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 1vi9_1_C DATA FIRST_RESID 1 DATA SEQUENCE LXKNILAIQS HVVYGHAGNS AAEFPXRRLG ANVWPLNTVQ FSNHTQYGKW DATA SEQUENCE TGXVXPPSHL TEIVQGIAAI DKLHTCDAVL SGYLGSAEQG EHILGIVRQV DATA SEQUENCE KAANPQAKYF CDPVXGHPEK GCIVAPGVAE FHVRHGLPAS DIIAPNLVEL DATA SEQUENCE EILCEHAVNN VEEAVLAARE LIAQGPQIVL VKHLARAGYS RDRFEXLLVT DATA SEQUENCE ADEAWHISRP LVDFGXRQPV GVGDVTSGLL LVKLLQGATL QEALEHVTAA DATA SEQUENCE VYEIXVTTKA XQEYELQVVA AQDRIAKPEH YFSATKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.875 176.870 0.008 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.075 42.059 0.026 0.000 0.961 4 N N 2.378 120.963 118.700 -0.192 0.000 2.417 4 N HA 0.485 5.224 4.740 -0.001 0.000 0.274 4 N C -0.661 174.480 175.510 -0.616 0.000 0.987 4 N CA -0.522 52.291 53.050 -0.395 0.000 0.912 4 N CB 1.249 39.506 38.487 -0.384 0.000 1.177 4 N HN 0.390 nan 8.380 nan 0.000 0.490 5 I N 2.015 122.223 120.570 -0.604 0.000 2.389 5 I HA 0.213 4.383 4.170 -0.001 0.000 0.288 5 I C -0.338 175.482 176.117 -0.494 0.000 0.999 5 I CA -0.728 60.287 61.300 -0.474 0.000 1.129 5 I CB 1.716 39.563 38.000 -0.255 0.000 1.288 5 I HN 0.286 nan 8.210 nan 0.000 0.444 6 L N 7.689 128.668 121.223 -0.406 0.000 2.295 6 L HA 0.700 5.040 4.340 -0.001 0.000 0.288 6 L C 0.081 176.935 176.870 -0.026 0.000 1.079 6 L CA 0.008 54.771 54.840 -0.127 0.000 0.830 6 L CB 0.214 42.264 42.059 -0.015 0.000 1.200 6 L HN 0.685 nan 8.230 nan 0.000 0.438 7 A N 7.041 129.869 122.820 0.013 0.000 2.253 7 A HA 0.638 4.958 4.320 -0.001 0.000 0.316 7 A C -0.300 177.317 177.584 0.054 0.000 1.327 7 A CA -0.435 51.616 52.037 0.023 0.000 0.917 7 A CB -0.077 18.921 19.000 -0.004 0.000 1.162 7 A HN 0.710 nan 8.150 nan 0.000 0.535 8 I N 3.144 123.753 120.570 0.065 0.000 2.361 8 I HA 0.301 4.471 4.170 -0.001 0.000 0.282 8 I C -0.009 176.146 176.117 0.064 0.000 1.075 8 I CA 0.108 61.446 61.300 0.064 0.000 1.205 8 I CB 0.169 38.206 38.000 0.061 0.000 1.406 8 I HN 0.737 nan 8.210 nan 0.000 0.481 9 Q N 2.520 122.353 119.800 0.055 0.000 2.707 9 Q HA 0.475 4.815 4.340 -0.001 0.000 0.307 9 Q C -0.722 175.302 176.000 0.039 0.000 0.934 9 Q CA -0.973 54.863 55.803 0.056 0.000 0.753 9 Q CB 2.129 30.902 28.738 0.059 0.000 1.478 9 Q HN 0.442 nan 8.270 nan 0.000 0.458 10 S N 0.281 115.995 115.700 0.024 0.000 2.589 10 S HA 0.183 4.653 4.470 -0.001 0.000 0.265 10 S C -0.775 173.847 174.600 0.037 0.000 1.342 10 S CA -0.063 58.114 58.200 -0.039 0.000 1.005 10 S CB 0.161 63.292 63.200 -0.115 0.000 0.909 10 S HN 0.526 nan 8.310 nan 0.000 0.555 11 H N 0.019 119.026 119.070 -0.104 0.000 2.840 11 H HA 0.537 5.093 4.556 -0.001 0.000 0.340 11 H C -1.032 174.283 175.328 -0.022 0.000 1.004 11 H CA -0.804 55.219 56.048 -0.040 0.000 1.288 11 H CB 0.728 30.482 29.762 -0.013 0.000 1.607 11 H HN 0.395 nan 8.280 nan 0.000 0.522 12 V N 3.623 123.254 119.914 -0.472 0.000 2.459 12 V HA 0.391 4.510 4.120 -0.001 0.000 0.295 12 V C 0.505 176.263 176.094 -0.560 0.000 1.029 12 V CA -0.666 61.434 62.300 -0.335 0.000 0.874 12 V CB 1.000 32.756 31.823 -0.112 0.000 0.985 12 V HN 0.669 nan 8.190 nan 0.000 0.438 13 V N 3.071 122.778 119.914 -0.344 0.000 2.323 13 V HA -0.059 4.061 4.120 -0.001 0.000 0.244 13 V C 0.854 176.869 176.094 -0.132 0.000 1.041 13 V CA 1.584 63.762 62.300 -0.204 0.000 1.025 13 V CB -0.476 31.329 31.823 -0.030 0.000 0.656 13 V HN 0.904 nan 8.190 nan 0.000 0.451 14 Y N 0.327 120.516 120.300 -0.184 0.000 2.308 14 Y HA 0.541 5.091 4.550 -0.001 0.000 0.329 14 Y C 0.601 176.364 175.900 -0.229 0.000 1.111 14 Y CA 0.249 58.237 58.100 -0.187 0.000 1.179 14 Y CB 0.668 39.025 38.460 -0.172 0.000 1.201 14 Y HN 0.400 nan 8.280 nan 0.000 0.483 15 G N 3.938 112.112 108.800 -1.043 0.000 2.681 15 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 15 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 15 G C -1.522 172.886 174.900 -0.820 0.000 1.353 15 G CA -0.492 44.149 45.100 -0.765 0.000 0.872 15 G HN 0.946 nan 8.290 nan 0.000 0.557 16 H N -0.083 118.945 119.070 -0.071 0.000 2.689 16 H HA 0.758 5.313 4.556 -0.001 0.000 0.346 16 H C 0.337 175.638 175.328 -0.044 0.000 1.037 16 H CA 0.320 56.329 56.048 -0.065 0.000 1.234 16 H CB 1.415 31.118 29.762 -0.098 0.000 1.572 16 H HN 1.802 nan 8.280 nan 0.000 0.524 17 A N 1.429 124.274 122.820 0.043 0.000 2.586 17 A HA 0.555 4.875 4.320 -0.001 0.000 0.296 17 A C 0.499 178.077 177.584 -0.011 0.000 1.040 17 A CA 0.086 52.105 52.037 -0.030 0.000 0.701 17 A CB 0.836 19.806 19.000 -0.050 0.000 1.277 17 A HN 1.081 nan 8.150 nan 0.000 0.413 18 G N 1.764 110.550 108.800 -0.024 0.000 2.611 18 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.301 18 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.301 18 G C 0.806 175.724 174.900 0.031 0.000 1.233 18 G CA 0.942 46.047 45.100 0.009 0.000 0.993 18 G HN 1.286 nan 8.290 nan 0.000 0.553 19 N N 0.857 119.592 118.700 0.059 0.000 2.289 19 N HA -0.024 4.716 4.740 -0.001 0.000 0.184 19 N C 2.472 178.056 175.510 0.124 0.000 1.016 19 N CA 1.544 54.642 53.050 0.080 0.000 0.872 19 N CB -0.345 38.200 38.487 0.096 0.000 0.973 19 N HN 0.443 nan 8.380 nan 0.000 0.433 20 S N -0.086 115.702 115.700 0.146 0.000 2.481 20 S HA 0.085 4.555 4.470 -0.001 0.000 0.231 20 S C 1.815 176.564 174.600 0.248 0.000 0.996 20 S CA 0.733 59.042 58.200 0.181 0.000 0.942 20 S CB 0.150 63.379 63.200 0.049 0.000 0.768 20 S HN 0.471 nan 8.310 nan 0.000 0.520 21 A N 1.029 123.931 122.820 0.138 0.000 1.942 21 A HA 0.609 4.929 4.320 -0.001 0.000 0.209 21 A C 2.169 179.765 177.584 0.020 0.000 1.214 21 A CA 0.796 52.879 52.037 0.077 0.000 0.686 21 A CB -0.716 18.289 19.000 0.008 0.000 0.871 21 A HN 0.446 nan 8.150 nan 0.000 0.460 22 A N -0.243 122.585 122.820 0.014 0.000 1.935 22 A HA -0.021 4.298 4.320 -0.001 0.000 0.214 22 A C 2.007 179.585 177.584 -0.010 0.000 1.178 22 A CA 1.449 53.471 52.037 -0.026 0.000 0.640 22 A CB -0.424 18.544 19.000 -0.053 0.000 0.825 22 A HN 0.487 nan 8.150 nan 0.000 0.447 23 E N -0.225 120.000 120.200 0.041 0.000 2.049 23 E HA -0.257 4.093 4.350 -0.001 0.000 0.198 23 E C 1.842 178.478 176.600 0.059 0.000 1.007 23 E CA 1.830 58.261 56.400 0.051 0.000 0.809 23 E CB -0.469 29.288 29.700 0.095 0.000 0.749 23 E HN 0.521 nan 8.360 nan 0.000 0.450 24 F N 1.600 121.540 119.950 -0.017 0.000 2.102 24 F HA 0.005 4.531 4.527 -0.001 0.000 0.298 24 F C -1.379 174.389 175.800 -0.052 0.000 1.105 24 F CA 0.479 58.461 58.000 -0.030 0.000 1.239 24 F CB -1.087 37.893 39.000 -0.034 0.000 0.991 24 F HN 0.078 nan 8.300 nan 0.000 0.474 28 R N 1.700 121.928 120.500 -0.453 0.000 2.152 28 R HA 0.112 4.451 4.340 -0.001 0.000 0.232 28 R C 1.563 177.735 176.300 -0.212 0.000 1.117 28 R CA 1.335 57.179 56.100 -0.425 0.000 0.981 28 R CB -0.305 29.610 30.300 -0.642 0.000 0.870 28 R HN 0.223 nan 8.270 nan 0.000 0.451 29 L N -1.452 119.664 121.223 -0.179 0.000 2.554 29 L HA 0.207 4.547 4.340 -0.001 0.000 0.226 29 L C 0.979 177.800 176.870 -0.080 0.000 1.137 29 L CA 0.690 55.467 54.840 -0.106 0.000 0.863 29 L CB 0.044 42.023 42.059 -0.132 0.000 0.985 29 L HN 0.568 nan 8.230 nan 0.000 0.451 30 G N -0.139 108.605 108.800 -0.094 0.000 2.148 30 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.203 30 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.203 30 G C 0.176 175.041 174.900 -0.058 0.000 0.993 30 G CA -0.071 44.992 45.100 -0.063 0.000 0.661 30 G HN 0.447 nan 8.290 nan 0.000 0.518 31 A N -0.237 122.537 122.820 -0.077 0.000 2.306 31 A HA 0.772 5.091 4.320 -0.001 0.000 0.330 31 A C 0.148 177.698 177.584 -0.057 0.000 1.146 31 A CA -0.593 51.401 52.037 -0.072 0.000 0.827 31 A CB 0.703 19.643 19.000 -0.100 0.000 1.178 31 A HN 0.218 nan 8.150 nan 0.000 0.490 32 N N -0.005 118.672 118.700 -0.039 0.000 2.518 32 N HA 0.483 5.223 4.740 -0.001 0.000 0.283 32 N C -1.125 174.360 175.510 -0.043 0.000 1.119 32 N CA -0.032 53.026 53.050 0.014 0.000 0.983 32 N CB 1.654 40.209 38.487 0.114 0.000 1.139 32 N HN 0.303 nan 8.380 nan 0.000 0.465 33 V N 2.529 122.467 119.914 0.041 0.000 2.483 33 V HA 0.301 4.421 4.120 -0.001 0.000 0.297 33 V C -0.992 175.244 176.094 0.236 0.000 1.027 33 V CA -0.839 61.475 62.300 0.025 0.000 0.855 33 V CB 1.442 33.270 31.823 0.009 0.000 0.995 33 V HN 0.560 nan 8.190 nan 0.000 0.424 34 W N 6.330 127.616 121.300 -0.024 0.000 2.316 34 W HA 0.451 5.111 4.660 -0.000 0.000 0.339 34 W C -2.561 173.946 176.519 -0.019 0.000 1.002 34 W CA -3.597 53.734 57.345 -0.023 0.000 1.465 34 W CB 0.092 29.537 29.460 -0.026 0.000 1.300 34 W HN 0.340 nan 8.180 nan 0.000 0.378 35 P HA 0.033 nan 4.420 nan 0.000 0.266 35 P C -0.086 177.256 177.300 0.069 0.000 1.586 35 P CA -0.333 62.820 63.100 0.089 0.000 1.088 35 P CB 0.483 32.208 31.700 0.043 0.000 1.584 36 L N 4.235 125.509 121.223 0.085 0.000 2.375 36 L HA 0.283 4.622 4.340 -0.001 0.000 0.276 36 L C -0.192 176.717 176.870 0.064 0.000 1.162 36 L CA -0.246 54.638 54.840 0.072 0.000 0.991 36 L CB -1.139 40.962 42.059 0.071 0.000 1.315 36 L HN 0.068 nan 8.230 nan 0.000 0.431 37 N N 2.348 121.080 118.700 0.054 0.000 2.468 37 N HA 0.041 4.781 4.740 -0.001 0.000 0.265 37 N C 1.377 176.919 175.510 0.053 0.000 1.199 37 N CA 0.688 53.767 53.050 0.048 0.000 0.928 37 N CB 1.145 39.643 38.487 0.017 0.000 1.059 37 N HN 0.672 nan 8.380 nan 0.000 0.467 38 T N -1.620 112.946 114.554 0.021 0.000 2.985 38 T HA 0.054 4.404 4.350 -0.001 0.000 0.266 38 T C 0.946 175.611 174.700 -0.059 0.000 1.076 38 T CA 0.570 62.666 62.100 -0.007 0.000 1.135 38 T CB -0.139 68.712 68.868 -0.027 0.000 0.890 38 T HN 0.343 nan 8.240 nan 0.000 0.480 39 V N -1.662 118.184 119.914 -0.113 0.000 3.159 39 V HA 0.668 4.788 4.120 -0.001 0.000 0.308 39 V C -1.489 174.573 176.094 -0.053 0.000 1.190 39 V CA -1.424 60.757 62.300 -0.198 0.000 1.037 39 V CB 2.115 33.483 31.823 -0.758 0.000 1.060 39 V HN 0.273 nan 8.190 nan 0.000 0.437 40 Q N 1.910 121.759 119.800 0.082 0.000 2.523 40 Q HA 0.538 4.878 4.340 -0.001 0.000 0.251 40 Q C -2.114 174.123 176.000 0.395 0.000 1.033 40 Q CA -0.481 55.457 55.803 0.224 0.000 0.746 40 Q CB 1.017 29.902 28.738 0.246 0.000 1.189 40 Q HN 0.705 nan 8.270 nan 0.000 0.508 41 F N 0.678 120.646 119.950 0.030 0.000 2.432 41 F HA 0.271 4.798 4.527 -0.001 0.000 0.329 41 F C 1.696 177.495 175.800 -0.002 0.000 1.076 41 F CA -0.983 57.043 58.000 0.044 0.000 1.018 41 F CB 1.870 40.859 39.000 -0.018 0.000 1.201 41 F HN 0.690 nan 8.300 nan 0.000 0.489 42 S N 1.275 117.085 115.700 0.184 0.000 2.368 42 S HA -0.071 4.399 4.470 -0.001 0.000 0.225 42 S C 0.325 174.942 174.600 0.029 0.000 1.030 42 S CA 1.097 59.336 58.200 0.064 0.000 0.999 42 S CB -0.512 62.691 63.200 0.006 0.000 0.844 42 S HN 0.781 nan 8.310 nan 0.000 0.459 43 N N 0.184 118.909 118.700 0.041 0.000 3.020 43 N HA 0.122 4.862 4.740 -0.001 0.000 0.248 43 N C -0.950 174.589 175.510 0.049 0.000 1.480 43 N CA -0.736 52.295 53.050 -0.033 0.000 0.874 43 N CB 0.520 38.809 38.487 -0.329 0.000 1.433 43 N HN 0.545 nan 8.380 nan 0.000 0.530 44 H N -1.524 117.640 119.070 0.157 0.000 2.671 44 H HA 0.100 4.655 4.556 -0.001 0.000 0.372 44 H C 0.812 176.180 175.328 0.067 0.000 1.227 44 H CA 0.604 56.691 56.048 0.065 0.000 1.426 44 H CB 0.692 30.464 29.762 0.017 0.000 1.480 44 H HN 0.773 nan 8.280 nan 0.000 0.611 45 T N -0.787 113.777 114.554 0.016 0.000 2.915 45 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 45 T C 1.505 176.337 174.700 0.219 0.000 1.071 45 T CA 0.791 62.762 62.100 -0.215 0.000 1.132 45 T CB -0.159 68.364 68.868 -0.576 0.000 0.878 45 T HN 0.577 nan 8.240 nan 0.000 0.479 46 Q N -0.003 120.038 119.800 0.403 0.000 2.541 46 Q HA -0.002 4.338 4.340 -0.001 0.000 0.215 46 Q C 1.068 177.271 176.000 0.339 0.000 0.977 46 Q CA 0.750 56.752 55.803 0.332 0.000 0.934 46 Q CB -0.416 28.465 28.738 0.239 0.000 0.988 46 Q HN 0.759 nan 8.270 nan 0.000 0.521 47 Y N -0.449 120.023 120.300 0.286 0.000 2.519 47 Y HA 0.065 4.615 4.550 -0.001 0.000 0.287 47 Y C 1.826 177.818 175.900 0.154 0.000 1.128 47 Y CA 0.776 58.979 58.100 0.172 0.000 1.282 47 Y CB 0.418 38.927 38.460 0.081 0.000 1.027 47 Y HN 0.292 nan 8.280 nan 0.000 0.551 48 G N 0.587 109.622 108.800 0.391 0.000 2.176 48 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.253 48 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.253 48 G C 0.013 175.076 174.900 0.272 0.000 0.979 48 G CA 0.326 45.616 45.100 0.316 0.000 0.641 48 G HN 0.442 nan 8.290 nan 0.000 0.530 49 K N -1.619 118.983 120.400 0.338 0.000 2.572 49 K HA 0.658 4.978 4.320 -0.001 0.000 0.263 49 K C -0.768 175.963 176.600 0.218 0.000 0.932 49 K CA -0.878 55.435 56.287 0.043 0.000 0.838 49 K CB 1.368 33.833 32.500 -0.060 0.000 1.366 49 K HN 1.049 nan 8.250 nan 0.000 0.425 50 W N -0.372 120.838 121.300 -0.150 0.000 2.982 50 W HA 0.590 5.250 4.660 -0.001 0.000 0.344 50 W C -1.506 174.847 176.519 -0.276 0.000 1.215 50 W CA -0.583 56.629 57.345 -0.222 0.000 1.182 50 W CB 0.446 29.759 29.460 -0.245 0.000 1.437 50 W HN 0.857 nan 8.180 nan 0.000 0.570 51 T N -0.534 113.965 114.554 -0.092 0.000 2.883 51 T HA 0.933 5.282 4.350 -0.001 0.000 0.284 51 T C 0.280 174.933 174.700 -0.078 0.000 1.041 51 T CA -0.323 61.682 62.100 -0.158 0.000 1.007 51 T CB 1.088 69.895 68.868 -0.102 0.000 1.220 51 T HN 2.474 nan 8.240 nan 0.000 0.552 57 P HA -0.173 nan 4.420 nan 0.000 0.218 57 P C 1.336 178.282 177.300 -0.589 0.000 1.148 57 P CA 1.722 64.552 63.100 -0.451 0.000 0.822 57 P CB 0.086 31.382 31.700 -0.673 0.000 0.784 58 S N -1.640 113.814 115.700 -0.409 0.000 2.447 58 S HA -0.213 4.257 4.470 -0.001 0.000 0.233 58 S C 1.997 176.596 174.600 -0.001 0.000 1.006 58 S CA 1.140 59.267 58.200 -0.122 0.000 0.957 58 S CB -1.434 61.764 63.200 -0.002 0.000 0.773 58 S HN 0.282 nan 8.310 nan 0.000 0.507 59 H N 1.961 120.984 119.070 -0.078 0.000 2.389 59 H HA 0.126 4.682 4.556 -0.001 0.000 0.299 59 H C 1.775 177.091 175.328 -0.019 0.000 1.081 59 H CA 1.673 57.700 56.048 -0.035 0.000 1.345 59 H CB -0.451 29.291 29.762 -0.033 0.000 1.393 59 H HN 0.363 nan 8.280 nan 0.000 0.520 60 L N -0.351 120.829 121.223 -0.070 0.000 2.012 60 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 60 L C 2.535 179.360 176.870 -0.075 0.000 1.073 60 L CA 1.845 56.633 54.840 -0.086 0.000 0.748 60 L CB -0.949 41.108 42.059 -0.004 0.000 0.891 60 L HN 0.345 nan 8.230 nan 0.000 0.431 61 T N -0.448 114.116 114.554 0.017 0.000 2.720 61 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 61 T C 1.740 176.431 174.700 -0.015 0.000 1.037 61 T CA 1.798 63.932 62.100 0.055 0.000 1.144 61 T CB -0.238 68.743 68.868 0.188 0.000 0.864 61 T HN 0.584 nan 8.240 nan 0.000 0.444 62 E N 0.658 120.825 120.200 -0.056 0.000 2.152 62 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 62 E C 2.030 178.558 176.600 -0.120 0.000 0.983 62 E CA 0.646 57.004 56.400 -0.070 0.000 0.818 62 E CB -0.238 29.433 29.700 -0.047 0.000 0.758 62 E HN 0.261 nan 8.360 nan 0.000 0.467 63 I N 1.498 121.934 120.570 -0.222 0.000 2.208 63 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 63 I C 2.441 178.500 176.117 -0.097 0.000 1.097 63 I CA 0.835 62.014 61.300 -0.202 0.000 1.363 63 I CB -0.805 37.032 38.000 -0.273 0.000 1.051 63 I HN 0.147 nan 8.210 nan 0.000 0.413 64 V N 0.195 120.073 119.914 -0.061 0.000 2.515 64 V HA -0.267 3.853 4.120 -0.001 0.000 0.250 64 V C 2.484 178.571 176.094 -0.012 0.000 1.058 64 V CA 1.402 63.697 62.300 -0.008 0.000 1.064 64 V CB -0.612 31.220 31.823 0.015 0.000 0.675 64 V HN 0.376 nan 8.190 nan 0.000 0.461 65 Q N 0.228 120.013 119.800 -0.024 0.000 2.124 65 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 65 Q C 2.313 178.298 176.000 -0.026 0.000 0.977 65 Q CA 1.698 57.491 55.803 -0.018 0.000 0.850 65 Q CB -0.738 27.989 28.738 -0.017 0.000 0.901 65 Q HN 0.666 nan 8.270 nan 0.000 0.429 66 G N 0.285 109.058 108.800 -0.044 0.000 2.421 66 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 66 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 66 G C 1.365 176.229 174.900 -0.060 0.000 1.171 66 G CA 0.770 45.839 45.100 -0.051 0.000 0.775 66 G HN 0.322 nan 8.290 nan 0.000 0.543 67 I N 1.364 121.892 120.570 -0.070 0.000 2.226 67 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 67 I C 3.254 179.343 176.117 -0.046 0.000 1.100 67 I CA 1.013 62.255 61.300 -0.096 0.000 1.374 67 I CB -0.211 37.725 38.000 -0.107 0.000 1.057 67 I HN 0.250 nan 8.210 nan 0.000 0.413 68 A N 0.694 123.510 122.820 -0.007 0.000 1.969 68 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 68 A C 2.529 180.120 177.584 0.011 0.000 1.169 68 A CA 1.500 53.549 52.037 0.021 0.000 0.635 68 A CB -0.634 18.382 19.000 0.028 0.000 0.810 68 A HN 0.421 nan 8.150 nan 0.000 0.445 69 A N 0.614 123.430 122.820 -0.007 0.000 1.972 69 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 69 A C 1.865 179.443 177.584 -0.011 0.000 1.169 69 A CA 1.386 53.418 52.037 -0.009 0.000 0.635 69 A CB -0.754 18.237 19.000 -0.016 0.000 0.810 69 A HN 0.978 nan 8.150 nan 0.000 0.446 70 I N -4.798 115.758 120.570 -0.023 0.000 3.810 70 I HA 0.242 4.412 4.170 -0.001 0.000 0.322 70 I C 0.294 176.410 176.117 -0.001 0.000 1.288 70 I CA 0.482 61.767 61.300 -0.026 0.000 1.143 70 I CB -0.107 37.860 38.000 -0.055 0.000 1.012 70 I HN 0.101 nan 8.210 nan 0.000 0.423 71 D N 2.202 122.619 120.400 0.028 0.000 2.800 71 D HA -0.151 4.488 4.640 -0.001 0.000 0.232 71 D C 0.682 177.075 176.300 0.154 0.000 1.137 71 D CA 0.790 54.845 54.000 0.092 0.000 0.718 71 D CB -0.281 40.565 40.800 0.076 0.000 1.084 71 D HN 0.430 nan 8.370 nan 0.000 0.432 72 K N -0.489 119.941 120.400 0.051 0.000 2.402 72 K HA 0.203 4.523 4.320 -0.001 0.000 0.204 72 K C 1.709 178.302 176.600 -0.012 0.000 1.056 72 K CA -0.365 55.891 56.287 -0.051 0.000 1.069 72 K CB 0.184 32.578 32.500 -0.176 0.000 0.888 72 K HN 0.231 nan 8.250 nan 0.000 0.546 73 L N 1.738 123.019 121.223 0.096 0.000 2.131 73 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 73 L C 2.131 179.089 176.870 0.147 0.000 1.092 73 L CA 1.957 56.900 54.840 0.171 0.000 0.759 73 L CB -0.534 41.608 42.059 0.138 0.000 0.903 73 L HN 0.398 nan 8.230 nan 0.000 0.435 74 H N -3.189 115.951 119.070 0.116 0.000 2.545 74 H HA -0.050 4.506 4.556 -0.001 0.000 0.282 74 H C 1.834 177.225 175.328 0.105 0.000 1.020 74 H CA 1.240 57.341 56.048 0.088 0.000 1.243 74 H CB -0.823 28.974 29.762 0.058 0.000 1.377 74 H HN 0.392 nan 8.280 nan 0.000 0.581 75 T N -2.767 111.556 114.554 -0.385 0.000 3.081 75 T HA -0.022 4.327 4.350 -0.001 0.000 0.255 75 T C 0.936 175.633 174.700 -0.005 0.000 1.113 75 T CA 0.065 62.068 62.100 -0.161 0.000 1.082 75 T CB -1.016 67.788 68.868 -0.108 0.000 0.939 75 T HN 0.444 nan 8.240 nan 0.000 0.506 76 C N 2.760 122.053 119.300 -0.011 0.000 2.627 76 C HA 0.246 4.705 4.460 -0.001 0.000 0.404 76 C C 1.333 176.205 174.990 -0.197 0.000 1.340 76 C CA -0.474 58.354 59.018 -0.316 0.000 1.758 76 C CB -0.830 26.770 27.740 -0.232 0.000 2.501 76 C HN 0.473 nan 8.230 nan 0.000 0.588 77 D N 2.992 123.244 120.400 -0.247 0.000 2.327 77 D HA 0.234 4.874 4.640 -0.001 0.000 0.205 77 D C 0.547 176.786 176.300 -0.103 0.000 0.989 77 D CA 1.018 54.938 54.000 -0.133 0.000 0.873 77 D CB 0.537 41.264 40.800 -0.123 0.000 0.955 77 D HN 0.798 nan 8.370 nan 0.000 0.515 78 A N -0.051 122.678 122.820 -0.152 0.000 2.597 78 A HA 0.491 4.810 4.320 -0.001 0.000 0.292 78 A C -1.445 176.097 177.584 -0.070 0.000 1.057 78 A CA -0.583 51.417 52.037 -0.061 0.000 0.674 78 A CB 1.278 20.260 19.000 -0.029 0.000 1.278 78 A HN -0.116 nan 8.150 nan 0.000 0.416 79 V N 1.182 121.133 119.914 0.061 0.000 2.513 79 V HA 0.712 4.832 4.120 -0.001 0.000 0.299 79 V C -0.706 175.531 176.094 0.239 0.000 1.035 79 V CA -0.486 61.874 62.300 0.100 0.000 0.889 79 V CB 1.413 33.286 31.823 0.083 0.000 0.988 79 V HN 0.995 nan 8.190 nan 0.000 0.440 80 L N 4.913 126.234 121.223 0.164 0.000 2.385 80 L HA 0.891 5.231 4.340 -0.001 0.000 0.273 80 L C -0.136 176.856 176.870 0.205 0.000 0.990 80 L CA 0.284 55.226 54.840 0.170 0.000 0.821 80 L CB 2.150 44.194 42.059 -0.026 0.000 1.279 80 L HN 0.803 nan 8.230 nan 0.000 0.412 81 S N 2.426 118.302 115.700 0.294 0.000 2.599 81 S HA 1.004 5.473 4.470 -0.001 0.000 0.287 81 S C -0.343 174.389 174.600 0.220 0.000 1.105 81 S CA -0.003 58.357 58.200 0.267 0.000 0.899 81 S CB 1.818 65.256 63.200 0.396 0.000 1.100 81 S HN 1.024 nan 8.310 nan 0.000 0.482 82 G N 0.334 109.244 108.800 0.182 0.000 3.341 82 G HA2 0.325 4.284 3.960 -0.001 0.000 0.186 82 G HA3 0.325 4.284 3.960 -0.001 0.000 0.186 82 G C -1.127 173.889 174.900 0.193 0.000 1.430 82 G CA -0.506 44.693 45.100 0.166 0.000 0.961 82 G HN 0.804 nan 8.290 nan 0.000 0.767 83 Y N 1.758 122.098 120.300 0.067 0.000 2.526 83 Y HA 0.590 5.140 4.550 -0.001 0.000 0.330 83 Y C -0.292 175.646 175.900 0.063 0.000 1.156 83 Y CA -0.141 57.998 58.100 0.065 0.000 1.419 83 Y CB 0.351 38.817 38.460 0.011 0.000 1.250 83 Y HN 0.162 nan 8.280 nan 0.000 0.540 84 L N 6.397 127.204 121.223 -0.694 0.000 2.341 84 L HA 0.411 4.751 4.340 -0.001 0.000 0.278 84 L C 1.154 177.509 176.870 -0.859 0.000 1.005 84 L CA -0.325 54.170 54.840 -0.575 0.000 0.818 84 L CB 1.973 43.834 42.059 -0.330 0.000 1.259 84 L HN 0.925 nan 8.230 nan 0.000 0.418 85 G N 1.192 109.701 108.800 -0.485 0.000 2.408 85 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.215 85 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.215 85 G C 0.515 175.323 174.900 -0.154 0.000 1.156 85 G CA 0.827 45.787 45.100 -0.234 0.000 0.793 85 G HN 0.599 nan 8.290 nan 0.000 0.535 86 S N -2.403 113.187 115.700 -0.183 0.000 2.638 86 S HA 0.677 5.146 4.470 -0.001 0.000 0.274 86 S C 0.851 175.314 174.600 -0.229 0.000 1.157 86 S CA 0.254 58.369 58.200 -0.141 0.000 0.826 86 S CB 1.447 64.597 63.200 -0.083 0.000 1.139 86 S HN 0.536 nan 8.310 nan 0.000 0.474 87 A N 0.356 123.077 122.820 -0.166 0.000 1.968 87 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 87 A C 1.927 179.383 177.584 -0.213 0.000 1.169 87 A CA 1.526 53.439 52.037 -0.206 0.000 0.638 87 A CB -1.043 17.950 19.000 -0.011 0.000 0.812 87 A HN 0.945 nan 8.150 nan 0.000 0.446 88 E N -0.330 119.809 120.200 -0.102 0.000 2.077 88 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 88 E C 2.184 178.763 176.600 -0.035 0.000 0.989 88 E CA 1.312 57.702 56.400 -0.017 0.000 0.800 88 E CB -0.138 29.564 29.700 0.003 0.000 0.746 88 E HN 0.736 nan 8.360 nan 0.000 0.452 89 Q N -0.577 119.133 119.800 -0.150 0.000 2.061 89 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 89 Q C 2.201 178.064 176.000 -0.229 0.000 0.984 89 Q CA 1.377 57.080 55.803 -0.167 0.000 0.846 89 Q CB -0.291 28.335 28.738 -0.186 0.000 0.902 89 Q HN 0.401 nan 8.270 nan 0.000 0.421 90 G N 0.543 109.026 108.800 -0.528 0.000 2.446 90 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 90 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 90 G C 1.270 175.907 174.900 -0.439 0.000 1.168 90 G CA 1.062 45.579 45.100 -0.971 0.000 0.771 90 G HN 0.240 nan 8.290 nan 0.000 0.551 91 E N 0.176 120.237 120.200 -0.231 0.000 2.110 91 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 91 E C 2.205 178.775 176.600 -0.050 0.000 0.988 91 E CA 0.769 57.162 56.400 -0.011 0.000 0.804 91 E CB -0.391 29.300 29.700 -0.014 0.000 0.745 91 E HN 0.620 nan 8.360 nan 0.000 0.458 92 H N -0.687 118.326 119.070 -0.096 0.000 2.389 92 H HA -0.036 4.520 4.556 -0.001 0.000 0.299 92 H C 2.184 177.467 175.328 -0.075 0.000 1.081 92 H CA 1.395 57.399 56.048 -0.072 0.000 1.345 92 H CB 0.088 29.811 29.762 -0.065 0.000 1.393 92 H HN 0.217 nan 8.280 nan 0.000 0.520 93 I N 0.772 121.354 120.570 0.020 0.000 2.315 93 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 93 I C 2.308 178.361 176.117 -0.106 0.000 1.117 93 I CA 0.759 62.037 61.300 -0.038 0.000 1.404 93 I CB -0.086 37.895 38.000 -0.033 0.000 1.071 93 I HN 0.158 nan 8.210 nan 0.000 0.419 94 L N 0.071 121.260 121.223 -0.058 0.000 2.141 94 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 94 L C 2.652 179.465 176.870 -0.095 0.000 1.094 94 L CA 1.311 56.100 54.840 -0.084 0.000 0.763 94 L CB -1.122 40.965 42.059 0.047 0.000 0.908 94 L HN 0.306 nan 8.230 nan 0.000 0.437 95 G N 0.503 109.249 108.800 -0.091 0.000 2.418 95 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 95 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 95 G C 1.604 176.460 174.900 -0.073 0.000 1.158 95 G CA 0.561 45.602 45.100 -0.098 0.000 0.771 95 G HN 0.242 nan 8.290 nan 0.000 0.545 96 I N 0.289 120.820 120.570 -0.064 0.000 2.179 96 I HA -0.171 3.999 4.170 -0.001 0.000 0.242 96 I C 2.799 178.878 176.117 -0.064 0.000 1.088 96 I CA 0.566 61.839 61.300 -0.045 0.000 1.357 96 I CB -0.222 37.761 38.000 -0.028 0.000 1.051 96 I HN 0.027 nan 8.210 nan 0.000 0.409 97 V N 0.639 120.475 119.914 -0.130 0.000 2.332 97 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 97 V C 2.567 178.619 176.094 -0.070 0.000 1.055 97 V CA 1.884 64.097 62.300 -0.146 0.000 1.038 97 V CB -0.741 30.884 31.823 -0.328 0.000 0.651 97 V HN 0.363 nan 8.190 nan 0.000 0.450 98 R N -0.539 119.922 120.500 -0.066 0.000 2.073 98 R HA -0.229 4.111 4.340 -0.001 0.000 0.234 98 R C 2.471 178.761 176.300 -0.017 0.000 1.134 98 R CA 1.976 58.056 56.100 -0.034 0.000 0.952 98 R CB -0.352 29.924 30.300 -0.039 0.000 0.850 98 R HN 0.601 nan 8.270 nan 0.000 0.433 99 Q N 0.425 120.214 119.800 -0.018 0.000 2.084 99 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 99 Q C 1.962 177.974 176.000 0.019 0.000 0.978 99 Q CA 1.643 57.447 55.803 0.001 0.000 0.844 99 Q CB 0.121 28.860 28.738 0.001 0.000 0.898 99 Q HN 0.176 nan 8.270 nan 0.000 0.426 100 V N 1.123 121.047 119.914 0.017 0.000 2.343 100 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 100 V C 2.165 178.278 176.094 0.032 0.000 1.051 100 V CA 2.078 64.397 62.300 0.032 0.000 1.036 100 V CB -0.444 31.389 31.823 0.016 0.000 0.654 100 V HN 0.338 nan 8.190 nan 0.000 0.451 101 K N 0.015 120.427 120.400 0.020 0.000 2.148 101 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 101 K C 2.260 178.876 176.600 0.028 0.000 1.050 101 K CA 1.303 57.605 56.287 0.025 0.000 0.942 101 K CB -0.321 32.192 32.500 0.021 0.000 0.724 101 K HN 0.483 nan 8.250 nan 0.000 0.446 102 A N 1.292 124.127 122.820 0.024 0.000 1.930 102 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 102 A C 2.289 179.896 177.584 0.037 0.000 1.175 102 A CA 1.674 53.726 52.037 0.024 0.000 0.627 102 A CB -0.424 18.585 19.000 0.016 0.000 0.815 102 A HN 0.312 nan 8.150 nan 0.000 0.443 103 A N -0.700 122.153 122.820 0.054 0.000 1.930 103 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 103 A C 1.039 178.686 177.584 0.104 0.000 1.176 103 A CA 1.400 53.490 52.037 0.087 0.000 0.632 103 A CB -0.186 18.884 19.000 0.115 0.000 0.819 103 A HN 0.513 nan 8.150 nan 0.000 0.445 104 N N -1.142 117.607 118.700 0.081 0.000 2.609 104 N HA 0.333 5.073 4.740 -0.001 0.000 0.268 104 N C -2.729 172.809 175.510 0.047 0.000 1.106 104 N CA -2.022 51.073 53.050 0.074 0.000 0.823 104 N CB 1.482 40.013 38.487 0.074 0.000 1.263 104 N HN -0.188 nan 8.380 nan 0.000 0.533 105 P HA -0.104 nan 4.420 nan 0.000 0.223 105 P C 0.673 177.990 177.300 0.029 0.000 1.144 105 P CA 0.943 64.062 63.100 0.031 0.000 0.783 105 P CB 0.408 32.123 31.700 0.026 0.000 0.771 106 Q N -1.540 118.277 119.800 0.029 0.000 2.392 106 Q HA 0.344 4.684 4.340 -0.001 0.000 0.203 106 Q C 1.206 177.219 176.000 0.022 0.000 0.917 106 Q CA 0.306 56.123 55.803 0.024 0.000 0.939 106 Q CB -0.554 28.197 28.738 0.022 0.000 1.063 106 Q HN 0.358 nan 8.270 nan 0.000 0.516 107 A N 1.978 124.812 122.820 0.022 0.000 2.520 107 A HA 0.285 4.604 4.320 -0.001 0.000 0.235 107 A C 0.331 177.939 177.584 0.039 0.000 1.065 107 A CA 0.242 52.289 52.037 0.017 0.000 0.764 107 A CB 0.281 19.287 19.000 0.011 0.000 1.002 107 A HN 0.147 nan 8.150 nan 0.000 0.502 108 K N 0.617 121.047 120.400 0.050 0.000 2.259 108 K HA 0.354 4.673 4.320 -0.001 0.000 0.249 108 K C -1.468 175.234 176.600 0.170 0.000 0.942 108 K CA -0.491 55.848 56.287 0.087 0.000 0.816 108 K CB 1.833 34.371 32.500 0.063 0.000 1.155 108 K HN 0.648 nan 8.250 nan 0.000 0.428 109 Y N 2.336 122.659 120.300 0.038 0.000 2.342 109 Y HA 0.355 4.904 4.550 -0.001 0.000 0.338 109 Y C -1.402 174.557 175.900 0.099 0.000 0.965 109 Y CA -1.865 56.275 58.100 0.066 0.000 1.159 109 Y CB 0.390 38.883 38.460 0.055 0.000 1.157 109 Y HN 0.469 nan 8.280 nan 0.000 0.486 110 F N 7.376 127.242 119.950 -0.141 0.000 2.361 110 F HA 0.441 4.968 4.527 -0.000 0.000 0.364 110 F C -0.713 174.813 175.800 -0.457 0.000 1.120 110 F CA -1.097 56.742 58.000 -0.268 0.000 1.102 110 F CB 0.263 39.198 39.000 -0.107 0.000 1.183 110 F HN 0.656 nan 8.300 nan 0.000 0.476 111 C N 7.021 126.003 119.300 -0.531 0.000 2.281 111 C HA 0.423 4.883 4.460 -0.001 0.000 0.325 111 C C -0.513 174.443 174.990 -0.056 0.000 1.282 111 C CA -0.628 58.209 59.018 -0.303 0.000 1.640 111 C CB -0.238 27.248 27.740 -0.424 0.000 2.288 111 C HN 0.799 nan 8.230 nan 0.000 0.507 112 D N 7.530 128.020 120.400 0.150 0.000 2.443 112 D HA 0.315 4.955 4.640 -0.001 0.000 0.221 112 D C -2.096 174.188 176.300 -0.026 0.000 1.097 112 D CA -1.972 52.106 54.000 0.130 0.000 0.865 112 D CB 1.367 42.288 40.800 0.202 0.000 1.034 112 D HN 0.467 nan 8.370 nan 0.000 0.511 113 P HA 0.037 nan 4.420 nan 0.000 0.230 113 P C 0.333 177.430 177.300 -0.339 0.000 1.791 113 P CA -0.274 62.500 63.100 -0.543 0.000 1.020 113 P CB 0.142 31.561 31.700 -0.469 0.000 1.977 117 H N 0.076 119.168 119.070 0.035 0.000 2.572 117 H HA 0.819 5.375 4.556 -0.001 0.000 0.359 117 H C -1.562 173.776 175.328 0.017 0.000 1.134 117 H CA -1.178 54.892 56.048 0.037 0.000 1.187 117 H CB 1.822 31.612 29.762 0.048 0.000 1.597 117 H HN 0.461 nan 8.280 nan 0.000 0.524 118 P HA -0.267 nan 4.420 nan 0.000 0.216 118 P C 0.445 177.743 177.300 -0.003 0.000 1.157 118 P CA 2.437 65.520 63.100 -0.030 0.000 0.880 118 P CB 0.295 31.963 31.700 -0.053 0.000 0.791 119 E N -0.985 119.228 120.200 0.021 0.000 2.434 119 E HA 0.099 4.449 4.350 -0.001 0.000 0.207 119 E C 1.744 178.362 176.600 0.029 0.000 0.929 119 E CA 0.050 56.466 56.400 0.026 0.000 1.001 119 E CB -0.281 29.441 29.700 0.036 0.000 1.016 119 E HN 0.184 nan 8.360 nan 0.000 0.502 120 K N 0.961 121.382 120.400 0.034 0.000 2.243 120 K HA 0.226 4.545 4.320 -0.001 0.000 0.201 120 K C 0.943 177.565 176.600 0.036 0.000 1.051 120 K CA 0.521 56.830 56.287 0.037 0.000 0.970 120 K CB 0.247 32.771 32.500 0.040 0.000 0.755 120 K HN 0.213 nan 8.250 nan 0.000 0.465 121 G N 0.945 109.764 108.800 0.031 0.000 2.545 121 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.216 121 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.216 121 G C -0.580 174.346 174.900 0.042 0.000 1.314 121 G CA -0.530 44.589 45.100 0.032 0.000 0.906 121 G HN 0.268 nan 8.290 nan 0.000 0.563 122 C N 1.144 120.473 119.300 0.048 0.000 2.619 122 C HA 0.498 4.958 4.460 -0.001 0.000 0.389 122 C C 2.096 177.135 174.990 0.082 0.000 1.314 122 C CA 0.422 59.479 59.018 0.064 0.000 1.678 122 C CB -1.964 25.814 27.740 0.063 0.000 2.398 122 C HN 1.132 nan 8.230 nan 0.000 0.582 123 I N 5.716 126.345 120.570 0.099 0.000 3.904 123 I HA 0.321 4.490 4.170 -0.001 0.000 0.333 123 I C 0.314 176.547 176.117 0.193 0.000 1.361 123 I CA 0.121 61.492 61.300 0.118 0.000 1.116 123 I CB -0.702 37.348 38.000 0.084 0.000 1.028 123 I HN 0.375 nan 8.210 nan 0.000 0.398 124 V N -1.759 118.269 119.914 0.190 0.000 3.046 124 V HA 0.966 5.085 4.120 -0.001 0.000 0.316 124 V C 0.613 176.792 176.094 0.142 0.000 1.104 124 V CA -0.738 61.692 62.300 0.218 0.000 1.006 124 V CB 0.926 32.863 31.823 0.190 0.000 1.058 124 V HN 0.222 nan 8.190 nan 0.000 0.440 125 A N 2.258 125.145 122.820 0.112 0.000 2.429 125 A HA 0.540 4.859 4.320 -0.001 0.000 0.242 125 A C -0.911 176.718 177.584 0.074 0.000 1.088 125 A CA -0.413 51.674 52.037 0.083 0.000 0.784 125 A CB -0.439 18.596 19.000 0.058 0.000 1.038 125 A HN 0.885 nan 8.150 nan 0.000 0.501 126 P HA -0.056 nan 4.420 nan 0.000 0.220 126 P C 1.365 178.701 177.300 0.060 0.000 1.152 126 P CA 1.675 64.812 63.100 0.061 0.000 0.812 126 P CB -0.055 31.676 31.700 0.052 0.000 0.792 127 G N 0.191 109.023 108.800 0.053 0.000 2.448 127 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.218 127 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.218 127 G C 1.609 176.552 174.900 0.071 0.000 1.135 127 G CA 0.286 45.421 45.100 0.058 0.000 0.784 127 G HN 0.156 nan 8.290 nan 0.000 0.543 128 V N 1.365 121.307 119.914 0.046 0.000 2.379 128 V HA -0.052 4.067 4.120 -0.001 0.000 0.245 128 V C 3.271 179.447 176.094 0.137 0.000 1.044 128 V CA 1.800 64.119 62.300 0.032 0.000 1.036 128 V CB -0.669 31.145 31.823 -0.015 0.000 0.664 128 V HN 0.430 nan 8.190 nan 0.000 0.453 129 A N 0.476 123.385 122.820 0.148 0.000 1.883 129 A HA -0.301 4.018 4.320 -0.001 0.000 0.217 129 A C 2.205 179.857 177.584 0.114 0.000 1.186 129 A CA 2.304 54.440 52.037 0.165 0.000 0.624 129 A CB -0.586 18.478 19.000 0.107 0.000 0.822 129 A HN 0.622 nan 8.150 nan 0.000 0.444 130 E N -0.716 119.531 120.200 0.078 0.000 2.058 130 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 130 E C 1.682 178.279 176.600 -0.006 0.000 0.997 130 E CA 1.752 58.169 56.400 0.028 0.000 0.801 130 E CB -0.552 29.171 29.700 0.038 0.000 0.746 130 E HN 0.550 nan 8.360 nan 0.000 0.450 131 F N 0.717 120.623 119.950 -0.073 0.000 2.043 131 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 131 F C 2.081 177.817 175.800 -0.108 0.000 1.121 131 F CA 2.679 60.623 58.000 -0.093 0.000 1.199 131 F CB -0.749 38.146 39.000 -0.175 0.000 0.968 131 F HN 0.185 nan 8.300 nan 0.000 0.478 132 H N -1.015 117.991 119.070 -0.107 0.000 2.357 132 H HA -0.113 4.443 4.556 -0.001 0.000 0.301 132 H C 2.345 177.528 175.328 -0.243 0.000 1.082 132 H CA 1.760 57.664 56.048 -0.241 0.000 1.342 132 H CB -0.569 29.195 29.762 0.004 0.000 1.389 132 H HN 0.206 nan 8.280 nan 0.000 0.511 133 V N 0.387 120.276 119.914 -0.041 0.000 2.407 133 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 133 V C 2.329 178.323 176.094 -0.167 0.000 1.055 133 V CA 2.127 64.378 62.300 -0.082 0.000 1.049 133 V CB -0.278 31.515 31.823 -0.051 0.000 0.662 133 V HN 0.319 nan 8.190 nan 0.000 0.455 134 R N -2.029 118.298 120.500 -0.289 0.000 2.195 134 R HA 0.084 4.423 4.340 -0.001 0.000 0.197 134 R C 1.990 177.968 176.300 -0.537 0.000 0.990 134 R CA 0.878 56.719 56.100 -0.432 0.000 1.048 134 R CB 0.120 30.072 30.300 -0.580 0.000 0.997 134 R HN 0.675 nan 8.270 nan 0.000 0.502 135 H N -2.672 116.192 119.070 -0.342 0.000 2.381 135 H HA 0.287 4.843 4.556 -0.000 0.000 0.252 135 H C 1.701 176.789 175.328 -0.401 0.000 0.920 135 H CA 0.214 56.052 56.048 -0.350 0.000 1.100 135 H CB 0.253 29.825 29.762 -0.318 0.000 1.435 135 H HN 0.271 nan 8.280 nan 0.000 0.454 136 G N 1.492 109.888 108.800 -0.673 0.000 2.418 136 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 136 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 136 G C 1.643 176.542 174.900 -0.002 0.000 1.158 136 G CA 1.124 46.090 45.100 -0.223 0.000 0.771 136 G HN 0.202 nan 8.290 nan 0.000 0.545 137 L N 2.175 123.350 121.223 -0.079 0.000 1.970 137 L HA 0.023 4.363 4.340 -0.001 0.000 0.212 137 L C 0.052 176.900 176.870 -0.038 0.000 1.071 137 L CA 2.204 57.008 54.840 -0.060 0.000 0.751 137 L CB -1.270 40.745 42.059 -0.075 0.000 0.889 137 L HN 0.114 nan 8.230 nan 0.000 0.432 138 P HA -0.138 nan 4.420 nan 0.000 0.219 138 P C 1.322 178.644 177.300 0.037 0.000 1.146 138 P CA 2.024 65.122 63.100 -0.003 0.000 0.808 138 P CB -0.265 31.435 31.700 0.000 0.000 0.779 139 A N 0.263 123.134 122.820 0.086 0.000 1.970 139 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 139 A C 1.435 179.182 177.584 0.271 0.000 1.170 139 A CA 0.729 52.869 52.037 0.173 0.000 0.645 139 A CB -1.206 17.937 19.000 0.238 0.000 0.816 139 A HN 0.375 nan 8.150 nan 0.000 0.447 140 S N -0.018 115.777 115.700 0.159 0.000 2.568 140 S HA 0.136 4.605 4.470 -0.001 0.000 0.282 140 S C 0.066 174.624 174.600 -0.071 0.000 1.338 140 S CA 0.176 58.323 58.200 -0.088 0.000 1.045 140 S CB 0.812 63.823 63.200 -0.314 0.000 0.873 140 S HN 0.382 nan 8.310 nan 0.000 0.516 141 D N 1.016 121.350 120.400 -0.110 0.000 2.431 141 D HA 0.282 4.922 4.640 -0.001 0.000 0.227 141 D C 0.071 176.273 176.300 -0.162 0.000 1.030 141 D CA 0.661 54.615 54.000 -0.077 0.000 0.897 141 D CB 0.359 41.152 40.800 -0.011 0.000 1.058 141 D HN 0.523 nan 8.370 nan 0.000 0.500 142 I N 1.264 121.652 120.570 -0.303 0.000 2.533 142 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 142 I C -0.915 174.760 176.117 -0.736 0.000 1.056 142 I CA -0.704 60.307 61.300 -0.482 0.000 1.057 142 I CB 3.173 40.852 38.000 -0.536 0.000 1.240 142 I HN -0.233 nan 8.210 nan 0.000 0.423 143 I N 4.759 124.970 120.570 -0.598 0.000 2.647 143 I HA 0.762 4.932 4.170 -0.001 0.000 0.295 143 I C -0.705 175.165 176.117 -0.412 0.000 1.078 143 I CA -0.387 60.606 61.300 -0.510 0.000 1.048 143 I CB 1.986 39.802 38.000 -0.307 0.000 1.239 143 I HN 0.683 nan 8.210 nan 0.000 0.421 144 A N 8.360 131.007 122.820 -0.288 0.000 3.258 144 A HA 0.576 4.896 4.320 -0.001 0.000 0.318 144 A C -2.824 174.731 177.584 -0.049 0.000 0.990 144 A CA -1.245 50.726 52.037 -0.109 0.000 0.885 144 A CB -0.163 18.879 19.000 0.070 0.000 1.090 144 A HN 0.379 nan 8.150 nan 0.000 0.479 145 P HA 0.230 nan 4.420 nan 0.000 0.282 145 P C -0.464 176.813 177.300 -0.038 0.000 1.249 145 P CA -0.212 62.847 63.100 -0.068 0.000 0.806 145 P CB 1.240 32.882 31.700 -0.096 0.000 0.984 146 N N 2.349 121.037 118.700 -0.019 0.000 2.364 146 N HA 0.038 4.778 4.740 -0.001 0.000 0.264 146 N C 1.126 176.588 175.510 -0.079 0.000 1.263 146 N CA -0.644 52.399 53.050 -0.011 0.000 0.959 146 N CB -0.716 37.797 38.487 0.044 0.000 1.204 146 N HN 0.191 nan 8.380 nan 0.000 0.550 147 L N 0.016 121.156 121.223 -0.138 0.000 2.013 147 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 147 L C 1.813 178.615 176.870 -0.113 0.000 1.073 147 L CA 1.590 56.343 54.840 -0.145 0.000 0.753 147 L CB -0.600 41.343 42.059 -0.194 0.000 0.890 147 L HN 0.506 nan 8.230 nan 0.000 0.432 148 V N -0.315 119.540 119.914 -0.099 0.000 2.255 148 V HA -0.340 3.780 4.120 -0.001 0.000 0.247 148 V C 2.466 178.524 176.094 -0.060 0.000 1.051 148 V CA 2.256 64.515 62.300 -0.068 0.000 1.018 148 V CB -1.000 30.797 31.823 -0.042 0.000 0.641 148 V HN 0.508 nan 8.190 nan 0.000 0.445 149 E N 0.060 120.227 120.200 -0.055 0.000 2.160 149 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 149 E C 2.058 178.608 176.600 -0.083 0.000 0.991 149 E CA 1.353 57.717 56.400 -0.060 0.000 0.810 149 E CB -0.293 29.369 29.700 -0.064 0.000 0.742 149 E HN 0.458 nan 8.360 nan 0.000 0.466 150 L N 1.395 122.560 121.223 -0.097 0.000 2.141 150 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 150 L C 1.669 178.447 176.870 -0.152 0.000 1.094 150 L CA 1.754 56.523 54.840 -0.120 0.000 0.763 150 L CB -0.123 41.865 42.059 -0.118 0.000 0.908 150 L HN 0.038 nan 8.230 nan 0.000 0.437 151 E N -0.472 119.647 120.200 -0.135 0.000 2.107 151 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 151 E C 2.274 178.800 176.600 -0.122 0.000 0.982 151 E CA 1.381 57.689 56.400 -0.152 0.000 0.809 151 E CB -0.196 29.446 29.700 -0.096 0.000 0.756 151 E HN 0.529 nan 8.360 nan 0.000 0.459 152 I N 1.139 121.661 120.570 -0.081 0.000 2.226 152 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 152 I C 2.324 178.404 176.117 -0.061 0.000 1.100 152 I CA 1.036 62.306 61.300 -0.050 0.000 1.374 152 I CB -0.101 37.886 38.000 -0.023 0.000 1.057 152 I HN 0.094 nan 8.210 nan 0.000 0.413 153 L N 0.287 121.461 121.223 -0.082 0.000 2.027 153 L HA -0.226 4.114 4.340 -0.001 0.000 0.206 153 L C 2.752 179.560 176.870 -0.103 0.000 1.074 153 L CA 1.442 56.232 54.840 -0.085 0.000 0.745 153 L CB -0.578 41.425 42.059 -0.094 0.000 0.898 153 L HN 0.544 nan 8.230 nan 0.000 0.433 154 C N -1.583 117.620 119.300 -0.162 0.000 2.539 154 C HA 0.120 4.580 4.460 -0.001 0.000 0.268 154 C C 1.216 176.109 174.990 -0.162 0.000 1.395 154 C CA -0.344 58.548 59.018 -0.209 0.000 1.757 154 C CB -0.761 26.737 27.740 -0.404 0.000 1.851 154 C HN 0.671 nan 8.230 nan 0.000 0.545 155 E N 0.010 120.136 120.200 -0.123 0.000 3.070 155 E HA -0.240 4.110 4.350 -0.001 0.000 0.285 155 E C 0.082 176.710 176.600 0.046 0.000 0.972 155 E CA 1.237 57.619 56.400 -0.030 0.000 0.915 155 E CB -2.016 27.688 29.700 0.008 0.000 1.466 155 E HN 1.057 nan 8.360 nan 0.000 0.432 156 H N -2.839 116.218 119.070 -0.021 0.000 2.942 156 H HA 0.798 5.354 4.556 -0.000 0.000 0.316 156 H C -0.674 174.640 175.328 -0.023 0.000 1.323 156 H CA -0.510 55.526 56.048 -0.020 0.000 1.144 156 H CB 0.866 30.616 29.762 -0.020 0.000 1.866 156 H HN 0.056 nan 8.280 nan 0.000 0.545 157 A N 0.727 123.673 122.820 0.210 0.000 2.327 157 A HA 0.588 4.908 4.320 -0.001 0.000 0.283 157 A C -0.744 176.928 177.584 0.146 0.000 1.127 157 A CA -0.560 51.538 52.037 0.102 0.000 0.810 157 A CB 0.448 19.486 19.000 0.064 0.000 1.066 157 A HN 0.492 nan 8.150 nan 0.000 0.492 158 V N 3.530 123.461 119.914 0.028 0.000 2.407 158 V HA 0.305 4.424 4.120 -0.001 0.000 0.291 158 V C -0.084 176.005 176.094 -0.008 0.000 1.018 158 V CA -0.648 61.661 62.300 0.015 0.000 0.842 158 V CB 1.336 33.131 31.823 -0.046 0.000 0.996 158 V HN 0.982 nan 8.190 nan 0.000 0.426 159 N N 3.307 122.009 118.700 0.004 0.000 2.181 159 N HA 0.113 4.853 4.740 -0.001 0.000 0.207 159 N C -0.029 175.475 175.510 -0.010 0.000 1.182 159 N CA 0.018 53.064 53.050 -0.007 0.000 0.893 159 N CB 0.962 39.451 38.487 0.004 0.000 1.032 159 N HN 0.816 nan 8.380 nan 0.000 0.513 160 N N -1.478 117.216 118.700 -0.010 0.000 2.708 160 N HA 0.128 4.867 4.740 -0.001 0.000 0.257 160 N C 0.623 176.116 175.510 -0.029 0.000 1.373 160 N CA -0.613 52.434 53.050 -0.006 0.000 0.843 160 N CB 1.127 39.628 38.487 0.023 0.000 1.503 160 N HN -0.359 nan 8.380 nan 0.000 0.504 161 V N 0.737 120.620 119.914 -0.052 0.000 2.287 161 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 161 V C 1.985 178.060 176.094 -0.031 0.000 1.053 161 V CA 2.193 64.433 62.300 -0.100 0.000 1.027 161 V CB -0.832 30.840 31.823 -0.253 0.000 0.646 161 V HN 0.728 nan 8.190 nan 0.000 0.447 162 E N 0.134 120.339 120.200 0.009 0.000 2.204 162 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 162 E C 2.210 178.814 176.600 0.007 0.000 0.990 162 E CA 1.225 57.631 56.400 0.010 0.000 0.821 162 E CB -0.182 29.529 29.700 0.017 0.000 0.750 162 E HN 0.876 nan 8.360 nan 0.000 0.477 163 E N -0.679 119.527 120.200 0.011 0.000 2.385 163 E HA 0.054 4.403 4.350 -0.001 0.000 0.194 163 E C 1.788 178.402 176.600 0.023 0.000 1.013 163 E CA 0.674 57.093 56.400 0.030 0.000 0.866 163 E CB 0.108 29.837 29.700 0.049 0.000 0.832 163 E HN 0.172 nan 8.360 nan 0.000 0.500 164 A N 1.574 124.387 122.820 -0.011 0.000 1.929 164 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 164 A C 2.412 179.982 177.584 -0.024 0.000 1.176 164 A CA 0.958 52.975 52.037 -0.034 0.000 0.628 164 A CB -0.543 18.421 19.000 -0.060 0.000 0.816 164 A HN 0.156 nan 8.150 nan 0.000 0.444 165 V N 0.397 120.303 119.914 -0.013 0.000 2.307 165 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 165 V C 2.576 178.669 176.094 -0.001 0.000 1.045 165 V CA 1.918 64.214 62.300 -0.007 0.000 1.024 165 V CB -0.808 31.012 31.823 -0.006 0.000 0.651 165 V HN 0.563 nan 8.190 nan 0.000 0.449 166 L N 0.158 121.387 121.223 0.010 0.000 2.012 166 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 166 L C 2.763 179.654 176.870 0.034 0.000 1.073 166 L CA 1.734 56.588 54.840 0.023 0.000 0.748 166 L CB -0.914 41.165 42.059 0.033 0.000 0.891 166 L HN 0.369 nan 8.230 nan 0.000 0.431 167 A N 0.061 122.903 122.820 0.037 0.000 1.902 167 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 167 A C 2.541 180.101 177.584 -0.040 0.000 1.181 167 A CA 1.717 53.753 52.037 -0.001 0.000 0.623 167 A CB -0.680 18.276 19.000 -0.073 0.000 0.818 167 A HN 0.410 nan 8.150 nan 0.000 0.443 168 A N -0.391 122.406 122.820 -0.038 0.000 1.933 168 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 168 A C 2.212 179.775 177.584 -0.035 0.000 1.175 168 A CA 1.602 53.611 52.037 -0.047 0.000 0.628 168 A CB -0.430 18.546 19.000 -0.039 0.000 0.814 168 A HN 0.521 nan 8.150 nan 0.000 0.444 169 R N -0.452 120.038 120.500 -0.017 0.000 2.189 169 R HA -0.087 4.253 4.340 -0.001 0.000 0.223 169 R C 1.906 178.201 176.300 -0.009 0.000 1.092 169 R CA 1.375 57.468 56.100 -0.011 0.000 0.989 169 R CB -0.159 30.140 30.300 -0.003 0.000 0.876 169 R HN 0.696 nan 8.270 nan 0.000 0.457 170 E N 0.170 120.367 120.200 -0.004 0.000 2.152 170 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 170 E C 1.747 178.333 176.600 -0.024 0.000 0.983 170 E CA 0.817 57.217 56.400 0.001 0.000 0.818 170 E CB 0.091 29.808 29.700 0.028 0.000 0.758 170 E HN 0.310 nan 8.360 nan 0.000 0.467 171 L N 0.448 121.646 121.223 -0.043 0.000 2.109 171 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 171 L C 2.380 179.219 176.870 -0.052 0.000 1.086 171 L CA 0.722 55.527 54.840 -0.058 0.000 0.760 171 L CB -0.377 41.633 42.059 -0.081 0.000 0.910 171 L HN 0.138 nan 8.230 nan 0.000 0.437 172 I N 0.653 121.196 120.570 -0.045 0.000 2.264 172 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 172 I C 2.784 178.884 176.117 -0.028 0.000 1.111 172 I CA 1.155 62.431 61.300 -0.039 0.000 1.382 172 I CB -0.351 37.632 38.000 -0.030 0.000 1.060 172 I HN 0.215 nan 8.210 nan 0.000 0.418 173 A N -0.113 122.695 122.820 -0.021 0.000 2.019 173 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 173 A C 2.139 179.713 177.584 -0.017 0.000 1.164 173 A CA 1.211 53.240 52.037 -0.015 0.000 0.644 173 A CB -0.268 18.726 19.000 -0.009 0.000 0.805 173 A HN 0.409 nan 8.150 nan 0.000 0.449 174 Q N -1.568 118.217 119.800 -0.024 0.000 2.432 174 Q HA 0.178 4.517 4.340 -0.001 0.000 0.205 174 Q C 1.367 177.353 176.000 -0.023 0.000 0.945 174 Q CA 1.074 56.862 55.803 -0.025 0.000 0.924 174 Q CB 0.546 29.263 28.738 -0.035 0.000 1.016 174 Q HN 0.765 nan 8.270 nan 0.000 0.503 175 G N 0.453 109.238 108.800 -0.026 0.000 4.373 175 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.195 175 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.195 175 G C -2.421 172.461 174.900 -0.030 0.000 1.377 175 G CA -0.428 44.660 45.100 -0.020 0.000 0.858 175 G HN 0.184 nan 8.290 nan 0.000 0.307 176 P HA 0.314 nan 4.420 nan 0.000 0.269 176 P C -0.406 176.855 177.300 -0.064 0.000 1.209 176 P CA 0.455 63.506 63.100 -0.081 0.000 0.776 176 P CB 1.309 32.928 31.700 -0.135 0.000 0.876 177 Q N 0.933 120.697 119.800 -0.061 0.000 2.396 177 Q HA 0.299 4.639 4.340 -0.001 0.000 0.209 177 Q C 0.411 176.385 176.000 -0.043 0.000 0.906 177 Q CA 0.750 56.530 55.803 -0.038 0.000 0.927 177 Q CB 0.168 28.893 28.738 -0.021 0.000 1.069 177 Q HN 0.466 nan 8.270 nan 0.000 0.523 178 I N 0.258 120.781 120.570 -0.078 0.000 2.582 178 I HA 0.387 4.557 4.170 -0.001 0.000 0.292 178 I C -1.195 174.847 176.117 -0.125 0.000 1.066 178 I CA -1.193 60.060 61.300 -0.077 0.000 1.053 178 I CB 2.548 40.504 38.000 -0.074 0.000 1.241 178 I HN -0.293 nan 8.210 nan 0.000 0.421 179 V N 6.239 126.099 119.914 -0.090 0.000 2.487 179 V HA 0.401 4.521 4.120 -0.001 0.000 0.298 179 V C -0.665 175.383 176.094 -0.076 0.000 1.028 179 V CA -0.656 61.578 62.300 -0.111 0.000 0.860 179 V CB 2.146 33.919 31.823 -0.085 0.000 0.991 179 V HN 0.434 nan 8.190 nan 0.000 0.427 180 L N 6.406 127.571 121.223 -0.097 0.000 2.276 180 L HA 0.569 4.909 4.340 -0.001 0.000 0.286 180 L C -0.277 176.573 176.870 -0.034 0.000 1.024 180 L CA 0.032 54.851 54.840 -0.035 0.000 0.826 180 L CB 1.514 43.581 42.059 0.014 0.000 1.211 180 L HN 0.472 nan 8.230 nan 0.000 0.422 181 V N 6.673 126.567 119.914 -0.032 0.000 2.352 181 V HA 0.067 4.187 4.120 -0.001 0.000 0.253 181 V C 1.340 177.420 176.094 -0.024 0.000 1.083 181 V CA -0.117 62.156 62.300 -0.045 0.000 0.993 181 V CB -0.048 31.736 31.823 -0.065 0.000 1.111 181 V HN 0.905 nan 8.190 nan 0.000 0.490 182 K N 2.496 122.907 120.400 0.018 0.000 2.362 182 K HA -0.109 4.211 4.320 -0.001 0.000 0.200 182 K C 0.626 177.298 176.600 0.120 0.000 1.046 182 K CA 1.080 57.419 56.287 0.087 0.000 0.952 182 K CB 0.164 32.737 32.500 0.123 0.000 0.753 182 K HN 0.647 nan 8.250 nan 0.000 0.466 183 H N -0.124 118.863 119.070 -0.139 0.000 3.287 183 H HA 0.232 4.787 4.556 -0.000 0.000 0.329 183 H C -0.001 175.145 175.328 -0.304 0.000 1.130 183 H CA -1.036 54.798 56.048 -0.356 0.000 1.593 183 H CB 0.345 30.016 29.762 -0.151 0.000 1.916 183 H HN 0.053 nan 8.280 nan 0.000 0.503 184 L N 3.545 124.614 121.223 -0.257 0.000 2.056 184 L HA 0.085 4.424 4.340 -0.001 0.000 0.207 184 L C 1.943 178.596 176.870 -0.363 0.000 1.078 184 L CA 1.328 56.006 54.840 -0.270 0.000 0.749 184 L CB -0.612 41.313 42.059 -0.224 0.000 0.901 184 L HN 0.860 nan 8.230 nan 0.000 0.433 185 A N 0.194 122.755 122.820 -0.431 0.000 5.382 185 A HA -0.433 3.887 4.320 -0.001 0.000 0.307 185 A C 1.855 179.329 177.584 -0.184 0.000 1.937 185 A CA 1.846 53.660 52.037 -0.373 0.000 0.715 185 A CB -1.593 17.022 19.000 -0.642 0.000 1.293 185 A HN 0.434 nan 8.150 nan 0.000 0.374 186 R N 0.191 120.598 120.500 -0.154 0.000 2.119 186 R HA -0.128 4.212 4.340 -0.001 0.000 0.246 186 R C 2.166 178.420 176.300 -0.078 0.000 1.146 186 R CA 2.876 58.924 56.100 -0.087 0.000 0.962 186 R CB -0.761 29.494 30.300 -0.074 0.000 0.863 186 R HN 1.424 nan 8.270 nan 0.000 0.442 187 A N 0.470 123.226 122.820 -0.107 0.000 2.209 187 A HA 0.154 4.474 4.320 -0.001 0.000 0.212 187 A C 1.098 178.614 177.584 -0.114 0.000 1.158 187 A CA 0.734 52.717 52.037 -0.090 0.000 0.742 187 A CB -0.415 18.527 19.000 -0.096 0.000 0.790 187 A HN 0.551 nan 8.150 nan 0.000 0.472 188 G N -2.266 106.453 108.800 -0.136 0.000 2.588 188 G HA2 0.327 4.286 3.960 -0.001 0.000 0.278 188 G HA3 0.327 4.286 3.960 -0.001 0.000 0.278 188 G C 0.543 175.392 174.900 -0.084 0.000 1.307 188 G CA -0.225 44.762 45.100 -0.189 0.000 1.016 188 G HN 0.338 nan 8.290 nan 0.000 0.503 189 Y N -0.327 119.983 120.300 0.017 0.000 2.133 189 Y HA 0.043 4.593 4.550 -0.001 0.000 0.287 189 Y C 2.165 178.065 175.900 -0.000 0.000 1.134 189 Y CA 1.085 59.183 58.100 -0.004 0.000 1.133 189 Y CB 0.098 38.551 38.460 -0.012 0.000 0.987 189 Y HN 0.410 nan 8.280 nan 0.000 0.502 190 S N -0.537 115.263 115.700 0.166 0.000 2.532 190 S HA 0.596 5.065 4.470 -0.001 0.000 0.301 190 S C 0.653 175.287 174.600 0.057 0.000 1.083 190 S CA -0.335 57.922 58.200 0.096 0.000 1.025 190 S CB 1.921 65.176 63.200 0.092 0.000 1.056 190 S HN 0.278 nan 8.310 nan 0.000 0.494 191 R N 1.227 121.755 120.500 0.047 0.000 2.275 191 R HA 0.208 4.548 4.340 -0.001 0.000 0.199 191 R C 1.774 178.111 176.300 0.063 0.000 0.989 191 R CA 1.738 57.863 56.100 0.042 0.000 1.016 191 R CB -2.070 28.251 30.300 0.035 0.000 0.918 191 R HN 0.945 nan 8.270 nan 0.000 0.473 192 D N 0.498 120.935 120.400 0.061 0.000 2.162 192 D HA 0.040 4.680 4.640 -0.001 0.000 0.203 192 D C 1.448 177.793 176.300 0.076 0.000 0.967 192 D CA 0.726 54.765 54.000 0.065 0.000 0.840 192 D CB -0.061 40.771 40.800 0.054 0.000 0.972 192 D HN 0.589 nan 8.370 nan 0.000 0.482 193 R N -1.930 118.612 120.500 0.070 0.000 2.553 193 R HA 0.602 4.942 4.340 -0.001 0.000 0.263 193 R C -1.245 175.108 176.300 0.088 0.000 1.066 193 R CA -0.728 55.412 56.100 0.067 0.000 1.135 193 R CB 1.321 31.648 30.300 0.045 0.000 1.148 193 R HN 0.319 nan 8.270 nan 0.000 0.558 194 F N 1.128 121.032 119.950 -0.077 0.000 2.361 194 F HA 0.265 4.792 4.527 -0.000 0.000 0.364 194 F C 0.053 175.778 175.800 -0.126 0.000 1.117 194 F CA -0.097 57.845 58.000 -0.097 0.000 1.071 194 F CB 0.862 39.765 39.000 -0.161 0.000 1.188 194 F HN 0.420 nan 8.300 nan 0.000 0.464 198 L N 3.930 125.215 121.223 0.103 0.000 2.377 198 L HA 0.729 5.069 4.340 -0.001 0.000 0.270 198 L C -1.060 175.901 176.870 0.152 0.000 0.991 198 L CA -0.262 54.642 54.840 0.105 0.000 0.851 198 L CB 1.688 43.810 42.059 0.105 0.000 1.218 198 L HN 0.246 nan 8.230 nan 0.000 0.420 199 V N 2.978 122.939 119.914 0.078 0.000 2.628 199 V HA 0.824 4.944 4.120 -0.001 0.000 0.306 199 V C 0.267 176.391 176.094 0.049 0.000 1.045 199 V CA -0.274 62.071 62.300 0.074 0.000 0.905 199 V CB 2.057 33.897 31.823 0.029 0.000 0.997 199 V HN 0.823 nan 8.190 nan 0.000 0.436 200 T N 0.313 114.905 114.554 0.062 0.000 2.888 200 T HA 0.706 5.056 4.350 -0.001 0.000 0.288 200 T C 1.071 175.788 174.700 0.028 0.000 1.063 200 T CA 0.032 62.157 62.100 0.042 0.000 1.010 200 T CB 1.930 70.834 68.868 0.060 0.000 1.214 200 T HN 0.784 nan 8.240 nan 0.000 0.533 201 A N 0.309 123.140 122.820 0.018 0.000 1.940 201 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 201 A C 1.718 179.311 177.584 0.015 0.000 1.176 201 A CA 1.746 53.790 52.037 0.011 0.000 0.631 201 A CB -0.835 18.169 19.000 0.007 0.000 0.814 201 A HN 0.861 nan 8.150 nan 0.000 0.446 202 D N -1.000 119.415 120.400 0.026 0.000 2.379 202 D HA 0.178 4.818 4.640 -0.001 0.000 0.208 202 D C 0.244 176.561 176.300 0.028 0.000 1.065 202 D CA 0.279 54.294 54.000 0.024 0.000 0.848 202 D CB 0.499 41.319 40.800 0.033 0.000 0.949 202 D HN 0.604 nan 8.370 nan 0.000 0.509 203 E N -0.338 119.892 120.200 0.050 0.000 2.416 203 E HA 0.725 5.075 4.350 -0.001 0.000 0.273 203 E C -1.373 175.251 176.600 0.040 0.000 0.935 203 E CA -0.963 55.466 56.400 0.048 0.000 0.784 203 E CB 2.949 32.760 29.700 0.185 0.000 1.301 203 E HN -0.070 nan 8.360 nan 0.000 0.454 204 A N 1.711 124.483 122.820 -0.080 0.000 2.442 204 A HA 0.537 4.857 4.320 -0.001 0.000 0.284 204 A C -2.111 175.359 177.584 -0.190 0.000 1.058 204 A CA -0.577 51.436 52.037 -0.040 0.000 0.738 204 A CB 0.466 19.441 19.000 -0.043 0.000 1.242 204 A HN 0.529 nan 8.150 nan 0.000 0.421 205 W N 1.901 123.229 121.300 0.047 0.000 2.666 205 W HA 0.624 5.284 4.660 -0.000 0.000 0.334 205 W C 0.240 176.814 176.519 0.091 0.000 1.051 205 W CA 0.002 57.388 57.345 0.067 0.000 1.224 205 W CB 1.375 30.863 29.460 0.046 0.000 1.405 205 W HN 0.759 nan 8.180 nan 0.000 0.513 206 H N 3.735 122.940 119.070 0.225 0.000 2.622 206 H HA 0.750 5.305 4.556 -0.001 0.000 0.363 206 H C -1.428 173.985 175.328 0.142 0.000 1.151 206 H CA -0.701 55.421 56.048 0.124 0.000 1.184 206 H CB 2.086 31.891 29.762 0.072 0.000 1.643 206 H HN 0.644 nan 8.280 nan 0.000 0.531 207 I N 1.900 122.112 120.570 -0.597 0.000 2.984 207 I HA 0.301 4.471 4.170 -0.001 0.000 0.303 207 I C -1.435 174.439 176.117 -0.405 0.000 1.381 207 I CA -0.301 60.833 61.300 -0.276 0.000 0.988 207 I CB 2.214 40.167 38.000 -0.079 0.000 1.307 207 I HN 0.581 nan 8.210 nan 0.000 0.460 208 S N 3.129 118.710 115.700 -0.198 0.000 2.607 208 S HA 0.900 5.370 4.470 -0.001 0.000 0.273 208 S C -1.648 172.726 174.600 -0.376 0.000 1.148 208 S CA -0.652 57.429 58.200 -0.197 0.000 0.833 208 S CB 1.803 64.977 63.200 -0.043 0.000 1.130 208 S HN 0.768 nan 8.310 nan 0.000 0.470 209 R N 0.663 120.894 120.500 -0.448 0.000 2.710 209 R HA 0.704 5.044 4.340 -0.001 0.000 0.270 209 R C -3.327 172.684 176.300 -0.481 0.000 1.021 209 R CA -1.807 53.730 56.100 -0.939 0.000 0.889 209 R CB -0.102 29.318 30.300 -1.467 0.000 1.243 209 R HN 0.367 nan 8.270 nan 0.000 0.464 210 P HA 0.069 nan 4.420 nan 0.000 0.269 210 P C -0.458 176.830 177.300 -0.020 0.000 1.209 210 P CA -0.255 62.745 63.100 -0.167 0.000 0.776 210 P CB 0.506 32.155 31.700 -0.086 0.000 0.876 211 L N 2.345 123.603 121.223 0.058 0.000 2.397 211 L HA 0.226 4.566 4.340 -0.001 0.000 0.271 211 L C 0.053 176.970 176.870 0.077 0.000 1.148 211 L CA -0.558 54.341 54.840 0.098 0.000 0.825 211 L CB 0.772 42.902 42.059 0.118 0.000 1.117 211 L HN 0.094 nan 8.230 nan 0.000 0.456 212 V N 1.917 121.862 119.914 0.052 0.000 2.398 212 V HA 0.136 4.256 4.120 -0.001 0.000 0.286 212 V C -0.184 175.801 176.094 -0.181 0.000 1.026 212 V CA -0.726 61.517 62.300 -0.095 0.000 0.868 212 V CB 1.688 33.397 31.823 -0.191 0.000 0.982 212 V HN 0.613 nan 8.190 nan 0.000 0.443 213 D N 3.211 123.481 120.400 -0.218 0.000 2.339 213 D HA 0.232 4.872 4.640 -0.001 0.000 0.256 213 D C 0.001 176.131 176.300 -0.284 0.000 1.214 213 D CA 0.262 54.173 54.000 -0.147 0.000 0.877 213 D CB 0.551 41.304 40.800 -0.079 0.000 1.111 213 D HN 0.419 nan 8.370 nan 0.000 0.478 214 F N 1.983 121.944 119.950 0.019 0.000 2.746 214 F HA 0.315 4.842 4.527 -0.001 0.000 0.320 214 F C 1.613 177.430 175.800 0.028 0.000 1.097 214 F CA 0.220 58.234 58.000 0.023 0.000 1.195 214 F CB 0.493 39.510 39.000 0.028 0.000 1.056 214 F HN 0.620 nan 8.300 nan 0.000 0.562 218 Q N 2.882 122.752 119.800 0.117 0.000 2.293 218 Q HA 0.270 4.609 4.340 -0.001 0.000 0.263 218 Q C -2.251 173.655 176.000 -0.157 0.000 1.002 218 Q CA -1.466 54.319 55.803 -0.031 0.000 0.910 218 Q CB 0.897 29.632 28.738 -0.005 0.000 1.185 218 Q HN 0.107 nan 8.270 nan 0.000 0.401 219 P HA -0.059 nan 4.420 nan 0.000 0.265 219 P C -1.084 175.922 177.300 -0.491 0.000 1.193 219 P CA -0.023 62.715 63.100 -0.602 0.000 0.765 219 P CB 0.582 31.834 31.700 -0.745 0.000 0.823 220 V N 2.432 121.993 119.914 -0.589 0.000 2.644 220 V HA 0.541 4.661 4.120 -0.001 0.000 0.295 220 V C 1.413 177.285 176.094 -0.370 0.000 1.053 220 V CA 1.064 63.046 62.300 -0.529 0.000 0.987 220 V CB 0.540 31.807 31.823 -0.927 0.000 1.006 220 V HN 0.965 nan 8.190 nan 0.000 0.472 221 G N 2.881 111.522 108.800 -0.264 0.000 2.179 221 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 221 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 221 G C 0.565 175.375 174.900 -0.149 0.000 0.990 221 G CA 0.176 45.169 45.100 -0.177 0.000 0.646 221 G HN 0.575 nan 8.290 nan 0.000 0.517 222 V N 1.242 121.053 119.914 -0.172 0.000 2.287 222 V HA -0.044 4.075 4.120 -0.001 0.000 0.248 222 V C 3.078 179.106 176.094 -0.109 0.000 1.053 222 V CA 3.325 65.525 62.300 -0.166 0.000 1.027 222 V CB -1.019 30.671 31.823 -0.222 0.000 0.646 222 V HN 0.728 nan 8.190 nan 0.000 0.447 223 G N -0.536 108.223 108.800 -0.068 0.000 2.422 223 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 223 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 223 G C 1.236 176.121 174.900 -0.024 0.000 1.146 223 G CA 0.937 46.031 45.100 -0.012 0.000 0.769 223 G HN 0.517 nan 8.290 nan 0.000 0.547 224 D N 0.377 120.749 120.400 -0.048 0.000 2.117 224 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 224 D C 2.767 179.017 176.300 -0.083 0.000 0.987 224 D CA 0.842 54.810 54.000 -0.053 0.000 0.829 224 D CB -0.350 40.421 40.800 -0.048 0.000 0.961 224 D HN 0.235 nan 8.370 nan 0.000 0.460 225 V N 1.086 120.948 119.914 -0.087 0.000 2.379 225 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 225 V C 2.517 178.546 176.094 -0.108 0.000 1.044 225 V CA 1.720 63.960 62.300 -0.100 0.000 1.036 225 V CB -0.824 30.940 31.823 -0.098 0.000 0.664 225 V HN 0.191 nan 8.190 nan 0.000 0.453 226 T N -0.060 114.444 114.554 -0.082 0.000 2.684 226 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 226 T C 2.162 176.821 174.700 -0.069 0.000 1.036 226 T CA 1.990 64.056 62.100 -0.055 0.000 1.148 226 T CB -0.286 68.580 68.868 -0.004 0.000 0.863 226 T HN 0.476 nan 8.240 nan 0.000 0.436 227 S N 0.802 116.448 115.700 -0.090 0.000 2.356 227 S HA -0.019 4.451 4.470 -0.001 0.000 0.223 227 S C 2.457 176.706 174.600 -0.584 0.000 1.032 227 S CA 1.133 59.186 58.200 -0.244 0.000 1.005 227 S CB -0.896 62.192 63.200 -0.185 0.000 0.867 227 S HN 0.641 nan 8.310 nan 0.000 0.449 228 G N 1.924 110.493 108.800 -0.386 0.000 2.433 228 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 228 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 228 G C 1.340 176.067 174.900 -0.290 0.000 1.186 228 G CA 0.713 45.602 45.100 -0.352 0.000 0.779 228 G HN 0.428 nan 8.290 nan 0.000 0.543 229 L N -0.238 120.853 121.223 -0.220 0.000 2.046 229 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 229 L C 2.723 179.485 176.870 -0.179 0.000 1.077 229 L CA 0.635 55.353 54.840 -0.204 0.000 0.747 229 L CB -0.557 41.382 42.059 -0.200 0.000 0.896 229 L HN 0.235 nan 8.230 nan 0.000 0.432 230 L N 0.072 121.215 121.223 -0.134 0.000 2.012 230 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 230 L C 2.356 179.216 176.870 -0.016 0.000 1.073 230 L CA 1.680 56.499 54.840 -0.033 0.000 0.748 230 L CB -0.634 41.487 42.059 0.104 0.000 0.891 230 L HN 0.137 nan 8.230 nan 0.000 0.431 231 L N -1.176 119.967 121.223 -0.134 0.000 2.017 231 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 231 L C 2.400 179.218 176.870 -0.086 0.000 1.073 231 L CA 1.915 56.702 54.840 -0.088 0.000 0.745 231 L CB -0.842 41.013 42.059 -0.339 0.000 0.894 231 L HN 0.125 nan 8.230 nan 0.000 0.432 232 V N 0.073 119.903 119.914 -0.139 0.000 2.255 232 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 232 V C 2.759 178.803 176.094 -0.085 0.000 1.051 232 V CA 1.962 64.191 62.300 -0.118 0.000 1.018 232 V CB -0.793 30.944 31.823 -0.144 0.000 0.641 232 V HN 0.429 nan 8.190 nan 0.000 0.445 233 K N -0.037 120.308 120.400 -0.090 0.000 2.044 233 K HA -0.148 4.172 4.320 -0.001 0.000 0.210 233 K C 2.097 178.679 176.600 -0.029 0.000 1.049 233 K CA 1.548 57.800 56.287 -0.057 0.000 0.927 233 K CB -0.829 31.634 32.500 -0.061 0.000 0.713 233 K HN 0.400 nan 8.250 nan 0.000 0.443 234 L N 0.656 121.870 121.223 -0.015 0.000 2.046 234 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 234 L C 2.526 179.393 176.870 -0.005 0.000 1.077 234 L CA 0.951 55.791 54.840 -0.000 0.000 0.747 234 L CB -0.505 41.573 42.059 0.031 0.000 0.896 234 L HN 0.088 nan 8.230 nan 0.000 0.432 235 L N -0.684 120.531 121.223 -0.012 0.000 2.131 235 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 235 L C 2.315 179.171 176.870 -0.023 0.000 1.092 235 L CA 1.174 56.001 54.840 -0.021 0.000 0.759 235 L CB -0.379 41.656 42.059 -0.040 0.000 0.903 235 L HN 0.377 nan 8.230 nan 0.000 0.435 236 Q N -0.304 119.481 119.800 -0.026 0.000 2.482 236 Q HA 0.044 4.384 4.340 -0.001 0.000 0.209 236 Q C 1.237 177.231 176.000 -0.011 0.000 0.961 236 Q CA 0.522 56.314 55.803 -0.020 0.000 0.945 236 Q CB 0.301 29.026 28.738 -0.021 0.000 1.012 236 Q HN 0.606 nan 8.270 nan 0.000 0.515 237 G N 0.485 109.279 108.800 -0.011 0.000 2.136 237 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.242 237 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.242 237 G C 0.196 175.089 174.900 -0.011 0.000 0.989 237 G CA -0.005 45.090 45.100 -0.008 0.000 0.682 237 G HN 0.520 nan 8.290 nan 0.000 0.522 238 A N 0.225 123.036 122.820 -0.015 0.000 2.386 238 A HA 0.734 5.054 4.320 -0.001 0.000 0.248 238 A C 1.217 178.775 177.584 -0.042 0.000 1.082 238 A CA 1.064 53.087 52.037 -0.022 0.000 0.789 238 A CB 0.187 19.178 19.000 -0.015 0.000 1.025 238 A HN 1.832 nan 8.150 nan 0.000 0.490 239 T N -0.180 114.336 114.554 -0.065 0.000 2.754 239 T HA 0.355 4.705 4.350 -0.001 0.000 0.286 239 T C 1.277 175.875 174.700 -0.170 0.000 0.997 239 T CA -0.178 61.862 62.100 -0.100 0.000 0.982 239 T CB 0.160 68.959 68.868 -0.116 0.000 1.027 239 T HN 0.400 nan 8.240 nan 0.000 0.529 240 L N 0.079 121.159 121.223 -0.239 0.000 2.042 240 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 240 L C 3.237 179.768 176.870 -0.565 0.000 1.076 240 L CA 1.654 56.288 54.840 -0.344 0.000 0.749 240 L CB -0.675 41.180 42.059 -0.341 0.000 0.893 240 L HN 0.825 nan 8.230 nan 0.000 0.432 241 Q N 0.342 119.632 119.800 -0.851 0.000 2.046 241 Q HA -0.230 4.110 4.340 -0.001 0.000 0.200 241 Q C 2.084 177.889 176.000 -0.325 0.000 0.975 241 Q CA 1.685 56.985 55.803 -0.837 0.000 0.836 241 Q CB 0.073 28.265 28.738 -0.911 0.000 0.896 241 Q HN 0.509 nan 8.270 nan 0.000 0.428 242 E N 0.139 120.207 120.200 -0.219 0.000 2.051 242 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 242 E C 1.934 178.518 176.600 -0.027 0.000 0.991 242 E CA 1.065 57.418 56.400 -0.078 0.000 0.799 242 E CB -0.183 29.486 29.700 -0.052 0.000 0.748 242 E HN 0.471 nan 8.360 nan 0.000 0.449 243 A N 1.185 123.965 122.820 -0.066 0.000 1.865 243 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 243 A C 2.197 179.773 177.584 -0.014 0.000 1.191 243 A CA 1.304 53.324 52.037 -0.030 0.000 0.623 243 A CB -0.723 18.249 19.000 -0.046 0.000 0.826 243 A HN 0.234 nan 8.150 nan 0.000 0.444 244 L N 0.024 121.215 121.223 -0.053 0.000 2.046 244 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 244 L C 2.249 179.140 176.870 0.034 0.000 1.077 244 L CA 2.434 57.265 54.840 -0.016 0.000 0.747 244 L CB -0.632 41.402 42.059 -0.042 0.000 0.896 244 L HN 0.544 nan 8.230 nan 0.000 0.432 245 E N -1.636 118.589 120.200 0.041 0.000 2.051 245 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 245 E C 2.064 178.777 176.600 0.189 0.000 0.991 245 E CA 1.381 57.846 56.400 0.109 0.000 0.799 245 E CB -0.259 29.508 29.700 0.112 0.000 0.748 245 E HN 0.704 nan 8.360 nan 0.000 0.449 246 H N 0.012 119.112 119.070 0.049 0.000 2.326 246 H HA -0.096 4.459 4.556 -0.001 0.000 0.301 246 H C 2.181 177.540 175.328 0.052 0.000 1.081 246 H CA 1.115 57.195 56.048 0.053 0.000 1.334 246 H CB 0.264 30.038 29.762 0.021 0.000 1.385 246 H HN -0.036 nan 8.280 nan 0.000 0.504 247 V N 0.529 120.497 119.914 0.089 0.000 2.332 247 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 247 V C 2.434 178.568 176.094 0.067 0.000 1.055 247 V CA 2.267 64.567 62.300 -0.001 0.000 1.038 247 V CB -0.747 31.062 31.823 -0.024 0.000 0.651 247 V HN 0.595 nan 8.190 nan 0.000 0.450 248 T N 0.398 115.012 114.554 0.101 0.000 2.674 248 T HA -0.181 4.168 4.350 -0.001 0.000 0.265 248 T C 2.054 176.881 174.700 0.212 0.000 1.039 248 T CA 1.749 63.906 62.100 0.096 0.000 1.150 248 T CB -0.479 68.430 68.868 0.069 0.000 0.864 248 T HN 0.585 nan 8.240 nan 0.000 0.427 249 A N 1.414 124.441 122.820 0.346 0.000 1.898 249 A HA 0.238 4.558 4.320 -0.001 0.000 0.216 249 A C 2.666 180.451 177.584 0.334 0.000 1.181 249 A CA 1.734 54.047 52.037 0.460 0.000 0.620 249 A CB -1.138 18.070 19.000 0.347 0.000 0.819 249 A HN 0.501 nan 8.150 nan 0.000 0.442 250 A N -0.497 122.482 122.820 0.265 0.000 1.908 250 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 250 A C 2.229 179.867 177.584 0.089 0.000 1.181 250 A CA 1.909 54.050 52.037 0.174 0.000 0.627 250 A CB -0.955 18.116 19.000 0.118 0.000 0.818 250 A HN 0.398 nan 8.150 nan 0.000 0.445 251 V N -1.576 118.374 119.914 0.060 0.000 2.358 251 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 251 V C 2.346 178.443 176.094 0.005 0.000 1.047 251 V CA 2.011 64.307 62.300 -0.007 0.000 1.035 251 V CB -0.975 30.817 31.823 -0.053 0.000 0.658 251 V HN 0.701 nan 8.190 nan 0.000 0.452 252 Y N 1.252 121.524 120.300 -0.048 0.000 2.181 252 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 252 Y C 2.605 178.473 175.900 -0.054 0.000 1.146 252 Y CA 1.701 59.760 58.100 -0.067 0.000 1.164 252 Y CB -0.155 38.312 38.460 0.012 0.000 0.982 252 Y HN 0.267 nan 8.280 nan 0.000 0.515 253 E N 0.711 120.898 120.200 -0.022 0.000 2.085 253 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 253 E C 1.232 177.759 176.600 -0.122 0.000 0.994 253 E CA 1.146 57.495 56.400 -0.086 0.000 0.801 253 E CB -0.545 29.197 29.700 0.069 0.000 0.743 253 E HN 0.468 nan 8.360 nan 0.000 0.453 257 T N 1.811 116.306 114.554 -0.097 0.000 2.746 257 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 257 T C 1.733 176.436 174.700 0.006 0.000 1.039 257 T CA 2.868 64.948 62.100 -0.034 0.000 1.142 257 T CB -0.488 68.366 68.868 -0.024 0.000 0.866 257 T HN 0.745 nan 8.240 nan 0.000 0.444 258 T N 2.052 116.629 114.554 0.038 0.000 2.708 258 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 258 T C 2.046 176.864 174.700 0.196 0.000 1.037 258 T CA 0.922 63.097 62.100 0.124 0.000 1.146 258 T CB -0.130 68.828 68.868 0.150 0.000 0.865 258 T HN 0.126 nan 8.240 nan 0.000 0.435 259 K N 1.801 122.286 120.400 0.141 0.000 1.991 259 K HA 0.083 4.403 4.320 -0.001 0.000 0.212 259 K C 1.473 178.064 176.600 -0.014 0.000 1.049 259 K CA 1.103 57.362 56.287 -0.046 0.000 0.932 259 K CB -0.980 31.330 32.500 -0.316 0.000 0.717 259 K HN 0.373 nan 8.250 nan 0.000 0.441 263 E N -0.217 120.085 120.200 0.170 0.000 2.212 263 E HA 0.177 4.527 4.350 -0.001 0.000 0.270 263 E C -0.492 176.242 176.600 0.223 0.000 0.956 263 E CA -0.431 56.077 56.400 0.180 0.000 0.825 263 E CB 1.393 31.172 29.700 0.132 0.000 1.167 263 E HN 0.190 nan 8.360 nan 0.000 0.400 264 Y N 1.618 121.955 120.300 0.061 0.000 2.397 264 Y HA 0.074 4.624 4.550 -0.001 0.000 0.292 264 Y C 0.395 176.280 175.900 -0.026 0.000 1.115 264 Y CA 0.757 58.849 58.100 -0.014 0.000 1.208 264 Y CB 0.676 39.122 38.460 -0.025 0.000 1.046 264 Y HN 0.319 nan 8.280 nan 0.000 0.552 265 E N 1.589 121.780 120.200 -0.015 0.000 2.283 265 E HA 0.158 4.508 4.350 -0.001 0.000 0.278 265 E C -0.552 176.012 176.600 -0.059 0.000 1.027 265 E CA -0.451 55.902 56.400 -0.078 0.000 0.843 265 E CB 1.523 31.252 29.700 0.049 0.000 1.062 265 E HN 0.265 nan 8.360 nan 0.000 0.401 266 L N 3.218 124.381 121.223 -0.101 0.000 2.559 266 L HA -0.090 4.250 4.340 -0.001 0.000 0.274 266 L C 0.947 177.759 176.870 -0.096 0.000 1.205 266 L CA 0.242 55.011 54.840 -0.118 0.000 0.907 266 L CB 0.242 42.208 42.059 -0.155 0.000 1.153 266 L HN 0.209 nan 8.230 nan 0.000 0.490 267 Q N 3.997 123.747 119.800 -0.084 0.000 3.181 267 Q HA 0.034 4.373 4.340 -0.001 0.000 0.293 267 Q C 1.206 177.127 176.000 -0.133 0.000 1.406 267 Q CA -0.102 55.649 55.803 -0.088 0.000 1.026 267 Q CB 0.372 29.094 28.738 -0.026 0.000 1.630 267 Q HN 0.767 nan 8.270 nan 0.000 0.553 268 V N -2.186 117.571 119.914 -0.261 0.000 2.427 268 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 268 V C 1.760 177.801 176.094 -0.088 0.000 1.051 268 V CA 1.256 63.449 62.300 -0.179 0.000 1.048 268 V CB -0.653 31.017 31.823 -0.254 0.000 0.666 268 V HN 0.260 nan 8.190 nan 0.000 0.456 269 V N 1.069 120.816 119.914 -0.280 0.000 2.407 269 V HA -0.028 4.091 4.120 -0.001 0.000 0.245 269 V C 3.130 179.164 176.094 -0.100 0.000 1.041 269 V CA 1.867 63.966 62.300 -0.334 0.000 1.040 269 V CB -1.173 30.385 31.823 -0.442 0.000 0.671 269 V HN 0.622 nan 8.190 nan 0.000 0.455 270 A N 0.188 122.964 122.820 -0.074 0.000 1.940 270 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 270 A C 2.102 179.691 177.584 0.008 0.000 1.176 270 A CA 1.979 54.002 52.037 -0.024 0.000 0.631 270 A CB -0.540 18.449 19.000 -0.019 0.000 0.814 270 A HN 0.618 nan 8.150 nan 0.000 0.446 271 A N -0.080 122.748 122.820 0.013 0.000 2.415 271 A HA 0.251 4.571 4.320 -0.001 0.000 0.248 271 A C 1.736 179.364 177.584 0.073 0.000 1.299 271 A CA 0.627 52.684 52.037 0.033 0.000 0.899 271 A CB -0.578 18.427 19.000 0.009 0.000 0.997 271 A HN 0.756 nan 8.150 nan 0.000 0.506 272 Q N 0.299 120.175 119.800 0.127 0.000 2.096 272 Q HA -0.286 4.053 4.340 -0.001 0.000 0.208 272 Q C 0.713 176.774 176.000 0.102 0.000 0.993 272 Q CA 2.027 57.944 55.803 0.190 0.000 0.862 272 Q CB -0.636 28.319 28.738 0.362 0.000 0.915 272 Q HN 0.397 nan 8.270 nan 0.000 0.416 273 D N 0.762 121.211 120.400 0.082 0.000 2.182 273 D HA -0.117 4.523 4.640 -0.001 0.000 0.201 273 D C 1.718 178.051 176.300 0.056 0.000 0.986 273 D CA 1.221 55.255 54.000 0.057 0.000 0.847 273 D CB -0.132 40.696 40.800 0.046 0.000 0.942 273 D HN 0.376 nan 8.370 nan 0.000 0.467 274 R N -0.220 120.319 120.500 0.065 0.000 2.313 274 R HA 0.207 4.546 4.340 -0.001 0.000 0.199 274 R C 2.001 178.362 176.300 0.101 0.000 0.958 274 R CA 0.009 56.156 56.100 0.078 0.000 1.047 274 R CB 0.246 30.595 30.300 0.082 0.000 0.955 274 R HN 0.253 nan 8.270 nan 0.000 0.481 275 I N 0.080 120.703 120.570 0.089 0.000 2.339 275 I HA -0.122 4.047 4.170 -0.001 0.000 0.245 275 I C 2.422 178.649 176.117 0.183 0.000 1.096 275 I CA 0.902 62.259 61.300 0.095 0.000 1.408 275 I CB -0.217 37.796 38.000 0.022 0.000 1.092 275 I HN 0.128 nan 8.210 nan 0.000 0.423 276 A N 0.407 123.293 122.820 0.111 0.000 1.898 276 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 276 A C 1.222 178.867 177.584 0.101 0.000 1.181 276 A CA 1.293 53.406 52.037 0.127 0.000 0.620 276 A CB -0.105 18.920 19.000 0.041 0.000 0.819 276 A HN 0.287 nan 8.150 nan 0.000 0.442 277 K N 0.086 120.514 120.400 0.048 0.000 2.701 277 K HA 0.316 4.635 4.320 -0.001 0.000 0.212 277 K C -3.076 173.527 176.600 0.005 0.000 1.035 277 K CA -1.896 54.375 56.287 -0.027 0.000 1.048 277 K CB 1.818 34.302 32.500 -0.026 0.000 1.234 277 K HN 0.087 nan 8.250 nan 0.000 0.540 278 P HA -0.006 nan 4.420 nan 0.000 0.266 278 P C 0.026 177.360 177.300 0.056 0.000 1.195 278 P CA 0.119 63.270 63.100 0.085 0.000 0.768 278 P CB 0.872 32.651 31.700 0.132 0.000 0.838 279 E N 0.248 120.504 120.200 0.093 0.000 2.190 279 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 279 E C -0.025 176.534 176.600 -0.068 0.000 0.978 279 E CA 0.438 56.839 56.400 0.001 0.000 0.839 279 E CB -0.109 29.578 29.700 -0.022 0.000 0.787 279 E HN 0.619 nan 8.360 nan 0.000 0.473 280 H N -0.620 118.435 119.070 -0.025 0.000 2.683 280 H HA 0.095 4.650 4.556 -0.001 0.000 0.339 280 H C -1.041 174.114 175.328 -0.288 0.000 1.081 280 H CA 0.058 55.994 56.048 -0.186 0.000 1.432 280 H CB 0.280 29.943 29.762 -0.165 0.000 1.462 280 H HN 0.032 nan 8.280 nan 0.000 0.557 281 Y N 4.087 124.112 120.300 -0.458 0.000 2.328 281 Y HA 0.370 4.920 4.550 -0.001 0.000 0.337 281 Y C -1.833 173.749 175.900 -0.531 0.000 0.966 281 Y CA -1.645 56.237 58.100 -0.362 0.000 1.136 281 Y CB 0.262 38.611 38.460 -0.187 0.000 1.170 281 Y HN 0.450 nan 8.280 nan 0.000 0.470 282 F N 3.600 123.183 119.950 -0.611 0.000 2.493 282 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 282 F C 0.183 175.504 175.800 -0.798 0.000 1.126 282 F CA -0.878 56.779 58.000 -0.571 0.000 0.937 282 F CB 1.980 40.827 39.000 -0.256 0.000 1.146 282 F HN 0.398 nan 8.300 nan 0.000 0.442 283 S N 2.516 117.901 115.700 -0.525 0.000 2.489 283 S HA 0.742 5.212 4.470 -0.001 0.000 0.277 283 S C 0.008 174.634 174.600 0.042 0.000 1.230 283 S CA -0.565 57.489 58.200 -0.244 0.000 1.053 283 S CB 0.274 63.457 63.200 -0.027 0.000 0.955 283 S HN 0.782 nan 8.310 nan 0.000 0.488 284 A N 4.390 127.293 122.820 0.138 0.000 2.351 284 A HA 0.599 4.918 4.320 -0.001 0.000 0.257 284 A C 0.223 178.038 177.584 0.384 0.000 1.087 284 A CA -0.373 51.820 52.037 0.261 0.000 0.798 284 A CB 0.325 19.483 19.000 0.265 0.000 1.033 284 A HN 0.751 nan 8.150 nan 0.000 0.488 285 T N 1.984 116.779 114.554 0.401 0.000 2.815 285 T HA 0.308 4.658 4.350 -0.001 0.000 0.289 285 T C -0.150 174.571 174.700 0.036 0.000 1.000 285 T CA -0.492 61.757 62.100 0.249 0.000 0.958 285 T CB 0.820 69.806 68.868 0.197 0.000 0.944 285 T HN 0.632 nan 8.240 nan 0.000 0.442 286 K N 5.250 125.419 120.400 -0.384 0.000 2.363 286 K HA 0.273 4.593 4.320 -0.001 0.000 0.289 286 K C 0.045 176.337 176.600 -0.514 0.000 1.063 286 K CA -0.297 55.304 56.287 -1.142 0.000 0.967 286 K CB 0.136 31.811 32.500 -1.375 0.000 0.987 286 K HN 0.542 nan 8.250 nan 0.000 0.473 287 L N 3.141 124.124 121.223 -0.400 0.000 2.475 287 L HA 0.250 4.590 4.340 -0.001 0.000 0.250 287 L C 0.273 177.032 176.870 -0.186 0.000 1.224 287 L CA 0.114 54.834 54.840 -0.200 0.000 0.821 287 L CB 0.597 42.596 42.059 -0.099 0.000 1.141 287 L HN 0.798 nan 8.230 nan 0.000 0.494 288 E N 0.000 120.134 120.200 -0.111 0.000 2.725 288 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 288 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 288 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440