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 3d5k_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLIPDYQRPE APVAAAYPQG QAYGQNTGAA AVPAADIGWR EFFRDPQLQQ DATA SEQUENCE LIGVALENNR DLRVAALNVE AFRAQYRIQR ADLFPRIGVD GSGTRQRLPG DATA SEQUENCE DLSTTGSPAI SSQYGVTLGT TAWELDLFGR LRSLRDQALE QYLATEQAQR DATA SEQUENCE SAQTTLVASV ATAYLTLKAD QAQLQLTKDT LGTYQKSFDL TQRSYDVGVA DATA SEQUENCE SALDLRQAQT AVEGARATLA QYTRLVAQDQ NALVLLLGSG IPANLPQGLG DATA SEQUENCE LDQTLLTEVP AGLPSDLLQR RPDILEAEHQ LMAANASIGA ARAAFFPSIS DATA SEQUENCE LTANAGTMSR QLSGLFDAGS GSWLFQPSIN LPIFTAGSLR ASLDYAKIQK DATA SEQUENCE DINVAQYEKA IQTAFQEVAD GLAARGTFTE QLQAQRDLVK ASDEYYQLAD DATA SEQUENCE KRYRTGVDNY LTLLDAQRSL FTAQQQLITD RLNQLTSEVN LYKALGGGWN DATA SEQUENCE QQTV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.028 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 L N 4.687 125.897 121.223 -0.022 0.000 2.769 3 L HA 0.469 4.814 4.340 0.009 0.000 0.240 3 L C 0.182 177.059 176.870 0.011 0.000 1.163 3 L CA -0.115 54.713 54.840 -0.021 0.000 0.962 3 L CB -0.068 41.960 42.059 -0.051 0.000 1.258 3 L HN 0.595 nan 8.230 nan 0.000 0.513 4 I N 2.221 122.800 120.570 0.016 0.000 2.668 4 I HA 0.030 4.205 4.170 0.009 0.000 0.285 4 I C -1.719 174.416 176.117 0.029 0.000 1.168 4 I CA -1.491 59.826 61.300 0.028 0.000 1.424 4 I CB 0.054 38.071 38.000 0.027 0.000 1.377 4 I HN -0.104 nan 8.210 nan 0.000 0.560 5 P HA 0.033 nan 4.420 nan 0.000 0.267 5 P C -0.898 176.432 177.300 0.050 0.000 1.200 5 P CA -0.203 62.918 63.100 0.036 0.000 0.772 5 P CB 0.377 32.100 31.700 0.039 0.000 0.855 6 D N 0.901 121.323 120.400 0.038 0.000 2.425 6 D HA 0.014 4.659 4.640 0.009 0.000 0.247 6 D C -0.406 175.933 176.300 0.064 0.000 1.147 6 D CA 0.308 54.334 54.000 0.044 0.000 0.879 6 D CB -0.187 40.621 40.800 0.013 0.000 1.179 6 D HN 0.265 nan 8.370 nan 0.000 0.456 7 Y N 2.401 122.681 120.300 -0.033 0.000 2.316 7 Y HA 0.335 4.890 4.550 0.009 0.000 0.331 7 Y C -0.446 175.422 175.900 -0.053 0.000 1.083 7 Y CA -0.450 57.621 58.100 -0.050 0.000 1.206 7 Y CB 0.842 39.264 38.460 -0.064 0.000 1.195 7 Y HN 0.193 nan 8.280 nan 0.000 0.497 8 Q N 5.525 124.809 119.800 -0.859 0.000 2.321 8 Q HA 0.332 4.677 4.340 0.009 0.000 0.270 8 Q C -1.113 174.263 176.000 -1.040 0.000 1.032 8 Q CA -0.803 54.524 55.803 -0.794 0.000 0.784 8 Q CB 1.204 29.734 28.738 -0.347 0.000 1.264 8 Q HN 0.799 nan 8.270 nan 0.000 0.448 9 R N 4.432 124.429 120.500 -0.838 0.000 2.449 9 R HA 0.279 4.624 4.340 0.009 0.000 0.296 9 R C -1.953 174.249 176.300 -0.164 0.000 1.047 9 R CA -1.115 54.734 56.100 -0.418 0.000 1.018 9 R CB 0.162 30.373 30.300 -0.149 0.000 0.962 9 R HN 0.472 nan 8.270 nan 0.000 0.428 10 P HA -0.042 nan 4.420 nan 0.000 0.269 10 P C -0.916 176.443 177.300 0.098 0.000 1.217 10 P CA 0.156 63.297 63.100 0.069 0.000 0.783 10 P CB 0.513 32.335 31.700 0.202 0.000 0.898 11 E N 0.287 120.507 120.200 0.034 0.000 2.343 11 E HA 0.398 4.753 4.350 0.009 0.000 0.269 11 E C -0.153 176.442 176.600 -0.008 0.000 1.047 11 E CA -0.792 55.613 56.400 0.009 0.000 0.874 11 E CB 0.737 30.424 29.700 -0.020 0.000 1.033 11 E HN 0.437 nan 8.360 nan 0.000 0.409 12 A N 4.343 127.143 122.820 -0.033 0.000 2.515 12 A HA 0.128 4.453 4.320 0.009 0.000 0.263 12 A C -1.761 175.759 177.584 -0.107 0.000 1.096 12 A CA -0.948 51.038 52.037 -0.084 0.000 0.769 12 A CB -0.279 18.674 19.000 -0.077 0.000 1.040 12 A HN 0.372 nan 8.150 nan 0.000 0.505 13 P HA 0.238 nan 4.420 nan 0.000 0.220 13 P C -0.302 176.877 177.300 -0.202 0.000 1.793 13 P CA 0.155 63.173 63.100 -0.136 0.000 0.917 13 P CB -0.644 30.988 31.700 -0.114 0.000 1.755 14 V N -3.696 116.070 119.914 -0.247 0.000 3.119 14 V HA 0.930 5.055 4.120 0.009 0.000 0.311 14 V C -0.177 175.688 176.094 -0.381 0.000 1.259 14 V CA -1.686 60.350 62.300 -0.440 0.000 1.067 14 V CB 1.082 32.562 31.823 -0.572 0.000 1.123 14 V HN 0.102 nan 8.190 nan 0.000 0.463 15 A N -0.294 122.202 122.820 -0.539 0.000 2.332 15 A HA 0.776 5.101 4.320 0.009 0.000 0.258 15 A C 1.300 178.817 177.584 -0.111 0.000 1.087 15 A CA 0.150 52.041 52.037 -0.244 0.000 0.802 15 A CB 0.677 19.589 19.000 -0.145 0.000 1.042 15 A HN 2.079 nan 8.150 nan 0.000 0.489 16 A N 0.616 123.388 122.820 -0.079 0.000 2.072 16 A HA 0.499 4.824 4.320 0.009 0.000 0.216 16 A C 1.158 178.689 177.584 -0.089 0.000 1.156 16 A CA 1.352 53.344 52.037 -0.075 0.000 0.701 16 A CB -0.360 18.604 19.000 -0.059 0.000 0.816 16 A HN 1.840 nan 8.150 nan 0.000 0.458 17 A N -1.373 121.412 122.820 -0.057 0.000 2.374 17 A HA 0.659 4.984 4.320 0.009 0.000 0.317 17 A C -0.812 176.752 177.584 -0.033 0.000 1.094 17 A CA -0.653 51.343 52.037 -0.069 0.000 0.765 17 A CB 0.433 19.420 19.000 -0.022 0.000 1.268 17 A HN 0.263 nan 8.150 nan 0.000 0.438 18 Y N 1.429 121.724 120.300 -0.009 0.000 2.457 18 Y HA 0.253 4.808 4.550 0.008 0.000 0.341 18 Y C -1.642 174.138 175.900 -0.199 0.000 1.240 18 Y CA -0.979 57.025 58.100 -0.160 0.000 1.437 18 Y CB 0.264 38.587 38.460 -0.227 0.000 1.328 18 Y HN 0.472 nan 8.280 nan 0.000 0.588 19 P HA -0.050 nan 4.420 nan 0.000 0.267 19 P C -0.961 175.882 177.300 -0.762 0.000 1.201 19 P CA 0.204 63.029 63.100 -0.457 0.000 0.775 19 P CB 0.501 31.800 31.700 -0.668 0.000 0.854 20 Q N 0.739 120.259 119.800 -0.466 0.000 2.413 20 Q HA 0.770 5.115 4.340 0.009 0.000 0.276 20 Q C 0.142 176.125 176.000 -0.029 0.000 1.099 20 Q CA -0.458 55.208 55.803 -0.228 0.000 0.814 20 Q CB 2.713 31.411 28.738 -0.066 0.000 1.379 20 Q HN 0.736 nan 8.270 nan 0.000 0.436 21 G N 0.390 109.311 108.800 0.201 0.000 2.323 21 G HA2 -0.005 3.960 3.960 0.009 0.000 0.291 21 G HA3 -0.005 3.960 3.960 0.009 0.000 0.291 21 G C -0.204 174.819 174.900 0.205 0.000 1.278 21 G CA -0.433 44.802 45.100 0.225 0.000 0.860 21 G HN 0.426 nan 8.290 nan 0.000 0.504 22 Q N -0.557 119.315 119.800 0.120 0.000 2.181 22 Q HA 0.102 4.447 4.340 0.009 0.000 0.205 22 Q C 2.567 178.569 176.000 0.004 0.000 0.980 22 Q CA 2.991 58.824 55.803 0.050 0.000 0.862 22 Q CB -0.271 28.479 28.738 0.020 0.000 0.905 22 Q HN 0.904 nan 8.270 nan 0.000 0.429 23 A N -1.512 121.282 122.820 -0.044 0.000 2.178 23 A HA 0.092 4.417 4.320 0.009 0.000 0.211 23 A C -0.400 176.968 177.584 -0.360 0.000 1.157 23 A CA 0.061 51.939 52.037 -0.264 0.000 0.780 23 A CB 0.080 18.815 19.000 -0.442 0.000 0.828 23 A HN 0.303 nan 8.150 nan 0.000 0.476 24 Y N -0.506 119.788 120.300 -0.010 0.000 2.352 24 Y HA 0.550 5.105 4.550 0.009 0.000 0.339 24 Y C 1.130 177.030 175.900 0.001 0.000 0.992 24 Y CA -0.796 57.300 58.100 -0.005 0.000 1.100 24 Y CB 1.192 39.654 38.460 0.004 0.000 1.192 24 Y HN 0.138 nan 8.280 nan 0.000 0.458 25 G N 1.606 110.490 108.800 0.140 0.000 2.651 25 G HA2 0.161 4.126 3.960 0.009 0.000 0.260 25 G HA3 0.161 4.126 3.960 0.009 0.000 0.260 25 G C -0.529 174.434 174.900 0.104 0.000 1.216 25 G CA -0.704 44.453 45.100 0.094 0.000 0.913 25 G HN 0.451 nan 8.290 nan 0.000 0.535 26 Q N 0.490 120.332 119.800 0.070 0.000 2.330 26 Q HA 0.023 4.368 4.340 0.009 0.000 0.279 26 Q C 0.122 176.158 176.000 0.060 0.000 1.024 26 Q CA -0.063 55.775 55.803 0.059 0.000 0.900 26 Q CB 0.498 29.262 28.738 0.043 0.000 1.221 26 Q HN 0.418 nan 8.270 nan 0.000 0.396 27 N N 1.240 119.974 118.700 0.057 0.000 2.454 27 N HA -0.032 4.713 4.740 0.009 0.000 0.260 27 N C 0.820 176.364 175.510 0.056 0.000 1.218 27 N CA 0.368 53.458 53.050 0.065 0.000 0.904 27 N CB 0.721 39.245 38.487 0.062 0.000 1.065 27 N HN 0.540 nan 8.380 nan 0.000 0.462 28 T N -1.166 113.426 114.554 0.063 0.000 3.040 28 T HA 0.300 4.656 4.350 0.009 0.000 0.250 28 T C 1.036 175.766 174.700 0.049 0.000 1.058 28 T CA 0.155 62.285 62.100 0.050 0.000 0.988 28 T CB -0.114 68.781 68.868 0.046 0.000 0.993 28 T HN 0.671 nan 8.240 nan 0.000 0.519 29 G N 1.907 110.743 108.800 0.060 0.000 2.645 29 G HA2 0.113 4.078 3.960 0.009 0.000 0.246 29 G HA3 0.113 4.078 3.960 0.009 0.000 0.246 29 G C 0.187 175.117 174.900 0.050 0.000 1.322 29 G CA -0.357 44.772 45.100 0.049 0.000 0.898 29 G HN 1.267 nan 8.290 nan 0.000 0.573 30 A N -0.396 122.446 122.820 0.037 0.000 2.483 30 A HA 0.701 5.026 4.320 0.009 0.000 0.238 30 A C 0.837 178.442 177.584 0.035 0.000 1.070 30 A CA 1.572 53.630 52.037 0.036 0.000 0.770 30 A CB 0.134 19.149 19.000 0.025 0.000 1.008 30 A HN 2.549 nan 8.150 nan 0.000 0.497 31 A N 1.032 123.875 122.820 0.037 0.000 2.365 31 A HA 0.679 5.004 4.320 0.009 0.000 0.318 31 A C 0.972 178.574 177.584 0.030 0.000 1.091 31 A CA 0.015 52.073 52.037 0.034 0.000 0.763 31 A CB 1.067 20.090 19.000 0.039 0.000 1.248 31 A HN 1.982 nan 8.150 nan 0.000 0.442 32 A N 1.472 124.307 122.820 0.026 0.000 1.902 32 A HA 0.222 4.548 4.320 0.009 0.000 0.217 32 A C 0.745 178.344 177.584 0.025 0.000 1.181 32 A CA 1.763 53.814 52.037 0.023 0.000 0.623 32 A CB -0.307 18.704 19.000 0.019 0.000 0.818 32 A HN 1.099 nan 8.150 nan 0.000 0.443 33 V N 1.914 121.845 119.914 0.028 0.000 2.275 33 V HA 0.287 4.412 4.120 0.009 0.000 0.272 33 V C -2.626 173.491 176.094 0.038 0.000 1.028 33 V CA -1.706 60.612 62.300 0.031 0.000 0.810 33 V CB 0.811 32.651 31.823 0.029 0.000 1.043 33 V HN 0.201 nan 8.190 nan 0.000 0.453 34 P HA 0.231 nan 4.420 nan 0.000 0.272 34 P C 1.008 178.334 177.300 0.044 0.000 1.223 34 P CA -0.145 62.979 63.100 0.040 0.000 0.784 34 P CB 1.001 32.722 31.700 0.036 0.000 0.923 35 A N 2.641 125.485 122.820 0.040 0.000 1.958 35 A HA -0.271 4.054 4.320 0.009 0.000 0.221 35 A C 2.124 179.719 177.584 0.018 0.000 1.178 35 A CA 2.493 54.560 52.037 0.051 0.000 0.642 35 A CB -1.743 17.264 19.000 0.012 0.000 0.816 35 A HN 0.585 nan 8.150 nan 0.000 0.453 36 A N -0.684 122.123 122.820 -0.021 0.000 1.972 36 A HA -0.159 4.166 4.320 0.009 0.000 0.219 36 A C 1.704 179.323 177.584 0.058 0.000 1.169 36 A CA 1.769 53.796 52.037 -0.017 0.000 0.635 36 A CB -0.399 18.602 19.000 0.001 0.000 0.810 36 A HN 0.489 nan 8.150 nan 0.000 0.446 37 D N -0.519 119.919 120.400 0.063 0.000 2.323 37 D HA 0.105 4.750 4.640 0.009 0.000 0.209 37 D C 0.407 176.747 176.300 0.068 0.000 0.973 37 D CA 0.261 54.301 54.000 0.067 0.000 0.874 37 D CB -0.016 40.815 40.800 0.051 0.000 0.930 37 D HN 0.432 nan 8.370 nan 0.000 0.521 38 I N 1.465 122.094 120.570 0.099 0.000 2.452 38 I HA 0.120 4.295 4.170 0.009 0.000 0.287 38 I C 1.357 177.567 176.117 0.156 0.000 1.079 38 I CA -0.355 61.014 61.300 0.114 0.000 1.387 38 I CB 1.185 39.270 38.000 0.142 0.000 1.404 38 I HN -0.181 nan 8.210 nan 0.000 0.522 39 G N 6.795 115.627 108.800 0.052 0.000 2.544 39 G HA2 -0.037 3.928 3.960 0.009 0.000 0.242 39 G HA3 -0.037 3.928 3.960 0.009 0.000 0.242 39 G C 0.805 175.756 174.900 0.085 0.000 1.247 39 G CA -0.506 44.583 45.100 -0.018 0.000 0.840 39 G HN 0.993 nan 8.290 nan 0.000 0.578 40 W N 2.093 123.525 121.300 0.220 0.000 2.519 40 W HA -0.021 4.644 4.660 0.008 0.000 0.266 40 W C 1.611 178.306 176.519 0.294 0.000 1.253 40 W CA 0.145 57.683 57.345 0.321 0.000 1.274 40 W CB -0.363 29.417 29.460 0.533 0.000 1.114 40 W HN 0.544 nan 8.180 nan 0.000 0.596 41 R N 1.588 121.918 120.500 -0.283 0.000 2.148 41 R HA -0.153 4.192 4.340 0.009 0.000 0.227 41 R C 2.234 178.497 176.300 -0.062 0.000 1.103 41 R CA 2.091 58.050 56.100 -0.235 0.000 0.983 41 R CB -0.549 29.429 30.300 -0.537 0.000 0.874 41 R HN 0.407 nan 8.270 nan 0.000 0.451 42 E N -1.373 118.789 120.200 -0.063 0.000 2.102 42 E HA -0.124 4.231 4.350 0.009 0.000 0.190 42 E C 1.520 178.095 176.600 -0.042 0.000 0.971 42 E CA 0.567 56.943 56.400 -0.041 0.000 0.821 42 E CB -0.238 29.440 29.700 -0.037 0.000 0.777 42 E HN 0.311 nan 8.360 nan 0.000 0.460 43 F N 0.758 120.557 119.950 -0.251 0.000 2.102 43 F HA 0.017 4.549 4.527 0.009 0.000 0.298 43 F C 0.161 175.665 175.800 -0.494 0.000 1.105 43 F CA 1.010 58.690 58.000 -0.533 0.000 1.239 43 F CB -0.068 38.259 39.000 -1.122 0.000 0.991 43 F HN -0.133 nan 8.300 nan 0.000 0.474 44 F N 1.338 121.182 119.950 -0.177 0.000 2.424 44 F HA 0.350 4.882 4.527 0.009 0.000 0.356 44 F C 1.340 177.062 175.800 -0.130 0.000 1.110 44 F CA -0.417 57.452 58.000 -0.219 0.000 1.161 44 F CB 0.797 39.796 39.000 -0.003 0.000 1.115 44 F HN -0.211 nan 8.300 nan 0.000 0.507 45 R N 0.096 120.590 120.500 -0.009 0.000 2.265 45 R HA 0.000 4.346 4.340 0.009 0.000 0.194 45 R C -0.068 176.242 176.300 0.017 0.000 0.931 45 R CA -0.027 56.063 56.100 -0.016 0.000 1.032 45 R CB 0.074 30.335 30.300 -0.066 0.000 0.980 45 R HN 0.496 nan 8.270 nan 0.000 0.497 46 D N 2.544 122.969 120.400 0.041 0.000 2.358 46 D HA 0.015 4.660 4.640 0.009 0.000 0.258 46 D C -1.445 174.859 176.300 0.006 0.000 1.223 46 D CA -1.995 52.027 54.000 0.036 0.000 0.886 46 D CB 1.482 42.328 40.800 0.077 0.000 1.120 46 D HN -0.008 nan 8.370 nan 0.000 0.482 47 P HA -0.141 nan 4.420 nan 0.000 0.223 47 P C 1.257 178.540 177.300 -0.029 0.000 1.151 47 P CA 0.796 63.896 63.100 0.001 0.000 0.787 47 P CB 0.410 32.113 31.700 0.005 0.000 0.788 48 Q N -0.519 119.253 119.800 -0.045 0.000 2.119 48 Q HA -0.123 4.222 4.340 0.009 0.000 0.201 48 Q C 2.097 177.923 176.000 -0.289 0.000 0.972 48 Q CA 0.824 56.574 55.803 -0.087 0.000 0.847 48 Q CB -0.485 28.266 28.738 0.023 0.000 0.903 48 Q HN 0.041 nan 8.270 nan 0.000 0.433 49 L N 0.998 121.933 121.223 -0.480 0.000 2.056 49 L HA -0.181 4.164 4.340 0.009 0.000 0.207 49 L C 2.073 178.729 176.870 -0.357 0.000 1.078 49 L CA 1.841 56.248 54.840 -0.721 0.000 0.749 49 L CB -0.564 41.053 42.059 -0.737 0.000 0.901 49 L HN 0.264 nan 8.230 nan 0.000 0.433 50 Q N -1.015 118.718 119.800 -0.111 0.000 2.135 50 Q HA -0.304 4.042 4.340 0.009 0.000 0.204 50 Q C 2.230 178.302 176.000 0.120 0.000 0.981 50 Q CA 2.121 58.011 55.803 0.145 0.000 0.856 50 Q CB -0.193 28.655 28.738 0.183 0.000 0.902 50 Q HN 0.676 nan 8.270 nan 0.000 0.425 51 Q N 0.572 120.371 119.800 -0.002 0.000 2.049 51 Q HA -0.133 4.212 4.340 0.009 0.000 0.198 51 Q C 2.033 177.991 176.000 -0.070 0.000 0.971 51 Q CA 0.821 56.619 55.803 -0.008 0.000 0.833 51 Q CB 0.013 28.739 28.738 -0.020 0.000 0.896 51 Q HN 0.350 nan 8.270 nan 0.000 0.434 52 L N 0.404 121.535 121.223 -0.153 0.000 2.042 52 L HA -0.233 4.112 4.340 0.009 0.000 0.210 52 L C 2.375 179.113 176.870 -0.220 0.000 1.076 52 L CA 1.188 55.917 54.840 -0.184 0.000 0.749 52 L CB -0.387 41.518 42.059 -0.257 0.000 0.893 52 L HN 0.340 nan 8.230 nan 0.000 0.432 53 I N -0.467 119.911 120.570 -0.320 0.000 2.286 53 I HA -0.227 3.949 4.170 0.009 0.000 0.248 53 I C 2.559 178.434 176.117 -0.403 0.000 1.115 53 I CA 1.428 62.439 61.300 -0.482 0.000 1.392 53 I CB -0.807 36.691 38.000 -0.836 0.000 1.065 53 I HN 0.302 nan 8.210 nan 0.000 0.418 54 G N 0.259 108.943 108.800 -0.194 0.000 2.408 54 G HA2 -0.150 3.815 3.960 0.009 0.000 0.217 54 G HA3 -0.150 3.815 3.960 0.009 0.000 0.217 54 G C 1.706 176.586 174.900 -0.034 0.000 1.150 54 G CA 0.644 45.736 45.100 -0.014 0.000 0.776 54 G HN 0.236 nan 8.290 nan 0.000 0.542 55 V N 1.453 121.334 119.914 -0.056 0.000 2.358 55 V HA -0.111 4.014 4.120 0.009 0.000 0.246 55 V C 3.299 179.359 176.094 -0.056 0.000 1.047 55 V CA 1.991 64.265 62.300 -0.044 0.000 1.035 55 V CB -0.720 31.076 31.823 -0.045 0.000 0.658 55 V HN 0.455 nan 8.190 nan 0.000 0.452 56 A N -0.475 122.287 122.820 -0.095 0.000 1.969 56 A HA -0.097 4.228 4.320 0.009 0.000 0.218 56 A C 2.154 179.689 177.584 -0.081 0.000 1.169 56 A CA 1.402 53.382 52.037 -0.095 0.000 0.635 56 A CB -0.494 18.425 19.000 -0.135 0.000 0.810 56 A HN 0.509 nan 8.150 nan 0.000 0.445 57 L N -1.312 119.851 121.223 -0.100 0.000 2.362 57 L HA -0.116 4.229 4.340 0.009 0.000 0.219 57 L C 2.381 179.247 176.870 -0.006 0.000 1.134 57 L CA 1.516 56.322 54.840 -0.056 0.000 0.807 57 L CB -0.203 41.823 42.059 -0.054 0.000 0.927 57 L HN 0.540 nan 8.230 nan 0.000 0.447 58 E N -0.356 119.839 120.200 -0.008 0.000 2.290 58 E HA -0.032 4.323 4.350 0.009 0.000 0.197 58 E C 1.360 177.964 176.600 0.006 0.000 0.948 58 E CA 0.315 56.720 56.400 0.008 0.000 0.895 58 E CB 0.467 30.173 29.700 0.011 0.000 0.865 58 E HN 0.388 nan 8.360 nan 0.000 0.486 59 N N 0.066 118.763 118.700 -0.005 0.000 2.273 59 N HA 0.006 4.751 4.740 0.009 0.000 0.192 59 N C -0.105 175.403 175.510 -0.004 0.000 1.132 59 N CA -0.154 52.894 53.050 -0.003 0.000 0.887 59 N CB 0.308 38.791 38.487 -0.007 0.000 1.048 59 N HN -0.018 nan 8.380 nan 0.000 0.490 60 N N 1.908 120.602 118.700 -0.010 0.000 2.447 60 N HA -0.037 4.708 4.740 0.009 0.000 0.263 60 N C 0.475 175.988 175.510 0.004 0.000 1.226 60 N CA 0.190 53.236 53.050 -0.007 0.000 0.906 60 N CB 0.621 39.098 38.487 -0.017 0.000 1.060 60 N HN 0.034 nan 8.380 nan 0.000 0.468 61 R N 2.760 123.264 120.500 0.006 0.000 2.119 61 R HA -0.018 4.327 4.340 0.009 0.000 0.222 61 R C 0.905 177.215 176.300 0.017 0.000 1.088 61 R CA 0.659 56.767 56.100 0.013 0.000 0.984 61 R CB -0.450 29.857 30.300 0.012 0.000 0.884 61 R HN 0.643 nan 8.270 nan 0.000 0.447 62 D N 0.804 121.213 120.400 0.014 0.000 2.117 62 D HA -0.131 4.514 4.640 0.009 0.000 0.197 62 D C 1.845 178.158 176.300 0.022 0.000 0.987 62 D CA 0.792 54.802 54.000 0.017 0.000 0.829 62 D CB -0.066 40.742 40.800 0.012 0.000 0.961 62 D HN 0.034 nan 8.370 nan 0.000 0.460 63 L N 0.704 121.940 121.223 0.021 0.000 2.217 63 L HA -0.008 4.337 4.340 0.009 0.000 0.211 63 L C 2.181 179.076 176.870 0.042 0.000 1.107 63 L CA 1.257 56.117 54.840 0.033 0.000 0.783 63 L CB -0.183 41.896 42.059 0.033 0.000 0.919 63 L HN -0.161 nan 8.230 nan 0.000 0.442 64 R N -1.338 119.183 120.500 0.036 0.000 2.092 64 R HA -0.108 4.237 4.340 0.009 0.000 0.231 64 R C 2.061 178.388 176.300 0.045 0.000 1.119 64 R CA 1.588 57.712 56.100 0.041 0.000 0.970 64 R CB -0.155 30.164 30.300 0.032 0.000 0.864 64 R HN 0.322 nan 8.270 nan 0.000 0.440 65 V N 0.684 120.622 119.914 0.041 0.000 2.358 65 V HA -0.211 3.914 4.120 0.009 0.000 0.246 65 V C 2.417 178.544 176.094 0.055 0.000 1.047 65 V CA 1.863 64.191 62.300 0.046 0.000 1.035 65 V CB -0.711 31.136 31.823 0.040 0.000 0.658 65 V HN 0.478 nan 8.190 nan 0.000 0.452 66 A N 0.158 123.006 122.820 0.045 0.000 1.908 66 A HA -0.191 4.134 4.320 0.009 0.000 0.218 66 A C 2.417 180.031 177.584 0.049 0.000 1.181 66 A CA 2.349 54.409 52.037 0.038 0.000 0.627 66 A CB -0.787 18.225 19.000 0.021 0.000 0.818 66 A HN 0.588 nan 8.150 nan 0.000 0.445 67 A N -0.509 122.348 122.820 0.062 0.000 1.898 67 A HA 0.021 4.347 4.320 0.009 0.000 0.216 67 A C 2.128 179.766 177.584 0.089 0.000 1.181 67 A CA 1.438 53.521 52.037 0.078 0.000 0.620 67 A CB -0.548 18.503 19.000 0.085 0.000 0.819 67 A HN 0.466 nan 8.150 nan 0.000 0.442 68 L N -0.428 120.845 121.223 0.083 0.000 2.217 68 L HA -0.156 4.190 4.340 0.009 0.000 0.211 68 L C 2.236 179.178 176.870 0.120 0.000 1.107 68 L CA 1.124 56.017 54.840 0.088 0.000 0.783 68 L CB -0.569 41.530 42.059 0.067 0.000 0.919 68 L HN 0.489 nan 8.230 nan 0.000 0.442 69 N N -0.560 118.223 118.700 0.139 0.000 2.084 69 N HA -0.172 4.573 4.740 0.009 0.000 0.190 69 N C 1.867 177.575 175.510 0.330 0.000 1.030 69 N CA 1.151 54.342 53.050 0.235 0.000 0.849 69 N CB -0.032 38.579 38.487 0.206 0.000 1.012 69 N HN 0.034 nan 8.380 nan 0.000 0.423 70 V N 1.831 121.869 119.914 0.206 0.000 2.282 70 V HA -0.262 3.863 4.120 0.009 0.000 0.249 70 V C 2.072 178.363 176.094 0.328 0.000 1.057 70 V CA 1.728 64.168 62.300 0.232 0.000 1.032 70 V CB -0.562 31.333 31.823 0.120 0.000 0.645 70 V HN 0.337 nan 8.190 nan 0.000 0.447 71 E N 0.162 120.493 120.200 0.218 0.000 2.085 71 E HA -0.243 4.112 4.350 0.009 0.000 0.194 71 E C 2.335 179.016 176.600 0.135 0.000 0.994 71 E CA 1.458 57.952 56.400 0.157 0.000 0.801 71 E CB -0.328 29.436 29.700 0.105 0.000 0.743 71 E HN 0.620 nan 8.360 nan 0.000 0.453 72 A N 0.408 123.314 122.820 0.143 0.000 1.969 72 A HA -0.134 4.191 4.320 0.009 0.000 0.218 72 A C 1.823 179.405 177.584 -0.004 0.000 1.169 72 A CA 1.024 53.087 52.037 0.044 0.000 0.635 72 A CB -0.540 18.462 19.000 0.004 0.000 0.810 72 A HN 0.155 nan 8.150 nan 0.000 0.445 73 F N -0.659 119.355 119.950 0.105 0.000 2.335 73 F HA 0.064 4.597 4.527 0.010 0.000 0.296 73 F C 2.355 178.230 175.800 0.125 0.000 1.091 73 F CA 1.211 59.293 58.000 0.137 0.000 1.399 73 F CB -0.117 38.986 39.000 0.172 0.000 1.067 73 F HN 0.158 nan 8.300 nan 0.000 0.520 74 R N 0.686 121.310 120.500 0.206 0.000 2.073 74 R HA -0.170 4.175 4.340 0.009 0.000 0.234 74 R C 2.338 178.638 176.300 -0.000 0.000 1.134 74 R CA 1.431 57.428 56.100 -0.172 0.000 0.952 74 R CB -0.500 29.615 30.300 -0.308 0.000 0.850 74 R HN 0.236 nan 8.270 nan 0.000 0.433 75 A N 0.437 123.265 122.820 0.014 0.000 1.940 75 A HA -0.231 4.094 4.320 0.009 0.000 0.219 75 A C 2.052 179.629 177.584 -0.012 0.000 1.176 75 A CA 1.615 53.647 52.037 -0.008 0.000 0.631 75 A CB -0.502 18.488 19.000 -0.016 0.000 0.814 75 A HN 0.424 nan 8.150 nan 0.000 0.446 76 Q N -1.786 118.012 119.800 -0.004 0.000 2.230 76 Q HA -0.127 4.218 4.340 0.009 0.000 0.202 76 Q C 1.679 177.716 176.000 0.062 0.000 0.963 76 Q CA 1.726 57.524 55.803 -0.008 0.000 0.866 76 Q CB -0.535 28.157 28.738 -0.076 0.000 0.931 76 Q HN 0.804 nan 8.270 nan 0.000 0.452 77 Y N -0.140 120.151 120.300 -0.014 0.000 2.314 77 Y HA 0.005 4.560 4.550 0.010 0.000 0.293 77 Y C 1.687 177.575 175.900 -0.020 0.000 1.129 77 Y CA 1.292 59.388 58.100 -0.008 0.000 1.201 77 Y CB 0.095 38.533 38.460 -0.036 0.000 0.999 77 Y HN -0.017 nan 8.280 nan 0.000 0.541 78 R N 0.087 120.452 120.500 -0.225 0.000 2.115 78 R HA -0.074 4.271 4.340 0.009 0.000 0.230 78 R C 2.140 178.327 176.300 -0.189 0.000 1.111 78 R CA 1.683 57.616 56.100 -0.279 0.000 0.976 78 R CB -0.336 29.891 30.300 -0.121 0.000 0.870 78 R HN 0.428 nan 8.270 nan 0.000 0.445 79 I N 0.801 121.303 120.570 -0.114 0.000 2.163 79 I HA -0.271 3.905 4.170 0.009 0.000 0.240 79 I C 2.448 178.526 176.117 -0.065 0.000 1.081 79 I CA 1.219 62.478 61.300 -0.068 0.000 1.353 79 I CB -0.290 37.685 38.000 -0.041 0.000 1.054 79 I HN 0.115 nan 8.210 nan 0.000 0.407 80 Q N 0.384 120.139 119.800 -0.075 0.000 2.226 80 Q HA -0.210 4.135 4.340 0.009 0.000 0.204 80 Q C 2.254 178.203 176.000 -0.085 0.000 0.975 80 Q CA 1.208 56.983 55.803 -0.048 0.000 0.866 80 Q CB -0.334 28.407 28.738 0.006 0.000 0.915 80 Q HN 0.489 nan 8.270 nan 0.000 0.440 81 R N 0.120 120.492 120.500 -0.213 0.000 2.115 81 R HA -0.005 4.340 4.340 0.009 0.000 0.226 81 R C 1.839 178.152 176.300 0.021 0.000 1.100 81 R CA 0.994 56.983 56.100 -0.185 0.000 0.980 81 R CB 0.025 30.065 30.300 -0.435 0.000 0.875 81 R HN 0.154 nan 8.270 nan 0.000 0.445 82 A N 0.341 123.177 122.820 0.027 0.000 2.169 82 A HA -0.023 4.302 4.320 0.009 0.000 0.212 82 A C 1.129 178.799 177.584 0.145 0.000 1.153 82 A CA 0.778 52.900 52.037 0.142 0.000 0.756 82 A CB 0.007 19.029 19.000 0.037 0.000 0.813 82 A HN 0.268 nan 8.150 nan 0.000 0.471 83 D N 0.044 120.490 120.400 0.076 0.000 2.310 83 D HA -0.068 4.577 4.640 0.009 0.000 0.212 83 D C 1.560 177.931 176.300 0.119 0.000 0.965 83 D CA 0.761 54.812 54.000 0.085 0.000 0.879 83 D CB -0.053 40.777 40.800 0.050 0.000 0.921 83 D HN 0.456 nan 8.370 nan 0.000 0.510 84 L N -0.827 120.427 121.223 0.051 0.000 2.341 84 L HA 0.035 4.380 4.340 0.009 0.000 0.214 84 L C 0.481 177.328 176.870 -0.038 0.000 1.115 84 L CA 0.317 55.120 54.840 -0.062 0.000 0.820 84 L CB 0.060 41.945 42.059 -0.290 0.000 0.944 84 L HN -0.134 nan 8.230 nan 0.000 0.452 85 F N -0.482 119.557 119.950 0.148 0.000 2.440 85 F HA 0.400 4.932 4.527 0.008 0.000 0.328 85 F C -1.948 173.629 175.800 -0.371 0.000 1.070 85 F CA -2.824 55.153 58.000 -0.038 0.000 1.011 85 F CB 0.110 39.051 39.000 -0.099 0.000 1.226 85 F HN -0.309 nan 8.300 nan 0.000 0.491 86 P HA 0.166 nan 4.420 nan 0.000 0.276 86 P C -0.902 176.170 177.300 -0.380 0.000 1.230 86 P CA -0.540 61.929 63.100 -1.052 0.000 0.776 86 P CB 0.610 31.481 31.700 -1.381 0.000 0.888 87 R N 3.482 123.854 120.500 -0.213 0.000 2.309 87 R HA 0.300 4.645 4.340 0.009 0.000 0.331 87 R C -0.336 175.903 176.300 -0.101 0.000 1.116 87 R CA -0.153 55.885 56.100 -0.103 0.000 0.970 87 R CB -0.710 29.570 30.300 -0.034 0.000 1.024 87 R HN 0.487 nan 8.270 nan 0.000 0.472 88 I N 3.485 123.992 120.570 -0.105 0.000 2.336 88 I HA 0.488 4.663 4.170 0.009 0.000 0.292 88 I C 0.727 176.817 176.117 -0.044 0.000 0.991 88 I CA -0.314 60.940 61.300 -0.078 0.000 1.227 88 I CB 1.967 39.910 38.000 -0.094 0.000 1.366 88 I HN 0.688 nan 8.210 nan 0.000 0.466 89 G N 4.502 113.289 108.800 -0.022 0.000 2.682 89 G HA2 0.594 4.559 3.960 0.009 0.000 0.290 89 G HA3 0.594 4.559 3.960 0.009 0.000 0.290 89 G C -1.526 173.379 174.900 0.009 0.000 1.425 89 G CA -0.515 44.581 45.100 -0.007 0.000 0.807 89 G HN 0.269 nan 8.290 nan 0.000 0.482 90 V N 1.091 121.014 119.914 0.016 0.000 2.465 90 V HA 0.408 4.533 4.120 0.009 0.000 0.279 90 V C -0.861 175.251 176.094 0.030 0.000 1.045 90 V CA -0.574 61.744 62.300 0.030 0.000 0.938 90 V CB 1.577 33.424 31.823 0.039 0.000 0.986 90 V HN 0.611 nan 8.190 nan 0.000 0.467 91 D N 3.910 124.331 120.400 0.034 0.000 2.462 91 D HA 0.389 5.034 4.640 0.009 0.000 0.245 91 D C 0.190 176.511 176.300 0.035 0.000 1.122 91 D CA -0.026 53.992 54.000 0.031 0.000 0.864 91 D CB 2.205 43.021 40.800 0.027 0.000 1.098 91 D HN 0.707 nan 8.370 nan 0.000 0.541 92 G N 0.677 109.500 108.800 0.039 0.000 2.325 92 G HA2 0.400 4.365 3.960 0.009 0.000 0.298 92 G HA3 0.400 4.365 3.960 0.009 0.000 0.298 92 G C -0.284 174.644 174.900 0.047 0.000 1.134 92 G CA -0.261 44.867 45.100 0.047 0.000 0.876 92 G HN 0.258 nan 8.290 nan 0.000 0.452 93 S N 0.539 116.272 115.700 0.055 0.000 2.542 93 S HA 0.865 5.340 4.470 0.009 0.000 0.293 93 S C -0.051 174.596 174.600 0.078 0.000 1.089 93 S CA -0.277 57.950 58.200 0.045 0.000 0.961 93 S CB 1.742 64.951 63.200 0.016 0.000 1.062 93 S HN 1.204 nan 8.310 nan 0.000 0.483 94 G N 1.802 110.621 108.800 0.030 0.000 2.719 94 G HA2 0.612 4.577 3.960 0.009 0.000 0.298 94 G HA3 0.612 4.577 3.960 0.009 0.000 0.298 94 G C -1.406 173.407 174.900 -0.146 0.000 1.433 94 G CA -0.454 44.624 45.100 -0.037 0.000 1.034 94 G HN 0.670 nan 8.290 nan 0.000 0.517 95 T N 1.032 115.399 114.554 -0.311 0.000 2.971 95 T HA 0.658 5.013 4.350 0.009 0.000 0.304 95 T C -0.496 174.043 174.700 -0.268 0.000 1.038 95 T CA -0.666 61.302 62.100 -0.220 0.000 1.007 95 T CB 2.046 70.814 68.868 -0.166 0.000 1.055 95 T HN 0.589 nan 8.240 nan 0.000 0.451 96 R N 2.903 123.308 120.500 -0.158 0.000 2.531 96 R HA 0.355 4.701 4.340 0.009 0.000 0.293 96 R C -1.486 174.772 176.300 -0.069 0.000 1.124 96 R CA -0.534 55.494 56.100 -0.120 0.000 0.945 96 R CB 1.075 31.321 30.300 -0.090 0.000 1.195 96 R HN 0.838 nan 8.270 nan 0.000 0.433 97 Q N 3.467 123.231 119.800 -0.060 0.000 2.305 97 Q HA 0.430 4.775 4.340 0.009 0.000 0.271 97 Q C -1.309 174.672 176.000 -0.031 0.000 1.046 97 Q CA -1.110 54.668 55.803 -0.041 0.000 0.798 97 Q CB 2.690 31.403 28.738 -0.042 0.000 1.286 97 Q HN 0.349 nan 8.270 nan 0.000 0.435 98 R N 2.905 123.392 120.500 -0.022 0.000 2.254 98 R HA 0.539 4.884 4.340 0.009 0.000 0.318 98 R C -1.280 175.010 176.300 -0.016 0.000 1.031 98 R CA -0.252 55.837 56.100 -0.017 0.000 0.905 98 R CB 0.631 30.924 30.300 -0.012 0.000 1.050 98 R HN 0.739 nan 8.270 nan 0.000 0.456 99 L N 6.519 127.732 121.223 -0.016 0.000 2.381 99 L HA 0.529 4.874 4.340 0.009 0.000 0.268 99 L C -2.145 174.718 176.870 -0.012 0.000 0.997 99 L CA -2.475 52.356 54.840 -0.015 0.000 0.818 99 L CB 2.380 44.429 42.059 -0.017 0.000 1.310 99 L HN 0.567 nan 8.230 nan 0.000 0.416 100 P HA 0.055 nan 4.420 nan 0.000 0.271 100 P C 0.662 177.957 177.300 -0.008 0.000 1.233 100 P CA -0.187 62.908 63.100 -0.008 0.000 0.789 100 P CB 0.660 32.355 31.700 -0.008 0.000 0.951 101 G N 1.229 110.025 108.800 -0.007 0.000 2.432 101 G HA2 -0.223 3.743 3.960 0.009 0.000 0.219 101 G HA3 -0.223 3.743 3.960 0.009 0.000 0.219 101 G C 0.805 175.701 174.900 -0.007 0.000 1.135 101 G CA 0.621 45.717 45.100 -0.007 0.000 0.767 101 G HN 0.623 nan 8.290 nan 0.000 0.550 102 D N 0.060 120.455 120.400 -0.007 0.000 2.363 102 D HA 0.031 4.676 4.640 0.009 0.000 0.226 102 D C 1.976 178.272 176.300 -0.008 0.000 1.020 102 D CA 0.199 54.195 54.000 -0.007 0.000 0.892 102 D CB 0.016 40.812 40.800 -0.006 0.000 0.900 102 D HN 0.424 nan 8.370 nan 0.000 0.531 103 L N 0.131 121.349 121.223 -0.009 0.000 2.624 103 L HA 0.082 4.427 4.340 0.009 0.000 0.222 103 L C 0.916 177.779 176.870 -0.012 0.000 1.046 103 L CA 0.042 54.876 54.840 -0.010 0.000 0.872 103 L CB 0.142 42.195 42.059 -0.011 0.000 1.190 103 L HN -0.063 nan 8.230 nan 0.000 0.487 104 S N -0.767 114.926 115.700 -0.012 0.000 2.549 104 S HA 0.072 4.547 4.470 0.009 0.000 0.279 104 S C 1.056 175.650 174.600 -0.011 0.000 1.321 104 S CA -0.302 57.891 58.200 -0.012 0.000 1.054 104 S CB 1.258 64.451 63.200 -0.012 0.000 0.899 104 S HN 0.149 nan 8.310 nan 0.000 0.497 105 T N 2.243 116.790 114.554 -0.012 0.000 2.833 105 T HA -0.148 4.207 4.350 0.009 0.000 0.269 105 T C 2.223 176.918 174.700 -0.009 0.000 1.054 105 T CA 1.859 63.953 62.100 -0.010 0.000 1.135 105 T CB -1.034 67.828 68.868 -0.011 0.000 0.869 105 T HN 0.978 nan 8.240 nan 0.000 0.466 106 T N -0.530 114.019 114.554 -0.009 0.000 2.759 106 T HA 0.127 4.482 4.350 0.009 0.000 0.269 106 T C 2.047 176.743 174.700 -0.006 0.000 1.042 106 T CA 1.613 63.709 62.100 -0.007 0.000 1.140 106 T CB -0.584 68.280 68.868 -0.007 0.000 0.864 106 T HN 0.628 nan 8.240 nan 0.000 0.455 107 G N 0.485 109.281 108.800 -0.007 0.000 2.255 107 G HA2 -0.085 3.880 3.960 0.009 0.000 0.196 107 G HA3 -0.085 3.880 3.960 0.009 0.000 0.196 107 G C 0.240 175.137 174.900 -0.006 0.000 0.998 107 G CA 0.207 45.303 45.100 -0.006 0.000 0.656 107 G HN 1.423 nan 8.290 nan 0.000 0.490 108 S N -0.080 115.616 115.700 -0.006 0.000 2.568 108 S HA 0.800 5.275 4.470 0.009 0.000 0.293 108 S C -3.149 171.447 174.600 -0.006 0.000 1.089 108 S CA -1.624 56.573 58.200 -0.005 0.000 0.945 108 S CB 2.851 66.048 63.200 -0.004 0.000 1.077 108 S HN 0.052 nan 8.310 nan 0.000 0.485 109 P HA 0.322 nan 4.420 nan 0.000 0.261 109 P C -0.862 176.434 177.300 -0.007 0.000 1.165 109 P CA 0.530 63.626 63.100 -0.007 0.000 0.759 109 P CB 0.144 31.841 31.700 -0.006 0.000 0.772 110 A N 3.691 126.506 122.820 -0.009 0.000 2.594 110 A HA 0.670 4.995 4.320 0.009 0.000 0.295 110 A C -1.119 176.457 177.584 -0.013 0.000 1.071 110 A CA -0.632 51.400 52.037 -0.009 0.000 0.685 110 A CB 1.097 20.091 19.000 -0.010 0.000 1.285 110 A HN 0.397 nan 8.150 nan 0.000 0.405 111 I N 2.300 122.862 120.570 -0.012 0.000 2.312 111 I HA 0.343 4.518 4.170 0.009 0.000 0.290 111 I C 0.345 176.448 176.117 -0.023 0.000 1.008 111 I CA -0.269 61.021 61.300 -0.017 0.000 1.226 111 I CB 1.839 39.832 38.000 -0.011 0.000 1.371 111 I HN 0.623 nan 8.210 nan 0.000 0.468 112 S N 4.145 119.824 115.700 -0.035 0.000 2.438 112 S HA 0.633 5.108 4.470 0.009 0.000 0.316 112 S C -0.196 174.359 174.600 -0.076 0.000 1.084 112 S CA -0.674 57.499 58.200 -0.046 0.000 1.107 112 S CB 1.233 64.407 63.200 -0.044 0.000 0.981 112 S HN 0.615 nan 8.310 nan 0.000 0.466 113 S N 2.620 118.267 115.700 -0.088 0.000 2.502 113 S HA 0.722 5.197 4.470 0.009 0.000 0.304 113 S C -0.919 173.546 174.600 -0.225 0.000 1.097 113 S CA -0.831 57.264 58.200 -0.176 0.000 1.045 113 S CB 1.205 64.324 63.200 -0.136 0.000 1.019 113 S HN 0.941 nan 8.310 nan 0.000 0.481 114 Q N 1.646 121.216 119.800 -0.383 0.000 2.379 114 Q HA 0.681 5.026 4.340 0.009 0.000 0.278 114 Q C -1.892 173.800 176.000 -0.514 0.000 1.068 114 Q CA -0.980 54.636 55.803 -0.312 0.000 0.816 114 Q CB 1.210 29.860 28.738 -0.146 0.000 1.387 114 Q HN 0.723 nan 8.270 nan 0.000 0.413 115 Y N -0.303 119.975 120.300 -0.038 0.000 2.662 115 Y HA 0.900 5.453 4.550 0.006 0.000 0.335 115 Y C 0.255 176.118 175.900 -0.062 0.000 1.066 115 Y CA -0.825 57.249 58.100 -0.043 0.000 1.116 115 Y CB 2.932 41.367 38.460 -0.042 0.000 1.308 115 Y HN 0.923 nan 8.280 nan 0.000 0.502 116 G N -0.222 108.643 108.800 0.108 0.000 2.716 116 G HA2 0.501 4.466 3.960 0.009 0.000 0.299 116 G HA3 0.501 4.466 3.960 0.009 0.000 0.299 116 G C -2.497 172.396 174.900 -0.012 0.000 1.450 116 G CA -0.642 44.462 45.100 0.007 0.000 0.968 116 G HN 0.430 nan 8.290 nan 0.000 0.566 117 V N 1.474 121.341 119.914 -0.079 0.000 2.349 117 V HA 0.722 4.847 4.120 0.009 0.000 0.284 117 V C 0.119 176.200 176.094 -0.021 0.000 1.014 117 V CA -0.460 61.814 62.300 -0.043 0.000 0.826 117 V CB 1.225 33.010 31.823 -0.063 0.000 1.009 117 V HN 0.834 nan 8.190 nan 0.000 0.431 118 T N 4.941 119.506 114.554 0.019 0.000 2.907 118 T HA 0.785 5.140 4.350 0.009 0.000 0.292 118 T C -1.400 173.329 174.700 0.049 0.000 1.043 118 T CA -0.415 61.706 62.100 0.035 0.000 1.003 118 T CB 1.666 70.555 68.868 0.036 0.000 1.084 118 T HN 0.480 nan 8.240 nan 0.000 0.483 119 L N 2.921 124.179 121.223 0.057 0.000 2.376 119 L HA 0.864 5.209 4.340 0.009 0.000 0.275 119 L C -0.006 176.893 176.870 0.048 0.000 0.987 119 L CA 0.431 55.300 54.840 0.048 0.000 0.828 119 L CB 1.207 43.295 42.059 0.050 0.000 1.249 119 L HN 0.890 nan 8.230 nan 0.000 0.409 120 G N 1.743 110.563 108.800 0.033 0.000 2.441 120 G HA2 0.339 4.304 3.960 0.009 0.000 0.225 120 G HA3 0.339 4.304 3.960 0.009 0.000 0.225 120 G C -1.317 173.590 174.900 0.012 0.000 1.200 120 G CA 0.136 45.254 45.100 0.031 0.000 0.947 120 G HN 0.641 nan 8.290 nan 0.000 0.484 121 T N -0.657 113.912 114.554 0.027 0.000 2.901 121 T HA 0.743 5.098 4.350 0.009 0.000 0.293 121 T C -1.274 173.460 174.700 0.057 0.000 1.084 121 T CA 0.047 62.160 62.100 0.022 0.000 1.008 121 T CB 1.839 70.701 68.868 -0.010 0.000 1.170 121 T HN 0.852 nan 8.240 nan 0.000 0.509 122 T N 2.177 116.769 114.554 0.064 0.000 2.928 122 T HA 0.642 4.997 4.350 0.009 0.000 0.296 122 T C 0.282 175.038 174.700 0.092 0.000 1.000 122 T CA 0.140 62.280 62.100 0.066 0.000 0.989 122 T CB 1.236 70.129 68.868 0.042 0.000 1.005 122 T HN 1.446 nan 8.240 nan 0.000 0.442 123 A N 1.589 124.462 122.820 0.088 0.000 2.832 123 A HA -0.162 4.163 4.320 0.009 0.000 0.280 123 A C 0.134 177.809 177.584 0.152 0.000 1.464 123 A CA 0.399 52.487 52.037 0.084 0.000 0.804 123 A CB -2.206 16.827 19.000 0.054 0.000 1.020 123 A HN 0.920 nan 8.150 nan 0.000 0.563 124 W N 1.503 122.792 121.300 -0.019 0.000 2.565 124 W HA 0.467 5.133 4.660 0.010 0.000 0.325 124 W C 0.346 176.851 176.519 -0.022 0.000 1.408 124 W CA 0.134 57.470 57.345 -0.015 0.000 1.350 124 W CB -0.067 29.388 29.460 -0.008 0.000 1.426 124 W HN 0.503 nan 8.180 nan 0.000 0.538 125 E N 6.051 126.195 120.200 -0.093 0.000 2.223 125 E HA 0.166 4.521 4.350 0.009 0.000 0.282 125 E C -0.643 175.636 176.600 -0.534 0.000 1.046 125 E CA -0.443 55.810 56.400 -0.243 0.000 0.857 125 E CB 0.459 30.111 29.700 -0.080 0.000 1.055 125 E HN 0.515 nan 8.360 nan 0.000 0.409 126 L N 4.416 125.300 121.223 -0.566 0.000 2.290 126 L HA 0.162 4.507 4.340 0.009 0.000 0.284 126 L C 0.175 176.873 176.870 -0.288 0.000 1.078 126 L CA -0.300 54.195 54.840 -0.575 0.000 0.815 126 L CB 0.909 42.639 42.059 -0.547 0.000 1.162 126 L HN 0.590 nan 8.230 nan 0.000 0.435 127 D N 2.584 122.842 120.400 -0.237 0.000 2.741 127 D HA 0.111 4.756 4.640 0.009 0.000 0.233 127 D C 0.835 177.049 176.300 -0.144 0.000 1.160 127 D CA -0.185 53.733 54.000 -0.137 0.000 1.003 127 D CB 0.559 41.293 40.800 -0.110 0.000 1.064 127 D HN 0.355 nan 8.370 nan 0.000 0.503 128 L N 0.981 122.111 121.223 -0.155 0.000 2.072 128 L HA 0.099 4.444 4.340 0.009 0.000 0.205 128 L C 1.100 177.712 176.870 -0.431 0.000 1.079 128 L CA 1.633 56.297 54.840 -0.293 0.000 0.752 128 L CB -0.169 41.700 42.059 -0.316 0.000 0.906 128 L HN 0.262 nan 8.230 nan 0.000 0.436 129 F N -0.233 119.659 119.950 -0.096 0.000 2.641 129 F HA 0.374 4.906 4.527 0.008 0.000 0.302 129 F C 1.542 177.264 175.800 -0.129 0.000 1.098 129 F CA 0.301 58.209 58.000 -0.152 0.000 1.318 129 F CB -0.103 38.780 39.000 -0.196 0.000 1.035 129 F HN 0.148 nan 8.300 nan 0.000 0.551 130 G N 1.179 109.985 108.800 0.010 0.000 2.225 130 G HA2 -0.350 3.616 3.960 0.009 0.000 0.264 130 G HA3 -0.350 3.616 3.960 0.009 0.000 0.264 130 G C 1.264 176.179 174.900 0.025 0.000 1.060 130 G CA 0.528 45.626 45.100 -0.004 0.000 0.833 130 G HN 0.416 nan 8.290 nan 0.000 0.498 131 R N -0.764 119.762 120.500 0.042 0.000 2.073 131 R HA 0.155 4.500 4.340 0.009 0.000 0.229 131 R C 2.451 178.770 176.300 0.032 0.000 1.120 131 R CA 1.450 57.578 56.100 0.046 0.000 0.967 131 R CB -0.168 30.164 30.300 0.053 0.000 0.862 131 R HN 0.533 nan 8.270 nan 0.000 0.436 132 L N -0.421 120.811 121.223 0.015 0.000 2.209 132 L HA 0.012 4.358 4.340 0.009 0.000 0.207 132 L C 2.600 179.478 176.870 0.014 0.000 1.094 132 L CA 0.792 55.639 54.840 0.012 0.000 0.790 132 L CB -0.277 41.782 42.059 -0.001 0.000 0.932 132 L HN 0.107 nan 8.230 nan 0.000 0.447 133 R N -0.375 120.127 120.500 0.004 0.000 2.092 133 R HA -0.096 4.250 4.340 0.009 0.000 0.231 133 R C 2.518 178.841 176.300 0.038 0.000 1.119 133 R CA 1.474 57.582 56.100 0.014 0.000 0.970 133 R CB -0.194 30.103 30.300 -0.004 0.000 0.864 133 R HN 0.247 nan 8.270 nan 0.000 0.440 134 S N 1.073 116.794 115.700 0.036 0.000 2.368 134 S HA -0.075 4.400 4.470 0.009 0.000 0.225 134 S C 1.918 176.554 174.600 0.059 0.000 1.030 134 S CA 0.970 59.198 58.200 0.045 0.000 0.999 134 S CB -0.131 63.095 63.200 0.043 0.000 0.844 134 S HN 0.222 nan 8.310 nan 0.000 0.459 135 L N 1.060 122.318 121.223 0.059 0.000 2.083 135 L HA -0.075 4.271 4.340 0.009 0.000 0.209 135 L C 2.758 179.684 176.870 0.092 0.000 1.083 135 L CA 1.118 56.000 54.840 0.069 0.000 0.752 135 L CB -0.450 41.643 42.059 0.056 0.000 0.899 135 L HN 0.268 nan 8.230 nan 0.000 0.433 136 R N 0.456 121.010 120.500 0.091 0.000 2.073 136 R HA -0.185 4.161 4.340 0.009 0.000 0.234 136 R C 1.703 178.133 176.300 0.218 0.000 1.134 136 R CA 2.048 58.234 56.100 0.143 0.000 0.952 136 R CB -0.135 30.224 30.300 0.098 0.000 0.850 136 R HN 0.279 nan 8.270 nan 0.000 0.433 137 D N 0.136 120.622 120.400 0.143 0.000 2.178 137 D HA -0.173 4.472 4.640 0.009 0.000 0.202 137 D C 1.809 178.162 176.300 0.088 0.000 0.974 137 D CA 0.889 54.956 54.000 0.112 0.000 0.841 137 D CB -0.104 40.736 40.800 0.068 0.000 0.953 137 D HN 0.385 nan 8.370 nan 0.000 0.478 138 Q N 0.213 120.067 119.800 0.091 0.000 2.046 138 Q HA -0.114 4.232 4.340 0.009 0.000 0.200 138 Q C 2.003 178.074 176.000 0.118 0.000 0.975 138 Q CA 1.487 57.339 55.803 0.082 0.000 0.836 138 Q CB -0.068 28.718 28.738 0.080 0.000 0.896 138 Q HN 0.220 nan 8.270 nan 0.000 0.428 139 A N 0.692 123.614 122.820 0.169 0.000 1.972 139 A HA -0.152 4.173 4.320 0.009 0.000 0.219 139 A C 1.942 179.673 177.584 0.246 0.000 1.169 139 A CA 1.136 53.314 52.037 0.236 0.000 0.635 139 A CB -0.566 18.591 19.000 0.261 0.000 0.810 139 A HN 0.487 nan 8.150 nan 0.000 0.446 140 L N -0.295 121.030 121.223 0.171 0.000 2.056 140 L HA -0.074 4.271 4.340 0.009 0.000 0.207 140 L C 2.091 178.954 176.870 -0.012 0.000 1.078 140 L CA 2.074 56.860 54.840 -0.089 0.000 0.749 140 L CB -0.510 41.431 42.059 -0.197 0.000 0.901 140 L HN 0.330 nan 8.230 nan 0.000 0.433 141 E N -0.454 119.751 120.200 0.008 0.000 2.152 141 E HA -0.211 4.144 4.350 0.009 0.000 0.192 141 E C 2.138 178.704 176.600 -0.058 0.000 0.983 141 E CA 1.022 57.409 56.400 -0.022 0.000 0.818 141 E CB -0.149 29.549 29.700 -0.002 0.000 0.758 141 E HN 0.678 nan 8.360 nan 0.000 0.467 142 Q N -0.278 119.532 119.800 0.017 0.000 2.124 142 Q HA -0.184 4.161 4.340 0.009 0.000 0.202 142 Q C 2.059 177.999 176.000 -0.101 0.000 0.977 142 Q CA 1.398 57.195 55.803 -0.010 0.000 0.850 142 Q CB -0.307 28.533 28.738 0.170 0.000 0.901 142 Q HN 0.325 nan 8.270 nan 0.000 0.429 143 Y N 1.243 121.508 120.300 -0.059 0.000 2.114 143 Y HA -0.225 4.330 4.550 0.009 0.000 0.284 143 Y C 1.744 177.505 175.900 -0.232 0.000 1.143 143 Y CA 1.410 59.460 58.100 -0.083 0.000 1.135 143 Y CB -0.443 37.992 38.460 -0.042 0.000 0.980 143 Y HN -0.006 nan 8.280 nan 0.000 0.499 144 L N 0.184 121.038 121.223 -0.615 0.000 2.043 144 L HA -0.269 4.076 4.340 0.009 0.000 0.212 144 L C 2.807 179.192 176.870 -0.809 0.000 1.075 144 L CA 1.357 55.679 54.840 -0.864 0.000 0.752 144 L CB -1.068 40.495 42.059 -0.827 0.000 0.891 144 L HN 0.428 nan 8.230 nan 0.000 0.432 145 A N -0.541 121.950 122.820 -0.547 0.000 1.930 145 A HA -0.170 4.156 4.320 0.009 0.000 0.217 145 A C 2.324 179.679 177.584 -0.381 0.000 1.175 145 A CA 2.135 53.959 52.037 -0.355 0.000 0.627 145 A CB -0.765 18.112 19.000 -0.206 0.000 0.815 145 A HN 0.411 nan 8.150 nan 0.000 0.443 146 T N -0.565 113.705 114.554 -0.474 0.000 2.867 146 T HA -0.114 4.241 4.350 0.009 0.000 0.268 146 T C 1.784 176.275 174.700 -0.349 0.000 1.057 146 T CA 1.321 63.154 62.100 -0.446 0.000 1.136 146 T CB -0.165 68.372 68.868 -0.551 0.000 0.874 146 T HN 0.669 nan 8.240 nan 0.000 0.466 147 E N 0.612 120.544 120.200 -0.447 0.000 2.110 147 E HA -0.176 4.180 4.350 0.009 0.000 0.193 147 E C 2.284 178.643 176.600 -0.401 0.000 0.988 147 E CA 0.824 56.972 56.400 -0.419 0.000 0.804 147 E CB 0.091 29.459 29.700 -0.553 0.000 0.745 147 E HN 0.348 nan 8.360 nan 0.000 0.458 148 Q N -0.442 119.128 119.800 -0.383 0.000 2.172 148 Q HA -0.046 4.299 4.340 0.009 0.000 0.200 148 Q C 2.004 177.843 176.000 -0.269 0.000 0.964 148 Q CA 1.065 56.673 55.803 -0.326 0.000 0.855 148 Q CB -0.136 28.472 28.738 -0.217 0.000 0.918 148 Q HN 0.295 nan 8.270 nan 0.000 0.444 149 A N 0.952 123.630 122.820 -0.237 0.000 1.972 149 A HA -0.220 4.105 4.320 0.009 0.000 0.219 149 A C 2.086 179.577 177.584 -0.154 0.000 1.169 149 A CA 1.508 53.440 52.037 -0.175 0.000 0.635 149 A CB -0.461 18.435 19.000 -0.173 0.000 0.810 149 A HN 0.379 nan 8.150 nan 0.000 0.446 150 Q N -0.348 119.343 119.800 -0.183 0.000 2.046 150 Q HA -0.184 4.161 4.340 0.009 0.000 0.200 150 Q C 2.298 178.194 176.000 -0.173 0.000 0.975 150 Q CA 1.506 57.227 55.803 -0.136 0.000 0.836 150 Q CB -0.113 28.552 28.738 -0.122 0.000 0.896 150 Q HN 0.688 nan 8.270 nan 0.000 0.428 151 R N -0.362 119.901 120.500 -0.395 0.000 2.096 151 R HA -0.090 4.255 4.340 0.009 0.000 0.235 151 R C 2.585 178.772 176.300 -0.188 0.000 1.127 151 R CA 1.354 57.132 56.100 -0.536 0.000 0.968 151 R CB -0.359 29.336 30.300 -1.009 0.000 0.861 151 R HN 0.141 nan 8.270 nan 0.000 0.440 152 S N 0.281 115.880 115.700 -0.168 0.000 2.382 152 S HA -0.100 4.375 4.470 0.009 0.000 0.228 152 S C 1.984 176.562 174.600 -0.036 0.000 1.027 152 S CA 1.140 59.288 58.200 -0.086 0.000 0.991 152 S CB -0.062 63.085 63.200 -0.088 0.000 0.823 152 S HN 0.463 nan 8.310 nan 0.000 0.469 153 A N 0.657 123.457 122.820 -0.034 0.000 1.969 153 A HA -0.102 4.223 4.320 0.009 0.000 0.218 153 A C 2.077 179.678 177.584 0.029 0.000 1.169 153 A CA 1.632 53.667 52.037 -0.003 0.000 0.635 153 A CB -0.735 18.263 19.000 -0.005 0.000 0.810 153 A HN 0.698 nan 8.150 nan 0.000 0.445 154 Q N -0.032 119.811 119.800 0.072 0.000 2.046 154 Q HA -0.178 4.167 4.340 0.009 0.000 0.200 154 Q C 2.145 178.200 176.000 0.092 0.000 0.975 154 Q CA 2.489 58.365 55.803 0.121 0.000 0.836 154 Q CB -0.396 28.519 28.738 0.296 0.000 0.896 154 Q HN 0.752 nan 8.270 nan 0.000 0.428 155 T N -2.372 112.239 114.554 0.095 0.000 2.833 155 T HA -0.122 4.233 4.350 0.009 0.000 0.269 155 T C 1.788 176.510 174.700 0.038 0.000 1.054 155 T CA 1.682 63.817 62.100 0.059 0.000 1.135 155 T CB -0.635 68.234 68.868 0.003 0.000 0.869 155 T HN 0.223 nan 8.240 nan 0.000 0.466 156 T N 2.016 116.584 114.554 0.024 0.000 2.737 156 T HA 0.076 4.432 4.350 0.009 0.000 0.265 156 T C 1.767 176.477 174.700 0.017 0.000 1.038 156 T CA 1.204 63.316 62.100 0.020 0.000 1.144 156 T CB -0.519 68.355 68.868 0.009 0.000 0.866 156 T HN 0.257 nan 8.240 nan 0.000 0.434 157 L N 1.451 122.677 121.223 0.005 0.000 2.017 157 L HA -0.032 4.313 4.340 0.009 0.000 0.208 157 L C 2.447 179.286 176.870 -0.053 0.000 1.073 157 L CA 1.488 56.314 54.840 -0.023 0.000 0.745 157 L CB -0.866 41.174 42.059 -0.033 0.000 0.894 157 L HN 0.058 nan 8.230 nan 0.000 0.432 158 V N 0.226 120.108 119.914 -0.054 0.000 2.252 158 V HA -0.368 3.757 4.120 0.009 0.000 0.249 158 V C 2.802 178.912 176.094 0.025 0.000 1.056 158 V CA 1.962 64.214 62.300 -0.079 0.000 1.022 158 V CB -1.381 30.450 31.823 0.013 0.000 0.641 158 V HN 0.642 nan 8.190 nan 0.000 0.445 159 A N -1.089 121.804 122.820 0.121 0.000 1.933 159 A HA -0.203 4.122 4.320 0.009 0.000 0.218 159 A C 2.477 180.115 177.584 0.089 0.000 1.175 159 A CA 2.192 54.333 52.037 0.173 0.000 0.628 159 A CB -0.641 18.451 19.000 0.154 0.000 0.814 159 A HN 0.501 nan 8.150 nan 0.000 0.444 160 S N -0.526 115.196 115.700 0.037 0.000 2.356 160 S HA -0.127 4.348 4.470 0.009 0.000 0.223 160 S C 1.943 176.539 174.600 -0.007 0.000 1.032 160 S CA 1.461 59.670 58.200 0.016 0.000 1.005 160 S CB -0.441 62.761 63.200 0.003 0.000 0.867 160 S HN 0.351 nan 8.310 nan 0.000 0.449 161 V N 2.071 121.952 119.914 -0.054 0.000 2.332 161 V HA -0.223 3.902 4.120 0.009 0.000 0.248 161 V C 2.614 178.657 176.094 -0.086 0.000 1.055 161 V CA 1.759 64.003 62.300 -0.092 0.000 1.038 161 V CB -1.245 30.470 31.823 -0.180 0.000 0.651 161 V HN 0.534 nan 8.190 nan 0.000 0.450 162 A N -0.178 122.563 122.820 -0.132 0.000 1.883 162 A HA -0.250 4.075 4.320 0.009 0.000 0.217 162 A C 2.415 180.045 177.584 0.076 0.000 1.186 162 A CA 2.670 54.650 52.037 -0.096 0.000 0.624 162 A CB -1.115 17.844 19.000 -0.068 0.000 0.822 162 A HN 0.502 nan 8.150 nan 0.000 0.444 163 T N 0.314 114.916 114.554 0.079 0.000 2.708 163 T HA -0.043 4.313 4.350 0.009 0.000 0.266 163 T C 2.211 176.940 174.700 0.049 0.000 1.037 163 T CA 1.729 63.872 62.100 0.071 0.000 1.146 163 T CB -0.488 68.418 68.868 0.062 0.000 0.865 163 T HN 0.611 nan 8.240 nan 0.000 0.435 164 A N 0.441 123.288 122.820 0.044 0.000 1.902 164 A HA -0.083 4.242 4.320 0.009 0.000 0.217 164 A C 2.102 179.717 177.584 0.051 0.000 1.181 164 A CA 1.509 53.567 52.037 0.035 0.000 0.623 164 A CB -1.003 18.012 19.000 0.026 0.000 0.818 164 A HN 0.592 nan 8.150 nan 0.000 0.443 165 Y N 0.541 120.806 120.300 -0.059 0.000 2.181 165 Y HA -0.140 4.415 4.550 0.009 0.000 0.288 165 Y C 1.874 177.744 175.900 -0.051 0.000 1.146 165 Y CA 1.885 59.947 58.100 -0.064 0.000 1.164 165 Y CB -0.254 38.148 38.460 -0.097 0.000 0.982 165 Y HN 0.210 nan 8.280 nan 0.000 0.515 166 L N -1.108 120.093 121.223 -0.037 0.000 2.217 166 L HA -0.155 4.190 4.340 0.009 0.000 0.211 166 L C 2.200 178.995 176.870 -0.124 0.000 1.107 166 L CA 1.462 56.233 54.840 -0.114 0.000 0.783 166 L CB -0.682 41.379 42.059 0.004 0.000 0.919 166 L HN 0.182 nan 8.230 nan 0.000 0.442 167 T N 0.210 114.718 114.554 -0.077 0.000 2.812 167 T HA -0.134 4.221 4.350 0.009 0.000 0.264 167 T C 1.821 176.468 174.700 -0.088 0.000 1.042 167 T CA 0.966 63.028 62.100 -0.064 0.000 1.140 167 T CB -0.146 68.707 68.868 -0.025 0.000 0.870 167 T HN 0.125 nan 8.240 nan 0.000 0.445 168 L N 1.499 122.657 121.223 -0.109 0.000 2.083 168 L HA 0.064 4.409 4.340 0.009 0.000 0.209 168 L C 2.242 179.009 176.870 -0.171 0.000 1.083 168 L CA 1.850 56.618 54.840 -0.119 0.000 0.752 168 L CB -0.514 41.479 42.059 -0.110 0.000 0.899 168 L HN 0.069 nan 8.230 nan 0.000 0.433 169 K N -0.593 119.652 120.400 -0.259 0.000 2.025 169 K HA -0.097 4.228 4.320 0.009 0.000 0.207 169 K C 2.055 178.544 176.600 -0.186 0.000 1.049 169 K CA 1.334 57.461 56.287 -0.266 0.000 0.933 169 K CB -0.315 31.959 32.500 -0.378 0.000 0.714 169 K HN 0.414 nan 8.250 nan 0.000 0.438 170 A N 1.295 124.016 122.820 -0.164 0.000 1.902 170 A HA -0.197 4.128 4.320 0.009 0.000 0.217 170 A C 1.745 179.226 177.584 -0.171 0.000 1.181 170 A CA 2.095 54.044 52.037 -0.146 0.000 0.623 170 A CB -0.681 18.248 19.000 -0.118 0.000 0.818 170 A HN 0.399 nan 8.150 nan 0.000 0.443 171 D N -0.775 119.537 120.400 -0.147 0.000 2.219 171 D HA -0.094 4.551 4.640 0.009 0.000 0.205 171 D C 2.120 178.314 176.300 -0.177 0.000 0.970 171 D CA 1.007 54.911 54.000 -0.160 0.000 0.851 171 D CB -0.254 40.520 40.800 -0.043 0.000 0.943 171 D HN 0.614 nan 8.370 nan 0.000 0.488 172 Q N -0.132 119.583 119.800 -0.142 0.000 2.172 172 Q HA 0.005 4.350 4.340 0.009 0.000 0.200 172 Q C 2.042 177.959 176.000 -0.138 0.000 0.964 172 Q CA 1.083 56.814 55.803 -0.121 0.000 0.855 172 Q CB 0.092 28.765 28.738 -0.109 0.000 0.918 172 Q HN 0.191 nan 8.270 nan 0.000 0.444 173 A N 0.428 123.152 122.820 -0.161 0.000 1.930 173 A HA -0.154 4.171 4.320 0.009 0.000 0.215 173 A C 1.976 179.438 177.584 -0.203 0.000 1.176 173 A CA 0.777 52.722 52.037 -0.153 0.000 0.632 173 A CB -0.153 18.765 19.000 -0.136 0.000 0.819 173 A HN 0.210 nan 8.150 nan 0.000 0.445 174 Q N -0.727 118.871 119.800 -0.337 0.000 2.084 174 Q HA -0.174 4.171 4.340 0.009 0.000 0.202 174 Q C 2.100 177.807 176.000 -0.489 0.000 0.978 174 Q CA 1.464 56.910 55.803 -0.595 0.000 0.844 174 Q CB -0.585 27.409 28.738 -1.242 0.000 0.898 174 Q HN 0.589 nan 8.270 nan 0.000 0.426 175 L N 1.009 122.033 121.223 -0.331 0.000 2.027 175 L HA -0.204 4.141 4.340 0.009 0.000 0.206 175 L C 2.435 179.280 176.870 -0.042 0.000 1.074 175 L CA 1.925 56.714 54.840 -0.087 0.000 0.745 175 L CB -0.601 41.443 42.059 -0.026 0.000 0.898 175 L HN 0.108 nan 8.230 nan 0.000 0.433 176 Q N -0.751 119.007 119.800 -0.070 0.000 2.119 176 Q HA -0.196 4.149 4.340 0.009 0.000 0.201 176 Q C 2.094 178.065 176.000 -0.049 0.000 0.972 176 Q CA 1.947 57.718 55.803 -0.053 0.000 0.847 176 Q CB -0.584 28.119 28.738 -0.059 0.000 0.903 176 Q HN 0.520 nan 8.270 nan 0.000 0.433 177 L N -0.264 120.930 121.223 -0.048 0.000 2.046 177 L HA -0.140 4.205 4.340 0.009 0.000 0.208 177 L C 1.885 178.765 176.870 0.016 0.000 1.077 177 L CA 2.345 57.179 54.840 -0.009 0.000 0.747 177 L CB -0.893 41.180 42.059 0.023 0.000 0.896 177 L HN 0.232 nan 8.230 nan 0.000 0.432 178 T N -0.828 113.772 114.554 0.077 0.000 2.821 178 T HA -0.148 4.207 4.350 0.009 0.000 0.267 178 T C 1.874 176.535 174.700 -0.066 0.000 1.046 178 T CA 1.414 63.566 62.100 0.087 0.000 1.139 178 T CB -0.146 68.894 68.868 0.287 0.000 0.871 178 T HN 0.331 nan 8.240 nan 0.000 0.454 179 K N 0.949 121.325 120.400 -0.041 0.000 2.032 179 K HA -0.127 4.198 4.320 0.009 0.000 0.209 179 K C 2.024 178.556 176.600 -0.113 0.000 1.048 179 K CA 1.562 57.812 56.287 -0.063 0.000 0.927 179 K CB -0.155 32.322 32.500 -0.039 0.000 0.712 179 K HN 0.237 nan 8.250 nan 0.000 0.441 180 D N -0.187 120.137 120.400 -0.126 0.000 2.178 180 D HA -0.090 4.555 4.640 0.009 0.000 0.202 180 D C 1.774 177.916 176.300 -0.264 0.000 0.974 180 D CA 1.208 55.117 54.000 -0.152 0.000 0.841 180 D CB -0.267 40.461 40.800 -0.121 0.000 0.953 180 D HN 0.152 nan 8.370 nan 0.000 0.478 181 T N 1.002 115.316 114.554 -0.400 0.000 2.896 181 T HA -0.054 4.301 4.350 0.009 0.000 0.263 181 T C 1.885 176.071 174.700 -0.857 0.000 1.050 181 T CA 0.178 61.814 62.100 -0.774 0.000 1.140 181 T CB -0.168 68.011 68.868 -1.147 0.000 0.877 181 T HN 0.020 nan 8.240 nan 0.000 0.457 182 L N 1.901 122.830 121.223 -0.491 0.000 1.989 182 L HA 0.075 4.421 4.340 0.009 0.000 0.211 182 L C 2.599 179.377 176.870 -0.154 0.000 1.071 182 L CA 2.189 56.876 54.840 -0.256 0.000 0.749 182 L CB -1.271 40.712 42.059 -0.127 0.000 0.890 182 L HN 0.280 nan 8.230 nan 0.000 0.431 183 G N -2.021 106.696 108.800 -0.138 0.000 2.469 183 G HA2 -0.276 3.689 3.960 0.009 0.000 0.220 183 G HA3 -0.276 3.689 3.960 0.009 0.000 0.220 183 G C 1.434 176.305 174.900 -0.048 0.000 1.136 183 G CA 1.324 46.382 45.100 -0.070 0.000 0.759 183 G HN 0.469 nan 8.290 nan 0.000 0.562 184 T N 0.127 114.607 114.554 -0.123 0.000 2.812 184 T HA -0.064 4.291 4.350 0.009 0.000 0.264 184 T C 2.114 176.869 174.700 0.093 0.000 1.042 184 T CA 1.030 63.093 62.100 -0.062 0.000 1.140 184 T CB -0.265 68.494 68.868 -0.182 0.000 0.870 184 T HN 0.285 nan 8.240 nan 0.000 0.445 185 Y N 1.645 121.920 120.300 -0.043 0.000 2.200 185 Y HA -0.045 4.510 4.550 0.009 0.000 0.290 185 Y C 2.694 178.636 175.900 0.070 0.000 1.137 185 Y CA 0.339 58.441 58.100 0.003 0.000 1.163 185 Y CB -1.121 37.300 38.460 -0.065 0.000 0.988 185 Y HN 0.191 nan 8.280 nan 0.000 0.518 186 Q N 1.036 120.950 119.800 0.190 0.000 2.050 186 Q HA -0.193 4.152 4.340 0.009 0.000 0.202 186 Q C 2.298 178.419 176.000 0.202 0.000 0.980 186 Q CA 2.184 58.081 55.803 0.157 0.000 0.840 186 Q CB -0.271 28.510 28.738 0.072 0.000 0.898 186 Q HN 0.380 nan 8.270 nan 0.000 0.424 187 K N -0.752 119.737 120.400 0.148 0.000 2.032 187 K HA -0.149 4.176 4.320 0.009 0.000 0.209 187 K C 2.286 178.983 176.600 0.162 0.000 1.048 187 K CA 1.487 57.853 56.287 0.131 0.000 0.927 187 K CB -0.499 32.058 32.500 0.094 0.000 0.712 187 K HN 0.240 nan 8.250 nan 0.000 0.441 188 S N -0.191 115.632 115.700 0.205 0.000 2.382 188 S HA -0.173 4.302 4.470 0.009 0.000 0.228 188 S C 1.699 176.436 174.600 0.227 0.000 1.027 188 S CA 1.195 59.530 58.200 0.225 0.000 0.991 188 S CB -0.430 62.938 63.200 0.280 0.000 0.823 188 S HN 0.457 nan 8.310 nan 0.000 0.469 189 F N 2.325 122.335 119.950 0.099 0.000 2.186 189 F HA -0.058 4.474 4.527 0.009 0.000 0.299 189 F C 1.817 177.644 175.800 0.044 0.000 1.090 189 F CA 1.809 59.838 58.000 0.048 0.000 1.307 189 F CB -0.411 38.601 39.000 0.020 0.000 1.019 189 F HN 0.203 nan 8.300 nan 0.000 0.489 190 D N 0.520 120.991 120.400 0.119 0.000 2.144 190 D HA -0.159 4.486 4.640 0.009 0.000 0.199 190 D C 2.425 178.709 176.300 -0.026 0.000 0.984 190 D CA 1.278 55.298 54.000 0.034 0.000 0.834 190 D CB -0.490 40.371 40.800 0.102 0.000 0.955 190 D HN 0.340 nan 8.370 nan 0.000 0.465 191 L N 0.510 121.743 121.223 0.017 0.000 2.093 191 L HA -0.125 4.220 4.340 0.009 0.000 0.208 191 L C 2.409 179.285 176.870 0.010 0.000 1.085 191 L CA 1.087 55.945 54.840 0.030 0.000 0.755 191 L CB -0.424 41.682 42.059 0.077 0.000 0.904 191 L HN 0.024 nan 8.230 nan 0.000 0.435 192 T N -1.490 113.044 114.554 -0.034 0.000 2.737 192 T HA -0.248 4.107 4.350 0.009 0.000 0.265 192 T C 1.711 176.313 174.700 -0.164 0.000 1.038 192 T CA 1.315 63.379 62.100 -0.061 0.000 1.144 192 T CB -0.153 68.620 68.868 -0.160 0.000 0.866 192 T HN 0.190 nan 8.240 nan 0.000 0.434 193 Q N 1.745 121.321 119.800 -0.375 0.000 2.014 193 Q HA -0.139 4.207 4.340 0.009 0.000 0.207 193 Q C 2.312 178.290 176.000 -0.038 0.000 0.993 193 Q CA 1.878 57.516 55.803 -0.276 0.000 0.850 193 Q CB -0.371 28.154 28.738 -0.356 0.000 0.916 193 Q HN 0.427 nan 8.270 nan 0.000 0.417 194 R N -0.661 119.815 120.500 -0.040 0.000 2.119 194 R HA -0.184 4.161 4.340 0.009 0.000 0.246 194 R C 2.441 178.747 176.300 0.010 0.000 1.146 194 R CA 1.772 57.871 56.100 -0.001 0.000 0.962 194 R CB -0.658 29.642 30.300 -0.001 0.000 0.863 194 R HN 0.374 nan 8.270 nan 0.000 0.442 195 S N -0.745 114.967 115.700 0.019 0.000 2.387 195 S HA -0.170 4.306 4.470 0.009 0.000 0.226 195 S C 1.718 176.340 174.600 0.038 0.000 1.026 195 S CA 0.938 59.151 58.200 0.022 0.000 0.972 195 S CB -0.399 62.822 63.200 0.036 0.000 0.814 195 S HN 0.564 nan 8.310 nan 0.000 0.477 196 Y N 2.564 122.828 120.300 -0.060 0.000 2.128 196 Y HA -0.167 4.388 4.550 0.009 0.000 0.284 196 Y C 1.820 177.693 175.900 -0.046 0.000 1.154 196 Y CA 2.358 60.423 58.100 -0.058 0.000 1.149 196 Y CB -0.731 37.675 38.460 -0.091 0.000 0.976 196 Y HN 0.271 nan 8.280 nan 0.000 0.505 197 D N -0.325 120.043 120.400 -0.053 0.000 2.133 197 D HA -0.202 4.443 4.640 0.009 0.000 0.195 197 D C 2.119 178.325 176.300 -0.156 0.000 0.997 197 D CA 1.683 55.608 54.000 -0.125 0.000 0.840 197 D CB -0.752 40.047 40.800 -0.002 0.000 0.947 197 D HN 0.357 nan 8.370 nan 0.000 0.452 198 V N -0.420 119.432 119.914 -0.103 0.000 3.573 198 V HA 0.175 4.300 4.120 0.009 0.000 0.270 198 V C 1.372 177.400 176.094 -0.109 0.000 1.221 198 V CA 1.218 63.466 62.300 -0.087 0.000 1.163 198 V CB -0.385 31.407 31.823 -0.052 0.000 0.847 198 V HN 0.464 nan 8.190 nan 0.000 0.468 199 G N -0.915 107.786 108.800 -0.166 0.000 2.157 199 G HA2 -0.257 3.708 3.960 0.009 0.000 0.248 199 G HA3 -0.257 3.708 3.960 0.009 0.000 0.248 199 G C 0.587 175.428 174.900 -0.098 0.000 0.979 199 G CA 0.562 45.564 45.100 -0.163 0.000 0.650 199 G HN 0.438 nan 8.290 nan 0.000 0.529 200 V N 0.722 120.594 119.914 -0.070 0.000 2.326 200 V HA 0.471 4.596 4.120 0.009 0.000 0.238 200 V C 2.202 178.290 176.094 -0.010 0.000 1.038 200 V CA 1.807 64.079 62.300 -0.046 0.000 1.032 200 V CB -0.667 31.123 31.823 -0.054 0.000 0.675 200 V HN 1.179 nan 8.190 nan 0.000 0.467 201 A N 1.314 124.156 122.820 0.036 0.000 2.425 201 A HA 0.461 4.786 4.320 0.009 0.000 0.249 201 A C 0.710 178.402 177.584 0.181 0.000 1.084 201 A CA 0.424 52.542 52.037 0.134 0.000 0.781 201 A CB 0.093 19.209 19.000 0.193 0.000 1.019 201 A HN 0.596 nan 8.150 nan 0.000 0.490 202 S N 1.548 117.356 115.700 0.180 0.000 2.655 202 S HA 0.523 4.998 4.470 0.009 0.000 0.265 202 S C 1.286 176.033 174.600 0.244 0.000 1.240 202 S CA -0.101 58.211 58.200 0.186 0.000 0.986 202 S CB 1.072 64.342 63.200 0.117 0.000 0.985 202 S HN 1.568 nan 8.310 nan 0.000 0.562 203 A N 0.225 123.183 122.820 0.231 0.000 1.930 203 A HA 0.032 4.357 4.320 0.009 0.000 0.217 203 A C 2.047 179.600 177.584 -0.051 0.000 1.175 203 A CA 1.331 53.417 52.037 0.082 0.000 0.627 203 A CB -1.053 18.025 19.000 0.130 0.000 0.815 203 A HN 0.864 nan 8.150 nan 0.000 0.443 204 L N 0.153 121.372 121.223 -0.007 0.000 1.994 204 L HA -0.187 4.159 4.340 0.009 0.000 0.208 204 L C 1.776 178.578 176.870 -0.113 0.000 1.071 204 L CA 2.482 57.300 54.840 -0.037 0.000 0.745 204 L CB -0.575 41.487 42.059 0.006 0.000 0.892 204 L HN 0.334 nan 8.230 nan 0.000 0.431 205 D N -0.544 119.788 120.400 -0.113 0.000 2.133 205 D HA -0.242 4.403 4.640 0.009 0.000 0.195 205 D C 2.165 178.142 176.300 -0.537 0.000 0.997 205 D CA 1.658 55.463 54.000 -0.325 0.000 0.840 205 D CB -0.315 40.436 40.800 -0.082 0.000 0.947 205 D HN 0.299 nan 8.370 nan 0.000 0.452 206 L N 1.024 122.045 121.223 -0.336 0.000 2.017 206 L HA -0.119 4.227 4.340 0.009 0.000 0.208 206 L C 2.176 178.940 176.870 -0.176 0.000 1.073 206 L CA 1.594 56.224 54.840 -0.349 0.000 0.745 206 L CB -0.159 41.614 42.059 -0.477 0.000 0.894 206 L HN -0.118 nan 8.230 nan 0.000 0.432 207 R N -0.657 119.746 120.500 -0.161 0.000 2.115 207 R HA -0.112 4.233 4.340 0.009 0.000 0.230 207 R C 2.137 178.381 176.300 -0.093 0.000 1.111 207 R CA 1.285 57.333 56.100 -0.086 0.000 0.976 207 R CB -0.690 29.562 30.300 -0.079 0.000 0.870 207 R HN 0.585 nan 8.270 nan 0.000 0.445 208 Q N 0.437 120.139 119.800 -0.164 0.000 2.061 208 Q HA -0.078 4.267 4.340 0.009 0.000 0.204 208 Q C 2.156 178.075 176.000 -0.134 0.000 0.984 208 Q CA 1.836 57.555 55.803 -0.141 0.000 0.846 208 Q CB -0.205 28.442 28.738 -0.151 0.000 0.902 208 Q HN 0.370 nan 8.270 nan 0.000 0.421 209 A N 0.633 123.267 122.820 -0.310 0.000 2.015 209 A HA -0.246 4.079 4.320 0.009 0.000 0.219 209 A C 1.933 179.589 177.584 0.120 0.000 1.163 209 A CA 1.477 53.489 52.037 -0.042 0.000 0.646 209 A CB -0.448 18.502 19.000 -0.084 0.000 0.806 209 A HN 0.406 nan 8.150 nan 0.000 0.448 210 Q N -0.838 119.013 119.800 0.085 0.000 2.123 210 Q HA -0.128 4.217 4.340 0.009 0.000 0.199 210 Q C 1.930 177.834 176.000 -0.161 0.000 0.966 210 Q CA 1.818 57.535 55.803 -0.143 0.000 0.845 210 Q CB -0.227 28.486 28.738 -0.042 0.000 0.907 210 Q HN 0.561 nan 8.270 nan 0.000 0.439 211 T N 0.520 115.017 114.554 -0.095 0.000 2.759 211 T HA -0.150 4.206 4.350 0.009 0.000 0.269 211 T C 1.708 176.347 174.700 -0.101 0.000 1.042 211 T CA 1.233 63.285 62.100 -0.081 0.000 1.140 211 T CB -0.321 68.516 68.868 -0.051 0.000 0.864 211 T HN 0.471 nan 8.240 nan 0.000 0.455 212 A N 0.712 123.438 122.820 -0.157 0.000 1.930 212 A HA -0.020 4.306 4.320 0.009 0.000 0.217 212 A C 2.551 180.012 177.584 -0.205 0.000 1.175 212 A CA 1.209 53.050 52.037 -0.326 0.000 0.627 212 A CB -0.809 17.820 19.000 -0.617 0.000 0.815 212 A HN 0.373 nan 8.150 nan 0.000 0.443 213 V N 0.379 120.208 119.914 -0.141 0.000 2.323 213 V HA -0.170 3.955 4.120 0.009 0.000 0.244 213 V C 2.489 178.548 176.094 -0.058 0.000 1.041 213 V CA 1.981 64.238 62.300 -0.072 0.000 1.025 213 V CB -0.686 30.980 31.823 -0.261 0.000 0.656 213 V HN 0.531 nan 8.190 nan 0.000 0.451 214 E N 0.790 120.932 120.200 -0.098 0.000 2.106 214 E HA -0.112 4.243 4.350 0.009 0.000 0.192 214 E C 2.335 178.926 176.600 -0.015 0.000 0.984 214 E CA 1.346 57.706 56.400 -0.066 0.000 0.806 214 E CB -0.739 28.913 29.700 -0.080 0.000 0.750 214 E HN 0.596 nan 8.360 nan 0.000 0.458 215 G N 1.656 110.459 108.800 0.006 0.000 2.421 215 G HA2 -0.231 3.734 3.960 0.009 0.000 0.216 215 G HA3 -0.231 3.734 3.960 0.009 0.000 0.216 215 G C 1.787 176.757 174.900 0.116 0.000 1.171 215 G CA 1.453 46.587 45.100 0.057 0.000 0.775 215 G HN 0.404 nan 8.290 nan 0.000 0.543 216 A N 0.318 123.229 122.820 0.151 0.000 1.933 216 A HA 0.002 4.327 4.320 0.009 0.000 0.218 216 A C 2.336 179.969 177.584 0.081 0.000 1.175 216 A CA 1.787 53.913 52.037 0.149 0.000 0.628 216 A CB -0.422 18.639 19.000 0.101 0.000 0.814 216 A HN 0.354 nan 8.150 nan 0.000 0.444 217 R N -0.593 119.932 120.500 0.041 0.000 2.075 217 R HA -0.074 4.271 4.340 0.009 0.000 0.232 217 R C 2.335 178.643 176.300 0.013 0.000 1.126 217 R CA 1.249 57.356 56.100 0.012 0.000 0.963 217 R CB -0.325 29.966 30.300 -0.016 0.000 0.858 217 R HN 0.473 nan 8.270 nan 0.000 0.435 218 A N -0.208 122.620 122.820 0.013 0.000 1.930 218 A HA -0.109 4.216 4.320 0.009 0.000 0.217 218 A C 2.089 179.664 177.584 -0.014 0.000 1.175 218 A CA 1.870 53.904 52.037 -0.004 0.000 0.627 218 A CB -0.694 18.301 19.000 -0.008 0.000 0.815 218 A HN 0.382 nan 8.150 nan 0.000 0.443 219 T N 0.127 114.696 114.554 0.024 0.000 2.833 219 T HA -0.120 4.235 4.350 0.009 0.000 0.269 219 T C 1.777 176.492 174.700 0.025 0.000 1.054 219 T CA 1.424 63.524 62.100 0.001 0.000 1.135 219 T CB -0.305 68.672 68.868 0.183 0.000 0.869 219 T HN 0.275 nan 8.240 nan 0.000 0.466 220 L N 1.425 122.697 121.223 0.083 0.000 2.046 220 L HA 0.080 4.425 4.340 0.009 0.000 0.208 220 L C 2.625 179.530 176.870 0.059 0.000 1.077 220 L CA 1.749 56.649 54.840 0.100 0.000 0.747 220 L CB -1.002 41.092 42.059 0.059 0.000 0.896 220 L HN 0.231 nan 8.230 nan 0.000 0.432 221 A N -1.215 121.613 122.820 0.013 0.000 1.933 221 A HA -0.276 4.049 4.320 0.009 0.000 0.218 221 A C 2.290 179.859 177.584 -0.025 0.000 1.175 221 A CA 1.736 53.771 52.037 -0.004 0.000 0.628 221 A CB -0.657 18.334 19.000 -0.015 0.000 0.814 221 A HN 0.658 nan 8.150 nan 0.000 0.444 222 Q N -1.356 118.392 119.800 -0.086 0.000 2.020 222 Q HA -0.210 4.135 4.340 0.009 0.000 0.202 222 Q C 1.854 177.784 176.000 -0.118 0.000 0.982 222 Q CA 2.010 57.715 55.803 -0.163 0.000 0.838 222 Q CB -0.327 28.219 28.738 -0.320 0.000 0.899 222 Q HN 0.786 nan 8.270 nan 0.000 0.423 223 Y N 0.153 120.456 120.300 0.005 0.000 2.373 223 Y HA -0.121 4.434 4.550 0.009 0.000 0.293 223 Y C 2.555 178.451 175.900 -0.006 0.000 1.129 223 Y CA 1.053 59.151 58.100 -0.002 0.000 1.226 223 Y CB 0.051 38.513 38.460 0.003 0.000 1.000 223 Y HN 0.205 nan 8.280 nan 0.000 0.549 224 T N 0.018 114.653 114.554 0.135 0.000 2.720 224 T HA -0.243 4.112 4.350 0.009 0.000 0.268 224 T C 1.890 176.619 174.700 0.048 0.000 1.037 224 T CA 1.603 63.745 62.100 0.071 0.000 1.144 224 T CB -0.231 68.664 68.868 0.044 0.000 0.864 224 T HN 0.325 nan 8.240 nan 0.000 0.444 225 R N 0.613 121.134 120.500 0.035 0.000 2.062 225 R HA 0.050 4.395 4.340 0.009 0.000 0.229 225 R C 2.414 178.731 176.300 0.030 0.000 1.128 225 R CA 0.987 57.099 56.100 0.019 0.000 0.960 225 R CB -0.389 29.911 30.300 0.000 0.000 0.855 225 R HN 0.349 nan 8.270 nan 0.000 0.432 226 L N 0.469 121.722 121.223 0.051 0.000 2.079 226 L HA -0.174 4.171 4.340 0.009 0.000 0.210 226 L C 2.490 179.393 176.870 0.055 0.000 1.081 226 L CA 1.040 55.919 54.840 0.066 0.000 0.752 226 L CB -0.506 41.631 42.059 0.129 0.000 0.896 226 L HN 0.112 nan 8.230 nan 0.000 0.433 227 V N 0.304 120.253 119.914 0.059 0.000 2.255 227 V HA -0.323 3.803 4.120 0.009 0.000 0.247 227 V C 2.814 178.916 176.094 0.012 0.000 1.051 227 V CA 1.978 64.293 62.300 0.024 0.000 1.018 227 V CB -0.851 30.982 31.823 0.017 0.000 0.641 227 V HN 0.496 nan 8.190 nan 0.000 0.445 228 A N -0.948 121.882 122.820 0.016 0.000 1.883 228 A HA -0.313 4.012 4.320 0.009 0.000 0.217 228 A C 2.142 179.732 177.584 0.008 0.000 1.186 228 A CA 2.121 54.164 52.037 0.010 0.000 0.624 228 A CB -0.565 18.441 19.000 0.010 0.000 0.822 228 A HN 0.651 nan 8.150 nan 0.000 0.444 229 Q N -0.676 119.131 119.800 0.011 0.000 2.226 229 Q HA -0.162 4.183 4.340 0.009 0.000 0.204 229 Q C 1.234 177.239 176.000 0.008 0.000 0.975 229 Q CA 1.261 57.070 55.803 0.010 0.000 0.866 229 Q CB -0.166 28.578 28.738 0.011 0.000 0.915 229 Q HN 0.605 nan 8.270 nan 0.000 0.440 230 D N 0.501 120.906 120.400 0.008 0.000 2.183 230 D HA -0.123 4.522 4.640 0.009 0.000 0.203 230 D C 1.797 178.097 176.300 0.001 0.000 0.969 230 D CA 0.926 54.927 54.000 0.002 0.000 0.842 230 D CB 0.012 40.807 40.800 -0.008 0.000 0.957 230 D HN 0.312 nan 8.370 nan 0.000 0.484 231 Q N 0.339 120.140 119.800 0.001 0.000 2.050 231 Q HA -0.106 4.239 4.340 0.009 0.000 0.202 231 Q C 1.868 177.872 176.000 0.006 0.000 0.980 231 Q CA 0.818 56.623 55.803 0.004 0.000 0.840 231 Q CB -0.045 28.695 28.738 0.003 0.000 0.898 231 Q HN 0.224 nan 8.270 nan 0.000 0.424 232 N N 0.838 119.541 118.700 0.005 0.000 2.104 232 N HA -0.161 4.584 4.740 0.009 0.000 0.190 232 N C 1.645 177.157 175.510 0.005 0.000 1.024 232 N CA 1.474 54.527 53.050 0.005 0.000 0.853 232 N CB -0.395 38.095 38.487 0.005 0.000 1.008 232 N HN 0.248 nan 8.380 nan 0.000 0.424 233 A N 0.752 123.575 122.820 0.005 0.000 1.969 233 A HA -0.059 4.266 4.320 0.009 0.000 0.218 233 A C 2.213 179.800 177.584 0.005 0.000 1.169 233 A CA 0.828 52.868 52.037 0.005 0.000 0.635 233 A CB -0.545 18.459 19.000 0.007 0.000 0.810 233 A HN 0.223 nan 8.150 nan 0.000 0.445 234 L N -0.143 121.084 121.223 0.008 0.000 2.056 234 L HA -0.063 4.282 4.340 0.009 0.000 0.207 234 L C 2.368 179.239 176.870 0.002 0.000 1.078 234 L CA 1.750 56.596 54.840 0.010 0.000 0.749 234 L CB -0.602 41.474 42.059 0.028 0.000 0.901 234 L HN 0.138 nan 8.230 nan 0.000 0.433 235 V N -0.221 119.695 119.914 0.003 0.000 2.332 235 V HA -0.294 3.831 4.120 0.009 0.000 0.248 235 V C 2.542 178.633 176.094 -0.004 0.000 1.055 235 V CA 1.840 64.139 62.300 -0.001 0.000 1.038 235 V CB -0.769 31.055 31.823 0.002 0.000 0.651 235 V HN 0.545 nan 8.190 nan 0.000 0.450 236 L N -0.278 120.944 121.223 -0.002 0.000 2.017 236 L HA -0.142 4.203 4.340 0.009 0.000 0.208 236 L C 2.187 179.053 176.870 -0.007 0.000 1.073 236 L CA 1.921 56.759 54.840 -0.003 0.000 0.745 236 L CB -0.538 41.521 42.059 0.000 0.000 0.894 236 L HN 0.212 nan 8.230 nan 0.000 0.432 237 L N -1.145 120.072 121.223 -0.011 0.000 2.131 237 L HA -0.207 4.138 4.340 0.009 0.000 0.210 237 L C 2.412 179.264 176.870 -0.031 0.000 1.092 237 L CA 1.009 55.837 54.840 -0.020 0.000 0.759 237 L CB -0.486 41.559 42.059 -0.024 0.000 0.903 237 L HN 0.335 nan 8.230 nan 0.000 0.435 238 L N -0.720 120.485 121.223 -0.030 0.000 2.179 238 L HA 0.044 4.390 4.340 0.009 0.000 0.208 238 L C 1.724 178.579 176.870 -0.025 0.000 1.096 238 L CA 0.820 55.638 54.840 -0.037 0.000 0.779 238 L CB -0.670 41.369 42.059 -0.033 0.000 0.922 238 L HN 0.471 nan 8.230 nan 0.000 0.443 239 G N 0.229 109.019 108.800 -0.015 0.000 2.143 239 G HA2 -0.286 3.679 3.960 0.009 0.000 0.249 239 G HA3 -0.286 3.679 3.960 0.009 0.000 0.249 239 G C 0.276 175.173 174.900 -0.006 0.000 0.981 239 G CA 0.360 45.455 45.100 -0.008 0.000 0.665 239 G HN 0.581 nan 8.290 nan 0.000 0.528 240 S N -2.320 113.376 115.700 -0.008 0.000 2.694 240 S HA 0.769 5.244 4.470 0.009 0.000 0.273 240 S C 0.354 174.951 174.600 -0.005 0.000 1.180 240 S CA 0.332 58.529 58.200 -0.005 0.000 0.864 240 S CB 0.851 64.048 63.200 -0.005 0.000 1.198 240 S HN 1.777 nan 8.310 nan 0.000 0.499 241 G N -0.161 108.638 108.800 -0.003 0.000 2.606 241 G HA2 0.540 4.506 3.960 0.009 0.000 0.252 241 G HA3 0.540 4.506 3.960 0.009 0.000 0.252 241 G C -0.255 174.644 174.900 -0.002 0.000 1.206 241 G CA -0.987 44.113 45.100 -0.001 0.000 0.861 241 G HN 0.744 nan 8.290 nan 0.000 0.561 242 I N 2.034 122.605 120.570 0.002 0.000 2.587 242 I HA 0.066 4.241 4.170 0.009 0.000 0.284 242 I C -1.528 174.592 176.117 0.004 0.000 1.134 242 I CA -1.122 60.181 61.300 0.005 0.000 1.410 242 I CB 0.831 38.840 38.000 0.014 0.000 1.392 242 I HN 0.253 nan 8.210 nan 0.000 0.545 243 P HA 0.060 nan 4.420 nan 0.000 0.269 243 P C 0.230 177.533 177.300 0.004 0.000 1.215 243 P CA -0.162 62.938 63.100 0.001 0.000 0.780 243 P CB 0.887 32.586 31.700 -0.003 0.000 0.898 244 A N 2.412 125.234 122.820 0.004 0.000 1.903 244 A HA -0.052 4.273 4.320 0.009 0.000 0.213 244 A C 0.962 178.549 177.584 0.006 0.000 1.185 244 A CA 0.887 52.927 52.037 0.005 0.000 0.628 244 A CB -0.615 18.388 19.000 0.004 0.000 0.830 244 A HN 0.547 nan 8.150 nan 0.000 0.446 245 N N 1.149 119.851 118.700 0.004 0.000 3.303 245 N HA 0.281 5.026 4.740 0.009 0.000 0.304 245 N C -0.966 174.547 175.510 0.005 0.000 1.302 245 N CA 0.184 53.237 53.050 0.004 0.000 1.213 245 N CB 0.077 38.566 38.487 0.003 0.000 1.481 245 N HN 0.392 nan 8.380 nan 0.000 0.546 246 L N 1.383 122.611 121.223 0.008 0.000 2.305 246 L HA 0.351 4.696 4.340 0.009 0.000 0.281 246 L C -1.625 175.252 176.870 0.011 0.000 1.085 246 L CA -1.624 53.222 54.840 0.009 0.000 0.813 246 L CB 0.448 42.518 42.059 0.018 0.000 1.157 246 L HN -0.003 nan 8.230 nan 0.000 0.436 247 P HA 0.008 nan 4.420 nan 0.000 0.269 247 P C -0.793 176.518 177.300 0.019 0.000 1.209 247 P CA -0.502 62.604 63.100 0.010 0.000 0.776 247 P CB 0.395 32.099 31.700 0.006 0.000 0.876 248 Q N 1.317 121.127 119.800 0.017 0.000 2.308 248 Q HA 0.232 4.578 4.340 0.009 0.000 0.313 248 Q C 0.360 176.381 176.000 0.034 0.000 1.075 248 Q CA 0.648 56.464 55.803 0.022 0.000 0.995 248 Q CB -0.207 28.539 28.738 0.013 0.000 1.107 248 Q HN 0.639 nan 8.270 nan 0.000 0.380 249 G N 3.408 112.240 108.800 0.054 0.000 2.522 249 G HA2 0.537 4.502 3.960 0.009 0.000 0.304 249 G HA3 0.537 4.502 3.960 0.009 0.000 0.304 249 G C -0.845 174.091 174.900 0.060 0.000 1.210 249 G CA -0.844 44.309 45.100 0.089 0.000 0.960 249 G HN 0.653 nan 8.290 nan 0.000 0.497 250 L N -0.252 121.015 121.223 0.073 0.000 2.387 250 L HA 0.615 4.960 4.340 0.009 0.000 0.266 250 L C 1.103 177.983 176.870 0.015 0.000 1.059 250 L CA -0.861 54.001 54.840 0.036 0.000 0.801 250 L CB 1.359 43.438 42.059 0.032 0.000 1.223 250 L HN 0.622 nan 8.230 nan 0.000 0.456 251 G N -0.062 108.734 108.800 -0.008 0.000 2.462 251 G HA2 0.455 4.420 3.960 0.009 0.000 0.319 251 G HA3 0.455 4.420 3.960 0.009 0.000 0.319 251 G C 0.606 175.485 174.900 -0.035 0.000 1.171 251 G CA -0.695 44.387 45.100 -0.030 0.000 0.920 251 G HN 0.619 nan 8.290 nan 0.000 0.499 252 L N 0.298 121.488 121.223 -0.053 0.000 2.353 252 L HA -0.018 4.327 4.340 0.009 0.000 0.220 252 L C 1.992 178.834 176.870 -0.047 0.000 1.133 252 L CA 1.021 55.827 54.840 -0.057 0.000 0.798 252 L CB -0.111 41.903 42.059 -0.075 0.000 0.922 252 L HN 0.686 nan 8.230 nan 0.000 0.445 253 D N -1.233 119.144 120.400 -0.039 0.000 2.339 253 D HA -0.049 4.597 4.640 0.009 0.000 0.217 253 D C 0.597 176.881 176.300 -0.027 0.000 1.050 253 D CA 0.059 54.041 54.000 -0.031 0.000 0.856 253 D CB 0.140 40.924 40.800 -0.027 0.000 0.922 253 D HN 0.360 nan 8.370 nan 0.000 0.518 254 Q N 0.323 120.107 119.800 -0.027 0.000 2.241 254 Q HA 0.361 4.706 4.340 0.009 0.000 0.262 254 Q C -0.110 175.871 176.000 -0.032 0.000 1.014 254 Q CA -0.753 55.035 55.803 -0.025 0.000 0.885 254 Q CB 1.446 30.173 28.738 -0.019 0.000 1.311 254 Q HN 0.110 nan 8.270 nan 0.000 0.461 255 T N -0.716 113.817 114.554 -0.036 0.000 2.743 255 T HA 0.238 4.594 4.350 0.009 0.000 0.290 255 T C 0.727 175.388 174.700 -0.064 0.000 0.908 255 T CA -0.215 61.855 62.100 -0.051 0.000 1.092 255 T CB -0.131 68.707 68.868 -0.051 0.000 0.882 255 T HN 0.495 nan 8.240 nan 0.000 0.531 256 L N 2.716 123.896 121.223 -0.073 0.000 2.375 256 L HA 0.341 4.686 4.340 0.009 0.000 0.215 256 L C 0.625 177.398 176.870 -0.163 0.000 1.108 256 L CA 0.443 55.242 54.840 -0.067 0.000 0.830 256 L CB -0.181 41.866 42.059 -0.020 0.000 0.959 256 L HN 0.554 nan 8.230 nan 0.000 0.457 257 L N -1.333 119.736 121.223 -0.257 0.000 2.354 257 L HA 0.447 4.792 4.340 0.009 0.000 0.264 257 L C -0.333 176.306 176.870 -0.385 0.000 1.008 257 L CA -0.662 53.854 54.840 -0.541 0.000 0.819 257 L CB 2.058 43.710 42.059 -0.678 0.000 1.339 257 L HN -0.208 nan 8.230 nan 0.000 0.420 258 T N -0.242 114.041 114.554 -0.452 0.000 2.889 258 T HA 0.183 4.538 4.350 0.009 0.000 0.291 258 T C -0.192 174.479 174.700 -0.049 0.000 0.995 258 T CA -0.499 61.495 62.100 -0.177 0.000 1.092 258 T CB 1.399 70.204 68.868 -0.105 0.000 0.954 258 T HN 0.499 nan 8.240 nan 0.000 0.506 259 E N 1.556 121.753 120.200 -0.005 0.000 2.344 259 E HA 0.326 4.681 4.350 0.009 0.000 0.270 259 E C -1.000 175.646 176.600 0.078 0.000 1.021 259 E CA -0.334 56.093 56.400 0.045 0.000 0.887 259 E CB 0.610 30.323 29.700 0.023 0.000 0.997 259 E HN 0.316 nan 8.360 nan 0.000 0.429 260 V N 7.075 127.054 119.914 0.107 0.000 2.459 260 V HA 0.415 4.540 4.120 0.009 0.000 0.295 260 V C -2.132 173.998 176.094 0.059 0.000 1.029 260 V CA -2.014 60.345 62.300 0.099 0.000 0.874 260 V CB 1.867 33.765 31.823 0.125 0.000 0.985 260 V HN 0.757 nan 8.190 nan 0.000 0.438 261 P HA 0.234 nan 4.420 nan 0.000 0.275 261 P C 0.251 177.566 177.300 0.024 0.000 1.227 261 P CA -0.193 62.929 63.100 0.037 0.000 0.781 261 P CB 1.627 33.352 31.700 0.041 0.000 0.906 262 A N 3.171 125.997 122.820 0.010 0.000 1.930 262 A HA 0.254 4.579 4.320 0.009 0.000 0.217 262 A C 1.336 178.967 177.584 0.077 0.000 1.175 262 A CA 1.634 53.655 52.037 -0.026 0.000 0.627 262 A CB -1.480 17.466 19.000 -0.090 0.000 0.815 262 A HN 0.881 nan 8.150 nan 0.000 0.443 263 G N -1.537 107.324 108.800 0.101 0.000 2.562 263 G HA2 -0.193 3.772 3.960 0.009 0.000 0.250 263 G HA3 -0.193 3.772 3.960 0.009 0.000 0.250 263 G C -0.220 174.790 174.900 0.184 0.000 1.269 263 G CA 0.051 45.223 45.100 0.119 0.000 0.919 263 G HN 0.837 nan 8.290 nan 0.000 0.574 264 L N 1.130 122.429 121.223 0.126 0.000 2.334 264 L HA 0.451 4.796 4.340 0.009 0.000 0.272 264 L C -1.268 175.594 176.870 -0.014 0.000 1.020 264 L CA -1.916 52.947 54.840 0.038 0.000 0.812 264 L CB 2.139 44.196 42.059 -0.004 0.000 1.264 264 L HN 0.347 nan 8.230 nan 0.000 0.439 265 P HA -0.196 nan 4.420 nan 0.000 0.216 265 P C 1.479 178.756 177.300 -0.038 0.000 1.153 265 P CA 1.505 64.445 63.100 -0.266 0.000 0.858 265 P CB 0.107 31.619 31.700 -0.314 0.000 0.789 266 S N -1.439 114.236 115.700 -0.042 0.000 2.469 266 S HA -0.179 4.297 4.470 0.009 0.000 0.238 266 S C 1.675 176.285 174.600 0.016 0.000 0.998 266 S CA 1.231 59.426 58.200 -0.009 0.000 0.957 266 S CB -1.180 62.011 63.200 -0.016 0.000 0.764 266 S HN 0.104 nan 8.310 nan 0.000 0.514 267 D N 2.014 122.431 120.400 0.029 0.000 2.144 267 D HA -0.010 4.635 4.640 0.009 0.000 0.199 267 D C 1.860 178.186 176.300 0.043 0.000 0.984 267 D CA 0.895 54.919 54.000 0.041 0.000 0.834 267 D CB -0.326 40.508 40.800 0.057 0.000 0.955 267 D HN 0.413 nan 8.370 nan 0.000 0.465 268 L N 0.389 121.644 121.223 0.054 0.000 2.079 268 L HA -0.170 4.176 4.340 0.009 0.000 0.210 268 L C 2.472 179.363 176.870 0.036 0.000 1.081 268 L CA 0.617 55.485 54.840 0.047 0.000 0.752 268 L CB -0.352 41.747 42.059 0.067 0.000 0.896 268 L HN 0.051 nan 8.230 nan 0.000 0.433 269 L N -0.894 120.353 121.223 0.039 0.000 2.362 269 L HA -0.170 4.176 4.340 0.009 0.000 0.219 269 L C 2.305 179.212 176.870 0.063 0.000 1.134 269 L CA 0.802 55.679 54.840 0.061 0.000 0.807 269 L CB -0.272 41.829 42.059 0.071 0.000 0.927 269 L HN 0.405 nan 8.230 nan 0.000 0.447 270 Q N -1.275 118.550 119.800 0.042 0.000 2.316 270 Q HA 0.137 4.482 4.340 0.009 0.000 0.235 270 Q C 1.822 177.836 176.000 0.025 0.000 0.863 270 Q CA 0.150 55.972 55.803 0.033 0.000 0.939 270 Q CB 0.920 29.677 28.738 0.030 0.000 1.108 270 Q HN 0.413 nan 8.270 nan 0.000 0.522 271 R N 0.324 120.837 120.500 0.021 0.000 2.191 271 R HA 0.188 4.533 4.340 0.009 0.000 0.196 271 R C 0.910 177.205 176.300 -0.009 0.000 0.991 271 R CA -0.055 56.052 56.100 0.012 0.000 1.075 271 R CB 0.332 30.641 30.300 0.015 0.000 1.040 271 R HN -0.030 nan 8.270 nan 0.000 0.526 272 R N 3.001 123.496 120.500 -0.008 0.000 2.296 272 R HA 0.105 4.450 4.340 0.009 0.000 0.323 272 R C -1.811 174.469 176.300 -0.033 0.000 1.067 272 R CA -1.493 54.592 56.100 -0.026 0.000 0.946 272 R CB 0.861 31.152 30.300 -0.015 0.000 0.991 272 R HN -0.158 nan 8.270 nan 0.000 0.448 273 P HA -0.201 nan 4.420 nan 0.000 0.216 273 P C 0.297 177.557 177.300 -0.066 0.000 1.153 273 P CA 1.391 64.431 63.100 -0.101 0.000 0.858 273 P CB 0.149 31.755 31.700 -0.156 0.000 0.789 274 D N -1.035 119.336 120.400 -0.048 0.000 2.317 274 D HA -0.086 4.559 4.640 0.009 0.000 0.211 274 D C 1.793 178.100 176.300 0.010 0.000 0.966 274 D CA 0.691 54.674 54.000 -0.028 0.000 0.876 274 D CB -1.150 39.633 40.800 -0.029 0.000 0.927 274 D HN 0.211 nan 8.370 nan 0.000 0.519 275 I N 0.033 120.616 120.570 0.022 0.000 2.233 275 I HA -0.146 4.029 4.170 0.009 0.000 0.243 275 I C 2.392 178.602 176.117 0.154 0.000 1.093 275 I CA 0.585 61.929 61.300 0.075 0.000 1.380 275 I CB -0.099 37.923 38.000 0.038 0.000 1.067 275 I HN -0.023 nan 8.210 nan 0.000 0.413 276 L N 0.491 121.762 121.223 0.080 0.000 2.141 276 L HA -0.196 4.149 4.340 0.009 0.000 0.209 276 L C 2.603 179.529 176.870 0.094 0.000 1.094 276 L CA 1.198 56.075 54.840 0.062 0.000 0.763 276 L CB -0.527 41.556 42.059 0.041 0.000 0.908 276 L HN 0.319 nan 8.230 nan 0.000 0.437 277 E N 0.714 120.941 120.200 0.044 0.000 2.058 277 E HA -0.273 4.082 4.350 0.009 0.000 0.194 277 E C 2.203 178.817 176.600 0.024 0.000 0.997 277 E CA 1.400 57.802 56.400 0.004 0.000 0.801 277 E CB -0.013 29.651 29.700 -0.059 0.000 0.746 277 E HN 0.452 nan 8.360 nan 0.000 0.450 278 A N 1.028 123.884 122.820 0.060 0.000 1.972 278 A HA -0.220 4.106 4.320 0.009 0.000 0.219 278 A C 2.040 179.648 177.584 0.040 0.000 1.169 278 A CA 1.625 53.719 52.037 0.094 0.000 0.635 278 A CB -0.528 18.584 19.000 0.186 0.000 0.810 278 A HN 0.492 nan 8.150 nan 0.000 0.446 279 E N -1.026 119.154 120.200 -0.033 0.000 2.072 279 E HA -0.227 4.128 4.350 0.009 0.000 0.191 279 E C 1.829 178.208 176.600 -0.369 0.000 0.985 279 E CA 0.934 57.106 56.400 -0.380 0.000 0.801 279 E CB -0.262 29.176 29.700 -0.436 0.000 0.750 279 E HN 0.729 nan 8.360 nan 0.000 0.452 280 H N 0.194 119.137 119.070 -0.211 0.000 2.421 280 H HA -0.064 4.497 4.556 0.009 0.000 0.298 280 H C 2.099 177.311 175.328 -0.193 0.000 1.087 280 H CA 1.215 57.131 56.048 -0.220 0.000 1.330 280 H CB 0.250 29.894 29.762 -0.198 0.000 1.388 280 H HN 0.293 nan 8.280 nan 0.000 0.526 281 Q N 0.150 119.928 119.800 -0.036 0.000 2.245 281 Q HA -0.069 4.276 4.340 0.009 0.000 0.201 281 Q C 2.488 178.445 176.000 -0.071 0.000 0.955 281 Q CA 0.299 56.074 55.803 -0.047 0.000 0.870 281 Q CB -0.217 28.502 28.738 -0.031 0.000 0.945 281 Q HN 0.309 nan 8.270 nan 0.000 0.461 282 L N 0.128 121.281 121.223 -0.117 0.000 2.093 282 L HA -0.081 4.264 4.340 0.009 0.000 0.208 282 L C 2.073 178.832 176.870 -0.184 0.000 1.085 282 L CA 1.544 56.309 54.840 -0.126 0.000 0.755 282 L CB -0.364 41.603 42.059 -0.153 0.000 0.904 282 L HN 0.112 nan 8.230 nan 0.000 0.435 283 M N -0.978 118.423 119.600 -0.332 0.000 2.229 283 M HA -0.116 4.369 4.480 0.009 0.000 0.264 283 M C 2.211 178.407 176.300 -0.172 0.000 1.063 283 M CA 1.488 56.549 55.300 -0.399 0.000 1.114 283 M CB -0.433 31.849 32.600 -0.530 0.000 1.387 283 M HN 0.445 nan 8.290 nan 0.000 0.420 284 A N 0.288 123.047 122.820 -0.101 0.000 1.898 284 A HA 0.020 4.345 4.320 0.009 0.000 0.216 284 A C 2.349 179.925 177.584 -0.012 0.000 1.181 284 A CA 1.683 53.701 52.037 -0.031 0.000 0.620 284 A CB -0.807 18.190 19.000 -0.005 0.000 0.819 284 A HN 0.465 nan 8.150 nan 0.000 0.442 285 A N 0.252 123.057 122.820 -0.025 0.000 1.930 285 A HA -0.192 4.134 4.320 0.009 0.000 0.217 285 A C 1.937 179.519 177.584 -0.003 0.000 1.175 285 A CA 2.011 54.041 52.037 -0.012 0.000 0.627 285 A CB -0.721 18.264 19.000 -0.024 0.000 0.815 285 A HN 0.609 nan 8.150 nan 0.000 0.443 286 N N 0.320 119.012 118.700 -0.013 0.000 2.120 286 N HA -0.082 4.663 4.740 0.009 0.000 0.188 286 N C 1.691 177.211 175.510 0.018 0.000 1.024 286 N CA 1.822 54.879 53.050 0.012 0.000 0.852 286 N CB -0.337 38.163 38.487 0.022 0.000 1.003 286 N HN 0.344 nan 8.380 nan 0.000 0.424 287 A N -0.225 122.598 122.820 0.006 0.000 1.969 287 A HA -0.108 4.217 4.320 0.009 0.000 0.218 287 A C 2.274 179.881 177.584 0.039 0.000 1.169 287 A CA 1.895 53.945 52.037 0.022 0.000 0.635 287 A CB -1.045 17.967 19.000 0.020 0.000 0.810 287 A HN 0.532 nan 8.150 nan 0.000 0.445 288 S N 0.029 115.754 115.700 0.042 0.000 2.423 288 S HA -0.079 4.396 4.470 0.009 0.000 0.231 288 S C 1.812 176.452 174.600 0.067 0.000 1.014 288 S CA 1.180 59.415 58.200 0.058 0.000 0.965 288 S CB -0.737 62.500 63.200 0.062 0.000 0.785 288 S HN 0.500 nan 8.310 nan 0.000 0.495 289 I N 2.148 122.753 120.570 0.058 0.000 2.226 289 I HA -0.082 4.093 4.170 0.009 0.000 0.245 289 I C 2.886 179.050 176.117 0.078 0.000 1.100 289 I CA 1.233 62.574 61.300 0.069 0.000 1.374 289 I CB -1.081 36.952 38.000 0.054 0.000 1.057 289 I HN 0.506 nan 8.210 nan 0.000 0.413 290 G N 0.407 109.244 108.800 0.061 0.000 2.470 290 G HA2 -0.163 3.802 3.960 0.009 0.000 0.220 290 G HA3 -0.163 3.802 3.960 0.009 0.000 0.220 290 G C 1.791 176.732 174.900 0.067 0.000 1.121 290 G CA 0.817 45.951 45.100 0.056 0.000 0.766 290 G HN 0.500 nan 8.290 nan 0.000 0.553 291 A N 0.878 123.741 122.820 0.072 0.000 1.935 291 A HA 0.500 4.825 4.320 0.009 0.000 0.214 291 A C 2.708 180.347 177.584 0.092 0.000 1.178 291 A CA 1.654 53.736 52.037 0.074 0.000 0.640 291 A CB -0.512 18.527 19.000 0.065 0.000 0.825 291 A HN 0.618 nan 8.150 nan 0.000 0.447 292 A N -0.273 122.612 122.820 0.108 0.000 2.014 292 A HA -0.061 4.264 4.320 0.009 0.000 0.218 292 A C 2.198 179.918 177.584 0.227 0.000 1.163 292 A CA 1.250 53.366 52.037 0.132 0.000 0.652 292 A CB -0.343 18.743 19.000 0.142 0.000 0.808 292 A HN 0.518 nan 8.150 nan 0.000 0.449 293 R N -0.707 119.935 120.500 0.237 0.000 2.093 293 R HA 0.066 4.411 4.340 0.009 0.000 0.224 293 R C 2.255 178.794 176.300 0.398 0.000 1.101 293 R CA 0.961 57.265 56.100 0.339 0.000 0.979 293 R CB -0.312 30.101 30.300 0.189 0.000 0.877 293 R HN 0.446 nan 8.270 nan 0.000 0.441 294 A N 0.873 123.823 122.820 0.216 0.000 2.216 294 A HA 0.024 4.349 4.320 0.009 0.000 0.214 294 A C 2.089 179.796 177.584 0.206 0.000 1.160 294 A CA 1.224 53.371 52.037 0.183 0.000 0.725 294 A CB -0.305 18.762 19.000 0.111 0.000 0.784 294 A HN 0.374 nan 8.150 nan 0.000 0.472 295 A N -1.176 121.739 122.820 0.159 0.000 2.014 295 A HA 0.122 4.447 4.320 0.009 0.000 0.218 295 A C 1.701 179.245 177.584 -0.066 0.000 1.163 295 A CA 0.900 52.939 52.037 0.003 0.000 0.652 295 A CB -0.595 18.340 19.000 -0.107 0.000 0.808 295 A HN 0.478 nan 8.150 nan 0.000 0.449 296 F N -1.378 118.599 119.950 0.043 0.000 2.407 296 F HA 0.151 4.684 4.527 0.009 0.000 0.299 296 F C 0.541 176.177 175.800 -0.273 0.000 1.097 296 F CA 0.361 58.293 58.000 -0.113 0.000 1.422 296 F CB -0.100 38.799 39.000 -0.170 0.000 1.067 296 F HN 0.075 nan 8.300 nan 0.000 0.539 297 F N 0.070 119.960 119.950 -0.099 0.000 2.380 297 F HA 0.379 4.911 4.527 0.008 0.000 0.321 297 F C -1.920 173.751 175.800 -0.216 0.000 1.103 297 F CA -3.084 54.694 58.000 -0.369 0.000 1.067 297 F CB -0.321 38.084 39.000 -0.993 0.000 1.265 297 F HN -0.396 nan 8.300 nan 0.000 0.517 298 P HA 0.021 nan 4.420 nan 0.000 0.265 298 P C -0.845 176.541 177.300 0.142 0.000 1.193 298 P CA -0.082 63.069 63.100 0.085 0.000 0.765 298 P CB 0.713 32.498 31.700 0.142 0.000 0.823 299 S N 3.722 119.466 115.700 0.072 0.000 2.423 299 S HA 0.416 4.891 4.470 0.009 0.000 0.317 299 S C -0.222 174.387 174.600 0.015 0.000 1.065 299 S CA -0.728 57.502 58.200 0.049 0.000 1.111 299 S CB -0.719 62.490 63.200 0.016 0.000 0.968 299 S HN 0.195 nan 8.310 nan 0.000 0.474 300 I N 4.145 124.713 120.570 -0.004 0.000 2.396 300 I HA 0.403 4.579 4.170 0.009 0.000 0.292 300 I C 0.450 176.490 176.117 -0.129 0.000 0.999 300 I CA -0.243 61.021 61.300 -0.060 0.000 1.310 300 I CB 1.686 39.641 38.000 -0.075 0.000 1.404 300 I HN 0.584 nan 8.210 nan 0.000 0.496 301 S N 6.570 122.195 115.700 -0.125 0.000 2.595 301 S HA 0.817 5.292 4.470 0.009 0.000 0.281 301 S C -1.444 173.069 174.600 -0.145 0.000 1.117 301 S CA -0.617 57.501 58.200 -0.136 0.000 0.873 301 S CB 1.813 64.971 63.200 -0.070 0.000 1.108 301 S HN 0.459 nan 8.310 nan 0.000 0.477 302 L N 2.625 123.784 121.223 -0.108 0.000 2.505 302 L HA 0.690 5.035 4.340 0.009 0.000 0.266 302 L C -1.087 175.793 176.870 0.015 0.000 0.954 302 L CA 0.202 54.983 54.840 -0.099 0.000 0.852 302 L CB 2.084 44.084 42.059 -0.099 0.000 1.282 302 L HN 0.736 nan 8.230 nan 0.000 0.403 303 T N 4.178 118.699 114.554 -0.055 0.000 2.786 303 T HA 0.922 5.277 4.350 0.009 0.000 0.283 303 T C -0.633 174.060 174.700 -0.012 0.000 0.992 303 T CA -0.197 61.905 62.100 0.004 0.000 0.954 303 T CB 1.369 70.239 68.868 0.003 0.000 0.934 303 T HN 0.856 nan 8.240 nan 0.000 0.440 304 A N 4.020 126.877 122.820 0.062 0.000 2.520 304 A HA 0.870 5.195 4.320 0.009 0.000 0.298 304 A C -0.953 176.707 177.584 0.127 0.000 1.051 304 A CA -1.074 51.036 52.037 0.123 0.000 0.690 304 A CB 1.448 20.558 19.000 0.183 0.000 1.281 304 A HN 0.883 nan 8.150 nan 0.000 0.402 305 N N -0.457 118.340 118.700 0.161 0.000 2.823 305 N HA 0.809 5.554 4.740 0.009 0.000 0.251 305 N C -0.965 174.652 175.510 0.179 0.000 1.392 305 N CA -0.002 53.129 53.050 0.134 0.000 0.864 305 N CB 1.670 40.217 38.487 0.099 0.000 1.481 305 N HN 1.379 nan 8.380 nan 0.000 0.508 306 A N -1.000 121.905 122.820 0.141 0.000 2.486 306 A HA 0.994 5.320 4.320 0.009 0.000 0.300 306 A C 0.010 177.661 177.584 0.112 0.000 1.048 306 A CA 0.022 52.157 52.037 0.163 0.000 0.696 306 A CB 1.100 20.187 19.000 0.146 0.000 1.278 306 A HN 1.511 nan 8.150 nan 0.000 0.405 307 G N -0.635 108.227 108.800 0.102 0.000 2.552 307 G HA2 0.563 4.528 3.960 0.009 0.000 0.137 307 G HA3 0.563 4.528 3.960 0.009 0.000 0.137 307 G C -0.659 174.245 174.900 0.007 0.000 1.135 307 G CA 0.553 45.687 45.100 0.056 0.000 1.047 307 G HN 1.536 nan 8.290 nan 0.000 0.501 308 T N 0.274 114.780 114.554 -0.080 0.000 2.921 308 T HA 0.694 5.049 4.350 0.009 0.000 0.297 308 T C -0.858 173.750 174.700 -0.152 0.000 1.013 308 T CA -0.310 61.695 62.100 -0.159 0.000 0.990 308 T CB 0.924 69.572 68.868 -0.366 0.000 1.023 308 T HN 0.499 nan 8.240 nan 0.000 0.447 309 M N 3.181 122.720 119.600 -0.101 0.000 2.457 309 M HA 0.615 5.100 4.480 0.009 0.000 0.300 309 M C -0.741 175.535 176.300 -0.041 0.000 1.141 309 M CA -0.805 54.459 55.300 -0.061 0.000 0.901 309 M CB 2.483 35.056 32.600 -0.045 0.000 1.687 309 M HN 0.645 nan 8.290 nan 0.000 0.449 310 S N 0.118 115.821 115.700 0.006 0.000 2.596 310 S HA 0.522 4.997 4.470 0.009 0.000 0.270 310 S C -0.117 174.544 174.600 0.103 0.000 1.155 310 S CA -0.650 57.572 58.200 0.036 0.000 0.827 310 S CB 2.194 65.407 63.200 0.022 0.000 1.130 310 S HN 0.889 nan 8.310 nan 0.000 0.467 311 R N 0.622 121.175 120.500 0.089 0.000 2.210 311 R HA 0.297 4.642 4.340 0.009 0.000 0.203 311 R C 0.022 176.464 176.300 0.237 0.000 1.010 311 R CA 0.756 56.915 56.100 0.099 0.000 1.008 311 R CB 0.107 30.431 30.300 0.041 0.000 0.923 311 R HN 0.648 nan 8.270 nan 0.000 0.469 312 Q N -0.219 119.710 119.800 0.216 0.000 2.377 312 Q HA 0.173 4.518 4.340 0.009 0.000 0.271 312 Q C -0.065 175.902 176.000 -0.054 0.000 1.077 312 Q CA -0.516 55.392 55.803 0.175 0.000 0.820 312 Q CB 2.191 30.968 28.738 0.066 0.000 1.347 312 Q HN 0.019 nan 8.270 nan 0.000 0.444 313 L N 1.581 122.514 121.223 -0.484 0.000 2.079 313 L HA -0.208 4.137 4.340 0.009 0.000 0.210 313 L C 1.962 178.687 176.870 -0.241 0.000 1.081 313 L CA 2.458 56.910 54.840 -0.647 0.000 0.752 313 L CB -0.356 41.222 42.059 -0.802 0.000 0.896 313 L HN 0.850 nan 8.230 nan 0.000 0.433 314 S N -1.785 113.830 115.700 -0.141 0.000 2.428 314 S HA 0.004 4.480 4.470 0.009 0.000 0.230 314 S C 1.786 176.377 174.600 -0.014 0.000 1.014 314 S CA 0.500 58.669 58.200 -0.053 0.000 0.957 314 S CB -0.939 62.240 63.200 -0.035 0.000 0.784 314 S HN 0.424 nan 8.310 nan 0.000 0.499 315 G N 0.630 109.416 108.800 -0.022 0.000 3.262 315 G HA2 0.383 4.348 3.960 0.009 0.000 0.228 315 G HA3 0.383 4.348 3.960 0.009 0.000 0.228 315 G C 0.920 175.809 174.900 -0.018 0.000 1.197 315 G CA -0.247 44.852 45.100 -0.002 0.000 0.819 315 G HN 0.431 nan 8.290 nan 0.000 0.531 316 L N -0.718 120.474 121.223 -0.051 0.000 1.950 316 L HA 0.099 4.444 4.340 0.009 0.000 0.210 316 L C 1.978 178.719 176.870 -0.215 0.000 1.079 316 L CA 1.130 55.865 54.840 -0.176 0.000 0.754 316 L CB -0.270 41.613 42.059 -0.293 0.000 0.889 316 L HN 0.220 nan 8.230 nan 0.000 0.433 317 F N -0.239 119.712 119.950 0.001 0.000 2.795 317 F HA -0.020 4.508 4.527 0.001 0.000 0.303 317 F C 0.715 176.519 175.800 0.007 0.000 1.186 317 F CA -0.531 57.473 58.000 0.006 0.000 1.415 317 F CB -0.682 38.319 39.000 0.002 0.000 1.106 317 F HN 0.089 nan 8.300 nan 0.000 0.558 318 D N 0.589 121.055 120.400 0.111 0.000 2.362 318 D HA 0.217 4.862 4.640 0.009 0.000 0.238 318 D C 0.419 176.754 176.300 0.059 0.000 1.212 318 D CA 0.092 54.135 54.000 0.073 0.000 0.902 318 D CB 0.652 41.476 40.800 0.040 0.000 1.180 318 D HN 0.117 nan 8.370 nan 0.000 0.445 319 A N -0.145 122.704 122.820 0.048 0.000 2.425 319 A HA 0.507 4.832 4.320 0.009 0.000 0.249 319 A C 1.244 178.845 177.584 0.027 0.000 1.084 319 A CA 0.244 52.305 52.037 0.040 0.000 0.781 319 A CB -0.079 18.942 19.000 0.035 0.000 1.019 319 A HN 0.893 nan 8.150 nan 0.000 0.490 320 G N 0.750 109.565 108.800 0.026 0.000 2.176 320 G HA2 -0.169 3.796 3.960 0.009 0.000 0.252 320 G HA3 -0.169 3.796 3.960 0.009 0.000 0.252 320 G C 0.641 175.543 174.900 0.003 0.000 1.024 320 G CA 1.123 46.232 45.100 0.014 0.000 0.755 320 G HN 2.158 nan 8.290 nan 0.000 0.507 321 S N -1.272 114.430 115.700 0.003 0.000 2.666 321 S HA 0.566 5.041 4.470 0.009 0.000 0.239 321 S C 1.292 175.878 174.600 -0.024 0.000 1.031 321 S CA 0.817 59.006 58.200 -0.018 0.000 1.015 321 S CB 0.730 63.913 63.200 -0.028 0.000 0.981 321 S HN 1.608 nan 8.310 nan 0.000 0.547 322 G N 1.801 110.603 108.800 0.004 0.000 2.491 322 G HA2 0.447 4.412 3.960 0.009 0.000 0.238 322 G HA3 0.447 4.412 3.960 0.009 0.000 0.238 322 G C -0.266 174.637 174.900 0.004 0.000 1.277 322 G CA 0.268 45.383 45.100 0.026 0.000 0.851 322 G HN 0.973 nan 8.290 nan 0.000 0.573 323 S N 0.711 116.429 115.700 0.029 0.000 2.546 323 S HA 0.692 5.167 4.470 0.009 0.000 0.272 323 S C -1.097 173.578 174.600 0.124 0.000 1.140 323 S CA -0.951 57.242 58.200 -0.011 0.000 0.920 323 S CB 1.472 64.646 63.200 -0.043 0.000 1.083 323 S HN 1.387 nan 8.310 nan 0.000 0.476 324 W N 2.887 124.204 121.300 0.030 0.000 2.902 324 W HA 0.898 5.562 4.660 0.007 0.000 0.346 324 W C -2.261 174.297 176.519 0.065 0.000 1.139 324 W CA -1.476 55.898 57.345 0.049 0.000 1.139 324 W CB 0.853 30.345 29.460 0.054 0.000 1.439 324 W HN 0.786 nan 8.180 nan 0.000 0.558 325 L N 2.974 124.518 121.223 0.536 0.000 2.445 325 L HA 0.729 5.074 4.340 0.009 0.000 0.262 325 L C -2.138 175.044 176.870 0.519 0.000 0.974 325 L CA -0.899 54.189 54.840 0.414 0.000 0.822 325 L CB 1.953 44.127 42.059 0.192 0.000 1.339 325 L HN 0.530 nan 8.230 nan 0.000 0.409 326 F N 3.698 123.821 119.950 0.288 0.000 2.612 326 F HA 0.514 5.046 4.527 0.008 0.000 0.332 326 F C -0.602 175.278 175.800 0.133 0.000 1.167 326 F CA -0.038 58.075 58.000 0.188 0.000 0.970 326 F CB 1.402 40.508 39.000 0.177 0.000 1.234 326 F HN 0.600 nan 8.300 nan 0.000 0.453 327 Q N 8.175 127.813 119.800 -0.271 0.000 3.064 327 Q HA 0.349 4.694 4.340 0.009 0.000 0.258 327 Q C -2.675 173.159 176.000 -0.277 0.000 0.972 327 Q CA -2.146 53.554 55.803 -0.171 0.000 0.761 327 Q CB 1.343 30.049 28.738 -0.053 0.000 1.281 327 Q HN 0.287 nan 8.270 nan 0.000 0.455 328 P HA 0.268 nan 4.420 nan 0.000 0.281 328 P C -0.870 176.365 177.300 -0.109 0.000 1.249 328 P CA -0.258 62.687 63.100 -0.259 0.000 0.810 328 P CB 1.820 33.380 31.700 -0.233 0.000 1.008 329 S N 1.105 116.754 115.700 -0.086 0.000 2.541 329 S HA 0.655 5.131 4.470 0.009 0.000 0.271 329 S C -0.455 174.124 174.600 -0.034 0.000 1.133 329 S CA -0.523 57.650 58.200 -0.045 0.000 0.876 329 S CB 1.032 64.208 63.200 -0.040 0.000 1.105 329 S HN 0.314 nan 8.310 nan 0.000 0.470 330 I N 2.455 123.018 120.570 -0.012 0.000 2.533 330 I HA 0.479 4.654 4.170 0.009 0.000 0.290 330 I C -0.729 175.391 176.117 0.005 0.000 1.056 330 I CA -0.515 60.787 61.300 0.002 0.000 1.057 330 I CB 2.004 40.016 38.000 0.021 0.000 1.240 330 I HN 0.526 nan 8.210 nan 0.000 0.423 331 N N 7.474 126.178 118.700 0.006 0.000 2.410 331 N HA 0.420 5.165 4.740 0.009 0.000 0.287 331 N C -2.013 173.497 175.510 -0.001 0.000 1.044 331 N CA -0.445 52.605 53.050 0.000 0.000 0.881 331 N CB 2.473 40.955 38.487 -0.009 0.000 1.405 331 N HN 0.602 nan 8.380 nan 0.000 0.490 332 L N 4.765 125.984 121.223 -0.007 0.000 2.319 332 L HA 0.547 4.892 4.340 0.009 0.000 0.281 332 L C -2.262 174.590 176.870 -0.031 0.000 1.005 332 L CA -1.649 53.177 54.840 -0.023 0.000 0.828 332 L CB 1.616 43.663 42.059 -0.021 0.000 1.227 332 L HN 0.458 nan 8.230 nan 0.000 0.415 333 P HA 0.115 nan 4.420 nan 0.000 0.267 333 P C 0.222 177.505 177.300 -0.028 0.000 1.205 333 P CA -0.264 62.802 63.100 -0.056 0.000 0.765 333 P CB 1.055 32.685 31.700 -0.118 0.000 0.828 334 I N 1.474 122.051 120.570 0.012 0.000 3.345 334 I HA 0.168 4.344 4.170 0.009 0.000 0.258 334 I C 0.533 176.726 176.117 0.128 0.000 1.134 334 I CA 0.691 62.025 61.300 0.056 0.000 1.457 334 I CB -0.566 37.471 38.000 0.063 0.000 1.425 334 I HN 0.216 nan 8.210 nan 0.000 0.461 335 F N 3.277 123.209 119.950 -0.029 0.000 2.445 335 F HA 0.460 4.992 4.527 0.009 0.000 0.348 335 F C 0.081 175.859 175.800 -0.036 0.000 1.125 335 F CA -0.736 57.249 58.000 -0.024 0.000 0.983 335 F CB 1.009 39.998 39.000 -0.019 0.000 1.198 335 F HN -0.040 nan 8.300 nan 0.000 0.436 336 T N 2.336 116.514 114.554 -0.627 0.000 2.888 336 T HA 0.671 5.027 4.350 0.009 0.000 0.284 336 T C 0.250 174.349 174.700 -1.001 0.000 1.017 336 T CA -0.668 61.029 62.100 -0.672 0.000 1.022 336 T CB 1.796 70.442 68.868 -0.370 0.000 1.013 336 T HN 0.804 nan 8.240 nan 0.000 0.465 337 A N 1.310 123.654 122.820 -0.794 0.000 2.958 337 A HA 0.568 4.893 4.320 0.009 0.000 0.247 337 A C 1.709 179.139 177.584 -0.257 0.000 1.679 337 A CA -0.055 51.653 52.037 -0.548 0.000 1.345 337 A CB -1.829 17.036 19.000 -0.226 0.000 1.013 337 A HN 2.218 nan 8.150 nan 0.000 0.641 338 G N -0.776 107.876 108.800 -0.246 0.000 2.136 338 G HA2 -0.289 3.676 3.960 0.009 0.000 0.242 338 G HA3 -0.289 3.676 3.960 0.009 0.000 0.242 338 G C 1.158 175.995 174.900 -0.105 0.000 0.989 338 G CA 0.824 45.858 45.100 -0.110 0.000 0.682 338 G HN 0.870 nan 8.290 nan 0.000 0.522 339 S N -0.891 114.707 115.700 -0.170 0.000 2.362 339 S HA 0.179 4.654 4.470 0.009 0.000 0.221 339 S C 2.482 176.985 174.600 -0.162 0.000 1.032 339 S CA 1.369 59.475 58.200 -0.156 0.000 0.973 339 S CB -0.156 62.933 63.200 -0.185 0.000 0.849 339 S HN 0.486 nan 8.310 nan 0.000 0.465 340 L N 0.953 122.025 121.223 -0.250 0.000 2.093 340 L HA 0.030 4.375 4.340 0.009 0.000 0.208 340 L C 2.797 179.589 176.870 -0.130 0.000 1.085 340 L CA 1.160 55.754 54.840 -0.410 0.000 0.755 340 L CB -0.432 41.020 42.059 -1.011 0.000 0.904 340 L HN 0.300 nan 8.230 nan 0.000 0.435 341 R N 0.386 120.945 120.500 0.099 0.000 2.096 341 R HA -0.153 4.192 4.340 0.009 0.000 0.235 341 R C 2.327 178.707 176.300 0.133 0.000 1.127 341 R CA 1.359 57.609 56.100 0.250 0.000 0.968 341 R CB -0.170 30.239 30.300 0.181 0.000 0.861 341 R HN 0.325 nan 8.270 nan 0.000 0.440 342 A N -0.168 122.687 122.820 0.058 0.000 1.930 342 A HA -0.090 4.235 4.320 0.009 0.000 0.217 342 A C 2.122 179.756 177.584 0.082 0.000 1.175 342 A CA 1.727 53.796 52.037 0.054 0.000 0.627 342 A CB -0.357 18.646 19.000 0.005 0.000 0.815 342 A HN 0.391 nan 8.150 nan 0.000 0.443 343 S N -0.663 115.062 115.700 0.043 0.000 2.402 343 S HA -0.080 4.395 4.470 0.009 0.000 0.229 343 S C 1.788 176.479 174.600 0.153 0.000 1.021 343 S CA 1.281 59.519 58.200 0.063 0.000 0.974 343 S CB -0.256 62.931 63.200 -0.022 0.000 0.800 343 S HN 0.492 nan 8.310 nan 0.000 0.484 344 L N 2.072 123.396 121.223 0.169 0.000 2.095 344 L HA 0.036 4.381 4.340 0.009 0.000 0.204 344 L C 1.472 178.433 176.870 0.152 0.000 1.080 344 L CA 1.732 56.690 54.840 0.197 0.000 0.759 344 L CB -0.766 41.469 42.059 0.293 0.000 0.914 344 L HN 0.005 nan 8.230 nan 0.000 0.439 345 D N -1.189 119.297 120.400 0.143 0.000 2.133 345 D HA -0.282 4.363 4.640 0.009 0.000 0.195 345 D C 1.978 178.351 176.300 0.122 0.000 0.997 345 D CA 1.774 55.841 54.000 0.112 0.000 0.840 345 D CB -0.270 40.591 40.800 0.102 0.000 0.947 345 D HN 0.502 nan 8.370 nan 0.000 0.452 346 Y N 1.200 121.521 120.300 0.035 0.000 2.163 346 Y HA -0.121 4.434 4.550 0.009 0.000 0.288 346 Y C 2.259 178.178 175.900 0.032 0.000 1.136 346 Y CA 1.794 59.911 58.100 0.028 0.000 1.147 346 Y CB -0.396 38.076 38.460 0.021 0.000 0.987 346 Y HN -0.050 nan 8.280 nan 0.000 0.509 347 A N 0.289 123.174 122.820 0.108 0.000 1.972 347 A HA -0.189 4.136 4.320 0.009 0.000 0.219 347 A C 2.164 179.730 177.584 -0.031 0.000 1.169 347 A CA 1.884 53.933 52.037 0.021 0.000 0.635 347 A CB -0.535 18.527 19.000 0.104 0.000 0.810 347 A HN 0.544 nan 8.150 nan 0.000 0.446 348 K N -0.689 119.710 120.400 -0.002 0.000 2.155 348 K HA 0.057 4.382 4.320 0.009 0.000 0.203 348 K C 1.679 178.254 176.600 -0.043 0.000 1.052 348 K CA 1.178 57.461 56.287 -0.007 0.000 0.948 348 K CB -0.246 32.265 32.500 0.019 0.000 0.728 348 K HN 0.520 nan 8.250 nan 0.000 0.448 349 I N 1.246 121.767 120.570 -0.083 0.000 2.252 349 I HA -0.260 3.915 4.170 0.009 0.000 0.245 349 I C 2.280 178.306 176.117 -0.152 0.000 1.102 349 I CA 0.995 62.229 61.300 -0.110 0.000 1.385 349 I CB -0.109 37.818 38.000 -0.122 0.000 1.064 349 I HN 0.121 nan 8.210 nan 0.000 0.414 350 Q N 0.664 120.317 119.800 -0.245 0.000 2.226 350 Q HA -0.227 4.118 4.340 0.009 0.000 0.204 350 Q C 2.079 178.021 176.000 -0.097 0.000 0.975 350 Q CA 1.307 56.984 55.803 -0.211 0.000 0.866 350 Q CB -0.396 28.179 28.738 -0.272 0.000 0.915 350 Q HN 0.503 nan 8.270 nan 0.000 0.440 351 K N 0.593 120.953 120.400 -0.067 0.000 2.062 351 K HA -0.130 4.195 4.320 0.009 0.000 0.205 351 K C 1.109 177.702 176.600 -0.012 0.000 1.051 351 K CA 1.231 57.503 56.287 -0.025 0.000 0.941 351 K CB 0.222 32.719 32.500 -0.005 0.000 0.719 351 K HN 0.033 nan 8.250 nan 0.000 0.440 352 D N 0.809 121.198 120.400 -0.020 0.000 2.219 352 D HA -0.097 4.548 4.640 0.009 0.000 0.205 352 D C 1.886 178.183 176.300 -0.004 0.000 0.970 352 D CA 0.785 54.781 54.000 -0.007 0.000 0.851 352 D CB -0.020 40.773 40.800 -0.012 0.000 0.943 352 D HN 0.278 nan 8.370 nan 0.000 0.488 353 I N 1.101 121.659 120.570 -0.021 0.000 2.226 353 I HA -0.230 3.945 4.170 0.009 0.000 0.245 353 I C 2.071 178.193 176.117 0.008 0.000 1.100 353 I CA 0.794 62.085 61.300 -0.014 0.000 1.374 353 I CB -0.115 37.863 38.000 -0.036 0.000 1.057 353 I HN -0.035 nan 8.210 nan 0.000 0.413 354 N N 0.281 118.985 118.700 0.007 0.000 2.309 354 N HA -0.100 4.645 4.740 0.009 0.000 0.182 354 N C 1.937 177.492 175.510 0.075 0.000 1.018 354 N CA 1.018 54.086 53.050 0.029 0.000 0.876 354 N CB 0.003 38.492 38.487 0.003 0.000 0.972 354 N HN 0.179 nan 8.380 nan 0.000 0.434 355 V N 1.838 121.793 119.914 0.068 0.000 2.261 355 V HA -0.222 3.903 4.120 0.009 0.000 0.246 355 V C 2.532 178.702 176.094 0.127 0.000 1.047 355 V CA 1.962 64.330 62.300 0.114 0.000 1.015 355 V CB -0.932 30.933 31.823 0.071 0.000 0.642 355 V HN 0.265 nan 8.190 nan 0.000 0.446 356 A N -1.002 121.857 122.820 0.065 0.000 1.902 356 A HA -0.301 4.024 4.320 0.009 0.000 0.217 356 A C 2.169 179.776 177.584 0.039 0.000 1.181 356 A CA 2.078 54.138 52.037 0.038 0.000 0.623 356 A CB -0.523 18.487 19.000 0.017 0.000 0.818 356 A HN 0.644 nan 8.150 nan 0.000 0.443 357 Q N -2.164 117.669 119.800 0.055 0.000 2.119 357 Q HA -0.188 4.157 4.340 0.009 0.000 0.201 357 Q C 2.004 178.050 176.000 0.078 0.000 0.972 357 Q CA 1.738 57.572 55.803 0.052 0.000 0.847 357 Q CB -0.334 28.433 28.738 0.048 0.000 0.903 357 Q HN 0.860 nan 8.270 nan 0.000 0.433 358 Y N 1.589 121.885 120.300 -0.008 0.000 2.242 358 Y HA -0.180 4.376 4.550 0.009 0.000 0.291 358 Y C 1.649 177.546 175.900 -0.005 0.000 1.137 358 Y CA 1.576 59.672 58.100 -0.006 0.000 1.181 358 Y CB 0.083 38.543 38.460 0.001 0.000 0.989 358 Y HN 0.068 nan 8.280 nan 0.000 0.527 359 E N 0.162 120.281 120.200 -0.135 0.000 2.072 359 E HA -0.195 4.160 4.350 0.009 0.000 0.190 359 E C 2.174 178.677 176.600 -0.162 0.000 0.982 359 E CA 1.068 57.342 56.400 -0.211 0.000 0.803 359 E CB -0.176 29.479 29.700 -0.076 0.000 0.755 359 E HN 0.358 nan 8.360 nan 0.000 0.453 360 K N 0.986 121.335 120.400 -0.085 0.000 2.097 360 K HA -0.153 4.172 4.320 0.009 0.000 0.206 360 K C 2.112 178.675 176.600 -0.062 0.000 1.049 360 K CA 1.128 57.382 56.287 -0.056 0.000 0.933 360 K CB -0.096 32.390 32.500 -0.024 0.000 0.717 360 K HN 0.072 nan 8.250 nan 0.000 0.442 361 A N 1.478 124.249 122.820 -0.081 0.000 1.908 361 A HA -0.156 4.169 4.320 0.009 0.000 0.218 361 A C 2.079 179.604 177.584 -0.098 0.000 1.181 361 A CA 1.594 53.586 52.037 -0.075 0.000 0.627 361 A CB -0.510 18.453 19.000 -0.061 0.000 0.818 361 A HN 0.357 nan 8.150 nan 0.000 0.445 362 I N -0.753 119.704 120.570 -0.189 0.000 2.202 362 I HA -0.286 3.889 4.170 0.009 0.000 0.242 362 I C 2.739 178.835 176.117 -0.034 0.000 1.091 362 I CA 1.465 62.676 61.300 -0.149 0.000 1.368 362 I CB -0.488 37.355 38.000 -0.263 0.000 1.058 362 I HN 0.398 nan 8.210 nan 0.000 0.410 363 Q N 0.152 119.918 119.800 -0.057 0.000 2.167 363 Q HA -0.151 4.194 4.340 0.009 0.000 0.202 363 Q C 2.229 178.270 176.000 0.070 0.000 0.970 363 Q CA 1.935 57.729 55.803 -0.014 0.000 0.855 363 Q CB -0.274 28.429 28.738 -0.059 0.000 0.911 363 Q HN 0.509 nan 8.270 nan 0.000 0.438 364 T N 0.955 115.533 114.554 0.040 0.000 2.737 364 T HA -0.134 4.221 4.350 0.009 0.000 0.265 364 T C 1.975 176.726 174.700 0.084 0.000 1.038 364 T CA 1.211 63.344 62.100 0.056 0.000 1.144 364 T CB -0.296 68.587 68.868 0.024 0.000 0.866 364 T HN 0.393 nan 8.240 nan 0.000 0.434 365 A N 1.053 123.920 122.820 0.078 0.000 1.902 365 A HA -0.053 4.272 4.320 0.009 0.000 0.217 365 A C 2.032 179.706 177.584 0.150 0.000 1.181 365 A CA 1.431 53.519 52.037 0.084 0.000 0.623 365 A CB -1.082 17.955 19.000 0.062 0.000 0.818 365 A HN 0.488 nan 8.150 nan 0.000 0.443 366 F N 0.503 120.495 119.950 0.069 0.000 2.095 366 F HA -0.259 4.273 4.527 0.008 0.000 0.298 366 F C 2.623 178.505 175.800 0.137 0.000 1.104 366 F CA 2.414 60.503 58.000 0.148 0.000 1.232 366 F CB -0.138 38.903 39.000 0.070 0.000 0.987 366 F HN 0.349 nan 8.300 nan 0.000 0.475 367 Q N 0.757 120.761 119.800 0.340 0.000 2.096 367 Q HA -0.251 4.094 4.340 0.009 0.000 0.204 367 Q C 2.031 178.083 176.000 0.086 0.000 0.982 367 Q CA 2.238 58.171 55.803 0.216 0.000 0.850 367 Q CB -0.353 28.488 28.738 0.171 0.000 0.901 367 Q HN 0.615 nan 8.270 nan 0.000 0.422 368 E N -0.536 119.700 120.200 0.059 0.000 2.072 368 E HA -0.125 4.230 4.350 0.009 0.000 0.191 368 E C 2.162 178.742 176.600 -0.033 0.000 0.985 368 E CA 1.301 57.712 56.400 0.019 0.000 0.801 368 E CB 0.132 29.843 29.700 0.019 0.000 0.750 368 E HN 0.172 nan 8.360 nan 0.000 0.452 369 V N 1.345 121.206 119.914 -0.089 0.000 2.358 369 V HA -0.244 3.881 4.120 0.009 0.000 0.246 369 V C 2.328 178.250 176.094 -0.286 0.000 1.047 369 V CA 1.772 63.935 62.300 -0.228 0.000 1.035 369 V CB -0.682 30.928 31.823 -0.355 0.000 0.658 369 V HN 0.307 nan 8.190 nan 0.000 0.452 370 A N -0.144 122.523 122.820 -0.255 0.000 1.940 370 A HA -0.265 4.061 4.320 0.009 0.000 0.219 370 A C 1.973 179.593 177.584 0.059 0.000 1.176 370 A CA 2.113 54.088 52.037 -0.104 0.000 0.631 370 A CB -0.612 18.352 19.000 -0.060 0.000 0.814 370 A HN 0.532 nan 8.150 nan 0.000 0.446 371 D N -0.314 120.099 120.400 0.022 0.000 2.084 371 D HA -0.069 4.576 4.640 0.009 0.000 0.194 371 D C 2.163 178.463 176.300 -0.001 0.000 0.990 371 D CA 1.555 55.569 54.000 0.023 0.000 0.826 371 D CB -0.812 40.007 40.800 0.032 0.000 0.971 371 D HN 0.391 nan 8.370 nan 0.000 0.453 372 G N 0.652 109.445 108.800 -0.013 0.000 2.469 372 G HA2 -0.229 3.736 3.960 0.009 0.000 0.219 372 G HA3 -0.229 3.736 3.960 0.009 0.000 0.219 372 G C 1.696 176.585 174.900 -0.018 0.000 1.150 372 G CA 0.456 45.553 45.100 -0.006 0.000 0.763 372 G HN 0.280 nan 8.290 nan 0.000 0.561 373 L N 0.379 121.574 121.223 -0.048 0.000 2.291 373 L HA 0.088 4.434 4.340 0.009 0.000 0.214 373 L C 3.232 180.046 176.870 -0.094 0.000 1.120 373 L CA 0.635 55.462 54.840 -0.021 0.000 0.799 373 L CB -0.199 41.871 42.059 0.018 0.000 0.925 373 L HN 0.320 nan 8.230 nan 0.000 0.446 374 A N -0.048 122.647 122.820 -0.208 0.000 2.016 374 A HA 0.030 4.356 4.320 0.009 0.000 0.217 374 A C 2.502 179.935 177.584 -0.251 0.000 1.162 374 A CA 1.242 52.997 52.037 -0.469 0.000 0.662 374 A CB -0.335 18.389 19.000 -0.461 0.000 0.812 374 A HN 0.344 nan 8.150 nan 0.000 0.450 375 A N -0.133 122.639 122.820 -0.079 0.000 1.897 375 A HA -0.090 4.235 4.320 0.009 0.000 0.215 375 A C 2.208 179.878 177.584 0.144 0.000 1.181 375 A CA 1.452 53.545 52.037 0.092 0.000 0.620 375 A CB -0.455 18.717 19.000 0.288 0.000 0.821 375 A HN 0.499 nan 8.150 nan 0.000 0.443 376 R N -0.549 119.990 120.500 0.065 0.000 2.096 376 R HA -0.119 4.226 4.340 0.009 0.000 0.235 376 R C 1.863 178.175 176.300 0.020 0.000 1.127 376 R CA 1.401 57.535 56.100 0.057 0.000 0.968 376 R CB -0.430 29.890 30.300 0.033 0.000 0.861 376 R HN 0.467 nan 8.270 nan 0.000 0.440 377 G N -1.589 107.182 108.800 -0.049 0.000 3.042 377 G HA2 -0.067 3.899 3.960 0.009 0.000 0.212 377 G HA3 -0.067 3.899 3.960 0.009 0.000 0.212 377 G C 0.892 175.735 174.900 -0.096 0.000 1.166 377 G CA 0.735 45.795 45.100 -0.066 0.000 0.767 377 G HN 0.511 nan 8.290 nan 0.000 0.546 378 T N -4.535 109.947 114.554 -0.120 0.000 3.010 378 T HA 0.224 4.579 4.350 0.009 0.000 0.253 378 T C 1.731 176.332 174.700 -0.166 0.000 0.939 378 T CA -0.299 61.690 62.100 -0.185 0.000 0.910 378 T CB -0.317 68.361 68.868 -0.318 0.000 1.226 378 T HN 0.041 nan 8.240 nan 0.000 0.508 379 F N 2.487 122.411 119.950 -0.043 0.000 2.325 379 F HA 0.070 4.603 4.527 0.009 0.000 0.299 379 F C 2.667 178.454 175.800 -0.023 0.000 1.090 379 F CA 0.920 58.902 58.000 -0.030 0.000 1.392 379 F CB -0.124 38.861 39.000 -0.025 0.000 1.053 379 F HN 0.144 nan 8.300 nan 0.000 0.521 380 T N -0.485 114.157 114.554 0.147 0.000 2.737 380 T HA -0.168 4.187 4.350 0.009 0.000 0.265 380 T C 1.621 176.355 174.700 0.055 0.000 1.038 380 T CA 1.538 63.688 62.100 0.084 0.000 1.144 380 T CB -0.207 68.691 68.868 0.051 0.000 0.866 380 T HN 0.133 nan 8.240 nan 0.000 0.434 381 E N 1.185 121.403 120.200 0.029 0.000 2.077 381 E HA -0.129 4.226 4.350 0.009 0.000 0.193 381 E C 2.252 178.860 176.600 0.013 0.000 0.989 381 E CA 0.961 57.367 56.400 0.008 0.000 0.800 381 E CB -0.246 29.444 29.700 -0.017 0.000 0.746 381 E HN 0.501 nan 8.360 nan 0.000 0.452 382 Q N 0.170 119.979 119.800 0.016 0.000 2.046 382 Q HA -0.126 4.219 4.340 0.009 0.000 0.200 382 Q C 2.163 178.207 176.000 0.073 0.000 0.975 382 Q CA 1.004 56.824 55.803 0.028 0.000 0.836 382 Q CB -0.080 28.657 28.738 -0.002 0.000 0.896 382 Q HN 0.307 nan 8.270 nan 0.000 0.428 383 L N 0.463 121.754 121.223 0.113 0.000 2.046 383 L HA -0.231 4.114 4.340 0.009 0.000 0.208 383 L C 2.628 179.526 176.870 0.047 0.000 1.077 383 L CA 1.348 56.238 54.840 0.084 0.000 0.747 383 L CB -0.318 41.788 42.059 0.078 0.000 0.896 383 L HN 0.328 nan 8.230 nan 0.000 0.432 384 Q N -0.047 119.776 119.800 0.039 0.000 2.119 384 Q HA -0.144 4.201 4.340 0.009 0.000 0.201 384 Q C 2.119 178.132 176.000 0.022 0.000 0.972 384 Q CA 1.867 57.685 55.803 0.026 0.000 0.847 384 Q CB -0.157 28.593 28.738 0.021 0.000 0.903 384 Q HN 0.447 nan 8.270 nan 0.000 0.433 385 A N -0.398 122.435 122.820 0.022 0.000 1.969 385 A HA -0.168 4.157 4.320 0.009 0.000 0.218 385 A C 2.009 179.606 177.584 0.022 0.000 1.169 385 A CA 1.528 53.576 52.037 0.017 0.000 0.635 385 A CB -0.490 18.516 19.000 0.010 0.000 0.810 385 A HN 0.415 nan 8.150 nan 0.000 0.445 386 Q N -0.223 119.593 119.800 0.028 0.000 2.137 386 Q HA 0.001 4.346 4.340 0.009 0.000 0.198 386 Q C 2.195 178.211 176.000 0.026 0.000 0.960 386 Q CA 1.276 57.096 55.803 0.029 0.000 0.847 386 Q CB -0.228 28.531 28.738 0.035 0.000 0.915 386 Q HN 0.598 nan 8.270 nan 0.000 0.448 387 R N 0.159 120.674 120.500 0.024 0.000 2.091 387 R HA -0.138 4.207 4.340 0.009 0.000 0.238 387 R C 1.280 177.594 176.300 0.024 0.000 1.136 387 R CA 1.608 57.720 56.100 0.021 0.000 0.959 387 R CB -0.173 30.138 30.300 0.017 0.000 0.856 387 R HN 0.383 nan 8.270 nan 0.000 0.437 388 D N 0.472 120.886 120.400 0.024 0.000 2.224 388 D HA -0.126 4.519 4.640 0.009 0.000 0.205 388 D C 1.745 178.064 176.300 0.031 0.000 0.965 388 D CA 0.536 54.551 54.000 0.025 0.000 0.852 388 D CB -0.111 40.701 40.800 0.019 0.000 0.947 388 D HN 0.076 nan 8.370 nan 0.000 0.494 389 L N 0.473 121.716 121.223 0.032 0.000 2.056 389 L HA -0.094 4.251 4.340 0.009 0.000 0.207 389 L C 2.104 179.006 176.870 0.054 0.000 1.078 389 L CA 1.252 56.117 54.840 0.040 0.000 0.749 389 L CB -0.460 41.620 42.059 0.036 0.000 0.901 389 L HN -0.139 nan 8.230 nan 0.000 0.433 390 V N 0.031 119.972 119.914 0.046 0.000 2.343 390 V HA -0.308 3.817 4.120 0.009 0.000 0.247 390 V C 2.674 178.803 176.094 0.058 0.000 1.051 390 V CA 2.131 64.460 62.300 0.050 0.000 1.036 390 V CB -0.746 31.097 31.823 0.033 0.000 0.654 390 V HN 0.507 nan 8.190 nan 0.000 0.451 391 K N 0.061 120.491 120.400 0.050 0.000 2.057 391 K HA -0.166 4.159 4.320 0.009 0.000 0.207 391 K C 2.194 178.837 176.600 0.071 0.000 1.049 391 K CA 1.559 57.878 56.287 0.053 0.000 0.931 391 K CB -0.270 32.254 32.500 0.039 0.000 0.714 391 K HN 0.437 nan 8.250 nan 0.000 0.440 392 A N 0.429 123.292 122.820 0.071 0.000 1.898 392 A HA -0.090 4.236 4.320 0.009 0.000 0.216 392 A C 2.145 179.817 177.584 0.146 0.000 1.181 392 A CA 1.798 53.886 52.037 0.085 0.000 0.620 392 A CB -0.485 18.549 19.000 0.056 0.000 0.819 392 A HN 0.316 nan 8.150 nan 0.000 0.442 393 S N -0.178 115.614 115.700 0.155 0.000 2.382 393 S HA -0.154 4.321 4.470 0.009 0.000 0.228 393 S C 1.763 176.491 174.600 0.213 0.000 1.027 393 S CA 1.438 59.774 58.200 0.226 0.000 0.991 393 S CB -0.359 62.943 63.200 0.170 0.000 0.823 393 S HN 0.691 nan 8.310 nan 0.000 0.469 394 D N 1.226 121.719 120.400 0.154 0.000 2.097 394 D HA -0.096 4.550 4.640 0.009 0.000 0.197 394 D C 2.051 178.463 176.300 0.187 0.000 0.984 394 D CA 1.002 55.094 54.000 0.154 0.000 0.826 394 D CB -0.092 40.769 40.800 0.101 0.000 0.973 394 D HN 0.291 nan 8.370 nan 0.000 0.460 395 E N -0.561 119.732 120.200 0.155 0.000 2.110 395 E HA -0.214 4.141 4.350 0.009 0.000 0.193 395 E C 2.041 178.753 176.600 0.187 0.000 0.988 395 E CA 0.690 57.173 56.400 0.139 0.000 0.804 395 E CB -0.485 29.279 29.700 0.107 0.000 0.745 395 E HN 0.467 nan 8.360 nan 0.000 0.458 396 Y N 1.040 121.386 120.300 0.078 0.000 2.181 396 Y HA -0.293 4.263 4.550 0.009 0.000 0.288 396 Y C 2.193 178.144 175.900 0.084 0.000 1.146 396 Y CA 1.400 59.541 58.100 0.068 0.000 1.164 396 Y CB -0.922 37.581 38.460 0.070 0.000 0.982 396 Y HN 0.074 nan 8.280 nan 0.000 0.515 397 Y N 1.125 121.345 120.300 -0.134 0.000 2.181 397 Y HA -0.245 4.310 4.550 0.009 0.000 0.288 397 Y C 2.390 178.230 175.900 -0.100 0.000 1.146 397 Y CA 2.340 60.312 58.100 -0.214 0.000 1.164 397 Y CB -0.575 37.815 38.460 -0.116 0.000 0.982 397 Y HN 0.274 nan 8.280 nan 0.000 0.515 398 Q N -0.050 119.672 119.800 -0.130 0.000 2.079 398 Q HA -0.156 4.190 4.340 0.009 0.000 0.200 398 Q C 2.292 178.190 176.000 -0.171 0.000 0.974 398 Q CA 1.987 57.676 55.803 -0.189 0.000 0.840 398 Q CB -0.218 28.518 28.738 -0.004 0.000 0.898 398 Q HN 0.516 nan 8.270 nan 0.000 0.430 399 L N -0.046 121.135 121.223 -0.070 0.000 2.056 399 L HA -0.147 4.198 4.340 0.009 0.000 0.207 399 L C 2.491 179.320 176.870 -0.068 0.000 1.078 399 L CA 0.928 55.749 54.840 -0.031 0.000 0.749 399 L CB -0.570 41.519 42.059 0.049 0.000 0.901 399 L HN 0.200 nan 8.230 nan 0.000 0.433 400 A N -0.043 122.701 122.820 -0.127 0.000 1.902 400 A HA -0.277 4.048 4.320 0.009 0.000 0.217 400 A C 1.983 179.441 177.584 -0.210 0.000 1.181 400 A CA 2.090 54.029 52.037 -0.164 0.000 0.623 400 A CB -0.635 18.191 19.000 -0.290 0.000 0.818 400 A HN 0.424 nan 8.150 nan 0.000 0.443 401 D N -0.702 119.476 120.400 -0.369 0.000 2.117 401 D HA -0.163 4.482 4.640 0.009 0.000 0.197 401 D C 1.955 178.183 176.300 -0.120 0.000 0.987 401 D CA 1.608 55.419 54.000 -0.315 0.000 0.829 401 D CB -0.100 40.366 40.800 -0.556 0.000 0.961 401 D HN 0.475 nan 8.370 nan 0.000 0.460 402 K N -0.290 120.037 120.400 -0.121 0.000 2.097 402 K HA -0.038 4.287 4.320 0.009 0.000 0.205 402 K C 2.137 178.718 176.600 -0.032 0.000 1.050 402 K CA 0.760 57.010 56.287 -0.061 0.000 0.938 402 K CB 0.129 32.596 32.500 -0.056 0.000 0.718 402 K HN 0.050 nan 8.250 nan 0.000 0.442 403 R N -1.052 119.436 120.500 -0.020 0.000 2.153 403 R HA -0.100 4.246 4.340 0.009 0.000 0.218 403 R C 2.081 178.396 176.300 0.025 0.000 1.072 403 R CA 0.895 56.996 56.100 0.001 0.000 0.990 403 R CB -0.198 30.111 30.300 0.016 0.000 0.889 403 R HN 0.281 nan 8.270 nan 0.000 0.452 404 Y N 1.717 121.978 120.300 -0.065 0.000 2.153 404 Y HA -0.114 4.441 4.550 0.009 0.000 0.289 404 Y C 2.137 178.035 175.900 -0.003 0.000 1.127 404 Y CA 1.324 59.403 58.100 -0.034 0.000 1.131 404 Y CB 0.086 38.504 38.460 -0.071 0.000 0.995 404 Y HN -0.227 nan 8.280 nan 0.000 0.505 405 R N -0.356 120.062 120.500 -0.135 0.000 2.159 405 R HA -0.104 4.241 4.340 0.009 0.000 0.237 405 R C 2.001 178.189 176.300 -0.187 0.000 1.131 405 R CA 1.614 57.602 56.100 -0.186 0.000 0.982 405 R CB -1.474 28.808 30.300 -0.030 0.000 0.868 405 R HN 0.379 nan 8.270 nan 0.000 0.453 406 T N -0.958 113.516 114.554 -0.133 0.000 2.978 406 T HA 0.100 4.455 4.350 0.009 0.000 0.262 406 T C 1.139 175.770 174.700 -0.114 0.000 1.063 406 T CA 1.291 63.333 62.100 -0.097 0.000 1.140 406 T CB 0.055 68.890 68.868 -0.056 0.000 0.886 406 T HN 0.545 nan 8.240 nan 0.000 0.470 407 G N 0.577 109.286 108.800 -0.151 0.000 2.131 407 G HA2 -0.231 3.734 3.960 0.009 0.000 0.201 407 G HA3 -0.231 3.734 3.960 0.009 0.000 0.201 407 G C 0.801 175.670 174.900 -0.051 0.000 1.000 407 G CA 0.149 45.172 45.100 -0.128 0.000 0.680 407 G HN 0.434 nan 8.290 nan 0.000 0.514 408 V N -0.893 119.004 119.914 -0.028 0.000 2.725 408 V HA 0.232 4.357 4.120 0.009 0.000 0.247 408 V C 1.154 177.264 176.094 0.028 0.000 1.058 408 V CA 1.726 64.026 62.300 0.000 0.000 1.080 408 V CB 0.048 31.872 31.823 0.001 0.000 0.713 408 V HN 0.350 nan 8.190 nan 0.000 0.465 409 D N -0.526 119.905 120.400 0.052 0.000 2.450 409 D HA 0.398 5.043 4.640 0.009 0.000 0.238 409 D C -0.333 176.062 176.300 0.159 0.000 1.020 409 D CA -0.535 53.518 54.000 0.088 0.000 1.010 409 D CB 0.919 41.768 40.800 0.081 0.000 1.342 409 D HN 0.279 nan 8.370 nan 0.000 0.530 410 N N -0.559 118.233 118.700 0.154 0.000 2.379 410 N HA 0.026 4.771 4.740 0.009 0.000 0.260 410 N C 0.278 175.914 175.510 0.210 0.000 1.254 410 N CA -0.265 52.911 53.050 0.209 0.000 0.958 410 N CB 0.192 38.763 38.487 0.139 0.000 1.208 410 N HN 0.453 nan 8.380 nan 0.000 0.532 411 Y N -0.977 119.346 120.300 0.039 0.000 2.457 411 Y HA 0.068 4.624 4.550 0.009 0.000 0.292 411 Y C 1.924 177.749 175.900 -0.126 0.000 1.125 411 Y CA 0.390 58.355 58.100 -0.225 0.000 1.254 411 Y CB -0.016 38.217 38.460 -0.379 0.000 1.012 411 Y HN 0.523 nan 8.280 nan 0.000 0.555 412 L N -0.219 121.053 121.223 0.082 0.000 2.079 412 L HA -0.222 4.123 4.340 0.009 0.000 0.210 412 L C 2.112 178.979 176.870 -0.006 0.000 1.081 412 L CA 2.440 57.311 54.840 0.052 0.000 0.752 412 L CB -1.100 41.000 42.059 0.069 0.000 0.896 412 L HN 0.171 nan 8.230 nan 0.000 0.433 413 T N -0.391 114.154 114.554 -0.015 0.000 2.708 413 T HA -0.178 4.177 4.350 0.009 0.000 0.266 413 T C 1.768 176.380 174.700 -0.148 0.000 1.037 413 T CA 1.612 63.711 62.100 -0.001 0.000 1.146 413 T CB -0.407 68.491 68.868 0.050 0.000 0.865 413 T HN 0.290 nan 8.240 nan 0.000 0.435 414 L N 0.865 121.903 121.223 -0.308 0.000 2.093 414 L HA 0.108 4.453 4.340 0.009 0.000 0.208 414 L C 2.096 178.745 176.870 -0.368 0.000 1.085 414 L CA 1.336 55.907 54.840 -0.448 0.000 0.755 414 L CB -0.926 40.678 42.059 -0.757 0.000 0.904 414 L HN 0.136 nan 8.230 nan 0.000 0.435 415 L N -0.191 120.828 121.223 -0.340 0.000 2.017 415 L HA -0.226 4.119 4.340 0.009 0.000 0.208 415 L C 2.221 179.050 176.870 -0.067 0.000 1.073 415 L CA 2.234 56.992 54.840 -0.136 0.000 0.745 415 L CB -0.931 41.133 42.059 0.009 0.000 0.894 415 L HN 0.462 nan 8.230 nan 0.000 0.432 416 D N -0.917 119.461 120.400 -0.035 0.000 2.116 416 D HA -0.221 4.424 4.640 0.009 0.000 0.193 416 D C 2.099 178.405 176.300 0.010 0.000 0.998 416 D CA 1.543 55.567 54.000 0.041 0.000 0.836 416 D CB -0.042 40.837 40.800 0.131 0.000 0.951 416 D HN 0.423 nan 8.370 nan 0.000 0.449 417 A N -0.263 122.427 122.820 -0.217 0.000 1.930 417 A HA -0.194 4.131 4.320 0.009 0.000 0.217 417 A C 2.177 179.719 177.584 -0.071 0.000 1.175 417 A CA 1.515 53.291 52.037 -0.435 0.000 0.627 417 A CB -0.606 17.857 19.000 -0.896 0.000 0.815 417 A HN 0.344 nan 8.150 nan 0.000 0.443 418 Q N -0.619 119.178 119.800 -0.005 0.000 2.020 418 Q HA -0.176 4.169 4.340 0.009 0.000 0.202 418 Q C 2.398 178.473 176.000 0.125 0.000 0.982 418 Q CA 1.749 57.578 55.803 0.042 0.000 0.838 418 Q CB -0.149 28.558 28.738 -0.050 0.000 0.899 418 Q HN 0.661 nan 8.270 nan 0.000 0.423 419 R N -0.182 120.378 120.500 0.101 0.000 2.073 419 R HA -0.074 4.271 4.340 0.009 0.000 0.234 419 R C 2.541 178.940 176.300 0.166 0.000 1.134 419 R CA 1.531 57.730 56.100 0.165 0.000 0.952 419 R CB -0.316 30.046 30.300 0.103 0.000 0.850 419 R HN 0.056 nan 8.270 nan 0.000 0.433 420 S N 1.132 116.911 115.700 0.132 0.000 2.356 420 S HA -0.125 4.350 4.470 0.009 0.000 0.223 420 S C 1.819 176.499 174.600 0.132 0.000 1.032 420 S CA 1.112 59.396 58.200 0.139 0.000 1.005 420 S CB -0.271 63.050 63.200 0.202 0.000 0.867 420 S HN 0.159 nan 8.310 nan 0.000 0.449 421 L N 0.858 122.157 121.223 0.127 0.000 2.017 421 L HA -0.022 4.323 4.340 0.009 0.000 0.208 421 L C 1.946 178.907 176.870 0.152 0.000 1.073 421 L CA 1.770 56.673 54.840 0.105 0.000 0.745 421 L CB -0.874 41.200 42.059 0.025 0.000 0.894 421 L HN 0.272 nan 8.230 nan 0.000 0.432 422 F N -0.120 119.831 119.950 0.002 0.000 2.134 422 F HA -0.193 4.339 4.527 0.009 0.000 0.299 422 F C 2.693 178.511 175.800 0.030 0.000 1.097 422 F CA 1.936 59.942 58.000 0.010 0.000 1.264 422 F CB -1.035 38.004 39.000 0.066 0.000 1.001 422 F HN 0.237 nan 8.300 nan 0.000 0.479 423 T N -0.294 114.244 114.554 -0.026 0.000 2.867 423 T HA -0.064 4.291 4.350 0.009 0.000 0.268 423 T C 2.134 176.791 174.700 -0.073 0.000 1.057 423 T CA 1.298 63.322 62.100 -0.126 0.000 1.136 423 T CB -0.534 68.308 68.868 -0.043 0.000 0.874 423 T HN 0.291 nan 8.240 nan 0.000 0.466 424 A N 0.620 123.438 122.820 -0.003 0.000 1.930 424 A HA -0.045 4.280 4.320 0.009 0.000 0.217 424 A C 2.285 179.866 177.584 -0.005 0.000 1.175 424 A CA 1.490 53.532 52.037 0.010 0.000 0.627 424 A CB -0.535 18.491 19.000 0.043 0.000 0.815 424 A HN 0.666 nan 8.150 nan 0.000 0.443 425 Q N -0.698 119.100 119.800 -0.003 0.000 2.083 425 Q HA -0.168 4.178 4.340 0.009 0.000 0.198 425 Q C 2.282 178.249 176.000 -0.056 0.000 0.969 425 Q CA 1.417 57.216 55.803 -0.006 0.000 0.838 425 Q CB -0.192 28.574 28.738 0.046 0.000 0.900 425 Q HN 0.743 nan 8.270 nan 0.000 0.436 426 Q N 0.307 120.030 119.800 -0.128 0.000 2.135 426 Q HA -0.252 4.093 4.340 0.009 0.000 0.204 426 Q C 2.089 178.033 176.000 -0.093 0.000 0.981 426 Q CA 1.353 57.060 55.803 -0.160 0.000 0.856 426 Q CB -0.046 28.534 28.738 -0.264 0.000 0.902 426 Q HN 0.215 nan 8.270 nan 0.000 0.425 427 Q N 0.755 120.514 119.800 -0.068 0.000 2.079 427 Q HA -0.138 4.207 4.340 0.009 0.000 0.200 427 Q C 1.841 177.830 176.000 -0.017 0.000 0.974 427 Q CA 0.959 56.744 55.803 -0.031 0.000 0.840 427 Q CB -0.274 28.455 28.738 -0.015 0.000 0.898 427 Q HN 0.318 nan 8.270 nan 0.000 0.430 428 L N -0.079 121.133 121.223 -0.019 0.000 2.042 428 L HA -0.136 4.210 4.340 0.009 0.000 0.210 428 L C 1.957 178.806 176.870 -0.034 0.000 1.076 428 L CA 1.679 56.511 54.840 -0.014 0.000 0.749 428 L CB -0.434 41.619 42.059 -0.010 0.000 0.893 428 L HN 0.357 nan 8.230 nan 0.000 0.432 429 I N -1.343 119.194 120.570 -0.055 0.000 2.179 429 I HA -0.304 3.871 4.170 0.009 0.000 0.242 429 I C 2.201 178.272 176.117 -0.076 0.000 1.088 429 I CA 1.693 62.947 61.300 -0.078 0.000 1.357 429 I CB -0.791 37.143 38.000 -0.109 0.000 1.051 429 I HN 0.278 nan 8.210 nan 0.000 0.409 430 T N 0.204 114.723 114.554 -0.058 0.000 2.708 430 T HA -0.168 4.187 4.350 0.009 0.000 0.266 430 T C 1.503 176.176 174.700 -0.044 0.000 1.037 430 T CA 1.575 63.651 62.100 -0.041 0.000 1.146 430 T CB -0.353 68.507 68.868 -0.013 0.000 0.865 430 T HN 0.319 nan 8.240 nan 0.000 0.435 431 D N 0.813 121.203 120.400 -0.017 0.000 2.123 431 D HA -0.099 4.546 4.640 0.009 0.000 0.196 431 D C 2.309 178.514 176.300 -0.158 0.000 0.992 431 D CA 1.001 55.003 54.000 0.002 0.000 0.833 431 D CB -0.285 40.571 40.800 0.092 0.000 0.954 431 D HN 0.177 nan 8.370 nan 0.000 0.455 432 R N 0.822 121.249 120.500 -0.122 0.000 2.075 432 R HA -0.080 4.265 4.340 0.009 0.000 0.232 432 R C 2.141 178.326 176.300 -0.192 0.000 1.126 432 R CA 0.715 56.723 56.100 -0.153 0.000 0.963 432 R CB -0.891 29.352 30.300 -0.095 0.000 0.858 432 R HN 0.190 nan 8.270 nan 0.000 0.435 433 L N 0.794 121.925 121.223 -0.154 0.000 2.083 433 L HA -0.088 4.258 4.340 0.009 0.000 0.209 433 L C 1.279 178.042 176.870 -0.177 0.000 1.083 433 L CA 1.878 56.638 54.840 -0.134 0.000 0.752 433 L CB -0.731 41.272 42.059 -0.093 0.000 0.899 433 L HN 0.204 nan 8.230 nan 0.000 0.433 434 N N -0.372 118.181 118.700 -0.246 0.000 2.142 434 N HA -0.227 4.518 4.740 0.009 0.000 0.186 434 N C 1.764 176.894 175.510 -0.635 0.000 1.023 434 N CA 1.485 54.346 53.050 -0.315 0.000 0.852 434 N CB -0.344 38.027 38.487 -0.193 0.000 0.998 434 N HN 0.610 nan 8.380 nan 0.000 0.424 435 Q N 0.609 119.800 119.800 -1.016 0.000 2.050 435 Q HA -0.059 4.286 4.340 0.009 0.000 0.202 435 Q C 1.973 177.771 176.000 -0.336 0.000 0.980 435 Q CA 1.035 56.273 55.803 -0.942 0.000 0.840 435 Q CB -0.049 28.260 28.738 -0.716 0.000 0.898 435 Q HN 0.323 nan 8.270 nan 0.000 0.424 436 L N -0.066 121.020 121.223 -0.227 0.000 2.109 436 L HA -0.126 4.219 4.340 0.009 0.000 0.207 436 L C 2.487 179.352 176.870 -0.008 0.000 1.086 436 L CA 1.350 56.140 54.840 -0.083 0.000 0.760 436 L CB -0.403 41.618 42.059 -0.063 0.000 0.910 436 L HN 0.240 nan 8.230 nan 0.000 0.437 437 T N -1.033 113.498 114.554 -0.037 0.000 2.746 437 T HA -0.152 4.203 4.350 0.009 0.000 0.267 437 T C 2.151 176.882 174.700 0.052 0.000 1.039 437 T CA 1.620 63.734 62.100 0.025 0.000 1.142 437 T CB -0.073 68.795 68.868 -0.000 0.000 0.866 437 T HN 0.264 nan 8.240 nan 0.000 0.444 438 S N 1.021 116.728 115.700 0.012 0.000 2.368 438 S HA -0.124 4.351 4.470 0.009 0.000 0.225 438 S C 2.087 176.738 174.600 0.085 0.000 1.030 438 S CA 1.160 59.395 58.200 0.058 0.000 0.999 438 S CB -0.307 62.944 63.200 0.085 0.000 0.844 438 S HN 0.419 nan 8.310 nan 0.000 0.459 439 E N 1.387 121.639 120.200 0.087 0.000 2.077 439 E HA -0.091 4.264 4.350 0.009 0.000 0.193 439 E C 1.937 178.693 176.600 0.259 0.000 0.989 439 E CA 1.023 57.512 56.400 0.149 0.000 0.800 439 E CB -0.514 29.260 29.700 0.123 0.000 0.746 439 E HN 0.270 nan 8.360 nan 0.000 0.452 440 V N 0.991 121.080 119.914 0.291 0.000 2.332 440 V HA -0.293 3.832 4.120 0.009 0.000 0.248 440 V C 1.843 178.094 176.094 0.261 0.000 1.055 440 V CA 2.252 64.790 62.300 0.397 0.000 1.038 440 V CB -0.729 31.339 31.823 0.407 0.000 0.651 440 V HN 0.329 nan 8.190 nan 0.000 0.450 441 N N -0.133 118.666 118.700 0.166 0.000 2.270 441 N HA -0.126 4.619 4.740 0.009 0.000 0.181 441 N C 1.724 177.268 175.510 0.057 0.000 1.016 441 N CA 0.914 54.025 53.050 0.101 0.000 0.870 441 N CB -0.169 38.364 38.487 0.076 0.000 0.979 441 N HN 0.361 nan 8.380 nan 0.000 0.431 442 L N 0.362 121.621 121.223 0.060 0.000 2.046 442 L HA -0.183 4.162 4.340 0.009 0.000 0.208 442 L C 2.022 178.884 176.870 -0.014 0.000 1.077 442 L CA 1.591 56.438 54.840 0.012 0.000 0.747 442 L CB -0.870 41.201 42.059 0.020 0.000 0.896 442 L HN 0.193 nan 8.230 nan 0.000 0.432 443 Y N 0.793 120.988 120.300 -0.176 0.000 2.097 443 Y HA -0.325 4.231 4.550 0.009 0.000 0.282 443 Y C 2.731 178.495 175.900 -0.226 0.000 1.152 443 Y CA 2.539 60.417 58.100 -0.369 0.000 1.136 443 Y CB -0.472 37.430 38.460 -0.929 0.000 0.975 443 Y HN 0.299 nan 8.280 nan 0.000 0.498 444 K N 0.084 120.364 120.400 -0.201 0.000 2.044 444 K HA -0.217 4.108 4.320 0.009 0.000 0.210 444 K C 2.115 178.622 176.600 -0.155 0.000 1.049 444 K CA 1.530 57.705 56.287 -0.187 0.000 0.927 444 K CB -0.509 31.979 32.500 -0.021 0.000 0.713 444 K HN 0.410 nan 8.250 nan 0.000 0.443 445 A N 0.601 123.363 122.820 -0.098 0.000 2.121 445 A HA -0.015 4.310 4.320 0.009 0.000 0.218 445 A C 1.849 179.384 177.584 -0.082 0.000 1.154 445 A CA 0.855 52.850 52.037 -0.069 0.000 0.679 445 A CB -0.189 18.784 19.000 -0.045 0.000 0.795 445 A HN 0.338 nan 8.150 nan 0.000 0.458 446 L N -2.534 118.611 121.223 -0.129 0.000 2.554 446 L HA 0.288 4.633 4.340 0.009 0.000 0.225 446 L C 1.676 178.473 176.870 -0.121 0.000 1.104 446 L CA 0.751 55.528 54.840 -0.105 0.000 0.866 446 L CB 0.418 42.416 42.059 -0.102 0.000 1.047 446 L HN 0.512 nan 8.230 nan 0.000 0.468 447 G N -1.717 106.967 108.800 -0.192 0.000 3.578 447 G HA2 0.156 4.121 3.960 0.009 0.000 0.220 447 G HA3 0.156 4.121 3.960 0.009 0.000 0.220 447 G C 0.633 175.387 174.900 -0.245 0.000 0.933 447 G CA -0.168 44.834 45.100 -0.164 0.000 0.847 447 G HN 0.508 nan 8.290 nan 0.000 0.612 448 G N -0.486 107.998 108.800 -0.527 0.000 2.645 448 G HA2 0.344 4.309 3.960 0.009 0.000 0.239 448 G HA3 0.344 4.309 3.960 0.009 0.000 0.239 448 G C 0.708 175.253 174.900 -0.592 0.000 1.331 448 G CA 0.647 45.359 45.100 -0.646 0.000 0.890 448 G HN 1.801 nan 8.290 nan 0.000 0.572 449 G N -0.691 108.077 108.800 -0.054 0.000 4.403 449 G HA2 0.420 4.386 3.960 0.009 0.000 0.297 449 G HA3 0.420 4.386 3.960 0.009 0.000 0.297 449 G C 0.721 175.884 174.900 0.439 0.000 1.325 449 G CA 0.807 46.143 45.100 0.393 0.000 1.378 449 G HN 0.845 nan 8.290 nan 0.000 0.595 450 W N 1.778 123.172 121.300 0.155 0.000 2.453 450 W HA 0.076 4.741 4.660 0.008 0.000 0.289 450 W C -0.579 176.070 176.519 0.217 0.000 1.215 450 W CA 0.078 57.510 57.345 0.145 0.000 1.297 450 W CB 0.320 29.811 29.460 0.051 0.000 1.113 450 W HN 0.169 nan 8.180 nan 0.000 0.551 451 N N 2.006 120.697 118.700 -0.016 0.000 2.472 451 N HA -0.016 4.729 4.740 0.009 0.000 0.277 451 N C 0.807 176.229 175.510 -0.147 0.000 1.081 451 N CA 0.092 53.030 53.050 -0.187 0.000 0.973 451 N CB 1.559 39.998 38.487 -0.080 0.000 1.105 451 N HN 0.252 nan 8.380 nan 0.000 0.470 452 Q N 1.154 120.755 119.800 -0.332 0.000 2.096 452 Q HA -0.044 4.301 4.340 0.009 0.000 0.197 452 Q C -0.250 175.360 176.000 -0.650 0.000 0.964 452 Q CA 1.076 56.397 55.803 -0.803 0.000 0.838 452 Q CB 0.416 28.836 28.738 -0.531 0.000 0.906 452 Q HN 0.513 nan 8.270 nan 0.000 0.444 453 Q N 0.429 120.016 119.800 -0.355 0.000 2.359 453 Q HA 0.306 4.651 4.340 0.009 0.000 0.275 453 Q C -0.884 175.036 176.000 -0.132 0.000 1.082 453 Q CA -0.397 55.270 55.803 -0.226 0.000 0.849 453 Q CB 1.870 30.501 28.738 -0.178 0.000 1.377 453 Q HN 0.105 nan 8.270 nan 0.000 0.452 454 T N 0.592 115.092 114.554 -0.090 0.000 2.916 454 T HA 0.226 4.581 4.350 0.009 0.000 0.303 454 T C 0.744 175.425 174.700 -0.032 0.000 1.025 454 T CA -0.314 61.763 62.100 -0.039 0.000 1.142 454 T CB 0.395 69.249 68.868 -0.023 0.000 0.947 454 T HN 0.216 nan 8.240 nan 0.000 0.544 455 V N 0.000 119.910 119.914 -0.007 0.000 2.409 455 V HA 0.000 4.125 4.120 0.009 0.000 0.244 455 V CA 0.000 62.301 62.300 0.001 0.000 1.235 455 V CB 0.000 31.838 31.823 0.026 0.000 1.184 455 V HN 0.000 nan 8.190 nan 0.000 0.556