 102 P CB 1.134 32.824 31.700 -0.017 0.000 1.066 103 S N 0.380 115.994 115.700 -0.144 0.000 2.462 103 S HA 0.504 4.720 4.470 -0.422 0.000 0.294 103 S C 0.071 174.640 174.600 -0.051 0.000 1.144 103 S CA -0.555 57.510 58.200 -0.225 0.000 1.088 103 S CB 0.410 63.428 63.200 -0.304 0.000 1.009 103 S HN 0.733 nan 8.310 nan 0.000 0.484 104 H N 1.425 120.423 119.070 -0.121 0.000 3.218 104 H HA 0.707 5.008 4.556 -0.424 0.000 0.303 104 H C -0.820 174.310 175.328 -0.329 0.000 1.605 104 H CA -1.226 54.803 56.048 -0.032 0.000 1.298 104 H CB 1.488 31.176 29.762 -0.123 0.000 1.856 104 H HN 0.809 nan 8.280 nan 0.000 0.656 105 R N 0.416 120.777 120.500 -0.233 0.000 2.629 105 R HA 0.313 4.400 4.340 -0.422 0.000 0.266 105 R C -1.921 174.052 176.300 -0.544 0.000 1.051 105 R CA -0.444 55.225 56.100 -0.718 0.000 0.895 105 R CB 2.020 31.434 30.300 -1.476 0.000 1.246 105 R HN 1.018 nan 8.270 nan 0.000 0.459 106 H N 0.192 119.242 119.070 -0.034 0.000 2.960 106 H HA 0.396 4.696 4.556 -0.426 0.000 0.323 106 H C -0.469 175.078 175.328 0.365 0.000 1.326 106 H CA -1.068 55.083 56.048 0.172 0.000 1.124 106 H CB 0.371 30.227 29.762 0.156 0.000 1.853 106 H HN 0.423 nan 8.280 nan 0.000 0.536 107 N N -0.375 118.702 118.700 0.628 0.000 2.409 107 N HA -0.051 4.436 4.740 -0.422 0.000 0.179 107 N C -0.284 175.397 175.510 0.285 0.000 1.032 107 N CA 0.484 53.796 53.050 0.437 0.000 0.898 107 N CB -0.038 38.646 38.487 0.328 0.000 0.971 107 N HN 0.513 nan 8.380 nan 0.000 0.441 108 Q N 0.422 120.359 119.800 0.230 0.000 2.330 108 Q HA 0.157 4.244 4.340 -0.422 0.000 0.279 108 Q C -0.073 176.012 176.000 0.142 0.000 1.024 108 Q CA 0.374 56.218 55.803 0.068 0.000 0.900 108 Q CB 0.634 29.272 28.738 -0.165 0.000 1.221 108 Q HN -0.033 nan 8.270 nan 0.000 0.396 109 S N 0.832 116.575 115.700 0.071 0.000 2.610 109 S HA 0.800 5.017 4.470 -0.422 0.000 0.273 109 S C -0.657 173.946 174.600 0.006 0.000 1.274 109 S CA -0.460 57.766 58.200 0.042 0.000 1.023 109 S CB 1.096 64.314 63.200 0.029 0.000 0.962 109 S HN 0.665 nan 8.310 nan 0.000 0.523 110 A N 1.613 124.409 122.820 -0.040 0.000 2.517 110 A HA 0.674 4.741 4.320 -0.422 0.000 0.297 110 A C -1.354 176.160 177.584 -0.116 0.000 1.050 110 A CA -0.853 51.147 52.037 -0.061 0.000 0.694 110 A CB 0.752 19.724 19.000 -0.047 0.000 1.277 110 A HN 0.751 nan 8.150 nan 0.000 0.400 111 L N -0.825 120.336 121.223 -0.104 0.000 2.354 111 L HA 0.986 5.073 4.340 -0.422 0.000 0.269 111 L C -0.328 176.475 176.870 -0.111 0.000 1.005 111 L CA -0.744 54.032 54.840 -0.106 0.000 0.819 111 L CB 1.829 43.948 42.059 0.100 0.000 1.311 111 L HN 0.609 nan 8.230 nan 0.000 0.423 112 R N 1.910 122.299 120.500 -0.185 0.000 2.502 112 R HA 0.545 4.632 4.340 -0.422 0.000 0.300 112 R C -1.812 174.358 176.300 -0.217 0.000 0.984 112 R CA -0.364 55.563 56.100 -0.289 0.000 0.882 112 R CB 2.173 32.027 30.300 -0.743 0.000 1.180 112 R HN 0.645 nan 8.270 nan 0.000 0.444 113 F N 3.974 123.760 119.950 -0.273 0.000 2.375 113 F HA 0.367 4.638 4.527 -0.426 0.000 0.361 113 F C -0.100 175.545 175.800 -0.259 0.000 1.117 113 F CA -0.840 56.922 58.000 -0.396 0.000 1.037 113 F CB 0.895 39.441 39.000 -0.757 0.000 1.192 113 F HN 0.220 nan 8.300 nan 0.000 0.452 114 I N 6.952 127.115 120.570 -0.679 0.000 2.587 114 I HA -0.009 3.908 4.170 -0.422 0.000 0.284 114 I C 0.974 176.931 176.117 -0.268 0.000 1.134 114 I CA -0.007 61.094 61.300 -0.331 0.000 1.410 114 I CB 0.393 38.200 38.000 -0.322 0.000 1.392 114 I HN 0.697 nan 8.210 nan 0.000 0.545 115 V N 3.554 123.421 119.914 -0.077 0.000 2.426 115 V HA 0.095 3.961 4.120 -0.422 0.000 0.242 115 V C 0.839 176.896 176.094 -0.062 0.000 1.036 115 V CA 1.221 63.486 62.300 -0.058 0.000 1.044 115 V CB -0.214 31.575 31.823 -0.056 0.000 0.688 115 V HN 0.966 nan 8.190 nan 0.000 0.462 116 E N -1.053 119.139 120.200 -0.015 0.000 2.431 116 E HA 0.453 4.550 4.350 -0.422 0.000 0.287 116 E C -0.708 175.909 176.600 0.028 0.000 1.032 116 E CA 0.165 56.572 56.400 0.011 0.000 0.839 116 E CB 1.625 31.360 29.700 0.059 0.000 1.218 116 E HN 0.573 nan 8.360 nan 0.000 0.424 117 G N 3.227 112.040 108.800 0.021 0.000 2.911 117 G HA2 -0.016 3.691 3.960 -0.422 0.000 0.686 117 G HA3 -0.016 3.691 3.960 -0.422 0.000 0.686 117 G C -1.127 173.785 174.900 0.019 0.000 1.136 117 G CA -0.261 44.855 45.100 0.026 0.000 0.764 117 G HN 0.661 nan 8.290 nan 0.000 0.626 118 K N 1.173 121.586 120.400 0.022 0.000 2.328 118 K HA 0.864 4.931 4.320 -0.422 0.000 0.246 118 K C 0.954 177.574 176.600 0.033 0.000 0.955 118 K CA -0.465 55.834 56.287 0.021 0.000 0.817 118 K CB 2.215 34.726 32.500 0.018 0.000 1.208 118 K HN 2.348 nan 8.250 nan 0.000 0.432 119 G N -0.178 108.648 108.800 0.043 0.000 2.195 119 G HA2 -0.215 3.492 3.960 -0.422 0.000 0.224 119 G HA3 -0.215 3.492 3.960 -0.422 0.000 0.224 119 G C 0.191 175.144 174.900 0.089 0.000 0.990 119 G CA -0.041 45.096 45.100 0.062 0.000 0.639 119 G HN 0.979 nan 8.290 nan 0.000 0.514 120 A N -0.136 122.725 122.820 0.069 0.000 2.257 120 A HA 0.954 5.021 4.320 -0.422 0.000 0.289 120 A C -0.172 177.472 177.584 0.101 0.000 1.095 120 A CA 0.296 52.363 52.037 0.051 0.000 0.836 120 A CB 0.515 19.527 19.000 0.021 0.000 1.111 120 A HN 1.723 nan 8.150 nan 0.000 0.497 121 F N -1.964 118.009 119.950 0.039 0.000 2.626 121 F HA 0.771 5.044 4.527 -0.423 0.000 0.311 121 F C -0.516 175.298 175.800 0.023 0.000 1.088 121 F CA -0.689 57.319 58.000 0.014 0.000 0.949 121 F CB 1.318 40.333 39.000 0.025 0.000 1.322 121 F HN 0.377 nan 8.300 nan 0.000 0.461 122 T N 1.976 116.623 114.554 0.155 0.000 2.856 122 T HA 0.796 4.893 4.350 -0.422 0.000 0.283 122 T C -0.608 174.273 174.700 0.301 0.000 1.008 122 T CA -0.460 61.702 62.100 0.104 0.000 0.997 122 T CB 1.504 70.317 68.868 -0.091 0.000 0.992 122 T HN 0.963 nan 8.240 nan 0.000 0.454 123 A N 2.314 125.282 122.820 0.247 0.000 2.325 123 A HA 0.845 4.912 4.320 -0.422 0.000 0.333 123 A C -0.852 176.683 177.584 -0.083 0.000 1.155 123 A CA -0.608 51.506 52.037 0.127 0.000 0.814 123 A CB 1.061 20.136 19.000 0.126 0.000 1.206 123 A HN 0.658 nan 8.150 nan 0.000 0.482 124 V N 1.933 121.646 119.914 -0.336 0.000 2.525 124 V HA 0.363 4.230 4.120 -0.422 0.000 0.299 124 V C -0.181 175.649 176.094 -0.439 0.000 1.034 124 V CA 0.243 62.248 62.300 -0.492 0.000 0.863 124 V CB 1.368 32.575 31.823 -1.027 0.000 0.999 124 V HN 1.189 nan 8.190 nan 0.000 0.423 125 D N 4.353 124.625 120.400 -0.214 0.000 2.686 125 D HA -0.156 4.231 4.640 -0.422 0.000 0.235 125 D C 1.118 177.360 176.300 -0.096 0.000 1.160 125 D CA 2.170 56.117 54.000 -0.088 0.000 0.645 125 D CB -0.984 39.748 40.800 -0.113 0.000 1.039 125 D HN 1.574 nan 8.370 nan 0.000 0.423 126 G N -0.323 108.405 108.800 -0.120 0.000 2.175 126 G HA2 -0.316 3.391 3.960 -0.422 0.000 0.244 126 G HA3 -0.316 3.391 3.960 -0.422 0.000 0.244 126 G C 0.083 174.934 174.900 -0.081 0.000 0.982 126 G CA 0.315 45.349 45.100 -0.111 0.000 0.641 126 G HN 0.696 nan 8.290 nan 0.000 0.527 127 E N 0.100 120.246 120.200 -0.091 0.000 2.222 127 E HA 0.632 4.728 4.350 -0.422 0.000 0.267 127 E C 0.191 176.852 176.600 0.102 0.000 0.884 127 E CA -1.017 55.398 56.400 0.025 0.000 0.764 127 E CB 1.069 30.849 29.700 0.134 0.000 1.169 127 E HN 0.314 nan 8.360 nan 0.000 0.413 128 R N 1.573 122.134 120.500 0.102 0.000 2.486 128 R HA 0.393 4.480 4.340 -0.422 0.000 0.286 128 R C -0.619 175.805 176.300 0.206 0.000 0.999 128 R CA -0.481 55.685 56.100 0.110 0.000 0.993 128 R CB 1.964 32.146 30.300 -0.197 0.000 1.084 128 R HN 0.392 nan 8.270 nan 0.000 0.487 129 T N 3.201 117.895 114.554 0.232 0.000 2.928 129 T HA 0.418 4.515 4.350 -0.422 0.000 0.296 129 T C -2.541 172.215 174.700 0.093 0.000 1.000 129 T CA -2.166 59.995 62.100 0.102 0.000 0.989 129 T CB 1.602 70.419 68.868 -0.085 0.000 1.005 129 T HN 0.243 nan 8.240 nan 0.000 0.442 133 E N 0.292 120.410 120.200 -0.136 0.000 2.868 133 E HA 0.079 4.176 4.350 -0.422 0.000 0.246 133 E C 0.888 177.248 176.600 -0.400 0.000 0.962 133 E CA 1.663 57.929 56.400 -0.224 0.000 0.955 133 E CB -0.269 29.349 29.700 -0.138 0.000 0.903 133 E HN 0.781 nan 8.360 nan 0.000 0.524 134 G N 4.075 112.470 108.800 -0.675 0.000 2.195 134 G HA2 -0.208 3.499 3.960 -0.422 0.000 0.224 134 G HA3 -0.208 3.499 3.960 -0.422 0.000 0.224 134 G C -0.308 174.092 174.900 -0.834 0.000 0.990 134 G CA 0.000 44.512 45.100 -0.981 0.000 0.639 134 G HN 0.637 nan 8.290 nan 0.000 0.514 135 D N 0.114 120.149 120.400 -0.608 0.000 2.424 135 D HA 0.384 4.771 4.640 -0.422 0.000 0.244 135 D C -0.011 175.986 176.300 -0.505 0.000 1.134 135 D CA 0.111 53.908 54.000 -0.337 0.000 0.881 135 D CB 0.674 41.331 40.800 -0.237 0.000 1.191 135 D HN 0.127 nan 8.370 nan 0.000 0.445 136 F N 3.496 123.254 119.950 -0.320 0.000 2.303 136 F HA 0.312 4.558 4.527 -0.467 0.000 0.368 136 F C -0.710 174.972 175.800 -0.196 0.000 1.105 136 F CA -0.978 56.856 58.000 -0.277 0.000 1.153 136 F CB 0.091 38.867 39.000 -0.374 0.000 1.362 136 F HN 0.012 nan 8.300 nan 0.000 0.511 137 I N 5.950 126.304 120.570 -0.361 0.000 2.396 137 I HA 0.406 4.323 4.170 -0.422 0.000 0.292 137 I C -0.154 175.654 176.117 -0.516 0.000 0.999 137 I CA -0.647 60.396 61.300 -0.430 0.000 1.310 137 I CB 1.001 38.780 38.000 -0.368 0.000 1.404 137 I HN 0.414 nan 8.210 nan 0.000 0.496 138 L N 4.274 125.236 121.223 -0.435 0.000 2.333 138 L HA 0.680 4.766 4.340 -0.422 0.000 0.269 138 L C 0.349 177.060 176.870 -0.266 0.000 1.010 138 L CA -0.247 54.367 54.840 -0.376 0.000 0.818 138 L CB 2.299 44.155 42.059 -0.337 0.000 1.306 138 L HN 0.810 nan 8.230 nan 0.000 0.430 139 T N -0.489 113.887 114.554 -0.297 0.000 2.912 139 T HA 0.626 4.723 4.350 -0.422 0.000 0.326 139 T C -2.600 171.913 174.700 -0.311 0.000 1.080 139 T CA -1.932 59.941 62.100 -0.379 0.000 1.000 139 T CB 1.024 69.491 68.868 -0.669 0.000 1.008 139 T HN 0.186 nan 8.240 nan 0.000 0.473 140 P HA 0.066 nan 4.420 nan 0.000 0.269 140 P C 0.833 178.075 177.300 -0.096 0.000 1.217 140 P CA -0.335 62.684 63.100 -0.135 0.000 0.783 140 P CB 0.545 32.167 31.700 -0.131 0.000 0.898 141 Q N 0.431 120.235 119.800 0.007 0.000 2.488 141 Q HA -0.055 4.032 4.340 -0.422 0.000 0.211 141 Q C 0.279 176.408 176.000 0.215 0.000 0.967 141 Q CA 1.068 56.941 55.803 0.116 0.000 0.926 141 Q CB -0.078 28.742 28.738 0.137 0.000 0.992 141 Q HN 0.551 nan 8.270 nan 0.000 0.506 142 W N 0.770 121.987 121.300 -0.139 0.000 0.923 142 W HA 0.428 4.830 4.660 -0.430 0.000 0.297 142 W C -1.372 174.949 176.519 -0.331 0.000 0.847 142 W CA -0.556 56.664 57.345 -0.209 0.000 1.867 142 W CB 0.713 30.076 29.460 -0.162 0.000 1.493 142 W HN -0.078 nan 8.180 nan 0.000 0.494 143 R N 0.930 121.183 120.500 -0.411 0.000 2.561 143 R HA 0.225 4.312 4.340 -0.422 0.000 0.297 143 R C -0.747 175.300 176.300 -0.422 0.000 0.969 143 R CA -0.663 55.170 56.100 -0.445 0.000 0.879 143 R CB 1.564 31.714 30.300 -0.250 0.000 1.178 143 R HN -0.012 nan 8.270 nan 0.000 0.445 144 W N 4.479 125.644 121.300 -0.226 0.000 2.314 144 W HA -0.037 4.374 4.660 -0.416 0.000 0.339 144 W C 1.055 177.441 176.519 -0.223 0.000 1.293 144 W CA 0.583 57.764 57.345 -0.273 0.000 1.288 144 W CB 0.239 29.531 29.460 -0.280 0.000 1.186 144 W HN 0.500 nan 8.180 nan 0.000 0.566 145 H N 0.602 119.559 119.070 -0.188 0.000 3.037 145 H HA 0.572 4.880 4.556 -0.414 0.000 0.355 145 H C -0.810 174.345 175.328 -0.289 0.000 1.263 145 H CA -1.104 54.794 56.048 -0.250 0.000 1.129 145 H CB 1.923 31.520 29.762 -0.276 0.000 1.861 145 H HN 0.564 nan 8.280 nan 0.000 0.546 146 D N 0.151 120.466 120.400 -0.141 0.000 2.809 146 D HA 0.249 4.635 4.640 -0.422 0.000 0.336 146 D C -0.997 175.236 176.300 -0.112 0.000 1.367 146 D CA -0.502 53.343 54.000 -0.258 0.000 0.815 146 D CB 2.020 42.668 40.800 -0.253 0.000 1.381 146 D HN 0.814 nan 8.370 nan 0.000 0.471 147 H N -2.863 116.129 119.070 -0.130 0.000 2.918 147 H HA 0.808 5.110 4.556 -0.423 0.000 0.303 147 H C -0.681 174.304 175.328 -0.572 0.000 1.380 147 H CA -0.647 55.166 56.048 -0.392 0.000 1.134 147 H CB 1.534 31.138 29.762 -0.265 0.000 1.842 147 H HN 0.831 nan 8.280 nan 0.000 0.533 148 G N -0.753 107.585 108.800 -0.769 0.000 2.489 148 G HA2 0.363 4.070 3.960 -0.422 0.000 0.291 148 G HA3 0.363 4.070 3.960 -0.422 0.000 0.291 148 G C -2.069 172.660 174.900 -0.285 0.000 1.487 148 G CA -0.943 43.969 45.100 -0.313 0.000 0.795 148 G HN 1.118 nan 8.290 nan 0.000 0.513 149 N N 0.630 119.307 118.700 -0.038 0.000 2.442 149 N HA 0.547 5.033 4.740 -0.422 0.000 0.274 149 N C -2.305 173.247 175.510 0.071 0.000 1.002 149 N CA -1.924 51.144 53.050 0.030 0.000 0.910 149 N CB 3.467 41.976 38.487 0.037 0.000 1.244 149 N HN 0.285 nan 8.380 nan 0.000 0.492 150 P HA 0.125 nan 4.420 nan 0.000 0.253 150 P C 0.321 177.662 177.300 0.068 0.000 1.508 150 P CA 0.120 63.275 63.100 0.093 0.000 0.883 150 P CB 0.109 31.878 31.700 0.115 0.000 1.519 151 G N 0.995 109.832 108.800 0.062 0.000 2.568 151 G HA2 0.312 4.019 3.960 -0.422 0.000 0.293 151 G HA3 0.312 4.019 3.960 -0.422 0.000 0.293 151 G C -0.203 174.719 174.900 0.036 0.000 1.347 151 G CA -0.464 44.666 45.100 0.049 0.000 1.039 151 G HN 0.015 nan 8.290 nan 0.000 0.523 152 D N -1.583 118.835 120.400 0.031 0.000 2.469 152 D HA 0.188 4.575 4.640 -0.422 0.000 0.215 152 D C 0.113 176.427 176.300 0.023 0.000 1.154 152 D CA -0.020 53.995 54.000 0.024 0.000 0.832 152 D CB 0.760 41.574 40.800 0.023 0.000 1.008 152 D HN 0.395 nan 8.370 nan 0.000 0.506 153 E N 0.911 121.127 120.200 0.025 0.000 2.248 153 E HA 0.380 4.476 4.350 -0.422 0.000 0.267 153 E C -2.694 173.918 176.600 0.021 0.000 0.877 153 E CA -2.499 53.916 56.400 0.024 0.000 0.759 153 E CB 2.247 31.964 29.700 0.027 0.000 1.182 153 E HN -0.081 nan 8.360 nan 0.000 0.418 154 P HA 0.032 nan 4.420 nan 0.000 0.268 154 P C -0.932 176.376 177.300 0.014 0.000 1.205 154 P CA -0.138 62.965 63.100 0.005 0.000 0.771 154 P CB 0.578 32.280 31.700 0.003 0.000 0.858 155 V N 3.858 123.774 119.914 0.003 0.000 2.588 155 V HA 0.435 4.302 4.120 -0.422 0.000 0.304 155 V C 0.029 176.124 176.094 0.000 0.000 1.042 155 V CA -0.461 61.860 62.300 0.035 0.000 0.877 155 V CB 2.192 34.060 31.823 0.076 0.000 0.996 155 V HN 0.306 nan 8.190 nan 0.000 0.425 156 I N 3.689 124.284 120.570 0.043 0.000 2.608 156 I HA 0.749 4.666 4.170 -0.422 0.000 0.295 156 I C -0.671 175.530 176.117 0.139 0.000 1.049 156 I CA -0.740 60.552 61.300 -0.014 0.000 1.063 156 I CB 1.581 39.619 38.000 0.062 0.000 1.248 156 I HN 1.005 nan 8.210 nan 0.000 0.424 157 W N 4.297 125.558 121.300 -0.065 0.000 3.062 157 W HA 0.815 5.223 4.660 -0.420 0.000 0.336 157 W C -2.201 174.278 176.519 -0.066 0.000 1.224 157 W CA -1.221 56.065 57.345 -0.099 0.000 1.159 157 W CB 0.987 30.362 29.460 -0.140 0.000 1.454 157 W HN 0.594 nan 8.180 nan 0.000 0.569 158 L N 3.096 124.526 121.223 0.345 0.000 2.264 158 L HA 0.338 4.425 4.340 -0.422 0.000 0.289 158 L C -0.724 176.331 176.870 0.309 0.000 1.044 158 L CA -0.274 54.700 54.840 0.223 0.000 0.807 158 L CB 0.725 42.824 42.059 0.066 0.000 1.192 158 L HN 0.439 nan 8.230 nan 0.000 0.425 159 D N 2.999 123.575 120.400 0.293 0.000 2.198 159 D HA 0.660 5.046 4.640 -0.422 0.000 0.247 159 D C -0.302 176.109 176.300 0.186 0.000 1.010 159 D CA -0.094 54.079 54.000 0.288 0.000 0.880 159 D CB 2.399 43.441 40.800 0.402 0.000 1.209 159 D HN 0.656 nan 8.370 nan 0.000 0.451 160 G N 0.905 109.752 108.800 0.077 0.000 2.741 160 G HA2 0.625 4.332 3.960 -0.422 0.000 0.293 160 G HA3 0.625 4.332 3.960 -0.422 0.000 0.293 160 G C -1.212 173.730 174.900 0.070 0.000 1.457 160 G CA -0.483 44.623 45.100 0.010 0.000 1.098 160 G HN 0.341 nan 8.290 nan 0.000 0.536 161 L N 0.983 122.331 121.223 0.207 0.000 2.540 161 L HA 0.494 4.581 4.340 -0.422 0.000 0.256 161 L C -0.692 176.258 176.870 0.133 0.000 1.001 161 L CA -1.277 53.626 54.840 0.104 0.000 0.843 161 L CB 2.572 44.632 42.059 0.001 0.000 1.436 161 L HN 0.569 nan 8.230 nan 0.000 0.410 162 D N 0.771 121.213 120.400 0.070 0.000 2.460 162 D HA 0.140 4.527 4.640 -0.422 0.000 0.229 162 D C 1.296 177.621 176.300 0.042 0.000 1.170 162 D CA -0.306 53.739 54.000 0.074 0.000 0.827 162 D CB 0.302 41.138 40.800 0.059 0.000 0.973 162 D HN 0.507 nan 8.370 nan 0.000 0.496 163 L N 0.215 121.446 121.223 0.014 0.000 1.991 163 L HA -0.214 3.873 4.340 -0.422 0.000 0.221 163 L C -0.372 176.508 176.870 0.016 0.000 1.079 163 L CA 2.180 57.007 54.840 -0.022 0.000 0.778 163 L CB -1.733 40.278 42.059 -0.081 0.000 0.893 163 L HN 0.158 nan 8.230 nan 0.000 0.437 164 P HA -0.192 nan 4.420 nan 0.000 0.216 164 P C 1.665 178.989 177.300 0.040 0.000 1.150 164 P CA 1.192 64.323 63.100 0.053 0.000 0.837 164 P CB 0.025 31.771 31.700 0.076 0.000 0.786 165 L N 0.237 121.487 121.223 0.045 0.000 2.072 165 L HA -0.078 4.009 4.340 -0.422 0.000 0.205 165 L C 2.160 179.046 176.870 0.027 0.000 1.079 165 L CA 1.483 56.345 54.840 0.037 0.000 0.752 165 L CB -1.261 40.824 42.059 0.043 0.000 0.906 165 L HN -0.103 nan 8.230 nan 0.000 0.436 166 V N -2.361 117.568 119.914 0.025 0.000 2.626 166 V HA -0.168 3.699 4.120 -0.422 0.000 0.252 166 V C 2.163 178.260 176.094 0.007 0.000 1.067 166 V CA 2.072 64.385 62.300 0.021 0.000 1.081 166 V CB -1.315 30.524 31.823 0.028 0.000 0.686 166 V HN 0.551 nan 8.190 nan 0.000 0.468 167 N N 0.799 119.500 118.700 0.002 0.000 2.270 167 N HA -0.086 4.401 4.740 -0.422 0.000 0.181 167 N C 1.821 177.329 175.510 -0.003 0.000 1.016 167 N CA 1.771 54.815 53.050 -0.009 0.000 0.870 167 N CB -0.147 38.335 38.487 -0.008 0.000 0.979 167 N HN 0.673 nan 8.380 nan 0.000 0.431 168 I N -2.013 118.562 120.570 0.008 0.000 3.030 168 I HA 0.184 4.101 4.170 -0.422 0.000 0.270 168 I C 1.478 177.601 176.117 0.009 0.000 1.211 168 I CA 0.645 61.951 61.300 0.009 0.000 1.479 168 I CB -1.230 36.779 38.000 0.015 0.000 1.105 168 I HN 0.158 nan 8.210 nan 0.000 0.447 169 L N 1.702 122.932 121.223 0.012 0.000 2.313 169 L HA 0.395 4.481 4.340 -0.422 0.000 0.214 169 L C 2.067 178.944 176.870 0.011 0.000 1.119 169 L CA 1.008 55.857 54.840 0.015 0.000 0.809 169 L CB -0.851 41.221 42.059 0.022 0.000 0.933 169 L HN 0.627 nan 8.230 nan 0.000 0.449 170 G N -0.723 108.077 108.800 0.000 0.000 2.203 170 G HA2 -0.218 3.489 3.960 -0.422 0.000 0.231 170 G HA3 -0.218 3.489 3.960 -0.422 0.000 0.231 170 G C 0.059 174.954 174.900 -0.008 0.000 1.058 170 G CA -0.138 44.953 45.100 -0.015 0.000 0.781 170 G HN 0.338 nan 8.290 nan 0.000 0.496 171 C N 0.698 120.001 119.300 0.005 0.000 2.994 171 C HA 0.608 4.815 4.460 -0.422 0.000 0.250 171 C C 1.462 176.501 174.990 0.082 0.000 1.814 171 C CA -0.455 58.613 59.018 0.083 0.000 1.730 171 C CB -0.051 27.747 27.740 0.098 0.000 3.258 171 C HN 1.078 nan 8.230 nan 0.000 0.472 172 G N 0.737 109.481 108.800 -0.093 0.000 2.356 172 G HA2 0.564 4.271 3.960 -0.422 0.000 0.300 172 G HA3 0.564 4.271 3.960 -0.422 0.000 0.300 172 G C -0.837 173.911 174.900 -0.254 0.000 1.107 172 G CA 0.346 45.390 45.100 -0.094 0.000 0.960 172 G HN 0.327 nan 8.290 nan 0.000 0.418 173 F N 1.000 121.038 119.950 0.146 0.000 2.577 173 F HA 0.770 5.042 4.527 -0.426 0.000 0.318 173 F C 0.303 176.304 175.800 0.334 0.000 1.065 173 F CA -0.609 57.518 58.000 0.212 0.000 0.929 173 F CB 2.864 41.977 39.000 0.189 0.000 1.237 173 F HN 0.668 nan 8.300 nan 0.000 0.468 174 A N 2.066 125.155 122.820 0.447 0.000 2.566 174 A HA 0.698 4.765 4.320 -0.422 0.000 0.297 174 A C -1.562 176.141 177.584 0.199 0.000 1.059 174 A CA -0.689 51.516 52.037 0.280 0.000 0.691 174 A CB 1.720 20.824 19.000 0.174 0.000 1.282 174 A HN 0.797 nan 8.150 nan 0.000 0.401 175 E N 1.410 121.653 120.200 0.072 0.000 2.343 175 E HA 0.568 4.665 4.350 -0.422 0.000 0.278 175 E C -1.729 174.972 176.600 0.169 0.000 0.910 175 E CA -0.836 55.627 56.400 0.105 0.000 0.757 175 E CB 1.636 31.417 29.700 0.135 0.000 1.218 175 E HN 0.356 nan 8.360 nan 0.000 0.435 176 D N 1.285 121.796 120.400 0.185 0.000 2.302 176 D HA 0.106 4.493 4.640 -0.422 0.000 0.248 176 D C -0.993 175.429 176.300 0.203 0.000 1.094 176 D CA -0.078 54.049 54.000 0.211 0.000 0.897 176 D CB 0.383 41.241 40.800 0.097 0.000 1.200 176 D HN 0.318 nan 8.370 nan 0.000 0.429 177 Y N 2.178 122.436 120.300 -0.069 0.000 2.712 177 Y HA 0.107 4.403 4.550 -0.423 0.000 0.333 177 Y C -1.543 174.175 175.900 -0.304 0.000 1.225 177 Y CA -1.261 56.468 58.100 -0.620 0.000 1.499 177 Y CB -0.144 37.845 38.460 -0.785 0.000 1.288 177 Y HN 0.406 nan 8.280 nan 0.000 0.575 184 V N 1.133 120.969 119.914 -0.130 0.000 2.227 184 V HA -0.098 3.769 4.120 -0.422 0.000 0.238 184 V C 1.221 177.267 176.094 -0.080 0.000 1.039 184 V CA 2.392 64.626 62.300 -0.110 0.000 0.990 184 V CB -1.489 30.272 31.823 -0.103 0.000 0.635 184 V HN 0.986 nan 8.190 nan 0.000 0.453 185 T N 0.532 115.050 114.554 -0.061 0.000 2.528 185 T HA -0.224 3.873 4.350 -0.422 0.000 0.498 185 T C -0.070 174.616 174.700 -0.023 0.000 0.801 185 T CA 0.962 63.040 62.100 -0.037 0.000 2.620 185 T CB -0.982 67.868 68.868 -0.029 0.000 1.643 185 T HN 0.920 nan 8.240 nan 0.000 0.454 186 R N 0.170 120.662 120.500 -0.013 0.000 3.179 186 R HA 0.105 4.192 4.340 -0.422 0.000 0.292 186 R C -0.452 175.855 176.300 0.012 0.000 0.725 186 R CA 0.303 56.410 56.100 0.012 0.000 0.938 186 R CB -0.252 30.061 30.300 0.021 0.000 1.505 186 R HN 0.823 nan 8.270 nan 0.000 0.408 187 K N 2.251 122.657 120.400 0.011 0.000 2.530 187 K HA -0.071 3.995 4.320 -0.422 0.000 0.280 187 K C -0.224 176.394 176.600 0.029 0.000 1.004 187 K CA 0.462 56.751 56.287 0.004 0.000 1.071 187 K CB 0.500 32.998 32.500 -0.004 0.000 0.876 187 K HN 0.559 nan 8.250 nan 0.000 0.487 188 E N 2.626 122.832 120.200 0.009 0.000 2.414 188 E HA -0.025 4.072 4.350 -0.422 0.000 0.263 188 E C 0.512 177.124 176.600 0.021 0.000 1.000 188 E CA 0.954 57.371 56.400 0.030 0.000 0.914 188 E CB 0.221 29.912 29.700 -0.015 0.000 0.948 188 E HN 0.854 nan 8.360 nan 0.000 0.444 189 G N 4.289 113.113 108.800 0.040 0.000 2.176 189 G HA2 -0.272 3.434 3.960 -0.422 0.000 0.232 189 G HA3 -0.272 3.434 3.960 -0.422 0.000 0.232 189 G C 0.692 175.525 174.900 -0.111 0.000 0.986 189 G CA 0.325 45.380 45.100 -0.076 0.000 0.643 189 G HN 0.760 nan 8.290 nan 0.000 0.522 190 D N 0.300 120.721 120.400 0.035 0.000 2.103 190 D HA -0.110 4.277 4.640 -0.422 0.000 0.199 190 D C 2.247 178.574 176.300 0.045 0.000 0.978 190 D CA 1.506 55.535 54.000 0.049 0.000 0.829 190 D CB -0.122 40.760 40.800 0.137 0.000 0.981 190 D HN 0.734 nan 8.370 nan 0.000 0.464 191 Y N 0.868 121.239 120.300 0.118 0.000 2.384 191 Y HA -0.074 4.225 4.550 -0.419 0.000 0.289 191 Y C 2.185 178.123 175.900 0.064 0.000 1.152 191 Y CA 0.469 58.700 58.100 0.219 0.000 1.258 191 Y CB -0.697 37.895 38.460 0.219 0.000 0.979 191 Y HN -0.068 nan 8.280 nan 0.000 0.549 192 L N 1.382 122.129 121.223 -0.794 0.000 1.933 192 L HA -0.161 3.926 4.340 -0.422 0.000 0.220 192 L C 0.105 176.800 176.870 -0.291 0.000 1.078 192 L CA 2.039 56.499 54.840 -0.632 0.000 0.773 192 L CB -1.870 39.875 42.059 -0.523 0.000 0.890 192 L HN 0.210 nan 8.230 nan 0.000 0.434 193 P HA -0.141 nan 4.420 nan 0.000 0.225 193 P C 1.389 178.564 177.300 -0.208 0.000 1.156 193 P CA 1.314 64.310 63.100 -0.173 0.000 0.787 193 P CB -0.058 31.555 31.700 -0.145 0.000 0.802 194 R N -1.179 119.150 120.500 -0.285 0.000 2.119 194 R HA -0.038 4.049 4.340 -0.422 0.000 0.222 194 R C 1.086 176.922 176.300 -0.774 0.000 1.088 194 R CA 1.276 57.048 56.100 -0.546 0.000 0.984 194 R CB -0.009 29.860 30.300 -0.717 0.000 0.884 194 R HN 0.227 nan 8.270 nan 0.000 0.447 195 Y N -3.482 116.798 120.300 -0.034 0.000 2.666 195 Y HA 0.417 4.718 4.550 -0.416 0.000 0.260 195 Y C 0.562 176.448 175.900 -0.023 0.000 1.089 195 Y CA -0.103 57.977 58.100 -0.033 0.000 1.246 195 Y CB 1.220 39.682 38.460 0.003 0.000 1.353 195 Y HN 0.023 nan 8.280 nan 0.000 0.558 196 A N 0.054 122.898 122.820 0.040 0.000 2.605 196 A HA 0.776 4.842 4.320 -0.422 0.000 0.292 196 A C 0.894 178.471 177.584 -0.012 0.000 1.055 196 A CA 0.441 52.495 52.037 0.028 0.000 0.969 196 A CB -0.172 18.823 19.000 -0.008 0.000 1.236 196 A HN 0.155 nan 8.150 nan 0.000 0.534 197 A N 0.623 123.427 122.820 -0.026 0.000 2.610 197 A HA 0.548 4.615 4.320 -0.422 0.000 0.290 197 A C 0.187 177.761 177.584 -0.018 0.000 1.001 197 A CA -0.220 51.800 52.037 -0.030 0.000 1.004 197 A CB -0.172 18.794 19.000 -0.056 0.000 1.220 197 A HN 0.380 nan 8.150 nan 0.000 0.507 201 P HA 0.293 nan 4.420 nan 0.000 0.269 201 P C 0.820 178.155 177.300 0.059 0.000 1.215 201 P CA -0.485 62.614 63.100 -0.002 0.000 0.780 201 P CB 0.599 32.323 31.700 0.039 0.000 0.898 202 L N 1.242 122.493 121.223 0.045 0.000 2.141 202 L HA -0.053 4.034 4.340 -0.422 0.000 0.209 202 L C 1.684 178.597 176.870 0.072 0.000 1.094 202 L CA 1.770 56.639 54.840 0.048 0.000 0.763 202 L CB -0.470 41.606 42.059 0.028 0.000 0.908 202 L HN 0.395 nan 8.230 nan 0.000 0.437 203 R N -2.687 117.866 120.500 0.089 0.000 2.659 203 R HA 0.089 4.176 4.340 -0.422 0.000 0.418 203 R C 1.105 177.471 176.300 0.111 0.000 1.076 203 R CA -0.139 56.010 56.100 0.082 0.000 1.093 203 R CB 0.034 30.365 30.300 0.051 0.000 1.400 203 R HN 0.158 nan 8.270 nan 0.000 0.583 204 H N 2.388 121.499 119.070 0.069 0.000 2.315 204 H HA -0.253 4.048 4.556 -0.426 0.000 0.284 204 H C -0.231 175.142 175.328 0.074 0.000 1.102 204 H CA 2.701 58.811 56.048 0.103 0.000 1.159 204 H CB 0.109 29.955 29.762 0.140 0.000 1.382 204 H HN 0.151 nan 8.280 nan 0.000 0.542 205 Q N 0.019 119.778 119.800 -0.069 0.000 2.821 205 Q HA -0.185 3.902 4.340 -0.422 0.000 0.138 205 Q C -0.574 175.212 176.000 -0.357 0.000 1.496 205 Q CA 1.091 56.807 55.803 -0.144 0.000 0.514 205 Q CB -1.276 27.413 28.738 -0.082 0.000 0.674 205 Q HN 0.641 nan 8.270 nan 0.000 0.317 206 T N -0.200 114.231 114.554 -0.206 0.000 2.843 206 T HA 0.710 4.807 4.350 -0.422 0.000 0.302 206 T C 0.691 175.373 174.700 -0.029 0.000 1.232 206 T CA 0.163 62.177 62.100 -0.143 0.000 1.009 206 T CB 1.969 70.751 68.868 -0.143 0.000 1.254 206 T HN 0.451 nan 8.240 nan 0.000 0.504 207 G N 1.360 110.146 108.800 -0.022 0.000 2.680 207 G HA2 0.251 3.958 3.960 -0.422 0.000 0.224 207 G HA3 0.251 3.958 3.960 -0.422 0.000 0.224 207 G C 0.068 174.978 174.900 0.017 0.000 1.454 207 G CA -0.225 44.874 45.100 -0.001 0.000 0.900 207 G HN 0.777 nan 8.290 nan 0.000 0.570 208 N N 0.392 119.099 118.700 0.011 0.000 2.499 208 N HA 0.481 4.968 4.740 -0.422 0.000 0.281 208 N C -0.227 175.295 175.510 0.021 0.000 1.098 208 N CA 0.140 53.204 53.050 0.022 0.000 0.979 208 N CB 1.573 40.070 38.487 0.017 0.000 1.121 208 N HN 0.524 nan 8.380 nan 0.000 0.466 209 S N 0.308 116.028 115.700 0.033 0.000 3.725 209 S HA 0.572 4.788 4.470 -0.422 0.000 0.307 209 S C -0.690 173.925 174.600 0.024 0.000 1.149 209 S CA -0.697 57.515 58.200 0.021 0.000 1.207 209 S CB 1.380 64.608 63.200 0.046 0.000 1.611 209 S HN 0.569 nan 8.310 nan 0.000 0.592 210 S N 1.956 117.667 115.700 0.019 0.000 3.611 210 S HA 0.040 4.257 4.470 -0.422 0.000 0.843 210 S C -2.604 171.958 174.600 -0.063 0.000 0.399 210 S CA 0.032 58.248 58.200 0.028 0.000 1.357 210 S CB -0.466 62.803 63.200 0.116 0.000 0.758 210 S HN 0.646 nan 8.310 nan 0.000 1.083 211 P HA 0.090 nan 4.420 nan 0.000 0.231 211 P C 0.683 177.882 177.300 -0.170 0.000 1.158 211 P CA 0.407 63.290 63.100 -0.361 0.000 0.763 211 P CB -0.229 30.767 31.700 -1.173 0.000 0.805 212 I N 1.993 122.484 120.570 -0.131 0.000 2.363 212 I HA 0.054 3.971 4.170 -0.422 0.000 0.292 212 I C 1.275 177.108 176.117 -0.474 0.000 1.075 212 I CA -0.514 60.602 61.300 -0.308 0.000 1.333 212 I CB -1.180 36.581 38.000 -0.398 0.000 1.415 212 I HN -0.023 nan 8.210 nan 0.000 0.502 213 F N 2.539 121.959 119.950 -0.884 0.000 2.678 213 F HA 0.435 4.704 4.527 -0.430 0.000 0.305 213 F C 0.548 175.952 175.800 -0.661 0.000 1.090 213 F CA -0.785 56.811 58.000 -0.673 0.000 1.272 213 F CB -0.291 38.393 39.000 -0.526 0.000 1.060 213 F HN 0.454 nan 8.300 nan 0.000 0.576 214 N N 0.189 118.259 118.700 -1.050 0.000 2.581 214 N HA 0.208 4.695 4.740 -0.422 0.000 0.279 214 N C -1.792 173.516 175.510 -0.336 0.000 1.124 214 N CA -0.524 52.176 53.050 -0.583 0.000 0.833 214 N CB 0.674 38.857 38.487 -0.507 0.000 1.338 214 N HN 0.089 nan 8.380 nan 0.000 0.533 215 Y N 2.679 122.925 120.300 -0.091 0.000 2.636 215 Y HA 0.247 4.555 4.550 -0.404 0.000 0.341 215 Y C 0.613 176.598 175.900 0.141 0.000 1.169 215 Y CA -0.659 57.509 58.100 0.113 0.000 1.498 215 Y CB 0.016 38.587 38.460 0.185 0.000 1.362 215 Y HN 0.231 nan 8.280 nan 0.000 0.494 216 R N 1.289 121.897 120.500 0.179 0.000 2.523 216 R HA -0.179 3.908 4.340 -0.422 0.000 0.281 216 R C 0.906 177.361 176.300 0.259 0.000 0.969 216 R CA 0.331 56.526 56.100 0.157 0.000 1.093 216 R CB 0.255 30.607 30.300 0.086 0.000 0.917 216 R HN 0.765 nan 8.270 nan 0.000 0.408 217 Y N 2.901 123.254 120.300 0.087 0.000 2.128 217 Y HA -0.336 3.958 4.550 -0.427 0.000 0.284 217 Y C 1.961 177.925 175.900 0.106 0.000 1.154 217 Y CA 2.104 60.277 58.100 0.121 0.000 1.149 217 Y CB 0.111 38.608 38.460 0.062 0.000 0.976 217 Y HN 0.758 nan 8.280 nan 0.000 0.505 218 D N -0.461 120.006 120.400 0.113 0.000 2.149 218 D HA -0.212 4.174 4.640 -0.422 0.000 0.198 218 D C 1.946 178.233 176.300 -0.022 0.000 0.990 218 D CA 1.568 55.573 54.000 0.008 0.000 0.839 218 D CB -0.659 40.163 40.800 0.036 0.000 0.948 218 D HN 0.284 nan 8.370 nan 0.000 0.460 219 R N 0.256 120.774 120.500 0.030 0.000 2.070 219 R HA 0.018 4.104 4.340 -0.422 0.000 0.232 219 R C 2.602 178.925 176.300 0.037 0.000 1.138 219 R CA 1.654 57.782 56.100 0.045 0.000 0.936 219 R CB -0.370 29.987 30.300 0.095 0.000 0.839 219 R HN 0.095 nan 8.270 nan 0.000 0.429 220 S N 0.145 115.896 115.700 0.084 0.000 2.387 220 S HA -0.058 4.159 4.470 -0.422 0.000 0.226 220 S C 1.853 176.415 174.600 -0.063 0.000 1.026 220 S CA 0.664 58.926 58.200 0.105 0.000 0.972 220 S CB -0.103 63.299 63.200 0.337 0.000 0.814 220 S HN 0.216 nan 8.310 nan 0.000 0.477 221 R N 1.469 121.793 120.500 -0.293 0.000 2.092 221 R HA -0.060 4.027 4.340 -0.422 0.000 0.231 221 R C 2.108 178.302 176.300 -0.176 0.000 1.119 221 R CA 1.530 57.370 56.100 -0.434 0.000 0.970 221 R CB -0.480 29.274 30.300 -0.911 0.000 0.864 221 R HN 0.346 nan 8.270 nan 0.000 0.440 222 E N 0.145 120.272 120.200 -0.121 0.000 2.077 222 E HA -0.101 3.996 4.350 -0.422 0.000 0.193 222 E C 1.989 178.597 176.600 0.014 0.000 0.989 222 E CA 1.431 57.821 56.400 -0.018 0.000 0.800 222 E CB -0.294 29.403 29.700 -0.005 0.000 0.746 222 E HN 0.082 nan 8.360 nan 0.000 0.452 223 V N 0.937 120.842 119.914 -0.015 0.000 2.250 223 V HA -0.327 3.540 4.120 -0.422 0.000 0.250 223 V C 2.509 178.570 176.094 -0.054 0.000 1.060 223 V CA 2.166 64.451 62.300 -0.026 0.000 1.030 223 V CB -0.596 31.216 31.823 -0.018 0.000 0.643 223 V HN 0.349 nan 8.190 nan 0.000 0.445 224 L N -0.819 120.373 121.223 -0.052 0.000 2.141 224 L HA -0.170 3.917 4.340 -0.422 0.000 0.209 224 L C 2.574 179.363 176.870 -0.135 0.000 1.094 224 L CA 1.837 56.630 54.840 -0.077 0.000 0.763 224 L CB -0.873 41.165 42.059 -0.035 0.000 0.908 224 L HN 0.536 nan 8.230 nan 0.000 0.437 225 H N -0.166 118.804 119.070 -0.168 0.000 2.395 225 H HA -0.191 4.111 4.556 -0.423 0.000 0.299 225 H C 1.669 176.887 175.328 -0.182 0.000 1.070 225 H CA 1.653 57.600 56.048 -0.169 0.000 1.356 225 H CB 0.316 30.009 29.762 -0.114 0.000 1.401 225 H HN 0.269 nan 8.280 nan 0.000 0.524 226 D N 0.643 120.881 120.400 -0.270 0.000 2.183 226 D HA -0.084 4.303 4.640 -0.422 0.000 0.203 226 D C 2.598 178.731 176.300 -0.278 0.000 0.969 226 D CA 0.350 54.168 54.000 -0.304 0.000 0.842 226 D CB -0.118 40.601 40.800 -0.135 0.000 0.957 226 D HN 0.414 nan 8.370 nan 0.000 0.484 227 L N 0.401 121.463 121.223 -0.268 0.000 2.083 227 L HA -0.160 3.926 4.340 -0.422 0.000 0.209 227 L C 2.603 179.202 176.870 -0.452 0.000 1.083 227 L CA 1.654 56.330 54.840 -0.273 0.000 0.752 227 L CB -0.995 40.930 42.059 -0.225 0.000 0.899 227 L HN 0.154 nan 8.230 nan 0.000 0.433 228 T N -2.547 111.549 114.554 -0.765 0.000 2.833 228 T HA -0.222 3.874 4.350 -0.422 0.000 0.269 228 T C 1.921 176.469 174.700 -0.253 0.000 1.054 228 T CA 0.959 62.645 62.100 -0.689 0.000 1.135 228 T CB -0.365 68.220 68.868 -0.472 0.000 0.869 228 T HN 0.302 nan 8.240 nan 0.000 0.466 229 R N 0.036 120.380 120.500 -0.259 0.000 2.237 229 R HA 0.173 4.260 4.340 -0.422 0.000 0.219 229 R C 1.292 177.546 176.300 -0.078 0.000 1.080 229 R CA 0.474 56.486 56.100 -0.147 0.000 0.995 229 R CB -0.173 30.030 30.300 -0.162 0.000 0.875 229 R HN 0.296 nan 8.270 nan 0.000 0.462 230 L N -1.775 119.407 121.223 -0.068 0.000 2.609 230 L HA 0.322 4.409 4.340 -0.422 0.000 0.230 230 L C 0.881 177.771 176.870 0.033 0.000 1.087 230 L CA 0.516 55.343 54.840 -0.021 0.000 0.874 230 L CB 0.911 42.951 42.059 -0.033 0.000 1.114 230 L HN 0.165 nan 8.230 nan 0.000 0.488 231 G N -2.341 106.510 108.800 0.086 0.000 2.490 231 G HA2 0.316 4.023 3.960 -0.422 0.000 0.308 231 G HA3 0.316 4.023 3.960 -0.422 0.000 0.308 231 G C -1.756 173.258 174.900 0.190 0.000 1.286 231 G CA -0.627 44.544 45.100 0.118 0.000 0.825 231 G HN -0.193 nan 8.290 nan 0.000 0.479 232 D N 0.661 121.133 120.400 0.120 0.000 2.225 232 D HA 0.565 4.952 4.640 -0.422 0.000 0.249 232 D C 0.833 177.074 176.300 -0.097 0.000 1.052 232 D CA 0.270 54.305 54.000 0.059 0.000 0.909 232 D CB 1.789 42.607 40.800 0.029 0.000 1.186 232 D HN 0.627 nan 8.370 nan 0.000 0.431 233 A N 1.638 124.259 122.820 -0.331 0.000 2.466 233 A HA 0.030 4.097 4.320 -0.422 0.000 0.238 233 A C 0.455 177.899 177.584 -0.233 0.000 1.074 233 A CA -0.062 51.587 52.037 -0.646 0.000 0.774 233 A CB 0.244 18.836 19.000 -0.681 0.000 1.015 233 A HN 0.570 nan 8.150 nan 0.000 0.498 234 D N 0.278 120.566 120.400 -0.187 0.000 2.302 234 D HA 0.100 4.486 4.640 -0.422 0.000 0.248 234 D C 0.534 176.903 176.300 0.114 0.000 1.094 234 D CA -0.111 53.913 54.000 0.039 0.000 0.897 234 D CB 0.800 41.657 40.800 0.095 0.000 1.200 234 D HN 0.622 nan 8.370 nan 0.000 0.429 235 E N 2.527 122.760 120.200 0.055 0.000 2.371 235 E HA -0.045 4.052 4.350 -0.422 0.000 0.194 235 E C 1.410 177.851 176.600 -0.266 0.000 1.012 235 E CA 0.353 56.630 56.400 -0.205 0.000 0.860 235 E CB 0.424 29.709 29.700 -0.693 0.000 0.811 235 E HN 0.667 nan 8.360 nan 0.000 0.502 236 W N 0.936 122.289 121.300 0.087 0.000 2.481 236 W HA -0.022 4.386 4.660 -0.421 0.000 0.293 236 W C 0.862 177.514 176.519 0.221 0.000 1.201 236 W CA 0.448 57.857 57.345 0.107 0.000 1.328 236 W CB 0.046 29.510 29.460 0.007 0.000 1.112 236 W HN 0.042 nan 8.180 nan 0.000 0.546 237 D N -1.512 119.100 120.400 0.352 0.000 2.469 237 D HA 0.263 4.649 4.640 -0.422 0.000 0.213 237 D C 1.507 177.780 176.300 -0.045 0.000 1.135 237 D CA 0.891 54.997 54.000 0.177 0.000 0.834 237 D CB 0.613 41.486 40.800 0.123 0.000 1.009 237 D HN 0.091 nan 8.370 nan 0.000 0.507 238 G N 1.265 109.981 108.800 -0.139 0.000 2.527 238 G HA2 -0.303 3.404 3.960 -0.422 0.000 0.268 238 G HA3 -0.303 3.404 3.960 -0.422 0.000 0.268 238 G C -0.682 173.990 174.900 -0.381 0.000 1.175 238 G CA -0.466 44.331 45.100 -0.505 0.000 0.962 238 G HN 0.277 nan 8.290 nan 0.000 0.560 239 Y N 1.965 122.166 120.300 -0.165 0.000 2.700 239 Y HA 0.623 4.918 4.550 -0.425 0.000 0.333 239 Y C 0.856 176.715 175.900 -0.068 0.000 1.036 239 Y CA -0.035 58.013 58.100 -0.085 0.000 1.287 239 Y CB 1.221 39.632 38.460 -0.083 0.000 1.132 239 Y HN 0.633 nan 8.280 nan 0.000 0.510 243 Y N 1.726 121.885 120.300 -0.236 0.000 2.359 243 Y HA 0.350 4.631 4.550 -0.449 0.000 0.330 243 Y C 0.325 176.096 175.900 -0.215 0.000 1.143 243 Y CA 0.189 58.114 58.100 -0.292 0.000 1.318 243 Y CB 1.468 39.656 38.460 -0.454 0.000 1.234 243 Y HN 0.183 nan 8.280 nan 0.000 0.522 244 V N 3.530 123.465 119.914 0.035 0.000 2.604 244 V HA 0.228 4.094 4.120 -0.422 0.000 0.305 244 V C -0.353 175.857 176.094 0.194 0.000 1.043 244 V CA -1.448 60.891 62.300 0.065 0.000 0.888 244 V CB 1.937 33.785 31.823 0.041 0.000 0.995 244 V HN 0.690 nan 8.190 nan 0.000 0.429 245 N N 6.535 125.319 118.700 0.140 0.000 2.405 245 N HA 0.190 4.676 4.740 -0.422 0.000 0.260 245 N C -1.258 174.322 175.510 0.116 0.000 1.152 245 N CA -1.804 51.340 53.050 0.156 0.000 0.948 245 N CB 1.540 40.090 38.487 0.105 0.000 1.111 245 N HN 0.357 nan 8.380 nan 0.000 0.485 246 P HA -0.091 nan 4.420 nan 0.000 0.223 246 P C 1.080 178.418 177.300 0.062 0.000 1.151 246 P CA 0.572 63.730 63.100 0.096 0.000 0.787 246 P CB 0.466 32.234 31.700 0.114 0.000 0.788 247 V N 0.622 120.569 119.914 0.056 0.000 2.759 247 V HA -0.097 3.770 4.120 -0.422 0.000 0.256 247 V C 2.309 178.442 176.094 0.065 0.000 1.080 247 V CA 2.392 64.728 62.300 0.059 0.000 1.101 247 V CB -1.560 30.324 31.823 0.101 0.000 0.698 247 V HN 0.391 nan 8.190 nan 0.000 0.477 248 T N -5.322 109.264 114.554 0.054 0.000 3.080 248 T HA 0.352 4.449 4.350 -0.422 0.000 0.280 248 T C 1.496 176.204 174.700 0.013 0.000 0.926 248 T CA 0.954 63.077 62.100 0.038 0.000 0.883 248 T CB 0.883 69.776 68.868 0.042 0.000 1.194 248 T HN 0.844 nan 8.240 nan 0.000 0.541 249 G N 0.932 109.739 108.800 0.012 0.000 2.189 249 G HA2 -0.114 3.592 3.960 -0.422 0.000 0.267 249 G HA3 -0.114 3.592 3.960 -0.422 0.000 0.267 249 G C 0.698 175.550 174.900 -0.080 0.000 0.975 249 G CA 0.286 45.375 45.100 -0.019 0.000 0.644 249 G HN 1.112 nan 8.290 nan 0.000 0.537 250 G N -1.085 107.675 108.800 -0.067 0.000 2.531 250 G HA2 0.547 4.254 3.960 -0.422 0.000 0.253 250 G HA3 0.547 4.254 3.960 -0.422 0.000 0.253 250 G C 0.036 174.805 174.900 -0.217 0.000 1.439 250 G CA -0.750 44.261 45.100 -0.149 0.000 1.056 250 G HN 0.249 nan 8.290 nan 0.000 0.555 251 Y N 0.900 121.207 120.300 0.012 0.000 2.480 251 Y HA 0.268 4.808 4.550 -0.017 0.000 0.338 251 Y C -1.314 174.606 175.900 0.034 0.000 1.220 251 Y CA -1.172 56.929 58.100 0.001 0.000 1.430 251 Y CB -0.039 38.412 38.460 -0.015 0.000 1.311 251 Y HN 0.224 nan 8.280 nan 0.000 0.575 258 A N -0.142 122.260 122.820 -0.696 0.000 2.486 258 A HA 0.942 5.009 4.320 -0.422 0.000 0.300 258 A C -1.577 175.398 177.584 -1.016 0.000 1.048 258 A CA -0.700 50.907 52.037 -0.717 0.000 0.696 258 A CB 1.185 19.909 19.000 -0.460 0.000 1.278 258 A HN 1.159 nan 8.150 nan 0.000 0.405 259 F N 0.613 120.422 119.950 -0.234 0.000 2.588 259 F HA 0.741 5.049 4.527 -0.364 0.000 0.310 259 F C -0.564 175.123 175.800 -0.189 0.000 1.082 259 F CA -0.910 56.960 58.000 -0.218 0.000 0.929 259 F CB 2.130 41.018 39.000 -0.187 0.000 1.254 259 F HN 0.469 nan 8.300 nan 0.000 0.455 260 L N 3.160 124.354 121.223 -0.048 0.000 2.362 260 L HA 0.613 4.700 4.340 -0.422 0.000 0.275 260 L C -0.964 175.928 176.870 0.037 0.000 0.998 260 L CA -0.195 54.681 54.840 0.059 0.000 0.820 260 L CB 1.768 43.864 42.059 0.061 0.000 1.270 260 L HN 0.790 nan 8.230 nan 0.000 0.415 261 Q N 4.049 123.883 119.800 0.057 0.000 2.397 261 Q HA 0.619 4.706 4.340 -0.422 0.000 0.275 261 Q C -1.949 174.053 176.000 0.003 0.000 1.090 261 Q CA -1.006 54.801 55.803 0.007 0.000 0.809 261 Q CB 2.658 31.367 28.738 -0.047 0.000 1.362 261 Q HN 0.606 nan 8.270 nan 0.000 0.431 262 L N 3.015 124.241 121.223 0.005 0.000 2.322 262 L HA 0.548 4.635 4.340 -0.422 0.000 0.281 262 L C -1.826 174.986 176.870 -0.097 0.000 1.014 262 L CA -0.592 54.254 54.840 0.011 0.000 0.815 262 L CB 1.608 43.706 42.059 0.066 0.000 1.247 262 L HN 0.782 nan 8.230 nan 0.000 0.421 263 L N 7.330 128.470 121.223 -0.139 0.000 2.353 263 L HA 0.520 4.607 4.340 -0.422 0.000 0.270 263 L C -2.220 174.600 176.870 -0.084 0.000 1.003 263 L CA -1.723 52.929 54.840 -0.312 0.000 0.862 263 L CB 1.379 43.329 42.059 -0.182 0.000 1.221 263 L HN 0.473 nan 8.230 nan 0.000 0.430 264 P HA -0.039 nan 4.420 nan 0.000 0.268 264 P C -0.444 176.937 177.300 0.135 0.000 1.208 264 P CA -0.377 62.768 63.100 0.074 0.000 0.777 264 P CB 0.556 32.319 31.700 0.105 0.000 0.875 265 K N 1.752 122.223 120.400 0.118 0.000 2.511 265 K HA 0.159 4.225 4.320 -0.422 0.000 0.280 265 K C 1.029 177.706 176.600 0.129 0.000 1.008 265 K CA 1.161 57.516 56.287 0.114 0.000 1.050 265 K CB -0.910 31.639 32.500 0.081 0.000 0.889 265 K HN 0.781 nan 8.250 nan 0.000 0.484 266 G N 3.516 112.392 108.800 0.126 0.000 2.132 266 G HA2 -0.275 3.431 3.960 -0.422 0.000 0.234 266 G HA3 -0.275 3.431 3.960 -0.422 0.000 0.234 266 G C -0.269 174.711 174.900 0.134 0.000 0.989 266 G CA -0.091 45.069 45.100 0.099 0.000 0.676 266 G HN 0.582 nan 8.290 nan 0.000 0.522 267 F N 1.711 121.685 119.950 0.040 0.000 2.456 267 F HA 0.565 4.839 4.527 -0.422 0.000 0.358 267 F C 0.505 176.326 175.800 0.035 0.000 1.095 267 F CA -0.196 57.824 58.000 0.033 0.000 1.216 267 F CB 1.070 40.099 39.000 0.048 0.000 1.125 267 F HN 0.497 nan 8.300 nan 0.000 0.549 268 A N 5.519 127.995 122.820 -0.572 0.000 2.586 268 A HA 0.515 4.582 4.320 -0.422 0.000 0.320 268 A C -0.201 176.981 177.584 -0.669 0.000 1.281 268 A CA -0.199 51.591 52.037 -0.412 0.000 0.775 268 A CB -0.137 18.722 19.000 -0.236 0.000 1.122 268 A HN 0.823 nan 8.150 nan 0.000 0.470 269 S N 2.265 117.554 115.700 -0.685 0.000 2.641 269 S HA 0.579 4.795 4.470 -0.422 0.000 0.261 269 S C 0.478 174.875 174.600 -0.339 0.000 1.257 269 S CA -0.386 57.486 58.200 -0.546 0.000 0.983 269 S CB 0.554 63.795 63.200 0.069 0.000 0.990 269 S HN 0.726 nan 8.310 nan 0.000 0.572 270 R N -0.766 119.489 120.500 -0.409 0.000 2.541 270 R HA 0.576 4.663 4.340 -0.422 0.000 0.254 270 R C -0.845 175.425 176.300 -0.050 0.000 1.130 270 R CA -0.960 54.944 56.100 -0.327 0.000 1.152 270 R CB 0.389 30.256 30.300 -0.721 0.000 1.222 270 R HN 0.490 nan 8.270 nan 0.000 0.579 271 V N 1.452 121.419 119.914 0.089 0.000 2.470 271 V HA 0.331 4.197 4.120 -0.422 0.000 0.276 271 V C 0.221 176.462 176.094 0.245 0.000 1.040 271 V CA -0.221 62.158 62.300 0.131 0.000 1.008 271 V CB 0.547 32.407 31.823 0.063 0.000 0.990 271 V HN 0.811 nan 8.190 nan 0.000 0.477 272 A N 6.096 128.997 122.820 0.136 0.000 2.356 272 A HA 0.914 4.981 4.320 -0.422 0.000 0.323 272 A C -0.223 177.261 177.584 -0.167 0.000 1.119 272 A CA -0.935 51.081 52.037 -0.036 0.000 0.790 272 A CB 1.428 20.428 19.000 0.000 0.000 1.273 272 A HN 0.803 nan 8.150 nan 0.000 0.452 273 R N -0.092 120.192 120.500 -0.360 0.000 2.686 273 R HA 0.714 4.801 4.340 -0.422 0.000 0.286 273 R C -0.779 175.332 176.300 -0.316 0.000 0.969 273 R CA -0.321 55.477 56.100 -0.503 0.000 0.898 273 R CB 2.420 31.935 30.300 -1.309 0.000 1.183 273 R HN 0.923 nan 8.270 nan 0.000 0.456 274 T N -2.788 111.756 114.554 -0.016 0.000 2.883 274 T HA 0.218 4.315 4.350 -0.422 0.000 0.296 274 T C 0.875 175.768 174.700 0.321 0.000 1.117 274 T CA -0.755 61.428 62.100 0.138 0.000 1.006 274 T CB 1.714 70.702 68.868 0.201 0.000 1.191 274 T HN 0.599 nan 8.240 nan 0.000 0.508 275 T N -1.730 112.961 114.554 0.228 0.000 3.148 275 T HA 0.091 4.188 4.350 -0.422 0.000 0.253 275 T C 0.279 175.114 174.700 0.225 0.000 1.134 275 T CA 0.041 62.266 62.100 0.210 0.000 1.051 275 T CB -0.575 68.326 68.868 0.054 0.000 0.959 275 T HN 0.798 nan 8.240 nan 0.000 0.525 276 D N 1.957 122.525 120.400 0.280 0.000 2.441 276 D HA 0.211 4.598 4.640 -0.422 0.000 0.221 276 D C -0.665 175.699 176.300 0.108 0.000 1.156 276 D CA -0.431 53.687 54.000 0.195 0.000 0.896 276 D CB 0.825 41.742 40.800 0.195 0.000 1.028 276 D HN 0.017 nan 8.370 nan 0.000 0.509 277 S N 1.837 117.585 115.700 0.081 0.000 2.563 277 S HA 0.146 4.363 4.470 -0.422 0.000 0.294 277 S C 0.252 174.828 174.600 -0.039 0.000 1.279 277 S CA 0.079 58.302 58.200 0.038 0.000 1.069 277 S CB 0.445 63.660 63.200 0.026 0.000 0.828 277 S HN 0.479 nan 8.310 nan 0.000 0.497 278 T N 2.893 117.401 114.554 -0.078 0.000 2.841 278 T HA 0.384 4.481 4.350 -0.422 0.000 0.285 278 T C -0.198 174.288 174.700 -0.358 0.000 0.991 278 T CA -0.431 61.513 62.100 -0.260 0.000 0.966 278 T CB 0.770 69.460 68.868 -0.297 0.000 0.962 278 T HN 0.369 nan 8.240 nan 0.000 0.438 279 I N 4.006 124.184 120.570 -0.652 0.000 2.297 279 I HA 0.404 4.321 4.170 -0.422 0.000 0.291 279 I C -0.594 175.131 176.117 -0.653 0.000 1.033 279 I CA -1.184 59.733 61.300 -0.639 0.000 1.253 279 I CB -0.856 36.547 38.000 -0.995 0.000 1.396 279 I HN 0.695 nan 8.210 nan 0.000 0.476 280 Y N 3.944 123.965 120.300 -0.466 0.000 2.419 280 Y HA 0.585 4.892 4.550 -0.405 0.000 0.328 280 Y C 0.581 176.192 175.900 -0.481 0.000 1.162 280 Y CA -0.443 57.312 58.100 -0.575 0.000 1.174 280 Y CB 1.156 39.026 38.460 -0.982 0.000 1.228 280 Y HN 0.635 nan 8.280 nan 0.000 0.473 281 H N 1.331 120.282 119.070 -0.198 0.000 2.966 281 H HA 0.390 4.693 4.556 -0.422 0.000 0.347 281 H C -1.965 173.362 175.328 -0.001 0.000 1.048 281 H CA -0.589 55.423 56.048 -0.060 0.000 1.295 281 H CB 1.555 31.359 29.762 0.069 0.000 1.744 281 H HN 0.520 nan 8.280 nan 0.000 0.513 282 V N 6.929 126.572 119.914 -0.452 0.000 2.372 282 V HA -0.014 3.853 4.120 -0.422 0.000 0.261 282 V C 1.493 177.413 176.094 -0.291 0.000 1.055 282 V CA 0.068 62.255 62.300 -0.189 0.000 0.930 282 V CB 0.754 32.644 31.823 0.113 0.000 1.031 282 V HN 0.691 nan 8.190 nan 0.000 0.479 283 V N 4.727 124.629 119.914 -0.019 0.000 2.719 283 V HA 0.101 3.968 4.120 -0.422 0.000 0.252 283 V C 0.783 176.929 176.094 0.086 0.000 1.065 283 V CA 1.805 64.156 62.300 0.085 0.000 1.086 283 V CB -0.252 31.722 31.823 0.251 0.000 0.700 283 V HN 1.045 nan 8.190 nan 0.000 0.467 284 E N -1.921 118.365 120.200 0.144 0.000 2.401 284 E HA 0.582 4.679 4.350 -0.422 0.000 0.280 284 E C -0.128 176.595 176.600 0.205 0.000 1.039 284 E CA -0.454 56.043 56.400 0.161 0.000 0.814 284 E CB 1.294 31.104 29.700 0.183 0.000 1.275 284 E HN 0.641 nan 8.360 nan 0.000 0.448 285 G N 0.536 109.449 108.800 0.188 0.000 2.582 285 G HA2 0.275 3.982 3.960 -0.422 0.000 0.222 285 G HA3 0.275 3.982 3.960 -0.422 0.000 0.222 285 G C -0.453 174.571 174.900 0.207 0.000 1.311 285 G CA -0.167 45.052 45.100 0.199 0.000 0.915 285 G HN 1.749 nan 8.290 nan 0.000 0.528 286 S N -2.051 113.711 115.700 0.104 0.000 2.627 286 S HA 1.039 5.256 4.470 -0.422 0.000 0.268 286 S C 0.189 174.355 174.600 -0.723 0.000 1.130 286 S CA 0.613 58.608 58.200 -0.342 0.000 0.819 286 S CB 1.275 64.357 63.200 -0.197 0.000 1.100 286 S HN 3.146 nan 8.310 nan 0.000 0.465 287 G N 0.283 108.295 108.800 -1.313 0.000 2.398 287 G HA2 0.402 4.109 3.960 -0.422 0.000 0.251 287 G HA3 0.402 4.109 3.960 -0.422 0.000 0.251 287 G C -2.283 172.151 174.900 -0.776 0.000 1.277 287 G CA -0.686 43.965 45.100 -0.749 0.000 0.927 287 G HN 0.834 nan 8.290 nan 0.000 0.477 288 Q N -1.137 118.549 119.800 -0.189 0.000 2.359 288 Q HA 0.751 4.838 4.340 -0.422 0.000 0.275 288 Q C -1.099 175.041 176.000 0.234 0.000 1.082 288 Q CA -0.987 54.831 55.803 0.024 0.000 0.849 288 Q CB 3.011 31.706 28.738 -0.072 0.000 1.377 288 Q HN 0.458 nan 8.270 nan 0.000 0.452 289 V N 0.879 120.802 119.914 0.015 0.000 2.876 289 V HA 0.522 4.389 4.120 -0.422 0.000 0.312 289 V C -0.777 175.163 176.094 -0.257 0.000 1.085 289 V CA -0.735 61.430 62.300 -0.225 0.000 0.945 289 V CB 2.245 33.722 31.823 -0.577 0.000 1.017 289 V HN 0.585 nan 8.190 nan 0.000 0.428 290 I N 3.053 123.445 120.570 -0.297 0.000 2.406 290 I HA 0.488 4.405 4.170 -0.422 0.000 0.290 290 I C -0.116 175.879 176.117 -0.204 0.000 0.999 290 I CA -0.576 60.581 61.300 -0.239 0.000 1.124 290 I CB 1.551 39.431 38.000 -0.199 0.000 1.289 290 I HN 0.521 nan 8.210 nan 0.000 0.441 291 I N 3.430 123.938 120.570 -0.103 0.000 2.523 291 I HA 0.608 4.525 4.170 -0.422 0.000 0.281 291 I C 1.161 177.327 176.117 0.082 0.000 1.126 291 I CA -0.709 60.605 61.300 0.023 0.000 1.187 291 I CB 0.034 38.128 38.000 0.157 0.000 1.478 291 I HN 1.190 nan 8.210 nan 0.000 0.522 292 G N 4.169 112.983 108.800 0.022 0.000 2.276 292 G HA2 -0.289 3.418 3.960 -0.422 0.000 0.217 292 G HA3 -0.289 3.418 3.960 -0.422 0.000 0.217 292 G C 0.560 175.443 174.900 -0.028 0.000 0.402 292 G CA 1.282 46.369 45.100 -0.023 0.000 1.011 292 G HN 0.945 nan 8.290 nan 0.000 0.398 293 N N -0.026 118.628 118.700 -0.076 0.000 2.197 293 N HA -0.200 4.287 4.740 -0.422 0.000 0.216 293 N C 0.666 176.084 175.510 -0.154 0.000 0.304 293 N CA 1.431 54.424 53.050 -0.096 0.000 4.241 293 N CB -0.912 37.535 38.487 -0.067 0.000 0.789 293 N HN 0.712 nan 8.380 nan 0.000 0.223 294 E N 1.830 121.934 120.200 -0.160 0.000 2.452 294 E HA 0.173 4.270 4.350 -0.422 0.000 0.261 294 E C -0.003 176.273 176.600 -0.540 0.000 0.987 294 E CA 0.701 56.886 56.400 -0.358 0.000 0.926 294 E CB 0.989 30.506 29.700 -0.306 0.000 0.934 294 E HN 0.242 nan 8.360 nan 0.000 0.452 295 T N 2.207 116.319 114.554 -0.736 0.000 2.885 295 T HA 0.655 4.752 4.350 -0.422 0.000 0.285 295 T C -1.248 172.836 174.700 -1.025 0.000 1.019 295 T CA -0.644 61.039 62.100 -0.694 0.000 1.010 295 T CB 0.419 69.068 68.868 -0.365 0.000 1.022 295 T HN 0.266 nan 8.240 nan 0.000 0.466 296 F N 1.193 120.970 119.950 -0.289 0.000 2.588 296 F HA 0.572 4.847 4.527 -0.421 0.000 0.310 296 F C 0.335 175.920 175.800 -0.358 0.000 1.082 296 F CA -0.955 56.795 58.000 -0.416 0.000 0.929 296 F CB 2.409 41.029 39.000 -0.633 0.000 1.254 296 F HN 0.524 nan 8.300 nan 0.000 0.455 297 S N 2.737 118.319 115.700 -0.197 0.000 2.525 297 S HA 0.733 4.950 4.470 -0.422 0.000 0.278 297 S C -0.916 173.643 174.600 -0.069 0.000 1.234 297 S CA -0.587 57.525 58.200 -0.146 0.000 1.058 297 S CB 0.426 63.562 63.200 -0.107 0.000 0.983 297 S HN 0.472 nan 8.310 nan 0.000 0.495 298 F N -0.351 119.603 119.950 0.006 0.000 2.588 298 F HA 0.907 5.185 4.527 -0.416 0.000 0.314 298 F C -0.156 175.755 175.800 0.185 0.000 1.069 298 F CA -0.936 57.172 58.000 0.181 0.000 0.931 298 F CB 1.272 40.442 39.000 0.282 0.000 1.260 298 F HN 0.565 nan 8.300 nan 0.000 0.465 299 S N 0.804 116.747 115.700 0.405 0.000 2.720 299 S HA 0.860 5.077 4.470 -0.422 0.000 0.287 299 S C -0.621 174.175 174.600 0.326 0.000 1.168 299 S CA -0.829 57.516 58.200 0.241 0.000 0.832 299 S CB 0.961 64.261 63.200 0.166 0.000 1.166 299 S HN 1.307 nan 8.310 nan 0.000 0.493 300 A N 1.246 124.197 122.820 0.219 0.000 2.567 300 A HA 0.405 4.471 4.320 -0.422 0.000 0.240 300 A C 0.871 178.505 177.584 0.083 0.000 1.053 300 A CA 0.201 52.323 52.037 0.142 0.000 0.755 300 A CB -0.643 18.421 19.000 0.108 0.000 0.978 300 A HN 1.033 nan 8.150 nan 0.000 0.507 301 K N 0.223 120.569 120.400 -0.089 0.000 3.529 301 K HA -0.156 3.911 4.320 -0.422 0.000 0.313 301 K C -0.200 176.374 176.600 -0.042 0.000 1.316 301 K CA 1.568 57.691 56.287 -0.272 0.000 0.988 301 K CB -2.339 29.828 32.500 -0.554 0.000 1.252 301 K HN 0.872 nan 8.250 nan 0.000 0.438 302 D N 0.851 121.348 120.400 0.163 0.000 2.364 302 D HA 0.190 4.576 4.640 -0.422 0.000 0.236 302 D C 0.589 177.037 176.300 0.246 0.000 1.221 302 D CA 0.367 54.552 54.000 0.308 0.000 0.891 302 D CB 0.606 41.755 40.800 0.581 0.000 1.190 302 D HN 0.186 nan 8.370 nan 0.000 0.449 303 I N -0.059 120.713 120.570 0.336 0.000 2.534 303 I HA 0.704 4.621 4.170 -0.422 0.000 0.288 303 I C -1.451 174.930 176.117 0.440 0.000 1.077 303 I CA -0.770 60.698 61.300 0.280 0.000 1.051 303 I CB 0.514 38.660 38.000 0.244 0.000 1.234 303 I HN 0.406 nan 8.210 nan 0.000 0.425 304 F N 5.037 125.188 119.950 0.335 0.000 2.629 304 F HA 0.914 5.192 4.527 -0.416 0.000 0.316 304 F C -0.756 175.197 175.800 0.255 0.000 1.081 304 F CA -1.393 56.771 58.000 0.273 0.000 0.954 304 F CB 1.333 40.419 39.000 0.143 0.000 1.337 304 F HN 0.651 nan 8.300 nan 0.000 0.474 305 V N 1.978 122.120 119.914 0.381 0.000 2.555 305 V HA 0.809 4.676 4.120 -0.422 0.000 0.302 305 V C -1.620 174.622 176.094 0.246 0.000 1.038 305 V CA -0.723 61.718 62.300 0.234 0.000 0.887 305 V CB 1.887 33.826 31.823 0.194 0.000 0.991 305 V HN 0.790 nan 8.190 nan 0.000 0.434 306 V N 8.698 128.745 119.914 0.222 0.000 2.349 306 V HA 0.455 4.322 4.120 -0.422 0.000 0.284 306 V C -2.267 173.861 176.094 0.057 0.000 1.014 306 V CA -1.662 60.749 62.300 0.184 0.000 0.826 306 V CB 1.454 33.482 31.823 0.343 0.000 1.009 306 V HN 0.855 nan 8.190 nan 0.000 0.431 307 P HA 0.132 nan 4.420 nan 0.000 0.271 307 P C 0.336 177.675 177.300 0.064 0.000 1.244 307 P CA -0.094 62.919 63.100 -0.145 0.000 0.793 307 P CB 0.275 31.697 31.700 -0.463 0.000 0.984 308 T N 1.557 116.211 114.554 0.167 0.000 2.933 308 T HA -0.133 3.964 4.350 -0.422 0.000 0.306 308 T C 0.376 175.404 174.700 0.545 0.000 1.045 308 T CA 0.664 62.945 62.100 0.302 0.000 1.143 308 T CB -0.670 68.335 68.868 0.229 0.000 1.003 308 T HN 0.524 nan 8.240 nan 0.000 0.540 309 W N 2.344 123.736 121.300 0.152 0.000 4.551 309 W HA -0.243 4.159 4.660 -0.429 0.000 0.343 309 W C -0.225 176.351 176.519 0.095 0.000 1.269 309 W CA 0.160 57.562 57.345 0.095 0.000 0.799 309 W CB -1.385 28.092 29.460 0.029 0.000 2.352 309 W HN 0.769 nan 8.180 nan 0.000 1.462 310 H N 0.069 119.170 119.070 0.052 0.000 2.519 310 H HA 0.339 4.642 4.556 -0.422 0.000 0.316 310 H C 1.059 176.338 175.328 -0.081 0.000 1.065 310 H CA 0.127 56.175 56.048 0.000 0.000 1.264 310 H CB 1.036 30.831 29.762 0.054 0.000 1.413 310 H HN 0.030 nan 8.280 nan 0.000 0.465 311 G N 1.983 110.741 108.800 -0.070 0.000 2.491 311 G HA2 0.234 3.941 3.960 -0.422 0.000 0.238 311 G HA3 0.234 3.941 3.960 -0.422 0.000 0.238 311 G C -0.383 174.478 174.900 -0.066 0.000 1.277 311 G CA -0.220 44.819 45.100 -0.103 0.000 0.851 311 G HN 0.403 nan 8.290 nan 0.000 0.573 312 V N 1.465 121.323 119.914 -0.092 0.000 2.709 312 V HA 0.825 4.692 4.120 -0.422 0.000 0.308 312 V C -0.344 175.561 176.094 -0.314 0.000 1.062 312 V CA -0.295 61.874 62.300 -0.219 0.000 0.901 312 V CB 2.311 34.008 31.823 -0.209 0.000 1.003 312 V HN 1.252 nan 8.190 nan 0.000 0.425 313 S N 5.543 120.928 115.700 -0.526 0.000 2.541 313 S HA 0.807 5.024 4.470 -0.422 0.000 0.271 313 S C -1.259 172.992 174.600 -0.582 0.000 1.133 313 S CA -0.623 57.321 58.200 -0.426 0.000 0.876 313 S CB 1.677 64.764 63.200 -0.189 0.000 1.105 313 S HN 0.504 nan 8.310 nan 0.000 0.470 314 F N 0.482 120.445 119.950 0.022 0.000 2.532 314 F HA 0.676 4.948 4.527 -0.425 0.000 0.321 314 F C -0.125 175.723 175.800 0.081 0.000 1.089 314 F CA -0.671 57.383 58.000 0.090 0.000 0.926 314 F CB 2.106 41.216 39.000 0.185 0.000 1.168 314 F HN 0.405 nan 8.300 nan 0.000 0.459 315 Q N 1.398 121.360 119.800 0.270 0.000 2.337 315 Q HA 0.401 4.487 4.340 -0.422 0.000 0.264 315 Q C -0.628 175.481 176.000 0.181 0.000 1.007 315 Q CA -0.760 55.131 55.803 0.147 0.000 0.727 315 Q CB 1.972 30.725 28.738 0.025 0.000 1.256 315 Q HN 0.676 nan 8.270 nan 0.000 0.467 316 T N -2.263 112.419 114.554 0.214 0.000 2.895 316 T HA 0.578 4.674 4.350 -0.422 0.000 0.283 316 T C 0.835 175.586 174.700 0.085 0.000 1.014 316 T CA -0.315 61.895 62.100 0.183 0.000 1.037 316 T CB 1.549 70.584 68.868 0.278 0.000 1.006 316 T HN 0.559 nan 8.240 nan 0.000 0.468 317 T N -1.146 113.416 114.554 0.014 0.000 2.971 317 T HA 0.243 4.339 4.350 -0.422 0.000 0.252 317 T C 0.491 175.207 174.700 0.026 0.000 1.022 317 T CA -0.211 61.892 62.100 0.005 0.000 0.980 317 T CB 0.187 69.033 68.868 -0.037 0.000 1.044 317 T HN 0.540 nan 8.240 nan 0.000 0.501 318 Q N 1.188 121.013 119.800 0.041 0.000 2.445 318 Q HA 0.389 4.475 4.340 -0.422 0.000 0.281 318 Q C -1.332 174.733 176.000 0.109 0.000 1.101 318 Q CA -0.720 55.125 55.803 0.070 0.000 0.833 318 Q CB 1.183 29.959 28.738 0.063 0.000 1.416 318 Q HN 0.146 nan 8.270 nan 0.000 0.451 319 D N 1.196 121.656 120.400 0.101 0.000 2.376 319 D HA 0.055 4.442 4.640 -0.422 0.000 0.278 319 D C -0.620 175.760 176.300 0.134 0.000 1.384 319 D CA 0.755 54.819 54.000 0.106 0.000 1.033 319 D CB 0.134 40.989 40.800 0.092 0.000 1.102 319 D HN 0.175 nan 8.370 nan 0.000 0.530 320 S N 0.967 116.761 115.700 0.156 0.000 2.508 320 S HA 0.485 4.701 4.470 -0.422 0.000 0.284 320 S C -0.079 174.603 174.600 0.137 0.000 1.192 320 S CA -0.798 57.525 58.200 0.205 0.000 1.070 320 S CB 1.703 65.108 63.200 0.340 0.000 1.004 320 S HN 0.108 nan 8.310 nan 0.000 0.493 321 V N 4.730 124.744 119.914 0.167 0.000 2.350 321 V HA 0.394 4.261 4.120 -0.422 0.000 0.285 321 V C -0.961 175.227 176.094 0.157 0.000 1.014 321 V CA -0.634 61.769 62.300 0.172 0.000 0.831 321 V CB 1.067 33.061 31.823 0.285 0.000 1.000 321 V HN 0.587 nan 8.190 nan 0.000 0.433 322 L N 5.299 126.573 121.223 0.084 0.000 2.317 322 L HA 0.572 4.659 4.340 -0.422 0.000 0.281 322 L C -0.590 176.356 176.870 0.127 0.000 1.024 322 L CA -0.231 54.652 54.840 0.072 0.000 0.810 322 L CB 1.387 43.434 42.059 -0.020 0.000 1.240 322 L HN 0.565 nan 8.230 nan 0.000 0.427 323 F N 3.264 123.185 119.950 -0.049 0.000 2.436 323 F HA 0.715 4.989 4.527 -0.422 0.000 0.340 323 F C 0.086 175.803 175.800 -0.139 0.000 1.113 323 F CA -0.241 57.644 58.000 -0.192 0.000 1.022 323 F CB 1.354 39.927 39.000 -0.712 0.000 1.128 323 F HN 0.574 nan 8.300 nan 0.000 0.466 324 S N 5.291 120.418 115.700 -0.954 0.000 2.651 324 S HA 0.896 5.112 4.470 -0.422 0.000 0.279 324 S C -1.162 173.046 174.600 -0.653 0.000 1.148 324 S CA -0.749 56.962 58.200 -0.816 0.000 0.837 324 S CB 2.267 64.943 63.200 -0.874 0.000 1.138 324 S HN 0.885 nan 8.310 nan 0.000 0.478 325 F N -1.389 118.249 119.950 -0.519 0.000 2.678 325 F HA 0.897 5.155 4.527 -0.447 0.000 0.308 325 F C -0.709 175.002 175.800 -0.148 0.000 1.118 325 F CA -0.321 57.498 58.000 -0.302 0.000 0.959 325 F CB 1.183 40.009 39.000 -0.290 0.000 1.305 325 F HN 1.168 nan 8.300 nan 0.000 0.443 326 S N -0.394 115.348 115.700 0.070 0.000 2.655 326 S HA 0.326 4.543 4.470 -0.422 0.000 0.266 326 S C -1.281 173.337 174.600 0.030 0.000 1.149 326 S CA -0.331 57.870 58.200 0.002 0.000 0.818 326 S CB 1.191 64.380 63.200 -0.019 0.000 1.130 326 S HN 0.914 nan 8.310 nan 0.000 0.476 327 D N -0.276 120.135 120.400 0.018 0.000 2.352 327 D HA 0.110 4.497 4.640 -0.422 0.000 0.236 327 D C 1.229 177.498 176.300 -0.053 0.000 1.148 327 D CA -0.351 53.646 54.000 -0.006 0.000 0.844 327 D CB -0.318 40.498 40.800 0.026 0.000 0.933 327 D HN 0.564 nan 8.370 nan 0.000 0.507 328 R N 0.800 121.247 120.500 -0.088 0.000 2.113 328 R HA -0.145 3.942 4.340 -0.422 0.000 0.244 328 R C -0.748 175.407 176.300 -0.241 0.000 1.142 328 R CA 1.722 57.737 56.100 -0.140 0.000 0.953 328 R CB -0.928 29.261 30.300 -0.184 0.000 0.860 328 R HN 0.212 nan 8.270 nan 0.000 0.438 329 P HA -0.162 nan 4.420 nan 0.000 0.216 329 P C 1.382 178.622 177.300 -0.101 0.000 1.150 329 P CA 1.053 63.911 63.100 -0.403 0.000 0.837 329 P CB -0.058 31.296 31.700 -0.577 0.000 0.786 330 V N -0.451 119.422 119.914 -0.068 0.000 2.453 330 V HA -0.252 3.615 4.120 -0.422 0.000 0.247 330 V C 2.113 178.221 176.094 0.024 0.000 1.048 330 V CA 1.830 64.126 62.300 -0.007 0.000 1.049 330 V CB -0.956 30.869 31.823 0.003 0.000 0.672 330 V HN 0.083 nan 8.190 nan 0.000 0.457 331 Q N -0.388 119.433 119.800 0.035 0.000 2.084 331 Q HA -0.245 3.841 4.340 -0.422 0.000 0.202 331 Q C 2.239 178.307 176.000 0.113 0.000 0.978 331 Q CA 2.117 57.976 55.803 0.093 0.000 0.844 331 Q CB -0.183 28.658 28.738 0.171 0.000 0.898 331 Q HN 0.713 nan 8.270 nan 0.000 0.426 332 E N 0.252 120.504 120.200 0.086 0.000 2.204 332 E HA -0.135 3.962 4.350 -0.422 0.000 0.194 332 E C 1.884 178.538 176.600 0.090 0.000 0.989 332 E CA 0.651 57.112 56.400 0.102 0.000 0.824 332 E CB 0.012 29.749 29.700 0.062 0.000 0.756 332 E HN 0.326 nan 8.360 nan 0.000 0.477 333 A N 1.136 124.000 122.820 0.073 0.000 1.873 333 A HA -0.067 4.000 4.320 -0.422 0.000 0.215 333 A C 1.313 178.931 177.584 0.056 0.000 1.186 333 A CA 0.697 52.773 52.037 0.065 0.000 0.616 333 A CB -0.478 18.555 19.000 0.054 0.000 0.823 333 A HN 0.077 nan 8.150 nan 0.000 0.442 334 L N -1.402 119.853 121.223 0.053 0.000 2.476 334 L HA 0.385 4.472 4.340 -0.422 0.000 0.255 334 L C 1.199 178.105 176.870 0.059 0.000 1.218 334 L CA 0.003 54.871 54.840 0.047 0.000 0.819 334 L CB 0.128 42.212 42.059 0.040 0.000 1.119 334 L HN 0.265 nan 8.230 nan 0.000 0.485 335 G N 0.960 109.790 108.800 0.051 0.000 3.943 335 G HA2 0.438 4.144 3.960 -0.422 0.000 0.275 335 G HA3 0.438 4.144 3.960 -0.422 0.000 0.275 335 G C 0.558 175.501 174.900 0.071 0.000 1.234 335 G CA -0.297 44.843 45.100 0.066 0.000 1.522 335 G HN 0.491 nan 8.290 nan 0.000 0.636 336 L N -0.396 120.879 121.223 0.088 0.000 2.693 336 L HA 0.387 4.474 4.340 -0.422 0.000 0.235 336 L C 0.672 177.608 176.870 0.109 0.000 1.127 336 L CA -0.542 54.335 54.840 0.062 0.000 0.914 336 L CB 0.018 42.105 42.059 0.045 0.000 1.193 336 L HN 0.295 nan 8.230 nan 0.000 0.502 337 F N 1.895 121.857 119.950 0.021 0.000 2.450 337 F HA 0.438 4.737 4.527 -0.381 0.000 0.339 337 F C 0.470 176.292 175.800 0.038 0.000 1.146 337 F CA -0.172 57.852 58.000 0.039 0.000 1.267 337 F CB 0.484 39.521 39.000 0.062 0.000 1.178 337 F HN -0.114 nan 8.300 nan 0.000 0.585 338 R N 3.788 123.698 120.500 -0.984 0.000 2.604 338 R HA 0.311 4.398 4.340 -0.422 0.000 0.261 338 R C -1.966 173.912 176.300 -0.704 0.000 1.080 338 R CA -0.695 55.030 56.100 -0.624 0.000 0.917 338 R CB 1.493 31.592 30.300 -0.335 0.000 1.252 338 R HN 0.846 nan 8.270 nan 0.000 0.456 339 E N 2.368 122.377 120.200 -0.319 0.000 2.340 339 E HA 0.748 4.845 4.350 -0.422 0.000 0.273 339 E C -2.041 174.515 176.600 -0.074 0.000 0.891 339 E CA -0.891 55.388 56.400 -0.203 0.000 0.757 339 E CB 2.239 31.835 29.700 -0.174 0.000 1.231 339 E HN 0.636 nan 8.360 nan 0.000 0.439 340 A N 3.864 126.548 122.820 -0.227 0.000 2.414 340 A HA 0.417 4.484 4.320 -0.422 0.000 0.286 340 A C -0.920 176.409 177.584 -0.425 0.000 1.073 340 A CA -0.758 51.117 52.037 -0.269 0.000 0.727 340 A CB 0.924 19.762 19.000 -0.271 0.000 1.215 340 A HN 0.674 nan 8.150 nan 0.000 0.430 341 R N 2.058 122.192 120.500 -0.609 0.000 4.138 341 R HA 0.505 4.592 4.340 -0.422 0.000 0.206 341 R C -1.353 174.366 176.300 -0.969 0.000 1.667 341 R CA 0.146 55.621 56.100 -1.042 0.000 1.481 341 R CB -0.392 28.692 30.300 -2.026 0.000 1.388 341 R HN 0.618 nan 8.270 nan 0.000 0.776 342 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 342 Y HA 0.000 4.299 4.550 -0.419 0.000 0.201 342 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 342 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758