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 2w94_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMSTQGLVQL LANAQCHLRT STNYNGVHTQ FNSALNYKNN GTNTIDGSEA DATA SEQUENCE WCSSIVDTNQ YIVAGCEVPR TFMCVALQGR GDADQWVTSY KIRYSLDNVS DATA SEQUENCE WFEYRNGAAV TGVTDRNTVV NHFFDTPIRA RSIAIHPLTW NGHISLRCEF DATA SEQUENCE YTQPVQSSVT QVGADIYTGD NCALNTGSGK REVVVPVKFQ FEFATLPKVA DATA SEQUENCE LNFDQIDCTD ATNQTRIGVQ PRNITTKGFD CVFYTWNENK VYSLRADYIA DATA SEQUENCE TALE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.579 177.584 -0.009 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 0 A CB 0.000 19.009 19.000 0.015 0.000 0.831 1 M N 1.644 121.239 119.600 -0.009 0.000 2.175 1 M HA -0.121 4.348 4.480 -0.019 0.000 0.264 1 M C 2.130 178.419 176.300 -0.019 0.000 1.063 1 M CA 2.315 57.607 55.300 -0.012 0.000 1.119 1 M CB -0.093 32.498 32.600 -0.015 0.000 1.377 1 M HN 0.682 nan 8.290 nan 0.000 0.415 2 S N -1.296 114.392 115.700 -0.019 0.000 2.440 2 S HA -0.107 4.352 4.470 -0.019 0.000 0.238 2 S C 1.464 176.097 174.600 0.054 0.000 1.010 2 S CA 1.474 59.670 58.200 -0.007 0.000 0.972 2 S CB -1.059 62.162 63.200 0.034 0.000 0.774 2 S HN 0.667 nan 8.310 nan 0.000 0.501 3 T N -1.784 112.755 114.554 -0.026 0.000 3.182 3 T HA 0.279 4.617 4.350 -0.019 0.000 0.277 3 T C 0.163 174.862 174.700 -0.002 0.000 1.013 3 T CA -0.605 61.446 62.100 -0.081 0.000 0.900 3 T CB -0.250 68.295 68.868 -0.537 0.000 1.098 3 T HN 0.463 nan 8.240 nan 0.000 0.543 4 Q N 0.981 120.787 119.800 0.011 0.000 2.304 4 Q HA 0.322 4.651 4.340 -0.019 0.000 0.301 4 Q C 1.426 177.449 176.000 0.040 0.000 1.063 4 Q CA 1.649 57.468 55.803 0.026 0.000 0.947 4 Q CB -0.333 28.412 28.738 0.012 0.000 1.201 4 Q HN 0.692 nan 8.270 nan 0.000 0.389 5 G N 2.978 111.807 108.800 0.048 0.000 2.199 5 G HA2 -0.250 3.699 3.960 -0.019 0.000 0.254 5 G HA3 -0.250 3.699 3.960 -0.019 0.000 0.254 5 G C -0.060 174.876 174.900 0.061 0.000 0.982 5 G CA 0.212 45.339 45.100 0.045 0.000 0.632 5 G HN 0.525 nan 8.290 nan 0.000 0.529 6 L N 0.762 122.042 121.223 0.094 0.000 2.375 6 L HA 0.642 4.970 4.340 -0.019 0.000 0.268 6 L C 0.871 177.822 176.870 0.134 0.000 1.058 6 L CA -1.267 53.647 54.840 0.123 0.000 0.803 6 L CB 1.713 43.884 42.059 0.187 0.000 1.212 6 L HN -0.074 nan 8.230 nan 0.000 0.451 7 V N 1.627 121.592 119.914 0.084 0.000 2.530 7 V HA 0.075 4.183 4.120 -0.019 0.000 0.282 7 V C 0.101 176.207 176.094 0.019 0.000 1.048 7 V CA -0.382 61.941 62.300 0.038 0.000 0.997 7 V CB 1.043 32.855 31.823 -0.018 0.000 0.987 7 V HN 0.715 nan 8.190 nan 0.000 0.477 8 Q N 4.207 124.001 119.800 -0.011 0.000 2.423 8 Q HA 0.315 4.644 4.340 -0.019 0.000 0.235 8 Q C 0.873 176.812 176.000 -0.102 0.000 1.100 8 Q CA -0.209 55.505 55.803 -0.149 0.000 0.908 8 Q CB 0.971 29.666 28.738 -0.072 0.000 1.312 8 Q HN 0.692 nan 8.270 nan 0.000 0.497 9 L N 1.738 122.904 121.223 -0.095 0.000 1.994 9 L HA -0.263 4.066 4.340 -0.019 0.000 0.208 9 L C 1.537 178.414 176.870 0.011 0.000 1.071 9 L CA 1.231 56.064 54.840 -0.011 0.000 0.745 9 L CB -0.158 41.942 42.059 0.068 0.000 0.892 9 L HN 0.631 nan 8.230 nan 0.000 0.431 10 L N -0.473 120.759 121.223 0.014 0.000 2.056 10 L HA -0.126 4.202 4.340 -0.019 0.000 0.207 10 L C 2.729 179.606 176.870 0.012 0.000 1.078 10 L CA 1.714 56.568 54.840 0.024 0.000 0.749 10 L CB -0.948 41.124 42.059 0.022 0.000 0.901 10 L HN 0.166 nan 8.230 nan 0.000 0.433 11 A N -0.591 122.224 122.820 -0.008 0.000 1.940 11 A HA -0.192 4.116 4.320 -0.019 0.000 0.219 11 A C 2.013 179.605 177.584 0.014 0.000 1.176 11 A CA 1.826 53.867 52.037 0.008 0.000 0.631 11 A CB -0.536 18.465 19.000 0.003 0.000 0.814 11 A HN 0.531 nan 8.150 nan 0.000 0.446 12 N N -0.664 118.040 118.700 0.007 0.000 2.336 12 N HA 0.235 4.964 4.740 -0.019 0.000 0.189 12 N C 0.588 176.108 175.510 0.017 0.000 1.113 12 N CA 0.755 53.812 53.050 0.011 0.000 0.858 12 N CB 0.184 38.674 38.487 0.005 0.000 0.970 12 N HN 0.558 nan 8.380 nan 0.000 0.471 13 A N 1.055 123.889 122.820 0.023 0.000 2.745 13 A HA -0.193 4.115 4.320 -0.019 0.000 0.296 13 A C 1.122 178.727 177.584 0.036 0.000 1.500 13 A CA 0.647 52.704 52.037 0.034 0.000 0.766 13 A CB -1.561 17.460 19.000 0.034 0.000 1.030 13 A HN 0.300 nan 8.150 nan 0.000 0.489 14 Q N -1.594 118.224 119.800 0.030 0.000 2.319 14 Q HA 0.161 4.490 4.340 -0.019 0.000 0.202 14 Q C 0.720 176.745 176.000 0.042 0.000 0.896 14 Q CA 1.215 57.033 55.803 0.026 0.000 0.942 14 Q CB 0.295 29.035 28.738 0.004 0.000 1.083 14 Q HN 1.301 nan 8.270 nan 0.000 0.510 15 C N -1.884 117.452 119.300 0.060 0.000 2.889 15 C HA 0.672 5.121 4.460 -0.019 0.000 0.307 15 C C 0.010 175.061 174.990 0.102 0.000 1.251 15 C CA -1.373 57.692 59.018 0.080 0.000 1.593 15 C CB 0.957 28.742 27.740 0.075 0.000 2.104 15 C HN 0.360 nan 8.230 nan 0.000 0.476 16 H N 0.282 119.368 119.070 0.025 0.000 2.525 16 H HA 0.721 5.265 4.556 -0.020 0.000 0.339 16 H C -0.956 174.374 175.328 0.004 0.000 1.109 16 H CA -0.279 55.780 56.048 0.018 0.000 1.352 16 H CB 0.634 30.404 29.762 0.015 0.000 1.461 16 H HN 0.728 nan 8.280 nan 0.000 0.533 17 L N 5.622 126.456 121.223 -0.648 0.000 2.325 17 L HA 0.486 4.814 4.340 -0.019 0.000 0.281 17 L C -0.100 176.447 176.870 -0.540 0.000 1.004 17 L CA -0.624 53.955 54.840 -0.435 0.000 0.823 17 L CB 1.526 43.398 42.059 -0.312 0.000 1.236 17 L HN 0.557 nan 8.230 nan 0.000 0.415 18 R N 1.657 121.992 120.500 -0.275 0.000 2.562 18 R HA 0.677 5.005 4.340 -0.019 0.000 0.298 18 R C -0.756 175.381 176.300 -0.272 0.000 0.961 18 R CA -0.351 55.635 56.100 -0.190 0.000 0.881 18 R CB 1.998 32.301 30.300 0.005 0.000 1.159 18 R HN 0.726 nan 8.270 nan 0.000 0.450 19 T N -0.301 114.038 114.554 -0.358 0.000 2.912 19 T HA 0.201 4.539 4.350 -0.019 0.000 0.288 19 T C 1.202 175.656 174.700 -0.410 0.000 1.030 19 T CA -0.430 61.342 62.100 -0.547 0.000 1.020 19 T CB 1.780 70.191 68.868 -0.762 0.000 1.056 19 T HN 0.614 nan 8.240 nan 0.000 0.480 20 S N 1.274 116.571 115.700 -0.672 0.000 2.356 20 S HA 0.103 4.562 4.470 -0.019 0.000 0.223 20 S C 1.065 175.527 174.600 -0.231 0.000 1.032 20 S CA 0.914 58.706 58.200 -0.678 0.000 1.005 20 S CB -0.933 61.657 63.200 -1.016 0.000 0.867 20 S HN 1.406 nan 8.310 nan 0.000 0.449 21 T N -0.809 113.718 114.554 -0.045 0.000 2.840 21 T HA 0.587 4.926 4.350 -0.019 0.000 0.317 21 T C -1.925 172.910 174.700 0.225 0.000 1.401 21 T CA -1.111 61.012 62.100 0.038 0.000 1.028 21 T CB 1.567 70.427 68.868 -0.013 0.000 1.317 21 T HN 0.122 nan 8.240 nan 0.000 0.495 22 N N 0.629 119.421 118.700 0.152 0.000 2.314 22 N HA 0.318 5.046 4.740 -0.019 0.000 0.294 22 N C 0.059 175.623 175.510 0.091 0.000 1.029 22 N CA -0.728 52.446 53.050 0.208 0.000 0.845 22 N CB 1.868 40.454 38.487 0.165 0.000 1.321 22 N HN 0.753 nan 8.380 nan 0.000 0.481 23 Y N 2.759 123.010 120.300 -0.081 0.000 2.069 23 Y HA -0.323 4.222 4.550 -0.008 0.000 0.278 23 Y C 0.805 176.612 175.900 -0.155 0.000 1.175 23 Y CA 2.128 60.108 58.100 -0.200 0.000 1.134 23 Y CB 0.225 38.395 38.460 -0.483 0.000 0.965 23 Y HN 0.797 nan 8.280 nan 0.000 0.498 24 N N -3.267 115.441 118.700 0.014 0.000 3.449 24 N HA 0.187 4.915 4.740 -0.019 0.000 0.312 24 N C 0.674 176.273 175.510 0.148 0.000 1.582 24 N CA -0.070 52.993 53.050 0.021 0.000 0.850 24 N CB 0.129 38.600 38.487 -0.027 0.000 1.822 24 N HN -0.002 nan 8.380 nan 0.000 0.577 25 G N -1.049 107.821 108.800 0.116 0.000 2.776 25 G HA2 0.100 4.048 3.960 -0.019 0.000 0.209 25 G HA3 0.100 4.048 3.960 -0.019 0.000 0.209 25 G C 0.763 175.749 174.900 0.143 0.000 1.145 25 G CA 1.016 46.180 45.100 0.107 0.000 0.791 25 G HN 0.894 nan 8.290 nan 0.000 0.530 26 V N -3.383 116.644 119.914 0.188 0.000 3.176 26 V HA 0.448 4.557 4.120 -0.019 0.000 0.332 26 V C 0.467 176.534 176.094 -0.046 0.000 1.414 26 V CA -0.467 61.890 62.300 0.096 0.000 1.133 26 V CB -0.711 31.137 31.823 0.042 0.000 1.088 26 V HN 0.198 nan 8.190 nan 0.000 0.473 27 H N 0.802 119.929 119.070 0.095 0.000 2.575 27 H HA 0.415 4.961 4.556 -0.016 0.000 0.256 27 H C 1.098 176.498 175.328 0.119 0.000 1.162 27 H CA 0.524 56.618 56.048 0.077 0.000 0.969 27 H CB 0.459 30.268 29.762 0.078 0.000 1.796 27 H HN 0.648 nan 8.280 nan 0.000 0.607 28 T N -2.041 112.613 114.554 0.167 0.000 2.852 28 T HA 0.000 4.339 4.350 -0.019 0.000 0.281 28 T C 1.671 176.407 174.700 0.062 0.000 0.993 28 T CA -0.810 61.358 62.100 0.113 0.000 0.933 28 T CB 1.055 69.815 68.868 -0.181 0.000 1.187 28 T HN 0.333 nan 8.240 nan 0.000 0.559 29 Q N -0.194 119.514 119.800 -0.154 0.000 2.439 29 Q HA -0.106 4.222 4.340 -0.019 0.000 0.211 29 Q C 1.362 177.283 176.000 -0.133 0.000 0.978 29 Q CA 1.242 56.912 55.803 -0.221 0.000 0.897 29 Q CB -0.707 27.799 28.738 -0.387 0.000 0.956 29 Q HN 0.670 nan 8.270 nan 0.000 0.483 30 F N 2.001 121.881 119.950 -0.116 0.000 2.408 30 F HA -0.042 4.475 4.527 -0.017 0.000 0.300 30 F C 1.012 176.606 175.800 -0.343 0.000 1.090 30 F CA 0.550 58.456 58.000 -0.157 0.000 1.427 30 F CB -0.271 38.669 39.000 -0.100 0.000 1.070 30 F HN 0.197 nan 8.300 nan 0.000 0.549 31 N N -1.310 117.236 118.700 -0.257 0.000 2.214 31 N HA 0.009 4.738 4.740 -0.019 0.000 0.214 31 N C 1.533 176.745 175.510 -0.498 0.000 1.132 31 N CA 0.589 53.128 53.050 -0.850 0.000 0.856 31 N CB -0.090 38.080 38.487 -0.528 0.000 1.020 31 N HN 0.128 nan 8.380 nan 0.000 0.509 32 S N -1.123 114.463 115.700 -0.190 0.000 2.524 32 S HA 0.294 4.753 4.470 -0.019 0.000 0.216 32 S C 1.021 175.628 174.600 0.010 0.000 0.987 32 S CA -0.494 57.694 58.200 -0.019 0.000 0.909 32 S CB 0.115 63.319 63.200 0.006 0.000 0.781 32 S HN 0.219 nan 8.310 nan 0.000 0.521 33 A N 2.149 124.977 122.820 0.014 0.000 2.511 33 A HA 0.479 4.787 4.320 -0.019 0.000 0.242 33 A C 0.214 177.856 177.584 0.097 0.000 1.069 33 A CA -0.491 51.582 52.037 0.059 0.000 0.763 33 A CB -0.286 18.770 19.000 0.093 0.000 1.001 33 A HN 0.506 nan 8.150 nan 0.000 0.498 34 L N 2.715 123.967 121.223 0.048 0.000 2.615 34 L HA -0.094 4.235 4.340 -0.019 0.000 0.284 34 L C 0.863 177.787 176.870 0.089 0.000 1.237 34 L CA 1.415 56.290 54.840 0.059 0.000 0.905 34 L CB -0.517 41.563 42.059 0.036 0.000 1.149 34 L HN 0.880 nan 8.230 nan 0.000 0.499 35 N N 1.887 120.641 118.700 0.090 0.000 2.753 35 N HA -0.340 4.389 4.740 -0.019 0.000 0.251 35 N C -0.298 175.262 175.510 0.084 0.000 1.097 35 N CA 1.059 54.152 53.050 0.073 0.000 0.786 35 N CB -1.773 36.742 38.487 0.047 0.000 1.137 35 N HN 0.674 nan 8.380 nan 0.000 0.566 36 Y N 1.633 121.948 120.300 0.025 0.000 2.717 36 Y HA 0.140 4.679 4.550 -0.018 0.000 0.330 36 Y C 0.471 176.383 175.900 0.021 0.000 1.217 36 Y CA 0.652 58.767 58.100 0.026 0.000 1.506 36 Y CB 0.453 38.936 38.460 0.038 0.000 1.268 36 Y HN -0.013 nan 8.280 nan 0.000 0.561 37 K N 4.792 124.767 120.400 -0.708 0.000 2.502 37 K HA 0.327 4.636 4.320 -0.019 0.000 0.257 37 K C -1.093 175.082 176.600 -0.708 0.000 0.938 37 K CA -0.986 54.978 56.287 -0.537 0.000 0.819 37 K CB 1.413 33.769 32.500 -0.241 0.000 1.333 37 K HN 0.814 nan 8.250 nan 0.000 0.434 38 N N 0.009 118.445 118.700 -0.439 0.000 3.294 38 N HA 0.216 4.945 4.740 -0.019 0.000 0.355 38 N C -1.088 174.343 175.510 -0.132 0.000 1.497 38 N CA -0.832 52.047 53.050 -0.285 0.000 0.707 38 N CB 0.099 38.501 38.487 -0.142 0.000 1.732 38 N HN 0.330 nan 8.380 nan 0.000 0.640 39 N N -0.882 117.778 118.700 -0.068 0.000 2.402 39 N HA 0.228 4.957 4.740 -0.019 0.000 0.252 39 N C 0.560 176.051 175.510 -0.032 0.000 1.118 39 N CA 0.036 53.060 53.050 -0.043 0.000 0.945 39 N CB 0.440 38.913 38.487 -0.022 0.000 1.147 39 N HN 0.730 nan 8.380 nan 0.000 0.495 40 G N 1.574 110.354 108.800 -0.034 0.000 2.813 40 G HA2 -0.144 3.805 3.960 -0.019 0.000 0.209 40 G HA3 -0.144 3.805 3.960 -0.019 0.000 0.209 40 G C 1.259 176.151 174.900 -0.013 0.000 1.150 40 G CA 0.884 45.970 45.100 -0.024 0.000 0.785 40 G HN 0.661 nan 8.290 nan 0.000 0.535 41 T N -2.872 111.675 114.554 -0.012 0.000 3.057 41 T HA 0.125 4.464 4.350 -0.019 0.000 0.254 41 T C 0.691 175.390 174.700 -0.002 0.000 1.094 41 T CA -0.073 62.023 62.100 -0.006 0.000 1.088 41 T CB 0.079 68.944 68.868 -0.006 0.000 0.934 41 T HN 0.228 nan 8.240 nan 0.000 0.497 42 N N 0.894 119.593 118.700 -0.002 0.000 2.372 42 N HA 0.273 5.002 4.740 -0.019 0.000 0.285 42 N C 1.036 176.550 175.510 0.006 0.000 1.008 42 N CA -0.135 52.916 53.050 0.003 0.000 0.880 42 N CB 1.755 40.244 38.487 0.003 0.000 1.239 42 N HN 0.216 nan 8.380 nan 0.000 0.484 43 T N 0.846 115.406 114.554 0.011 0.000 3.023 43 T HA -0.088 4.250 4.350 -0.019 0.000 0.266 43 T C 1.832 176.544 174.700 0.020 0.000 1.093 43 T CA 0.547 62.657 62.100 0.015 0.000 1.129 43 T CB -0.490 68.392 68.868 0.022 0.000 0.899 43 T HN 0.680 nan 8.240 nan 0.000 0.491 44 I N 1.064 121.647 120.570 0.022 0.000 2.830 44 I HA 0.010 4.168 4.170 -0.019 0.000 0.263 44 I C 1.504 177.639 176.117 0.030 0.000 1.230 44 I CA 1.282 62.600 61.300 0.031 0.000 1.480 44 I CB -0.446 37.571 38.000 0.028 0.000 1.095 44 I HN 0.087 nan 8.210 nan 0.000 0.455 45 D N 0.882 121.296 120.400 0.023 0.000 2.339 45 D HA 0.249 4.878 4.640 -0.019 0.000 0.217 45 D C 1.203 177.507 176.300 0.006 0.000 1.050 45 D CA 0.636 54.656 54.000 0.033 0.000 0.856 45 D CB -0.016 40.812 40.800 0.047 0.000 0.922 45 D HN 0.535 nan 8.370 nan 0.000 0.518 46 G N 0.907 109.677 108.800 -0.050 0.000 2.525 46 G HA2 -0.209 3.740 3.960 -0.019 0.000 0.248 46 G HA3 -0.209 3.740 3.960 -0.019 0.000 0.248 46 G C -0.076 174.695 174.900 -0.216 0.000 1.238 46 G CA 0.254 45.214 45.100 -0.233 0.000 0.926 46 G HN 0.919 nan 8.290 nan 0.000 0.574 47 S N -0.305 115.163 115.700 -0.385 0.000 2.617 47 S HA 0.646 5.104 4.470 -0.019 0.000 0.283 47 S C 0.043 174.690 174.600 0.077 0.000 1.189 47 S CA 0.031 58.136 58.200 -0.159 0.000 1.036 47 S CB 2.000 65.098 63.200 -0.169 0.000 1.014 47 S HN 0.688 nan 8.310 nan 0.000 0.522 48 E N 1.165 121.448 120.200 0.139 0.000 2.122 48 E HA 0.528 4.866 4.350 -0.019 0.000 0.288 48 E C -0.164 176.578 176.600 0.236 0.000 1.260 48 E CA -0.314 56.267 56.400 0.302 0.000 1.344 48 E CB 0.028 29.822 29.700 0.158 0.000 1.337 48 E HN 0.777 nan 8.360 nan 0.000 0.484 49 A N 1.339 124.255 122.820 0.160 0.000 2.555 49 A HA 0.171 4.479 4.320 -0.019 0.000 0.299 49 A C -2.094 175.545 177.584 0.092 0.000 0.962 49 A CA -1.087 51.015 52.037 0.108 0.000 0.646 49 A CB 0.056 19.106 19.000 0.084 0.000 1.327 49 A HN 0.394 nan 8.150 nan 0.000 0.428 50 W N 1.729 123.007 121.300 -0.036 0.000 2.266 50 W HA 0.568 5.215 4.660 -0.023 0.000 0.317 50 W C -0.620 175.911 176.519 0.020 0.000 1.310 50 W CA -0.303 57.024 57.345 -0.029 0.000 1.207 50 W CB 0.772 30.192 29.460 -0.067 0.000 1.199 50 W HN 0.781 nan 8.180 nan 0.000 0.544 51 C N 6.105 125.026 119.300 -0.632 0.000 2.441 51 C HA 0.573 5.022 4.460 -0.019 0.000 0.318 51 C C 0.608 175.144 174.990 -0.756 0.000 1.222 51 C CA -0.822 57.786 59.018 -0.685 0.000 1.474 51 C CB 0.485 28.071 27.740 -0.257 0.000 2.125 51 C HN 0.737 nan 8.230 nan 0.000 0.479 52 S N 1.449 116.656 115.700 -0.823 0.000 2.614 52 S HA 0.279 4.737 4.470 -0.019 0.000 0.265 52 S C 0.952 175.537 174.600 -0.025 0.000 1.303 52 S CA 0.268 58.211 58.200 -0.428 0.000 1.000 52 S CB 1.207 64.103 63.200 -0.505 0.000 0.935 52 S HN 0.833 nan 8.310 nan 0.000 0.551 53 S N 0.720 116.419 115.700 -0.003 0.000 2.412 53 S HA 0.252 4.711 4.470 -0.019 0.000 0.223 53 S C 0.598 175.186 174.600 -0.020 0.000 1.048 53 S CA -0.241 57.977 58.200 0.030 0.000 0.954 53 S CB -0.599 62.575 63.200 -0.043 0.000 0.840 53 S HN 0.670 nan 8.310 nan 0.000 0.503 54 I N 2.630 123.150 120.570 -0.083 0.000 2.416 54 I HA 0.222 4.381 4.170 -0.019 0.000 0.288 54 I C -0.940 175.046 176.117 -0.218 0.000 1.051 54 I CA -0.465 60.773 61.300 -0.104 0.000 1.375 54 I CB 1.681 39.633 38.000 -0.081 0.000 1.407 54 I HN -0.020 nan 8.210 nan 0.000 0.516 55 V N 6.321 126.104 119.914 -0.219 0.000 2.270 55 V HA 0.305 4.414 4.120 -0.019 0.000 0.263 55 V C -0.421 175.573 176.094 -0.166 0.000 1.066 55 V CA -0.256 61.820 62.300 -0.373 0.000 0.857 55 V CB -0.042 31.576 31.823 -0.342 0.000 1.099 55 V HN 0.875 nan 8.190 nan 0.000 0.476 56 D N 2.042 122.318 120.400 -0.205 0.000 2.838 56 D HA 0.178 4.807 4.640 -0.019 0.000 0.334 56 D C 0.769 177.122 176.300 0.087 0.000 1.315 56 D CA 0.169 54.208 54.000 0.063 0.000 0.917 56 D CB 1.234 42.070 40.800 0.061 0.000 1.435 56 D HN 0.221 nan 8.370 nan 0.000 0.517 57 T N -2.886 111.808 114.554 0.233 0.000 3.129 57 T HA 0.115 4.454 4.350 -0.019 0.000 0.251 57 T C 0.351 175.175 174.700 0.206 0.000 1.117 57 T CA 0.006 62.270 62.100 0.273 0.000 1.034 57 T CB -0.546 68.475 68.868 0.255 0.000 0.968 57 T HN 0.349 nan 8.240 nan 0.000 0.526 58 N N 1.525 120.312 118.700 0.145 0.000 2.268 58 N HA 0.112 4.841 4.740 -0.019 0.000 0.204 58 N C 0.002 175.628 175.510 0.193 0.000 1.124 58 N CA 0.024 53.182 53.050 0.181 0.000 0.838 58 N CB 0.323 38.884 38.487 0.123 0.000 0.994 58 N HN 0.494 nan 8.380 nan 0.000 0.489 59 Q N 0.711 120.579 119.800 0.113 0.000 2.212 59 Q HA 0.361 4.690 4.340 -0.019 0.000 0.238 59 Q C -0.399 175.676 176.000 0.126 0.000 0.955 59 Q CA -0.399 55.407 55.803 0.004 0.000 0.906 59 Q CB 1.202 29.909 28.738 -0.051 0.000 1.215 59 Q HN 0.294 nan 8.270 nan 0.000 0.478 60 Y N -2.242 118.094 120.300 0.061 0.000 2.662 60 Y HA 0.622 5.162 4.550 -0.017 0.000 0.334 60 Y C -1.647 174.016 175.900 -0.394 0.000 1.185 60 Y CA -1.185 56.798 58.100 -0.196 0.000 1.074 60 Y CB 0.838 38.947 38.460 -0.585 0.000 1.330 60 Y HN 0.553 nan 8.280 nan 0.000 0.458 61 I N 2.832 123.247 120.570 -0.259 0.000 2.465 61 I HA 0.763 4.921 4.170 -0.019 0.000 0.291 61 I C -1.572 174.487 176.117 -0.096 0.000 1.014 61 I CA -1.091 59.958 61.300 -0.419 0.000 1.093 61 I CB 1.448 39.039 38.000 -0.683 0.000 1.267 61 I HN 0.614 nan 8.210 nan 0.000 0.431 62 V N 7.126 127.001 119.914 -0.065 0.000 2.495 62 V HA 0.717 4.825 4.120 -0.019 0.000 0.298 62 V C 0.116 176.200 176.094 -0.017 0.000 1.031 62 V CA -0.572 61.731 62.300 0.005 0.000 0.871 62 V CB 1.394 33.236 31.823 0.031 0.000 0.988 62 V HN 0.810 nan 8.190 nan 0.000 0.432 63 A N 3.291 126.094 122.820 -0.029 0.000 2.288 63 A HA 0.845 5.154 4.320 -0.019 0.000 0.320 63 A C 0.268 177.842 177.584 -0.015 0.000 1.217 63 A CA -0.195 51.819 52.037 -0.038 0.000 0.840 63 A CB 1.157 20.095 19.000 -0.104 0.000 1.179 63 A HN 1.113 nan 8.150 nan 0.000 0.504 64 G N 0.796 109.632 108.800 0.060 0.000 2.502 64 G HA2 0.503 4.452 3.960 -0.019 0.000 0.311 64 G HA3 0.503 4.452 3.960 -0.019 0.000 0.311 64 G C -0.741 174.212 174.900 0.089 0.000 1.270 64 G CA -0.251 44.902 45.100 0.089 0.000 0.948 64 G HN 0.799 nan 8.290 nan 0.000 0.487 65 C N 2.016 121.362 119.300 0.078 0.000 2.351 65 C HA 0.390 4.839 4.460 -0.019 0.000 0.326 65 C C 1.459 176.476 174.990 0.044 0.000 1.272 65 C CA -0.507 58.550 59.018 0.065 0.000 1.650 65 C CB 1.477 29.262 27.740 0.075 0.000 2.257 65 C HN 0.927 nan 8.230 nan 0.000 0.505 66 E N 0.815 121.033 120.200 0.030 0.000 2.216 66 E HA -0.022 4.316 4.350 -0.019 0.000 0.192 66 E C 0.115 176.723 176.600 0.013 0.000 0.988 66 E CA 0.899 57.310 56.400 0.018 0.000 0.834 66 E CB 0.271 29.977 29.700 0.011 0.000 0.772 66 E HN 0.510 nan 8.360 nan 0.000 0.479 67 V N 3.446 123.366 119.914 0.010 0.000 2.407 67 V HA 0.172 4.280 4.120 -0.019 0.000 0.278 67 V C -2.262 173.833 176.094 0.002 0.000 1.037 67 V CA -2.007 60.294 62.300 0.002 0.000 0.900 67 V CB 1.081 32.901 31.823 -0.006 0.000 0.983 67 V HN -0.018 nan 8.190 nan 0.000 0.459 68 P HA 0.256 nan 4.420 nan 0.000 0.269 68 P C -0.540 176.749 177.300 -0.018 0.000 1.209 68 P CA -0.066 63.043 63.100 0.015 0.000 0.776 68 P CB 0.524 32.233 31.700 0.014 0.000 0.876 69 R N 0.927 121.413 120.500 -0.023 0.000 2.837 69 R HA 0.520 4.849 4.340 -0.019 0.000 0.271 69 R C -0.643 175.587 176.300 -0.117 0.000 0.993 69 R CA -0.635 55.359 56.100 -0.176 0.000 0.931 69 R CB 0.929 30.907 30.300 -0.538 0.000 1.206 69 R HN 0.258 nan 8.270 nan 0.000 0.474 70 T N 2.466 116.933 114.554 -0.145 0.000 2.781 70 T HA 0.388 4.726 4.350 -0.019 0.000 0.305 70 T C -0.392 174.275 174.700 -0.055 0.000 1.001 70 T CA -0.230 61.849 62.100 -0.035 0.000 0.950 70 T CB -0.249 68.616 68.868 -0.005 0.000 0.955 70 T HN 0.160 nan 8.240 nan 0.000 0.471 71 F N 3.941 123.894 119.950 0.004 0.000 2.445 71 F HA 0.275 4.791 4.527 -0.019 0.000 0.359 71 F C 1.502 177.463 175.800 0.268 0.000 1.101 71 F CA -0.761 57.311 58.000 0.120 0.000 1.177 71 F CB 0.937 39.956 39.000 0.031 0.000 1.110 71 F HN 0.414 nan 8.300 nan 0.000 0.522 72 M N 1.967 121.817 119.600 0.418 0.000 2.552 72 M HA 0.119 4.588 4.480 -0.019 0.000 0.264 72 M C 0.274 176.638 176.300 0.105 0.000 1.159 72 M CA 0.627 56.123 55.300 0.327 0.000 1.176 72 M CB -0.171 32.571 32.600 0.237 0.000 1.327 72 M HN 0.557 nan 8.290 nan 0.000 0.481 73 C N 0.164 119.440 119.300 -0.039 0.000 3.082 73 C HA 0.721 5.169 4.460 -0.019 0.000 0.324 73 C C -1.242 173.665 174.990 -0.138 0.000 1.210 73 C CA -0.828 57.828 59.018 -0.604 0.000 1.366 73 C CB 1.413 28.483 27.740 -1.118 0.000 1.756 73 C HN 0.206 nan 8.230 nan 0.000 0.485 74 V N 4.741 124.453 119.914 -0.336 0.000 2.540 74 V HA 0.903 5.012 4.120 -0.019 0.000 0.302 74 V C 0.013 176.041 176.094 -0.111 0.000 1.035 74 V CA 0.341 62.566 62.300 -0.126 0.000 0.873 74 V CB 1.617 33.456 31.823 0.028 0.000 0.992 74 V HN 1.494 nan 8.190 nan 0.000 0.428 75 A N 6.443 129.207 122.820 -0.093 0.000 2.330 75 A HA 0.884 5.192 4.320 -0.019 0.000 0.327 75 A C -1.253 176.272 177.584 -0.098 0.000 1.155 75 A CA -0.572 51.457 52.037 -0.012 0.000 0.803 75 A CB 1.458 20.542 19.000 0.139 0.000 1.208 75 A HN 1.081 nan 8.150 nan 0.000 0.477 76 L N 1.175 122.372 121.223 -0.044 0.000 2.354 76 L HA 0.706 5.035 4.340 -0.019 0.000 0.269 76 L C -0.329 176.545 176.870 0.006 0.000 1.005 76 L CA -0.059 54.743 54.840 -0.062 0.000 0.819 76 L CB 2.004 44.012 42.059 -0.085 0.000 1.311 76 L HN 0.858 nan 8.230 nan 0.000 0.423 77 Q N 1.708 121.521 119.800 0.022 0.000 2.377 77 Q HA 0.643 4.971 4.340 -0.019 0.000 0.279 77 Q C -0.691 175.363 176.000 0.089 0.000 1.049 77 Q CA -0.594 55.234 55.803 0.043 0.000 0.825 77 Q CB 2.030 30.792 28.738 0.041 0.000 1.401 77 Q HN 0.890 nan 8.270 nan 0.000 0.404 78 G N 1.376 110.241 108.800 0.107 0.000 2.563 78 G HA2 0.257 4.206 3.960 -0.019 0.000 0.283 78 G HA3 0.257 4.206 3.960 -0.019 0.000 0.283 78 G C -0.780 174.228 174.900 0.180 0.000 1.309 78 G CA -0.541 44.690 45.100 0.218 0.000 1.022 78 G HN 0.658 nan 8.290 nan 0.000 0.501 79 R N -0.424 120.203 120.500 0.211 0.000 2.401 79 R HA 0.269 4.597 4.340 -0.019 0.000 0.299 79 R C 1.592 177.974 176.300 0.137 0.000 1.064 79 R CA 0.435 56.625 56.100 0.149 0.000 1.000 79 R CB 0.488 30.855 30.300 0.112 0.000 0.973 79 R HN 0.501 nan 8.270 nan 0.000 0.438 80 G N 2.970 111.837 108.800 0.111 0.000 2.422 80 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.218 80 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.218 80 G C 0.638 175.578 174.900 0.066 0.000 1.146 80 G CA 0.930 46.078 45.100 0.079 0.000 0.769 80 G HN 0.869 nan 8.290 nan 0.000 0.547 81 D N -0.442 119.995 120.400 0.062 0.000 2.398 81 D HA 0.458 5.087 4.640 -0.019 0.000 0.210 81 D C 0.658 176.984 176.300 0.043 0.000 1.094 81 D CA 0.525 54.549 54.000 0.041 0.000 0.839 81 D CB 0.465 41.278 40.800 0.022 0.000 0.963 81 D HN 0.321 nan 8.370 nan 0.000 0.506 82 A N 0.197 123.055 122.820 0.064 0.000 2.604 82 A HA 0.383 4.691 4.320 -0.019 0.000 0.295 82 A C -1.440 176.208 177.584 0.106 0.000 1.067 82 A CA -0.756 51.312 52.037 0.052 0.000 0.683 82 A CB 1.203 20.202 19.000 -0.003 0.000 1.281 82 A HN -0.134 nan 8.150 nan 0.000 0.407 83 D N 2.022 122.478 120.400 0.092 0.000 2.662 83 D HA 0.265 4.894 4.640 -0.019 0.000 0.228 83 D C -0.281 175.901 176.300 -0.198 0.000 1.093 83 D CA 1.061 55.135 54.000 0.123 0.000 1.075 83 D CB -0.150 40.700 40.800 0.085 0.000 1.122 83 D HN 0.440 nan 8.370 nan 0.000 0.475 84 Q N 0.839 120.617 119.800 -0.037 0.000 2.323 84 Q HA 0.620 4.949 4.340 -0.019 0.000 0.271 84 Q C -0.974 175.099 176.000 0.123 0.000 1.048 84 Q CA -1.077 54.635 55.803 -0.152 0.000 0.792 84 Q CB 2.203 30.905 28.738 -0.060 0.000 1.280 84 Q HN 0.363 nan 8.270 nan 0.000 0.441 85 W N -0.384 120.970 121.300 0.089 0.000 3.153 85 W HA 0.642 5.291 4.660 -0.017 0.000 0.316 85 W C -2.095 174.512 176.519 0.147 0.000 1.255 85 W CA -0.993 56.407 57.345 0.091 0.000 1.192 85 W CB 0.165 29.672 29.460 0.078 0.000 1.400 85 W HN 0.234 nan 8.180 nan 0.000 0.568 86 V N 2.605 122.773 119.914 0.423 0.000 2.383 86 V HA 0.279 4.388 4.120 -0.019 0.000 0.275 86 V C 0.967 177.325 176.094 0.440 0.000 1.036 86 V CA 0.353 62.884 62.300 0.385 0.000 0.889 86 V CB 1.023 33.018 31.823 0.286 0.000 0.985 86 V HN 0.818 nan 8.190 nan 0.000 0.459 87 T N 0.023 114.816 114.554 0.399 0.000 3.051 87 T HA 0.143 4.482 4.350 -0.019 0.000 0.255 87 T C 0.654 175.509 174.700 0.258 0.000 1.085 87 T CA 0.526 62.827 62.100 0.335 0.000 1.109 87 T CB 0.202 69.228 68.868 0.263 0.000 0.921 87 T HN 0.771 nan 8.240 nan 0.000 0.488 88 S N 0.339 116.204 115.700 0.276 0.000 2.550 88 S HA 0.701 5.160 4.470 -0.019 0.000 0.270 88 S C -1.512 173.289 174.600 0.334 0.000 1.145 88 S CA -1.152 57.172 58.200 0.206 0.000 0.852 88 S CB 1.736 64.986 63.200 0.084 0.000 1.119 88 S HN 0.675 nan 8.310 nan 0.000 0.465 89 Y N -0.743 119.659 120.300 0.170 0.000 2.638 89 Y HA 0.803 5.342 4.550 -0.019 0.000 0.335 89 Y C -1.102 174.923 175.900 0.210 0.000 1.155 89 Y CA -1.211 57.018 58.100 0.214 0.000 1.046 89 Y CB 0.843 39.440 38.460 0.229 0.000 1.303 89 Y HN 1.009 nan 8.280 nan 0.000 0.460 90 K N 1.872 122.510 120.400 0.397 0.000 2.281 90 K HA 0.771 5.080 4.320 -0.019 0.000 0.242 90 K C -1.548 175.369 176.600 0.529 0.000 0.971 90 K CA -0.756 55.725 56.287 0.323 0.000 0.834 90 K CB 2.282 34.905 32.500 0.205 0.000 1.181 90 K HN 0.686 nan 8.250 nan 0.000 0.435 91 I N 2.037 122.907 120.570 0.501 0.000 2.474 91 I HA 0.418 4.577 4.170 -0.019 0.000 0.294 91 I C -0.297 176.098 176.117 0.463 0.000 1.005 91 I CA -0.746 60.878 61.300 0.539 0.000 1.113 91 I CB 1.779 40.089 38.000 0.517 0.000 1.289 91 I HN 0.735 nan 8.210 nan 0.000 0.436 92 R N 5.070 125.846 120.500 0.460 0.000 2.795 92 R HA 0.701 5.029 4.340 -0.019 0.000 0.275 92 R C -1.598 174.931 176.300 0.381 0.000 0.981 92 R CA -0.714 55.614 56.100 0.379 0.000 0.917 92 R CB 3.027 33.545 30.300 0.364 0.000 1.202 92 R HN 0.597 nan 8.270 nan 0.000 0.469 93 Y N -2.494 117.827 120.300 0.035 0.000 2.689 93 Y HA 0.724 5.263 4.550 -0.019 0.000 0.333 93 Y C -1.191 174.166 175.900 -0.906 0.000 1.208 93 Y CA -1.055 56.745 58.100 -0.499 0.000 1.055 93 Y CB 1.837 40.046 38.460 -0.419 0.000 1.304 93 Y HN 0.465 nan 8.280 nan 0.000 0.455 94 S N 0.834 115.946 115.700 -0.981 0.000 2.543 94 S HA 0.473 4.932 4.470 -0.019 0.000 0.271 94 S C -0.849 173.545 174.600 -0.343 0.000 1.148 94 S CA -0.584 57.080 58.200 -0.894 0.000 0.914 94 S CB 1.659 63.827 63.200 -1.720 0.000 1.096 94 S HN 0.928 nan 8.310 nan 0.000 0.471 95 L N 3.716 124.882 121.223 -0.094 0.000 2.200 95 L HA 0.352 4.680 4.340 -0.019 0.000 0.200 95 L C 1.727 178.571 176.870 -0.044 0.000 1.072 95 L CA 2.085 56.912 54.840 -0.022 0.000 0.787 95 L CB -0.421 41.675 42.059 0.063 0.000 0.957 95 L HN 0.859 nan 8.230 nan 0.000 0.459 96 D N -2.085 118.289 120.400 -0.043 0.000 2.350 96 D HA -0.054 4.574 4.640 -0.019 0.000 0.213 96 D C 0.540 176.817 176.300 -0.037 0.000 1.031 96 D CA 0.407 54.392 54.000 -0.024 0.000 0.861 96 D CB -0.677 40.127 40.800 0.006 0.000 0.926 96 D HN 0.538 nan 8.370 nan 0.000 0.520 97 N N -1.517 117.126 118.700 -0.095 0.000 2.741 97 N HA -0.177 4.551 4.740 -0.019 0.000 0.251 97 N C 0.251 175.803 175.510 0.071 0.000 1.112 97 N CA 0.578 53.623 53.050 -0.008 0.000 0.750 97 N CB -1.054 37.455 38.487 0.036 0.000 1.119 97 N HN 0.171 nan 8.380 nan 0.000 0.561 98 V N -2.019 117.906 119.914 0.017 0.000 2.948 98 V HA 0.171 4.280 4.120 -0.019 0.000 0.234 98 V C 0.884 176.997 176.094 0.031 0.000 1.205 98 V CA 0.788 63.111 62.300 0.038 0.000 1.234 98 V CB 0.889 32.719 31.823 0.012 0.000 1.020 98 V HN 0.151 nan 8.190 nan 0.000 0.491 99 S N -0.325 115.323 115.700 -0.086 0.000 2.489 99 S HA 0.527 4.985 4.470 -0.019 0.000 0.291 99 S C -1.406 172.839 174.600 -0.591 0.000 1.151 99 S CA -0.406 57.635 58.200 -0.265 0.000 1.082 99 S CB 1.040 64.066 63.200 -0.290 0.000 1.019 99 S HN 0.353 nan 8.310 nan 0.000 0.492 100 W N 2.179 122.998 121.300 -0.802 0.000 2.627 100 W HA 0.689 5.340 4.660 -0.015 0.000 0.339 100 W C -0.982 174.851 176.519 -1.144 0.000 1.058 100 W CA -0.700 56.156 57.345 -0.815 0.000 1.223 100 W CB 0.878 30.079 29.460 -0.431 0.000 1.389 100 W HN 0.501 nan 8.180 nan 0.000 0.541 101 F N 0.659 120.398 119.950 -0.352 0.000 2.577 101 F HA 0.401 4.918 4.527 -0.018 0.000 0.318 101 F C -0.018 175.556 175.800 -0.378 0.000 1.065 101 F CA -1.405 56.342 58.000 -0.422 0.000 0.929 101 F CB 1.640 40.261 39.000 -0.633 0.000 1.237 101 F HN 0.108 nan 8.300 nan 0.000 0.468 102 E N 1.333 121.558 120.200 0.040 0.000 2.146 102 E HA 0.130 4.469 4.350 -0.019 0.000 0.282 102 E C -1.235 175.515 176.600 0.250 0.000 0.989 102 E CA -0.754 55.712 56.400 0.111 0.000 0.799 102 E CB 1.206 30.948 29.700 0.069 0.000 1.088 102 E HN 0.570 nan 8.360 nan 0.000 0.397 103 Y N 3.263 123.718 120.300 0.259 0.000 2.712 103 Y HA -0.155 4.383 4.550 -0.019 0.000 0.333 103 Y C 0.681 176.690 175.900 0.183 0.000 1.225 103 Y CA 0.273 58.547 58.100 0.291 0.000 1.499 103 Y CB 0.293 38.932 38.460 0.298 0.000 1.288 103 Y HN 0.661 nan 8.280 nan 0.000 0.575 104 R N 3.670 123.978 120.500 -0.320 0.000 3.627 104 R HA -0.353 3.976 4.340 -0.019 0.000 0.281 104 R C -0.020 176.220 176.300 -0.099 0.000 1.140 104 R CA 0.833 56.743 56.100 -0.317 0.000 0.761 104 R CB -1.853 28.148 30.300 -0.499 0.000 1.181 104 R HN 0.956 nan 8.270 nan 0.000 0.472 105 N N -1.674 117.018 118.700 -0.014 0.000 2.693 105 N HA -0.243 4.485 4.740 -0.019 0.000 0.249 105 N C 0.835 176.353 175.510 0.013 0.000 1.119 105 N CA 2.125 55.184 53.050 0.015 0.000 0.717 105 N CB -1.211 37.278 38.487 0.004 0.000 1.071 105 N HN 0.893 nan 8.380 nan 0.000 0.555 106 G N -2.404 106.412 108.800 0.026 0.000 2.159 106 G HA2 -0.088 3.860 3.960 -0.019 0.000 0.227 106 G HA3 -0.088 3.860 3.960 -0.019 0.000 0.227 106 G C 0.282 175.194 174.900 0.020 0.000 0.986 106 G CA 0.716 45.835 45.100 0.032 0.000 0.651 106 G HN 1.067 nan 8.290 nan 0.000 0.523 107 A N 0.147 122.960 122.820 -0.011 0.000 2.425 107 A HA 0.791 5.100 4.320 -0.019 0.000 0.242 107 A C 1.093 178.665 177.584 -0.020 0.000 1.077 107 A CA 1.035 53.058 52.037 -0.023 0.000 0.781 107 A CB 0.349 19.318 19.000 -0.050 0.000 1.020 107 A HN 2.111 nan 8.150 nan 0.000 0.494 108 A N 0.974 123.778 122.820 -0.027 0.000 2.371 108 A HA 0.535 4.843 4.320 -0.019 0.000 0.257 108 A C -0.015 177.491 177.584 -0.131 0.000 1.089 108 A CA -0.231 51.774 52.037 -0.054 0.000 0.794 108 A CB 0.097 19.081 19.000 -0.026 0.000 1.029 108 A HN 1.090 nan 8.150 nan 0.000 0.488 109 V N 1.611 121.345 119.914 -0.300 0.000 2.581 109 V HA 0.356 4.464 4.120 -0.019 0.000 0.303 109 V C 0.504 176.317 176.094 -0.470 0.000 1.041 109 V CA -0.556 61.453 62.300 -0.486 0.000 0.907 109 V CB 1.812 33.128 31.823 -0.845 0.000 0.994 109 V HN 0.938 nan 8.190 nan 0.000 0.442 110 T N 3.962 118.380 114.554 -0.227 0.000 2.834 110 T HA 0.410 4.749 4.350 -0.019 0.000 0.298 110 T C 0.731 175.484 174.700 0.088 0.000 0.966 110 T CA 0.487 62.564 62.100 -0.038 0.000 1.141 110 T CB 1.094 69.981 68.868 0.032 0.000 0.905 110 T HN 0.971 nan 8.240 nan 0.000 0.535 111 G N 1.905 110.826 108.800 0.203 0.000 2.882 111 G HA2 0.621 4.570 3.960 -0.019 0.000 0.164 111 G HA3 0.621 4.570 3.960 -0.019 0.000 0.164 111 G C 0.152 175.173 174.900 0.201 0.000 1.429 111 G CA -0.256 45.049 45.100 0.342 0.000 1.059 111 G HN 0.805 nan 8.290 nan 0.000 0.581 112 V N -3.066 116.958 119.914 0.182 0.000 3.193 112 V HA 0.796 4.905 4.120 -0.019 0.000 0.320 112 V C 0.677 176.712 176.094 -0.098 0.000 1.112 112 V CA 0.392 62.704 62.300 0.020 0.000 1.026 112 V CB 1.510 33.316 31.823 -0.030 0.000 1.128 112 V HN 1.024 nan 8.190 nan 0.000 0.452 113 T N -2.179 112.141 114.554 -0.391 0.000 3.144 113 T HA 0.402 4.741 4.350 -0.019 0.000 0.290 113 T C -0.111 173.855 174.700 -1.224 0.000 0.966 113 T CA 0.469 62.263 62.100 -0.510 0.000 0.907 113 T CB -0.609 68.150 68.868 -0.181 0.000 1.152 113 T HN 1.184 nan 8.240 nan 0.000 0.532 114 D N -0.279 119.134 120.400 -1.645 0.000 2.865 114 D HA 0.304 4.933 4.640 -0.019 0.000 0.343 114 D C 0.725 176.507 176.300 -0.863 0.000 1.372 114 D CA -0.910 52.163 54.000 -1.546 0.000 0.862 114 D CB 0.715 41.130 40.800 -0.643 0.000 1.425 114 D HN -0.103 nan 8.370 nan 0.000 0.501 115 R N -0.902 119.404 120.500 -0.324 0.000 2.062 115 R HA 0.171 4.500 4.340 -0.019 0.000 0.226 115 R C 0.924 177.216 176.300 -0.013 0.000 1.125 115 R CA 1.030 57.139 56.100 0.014 0.000 0.966 115 R CB -0.136 30.218 30.300 0.089 0.000 0.861 115 R HN 0.423 nan 8.270 nan 0.000 0.433 116 N N -0.638 118.027 118.700 -0.059 0.000 2.210 116 N HA 0.025 4.753 4.740 -0.019 0.000 0.203 116 N C -0.402 175.085 175.510 -0.039 0.000 1.175 116 N CA 0.296 53.330 53.050 -0.027 0.000 0.894 116 N CB 1.088 39.566 38.487 -0.014 0.000 1.041 116 N HN -0.019 nan 8.380 nan 0.000 0.506 117 T N 2.107 116.614 114.554 -0.078 0.000 2.743 117 T HA 0.211 4.550 4.350 -0.019 0.000 0.290 117 T C 0.606 175.280 174.700 -0.043 0.000 0.908 117 T CA -0.146 61.916 62.100 -0.063 0.000 1.092 117 T CB 1.250 70.066 68.868 -0.087 0.000 0.882 117 T HN -0.221 nan 8.240 nan 0.000 0.531 118 V N 4.777 124.684 119.914 -0.011 0.000 2.637 118 V HA 0.130 4.239 4.120 -0.019 0.000 0.296 118 V C 0.423 176.526 176.094 0.015 0.000 1.046 118 V CA -0.297 62.009 62.300 0.009 0.000 1.066 118 V CB 0.998 32.837 31.823 0.026 0.000 0.968 118 V HN 0.625 nan 8.190 nan 0.000 0.483 119 V N 5.342 125.276 119.914 0.033 0.000 2.350 119 V HA 0.373 4.481 4.120 -0.019 0.000 0.285 119 V C 0.005 176.143 176.094 0.073 0.000 1.014 119 V CA -0.939 61.397 62.300 0.059 0.000 0.831 119 V CB 1.520 33.393 31.823 0.083 0.000 1.000 119 V HN 0.846 nan 8.190 nan 0.000 0.433 120 N N 2.609 121.343 118.700 0.056 0.000 2.514 120 N HA 0.281 5.010 4.740 -0.019 0.000 0.277 120 N C -0.583 174.973 175.510 0.077 0.000 1.126 120 N CA -0.171 52.883 53.050 0.008 0.000 0.978 120 N CB 0.843 39.316 38.487 -0.025 0.000 1.106 120 N HN 0.804 nan 8.380 nan 0.000 0.461 121 H N 1.542 120.535 119.070 -0.128 0.000 2.708 121 H HA 0.355 4.900 4.556 -0.019 0.000 0.320 121 H C -1.111 173.961 175.328 -0.427 0.000 0.991 121 H CA -0.580 55.392 56.048 -0.128 0.000 1.243 121 H CB 0.048 29.775 29.762 -0.059 0.000 1.446 121 H HN 0.300 nan 8.280 nan 0.000 0.502 122 F N 5.258 124.853 119.950 -0.592 0.000 2.438 122 F HA 0.209 4.725 4.527 -0.018 0.000 0.356 122 F C -0.005 175.416 175.800 -0.633 0.000 1.099 122 F CA -0.196 57.493 58.000 -0.519 0.000 1.185 122 F CB 0.265 39.110 39.000 -0.260 0.000 1.115 122 F HN 0.472 nan 8.300 nan 0.000 0.526 123 F N 3.020 122.943 119.950 -0.045 0.000 2.506 123 F HA 0.017 4.532 4.527 -0.020 0.000 0.351 123 F C 1.600 177.487 175.800 0.145 0.000 1.136 123 F CA -0.259 57.747 58.000 0.009 0.000 1.298 123 F CB 0.343 39.298 39.000 -0.076 0.000 1.145 123 F HN 0.524 nan 8.300 nan 0.000 0.593 124 D N 0.762 121.480 120.400 0.530 0.000 2.126 124 D HA -0.139 4.490 4.640 -0.019 0.000 0.190 124 D C 0.641 177.088 176.300 0.244 0.000 1.001 124 D CA 1.607 55.806 54.000 0.332 0.000 0.841 124 D CB -0.267 40.729 40.800 0.326 0.000 0.949 124 D HN 0.402 nan 8.370 nan 0.000 0.446 125 T N 1.182 115.898 114.554 0.270 0.000 2.885 125 T HA 0.443 4.781 4.350 -0.019 0.000 0.285 125 T C -2.542 172.272 174.700 0.189 0.000 1.019 125 T CA -1.508 60.700 62.100 0.181 0.000 1.010 125 T CB 2.244 71.184 68.868 0.119 0.000 1.022 125 T HN -0.217 nan 8.240 nan 0.000 0.466 126 P HA 0.194 nan 4.420 nan 0.000 0.266 126 P C -0.707 176.602 177.300 0.015 0.000 1.195 126 P CA -0.052 63.140 63.100 0.153 0.000 0.768 126 P CB 0.334 32.113 31.700 0.133 0.000 0.838 127 I N 2.930 123.446 120.570 -0.090 0.000 2.312 127 I HA 0.287 4.446 4.170 -0.019 0.000 0.290 127 I C 0.785 176.828 176.117 -0.123 0.000 1.008 127 I CA -0.839 60.262 61.300 -0.331 0.000 1.226 127 I CB 1.180 38.670 38.000 -0.851 0.000 1.371 127 I HN 0.154 nan 8.210 nan 0.000 0.468 128 R N 5.759 126.195 120.500 -0.107 0.000 2.216 128 R HA 0.704 5.032 4.340 -0.019 0.000 0.332 128 R C -0.977 175.323 176.300 -0.000 0.000 1.056 128 R CA 0.009 56.107 56.100 -0.003 0.000 0.901 128 R CB 0.656 30.954 30.300 -0.004 0.000 1.039 128 R HN 0.762 nan 8.270 nan 0.000 0.456 129 A N 3.795 126.677 122.820 0.102 0.000 2.610 129 A HA 0.469 4.778 4.320 -0.019 0.000 0.291 129 A C -0.245 177.424 177.584 0.143 0.000 1.086 129 A CA -0.766 51.305 52.037 0.058 0.000 0.677 129 A CB 1.550 20.446 19.000 -0.173 0.000 1.278 129 A HN 0.779 nan 8.150 nan 0.000 0.414 130 R N -0.194 120.315 120.500 0.014 0.000 2.123 130 R HA 0.287 4.616 4.340 -0.019 0.000 0.209 130 R C -0.114 176.179 176.300 -0.011 0.000 1.078 130 R CA 0.993 57.109 56.100 0.028 0.000 1.028 130 R CB 0.293 30.584 30.300 -0.015 0.000 0.939 130 R HN 0.635 nan 8.270 nan 0.000 0.463 131 S N 0.149 115.744 115.700 -0.175 0.000 2.526 131 S HA 0.525 4.984 4.470 -0.019 0.000 0.293 131 S C -1.010 173.359 174.600 -0.386 0.000 1.092 131 S CA -0.632 57.456 58.200 -0.186 0.000 0.980 131 S CB 2.472 65.670 63.200 -0.003 0.000 1.048 131 S HN 0.175 nan 8.310 nan 0.000 0.483 132 I N 1.508 121.886 120.570 -0.320 0.000 2.802 132 I HA 0.794 4.953 4.170 -0.019 0.000 0.298 132 I C -1.441 174.644 176.117 -0.053 0.000 1.176 132 I CA -0.636 60.464 61.300 -0.332 0.000 1.025 132 I CB 1.699 39.133 38.000 -0.942 0.000 1.243 132 I HN 0.775 nan 8.210 nan 0.000 0.424 133 A N 7.343 130.283 122.820 0.199 0.000 2.414 133 A HA 0.768 5.077 4.320 -0.019 0.000 0.306 133 A C -1.304 176.460 177.584 0.300 0.000 1.054 133 A CA -0.525 51.629 52.037 0.196 0.000 0.724 133 A CB 1.302 20.359 19.000 0.095 0.000 1.267 133 A HN 0.605 nan 8.150 nan 0.000 0.418 134 I N 3.066 123.764 120.570 0.213 0.000 2.312 134 I HA 0.268 4.426 4.170 -0.019 0.000 0.290 134 I C -0.467 175.742 176.117 0.153 0.000 1.008 134 I CA -0.215 61.234 61.300 0.248 0.000 1.226 134 I CB 0.860 38.916 38.000 0.093 0.000 1.371 134 I HN 0.595 nan 8.210 nan 0.000 0.468 135 H N 6.867 126.137 119.070 0.334 0.000 2.691 135 H HA 0.282 4.826 4.556 -0.019 0.000 0.281 135 H C -2.415 173.121 175.328 0.347 0.000 1.121 135 H CA -1.965 54.275 56.048 0.320 0.000 1.254 135 H CB 0.946 30.865 29.762 0.263 0.000 1.390 135 H HN 0.218 nan 8.280 nan 0.000 0.491 136 P HA -0.018 nan 4.420 nan 0.000 0.264 136 P C 0.596 178.170 177.300 0.458 0.000 1.193 136 P CA 0.277 63.618 63.100 0.401 0.000 0.763 136 P CB 1.119 32.963 31.700 0.239 0.000 0.810 137 L N 1.314 122.813 121.223 0.461 0.000 2.467 137 L HA 0.192 4.521 4.340 -0.019 0.000 0.213 137 L C 0.970 178.005 176.870 0.274 0.000 1.053 137 L CA 0.684 55.743 54.840 0.365 0.000 0.847 137 L CB 0.025 42.215 42.059 0.219 0.000 1.075 137 L HN 0.421 nan 8.230 nan 0.000 0.479 138 T N -2.608 112.095 114.554 0.249 0.000 2.900 138 T HA 0.544 4.882 4.350 -0.019 0.000 0.303 138 T C -1.548 173.256 174.700 0.173 0.000 1.142 138 T CA -0.636 61.393 62.100 -0.118 0.000 1.007 138 T CB 2.114 70.901 68.868 -0.135 0.000 1.156 138 T HN 0.226 nan 8.240 nan 0.000 0.490 139 W N 0.534 121.835 121.300 0.002 0.000 3.137 139 W HA 0.733 5.382 4.660 -0.017 0.000 0.324 139 W C -1.492 174.937 176.519 -0.150 0.000 1.253 139 W CA -1.060 56.255 57.345 -0.052 0.000 1.183 139 W CB 0.979 30.384 29.460 -0.091 0.000 1.424 139 W HN 0.815 nan 8.180 nan 0.000 0.566 140 N N 0.874 119.482 118.700 -0.154 0.000 2.444 140 N HA 0.487 5.216 4.740 -0.019 0.000 0.262 140 N C 0.820 176.125 175.510 -0.341 0.000 0.974 140 N CA 0.915 53.708 53.050 -0.428 0.000 0.933 140 N CB 1.410 39.228 38.487 -1.114 0.000 1.137 140 N HN 1.183 nan 8.380 nan 0.000 0.498 141 G N 2.091 110.812 108.800 -0.132 0.000 3.329 141 G HA2 -0.303 3.646 3.960 -0.019 0.000 0.220 141 G HA3 -0.303 3.646 3.960 -0.019 0.000 0.220 141 G C -0.088 174.876 174.900 0.108 0.000 1.358 141 G CA 0.732 45.795 45.100 -0.062 0.000 0.856 141 G HN 0.862 nan 8.290 nan 0.000 0.551 142 H N -0.995 118.046 119.070 -0.049 0.000 2.967 142 H HA 0.631 5.173 4.556 -0.022 0.000 0.318 142 H C -0.794 174.327 175.328 -0.345 0.000 1.375 142 H CA -0.711 55.220 56.048 -0.195 0.000 1.132 142 H CB 0.901 30.497 29.762 -0.276 0.000 1.848 142 H HN 0.296 nan 8.280 nan 0.000 0.524 143 I N 3.027 122.999 120.570 -0.997 0.000 2.311 143 I HA 0.250 4.409 4.170 -0.019 0.000 0.297 143 I C -0.564 175.235 176.117 -0.529 0.000 1.131 143 I CA 0.385 61.206 61.300 -0.798 0.000 1.289 143 I CB 0.048 37.410 38.000 -1.063 0.000 1.446 143 I HN 0.317 nan 8.210 nan 0.000 0.524 144 S N 7.311 122.856 115.700 -0.258 0.000 2.619 144 S HA 0.800 5.259 4.470 -0.019 0.000 0.280 144 S C -0.716 173.875 174.600 -0.015 0.000 1.150 144 S CA -0.695 57.406 58.200 -0.165 0.000 0.978 144 S CB 2.103 65.270 63.200 -0.054 0.000 1.041 144 S HN 0.445 nan 8.310 nan 0.000 0.485 145 L N 0.218 121.461 121.223 0.034 0.000 2.540 145 L HA 0.809 5.137 4.340 -0.019 0.000 0.256 145 L C -1.051 175.905 176.870 0.144 0.000 1.001 145 L CA -0.951 53.962 54.840 0.122 0.000 0.843 145 L CB 1.443 43.584 42.059 0.136 0.000 1.436 145 L HN 0.512 nan 8.230 nan 0.000 0.410 146 R N 0.314 120.878 120.500 0.107 0.000 2.854 146 R HA 0.963 5.292 4.340 -0.019 0.000 0.271 146 R C -1.081 175.230 176.300 0.018 0.000 0.996 146 R CA -0.304 55.847 56.100 0.084 0.000 0.961 146 R CB 2.035 32.396 30.300 0.102 0.000 1.182 146 R HN 1.097 nan 8.270 nan 0.000 0.479 147 C N -0.829 118.453 119.300 -0.029 0.000 3.321 147 C HA 0.811 5.260 4.460 -0.019 0.000 0.329 147 C C -1.442 173.437 174.990 -0.184 0.000 1.394 147 C CA -0.783 58.151 59.018 -0.141 0.000 1.291 147 C CB 1.704 29.308 27.740 -0.228 0.000 1.606 147 C HN 0.901 nan 8.230 nan 0.000 0.463 148 E N -0.325 119.677 120.200 -0.329 0.000 2.392 148 E HA 0.770 5.109 4.350 -0.019 0.000 0.279 148 E C -2.094 174.138 176.600 -0.615 0.000 0.964 148 E CA -0.371 55.792 56.400 -0.394 0.000 0.777 148 E CB 1.475 30.931 29.700 -0.407 0.000 1.249 148 E HN 0.597 nan 8.360 nan 0.000 0.449 149 F N 2.323 122.135 119.950 -0.229 0.000 2.495 149 F HA 0.510 5.025 4.527 -0.020 0.000 0.327 149 F C -0.697 174.924 175.800 -0.299 0.000 1.103 149 F CA -0.604 57.366 58.000 -0.049 0.000 0.949 149 F CB 1.329 40.479 39.000 0.251 0.000 1.142 149 F HN 0.331 nan 8.300 nan 0.000 0.457 150 Y N 0.903 121.327 120.300 0.206 0.000 2.328 150 Y HA 0.518 5.057 4.550 -0.019 0.000 0.337 150 Y C 0.361 176.275 175.900 0.023 0.000 0.966 150 Y CA -0.978 57.157 58.100 0.059 0.000 1.136 150 Y CB 1.763 40.205 38.460 -0.029 0.000 1.170 150 Y HN 0.581 nan 8.280 nan 0.000 0.470 151 T N -0.151 114.419 114.554 0.027 0.000 2.924 151 T HA 0.394 4.733 4.350 -0.019 0.000 0.291 151 T C -0.456 174.223 174.700 -0.036 0.000 1.045 151 T CA -1.263 60.765 62.100 -0.120 0.000 1.015 151 T CB 1.483 70.092 68.868 -0.431 0.000 1.103 151 T HN 0.370 nan 8.240 nan 0.000 0.496 152 Q N 1.484 121.260 119.800 -0.039 0.000 2.386 152 Q HA 0.222 4.551 4.340 -0.019 0.000 0.282 152 Q C -2.261 173.717 176.000 -0.037 0.000 1.050 152 Q CA -1.256 54.538 55.803 -0.015 0.000 0.918 152 Q CB -0.188 28.544 28.738 -0.009 0.000 1.266 152 Q HN 0.506 nan 8.270 nan 0.000 0.423 153 P HA -0.064 nan 4.420 nan 0.000 0.265 153 P C -0.551 176.732 177.300 -0.028 0.000 1.187 153 P CA 0.066 63.155 63.100 -0.019 0.000 0.766 153 P CB 0.393 32.090 31.700 -0.004 0.000 0.820 154 V N 0.549 120.443 119.914 -0.032 0.000 2.612 154 V HA 0.575 4.684 4.120 -0.019 0.000 0.301 154 V C -0.332 175.752 176.094 -0.017 0.000 1.046 154 V CA -0.720 61.563 62.300 -0.030 0.000 0.946 154 V CB 1.526 33.327 31.823 -0.037 0.000 1.003 154 V HN 0.281 nan 8.190 nan 0.000 0.459 155 Q N 2.016 121.808 119.800 -0.013 0.000 2.309 155 Q HA 0.713 5.041 4.340 -0.019 0.000 0.264 155 Q C -0.429 175.569 176.000 -0.003 0.000 1.008 155 Q CA -0.117 55.682 55.803 -0.007 0.000 0.853 155 Q CB 1.908 30.641 28.738 -0.008 0.000 1.314 155 Q HN 1.001 nan 8.270 nan 0.000 0.448 156 S N 0.710 116.412 115.700 0.002 0.000 2.482 156 S HA 0.809 5.268 4.470 -0.019 0.000 0.303 156 S C -1.026 173.584 174.600 0.017 0.000 1.091 156 S CA -0.499 57.707 58.200 0.011 0.000 1.057 156 S CB 0.596 63.804 63.200 0.015 0.000 1.031 156 S HN 0.620 nan 8.310 nan 0.000 0.485 157 S N 2.710 118.425 115.700 0.025 0.000 2.566 157 S HA 0.857 5.315 4.470 -0.019 0.000 0.298 157 S C -1.112 173.533 174.600 0.075 0.000 1.083 157 S CA -0.670 57.551 58.200 0.034 0.000 0.978 157 S CB 1.513 64.723 63.200 0.016 0.000 1.073 157 S HN 0.551 nan 8.310 nan 0.000 0.491 158 V N 1.734 121.724 119.914 0.126 0.000 2.588 158 V HA 0.668 4.777 4.120 -0.019 0.000 0.304 158 V C -0.428 175.834 176.094 0.280 0.000 1.042 158 V CA -0.399 62.032 62.300 0.218 0.000 0.877 158 V CB 2.011 34.027 31.823 0.321 0.000 0.996 158 V HN 1.090 nan 8.190 nan 0.000 0.425 159 T N 4.592 119.286 114.554 0.233 0.000 2.861 159 T HA 0.573 4.911 4.350 -0.019 0.000 0.287 159 T C -0.844 173.951 174.700 0.157 0.000 1.003 159 T CA -0.582 61.628 62.100 0.183 0.000 0.977 159 T CB 1.678 70.600 68.868 0.089 0.000 0.996 159 T HN 0.671 nan 8.240 nan 0.000 0.448 160 Q N 1.632 121.513 119.800 0.135 0.000 2.321 160 Q HA 0.626 4.955 4.340 -0.019 0.000 0.270 160 Q C -1.252 174.760 176.000 0.020 0.000 1.032 160 Q CA -0.813 55.000 55.803 0.017 0.000 0.784 160 Q CB 2.745 31.361 28.738 -0.203 0.000 1.264 160 Q HN 0.370 nan 8.270 nan 0.000 0.448 161 V N 1.466 121.332 119.914 -0.081 0.000 2.435 161 V HA 0.742 4.850 4.120 -0.019 0.000 0.290 161 V C 0.164 176.006 176.094 -0.420 0.000 1.030 161 V CA -0.474 61.686 62.300 -0.234 0.000 0.881 161 V CB 1.711 33.462 31.823 -0.121 0.000 0.983 161 V HN 0.855 nan 8.190 nan 0.000 0.445 162 G N 3.022 111.221 108.800 -1.001 0.000 2.566 162 G HA2 0.733 4.681 3.960 -0.019 0.000 0.311 162 G HA3 0.733 4.681 3.960 -0.019 0.000 0.311 162 G C -0.783 173.887 174.900 -0.383 0.000 1.322 162 G CA -0.343 44.292 45.100 -0.776 0.000 0.969 162 G HN 1.037 nan 8.290 nan 0.000 0.490 163 A N 2.288 125.051 122.820 -0.095 0.000 2.324 163 A HA 0.730 5.038 4.320 -0.019 0.000 0.330 163 A C -0.021 177.615 177.584 0.086 0.000 1.165 163 A CA -0.406 51.631 52.037 -0.000 0.000 0.813 163 A CB 0.623 19.619 19.000 -0.006 0.000 1.197 163 A HN 0.877 nan 8.150 nan 0.000 0.484 164 D N 0.323 120.795 120.400 0.120 0.000 2.739 164 D HA -0.119 4.510 4.640 -0.019 0.000 0.240 164 D C -0.243 176.184 176.300 0.211 0.000 1.114 164 D CA 0.680 54.761 54.000 0.134 0.000 0.695 164 D CB -1.509 39.324 40.800 0.055 0.000 1.078 164 D HN 0.364 nan 8.370 nan 0.000 0.434 165 I N 0.690 121.441 120.570 0.302 0.000 2.533 165 I HA 0.169 4.328 4.170 -0.019 0.000 0.284 165 I C 0.526 176.954 176.117 0.519 0.000 1.109 165 I CA -0.076 61.446 61.300 0.369 0.000 1.412 165 I CB -0.428 37.793 38.000 0.368 0.000 1.396 165 I HN 0.037 nan 8.210 nan 0.000 0.543 166 Y N 5.058 125.484 120.300 0.209 0.000 2.442 166 Y HA 0.252 4.790 4.550 -0.019 0.000 0.344 166 Y C 1.386 177.218 175.900 -0.114 0.000 0.976 166 Y CA -1.105 57.005 58.100 0.016 0.000 1.040 166 Y CB 1.949 40.416 38.460 0.012 0.000 1.228 166 Y HN 0.722 nan 8.280 nan 0.000 0.451 167 T N 0.732 114.757 114.554 -0.881 0.000 2.915 167 T HA 0.374 4.712 4.350 -0.019 0.000 0.269 167 T C 0.857 175.148 174.700 -0.681 0.000 1.071 167 T CA 0.833 62.475 62.100 -0.763 0.000 1.132 167 T CB -0.752 67.619 68.868 -0.828 0.000 0.878 167 T HN 1.692 nan 8.240 nan 0.000 0.479 168 G N 0.900 109.000 108.800 -1.167 0.000 2.663 168 G HA2 0.010 3.959 3.960 -0.019 0.000 0.686 168 G HA3 0.010 3.959 3.960 -0.019 0.000 0.686 168 G C -1.428 173.069 174.900 -0.671 0.000 1.246 168 G CA -0.629 44.066 45.100 -0.676 0.000 0.795 168 G HN 0.356 nan 8.290 nan 0.000 0.627 169 D N 0.426 120.662 120.400 -0.273 0.000 2.382 169 D HA 0.382 5.010 4.640 -0.019 0.000 0.245 169 D C 1.239 177.164 176.300 -0.625 0.000 1.120 169 D CA 0.726 54.545 54.000 -0.302 0.000 0.890 169 D CB 0.665 41.479 40.800 0.024 0.000 1.201 169 D HN 0.894 nan 8.370 nan 0.000 0.433 170 N N 0.600 118.448 118.700 -1.421 0.000 2.667 170 N HA -0.209 4.520 4.740 -0.019 0.000 0.263 170 N C -0.446 174.768 175.510 -0.492 0.000 1.038 170 N CA 0.436 52.881 53.050 -1.009 0.000 0.749 170 N CB -1.107 37.083 38.487 -0.496 0.000 0.892 170 N HN 0.513 nan 8.380 nan 0.000 0.546 171 C N -1.309 117.717 119.300 -0.456 0.000 2.411 171 C HA 0.843 5.291 4.460 -0.019 0.000 0.358 171 C C 2.300 177.181 174.990 -0.183 0.000 1.349 171 C CA -0.155 58.685 59.018 -0.296 0.000 2.326 171 C CB 0.475 28.019 27.740 -0.326 0.000 2.166 171 C HN 0.628 nan 8.230 nan 0.000 0.609 172 A N -0.037 122.712 122.820 -0.119 0.000 2.178 172 A HA 0.044 4.352 4.320 -0.019 0.000 0.218 172 A C 1.881 179.443 177.584 -0.037 0.000 1.157 172 A CA 1.130 53.129 52.037 -0.063 0.000 0.689 172 A CB -0.796 18.184 19.000 -0.033 0.000 0.787 172 A HN 0.868 nan 8.150 nan 0.000 0.465 173 L N -0.797 120.400 121.223 -0.044 0.000 2.552 173 L HA -0.008 4.320 4.340 -0.019 0.000 0.227 173 L C 1.748 178.606 176.870 -0.020 0.000 1.146 173 L CA 0.501 55.338 54.840 -0.006 0.000 0.858 173 L CB -0.387 41.677 42.059 0.009 0.000 0.969 173 L HN 0.304 nan 8.230 nan 0.000 0.451 174 N N -0.687 117.985 118.700 -0.047 0.000 2.322 174 N HA -0.010 4.718 4.740 -0.019 0.000 0.194 174 N C 0.197 175.697 175.510 -0.016 0.000 1.126 174 N CA 0.177 53.208 53.050 -0.031 0.000 0.845 174 N CB 0.414 38.865 38.487 -0.061 0.000 0.976 174 N HN 0.071 nan 8.380 nan 0.000 0.475 175 T N -1.920 112.626 114.554 -0.015 0.000 2.883 175 T HA 0.638 4.977 4.350 -0.019 0.000 0.296 175 T C -0.174 174.528 174.700 0.004 0.000 1.117 175 T CA 0.185 62.282 62.100 -0.005 0.000 1.006 175 T CB 1.001 69.864 68.868 -0.009 0.000 1.191 175 T HN 0.320 nan 8.240 nan 0.000 0.508 176 G N 1.495 110.299 108.800 0.007 0.000 2.725 176 G HA2 0.194 4.142 3.960 -0.019 0.000 0.220 176 G HA3 0.194 4.142 3.960 -0.019 0.000 0.220 176 G C -0.305 174.607 174.900 0.021 0.000 1.357 176 G CA 0.103 45.213 45.100 0.015 0.000 0.866 176 G HN 1.603 nan 8.290 nan 0.000 0.548 177 S N -0.941 114.778 115.700 0.031 0.000 2.588 177 S HA 0.944 5.403 4.470 -0.019 0.000 0.275 177 S C 0.580 175.216 174.600 0.061 0.000 1.130 177 S CA 1.150 59.373 58.200 0.038 0.000 0.855 177 S CB 1.270 64.487 63.200 0.028 0.000 1.116 177 S HN 3.105 nan 8.310 nan 0.000 0.472 178 G N 2.607 111.458 108.800 0.084 0.000 2.725 178 G HA2 -0.150 3.798 3.960 -0.019 0.000 0.220 178 G HA3 -0.150 3.798 3.960 -0.019 0.000 0.220 178 G C -0.599 174.401 174.900 0.167 0.000 1.357 178 G CA -0.122 45.049 45.100 0.119 0.000 0.866 178 G HN 1.000 nan 8.290 nan 0.000 0.548 179 K N 0.456 120.961 120.400 0.174 0.000 2.436 179 K HA 0.407 4.715 4.320 -0.019 0.000 0.282 179 K C 0.404 177.094 176.600 0.149 0.000 1.044 179 K CA 0.476 56.881 56.287 0.196 0.000 1.028 179 K CB 0.118 32.679 32.500 0.102 0.000 0.919 179 K HN 0.568 nan 8.250 nan 0.000 0.474 180 R N 3.209 123.826 120.500 0.195 0.000 2.686 180 R HA 0.305 4.634 4.340 -0.019 0.000 0.283 180 R C -1.090 175.331 176.300 0.203 0.000 0.978 180 R CA -0.765 55.426 56.100 0.153 0.000 0.897 180 R CB 2.106 32.479 30.300 0.122 0.000 1.192 180 R HN 0.644 nan 8.270 nan 0.000 0.457 181 E N 1.153 121.447 120.200 0.156 0.000 2.317 181 E HA 0.463 4.802 4.350 -0.019 0.000 0.270 181 E C -1.271 175.419 176.600 0.150 0.000 0.885 181 E CA -1.001 55.515 56.400 0.193 0.000 0.760 181 E CB 3.043 32.828 29.700 0.142 0.000 1.227 181 E HN 0.060 nan 8.360 nan 0.000 0.434 182 V N 2.350 122.383 119.914 0.199 0.000 2.487 182 V HA 0.289 4.397 4.120 -0.019 0.000 0.298 182 V C -0.616 175.601 176.094 0.205 0.000 1.028 182 V CA -0.774 61.621 62.300 0.158 0.000 0.860 182 V CB 1.765 33.657 31.823 0.115 0.000 0.991 182 V HN 0.420 nan 8.190 nan 0.000 0.427 183 V N 5.926 125.911 119.914 0.120 0.000 2.370 183 V HA 0.451 4.560 4.120 -0.019 0.000 0.283 183 V C -0.211 175.922 176.094 0.064 0.000 1.023 183 V CA -0.521 61.829 62.300 0.084 0.000 0.857 183 V CB 1.849 33.692 31.823 0.034 0.000 0.985 183 V HN 0.595 nan 8.190 nan 0.000 0.443 184 V N 7.806 127.757 119.914 0.061 0.000 2.326 184 V HA 0.357 4.466 4.120 -0.019 0.000 0.281 184 V C -2.410 173.618 176.094 -0.110 0.000 1.015 184 V CA -1.962 60.353 62.300 0.026 0.000 0.823 184 V CB 1.664 33.574 31.823 0.145 0.000 1.009 184 V HN 0.730 nan 8.190 nan 0.000 0.436 185 P HA 0.248 nan 4.420 nan 0.000 0.271 185 P C -0.718 176.389 177.300 -0.322 0.000 1.216 185 P CA -0.004 62.956 63.100 -0.233 0.000 0.771 185 P CB 0.960 32.566 31.700 -0.158 0.000 0.864 186 V N 4.776 124.342 119.914 -0.580 0.000 2.487 186 V HA 0.315 4.423 4.120 -0.019 0.000 0.298 186 V C 0.116 175.832 176.094 -0.631 0.000 1.028 186 V CA -0.573 61.328 62.300 -0.665 0.000 0.860 186 V CB 1.721 32.803 31.823 -1.235 0.000 0.991 186 V HN 0.414 nan 8.190 nan 0.000 0.427 187 K N 4.401 124.576 120.400 -0.374 0.000 2.235 187 K HA 0.556 4.865 4.320 -0.019 0.000 0.266 187 K C -0.928 175.571 176.600 -0.169 0.000 0.980 187 K CA -0.542 55.560 56.287 -0.308 0.000 0.849 187 K CB 1.558 33.972 32.500 -0.143 0.000 1.098 187 K HN 0.384 nan 8.250 nan 0.000 0.445 188 F N 1.916 121.848 119.950 -0.029 0.000 2.545 188 F HA -0.053 4.463 4.527 -0.019 0.000 0.348 188 F C 2.254 178.003 175.800 -0.085 0.000 1.163 188 F CA -0.034 57.943 58.000 -0.039 0.000 1.331 188 F CB 0.332 39.238 39.000 -0.157 0.000 1.138 188 F HN 0.630 nan 8.300 nan 0.000 0.602 189 Q N 1.616 121.481 119.800 0.108 0.000 2.135 189 Q HA -0.136 4.192 4.340 -0.019 0.000 0.204 189 Q C -0.351 175.729 176.000 0.132 0.000 0.981 189 Q CA 1.434 57.292 55.803 0.092 0.000 0.856 189 Q CB 0.024 28.831 28.738 0.115 0.000 0.902 189 Q HN 0.558 nan 8.270 nan 0.000 0.425 190 F N -1.393 118.547 119.950 -0.017 0.000 2.588 190 F HA 0.494 5.010 4.527 -0.019 0.000 0.314 190 F C -0.979 174.761 175.800 -0.099 0.000 1.069 190 F CA -1.605 56.358 58.000 -0.062 0.000 0.931 190 F CB 1.092 40.029 39.000 -0.105 0.000 1.260 190 F HN -0.181 nan 8.300 nan 0.000 0.465 191 E N 2.463 122.771 120.200 0.180 0.000 2.299 191 E HA 0.204 4.542 4.350 -0.019 0.000 0.272 191 E C -1.017 175.689 176.600 0.178 0.000 1.043 191 E CA -0.491 56.000 56.400 0.153 0.000 0.895 191 E CB 0.388 30.191 29.700 0.172 0.000 1.011 191 E HN 0.526 nan 8.360 nan 0.000 0.432 192 F N 2.595 122.611 119.950 0.109 0.000 2.545 192 F HA 0.031 4.547 4.527 -0.019 0.000 0.348 192 F C 1.496 177.365 175.800 0.116 0.000 1.163 192 F CA 0.636 58.695 58.000 0.097 0.000 1.331 192 F CB 0.645 39.620 39.000 -0.041 0.000 1.138 192 F HN 0.668 nan 8.300 nan 0.000 0.602 193 A N 1.048 124.063 122.820 0.324 0.000 2.014 193 A HA 0.097 4.405 4.320 -0.019 0.000 0.218 193 A C 0.856 178.526 177.584 0.142 0.000 1.163 193 A CA 1.506 53.656 52.037 0.189 0.000 0.652 193 A CB -0.682 18.406 19.000 0.145 0.000 0.808 193 A HN 0.752 nan 8.150 nan 0.000 0.449 194 T N -4.384 110.252 114.554 0.137 0.000 2.864 194 T HA 0.522 4.861 4.350 -0.019 0.000 0.299 194 T C -0.641 174.063 174.700 0.007 0.000 1.166 194 T CA -0.797 61.340 62.100 0.060 0.000 1.007 194 T CB 0.767 69.648 68.868 0.023 0.000 1.219 194 T HN 0.243 nan 8.240 nan 0.000 0.506 195 L N 3.361 124.571 121.223 -0.021 0.000 2.559 195 L HA 0.365 4.694 4.340 -0.019 0.000 0.274 195 L C -2.041 174.705 176.870 -0.207 0.000 1.205 195 L CA -0.759 54.044 54.840 -0.063 0.000 0.907 195 L CB 0.003 42.041 42.059 -0.035 0.000 1.153 195 L HN 0.542 nan 8.230 nan 0.000 0.490 196 P HA 0.248 nan 4.420 nan 0.000 0.282 196 P C -1.468 175.651 177.300 -0.301 0.000 1.259 196 P CA -0.701 62.066 63.100 -0.554 0.000 0.826 196 P CB 1.010 32.041 31.700 -1.115 0.000 1.064 197 K N 0.377 120.613 120.400 -0.273 0.000 2.118 197 K HA 0.541 4.849 4.320 -0.019 0.000 0.267 197 K C -0.740 175.738 176.600 -0.203 0.000 0.991 197 K CA -0.882 55.289 56.287 -0.193 0.000 0.916 197 K CB 1.243 33.656 32.500 -0.145 0.000 1.041 197 K HN 0.180 nan 8.250 nan 0.000 0.455 198 V N 1.881 121.677 119.914 -0.196 0.000 2.525 198 V HA 0.388 4.496 4.120 -0.019 0.000 0.299 198 V C -0.601 175.383 176.094 -0.184 0.000 1.034 198 V CA -0.994 61.169 62.300 -0.227 0.000 0.863 198 V CB 1.557 33.105 31.823 -0.458 0.000 0.999 198 V HN 0.919 nan 8.190 nan 0.000 0.423 199 A N 4.991 127.750 122.820 -0.102 0.000 2.309 199 A HA 0.916 5.224 4.320 -0.019 0.000 0.298 199 A C -0.956 176.598 177.584 -0.049 0.000 1.165 199 A CA -0.384 51.609 52.037 -0.072 0.000 0.821 199 A CB 0.992 19.972 19.000 -0.034 0.000 1.102 199 A HN 0.998 nan 8.150 nan 0.000 0.500 200 L N 2.672 123.849 121.223 -0.077 0.000 2.596 200 L HA 0.523 4.852 4.340 -0.019 0.000 0.265 200 L C -1.182 175.602 176.870 -0.143 0.000 0.962 200 L CA 0.021 54.826 54.840 -0.058 0.000 0.891 200 L CB 1.382 43.377 42.059 -0.108 0.000 1.248 200 L HN 0.844 nan 8.230 nan 0.000 0.410 201 N N 3.628 122.267 118.700 -0.103 0.000 2.284 201 N HA 0.605 5.334 4.740 -0.019 0.000 0.289 201 N C -1.444 174.023 175.510 -0.072 0.000 1.179 201 N CA -0.632 52.322 53.050 -0.159 0.000 0.774 201 N CB 1.589 40.055 38.487 -0.035 0.000 1.548 201 N HN 0.314 nan 8.380 nan 0.000 0.473 202 F N 0.902 120.915 119.950 0.104 0.000 2.429 202 F HA 0.150 4.666 4.527 -0.019 0.000 0.348 202 F C 1.289 177.152 175.800 0.105 0.000 1.109 202 F CA 0.007 58.085 58.000 0.130 0.000 1.232 202 F CB 0.764 39.828 39.000 0.108 0.000 1.157 202 F HN 0.649 nan 8.300 nan 0.000 0.564 203 D N 0.046 120.638 120.400 0.321 0.000 2.502 203 D HA 0.030 4.658 4.640 -0.019 0.000 0.232 203 D C -0.106 176.283 176.300 0.148 0.000 1.137 203 D CA 0.115 54.230 54.000 0.192 0.000 0.827 203 D CB 0.331 41.212 40.800 0.136 0.000 1.141 203 D HN 0.560 nan 8.370 nan 0.000 0.517 204 Q N 0.394 120.303 119.800 0.181 0.000 2.268 204 Q HA 0.555 4.884 4.340 -0.019 0.000 0.266 204 Q C -1.760 174.297 176.000 0.096 0.000 1.006 204 Q CA -0.534 55.334 55.803 0.108 0.000 0.824 204 Q CB 2.084 30.869 28.738 0.080 0.000 1.306 204 Q HN 0.073 nan 8.270 nan 0.000 0.424 205 I N 2.569 123.146 120.570 0.011 0.000 2.498 205 I HA 0.385 4.543 4.170 -0.019 0.000 0.290 205 I C -1.041 175.059 176.117 -0.029 0.000 1.032 205 I CA -0.612 60.650 61.300 -0.063 0.000 1.073 205 I CB 2.038 39.924 38.000 -0.190 0.000 1.251 205 I HN 0.488 nan 8.210 nan 0.000 0.426 206 D N 6.770 127.170 120.400 -0.000 0.000 2.346 206 D HA 0.433 5.061 4.640 -0.019 0.000 0.255 206 D C -1.290 175.023 176.300 0.022 0.000 1.276 206 D CA -0.123 53.885 54.000 0.013 0.000 0.941 206 D CB 1.355 42.208 40.800 0.087 0.000 1.199 206 D HN 0.678 nan 8.370 nan 0.000 0.537 207 C N 0.682 119.964 119.300 -0.030 0.000 3.173 207 C HA 0.882 5.330 4.460 -0.019 0.000 0.310 207 C C -0.251 174.709 174.990 -0.049 0.000 1.306 207 C CA -0.636 58.361 59.018 -0.035 0.000 1.426 207 C CB 1.307 29.000 27.740 -0.079 0.000 1.800 207 C HN 0.416 nan 8.230 nan 0.000 0.470 208 T N 2.129 116.656 114.554 -0.045 0.000 2.824 208 T HA 0.586 4.925 4.350 -0.019 0.000 0.280 208 T C -0.423 174.235 174.700 -0.070 0.000 0.995 208 T CA -0.083 61.988 62.100 -0.049 0.000 1.009 208 T CB 1.238 70.087 68.868 -0.032 0.000 0.955 208 T HN 0.948 nan 8.240 nan 0.000 0.452 209 D N 1.239 121.598 120.400 -0.068 0.000 2.344 209 D HA 0.464 5.093 4.640 -0.019 0.000 0.244 209 D C -0.532 175.725 176.300 -0.072 0.000 1.134 209 D CA -0.829 53.124 54.000 -0.079 0.000 0.930 209 D CB 0.597 41.357 40.800 -0.066 0.000 1.175 209 D HN 0.640 nan 8.370 nan 0.000 0.437 210 A N 0.762 123.532 122.820 -0.084 0.000 2.319 210 A HA 0.556 4.864 4.320 -0.019 0.000 0.310 210 A C 0.209 177.760 177.584 -0.055 0.000 1.152 210 A CA -0.709 51.287 52.037 -0.068 0.000 0.783 210 A CB 0.323 19.273 19.000 -0.085 0.000 1.184 210 A HN 0.702 nan 8.150 nan 0.000 0.474 211 T N 2.643 117.174 114.554 -0.037 0.000 3.558 211 T HA -0.257 4.082 4.350 -0.019 0.000 0.391 211 T C 0.635 175.318 174.700 -0.029 0.000 0.766 211 T CA 1.732 63.816 62.100 -0.027 0.000 1.951 211 T CB -2.090 66.767 68.868 -0.019 0.000 1.743 211 T HN 1.264 nan 8.240 nan 0.000 0.688 212 N N -2.113 116.566 118.700 -0.034 0.000 2.909 212 N HA -0.198 4.530 4.740 -0.019 0.000 0.242 212 N C 0.023 175.508 175.510 -0.042 0.000 0.975 212 N CA 1.335 54.364 53.050 -0.034 0.000 0.921 212 N CB -0.419 38.055 38.487 -0.022 0.000 1.112 212 N HN 0.644 nan 8.380 nan 0.000 0.581 213 Q N 0.705 120.471 119.800 -0.057 0.000 2.256 213 Q HA 0.464 4.793 4.340 -0.019 0.000 0.257 213 Q C -0.898 175.034 176.000 -0.113 0.000 0.936 213 Q CA -0.044 55.715 55.803 -0.073 0.000 0.903 213 Q CB 1.333 30.025 28.738 -0.077 0.000 1.263 213 Q HN 0.121 nan 8.270 nan 0.000 0.440 214 T N 4.616 119.103 114.554 -0.111 0.000 2.799 214 T HA 0.579 4.917 4.350 -0.019 0.000 0.286 214 T C -0.590 173.976 174.700 -0.223 0.000 0.973 214 T CA -0.495 61.515 62.100 -0.151 0.000 1.035 214 T CB 0.464 69.266 68.868 -0.111 0.000 0.932 214 T HN 0.434 nan 8.240 nan 0.000 0.469 215 R N 3.274 123.553 120.500 -0.368 0.000 2.507 215 R HA 0.569 4.898 4.340 -0.019 0.000 0.298 215 R C -0.711 175.285 176.300 -0.505 0.000 1.087 215 R CA -0.505 55.166 56.100 -0.714 0.000 0.917 215 R CB 1.003 30.425 30.300 -1.463 0.000 1.173 215 R HN 0.684 nan 8.270 nan 0.000 0.472 216 I N -1.668 118.807 120.570 -0.158 0.000 2.913 216 I HA 0.942 5.100 4.170 -0.019 0.000 0.302 216 I C -0.550 175.699 176.117 0.220 0.000 1.246 216 I CA -1.038 60.265 61.300 0.005 0.000 1.010 216 I CB 2.812 40.716 38.000 -0.160 0.000 1.259 216 I HN 0.546 nan 8.210 nan 0.000 0.434 217 G N 2.141 110.929 108.800 -0.019 0.000 2.660 217 G HA2 0.623 4.571 3.960 -0.019 0.000 0.290 217 G HA3 0.623 4.571 3.960 -0.019 0.000 0.290 217 G C -2.223 172.388 174.900 -0.482 0.000 1.432 217 G CA -0.785 44.129 45.100 -0.311 0.000 0.807 217 G HN 0.812 nan 8.290 nan 0.000 0.485 218 V N -0.305 119.393 119.914 -0.361 0.000 2.851 218 V HA 0.854 4.963 4.120 -0.019 0.000 0.307 218 V C -1.559 174.479 176.094 -0.093 0.000 1.129 218 V CA -0.534 61.604 62.300 -0.270 0.000 0.932 218 V CB 2.148 33.686 31.823 -0.475 0.000 1.024 218 V HN 1.133 nan 8.190 nan 0.000 0.426 219 Q N 6.824 126.635 119.800 0.018 0.000 2.353 219 Q HA 0.672 5.001 4.340 -0.019 0.000 0.275 219 Q C -3.043 172.951 176.000 -0.010 0.000 1.029 219 Q CA -1.423 54.395 55.803 0.025 0.000 0.848 219 Q CB 3.481 32.292 28.738 0.123 0.000 1.390 219 Q HN 0.525 nan 8.270 nan 0.000 0.401 220 P HA 0.404 nan 4.420 nan 0.000 0.278 220 P C -1.360 175.946 177.300 0.009 0.000 1.238 220 P CA -0.449 62.644 63.100 -0.011 0.000 0.794 220 P CB 0.947 32.439 31.700 -0.346 0.000 0.955 221 R N 2.137 122.682 120.500 0.075 0.000 2.795 221 R HA 0.328 4.657 4.340 -0.019 0.000 0.275 221 R C -0.584 175.741 176.300 0.042 0.000 0.981 221 R CA -0.539 55.575 56.100 0.024 0.000 0.917 221 R CB 0.866 31.168 30.300 0.003 0.000 1.202 221 R HN 0.427 nan 8.270 nan 0.000 0.469 222 N N 2.215 120.923 118.700 0.013 0.000 2.725 222 N HA -0.205 4.524 4.740 -0.019 0.000 0.251 222 N C -0.543 174.991 175.510 0.041 0.000 1.031 222 N CA 0.957 54.015 53.050 0.014 0.000 0.720 222 N CB -1.379 37.108 38.487 -0.000 0.000 0.930 222 N HN 0.546 nan 8.380 nan 0.000 0.543 223 I N 0.582 121.181 120.570 0.048 0.000 2.668 223 I HA -0.042 4.116 4.170 -0.019 0.000 0.285 223 I C 1.534 177.697 176.117 0.077 0.000 1.168 223 I CA 0.657 62.005 61.300 0.080 0.000 1.424 223 I CB 0.397 38.409 38.000 0.020 0.000 1.377 223 I HN 0.305 nan 8.210 nan 0.000 0.560 224 T N -0.112 114.515 114.554 0.123 0.000 2.742 224 T HA 0.268 4.606 4.350 -0.019 0.000 0.282 224 T C 1.035 175.889 174.700 0.257 0.000 1.025 224 T CA -0.061 62.116 62.100 0.128 0.000 1.020 224 T CB 1.407 70.322 68.868 0.078 0.000 1.317 224 T HN 0.630 nan 8.240 nan 0.000 0.538 225 T N -1.361 113.335 114.554 0.236 0.000 2.977 225 T HA 0.041 4.379 4.350 -0.019 0.000 0.271 225 T C 1.409 176.409 174.700 0.500 0.000 1.105 225 T CA 0.782 63.095 62.100 0.355 0.000 1.116 225 T CB -0.370 68.648 68.868 0.249 0.000 0.878 225 T HN 0.654 nan 8.240 nan 0.000 0.509 226 K N 0.546 121.138 120.400 0.321 0.000 2.334 226 K HA 0.438 4.747 4.320 -0.019 0.000 0.195 226 K C 1.158 177.720 176.600 -0.063 0.000 1.045 226 K CA 0.402 56.818 56.287 0.215 0.000 1.004 226 K CB 0.651 33.198 32.500 0.078 0.000 0.837 226 K HN 0.511 nan 8.250 nan 0.000 0.510 227 G N 0.606 109.203 108.800 -0.339 0.000 2.348 227 G HA2 0.392 4.340 3.960 -0.019 0.000 0.296 227 G HA3 0.392 4.340 3.960 -0.019 0.000 0.296 227 G C -1.846 172.808 174.900 -0.411 0.000 1.258 227 G CA -0.835 43.713 45.100 -0.919 0.000 0.868 227 G HN 0.107 nan 8.290 nan 0.000 0.488 228 F N -1.812 117.817 119.950 -0.535 0.000 2.773 228 F HA 0.723 5.239 4.527 -0.019 0.000 0.314 228 F C -2.016 173.635 175.800 -0.247 0.000 1.160 228 F CA -1.410 56.407 58.000 -0.305 0.000 0.920 228 F CB 1.207 40.056 39.000 -0.251 0.000 1.323 228 F HN 0.313 nan 8.300 nan 0.000 0.457 229 D N 1.666 122.040 120.400 -0.043 0.000 2.329 229 D HA 0.221 4.849 4.640 -0.019 0.000 0.232 229 D C -0.942 175.369 176.300 0.017 0.000 1.088 229 D CA 0.008 53.937 54.000 -0.118 0.000 0.835 229 D CB 1.622 42.392 40.800 -0.050 0.000 1.078 229 D HN 0.854 nan 8.370 nan 0.000 0.495 230 C N 4.293 123.505 119.300 -0.147 0.000 2.442 230 C HA 0.336 4.784 4.460 -0.019 0.000 0.362 230 C C -0.060 174.851 174.990 -0.131 0.000 1.242 230 C CA -0.379 58.602 59.018 -0.062 0.000 1.741 230 C CB -1.207 26.442 27.740 -0.151 0.000 2.378 230 C HN 0.304 nan 8.230 nan 0.000 0.549 231 V N 8.289 128.144 119.914 -0.099 0.000 2.311 231 V HA 0.378 4.486 4.120 -0.019 0.000 0.275 231 V C -0.163 175.969 176.094 0.063 0.000 1.022 231 V CA -0.183 62.135 62.300 0.031 0.000 0.830 231 V CB 0.254 32.132 31.823 0.092 0.000 1.012 231 V HN 0.727 nan 8.190 nan 0.000 0.452 232 F N 5.555 125.628 119.950 0.206 0.000 2.385 232 F HA 0.704 5.219 4.527 -0.019 0.000 0.336 232 F C 0.124 176.096 175.800 0.286 0.000 1.100 232 F CA -0.330 57.779 58.000 0.182 0.000 1.116 232 F CB 1.042 40.112 39.000 0.115 0.000 1.166 232 F HN 0.604 nan 8.300 nan 0.000 0.511 233 Y N -0.746 119.768 120.300 0.356 0.000 2.638 233 Y HA 0.757 5.295 4.550 -0.019 0.000 0.335 233 Y C -0.780 175.333 175.900 0.355 0.000 1.155 233 Y CA -1.166 57.110 58.100 0.294 0.000 1.046 233 Y CB 1.676 40.278 38.460 0.237 0.000 1.303 233 Y HN 0.575 nan 8.280 nan 0.000 0.460 234 T N 0.361 115.222 114.554 0.512 0.000 2.778 234 T HA 0.737 5.076 4.350 -0.019 0.000 0.293 234 T C -2.015 173.031 174.700 0.577 0.000 1.144 234 T CA -0.431 61.912 62.100 0.404 0.000 1.010 234 T CB 1.119 70.032 68.868 0.076 0.000 1.325 234 T HN 1.030 nan 8.240 nan 0.000 0.515 235 W N 1.073 122.453 121.300 0.133 0.000 2.962 235 W HA 0.683 5.332 4.660 -0.019 0.000 0.405 235 W C 0.057 176.616 176.519 0.067 0.000 1.121 235 W CA -0.417 56.990 57.345 0.103 0.000 1.164 235 W CB -0.172 29.356 29.460 0.113 0.000 1.489 235 W HN 0.883 nan 8.180 nan 0.000 0.599 236 N N -0.380 118.433 118.700 0.188 0.000 1.202 236 N HA -0.282 4.446 4.740 -0.019 0.000 0.108 236 N C 0.727 176.238 175.510 0.002 0.000 0.816 236 N CA 1.962 55.041 53.050 0.048 0.000 0.848 236 N CB -0.924 37.521 38.487 -0.069 0.000 0.972 236 N HN 0.776 nan 8.380 nan 0.000 0.645 237 E N 1.032 121.208 120.200 -0.040 0.000 2.463 237 E HA 0.147 4.486 4.350 -0.019 0.000 0.193 237 E C -0.380 176.187 176.600 -0.055 0.000 1.041 237 E CA 0.000 56.382 56.400 -0.031 0.000 0.879 237 E CB -0.553 29.133 29.700 -0.024 0.000 0.997 237 E HN 0.335 nan 8.360 nan 0.000 0.478 238 N N 2.059 120.696 118.700 -0.105 0.000 2.492 238 N HA -0.006 4.723 4.740 -0.019 0.000 0.262 238 N C -0.176 175.295 175.510 -0.066 0.000 1.202 238 N CA 0.456 53.436 53.050 -0.117 0.000 0.926 238 N CB 0.584 38.944 38.487 -0.213 0.000 1.078 238 N HN -0.242 nan 8.380 nan 0.000 0.454 239 K N 1.584 121.954 120.400 -0.049 0.000 2.265 239 K HA 0.403 4.712 4.320 -0.019 0.000 0.267 239 K C -1.060 175.529 176.600 -0.017 0.000 0.994 239 K CA -0.625 55.649 56.287 -0.022 0.000 0.860 239 K CB 1.557 34.053 32.500 -0.006 0.000 1.099 239 K HN 0.185 nan 8.250 nan 0.000 0.448 240 V N 4.496 124.403 119.914 -0.012 0.000 2.357 240 V HA 0.126 4.235 4.120 -0.019 0.000 0.284 240 V C 0.958 177.061 176.094 0.015 0.000 1.018 240 V CA -0.717 61.581 62.300 -0.004 0.000 0.841 240 V CB 0.881 32.690 31.823 -0.024 0.000 0.991 240 V HN 0.770 nan 8.190 nan 0.000 0.437 241 Y N 4.607 124.866 120.300 -0.068 0.000 2.184 241 Y HA 0.027 4.565 4.550 -0.019 0.000 0.290 241 Y C 1.241 177.080 175.900 -0.102 0.000 1.129 241 Y CA 1.436 59.496 58.100 -0.066 0.000 1.144 241 Y CB 0.552 38.986 38.460 -0.043 0.000 0.995 241 Y HN 0.745 nan 8.280 nan 0.000 0.513 242 S N -1.043 114.702 115.700 0.075 0.000 2.578 242 S HA 0.604 5.062 4.470 -0.019 0.000 0.272 242 S C -1.648 172.930 174.600 -0.037 0.000 1.145 242 S CA -1.042 57.103 58.200 -0.091 0.000 0.835 242 S CB 1.523 64.760 63.200 0.062 0.000 1.104 242 S HN 0.132 nan 8.310 nan 0.000 0.458 243 L N 0.846 121.952 121.223 -0.194 0.000 2.466 243 L HA 0.728 5.057 4.340 -0.019 0.000 0.258 243 L C -0.394 176.475 176.870 -0.002 0.000 0.973 243 L CA -0.677 54.139 54.840 -0.039 0.000 0.826 243 L CB 2.542 44.613 42.059 0.020 0.000 1.372 243 L HN 0.865 nan 8.230 nan 0.000 0.409 244 R N 1.196 121.901 120.500 0.343 0.000 2.795 244 R HA 0.945 5.274 4.340 -0.019 0.000 0.275 244 R C -1.671 174.947 176.300 0.530 0.000 0.981 244 R CA -0.471 55.900 56.100 0.451 0.000 0.917 244 R CB 2.480 32.966 30.300 0.310 0.000 1.202 244 R HN 0.780 nan 8.270 nan 0.000 0.469 245 A N 2.096 125.218 122.820 0.502 0.000 2.606 245 A HA 0.523 4.832 4.320 -0.019 0.000 0.293 245 A C -1.859 175.888 177.584 0.271 0.000 1.082 245 A CA -0.853 51.393 52.037 0.349 0.000 0.685 245 A CB 1.825 20.977 19.000 0.252 0.000 1.284 245 A HN 0.669 nan 8.150 nan 0.000 0.408 246 D N 0.071 120.585 120.400 0.191 0.000 2.350 246 D HA 0.615 5.244 4.640 -0.019 0.000 0.238 246 D C -1.091 175.326 176.300 0.194 0.000 0.989 246 D CA 0.367 54.459 54.000 0.153 0.000 0.921 246 D CB 1.636 42.477 40.800 0.067 0.000 1.297 246 D HN 0.552 nan 8.370 nan 0.000 0.490 247 Y N -1.347 119.032 120.300 0.132 0.000 2.562 247 Y HA 0.771 5.310 4.550 -0.019 0.000 0.343 247 Y C -1.234 174.720 175.900 0.090 0.000 1.025 247 Y CA -1.246 56.921 58.100 0.112 0.000 1.082 247 Y CB 1.076 39.673 38.460 0.228 0.000 1.264 247 Y HN 0.096 nan 8.280 nan 0.000 0.478 248 I N 2.827 123.526 120.570 0.216 0.000 2.468 248 I HA 0.673 4.832 4.170 -0.019 0.000 0.284 248 I C -0.710 175.497 176.117 0.151 0.000 1.038 248 I CA -0.793 60.577 61.300 0.117 0.000 1.083 248 I CB 1.841 39.860 38.000 0.032 0.000 1.223 248 I HN 0.875 nan 8.210 nan 0.000 0.443 249 A N 4.006 126.945 122.820 0.200 0.000 2.318 249 A HA 0.926 5.235 4.320 -0.019 0.000 0.324 249 A C -0.351 177.173 177.584 -0.099 0.000 1.170 249 A CA -0.423 51.618 52.037 0.007 0.000 0.810 249 A CB 0.905 19.901 19.000 -0.007 0.000 1.198 249 A HN 0.564 nan 8.150 nan 0.000 0.484 250 T N 1.600 115.992 114.554 -0.270 0.000 2.879 250 T HA 0.655 4.993 4.350 -0.019 0.000 0.290 250 T C -0.304 174.149 174.700 -0.411 0.000 0.993 250 T CA -0.023 61.935 62.100 -0.236 0.000 0.975 250 T CB 1.552 70.358 68.868 -0.103 0.000 0.981 250 T HN 1.169 nan 8.240 nan 0.000 0.439 251 A N 3.615 126.186 122.820 -0.414 0.000 2.337 251 A HA 0.875 5.184 4.320 -0.019 0.000 0.329 251 A C -0.688 176.841 177.584 -0.091 0.000 1.146 251 A CA -0.677 51.171 52.037 -0.314 0.000 0.800 251 A CB 0.629 19.434 19.000 -0.325 0.000 1.220 251 A HN 0.819 nan 8.150 nan 0.000 0.472 252 L N 2.249 123.428 121.223 -0.073 0.000 2.322 252 L HA 0.480 4.809 4.340 -0.019 0.000 0.279 252 L C 0.114 176.981 176.870 -0.006 0.000 1.036 252 L CA -0.571 54.251 54.840 -0.029 0.000 0.807 252 L CB 1.050 43.087 42.059 -0.037 0.000 1.226 252 L HN 0.874 nan 8.230 nan 0.000 0.433 253 E N 0.000 120.205 120.200 0.008 0.000 2.725 253 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 253 E CA 0.000 56.408 56.400 0.013 0.000 0.976 253 E CB 0.000 29.703 29.700 0.004 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440