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 2i2v_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 V N -2.382 117.543 119.914 0.019 0.000 3.050 2 V HA 0.614 4.734 4.120 -0.000 0.000 0.223 2 V C 0.916 177.019 176.094 0.016 0.000 1.162 2 V CA 0.308 62.619 62.300 0.020 0.000 1.247 2 V CB -1.228 30.606 31.823 0.018 0.000 1.125 2 V HN 2.206 nan 8.190 nan 0.000 0.508 3 V N 1.610 121.531 119.914 0.011 0.000 3.550 3 V HA -0.190 3.930 4.120 -0.000 0.000 0.505 3 V C 0.817 176.918 176.094 0.010 0.000 0.682 3 V CA 1.031 63.336 62.300 0.008 0.000 2.053 3 V CB -1.153 30.674 31.823 0.007 0.000 2.480 3 V HN 0.795 nan 8.190 nan 0.000 0.509 4 K N 1.736 122.139 120.400 0.006 0.000 2.822 4 K HA 0.573 4.893 4.320 -0.000 0.000 0.237 4 K C 0.162 176.767 176.600 0.007 0.000 1.128 4 K CA 0.701 56.991 56.287 0.005 0.000 1.317 4 K CB 0.326 32.821 32.500 -0.007 0.000 1.759 4 K HN 0.800 nan 8.250 nan 0.000 0.520 5 C N 0.992 120.291 119.300 -0.001 0.000 3.234 5 C HA 0.137 4.597 4.460 -0.000 0.000 0.439 5 C C -1.519 173.467 174.990 -0.008 0.000 0.946 5 C CA -1.251 57.769 59.018 0.004 0.000 1.193 5 C CB 1.172 28.924 27.740 0.020 0.000 1.579 5 C HN 0.497 nan 8.230 nan 0.000 0.614 6 K N 3.371 123.768 120.400 -0.005 0.000 2.491 6 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 6 K C -2.143 174.451 176.600 -0.010 0.000 1.026 6 K CA -0.824 55.457 56.287 -0.010 0.000 1.070 6 K CB 0.352 32.850 32.500 -0.004 0.000 0.887 6 K HN 0.359 nan 8.250 nan 0.000 0.481 7 P HA -0.020 nan 4.420 nan 0.000 0.262 7 P C 0.546 177.844 177.300 -0.005 0.000 1.647 7 P CA 0.403 63.488 63.100 -0.024 0.000 0.865 7 P CB -0.413 31.260 31.700 -0.046 0.000 1.834 8 T N -3.919 110.637 114.554 0.004 0.000 3.155 8 T HA 0.029 4.379 4.350 -0.000 0.000 0.264 8 T C 0.586 175.295 174.700 0.016 0.000 1.160 8 T CA 0.340 62.445 62.100 0.009 0.000 1.075 8 T CB -0.587 68.288 68.868 0.012 0.000 0.921 8 T HN 0.294 nan 8.240 nan 0.000 0.533 9 S N -0.275 115.437 115.700 0.021 0.000 2.606 9 S HA 0.422 4.892 4.470 -0.000 0.000 0.290 9 S C -3.559 171.064 174.600 0.037 0.000 1.103 9 S CA -1.510 56.706 58.200 0.028 0.000 0.870 9 S CB 1.183 64.402 63.200 0.031 0.000 1.077 9 S HN 0.071 nan 8.310 nan 0.000 0.448 10 P HA 0.377 nan 4.420 nan 0.000 0.266 10 P C 0.994 178.324 177.300 0.051 0.000 1.215 10 P CA 1.368 64.498 63.100 0.051 0.000 0.763 10 P CB 0.131 31.853 31.700 0.037 0.000 0.806 11 G N 3.067 111.911 108.800 0.074 0.000 2.134 11 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 11 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 11 G C 0.664 175.605 174.900 0.068 0.000 0.993 11 G CA -0.343 44.789 45.100 0.053 0.000 0.669 11 G HN 0.608 nan 8.290 nan 0.000 0.519 12 R N -0.454 120.097 120.500 0.085 0.000 2.468 12 R HA 0.193 4.533 4.340 -0.000 0.000 0.352 12 R C 1.610 177.946 176.300 0.060 0.000 0.858 12 R CA 0.514 56.659 56.100 0.074 0.000 1.108 12 R CB -0.149 30.188 30.300 0.061 0.000 1.741 12 R HN 0.514 nan 8.270 nan 0.000 0.504 13 R N -0.743 119.805 120.500 0.080 0.000 2.189 13 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 13 R C 0.294 176.513 176.300 -0.134 0.000 1.012 13 R CA 1.244 57.330 56.100 -0.023 0.000 1.015 13 R CB 0.118 30.390 30.300 -0.047 0.000 0.938 13 R HN 0.112 nan 8.270 nan 0.000 0.472 14 H N -0.605 118.469 119.070 0.007 0.000 2.705 14 H HA 0.246 4.802 4.556 -0.000 0.000 0.269 14 H C -0.055 175.278 175.328 0.009 0.000 0.998 14 H CA -0.114 55.937 56.048 0.005 0.000 1.193 14 H CB 0.689 30.451 29.762 -0.001 0.000 1.485 14 H HN -0.128 nan 8.280 nan 0.000 0.521 15 V N 1.864 121.850 119.914 0.119 0.000 2.644 15 V HA -0.018 4.102 4.120 -0.000 0.000 0.305 15 V C 0.226 176.355 176.094 0.059 0.000 1.053 15 V CA 0.294 62.645 62.300 0.085 0.000 1.186 15 V CB 0.657 32.529 31.823 0.081 0.000 0.895 15 V HN 0.049 nan 8.190 nan 0.000 0.490 16 V N 6.134 126.081 119.914 0.055 0.000 2.462 16 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 16 V C 0.269 176.387 176.094 0.040 0.000 1.020 16 V CA -0.959 61.364 62.300 0.039 0.000 0.857 16 V CB 1.273 33.115 31.823 0.033 0.000 1.013 16 V HN 0.870 nan 8.190 nan 0.000 0.431 17 K N 2.247 122.669 120.400 0.037 0.000 2.583 17 K HA 0.735 5.055 4.320 -0.000 0.000 0.266 17 K C -0.694 175.926 176.600 0.033 0.000 1.037 17 K CA -0.560 55.749 56.287 0.036 0.000 0.996 17 K CB 1.835 34.350 32.500 0.025 0.000 1.307 17 K HN 0.379 nan 8.250 nan 0.000 0.502 18 V N 0.854 120.788 119.914 0.033 0.000 2.653 18 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 18 V C -1.661 174.447 176.094 0.023 0.000 1.097 18 V CA -0.683 61.641 62.300 0.040 0.000 0.908 18 V CB 1.594 33.462 31.823 0.074 0.000 1.024 18 V HN 0.504 nan 8.190 nan 0.000 0.435 19 V N 3.237 123.160 119.914 0.016 0.000 2.483 19 V HA 0.657 4.777 4.120 -0.000 0.000 0.297 19 V C -0.412 175.688 176.094 0.010 0.000 1.027 19 V CA -0.625 61.675 62.300 0.000 0.000 0.855 19 V CB 1.639 33.455 31.823 -0.012 0.000 0.995 19 V HN 0.872 nan 8.190 nan 0.000 0.424 20 N N 6.660 125.368 118.700 0.013 0.000 2.955 20 N HA 0.323 5.063 4.740 -0.000 0.000 0.242 20 N C -1.799 173.719 175.510 0.012 0.000 1.123 20 N CA -1.483 51.580 53.050 0.022 0.000 0.949 20 N CB 1.353 39.864 38.487 0.040 0.000 1.214 20 N HN 0.588 nan 8.380 nan 0.000 0.504 21 P HA -0.275 nan 4.420 nan 0.000 0.218 21 P C 0.339 177.644 177.300 0.009 0.000 1.147 21 P CA 1.450 64.550 63.100 0.001 0.000 0.827 21 P CB 0.138 31.838 31.700 0.000 0.000 0.778 22 E N -0.726 119.485 120.200 0.018 0.000 2.330 22 E HA 0.215 4.565 4.350 -0.000 0.000 0.210 22 E C -0.160 176.466 176.600 0.043 0.000 1.256 22 E CA -0.427 55.989 56.400 0.026 0.000 1.346 22 E CB -0.538 29.175 29.700 0.022 0.000 1.308 22 E HN 0.154 nan 8.360 nan 0.000 0.441 23 L N 1.582 122.833 121.223 0.046 0.000 2.329 23 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 23 L C -0.266 176.666 176.870 0.103 0.000 1.014 23 L CA -1.072 53.816 54.840 0.078 0.000 0.814 23 L CB 1.294 43.395 42.059 0.069 0.000 1.257 23 L HN 0.258 nan 8.230 nan 0.000 0.424 24 H N 3.449 122.539 119.070 0.033 0.000 3.195 24 H HA -0.057 4.499 4.556 -0.000 0.000 0.302 24 H C 0.520 175.863 175.328 0.025 0.000 0.950 24 H CA 0.938 57.007 56.048 0.034 0.000 1.398 24 H CB 0.672 30.467 29.762 0.056 0.000 1.377 24 H HN 0.418 nan 8.280 nan 0.000 0.572 25 K N 3.741 123.930 120.400 -0.351 0.000 2.078 25 K HA 0.098 4.418 4.320 -0.000 0.000 0.203 25 K C 1.321 177.660 176.600 -0.435 0.000 1.043 25 K CA 0.852 56.959 56.287 -0.300 0.000 0.960 25 K CB -0.260 32.138 32.500 -0.170 0.000 0.761 25 K HN 0.761 nan 8.250 nan 0.000 0.448 26 G N 2.025 110.428 108.800 -0.661 0.000 2.712 26 G HA2 0.002 3.962 3.960 -0.000 0.000 0.258 26 G HA3 0.002 3.962 3.960 -0.000 0.000 0.258 26 G C -0.076 174.662 174.900 -0.269 0.000 1.241 26 G CA -0.345 44.522 45.100 -0.388 0.000 0.923 26 G HN 0.107 nan 8.290 nan 0.000 0.548 27 K N 0.499 120.899 120.400 0.001 0.000 2.188 27 K HA 0.144 4.464 4.320 -0.000 0.000 0.246 27 K C -1.892 174.877 176.600 0.283 0.000 1.026 27 K CA -0.632 55.720 56.287 0.109 0.000 0.871 27 K CB 0.208 32.763 32.500 0.091 0.000 1.042 27 K HN 0.348 nan 8.250 nan 0.000 0.509 28 P HA 0.088 nan 4.420 nan 0.000 0.286 28 P C -0.777 176.706 177.300 0.304 0.000 1.292 28 P CA -0.543 62.742 63.100 0.309 0.000 0.842 28 P CB 0.423 32.272 31.700 0.248 0.000 1.207 29 F N 1.218 121.264 119.950 0.160 0.000 2.604 29 F HA 0.204 4.731 4.527 -0.000 0.000 0.337 29 F C 1.618 177.466 175.800 0.080 0.000 1.294 29 F CA -0.355 57.682 58.000 0.061 0.000 1.066 29 F CB -1.001 37.952 39.000 -0.078 0.000 1.391 29 F HN 0.420 nan 8.300 nan 0.000 0.652 30 A N 6.836 129.604 122.820 -0.088 0.000 1.915 30 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 30 A C -0.230 177.219 177.584 -0.226 0.000 1.198 30 A CA 1.780 53.748 52.037 -0.115 0.000 0.647 30 A CB -2.088 16.857 19.000 -0.092 0.000 0.825 30 A HN 0.619 nan 8.150 nan 0.000 0.456 31 P HA -0.072 nan 4.420 nan 0.000 0.234 31 P C 0.437 177.593 177.300 -0.241 0.000 1.162 31 P CA 0.925 63.765 63.100 -0.434 0.000 0.759 31 P CB -0.147 31.143 31.700 -0.683 0.000 0.813 32 L N -1.461 119.689 121.223 -0.121 0.000 3.267 32 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 32 L C 0.605 177.572 176.870 0.163 0.000 1.260 32 L CA -0.165 54.737 54.840 0.103 0.000 1.034 32 L CB 0.362 42.574 42.059 0.255 0.000 1.413 32 L HN -0.108 nan 8.230 nan 0.000 0.594 33 L N 0.761 122.042 121.223 0.097 0.000 2.313 33 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 33 L C -0.436 176.505 176.870 0.118 0.000 1.010 33 L CA -0.466 54.443 54.840 0.115 0.000 0.814 33 L CB 2.048 44.158 42.059 0.085 0.000 1.304 33 L HN 0.143 nan 8.230 nan 0.000 0.441 34 E N 1.092 121.386 120.200 0.157 0.000 2.656 34 E HA 0.239 4.589 4.350 -0.000 0.000 0.395 34 E C -1.040 175.627 176.600 0.112 0.000 1.028 34 E CA -0.814 55.659 56.400 0.122 0.000 0.728 34 E CB 0.745 30.516 29.700 0.118 0.000 1.577 34 E HN 0.335 nan 8.360 nan 0.000 0.384 35 K N 1.031 121.482 120.400 0.086 0.000 2.168 35 K HA -0.259 4.061 4.320 -0.000 0.000 0.446 35 K C -0.071 176.579 176.600 0.084 0.000 1.612 35 K CA 1.437 57.765 56.287 0.068 0.000 0.959 35 K CB -0.630 31.893 32.500 0.037 0.000 1.350 35 K HN 0.726 nan 8.250 nan 0.000 0.820 36 N N -1.623 117.110 118.700 0.055 0.000 2.532 36 N HA -0.036 4.704 4.740 -0.000 0.000 0.324 36 N C -1.484 174.043 175.510 0.028 0.000 0.609 36 N CA 1.017 54.097 53.050 0.050 0.000 1.102 36 N CB 0.255 38.798 38.487 0.093 0.000 2.059 36 N HN 0.517 nan 8.380 nan 0.000 1.570 37 S N 1.877 117.599 115.700 0.037 0.000 3.312 37 S HA -0.111 4.359 4.470 -0.000 0.000 0.667 37 S C -0.514 174.103 174.600 0.027 0.000 0.777 37 S CA 0.263 58.479 58.200 0.028 0.000 1.365 37 S CB -0.380 62.829 63.200 0.016 0.000 1.146 37 S HN 0.335 nan 8.310 nan 0.000 0.726 38 K N 2.034 122.455 120.400 0.035 0.000 2.286 38 K HA 0.222 4.542 4.320 -0.000 0.000 0.256 38 K C 1.592 178.207 176.600 0.025 0.000 0.999 38 K CA 0.328 56.637 56.287 0.036 0.000 0.908 38 K CB 0.191 32.718 32.500 0.044 0.000 0.981 38 K HN 0.766 nan 8.250 nan 0.000 0.500 39 S N -1.216 114.498 115.700 0.024 0.000 2.524 39 S HA 0.133 4.603 4.470 -0.000 0.000 0.222 39 S C 1.348 175.958 174.600 0.016 0.000 1.040 39 S CA 0.453 58.662 58.200 0.015 0.000 0.915 39 S CB 0.063 63.269 63.200 0.010 0.000 0.831 39 S HN 0.857 nan 8.310 nan 0.000 0.492 40 G N 1.325 110.140 108.800 0.024 0.000 2.196 40 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.268 40 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.268 40 G C 1.299 176.209 174.900 0.016 0.000 0.975 40 G CA 0.673 45.786 45.100 0.023 0.000 0.648 40 G HN 1.930 nan 8.290 nan 0.000 0.538 41 G N -1.763 107.045 108.800 0.014 0.000 2.175 41 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.244 41 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.244 41 G C 0.486 175.387 174.900 0.002 0.000 0.982 41 G CA 0.989 46.094 45.100 0.008 0.000 0.641 41 G HN 0.960 nan 8.290 nan 0.000 0.527 42 R N 0.449 120.950 120.500 0.003 0.000 2.726 42 R HA 0.617 4.957 4.340 -0.000 0.000 0.272 42 R C 0.895 177.193 176.300 -0.003 0.000 1.097 42 R CA 0.180 56.280 56.100 0.000 0.000 1.198 42 R CB 0.171 30.472 30.300 0.002 0.000 1.114 42 R HN 0.503 nan 8.270 nan 0.000 0.550 43 N N -1.004 117.693 118.700 -0.005 0.000 2.992 43 N HA 0.171 4.911 4.740 -0.000 0.000 0.338 43 N C 0.057 175.562 175.510 -0.009 0.000 1.376 43 N CA -0.815 52.230 53.050 -0.009 0.000 0.778 43 N CB 0.698 39.178 38.487 -0.012 0.000 1.232 43 N HN 0.377 nan 8.380 nan 0.000 0.581 44 N N 0.507 119.200 118.700 -0.011 0.000 2.494 44 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 44 N C -0.274 175.232 175.510 -0.007 0.000 1.076 44 N CA 0.630 53.674 53.050 -0.010 0.000 0.908 44 N CB -0.244 38.236 38.487 -0.012 0.000 0.967 44 N HN 0.418 nan 8.380 nan 0.000 0.449 45 N N 0.100 118.796 118.700 -0.006 0.000 2.203 45 N HA 0.100 4.840 4.740 -0.000 0.000 0.207 45 N C 0.905 176.413 175.510 -0.002 0.000 1.130 45 N CA 0.321 53.368 53.050 -0.004 0.000 0.861 45 N CB 0.899 39.383 38.487 -0.004 0.000 1.005 45 N HN 0.177 nan 8.380 nan 0.000 0.507 46 G N 1.674 110.473 108.800 -0.002 0.000 2.187 46 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 46 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 46 G C 0.011 174.912 174.900 0.001 0.000 1.000 46 G CA 0.098 45.198 45.100 -0.000 0.000 0.718 46 G HN 0.337 nan 8.290 nan 0.000 0.519 47 R N -0.261 120.240 120.500 0.002 0.000 2.229 47 R HA 0.450 4.790 4.340 -0.000 0.000 0.328 47 R C 0.987 177.292 176.300 0.007 0.000 1.009 47 R CA -0.908 55.196 56.100 0.006 0.000 0.864 47 R CB 0.932 31.238 30.300 0.010 0.000 1.085 47 R HN 0.327 nan 8.270 nan 0.000 0.453 48 I N 3.133 123.707 120.570 0.008 0.000 2.978 48 I HA -0.184 3.986 4.170 -0.000 0.000 0.293 48 I C 0.946 177.073 176.117 0.017 0.000 1.218 48 I CA 0.887 62.191 61.300 0.006 0.000 1.393 48 I CB 0.241 38.239 38.000 -0.002 0.000 1.394 48 I HN 0.706 nan 8.210 nan 0.000 0.541 49 T N 3.069 117.627 114.554 0.007 0.000 3.014 49 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 49 T C 0.568 175.270 174.700 0.003 0.000 1.060 49 T CA 0.556 62.657 62.100 0.001 0.000 1.040 49 T CB 0.243 69.100 68.868 -0.019 0.000 0.971 49 T HN 0.607 nan 8.240 nan 0.000 0.497 50 T N 2.738 117.294 114.554 0.003 0.000 3.050 50 T HA 0.426 4.776 4.350 -0.000 0.000 0.310 50 T C -0.304 174.371 174.700 -0.042 0.000 0.978 50 T CA -0.828 61.275 62.100 0.005 0.000 1.013 50 T CB 1.801 70.678 68.868 0.016 0.000 1.000 50 T HN 0.085 nan 8.240 nan 0.000 0.447 51 R N 1.184 121.604 120.500 -0.133 0.000 2.822 51 R HA 0.394 4.734 4.340 -0.000 0.000 0.277 51 R C -0.142 175.896 176.300 -0.438 0.000 1.102 51 R CA -0.503 55.342 56.100 -0.426 0.000 1.207 51 R CB -0.227 29.576 30.300 -0.829 0.000 1.139 51 R HN 0.833 nan 8.270 nan 0.000 0.557 52 H N -1.403 117.693 119.070 0.044 0.000 2.673 52 H HA -0.158 4.398 4.556 -0.000 0.000 0.318 52 H C -0.876 174.476 175.328 0.039 0.000 0.998 52 H CA 0.537 56.607 56.048 0.036 0.000 1.045 52 H CB -1.401 28.383 29.762 0.036 0.000 1.623 52 H HN 0.449 nan 8.280 nan 0.000 0.359 53 I N 0.711 121.332 120.570 0.085 0.000 2.617 53 I HA 0.531 4.701 4.170 -0.000 0.000 0.269 53 I C -0.477 175.673 176.117 0.055 0.000 1.315 53 I CA 0.780 62.123 61.300 0.072 0.000 1.162 53 I CB 0.985 39.018 38.000 0.056 0.000 1.451 53 I HN 0.745 nan 8.210 nan 0.000 0.454 54 G N 4.172 113.011 108.800 0.064 0.000 2.658 54 G HA2 0.690 4.650 3.960 -0.000 0.000 0.301 54 G HA3 0.690 4.650 3.960 -0.000 0.000 0.301 54 G C -0.352 174.589 174.900 0.068 0.000 1.481 54 G CA 0.169 45.303 45.100 0.057 0.000 0.931 54 G HN 1.508 nan 8.290 nan 0.000 0.573 55 G N -0.070 108.771 108.800 0.069 0.000 2.482 55 G HA2 0.544 4.504 3.960 -0.000 0.000 0.214 55 G HA3 0.544 4.504 3.960 -0.000 0.000 0.214 55 G C 1.037 176.002 174.900 0.109 0.000 1.271 55 G CA 1.234 46.383 45.100 0.082 0.000 0.944 55 G HN 3.080 nan 8.290 nan 0.000 0.568 56 G N -2.102 106.785 108.800 0.145 0.000 2.663 56 G HA2 0.336 4.296 3.960 -0.000 0.000 0.686 56 G HA3 0.336 4.296 3.960 -0.000 0.000 0.686 56 G C -0.121 174.869 174.900 0.151 0.000 1.288 56 G CA 0.624 45.839 45.100 0.192 0.000 0.836 56 G HN 1.784 nan 8.290 nan 0.000 0.584 57 H N 0.560 119.686 119.070 0.094 0.000 2.822 57 H HA 0.142 4.698 4.556 -0.000 0.000 0.373 57 H C 1.794 177.155 175.328 0.054 0.000 1.223 57 H CA 0.972 57.049 56.048 0.049 0.000 1.436 57 H CB 1.232 31.006 29.762 0.019 0.000 1.439 57 H HN 0.644 nan 8.280 nan 0.000 0.618 58 K N 0.922 121.414 120.400 0.154 0.000 1.977 58 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 58 K C -0.265 176.421 176.600 0.143 0.000 1.051 58 K CA 1.725 58.087 56.287 0.125 0.000 0.953 58 K CB -0.080 32.490 32.500 0.117 0.000 0.727 58 K HN 0.771 nan 8.250 nan 0.000 0.445 59 Q N -2.075 117.826 119.800 0.168 0.000 3.149 59 Q HA -0.130 4.210 4.340 -0.000 0.000 0.055 59 Q C -1.710 174.352 176.000 0.104 0.000 1.662 59 Q CA 0.427 56.301 55.803 0.118 0.000 0.281 59 Q CB -0.957 27.849 28.738 0.113 0.000 0.584 59 Q HN 0.494 nan 8.270 nan 0.000 0.322 60 A N 3.656 126.528 122.820 0.087 0.000 2.310 60 A HA 0.549 4.869 4.320 -0.000 0.000 0.304 60 A C -1.086 176.558 177.584 0.099 0.000 1.231 60 A CA -0.433 51.662 52.037 0.098 0.000 0.799 60 A CB 0.562 19.610 19.000 0.080 0.000 1.162 60 A HN 0.556 nan 8.150 nan 0.000 0.486 61 Y N 2.543 122.856 120.300 0.022 0.000 2.683 61 Y HA 0.166 4.716 4.550 -0.000 0.000 0.340 61 Y C 1.107 177.021 175.900 0.023 0.000 1.245 61 Y CA 1.000 59.110 58.100 0.016 0.000 1.485 61 Y CB 0.455 38.933 38.460 0.030 0.000 1.328 61 Y HN 0.880 nan 8.280 nan 0.000 0.603 62 R N 2.457 122.520 120.500 -0.728 0.000 1.357 62 R HA 0.367 4.707 4.340 -0.000 0.000 0.099 62 R C 0.203 176.294 176.300 -0.347 0.000 1.519 62 R CA 0.666 56.499 56.100 -0.446 0.000 1.981 62 R CB -0.050 29.898 30.300 -0.587 0.000 1.068 62 R HN 0.768 nan 8.270 nan 0.000 0.638 63 I N -3.009 117.397 120.570 -0.274 0.000 4.708 63 I HA -0.039 4.130 4.170 -0.000 0.000 0.300 63 I C 0.923 176.995 176.117 -0.074 0.000 1.121 63 I CA 0.685 62.007 61.300 0.036 0.000 1.398 63 I CB -0.320 37.788 38.000 0.181 0.000 1.819 63 I HN 0.264 nan 8.210 nan 0.000 0.490 64 V N 1.440 121.275 119.914 -0.131 0.000 0.439 64 V HA -0.393 3.727 4.120 -0.000 0.000 0.091 64 V C 0.543 176.359 176.094 -0.464 0.000 2.586 64 V CA 2.165 64.237 62.300 -0.381 0.000 3.733 64 V CB -1.912 29.421 31.823 -0.816 0.000 1.009 64 V HN 0.863 nan 8.190 nan 0.000 1.056 65 D N -0.823 119.340 120.400 -0.394 0.000 4.201 65 D HA -0.190 4.450 4.640 -0.000 0.000 0.238 65 D C -0.181 175.931 176.300 -0.314 0.000 1.070 65 D CA 1.096 54.975 54.000 -0.202 0.000 1.208 65 D CB -1.186 39.575 40.800 -0.065 0.000 0.825 65 D HN 0.541 nan 8.370 nan 0.000 0.404 66 F N 2.257 122.229 119.950 0.037 0.000 2.754 66 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 66 F C 2.436 178.241 175.800 0.009 0.000 1.122 66 F CA -0.364 57.642 58.000 0.009 0.000 1.400 66 F CB -0.102 38.899 39.000 0.001 0.000 1.117 66 F HN 0.170 nan 8.300 nan 0.000 0.587 67 K N 0.622 121.132 120.400 0.184 0.000 2.009 67 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 67 K C 0.482 177.125 176.600 0.072 0.000 1.049 67 K CA 0.902 57.255 56.287 0.110 0.000 0.929 67 K CB -0.200 32.349 32.500 0.081 0.000 0.714 67 K HN 0.009 nan 8.250 nan 0.000 0.440 68 R N 1.335 121.868 120.500 0.054 0.000 3.076 68 R HA -0.114 4.226 4.340 -0.000 0.000 0.261 68 R C -0.164 176.161 176.300 0.041 0.000 0.930 68 R CA 0.218 56.349 56.100 0.051 0.000 0.649 68 R CB -2.133 28.200 30.300 0.055 0.000 1.350 68 R HN 0.405 nan 8.270 nan 0.000 0.453 69 N N 0.994 119.702 118.700 0.013 0.000 2.586 69 N HA 0.104 4.844 4.740 -0.000 0.000 0.275 69 N C 0.200 175.688 175.510 -0.038 0.000 1.314 69 N CA -0.461 52.583 53.050 -0.010 0.000 0.820 69 N CB -0.122 38.349 38.487 -0.027 0.000 1.138 69 N HN 0.137 nan 8.380 nan 0.000 0.410 70 K N 1.362 121.697 120.400 -0.108 0.000 3.490 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.273 70 K C -1.540 175.024 176.600 -0.059 0.000 0.916 70 K CA 0.306 56.471 56.287 -0.203 0.000 0.718 70 K CB -1.557 30.597 32.500 -0.577 0.000 1.477 70 K HN 0.387 nan 8.250 nan 0.000 0.452 71 D N -0.244 120.151 120.400 -0.008 0.000 2.372 71 D HA 0.481 5.121 4.640 -0.000 0.000 0.243 71 D C 1.605 177.934 176.300 0.048 0.000 1.121 71 D CA 1.208 55.231 54.000 0.039 0.000 0.898 71 D CB 0.669 41.482 40.800 0.022 0.000 1.202 71 D HN 0.439 nan 8.370 nan 0.000 0.428 72 G N 1.271 110.111 108.800 0.066 0.000 3.329 72 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 72 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 72 G C 0.326 175.278 174.900 0.087 0.000 1.358 72 G CA 0.043 45.178 45.100 0.057 0.000 0.856 72 G HN 0.517 nan 8.290 nan 0.000 0.551 73 I N 4.301 124.948 120.570 0.129 0.000 2.752 73 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 73 I C -1.262 174.996 176.117 0.234 0.000 1.197 73 I CA -1.780 59.639 61.300 0.199 0.000 1.432 73 I CB -0.510 37.647 38.000 0.263 0.000 1.359 73 I HN 0.219 nan 8.210 nan 0.000 0.571 74 P HA 0.461 nan 4.420 nan 0.000 0.279 74 P C -0.847 176.277 177.300 -0.294 0.000 1.276 74 P CA -0.385 62.668 63.100 -0.079 0.000 0.801 74 P CB 1.758 33.428 31.700 -0.050 0.000 1.127 75 A N -0.127 122.471 122.820 -0.371 0.000 2.414 75 A HA 0.692 5.012 4.320 -0.000 0.000 0.278 75 A C 0.207 177.649 177.584 -0.238 0.000 1.228 75 A CA -0.207 51.555 52.037 -0.459 0.000 0.857 75 A CB 0.928 19.590 19.000 -0.563 0.000 1.389 75 A HN 0.371 nan 8.150 nan 0.000 0.452 76 V N -2.561 117.228 119.914 -0.207 0.000 3.686 76 V HA 0.280 4.399 4.120 -0.000 0.000 0.299 76 V C 0.332 176.353 176.094 -0.121 0.000 1.607 76 V CA 0.277 62.497 62.300 -0.135 0.000 1.172 76 V CB -0.852 30.907 31.823 -0.107 0.000 0.972 76 V HN 2.173 nan 8.190 nan 0.000 0.442 77 V N -0.927 118.902 119.914 -0.141 0.000 5.895 77 V HA -0.313 3.807 4.120 -0.000 0.000 0.172 77 V C 1.202 177.235 176.094 -0.101 0.000 0.726 77 V CA 1.623 63.855 62.300 -0.114 0.000 0.593 77 V CB -2.326 29.449 31.823 -0.081 0.000 0.566 77 V HN 0.785 nan 8.190 nan 0.000 0.391 78 E N 3.799 123.923 120.200 -0.127 0.000 1.995 78 E HA -0.147 4.203 4.350 -0.000 0.000 0.207 78 E C 1.336 177.878 176.600 -0.097 0.000 1.016 78 E CA 2.195 58.523 56.400 -0.120 0.000 0.865 78 E CB 0.139 29.738 29.700 -0.168 0.000 0.797 78 E HN 1.039 nan 8.360 nan 0.000 0.491 79 R N 0.220 120.645 120.500 -0.125 0.000 2.810 79 R HA 0.572 4.912 4.340 -0.000 0.000 0.245 79 R C -0.670 175.598 176.300 -0.052 0.000 1.168 79 R CA -0.638 55.401 56.100 -0.102 0.000 1.096 79 R CB 0.685 30.836 30.300 -0.248 0.000 1.259 79 R HN 0.174 nan 8.270 nan 0.000 0.518 80 L N 1.626 122.849 121.223 0.000 0.000 2.427 80 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 80 L C -0.703 176.218 176.870 0.085 0.000 0.989 80 L CA -0.438 54.422 54.840 0.034 0.000 0.865 80 L CB 1.574 43.654 42.059 0.034 0.000 1.209 80 L HN 0.795 nan 8.230 nan 0.000 0.430 81 E N 2.497 122.744 120.200 0.079 0.000 2.292 81 E HA 0.202 4.552 4.350 -0.000 0.000 0.258 81 E C -1.532 175.131 176.600 0.105 0.000 1.115 81 E CA -0.649 55.828 56.400 0.128 0.000 0.929 81 E CB 1.740 31.498 29.700 0.097 0.000 1.161 81 E HN 0.438 nan 8.360 nan 0.000 0.453 82 Y N 0.614 120.909 120.300 -0.009 0.000 2.360 82 Y HA 0.296 4.846 4.550 -0.000 0.000 0.337 82 Y C -1.124 174.726 175.900 -0.082 0.000 1.039 82 Y CA -0.820 57.256 58.100 -0.040 0.000 1.109 82 Y CB 1.572 40.018 38.460 -0.025 0.000 1.201 82 Y HN 0.361 nan 8.280 nan 0.000 0.458 83 D N 6.636 126.561 120.400 -0.792 0.000 2.308 83 D HA 0.395 5.035 4.640 -0.000 0.000 0.242 83 D C -2.294 173.515 176.300 -0.818 0.000 1.059 83 D CA -2.646 50.949 54.000 -0.674 0.000 0.830 83 D CB 2.379 42.913 40.800 -0.443 0.000 1.161 83 D HN 0.358 nan 8.370 nan 0.000 0.494 84 P HA 0.110 nan 4.420 nan 0.000 0.241 84 P C -0.184 177.034 177.300 -0.136 0.000 1.191 84 P CA 0.529 63.471 63.100 -0.263 0.000 0.771 84 P CB 0.291 31.938 31.700 -0.087 0.000 0.929 85 N N -0.506 118.098 118.700 -0.159 0.000 2.230 85 N HA 0.099 4.839 4.740 -0.000 0.000 0.202 85 N C 0.331 175.814 175.510 -0.045 0.000 1.119 85 N CA -0.222 52.800 53.050 -0.047 0.000 0.851 85 N CB 0.286 38.772 38.487 -0.002 0.000 0.990 85 N HN 0.148 nan 8.380 nan 0.000 0.497 86 R N -2.219 118.211 120.500 -0.117 0.000 2.774 86 R HA 0.218 4.558 4.340 -0.000 0.000 0.279 86 R C -0.258 175.943 176.300 -0.165 0.000 1.022 86 R CA -0.476 55.569 56.100 -0.093 0.000 0.855 86 R CB 0.176 30.445 30.300 -0.052 0.000 1.279 86 R HN -0.019 nan 8.270 nan 0.000 0.485 87 S N 0.411 115.999 115.700 -0.186 0.000 2.395 87 S HA 0.115 4.585 4.470 -0.000 0.000 0.225 87 S C 1.308 175.738 174.600 -0.284 0.000 1.027 87 S CA 0.355 58.310 58.200 -0.407 0.000 0.965 87 S CB -0.328 62.505 63.200 -0.612 0.000 0.812 87 S HN 0.812 nan 8.310 nan 0.000 0.482 88 A N 2.001 124.733 122.820 -0.147 0.000 2.455 88 A HA 0.276 4.596 4.320 -0.000 0.000 0.244 88 A C 0.193 177.725 177.584 -0.086 0.000 1.099 88 A CA -0.098 51.901 52.037 -0.064 0.000 0.786 88 A CB -0.293 18.717 19.000 0.016 0.000 1.051 88 A HN 0.614 nan 8.150 nan 0.000 0.508 89 N N 0.491 119.167 118.700 -0.040 0.000 2.511 89 N HA 0.348 5.088 4.740 -0.000 0.000 0.249 89 N C -0.464 175.014 175.510 -0.053 0.000 0.971 89 N CA -0.741 52.283 53.050 -0.044 0.000 0.938 89 N CB 0.483 38.978 38.487 0.014 0.000 1.131 89 N HN 0.490 nan 8.380 nan 0.000 0.505 90 I N 1.809 122.301 120.570 -0.130 0.000 3.112 90 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 90 I C 0.760 176.844 176.117 -0.055 0.000 1.227 90 I CA -0.042 61.164 61.300 -0.157 0.000 1.369 90 I CB 0.272 38.029 38.000 -0.406 0.000 1.376 90 I HN 0.455 nan 8.210 nan 0.000 0.608 91 A N 4.302 127.146 122.820 0.039 0.000 2.491 91 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 91 A C -1.000 176.672 177.584 0.148 0.000 1.047 91 A CA -0.586 51.499 52.037 0.081 0.000 0.735 91 A CB 0.998 20.013 19.000 0.025 0.000 1.281 91 A HN 0.489 nan 8.150 nan 0.000 0.398 92 L N 3.161 124.443 121.223 0.098 0.000 2.513 92 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 92 L C 1.266 178.045 176.870 -0.152 0.000 1.187 92 L CA 0.855 55.625 54.840 -0.118 0.000 0.895 92 L CB 1.212 43.120 42.059 -0.252 0.000 1.147 92 L HN 0.772 nan 8.230 nan 0.000 0.483 93 V N 6.623 126.425 119.914 -0.187 0.000 2.391 93 V HA 0.195 4.314 4.120 -0.000 0.000 0.237 93 V C 0.420 176.390 176.094 -0.206 0.000 1.046 93 V CA 0.535 62.728 62.300 -0.178 0.000 1.053 93 V CB -0.006 31.732 31.823 -0.142 0.000 0.704 93 V HN 0.934 nan 8.190 nan 0.000 0.475 94 L N 0.290 121.412 121.223 -0.169 0.000 2.827 94 L HA -0.181 4.159 4.340 -0.000 0.000 0.637 94 L C -1.278 175.544 176.870 -0.080 0.000 1.007 94 L CA 0.463 55.231 54.840 -0.121 0.000 1.336 94 L CB -1.536 40.423 42.059 -0.167 0.000 1.826 94 L HN 0.420 nan 8.230 nan 0.000 0.871 95 Y N 4.504 124.746 120.300 -0.096 0.000 2.295 95 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 95 Y C 1.613 177.480 175.900 -0.055 0.000 1.311 95 Y CA -0.295 57.766 58.100 -0.065 0.000 1.430 95 Y CB 0.522 38.950 38.460 -0.053 0.000 1.339 95 Y HN 0.423 nan 8.280 nan 0.000 0.552 96 K N 0.893 121.363 120.400 0.116 0.000 2.591 96 K HA -0.059 4.261 4.320 -0.000 0.000 0.197 96 K C 0.084 176.721 176.600 0.063 0.000 1.026 96 K CA 0.641 56.961 56.287 0.054 0.000 1.127 96 K CB -0.286 32.233 32.500 0.032 0.000 0.871 96 K HN 0.591 nan 8.250 nan 0.000 0.507 97 D N -0.680 119.775 120.400 0.092 0.000 2.398 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.210 97 D C 1.152 177.468 176.300 0.027 0.000 1.094 97 D CA 0.630 54.656 54.000 0.045 0.000 0.839 97 D CB 0.615 41.426 40.800 0.018 0.000 0.963 97 D HN 0.293 nan 8.370 nan 0.000 0.506 98 G N 1.137 109.958 108.800 0.034 0.000 2.336 98 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.233 98 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.233 98 G C 0.373 175.284 174.900 0.017 0.000 1.053 98 G CA 0.290 45.401 45.100 0.018 0.000 0.625 98 G HN 0.484 nan 8.290 nan 0.000 0.511 99 E N 1.652 121.865 120.200 0.021 0.000 2.384 99 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 99 E C 0.661 177.270 176.600 0.015 0.000 1.012 99 E CA -0.361 56.047 56.400 0.012 0.000 0.901 99 E CB 0.369 30.049 29.700 -0.035 0.000 0.967 99 E HN 0.318 nan 8.360 nan 0.000 0.435 100 R N 2.997 123.479 120.500 -0.032 0.000 2.608 100 R HA 0.622 4.962 4.340 -0.000 0.000 0.255 100 R C -0.005 176.226 176.300 -0.115 0.000 1.086 100 R CA -0.668 55.322 56.100 -0.184 0.000 1.125 100 R CB 1.353 31.294 30.300 -0.598 0.000 1.193 100 R HN 0.721 nan 8.270 nan 0.000 0.553 101 R N -0.428 119.931 120.500 -0.235 0.000 3.033 101 R HA 0.199 4.539 4.340 -0.000 0.000 0.284 101 R C -1.637 174.505 176.300 -0.263 0.000 0.997 101 R CA -0.553 55.448 56.100 -0.165 0.000 0.851 101 R CB 0.801 31.111 30.300 0.016 0.000 1.297 101 R HN 0.428 nan 8.270 nan 0.000 0.518 102 Y N 1.208 121.476 120.300 -0.054 0.000 2.457 102 Y HA 0.683 5.233 4.550 -0.000 0.000 0.333 102 Y C 0.279 176.095 175.900 -0.140 0.000 1.119 102 Y CA -0.504 57.531 58.100 -0.108 0.000 1.143 102 Y CB 1.495 39.875 38.460 -0.133 0.000 1.230 102 Y HN 0.327 nan 8.280 nan 0.000 0.469 103 I N 1.806 122.426 120.570 0.084 0.000 2.802 103 I HA 0.093 4.263 4.170 -0.000 0.000 0.298 103 I C -0.053 176.041 176.117 -0.039 0.000 1.176 103 I CA -0.885 60.401 61.300 -0.025 0.000 1.025 103 I CB 2.227 40.227 38.000 -0.000 0.000 1.243 103 I HN 0.387 nan 8.210 nan 0.000 0.424 104 L N 4.153 125.347 121.223 -0.048 0.000 2.261 104 L HA 0.022 4.362 4.340 -0.000 0.000 0.216 104 L C 1.128 178.051 176.870 0.088 0.000 1.114 104 L CA 1.549 56.404 54.840 0.024 0.000 0.777 104 L CB -1.198 40.904 42.059 0.071 0.000 0.910 104 L HN 0.869 nan 8.230 nan 0.000 0.440 105 A N -0.775 122.101 122.820 0.093 0.000 1.507 105 A HA -0.128 4.192 4.320 -0.000 0.000 0.191 105 A C -2.020 175.610 177.584 0.077 0.000 1.258 105 A CA 0.338 52.416 52.037 0.070 0.000 0.630 105 A CB -1.617 17.401 19.000 0.030 0.000 1.129 105 A HN 0.303 nan 8.150 nan 0.000 0.175 106 P HA 0.302 nan 4.420 nan 0.000 0.338 106 P C 1.007 178.271 177.300 -0.060 0.000 1.308 106 P CA -0.349 62.701 63.100 -0.084 0.000 0.753 106 P CB 0.665 32.235 31.700 -0.217 0.000 1.579 107 K N -0.609 119.738 120.400 -0.089 0.000 2.089 107 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 107 K C 1.652 178.232 176.600 -0.032 0.000 1.048 107 K CA 2.050 58.307 56.287 -0.051 0.000 0.926 107 K CB -1.258 31.206 32.500 -0.061 0.000 0.714 107 K HN 0.591 nan 8.250 nan 0.000 0.448 108 G N 1.202 109.981 108.800 -0.034 0.000 3.455 108 G HA2 0.090 4.050 3.960 -0.000 0.000 0.250 108 G HA3 0.090 4.050 3.960 -0.000 0.000 0.250 108 G C 0.703 175.594 174.900 -0.016 0.000 1.071 108 G CA -0.268 44.818 45.100 -0.023 0.000 1.812 108 G HN 0.405 nan 8.290 nan 0.000 0.643 109 L N -1.616 119.601 121.223 -0.011 0.000 2.633 109 L HA 0.278 4.618 4.340 -0.000 0.000 0.235 109 L C 1.132 177.998 176.870 -0.006 0.000 1.163 109 L CA -0.023 54.815 54.840 -0.003 0.000 0.859 109 L CB -0.174 41.889 42.059 0.006 0.000 0.973 109 L HN 0.020 nan 8.230 nan 0.000 0.451 110 K N 2.565 122.959 120.400 -0.011 0.000 2.365 110 K HA -0.004 4.316 4.320 -0.000 0.000 0.268 110 K C 0.439 177.028 176.600 -0.018 0.000 1.173 110 K CA 0.370 56.649 56.287 -0.013 0.000 1.204 110 K CB 0.241 32.730 32.500 -0.017 0.000 0.832 110 K HN 0.501 nan 8.250 nan 0.000 0.481 111 A N 4.036 126.848 122.820 -0.013 0.000 2.785 111 A HA 0.299 4.619 4.320 -0.000 0.000 0.294 111 A C 1.044 178.612 177.584 -0.026 0.000 1.597 111 A CA 0.634 52.659 52.037 -0.019 0.000 1.283 111 A CB -0.390 18.605 19.000 -0.008 0.000 1.088 111 A HN 0.982 nan 8.150 nan 0.000 0.568 112 G N 1.525 110.303 108.800 -0.037 0.000 3.859 112 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.220 112 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.220 112 G C -0.145 174.727 174.900 -0.046 0.000 0.892 112 G CA -0.057 45.020 45.100 -0.040 0.000 0.858 112 G HN 0.556 nan 8.290 nan 0.000 0.625 113 D N 1.120 121.493 120.400 -0.046 0.000 2.349 113 D HA 0.421 5.061 4.640 -0.000 0.000 0.239 113 D C 0.750 177.009 176.300 -0.068 0.000 1.315 113 D CA 0.523 54.493 54.000 -0.049 0.000 0.937 113 D CB 0.381 41.155 40.800 -0.043 0.000 1.133 113 D HN 0.415 nan 8.370 nan 0.000 0.489 114 Q N -0.447 119.312 119.800 -0.069 0.000 2.348 114 Q HA 0.741 5.081 4.340 -0.000 0.000 0.271 114 Q C -0.594 175.347 176.000 -0.098 0.000 1.067 114 Q CA -0.674 55.074 55.803 -0.092 0.000 0.839 114 Q CB 2.487 31.182 28.738 -0.073 0.000 1.354 114 Q HN 0.329 nan 8.270 nan 0.000 0.447 115 I N 0.958 121.441 120.570 -0.145 0.000 2.722 115 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 115 I C -1.025 175.002 176.117 -0.151 0.000 1.161 115 I CA -0.605 60.615 61.300 -0.134 0.000 1.032 115 I CB 2.588 40.500 38.000 -0.147 0.000 1.244 115 I HN 0.508 nan 8.210 nan 0.000 0.421 116 Q N 3.294 123.055 119.800 -0.065 0.000 2.416 116 Q HA 0.647 4.987 4.340 -0.000 0.000 0.281 116 Q C -1.703 174.317 176.000 0.034 0.000 1.067 116 Q CA -0.622 55.175 55.803 -0.009 0.000 0.809 116 Q CB 2.773 31.512 28.738 0.002 0.000 1.418 116 Q HN 0.766 nan 8.270 nan 0.000 0.411 117 S N 0.447 116.195 115.700 0.081 0.000 2.521 117 S HA 0.998 5.468 4.470 -0.000 0.000 0.295 117 S C -0.375 174.261 174.600 0.059 0.000 1.098 117 S CA -0.149 58.094 58.200 0.072 0.000 0.999 117 S CB 1.919 65.177 63.200 0.097 0.000 1.034 117 S HN 0.961 nan 8.310 nan 0.000 0.483 118 G N 0.595 109.418 108.800 0.039 0.000 2.340 118 G HA2 0.365 4.325 3.960 -0.000 0.000 0.298 118 G HA3 0.365 4.325 3.960 -0.000 0.000 0.298 118 G C 0.021 174.932 174.900 0.019 0.000 1.498 118 G CA -0.213 44.904 45.100 0.029 0.000 0.847 118 G HN 0.974 nan 8.290 nan 0.000 0.594 119 V N 0.399 120.321 119.914 0.013 0.000 2.370 119 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 119 V C 2.391 178.490 176.094 0.008 0.000 1.068 119 V CA 3.084 65.389 62.300 0.008 0.000 1.061 119 V CB -0.757 31.069 31.823 0.004 0.000 0.656 119 V HN 0.881 nan 8.190 nan 0.000 0.455 120 D N 0.034 120.439 120.400 0.009 0.000 2.584 120 D HA 0.339 4.979 4.640 -0.000 0.000 0.254 120 D C 1.357 177.663 176.300 0.010 0.000 1.085 120 D CA 0.743 54.748 54.000 0.008 0.000 0.971 120 D CB -0.848 39.956 40.800 0.007 0.000 1.103 120 D HN 0.548 nan 8.370 nan 0.000 0.453 121 A N 0.690 123.518 122.820 0.013 0.000 6.022 121 A HA 0.186 4.506 4.320 -0.000 0.000 0.308 121 A C 0.409 177.998 177.584 0.008 0.000 1.896 121 A CA 1.415 53.460 52.037 0.013 0.000 0.781 121 A CB -1.544 17.468 19.000 0.019 0.000 1.249 121 A HN 1.451 nan 8.150 nan 0.000 0.403 122 A N -1.468 121.356 122.820 0.007 0.000 2.353 122 A HA 0.617 4.937 4.320 -0.000 0.000 0.299 122 A C -0.068 177.519 177.584 0.005 0.000 1.089 122 A CA 0.314 52.353 52.037 0.003 0.000 0.736 122 A CB 0.830 19.828 19.000 -0.002 0.000 1.195 122 A HN 2.100 nan 8.150 nan 0.000 0.447 123 I N 2.947 123.520 120.570 0.005 0.000 2.755 123 I HA 0.153 4.323 4.170 -0.000 0.000 0.303 123 I C 0.021 176.139 176.117 0.003 0.000 1.168 123 I CA 0.759 62.063 61.300 0.007 0.000 1.588 123 I CB -0.536 37.467 38.000 0.005 0.000 1.509 123 I HN 0.595 nan 8.210 nan 0.000 0.734 124 K N 8.940 129.343 120.400 0.005 0.000 2.527 124 K HA 0.553 4.873 4.320 -0.000 0.000 0.260 124 K C -2.870 173.733 176.600 0.005 0.000 0.937 124 K CA -1.822 54.464 56.287 -0.001 0.000 0.826 124 K CB 2.338 34.834 32.500 -0.007 0.000 1.359 124 K HN 0.109 nan 8.250 nan 0.000 0.434 125 P HA 0.020 nan 4.420 nan 0.000 0.262 125 P C 0.377 177.684 177.300 0.011 0.000 1.199 125 P CA 1.202 64.302 63.100 0.001 0.000 0.763 125 P CB 0.625 32.311 31.700 -0.024 0.000 0.790 126 G N 3.140 111.968 108.800 0.047 0.000 2.352 126 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.204 126 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.204 126 G C 0.153 175.078 174.900 0.041 0.000 1.004 126 G CA -0.523 44.606 45.100 0.047 0.000 0.648 126 G HN 0.540 nan 8.290 nan 0.000 0.491 127 N N 1.583 120.302 118.700 0.033 0.000 2.530 127 N HA 0.486 5.226 4.740 -0.000 0.000 0.277 127 N C -0.137 175.401 175.510 0.048 0.000 1.168 127 N CA 0.517 53.583 53.050 0.028 0.000 0.979 127 N CB 1.136 39.633 38.487 0.017 0.000 1.141 127 N HN 0.241 nan 8.380 nan 0.000 0.459 128 T N 1.635 116.217 114.554 0.046 0.000 2.928 128 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 128 T C 0.168 174.893 174.700 0.041 0.000 1.008 128 T CA -0.326 61.804 62.100 0.049 0.000 1.057 128 T CB 0.894 69.794 68.868 0.053 0.000 1.018 128 T HN 0.268 nan 8.240 nan 0.000 0.493 129 L N 2.483 123.728 121.223 0.038 0.000 2.724 129 L HA 0.404 4.744 4.340 -0.000 0.000 0.258 129 L C -2.585 174.300 176.870 0.024 0.000 0.967 129 L CA -1.810 53.047 54.840 0.029 0.000 0.891 129 L CB 2.944 45.019 42.059 0.027 0.000 1.456 129 L HN 0.400 nan 8.230 nan 0.000 0.416 130 P HA 0.210 nan 4.420 nan 0.000 0.287 130 P C 0.299 177.601 177.300 0.003 0.000 1.281 130 P CA -0.394 62.709 63.100 0.005 0.000 0.781 130 P CB 1.061 32.760 31.700 -0.003 0.000 0.903 131 M N 2.114 121.716 119.600 0.002 0.000 2.617 131 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 131 M C 1.906 178.203 176.300 -0.005 0.000 1.067 131 M CA 1.549 56.851 55.300 0.004 0.000 1.057 131 M CB -0.583 32.020 32.600 0.005 0.000 1.397 131 M HN 0.330 nan 8.290 nan 0.000 0.499 132 R N 0.646 121.137 120.500 -0.015 0.000 2.307 132 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 132 R C 0.664 176.959 176.300 -0.008 0.000 1.000 132 R CA 0.886 56.975 56.100 -0.018 0.000 1.023 132 R CB 0.129 30.411 30.300 -0.029 0.000 0.908 132 R HN 0.310 nan 8.270 nan 0.000 0.473 133 N N 0.416 119.115 118.700 -0.002 0.000 2.238 133 N HA 0.130 4.870 4.740 -0.000 0.000 0.235 133 N C -0.583 174.931 175.510 0.006 0.000 1.209 133 N CA -0.059 52.992 53.050 0.002 0.000 0.879 133 N CB 0.956 39.444 38.487 0.003 0.000 1.136 133 N HN 0.272 nan 8.380 nan 0.000 0.517 134 I N -1.606 118.969 120.570 0.008 0.000 2.441 134 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 134 I C -2.696 173.427 176.117 0.010 0.000 0.994 134 I CA -2.355 58.952 61.300 0.012 0.000 1.144 134 I CB 1.529 39.541 38.000 0.019 0.000 1.314 134 I HN -0.318 nan 8.210 nan 0.000 0.445 135 P HA 0.078 nan 4.420 nan 0.000 0.266 135 P C -0.274 177.031 177.300 0.010 0.000 1.215 135 P CA -0.198 62.906 63.100 0.007 0.000 0.763 135 P CB 0.680 32.383 31.700 0.004 0.000 0.806 136 V N 4.064 123.984 119.914 0.010 0.000 2.484 136 V HA 0.186 4.306 4.120 -0.000 0.000 0.276 136 V C 1.620 177.721 176.094 0.012 0.000 0.976 136 V CA 1.890 64.198 62.300 0.013 0.000 1.141 136 V CB -0.915 30.915 31.823 0.013 0.000 0.975 136 V HN 1.042 nan 8.190 nan 0.000 0.466 137 G N 3.086 111.894 108.800 0.014 0.000 2.559 137 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.202 137 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.202 137 G C 0.210 175.111 174.900 0.001 0.000 0.992 137 G CA -0.003 45.102 45.100 0.009 0.000 0.764 137 G HN 0.612 nan 8.290 nan 0.000 0.525 138 S N 1.084 116.788 115.700 0.007 0.000 2.576 138 S HA 0.417 4.887 4.470 -0.000 0.000 0.276 138 S C 1.876 176.478 174.600 0.003 0.000 1.339 138 S CA 0.508 58.709 58.200 0.002 0.000 1.039 138 S CB 1.409 64.618 63.200 0.013 0.000 0.902 138 S HN 0.763 nan 8.310 nan 0.000 0.516 139 T N 0.042 114.579 114.554 -0.028 0.000 2.962 139 T HA 0.021 4.371 4.350 -0.000 0.000 0.270 139 T C 1.005 175.734 174.700 0.047 0.000 1.088 139 T CA 0.563 62.630 62.100 -0.055 0.000 1.127 139 T CB -0.795 67.982 68.868 -0.152 0.000 0.883 139 T HN 0.532 nan 8.240 nan 0.000 0.493 140 V N 0.670 120.620 119.914 0.062 0.000 0.732 140 V HA -0.265 3.855 4.120 -0.000 0.000 0.098 140 V C 0.691 176.905 176.094 0.200 0.000 0.768 140 V CA 1.382 63.751 62.300 0.116 0.000 3.093 140 V CB -1.363 30.531 31.823 0.119 0.000 0.237 140 V HN 0.986 nan 8.190 nan 0.000 0.066 141 H N -0.768 118.353 119.070 0.085 0.000 4.880 141 H HA 0.174 4.730 4.556 -0.000 0.000 0.311 141 H C 0.335 175.719 175.328 0.093 0.000 1.254 141 H CA -0.093 56.012 56.048 0.095 0.000 0.430 141 H CB 0.209 30.016 29.762 0.075 0.000 1.439 141 H HN 0.735 nan 8.280 nan 0.000 0.560 142 N N 2.420 120.995 118.700 -0.209 0.000 2.736 142 N HA 0.032 4.772 4.740 -0.000 0.000 0.307 142 N C -0.796 174.702 175.510 -0.020 0.000 1.212 142 N CA 0.288 53.224 53.050 -0.191 0.000 1.158 142 N CB -0.713 37.579 38.487 -0.325 0.000 1.460 142 N HN 0.298 nan 8.380 nan 0.000 0.514 143 V N 1.353 121.290 119.914 0.038 0.000 3.032 143 V HA -0.027 4.093 4.120 -0.000 0.000 0.307 143 V C 0.881 176.994 176.094 0.031 0.000 1.097 143 V CA 0.128 62.456 62.300 0.046 0.000 1.191 143 V CB 0.541 32.400 31.823 0.061 0.000 0.964 143 V HN 0.524 nan 8.190 nan 0.000 0.494 144 E N 2.696 122.916 120.200 0.034 0.000 2.176 144 E HA 0.348 4.698 4.350 -0.000 0.000 0.267 144 E C 0.490 177.112 176.600 0.038 0.000 0.893 144 E CA -0.671 55.747 56.400 0.031 0.000 0.761 144 E CB 1.411 31.130 29.700 0.031 0.000 1.133 144 E HN 0.617 nan 8.360 nan 0.000 0.409 145 M N 2.160 121.785 119.600 0.042 0.000 2.074 145 M HA -0.010 4.470 4.480 -0.000 0.000 0.259 145 M C 0.765 177.113 176.300 0.080 0.000 1.079 145 M CA 1.455 56.798 55.300 0.072 0.000 1.119 145 M CB -0.348 32.293 32.600 0.068 0.000 1.297 145 M HN 0.309 nan 8.290 nan 0.000 0.416 146 K N 0.609 121.047 120.400 0.064 0.000 2.090 146 K HA 0.178 4.498 4.320 -0.000 0.000 0.250 146 K C -1.828 174.787 176.600 0.025 0.000 1.004 146 K CA -1.453 54.868 56.287 0.057 0.000 0.919 146 K CB 0.137 32.668 32.500 0.051 0.000 1.045 146 K HN 0.043 nan 8.250 nan 0.000 0.471 147 P HA -0.006 nan 4.420 nan 0.000 0.247 147 P C 0.391 177.693 177.300 0.004 0.000 1.225 147 P CA 0.684 63.779 63.100 -0.009 0.000 0.768 147 P CB 0.271 31.951 31.700 -0.033 0.000 1.020 148 G N -0.707 108.102 108.800 0.014 0.000 3.941 148 G HA2 0.012 3.972 3.960 -0.000 0.000 0.222 148 G HA3 0.012 3.972 3.960 -0.000 0.000 0.222 148 G C 1.106 176.021 174.900 0.025 0.000 1.118 148 G CA -0.054 45.057 45.100 0.018 0.000 0.880 148 G HN 0.123 nan 8.290 nan 0.000 0.546 149 K N 0.327 120.743 120.400 0.027 0.000 1.965 149 K HA 0.262 4.582 4.320 -0.000 0.000 0.214 149 K C 1.690 178.312 176.600 0.036 0.000 1.046 149 K CA 2.153 58.456 56.287 0.026 0.000 0.944 149 K CB -0.200 32.311 32.500 0.019 0.000 0.726 149 K HN 0.490 nan 8.250 nan 0.000 0.441 150 G N -1.578 107.247 108.800 0.042 0.000 3.290 150 G HA2 0.169 4.129 3.960 -0.000 0.000 0.220 150 G HA3 0.169 4.129 3.960 -0.000 0.000 0.220 150 G C 0.036 174.985 174.900 0.082 0.000 0.940 150 G CA -0.123 45.025 45.100 0.079 0.000 0.884 150 G HN 0.782 nan 8.290 nan 0.000 0.649 151 G N -0.317 108.502 108.800 0.031 0.000 3.019 151 G HA2 0.243 4.203 3.960 -0.000 0.000 0.686 151 G HA3 0.243 4.203 3.960 -0.000 0.000 0.686 151 G C 0.022 174.878 174.900 -0.073 0.000 1.056 151 G CA 0.388 45.494 45.100 0.011 0.000 0.774 151 G HN 1.064 nan 8.290 nan 0.000 0.583 152 Q N 0.617 120.379 119.800 -0.062 0.000 1.982 152 Q HA 0.240 4.580 4.340 -0.000 0.000 0.208 152 Q C 0.877 176.843 176.000 -0.056 0.000 0.751 152 Q CA -0.254 55.488 55.803 -0.102 0.000 0.914 152 Q CB 0.994 29.684 28.738 -0.079 0.000 1.207 152 Q HN 0.583 nan 8.270 nan 0.000 0.433 153 L N 1.215 122.428 121.223 -0.016 0.000 2.343 153 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 153 L C 0.370 177.256 176.870 0.027 0.000 1.056 153 L CA -0.806 54.040 54.840 0.009 0.000 0.804 153 L CB 1.036 43.114 42.059 0.031 0.000 1.203 153 L HN 0.166 nan 8.230 nan 0.000 0.440 154 A N 2.358 125.198 122.820 0.034 0.000 2.091 154 A HA -0.215 4.105 4.320 -0.000 0.000 0.270 154 A C 0.999 178.642 177.584 0.098 0.000 1.368 154 A CA 0.972 53.049 52.037 0.067 0.000 0.745 154 A CB -1.050 18.020 19.000 0.116 0.000 1.173 154 A HN 0.930 nan 8.150 nan 0.000 0.322 155 R N -0.023 120.514 120.500 0.062 0.000 2.373 155 R HA 0.191 4.531 4.340 -0.000 0.000 0.221 155 R C 1.088 177.441 176.300 0.089 0.000 0.893 155 R CA 0.754 56.901 56.100 0.077 0.000 1.049 155 R CB 0.552 30.860 30.300 0.014 0.000 1.119 155 R HN 0.700 nan 8.270 nan 0.000 0.535 156 S N 0.364 116.101 115.700 0.061 0.000 2.632 156 S HA 0.529 4.999 4.470 -0.000 0.000 0.271 156 S C 0.057 174.688 174.600 0.052 0.000 1.260 156 S CA -0.668 57.555 58.200 0.038 0.000 1.010 156 S CB 1.045 64.265 63.200 0.033 0.000 0.965 156 S HN 0.295 nan 8.310 nan 0.000 0.534 157 A N 2.182 125.005 122.820 0.005 0.000 2.566 157 A HA 0.451 4.771 4.320 -0.000 0.000 0.245 157 A C 1.584 179.217 177.584 0.082 0.000 1.056 157 A CA 0.572 52.626 52.037 0.027 0.000 0.757 157 A CB -1.475 17.497 19.000 -0.046 0.000 0.979 157 A HN 2.183 nan 8.150 nan 0.000 0.508 158 G N 1.824 110.678 108.800 0.089 0.000 2.267 158 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 158 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 158 G C 0.724 175.687 174.900 0.105 0.000 0.998 158 G CA 1.263 46.430 45.100 0.111 0.000 0.620 158 G HN 2.267 nan 8.290 nan 0.000 0.529 159 T N -0.246 114.343 114.554 0.059 0.000 2.901 159 T HA 0.615 4.965 4.350 -0.000 0.000 0.301 159 T C -0.105 174.641 174.700 0.077 0.000 1.012 159 T CA 0.526 62.609 62.100 -0.028 0.000 1.135 159 T CB 1.315 70.183 68.868 0.000 0.000 0.936 159 T HN 1.621 nan 8.240 nan 0.000 0.539 160 Y N -0.040 120.300 120.300 0.067 0.000 2.689 160 Y HA 0.781 5.331 4.550 -0.000 0.000 0.333 160 Y C -1.701 174.239 175.900 0.066 0.000 1.190 160 Y CA -1.951 56.192 58.100 0.072 0.000 1.063 160 Y CB 0.760 39.240 38.460 0.033 0.000 1.294 160 Y HN 0.511 nan 8.280 nan 0.000 0.466 161 V N 1.891 122.030 119.914 0.376 0.000 2.623 161 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 161 V C -0.950 175.284 176.094 0.234 0.000 1.054 161 V CA -0.803 61.645 62.300 0.247 0.000 0.882 161 V CB 1.646 33.556 31.823 0.144 0.000 1.002 161 V HN 0.827 nan 8.190 nan 0.000 0.424 162 Q N 3.960 123.887 119.800 0.211 0.000 2.230 162 Q HA 0.572 4.912 4.340 -0.000 0.000 0.253 162 Q C -0.834 175.219 176.000 0.088 0.000 0.919 162 Q CA -0.659 55.223 55.803 0.131 0.000 0.908 162 Q CB 2.198 31.013 28.738 0.127 0.000 1.245 162 Q HN 0.525 nan 8.270 nan 0.000 0.437 163 I N 3.147 123.754 120.570 0.062 0.000 2.325 163 I HA 0.038 4.208 4.170 -0.000 0.000 0.291 163 I C 0.764 176.904 176.117 0.039 0.000 1.019 163 I CA 0.083 61.412 61.300 0.048 0.000 1.302 163 I CB 1.116 39.139 38.000 0.038 0.000 1.401 163 I HN 0.576 nan 8.210 nan 0.000 0.485 164 V N 5.231 125.168 119.914 0.038 0.000 2.949 164 V HA 0.375 4.495 4.120 -0.000 0.000 0.245 164 V C 0.774 176.883 176.094 0.025 0.000 1.086 164 V CA 0.728 63.047 62.300 0.031 0.000 1.097 164 V CB 0.168 32.010 31.823 0.032 0.000 0.762 164 V HN 0.871 nan 8.190 nan 0.000 0.470 165 A N 0.772 123.608 122.820 0.026 0.000 2.597 165 A HA 0.735 5.055 4.320 -0.000 0.000 0.292 165 A C -0.299 177.300 177.584 0.025 0.000 1.057 165 A CA -0.605 51.446 52.037 0.022 0.000 0.674 165 A CB 1.009 20.021 19.000 0.019 0.000 1.278 165 A HN 0.357 nan 8.150 nan 0.000 0.416 166 R N 0.656 121.170 120.500 0.022 0.000 2.727 166 R HA 0.293 4.633 4.340 -0.000 0.000 0.410 166 R C -1.466 174.850 176.300 0.027 0.000 1.101 166 R CA -0.551 55.562 56.100 0.023 0.000 1.045 166 R CB 0.101 30.408 30.300 0.013 0.000 1.380 166 R HN 0.448 nan 8.270 nan 0.000 0.587 167 D N 2.437 122.855 120.400 0.029 0.000 2.380 167 D HA 0.198 4.838 4.640 -0.000 0.000 0.270 167 D C 1.027 177.353 176.300 0.043 0.000 1.363 167 D CA 1.741 55.757 54.000 0.027 0.000 1.057 167 D CB 0.657 41.468 40.800 0.017 0.000 1.096 167 D HN 0.652 nan 8.370 nan 0.000 0.524 168 G N 1.532 110.356 108.800 0.039 0.000 2.512 168 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.210 168 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.210 168 G C 0.718 175.652 174.900 0.057 0.000 1.295 168 G CA -0.109 45.023 45.100 0.053 0.000 0.934 168 G HN 0.549 nan 8.290 nan 0.000 0.554 169 A N -0.883 121.984 122.820 0.079 0.000 2.248 169 A HA 0.499 4.819 4.320 -0.000 0.000 0.210 169 A C 0.564 178.073 177.584 -0.125 0.000 1.174 169 A CA 1.515 53.547 52.037 -0.009 0.000 0.750 169 A CB -0.353 18.643 19.000 -0.007 0.000 0.780 169 A HN 0.952 nan 8.150 nan 0.000 0.478 170 Y N -2.691 117.570 120.300 -0.065 0.000 2.562 170 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 170 Y C -0.176 175.685 175.900 -0.064 0.000 1.025 170 Y CA -0.981 57.066 58.100 -0.089 0.000 1.082 170 Y CB 2.083 40.460 38.460 -0.139 0.000 1.264 170 Y HN -0.175 nan 8.280 nan 0.000 0.478 171 V N 1.486 121.454 119.914 0.089 0.000 2.487 171 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 171 V C -0.440 175.690 176.094 0.059 0.000 1.028 171 V CA -0.805 61.526 62.300 0.051 0.000 0.860 171 V CB 1.945 33.779 31.823 0.018 0.000 0.991 171 V HN 0.795 nan 8.190 nan 0.000 0.427 172 T N 7.093 121.674 114.554 0.046 0.000 2.749 172 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 172 T C -0.734 173.991 174.700 0.042 0.000 0.970 172 T CA -0.543 61.580 62.100 0.039 0.000 0.980 172 T CB 0.112 68.996 68.868 0.025 0.000 0.924 172 T HN 0.480 nan 8.240 nan 0.000 0.456 173 L N 3.031 124.283 121.223 0.049 0.000 2.333 173 L HA 0.679 5.019 4.340 -0.000 0.000 0.269 173 L C -0.061 176.844 176.870 0.058 0.000 1.010 173 L CA -1.348 53.526 54.840 0.057 0.000 0.818 173 L CB 1.401 43.498 42.059 0.065 0.000 1.306 173 L HN 0.720 nan 8.230 nan 0.000 0.430 174 R N 2.323 122.862 120.500 0.066 0.000 2.233 174 R HA 0.586 4.926 4.340 -0.000 0.000 0.334 174 R C -0.365 175.973 176.300 0.064 0.000 1.037 174 R CA -0.502 55.635 56.100 0.062 0.000 0.920 174 R CB 0.372 30.712 30.300 0.067 0.000 1.137 174 R HN 0.728 nan 8.270 nan 0.000 0.492 175 L N 2.772 124.019 121.223 0.041 0.000 2.444 175 L HA 0.146 4.486 4.340 -0.000 0.000 0.251 175 L C 1.800 178.649 176.870 -0.035 0.000 1.247 175 L CA -0.628 54.220 54.840 0.014 0.000 0.825 175 L CB 0.182 42.248 42.059 0.012 0.000 1.129 175 L HN 0.564 nan 8.230 nan 0.000 0.527 176 R N 0.393 120.833 120.500 -0.101 0.000 2.152 176 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 176 R C 2.117 178.363 176.300 -0.090 0.000 1.117 176 R CA 1.519 57.512 56.100 -0.178 0.000 0.981 176 R CB -0.384 29.789 30.300 -0.210 0.000 0.870 176 R HN 0.836 nan 8.270 nan 0.000 0.451 177 S N -1.155 114.518 115.700 -0.046 0.000 2.607 177 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 177 S C 1.487 176.082 174.600 -0.008 0.000 0.969 177 S CA 0.622 58.809 58.200 -0.022 0.000 0.927 177 S CB 0.326 63.520 63.200 -0.010 0.000 0.772 177 S HN 0.484 nan 8.310 nan 0.000 0.533 178 G N 1.177 109.974 108.800 -0.005 0.000 2.225 178 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 178 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 178 G C -0.080 174.831 174.900 0.018 0.000 0.988 178 G CA 0.287 45.393 45.100 0.011 0.000 0.625 178 G HN 0.710 nan 8.290 nan 0.000 0.527 179 E N 0.720 120.930 120.200 0.016 0.000 2.398 179 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 179 E C 0.391 177.009 176.600 0.030 0.000 1.046 179 E CA -0.369 56.044 56.400 0.022 0.000 0.908 179 E CB 0.150 29.863 29.700 0.022 0.000 0.963 179 E HN 0.144 nan 8.360 nan 0.000 0.431 180 M N 3.852 123.471 119.600 0.032 0.000 2.157 180 M HA 0.343 4.823 4.480 -0.000 0.000 0.354 180 M C -0.148 176.178 176.300 0.043 0.000 1.170 180 M CA -0.160 55.161 55.300 0.035 0.000 1.060 180 M CB 1.059 33.676 32.600 0.028 0.000 1.615 180 M HN 0.419 nan 8.290 nan 0.000 0.460 181 R N 2.321 122.852 120.500 0.051 0.000 2.574 181 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 181 R C -1.041 175.292 176.300 0.055 0.000 1.004 181 R CA -0.565 55.576 56.100 0.068 0.000 0.895 181 R CB 2.224 32.577 30.300 0.087 0.000 1.191 181 R HN 0.654 nan 8.270 nan 0.000 0.444 182 K N 2.811 123.229 120.400 0.030 0.000 2.262 182 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 182 K C 0.589 177.195 176.600 0.011 0.000 1.066 182 K CA -0.224 56.060 56.287 -0.006 0.000 0.901 182 K CB 2.220 34.634 32.500 -0.143 0.000 1.089 182 K HN 0.281 nan 8.250 nan 0.000 0.476 183 V N 2.652 122.617 119.914 0.084 0.000 2.523 183 V HA 0.039 4.159 4.120 -0.000 0.000 0.226 183 V C 0.786 176.888 176.094 0.014 0.000 1.107 183 V CA 1.427 63.770 62.300 0.071 0.000 1.121 183 V CB 0.220 32.074 31.823 0.051 0.000 0.753 183 V HN 0.971 nan 8.190 nan 0.000 0.497 184 E N -2.890 117.219 120.200 -0.151 0.000 1.728 184 E HA 0.153 4.503 4.350 -0.000 0.000 0.184 184 E C 0.820 177.198 176.600 -0.371 0.000 0.835 184 E CA 0.906 56.959 56.400 -0.579 0.000 1.178 184 E CB 0.533 29.971 29.700 -0.436 0.000 3.283 184 E HN 0.770 nan 8.360 nan 0.000 0.662 185 A N 1.173 123.894 122.820 -0.165 0.000 1.693 185 A HA -0.318 4.002 4.320 -0.000 0.000 0.227 185 A C 1.153 178.685 177.584 -0.087 0.000 0.457 185 A CA 2.170 54.147 52.037 -0.101 0.000 1.106 185 A CB -1.943 16.994 19.000 -0.105 0.000 1.453 185 A HN 0.270 nan 8.150 nan 0.000 0.714 186 D N 0.467 120.794 120.400 -0.122 0.000 2.403 186 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 186 D C 0.574 176.842 176.300 -0.053 0.000 0.995 186 D CA 1.132 55.082 54.000 -0.083 0.000 0.928 186 D CB -0.815 39.925 40.800 -0.100 0.000 0.887 186 D HN 0.723 nan 8.370 nan 0.000 0.529 187 C N 1.412 120.682 119.300 -0.050 0.000 2.527 187 C HA 0.425 4.885 4.460 -0.000 0.000 0.396 187 C C 1.228 176.218 174.990 -0.001 0.000 1.289 187 C CA -1.236 57.771 59.018 -0.019 0.000 2.047 187 C CB 0.230 27.964 27.740 -0.011 0.000 2.568 187 C HN 0.076 nan 8.230 nan 0.000 0.573 188 R N 1.401 121.907 120.500 0.011 0.000 2.840 188 R HA 0.474 4.814 4.340 -0.000 0.000 0.282 188 R C 0.811 177.128 176.300 0.028 0.000 1.133 188 R CA 0.901 57.014 56.100 0.021 0.000 1.208 188 R CB 0.130 30.447 30.300 0.028 0.000 1.160 188 R HN 0.934 nan 8.270 nan 0.000 0.576 189 A N -1.067 121.775 122.820 0.036 0.000 2.487 189 A HA 0.156 4.476 4.320 -0.000 0.000 0.192 189 A C 0.036 177.654 177.584 0.055 0.000 1.709 189 A CA 0.383 52.447 52.037 0.044 0.000 1.105 189 A CB -1.248 17.784 19.000 0.053 0.000 1.081 189 A HN 1.028 nan 8.150 nan 0.000 0.445 190 T N -1.845 112.741 114.554 0.053 0.000 0.541 190 T HA -0.037 4.313 4.350 -0.000 0.000 0.774 190 T C -0.360 174.410 174.700 0.117 0.000 0.992 190 T CA 1.124 63.269 62.100 0.075 0.000 4.077 190 T CB -1.081 67.817 68.868 0.050 0.000 2.303 190 T HN 1.947 nan 8.240 nan 0.000 0.398 191 L N 0.863 122.182 121.223 0.160 0.000 2.513 191 L HA 0.705 5.045 4.340 -0.000 0.000 0.261 191 L C 0.114 177.046 176.870 0.104 0.000 0.945 191 L CA 1.501 56.418 54.840 0.129 0.000 0.848 191 L CB 1.501 43.599 42.059 0.066 0.000 1.334 191 L HN 2.444 nan 8.230 nan 0.000 0.407 192 G N 2.831 111.657 108.800 0.044 0.000 2.770 192 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 192 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 192 G C -0.948 173.807 174.900 -0.242 0.000 1.180 192 G CA -0.683 44.371 45.100 -0.078 0.000 0.767 192 G HN 0.785 nan 8.290 nan 0.000 0.646 193 E N -0.210 119.883 120.200 -0.179 0.000 2.502 193 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 193 E C 1.112 177.520 176.600 -0.321 0.000 0.974 193 E CA 0.164 56.477 56.400 -0.145 0.000 0.936 193 E CB 1.550 31.212 29.700 -0.063 0.000 0.926 193 E HN 0.823 nan 8.360 nan 0.000 0.459 194 V N 3.805 123.536 119.914 -0.305 0.000 2.963 194 V HA 0.181 4.301 4.120 -0.000 0.000 0.306 194 V C 1.007 177.068 176.094 -0.055 0.000 1.077 194 V CA 0.569 62.730 62.300 -0.231 0.000 1.124 194 V CB 0.972 32.881 31.823 0.143 0.000 0.987 194 V HN 0.776 nan 8.190 nan 0.000 0.487 195 G N 3.919 112.708 108.800 -0.019 0.000 2.518 195 G HA2 0.096 4.056 3.960 -0.000 0.000 0.284 195 G HA3 0.096 4.056 3.960 -0.000 0.000 0.284 195 G C 0.691 175.612 174.900 0.035 0.000 1.362 195 G CA 0.640 45.745 45.100 0.008 0.000 1.065 195 G HN 1.162 nan 8.290 nan 0.000 0.561 196 N N -1.818 116.909 118.700 0.045 0.000 3.921 196 N HA -0.378 4.362 4.740 -0.000 0.000 0.220 196 N C 1.872 177.435 175.510 0.087 0.000 0.235 196 N CA 3.802 56.896 53.050 0.073 0.000 2.805 196 N CB -1.406 37.128 38.487 0.078 0.000 1.351 196 N HN 1.997 nan 8.380 nan 0.000 0.341 197 A N -0.083 122.800 122.820 0.105 0.000 2.066 197 A HA -0.348 3.972 4.320 -0.000 0.000 0.231 197 A C 1.062 178.712 177.584 0.110 0.000 0.465 197 A CA 2.897 54.996 52.037 0.104 0.000 1.110 197 A CB -2.238 16.809 19.000 0.078 0.000 1.434 197 A HN 0.894 nan 8.150 nan 0.000 0.706 198 E N -0.257 120.004 120.200 0.101 0.000 2.416 198 E HA 0.107 4.457 4.350 -0.000 0.000 0.189 198 E C 1.059 177.725 176.600 0.110 0.000 1.091 198 E CA 0.650 57.100 56.400 0.084 0.000 0.889 198 E CB -0.416 29.323 29.700 0.065 0.000 1.015 198 E HN 0.921 nan 8.360 nan 0.000 0.479 199 H N 2.151 121.250 119.070 0.049 0.000 2.521 199 H HA -0.018 4.538 4.556 -0.000 0.000 0.286 199 H C 1.815 177.174 175.328 0.051 0.000 1.034 199 H CA 1.715 57.797 56.048 0.056 0.000 1.278 199 H CB 0.096 29.893 29.762 0.059 0.000 1.386 199 H HN 0.419 nan 8.280 nan 0.000 0.567 200 M N -1.472 118.069 119.600 -0.098 0.000 2.428 200 M HA 0.124 4.604 4.480 -0.000 0.000 0.239 200 M C 0.553 176.807 176.300 -0.075 0.000 1.121 200 M CA 0.367 55.581 55.300 -0.144 0.000 1.019 200 M CB 0.484 33.053 32.600 -0.051 0.000 1.485 200 M HN 0.078 nan 8.290 nan 0.000 0.484 201 L N 1.090 122.292 121.223 -0.034 0.000 2.376 201 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 201 L C 1.421 178.283 176.870 -0.014 0.000 1.133 201 L CA 0.778 55.613 54.840 -0.009 0.000 0.816 201 L CB -0.972 41.095 42.059 0.013 0.000 0.933 201 L HN 0.476 nan 8.230 nan 0.000 0.449 202 R N -0.841 119.635 120.500 -0.040 0.000 2.873 202 R HA -0.023 4.317 4.340 -0.000 0.000 0.267 202 R C 0.775 177.067 176.300 -0.014 0.000 1.009 202 R CA 0.408 56.494 56.100 -0.024 0.000 1.152 202 R CB 0.847 31.112 30.300 -0.059 0.000 1.047 202 R HN -0.073 nan 8.270 nan 0.000 0.470 203 V N 3.756 123.677 119.914 0.012 0.000 3.443 203 V HA 0.055 4.175 4.120 -0.000 0.000 0.277 203 V C 1.051 177.159 176.094 0.024 0.000 1.648 203 V CA 0.356 62.666 62.300 0.017 0.000 1.058 203 V CB -0.246 31.600 31.823 0.038 0.000 0.877 203 V HN 0.984 nan 8.190 nan 0.000 0.417 204 L N 0.151 121.398 121.223 0.041 0.000 3.497 204 L HA -0.380 3.960 4.340 -0.000 0.000 0.054 204 L C 1.691 178.594 176.870 0.055 0.000 4.400 204 L CA 1.821 56.694 54.840 0.055 0.000 0.545 204 L CB -1.850 40.219 42.059 0.017 0.000 3.530 204 L HN 0.722 nan 8.230 nan 0.000 0.785 205 G N -0.174 108.642 108.800 0.028 0.000 2.953 205 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.201 205 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.201 205 G C 0.009 174.902 174.900 -0.012 0.000 1.501 205 G CA 0.517 45.641 45.100 0.040 0.000 1.094 205 G HN 0.721 nan 8.290 nan 0.000 0.555 206 K N 0.012 120.383 120.400 -0.049 0.000 2.279 206 K HA 0.890 5.210 4.320 -0.000 0.000 0.238 206 K C 1.381 177.883 176.600 -0.162 0.000 1.084 206 K CA 0.045 56.273 56.287 -0.098 0.000 0.885 206 K CB 1.556 34.000 32.500 -0.094 0.000 1.319 206 K HN 0.801 nan 8.250 nan 0.000 0.494 207 A N 0.361 123.079 122.820 -0.171 0.000 1.969 207 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 207 A C 2.082 179.475 177.584 -0.318 0.000 1.169 207 A CA 1.730 53.653 52.037 -0.189 0.000 0.635 207 A CB -1.398 17.519 19.000 -0.138 0.000 0.810 207 A HN 0.879 nan 8.150 nan 0.000 0.445 208 G N -0.268 108.263 108.800 -0.449 0.000 2.432 208 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.219 208 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.219 208 G C 1.691 175.702 174.900 -1.482 0.000 1.135 208 G CA 1.323 45.913 45.100 -0.851 0.000 0.767 208 G HN 0.760 nan 8.290 nan 0.000 0.550 209 A N 1.066 123.297 122.820 -0.981 0.000 1.940 209 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 209 A C 2.762 180.119 177.584 -0.379 0.000 1.176 209 A CA 2.407 54.088 52.037 -0.593 0.000 0.631 209 A CB -0.640 18.299 19.000 -0.101 0.000 0.814 209 A HN 0.772 nan 8.150 nan 0.000 0.446 210 A N -1.194 121.449 122.820 -0.295 0.000 1.935 210 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 210 A C 2.211 179.730 177.584 -0.109 0.000 1.178 210 A CA 1.005 52.968 52.037 -0.124 0.000 0.640 210 A CB -0.327 18.618 19.000 -0.091 0.000 0.825 210 A HN 0.342 nan 8.150 nan 0.000 0.447 211 R N -0.126 120.243 120.500 -0.219 0.000 2.088 211 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 211 R C 1.781 178.108 176.300 0.046 0.000 1.136 211 R CA 1.735 57.774 56.100 -0.102 0.000 0.926 211 R CB -1.349 28.867 30.300 -0.141 0.000 0.837 211 R HN 0.908 nan 8.270 nan 0.000 0.429 212 W N 0.749 122.083 121.300 0.057 0.000 3.109 212 W HA 0.146 4.806 4.660 -0.000 0.000 0.242 212 W C 1.004 177.579 176.519 0.093 0.000 1.318 212 W CA -0.524 56.865 57.345 0.073 0.000 1.491 212 W CB -0.767 28.742 29.460 0.082 0.000 1.120 212 W HN -0.048 nan 8.180 nan 0.000 0.715 213 R N 0.629 121.356 120.500 0.379 0.000 2.397 213 R HA 0.306 4.646 4.340 -0.000 0.000 0.241 213 R C 1.567 177.983 176.300 0.195 0.000 0.914 213 R CA 0.706 56.990 56.100 0.308 0.000 1.071 213 R CB 0.036 30.477 30.300 0.235 0.000 1.116 213 R HN 0.189 nan 8.270 nan 0.000 0.524 214 G N 0.320 109.220 108.800 0.168 0.000 2.171 214 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.238 214 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.238 214 G C -0.591 174.370 174.900 0.102 0.000 1.039 214 G CA 0.137 45.312 45.100 0.125 0.000 0.759 214 G HN 0.131 nan 8.290 nan 0.000 0.501 215 V N 1.447 121.414 119.914 0.088 0.000 2.380 215 V HA 0.528 4.648 4.120 -0.000 0.000 0.286 215 V C 0.509 176.642 176.094 0.065 0.000 1.015 215 V CA -1.412 60.935 62.300 0.078 0.000 0.834 215 V CB 1.335 33.192 31.823 0.056 0.000 1.009 215 V HN 0.357 nan 8.190 nan 0.000 0.428 216 R N 4.788 125.347 120.500 0.099 0.000 2.615 216 R HA 0.427 4.767 4.340 -0.000 0.000 0.270 216 R C -2.290 174.077 176.300 0.112 0.000 1.081 216 R CA -1.908 54.248 56.100 0.093 0.000 1.154 216 R CB 0.649 31.007 30.300 0.096 0.000 1.063 216 R HN 0.416 nan 8.270 nan 0.000 0.519 217 P HA 0.019 nan 4.420 nan 0.000 0.269 217 P C -0.636 176.740 177.300 0.126 0.000 1.217 217 P CA 0.053 63.185 63.100 0.052 0.000 0.783 217 P CB 0.438 32.155 31.700 0.028 0.000 0.898 218 T N 0.976 115.534 114.554 0.008 0.000 2.809 218 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 218 T C -0.082 174.631 174.700 0.021 0.000 1.015 218 T CA -0.472 61.608 62.100 -0.032 0.000 0.954 218 T CB 0.658 69.295 68.868 -0.386 0.000 0.950 218 T HN 0.083 nan 8.240 nan 0.000 0.450 219 V N 4.858 124.825 119.914 0.088 0.000 2.461 219 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 219 V C 0.668 176.777 176.094 0.025 0.000 1.047 219 V CA -0.939 61.387 62.300 0.042 0.000 0.955 219 V CB 0.420 32.267 31.823 0.041 0.000 0.988 219 V HN 0.738 nan 8.190 nan 0.000 0.471 220 R N 3.225 123.721 120.500 -0.006 0.000 2.543 220 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 220 R C 1.588 177.821 176.300 -0.112 0.000 1.074 220 R CA 0.441 56.522 56.100 -0.031 0.000 1.076 220 R CB 0.271 30.571 30.300 0.001 0.000 0.993 220 R HN 0.861 nan 8.270 nan 0.000 0.459 221 G N 0.395 109.012 108.800 -0.304 0.000 2.421 221 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.216 221 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.216 221 G C 1.289 176.005 174.900 -0.307 0.000 1.171 221 G CA 1.216 45.894 45.100 -0.704 0.000 0.775 221 G HN 0.629 nan 8.290 nan 0.000 0.543 222 T N 0.756 115.240 114.554 -0.118 0.000 3.052 222 T HA 0.151 4.501 4.350 -0.000 0.000 0.270 222 T C 1.669 176.333 174.700 -0.059 0.000 1.147 222 T CA 1.492 63.534 62.100 -0.097 0.000 1.089 222 T CB -0.364 68.547 68.868 0.071 0.000 0.875 222 T HN 0.329 nan 8.240 nan 0.000 0.541 223 A N 0.322 123.108 122.820 -0.057 0.000 2.713 223 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 223 A C 0.434 177.995 177.584 -0.039 0.000 1.255 223 A CA -0.561 51.455 52.037 -0.034 0.000 0.955 223 A CB -0.069 18.919 19.000 -0.019 0.000 1.149 223 A HN 0.539 nan 8.150 nan 0.000 0.538 224 M N -1.352 118.217 119.600 -0.051 0.000 2.828 224 M HA 0.408 4.888 4.480 -0.000 0.000 0.284 224 M C -1.123 175.158 176.300 -0.032 0.000 1.166 224 M CA -0.894 54.386 55.300 -0.034 0.000 0.770 224 M CB 0.859 33.446 32.600 -0.023 0.000 1.741 224 M HN 0.150 nan 8.290 nan 0.000 0.443 225 N N -0.066 118.620 118.700 -0.023 0.000 2.319 225 N HA 0.391 5.131 4.740 -0.000 0.000 0.305 225 N C -2.306 173.192 175.510 -0.021 0.000 1.103 225 N CA -1.292 51.743 53.050 -0.024 0.000 0.815 225 N CB 1.335 39.809 38.487 -0.022 0.000 1.288 225 N HN 0.177 nan 8.380 nan 0.000 0.493 226 P HA -0.311 nan 4.420 nan 0.000 0.224 226 P C 1.411 178.695 177.300 -0.027 0.000 1.153 226 P CA 1.702 64.789 63.100 -0.022 0.000 0.947 226 P CB 0.060 31.746 31.700 -0.023 0.000 0.790 227 V N -2.682 117.213 119.914 -0.032 0.000 2.568 227 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 227 V C 1.553 177.610 176.094 -0.063 0.000 1.072 227 V CA 2.458 64.732 62.300 -0.043 0.000 1.084 227 V CB -1.397 30.404 31.823 -0.035 0.000 0.676 227 V HN 0.045 nan 8.190 nan 0.000 0.469 228 D N -1.243 119.127 120.400 -0.050 0.000 2.305 228 D HA 0.117 4.757 4.640 -0.000 0.000 0.206 228 D C 0.699 176.955 176.300 -0.074 0.000 0.974 228 D CA 1.007 54.969 54.000 -0.063 0.000 0.871 228 D CB 0.070 40.850 40.800 -0.032 0.000 0.947 228 D HN 0.657 nan 8.370 nan 0.000 0.516 229 H N -1.469 117.507 119.070 -0.157 0.000 3.112 229 H HA 0.149 4.705 4.556 -0.000 0.000 0.347 229 H C -2.227 173.008 175.328 -0.155 0.000 1.188 229 H CA -1.144 54.780 56.048 -0.207 0.000 1.240 229 H CB 2.386 32.017 29.762 -0.218 0.000 1.920 229 H HN -0.350 nan 8.280 nan 0.000 0.535 230 P HA -0.120 nan 4.420 nan 0.000 0.220 230 P C 0.605 178.034 177.300 0.214 0.000 1.144 230 P CA 1.471 64.633 63.100 0.103 0.000 0.800 230 P CB 0.277 32.018 31.700 0.068 0.000 0.772 231 H N -1.911 117.202 119.070 0.072 0.000 2.455 231 H HA 0.170 4.726 4.556 -0.000 0.000 0.333 231 H C 1.717 176.887 175.328 -0.263 0.000 1.180 231 H CA 0.181 56.051 56.048 -0.298 0.000 1.738 231 H CB -0.825 28.606 29.762 -0.552 0.000 1.548 231 H HN 0.042 nan 8.280 nan 0.000 0.642 232 G N 0.126 108.869 108.800 -0.094 0.000 2.634 232 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.309 232 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.309 232 G C 0.481 175.312 174.900 -0.115 0.000 1.265 232 G CA 0.409 45.455 45.100 -0.090 0.000 0.998 232 G HN 1.392 nan 8.290 nan 0.000 0.551 233 G N -1.214 107.540 108.800 -0.076 0.000 3.429 233 G HA2 0.450 4.410 3.960 -0.000 0.000 0.605 233 G HA3 0.450 4.410 3.960 -0.000 0.000 0.605 233 G C 0.964 175.833 174.900 -0.052 0.000 0.973 233 G CA 0.692 45.751 45.100 -0.069 0.000 0.774 233 G HN 2.273 nan 8.290 nan 0.000 0.422 234 G N 0.097 108.876 108.800 -0.035 0.000 2.494 234 G HA2 0.658 4.618 3.960 -0.000 0.000 0.270 234 G HA3 0.658 4.618 3.960 -0.000 0.000 0.270 234 G C 0.472 175.360 174.900 -0.020 0.000 1.423 234 G CA 0.772 45.857 45.100 -0.025 0.000 1.055 234 G HN 1.677 nan 8.290 nan 0.000 0.536 235 E N -1.836 118.356 120.200 -0.014 0.000 2.264 235 E HA 0.003 4.353 4.350 -0.000 0.000 0.223 235 E C 0.384 176.979 176.600 -0.007 0.000 1.220 235 E CA 1.725 58.118 56.400 -0.010 0.000 0.692 235 E CB -1.675 28.019 29.700 -0.010 0.000 1.203 235 E HN 2.213 nan 8.360 nan 0.000 0.384 236 G N 1.353 110.150 108.800 -0.005 0.000 2.694 236 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.247 236 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.247 236 G C 0.699 175.602 174.900 0.005 0.000 0.989 236 G CA 0.374 45.474 45.100 -0.001 0.000 1.252 236 G HN 0.409 nan 8.290 nan 0.000 0.483 237 R N 0.424 120.929 120.500 0.008 0.000 3.176 237 R HA -0.362 3.978 4.340 -0.000 0.000 0.242 237 R C 1.176 177.495 176.300 0.033 0.000 0.813 237 R CA 2.166 58.281 56.100 0.025 0.000 1.271 237 R CB -1.844 28.474 30.300 0.030 0.000 0.686 237 R HN 1.829 nan 8.270 nan 0.000 0.571 238 N N -1.493 117.233 118.700 0.044 0.000 5.240 238 N HA -0.203 4.537 4.740 -0.000 0.000 0.362 238 N C -0.003 175.578 175.510 0.118 0.000 1.162 238 N CA 1.583 54.665 53.050 0.053 0.000 2.721 238 N CB -0.492 37.999 38.487 0.006 0.000 0.515 238 N HN 0.434 nan 8.380 nan 0.000 0.779 239 F N -1.412 118.491 119.950 -0.079 0.000 1.946 239 F HA 0.470 4.997 4.527 -0.000 0.000 0.228 239 F C 1.675 177.402 175.800 -0.123 0.000 1.291 239 F CA 1.831 59.758 58.000 -0.121 0.000 1.163 239 F CB -0.500 38.413 39.000 -0.143 0.000 2.105 239 F HN 0.789 nan 8.300 nan 0.000 0.103 240 G N 1.403 110.399 108.800 0.327 0.000 3.909 240 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 240 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 240 G C 0.080 175.020 174.900 0.065 0.000 1.404 240 G CA 0.265 45.427 45.100 0.103 0.000 0.905 240 G HN 0.585 nan 8.290 nan 0.000 0.589 241 K N 1.545 121.957 120.400 0.021 0.000 2.457 241 K HA 0.411 4.731 4.320 -0.000 0.000 0.269 241 K C 0.355 177.002 176.600 0.077 0.000 0.969 241 K CA 0.445 56.727 56.287 -0.009 0.000 0.921 241 K CB 0.009 32.459 32.500 -0.084 0.000 0.940 241 K HN 0.703 nan 8.250 nan 0.000 0.517 242 H N 0.165 119.321 119.070 0.144 0.000 2.511 242 H HA 0.195 4.751 4.556 -0.000 0.000 0.346 242 H C -2.091 173.381 175.328 0.241 0.000 1.128 242 H CA -1.714 54.431 56.048 0.162 0.000 1.342 242 H CB 0.703 30.533 29.762 0.113 0.000 1.470 242 H HN 0.391 nan 8.280 nan 0.000 0.546 243 P HA -0.028 nan 4.420 nan 0.000 0.263 243 P C -1.203 176.355 177.300 0.431 0.000 1.195 243 P CA 0.283 63.636 63.100 0.421 0.000 0.762 243 P CB 0.382 32.234 31.700 0.252 0.000 0.799 244 V N 0.171 120.429 119.914 0.574 0.000 3.012 244 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 244 V C -0.168 176.050 176.094 0.208 0.000 1.166 244 V CA -1.070 61.425 62.300 0.325 0.000 0.974 244 V CB 1.598 33.590 31.823 0.282 0.000 1.040 244 V HN 0.522 nan 8.190 nan 0.000 0.428 245 T N 0.153 114.812 114.554 0.176 0.000 2.870 245 T HA 0.386 4.736 4.350 -0.000 0.000 0.300 245 T C -1.422 173.305 174.700 0.045 0.000 0.989 245 T CA -0.971 61.241 62.100 0.186 0.000 1.139 245 T CB 0.814 69.849 68.868 0.280 0.000 0.920 245 T HN 0.653 nan 8.240 nan 0.000 0.537 246 P HA -0.197 nan 4.420 nan 0.000 0.230 246 P C 0.393 177.158 177.300 -0.892 0.000 1.153 246 P CA 1.688 64.149 63.100 -1.065 0.000 0.891 246 P CB -0.054 30.789 31.700 -1.428 0.000 0.773 247 W N -1.283 119.910 121.300 -0.178 0.000 3.086 247 W HA 0.455 5.115 4.660 -0.000 0.000 0.436 247 W C 0.682 177.161 176.519 -0.066 0.000 0.939 247 W CA -0.043 57.236 57.345 -0.111 0.000 2.108 247 W CB -0.577 28.838 29.460 -0.074 0.000 1.093 247 W HN 0.024 nan 8.180 nan 0.000 0.783 248 G N 1.647 110.483 108.800 0.061 0.000 2.296 248 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.263 248 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.263 248 G C -0.348 174.626 174.900 0.123 0.000 0.887 248 G CA 0.295 45.449 45.100 0.090 0.000 1.318 248 G HN 0.213 nan 8.290 nan 0.000 0.403 249 V N 2.858 122.856 119.914 0.139 0.000 2.864 249 V HA 0.232 4.352 4.120 -0.000 0.000 0.378 249 V C 0.581 176.741 176.094 0.109 0.000 1.346 249 V CA 0.009 62.377 62.300 0.114 0.000 1.328 249 V CB 0.396 32.286 31.823 0.112 0.000 1.361 249 V HN 1.208 nan 8.190 nan 0.000 0.641 250 Q N -1.122 118.752 119.800 0.124 0.000 2.434 250 Q HA -0.255 4.085 4.340 -0.000 0.000 0.268 250 Q C 0.684 176.757 176.000 0.123 0.000 1.273 250 Q CA 1.210 57.087 55.803 0.124 0.000 0.861 250 Q CB -1.887 26.887 28.738 0.060 0.000 0.952 250 Q HN 0.580 nan 8.270 nan 0.000 0.301 251 T N 1.612 116.264 114.554 0.163 0.000 2.555 251 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 251 T C 0.534 175.297 174.700 0.105 0.000 1.083 251 T CA 1.803 63.989 62.100 0.143 0.000 1.179 251 T CB -0.001 68.973 68.868 0.176 0.000 0.863 251 T HN 0.488 nan 8.240 nan 0.000 0.412 252 K N 1.275 121.738 120.400 0.105 0.000 2.412 252 K HA 0.423 4.743 4.320 -0.000 0.000 0.281 252 K C 0.988 177.620 176.600 0.054 0.000 1.027 252 K CA 0.739 57.069 56.287 0.072 0.000 0.989 252 K CB 0.138 32.678 32.500 0.067 0.000 0.935 252 K HN 0.591 nan 8.250 nan 0.000 0.475 253 G N 1.612 110.435 108.800 0.038 0.000 2.545 253 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.240 253 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.240 253 G C -0.734 174.180 174.900 0.024 0.000 1.172 253 G CA -0.201 44.915 45.100 0.025 0.000 0.949 253 G HN 0.657 nan 8.290 nan 0.000 0.574 254 K N -1.734 118.676 120.400 0.016 0.000 1.929 254 K HA -0.191 4.129 4.320 -0.000 0.000 0.545 254 K C 1.069 177.675 176.600 0.011 0.000 1.695 254 K CA 1.847 58.142 56.287 0.013 0.000 1.020 254 K CB -0.697 31.817 32.500 0.022 0.000 1.614 254 K HN 0.833 nan 8.250 nan 0.000 0.730 255 K N -0.864 119.540 120.400 0.008 0.000 2.585 255 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 255 K C 0.840 177.441 176.600 0.001 0.000 1.403 255 K CA 2.003 58.292 56.287 0.004 0.000 1.021 255 K CB -0.052 32.448 32.500 -0.000 0.000 1.558 255 K HN 0.924 nan 8.250 nan 0.000 0.524 256 T N -1.675 112.878 114.554 -0.001 0.000 11.175 256 T HA -0.304 4.046 4.350 -0.000 0.000 0.406 256 T C 0.456 175.146 174.700 -0.016 0.000 1.540 256 T CA 1.503 63.598 62.100 -0.008 0.000 2.506 256 T CB -1.353 67.512 68.868 -0.006 0.000 2.817 256 T HN 0.217 nan 8.240 nan 0.000 0.982 257 R N 2.543 123.035 120.500 -0.013 0.000 2.590 257 R HA 0.560 4.900 4.340 -0.000 0.000 0.274 257 R C -0.381 175.907 176.300 -0.020 0.000 1.061 257 R CA 0.869 56.958 56.100 -0.017 0.000 1.081 257 R CB 0.784 31.076 30.300 -0.013 0.000 0.984 257 R HN 0.623 nan 8.270 nan 0.000 0.448 258 S N 2.355 118.039 115.700 -0.026 0.000 2.560 258 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 258 S C -0.855 173.724 174.600 -0.036 0.000 1.141 258 S CA -0.688 57.496 58.200 -0.028 0.000 0.902 258 S CB 1.112 64.295 63.200 -0.028 0.000 1.104 258 S HN 0.860 nan 8.310 nan 0.000 0.454 259 N N 1.762 120.439 118.700 -0.038 0.000 2.587 259 N HA 0.089 4.829 4.740 -0.000 0.000 0.341 259 N C -0.418 175.061 175.510 -0.051 0.000 0.585 259 N CA 0.659 53.679 53.050 -0.050 0.000 1.401 259 N CB -0.088 38.363 38.487 -0.061 0.000 1.700 259 N HN 0.734 nan 8.380 nan 0.000 1.698 260 K N -0.139 120.233 120.400 -0.047 0.000 3.572 260 K HA -0.231 4.089 4.320 -0.000 0.000 0.306 260 K C 0.970 177.535 176.600 -0.058 0.000 1.286 260 K CA 1.608 57.870 56.287 -0.042 0.000 1.010 260 K CB -0.902 31.579 32.500 -0.031 0.000 1.268 260 K HN 0.375 nan 8.250 nan 0.000 0.438 261 R N 1.400 121.849 120.500 -0.085 0.000 2.308 261 R HA 0.006 4.346 4.340 -0.000 0.000 0.202 261 R C 1.562 177.734 176.300 -0.213 0.000 0.898 261 R CA 1.536 57.566 56.100 -0.117 0.000 1.046 261 R CB 0.448 30.683 30.300 -0.108 0.000 1.026 261 R HN 0.341 nan 8.270 nan 0.000 0.512 262 T N -3.962 110.467 114.554 -0.208 0.000 3.016 262 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 262 T C 0.532 175.148 174.700 -0.140 0.000 0.968 262 T CA -0.224 61.679 62.100 -0.327 0.000 0.891 262 T CB 0.329 69.031 68.868 -0.277 0.000 1.149 262 T HN -0.043 nan 8.240 nan 0.000 0.524 263 D N 2.580 122.941 120.400 -0.065 0.000 2.311 263 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 263 D C 1.811 178.139 176.300 0.046 0.000 0.972 263 D CA 1.092 55.090 54.000 -0.004 0.000 0.887 263 D CB -0.084 40.710 40.800 -0.011 0.000 0.915 263 D HN 0.615 nan 8.370 nan 0.000 0.497 264 K N 0.162 120.606 120.400 0.072 0.000 2.288 264 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 264 K C 1.429 178.213 176.600 0.306 0.000 1.048 264 K CA 0.884 57.265 56.287 0.155 0.000 0.956 264 K CB -0.457 32.144 32.500 0.167 0.000 0.746 264 K HN 0.202 nan 8.250 nan 0.000 0.461 265 F N 0.390 120.309 119.950 -0.052 0.000 2.664 265 F HA 0.282 4.809 4.527 -0.000 0.000 0.296 265 F C 0.538 176.322 175.800 -0.026 0.000 1.125 265 F CA -0.712 57.261 58.000 -0.045 0.000 1.444 265 F CB 0.371 39.370 39.000 -0.001 0.000 1.114 265 F HN -0.144 nan 8.300 nan 0.000 0.576 266 I N 0.677 121.346 120.570 0.165 0.000 2.365 266 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 266 I C 0.713 176.859 176.117 0.049 0.000 1.004 266 I CA -0.336 61.016 61.300 0.088 0.000 1.311 266 I CB 1.700 39.736 38.000 0.060 0.000 1.401 266 I HN -0.139 nan 8.210 nan 0.000 0.491 267 V N 4.982 124.916 119.914 0.034 0.000 2.690 267 V HA 0.146 4.266 4.120 -0.000 0.000 0.240 267 V C 0.814 176.918 176.094 0.017 0.000 1.078 267 V CA 0.462 62.772 62.300 0.017 0.000 1.102 267 V CB -0.215 31.614 31.823 0.010 0.000 0.800 267 V HN 0.726 nan 8.190 nan 0.000 0.479 268 R N 1.100 121.613 120.500 0.020 0.000 2.500 268 R HA 0.345 4.685 4.340 -0.000 0.000 0.299 268 R C -0.316 175.996 176.300 0.019 0.000 1.038 268 R CA -0.627 55.483 56.100 0.018 0.000 0.903 268 R CB 1.121 31.431 30.300 0.017 0.000 1.177 268 R HN 0.210 nan 8.270 nan 0.000 0.455 269 R N 2.141 122.651 120.500 0.017 0.000 2.861 269 R HA -0.026 4.314 4.340 -0.000 0.000 0.268 269 R C 0.186 176.494 176.300 0.014 0.000 1.027 269 R CA -0.067 56.042 56.100 0.015 0.000 1.163 269 R CB 0.260 30.567 30.300 0.011 0.000 1.060 269 R HN 0.561 nan 8.270 nan 0.000 0.483 270 R N 1.512 122.020 120.500 0.012 0.000 2.586 270 R HA -0.017 4.323 4.340 -0.000 0.000 0.346 270 R C -0.755 175.551 176.300 0.010 0.000 1.044 270 R CA 0.548 56.654 56.100 0.010 0.000 1.004 270 R CB 0.058 30.362 30.300 0.008 0.000 0.968 270 R HN 0.432 nan 8.270 nan 0.000 0.438 271 S N 0.000 115.707 115.700 0.011 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.011 0.000 1.107 271 S CB 0.000 63.206 63.200 0.011 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517