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 1kcc_1_A DATA FIRST_RESID 3 DATA SEQUENCE cTVKSVDDAK DIAGcSAVTL NGFTVPAGNT LVLNPDKGAT VTMAGDITFA DATA SEQUENCE KTTLDGPLFT IDGTGINFVG ADHIFDGNGA LYWDGKGTNN GTHKPHPFLK DATA SEQUENCE IKGSGTYKKF EVLNSPAQAI SVGPTDAHLT LDGITVDDFA GDTKNLGHNT DATA SEQUENCE DGFDVSANNV TIQNCIVKNQ DDcIAINDGN NIRFENNQcS GGHGISIGSI DATA SEQUENCE ATGKHVSNVV IKGNTVTRSM YGVRIKAQRT ATSASVSGVT YDANTISGIA DATA SEQUENCE KYGVLISQSY PDDVGNPGTG APFSDVNFTG GATTIKVNNA ATRVTVECGN DATA SEQUENCE CSGNWNWSQL TVTGGKAGTI KSDKAKITGG QYL 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.087 174.090 -0.005 0.000 1.270 3 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 3 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 4 T N 1.543 116.091 114.554 -0.011 0.000 2.792 4 T HA 0.549 4.897 4.350 -0.004 0.000 0.280 4 T C -0.210 174.480 174.700 -0.016 0.000 0.990 4 T CA -0.122 61.971 62.100 -0.011 0.000 0.960 4 T CB 2.006 70.862 68.868 -0.020 0.000 0.939 4 T HN 0.005 nan 8.240 nan 0.000 0.439 5 V N 4.809 124.728 119.914 0.010 0.000 2.350 5 V HA 0.332 4.450 4.120 -0.004 0.000 0.276 5 V C 0.742 176.803 176.094 -0.055 0.000 1.028 5 V CA -0.369 61.928 62.300 -0.004 0.000 0.860 5 V CB 1.112 33.002 31.823 0.112 0.000 0.990 5 V HN 0.852 nan 8.190 nan 0.000 0.453 6 K N 2.665 122.901 120.400 -0.272 0.000 2.402 6 K HA 0.305 4.623 4.320 -0.004 0.000 0.204 6 K C 0.309 176.292 176.600 -1.029 0.000 1.056 6 K CA 0.111 56.154 56.287 -0.407 0.000 1.069 6 K CB 0.973 33.352 32.500 -0.200 0.000 0.888 6 K HN 0.761 nan 8.250 nan 0.000 0.546 7 S N -1.498 113.463 115.700 -1.232 0.000 2.636 7 S HA 0.102 4.570 4.470 -0.004 0.000 0.266 7 S C 0.881 175.107 174.600 -0.623 0.000 1.147 7 S CA -0.501 57.032 58.200 -1.113 0.000 0.815 7 S CB 0.918 63.843 63.200 -0.458 0.000 1.119 7 S HN -0.116 nan 8.310 nan 0.000 0.470 8 V N -1.363 118.414 119.914 -0.228 0.000 2.490 8 V HA -0.032 4.086 4.120 -0.004 0.000 0.250 8 V C 1.562 177.640 176.094 -0.027 0.000 1.061 8 V CA 2.124 64.430 62.300 0.011 0.000 1.064 8 V CB -1.078 30.801 31.823 0.092 0.000 0.670 8 V HN 0.821 nan 8.190 nan 0.000 0.461 9 D N 0.514 120.868 120.400 -0.076 0.000 2.183 9 D HA -0.104 4.533 4.640 -0.004 0.000 0.203 9 D C 1.845 178.113 176.300 -0.054 0.000 0.969 9 D CA 1.434 55.405 54.000 -0.048 0.000 0.842 9 D CB -0.254 40.515 40.800 -0.051 0.000 0.957 9 D HN 0.474 nan 8.370 nan 0.000 0.484 10 D N 0.758 121.099 120.400 -0.099 0.000 2.218 10 D HA -0.098 4.539 4.640 -0.004 0.000 0.204 10 D C 1.943 178.228 176.300 -0.026 0.000 0.976 10 D CA 0.732 54.687 54.000 -0.076 0.000 0.853 10 D CB -0.180 40.544 40.800 -0.126 0.000 0.939 10 D HN 0.121 nan 8.370 nan 0.000 0.481 11 A N 0.825 123.644 122.820 -0.001 0.000 2.019 11 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 11 A C 2.077 179.684 177.584 0.037 0.000 1.164 11 A CA 1.785 53.855 52.037 0.055 0.000 0.644 11 A CB -0.402 18.665 19.000 0.111 0.000 0.805 11 A HN 0.300 nan 8.150 nan 0.000 0.449 12 K N -1.045 119.365 120.400 0.018 0.000 2.487 12 K HA 0.060 4.378 4.320 -0.004 0.000 0.192 12 K C -0.073 176.532 176.600 0.008 0.000 1.027 12 K CA 1.012 57.307 56.287 0.013 0.000 1.054 12 K CB -0.434 32.070 32.500 0.007 0.000 0.824 12 K HN 0.472 nan 8.250 nan 0.000 0.510 13 D N 0.797 121.200 120.400 0.005 0.000 2.424 13 D HA 0.236 4.873 4.640 -0.004 0.000 0.220 13 D C 1.161 177.465 176.300 0.006 0.000 1.150 13 D CA -0.015 53.986 54.000 0.001 0.000 0.831 13 D CB 0.248 41.042 40.800 -0.009 0.000 0.981 13 D HN 0.648 nan 8.370 nan 0.000 0.500 14 I N -2.534 118.046 120.570 0.016 0.000 3.793 14 I HA 0.329 4.496 4.170 -0.004 0.000 0.315 14 I C 0.753 176.881 176.117 0.018 0.000 1.275 14 I CA -0.403 60.909 61.300 0.020 0.000 1.214 14 I CB 0.015 38.036 38.000 0.036 0.000 1.018 14 I HN -0.247 nan 8.210 nan 0.000 0.439 15 A N 1.718 124.547 122.820 0.014 0.000 2.492 15 A HA 0.477 4.795 4.320 -0.004 0.000 0.254 15 A C 1.416 179.005 177.584 0.010 0.000 1.091 15 A CA 0.646 52.691 52.037 0.013 0.000 0.768 15 A CB -0.382 18.624 19.000 0.010 0.000 1.028 15 A HN 0.987 nan 8.150 nan 0.000 0.498 16 G N 0.806 109.612 108.800 0.010 0.000 2.213 16 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.226 16 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.226 16 G C 0.273 175.178 174.900 0.007 0.000 0.992 16 G CA 0.015 45.120 45.100 0.008 0.000 0.632 16 G HN 1.156 nan 8.290 nan 0.000 0.511 17 c N 2.823 121.429 118.600 0.010 0.000 2.373 17 c HA 0.604 5.172 4.570 -0.004 0.000 0.354 17 c C 2.078 176.173 174.090 0.009 0.000 1.249 17 c CA 0.348 56.681 56.329 0.008 0.000 1.784 17 c CB 0.464 42.980 42.510 0.009 0.000 2.408 17 c HN 0.780 nan 8.230 nan 0.000 0.542 18 S N 1.693 117.396 115.700 0.005 0.000 2.496 18 S HA 0.203 4.671 4.470 -0.004 0.000 0.224 18 S C 0.552 175.151 174.600 -0.002 0.000 0.996 18 S CA 0.484 58.687 58.200 0.004 0.000 0.927 18 S CB 0.136 63.337 63.200 0.002 0.000 0.774 18 S HN 0.976 nan 8.310 nan 0.000 0.524 19 A N 1.250 124.067 122.820 -0.005 0.000 2.375 19 A HA 0.705 5.023 4.320 -0.004 0.000 0.291 19 A C -0.821 176.755 177.584 -0.014 0.000 1.160 19 A CA -0.589 51.439 52.037 -0.015 0.000 0.747 19 A CB 1.517 20.506 19.000 -0.018 0.000 1.170 19 A HN 0.235 nan 8.150 nan 0.000 0.458 20 V N 2.100 122.002 119.914 -0.019 0.000 2.513 20 V HA 0.580 4.698 4.120 -0.004 0.000 0.299 20 V C 0.166 176.239 176.094 -0.036 0.000 1.035 20 V CA -0.332 61.961 62.300 -0.010 0.000 0.889 20 V CB 2.029 33.863 31.823 0.018 0.000 0.988 20 V HN 0.870 nan 8.190 nan 0.000 0.440 21 T N 5.712 120.250 114.554 -0.027 0.000 2.771 21 T HA 0.489 4.837 4.350 -0.004 0.000 0.281 21 T C -0.555 174.135 174.700 -0.017 0.000 0.982 21 T CA -0.216 61.857 62.100 -0.045 0.000 0.978 21 T CB 1.160 70.004 68.868 -0.039 0.000 0.930 21 T HN 0.402 nan 8.240 nan 0.000 0.447 22 L N 5.138 126.337 121.223 -0.040 0.000 2.272 22 L HA 0.475 4.812 4.340 -0.004 0.000 0.284 22 L C -0.102 176.752 176.870 -0.027 0.000 1.045 22 L CA -0.464 54.392 54.840 0.027 0.000 0.842 22 L CB -0.130 41.951 42.059 0.037 0.000 1.224 22 L HN 0.405 nan 8.230 nan 0.000 0.430 23 N N 2.345 121.085 118.700 0.066 0.000 2.381 23 N HA 0.418 5.156 4.740 -0.004 0.000 0.254 23 N C 0.117 175.657 175.510 0.051 0.000 1.264 23 N CA 0.235 53.303 53.050 0.029 0.000 0.942 23 N CB 0.722 39.249 38.487 0.067 0.000 1.190 23 N HN 0.705 nan 8.380 nan 0.000 0.495 24 G N -0.663 108.106 108.800 -0.052 0.000 2.444 24 G HA2 0.543 4.501 3.960 -0.004 0.000 0.268 24 G HA3 0.543 4.501 3.960 -0.004 0.000 0.268 24 G C -0.834 174.125 174.900 0.098 0.000 1.203 24 G CA -0.152 44.874 45.100 -0.123 0.000 0.835 24 G HN 0.495 nan 8.290 nan 0.000 0.543 25 F N -1.666 118.214 119.950 -0.116 0.000 2.900 25 F HA 0.616 5.140 4.527 -0.004 0.000 0.321 25 F C -0.603 175.123 175.800 -0.124 0.000 1.160 25 F CA -1.398 56.542 58.000 -0.099 0.000 0.890 25 F CB 0.772 39.720 39.000 -0.087 0.000 1.334 25 F HN 0.432 nan 8.300 nan 0.000 0.459 26 T N 1.808 116.432 114.554 0.117 0.000 2.799 26 T HA 0.555 4.903 4.350 -0.004 0.000 0.286 26 T C -0.648 174.093 174.700 0.068 0.000 0.973 26 T CA -0.545 61.545 62.100 -0.017 0.000 1.035 26 T CB 1.525 70.404 68.868 0.020 0.000 0.932 26 T HN 0.576 nan 8.240 nan 0.000 0.469 27 V N 7.425 127.227 119.914 -0.187 0.000 2.405 27 V HA 0.217 4.335 4.120 -0.004 0.000 0.264 27 V C -1.927 174.176 176.094 0.015 0.000 1.048 27 V CA -1.649 60.592 62.300 -0.099 0.000 0.966 27 V CB 0.306 31.869 31.823 -0.434 0.000 1.015 27 V HN 0.713 nan 8.190 nan 0.000 0.477 28 P HA 0.235 nan 4.420 nan 0.000 0.272 28 P C -0.146 177.212 177.300 0.096 0.000 1.240 28 P CA -0.274 62.867 63.100 0.069 0.000 0.791 28 P CB 0.536 32.269 31.700 0.056 0.000 0.978 29 A N 1.534 124.407 122.820 0.087 0.000 2.587 29 A HA 0.346 4.664 4.320 -0.004 0.000 0.235 29 A C 1.510 179.150 177.584 0.092 0.000 1.044 29 A CA 0.984 53.079 52.037 0.097 0.000 0.754 29 A CB -1.649 17.391 19.000 0.066 0.000 0.968 29 A HN 0.917 nan 8.150 nan 0.000 0.509 30 G N 1.732 110.596 108.800 0.106 0.000 2.179 30 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.260 30 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.260 30 G C 0.055 175.011 174.900 0.094 0.000 0.977 30 G CA 0.353 45.504 45.100 0.086 0.000 0.641 30 G HN 0.938 nan 8.290 nan 0.000 0.533 31 N N -0.117 118.658 118.700 0.125 0.000 2.380 31 N HA 0.699 5.437 4.740 -0.004 0.000 0.290 31 N C -0.242 175.382 175.510 0.189 0.000 1.236 31 N CA 0.285 53.413 53.050 0.129 0.000 0.780 31 N CB 2.097 40.653 38.487 0.115 0.000 1.438 31 N HN 0.426 nan 8.380 nan 0.000 0.491 32 T N -1.903 112.757 114.554 0.178 0.000 2.916 32 T HA 0.556 4.904 4.350 -0.004 0.000 0.292 32 T C -0.868 173.972 174.700 0.234 0.000 1.055 32 T CA -0.752 61.489 62.100 0.237 0.000 1.009 32 T CB 1.590 70.557 68.868 0.164 0.000 1.118 32 T HN 0.215 nan 8.240 nan 0.000 0.497 33 L N 2.320 123.737 121.223 0.323 0.000 2.294 33 L HA 0.712 5.050 4.340 -0.004 0.000 0.283 33 L C -1.231 175.712 176.870 0.122 0.000 1.015 33 L CA -0.638 54.394 54.840 0.319 0.000 0.831 33 L CB 0.917 43.309 42.059 0.555 0.000 1.217 33 L HN 0.676 nan 8.230 nan 0.000 0.420 34 V N 6.723 126.663 119.914 0.045 0.000 2.444 34 V HA 0.502 4.620 4.120 -0.004 0.000 0.294 34 V C -0.251 175.817 176.094 -0.044 0.000 1.022 34 V CA -0.520 61.732 62.300 -0.080 0.000 0.850 34 V CB 1.707 33.506 31.823 -0.041 0.000 0.992 34 V HN 0.574 nan 8.190 nan 0.000 0.426 35 L N 4.996 126.152 121.223 -0.112 0.000 2.356 35 L HA 0.622 4.960 4.340 -0.004 0.000 0.277 35 L C -0.276 176.588 176.870 -0.010 0.000 0.996 35 L CA -0.445 54.394 54.840 -0.002 0.000 0.822 35 L CB 1.903 44.019 42.059 0.096 0.000 1.256 35 L HN 0.530 nan 8.230 nan 0.000 0.413 36 N N 3.504 122.215 118.700 0.018 0.000 2.904 36 N HA 0.322 5.060 4.740 -0.004 0.000 0.257 36 N C -2.578 172.957 175.510 0.041 0.000 1.363 36 N CA -1.114 51.949 53.050 0.021 0.000 0.856 36 N CB 1.221 39.713 38.487 0.008 0.000 1.166 36 N HN 0.303 nan 8.380 nan 0.000 0.499 37 P HA 0.170 nan 4.420 nan 0.000 0.274 37 P C -0.172 177.157 177.300 0.049 0.000 1.237 37 P CA -0.201 62.937 63.100 0.064 0.000 0.793 37 P CB 0.859 32.613 31.700 0.089 0.000 0.977 38 D N 0.421 120.844 120.400 0.038 0.000 2.419 38 D HA 0.002 4.639 4.640 -0.004 0.000 0.236 38 D C 0.494 176.815 176.300 0.034 0.000 1.165 38 D CA 0.268 54.286 54.000 0.030 0.000 0.882 38 D CB 0.272 41.086 40.800 0.023 0.000 1.201 38 D HN 0.233 nan 8.370 nan 0.000 0.443 39 K N 0.400 120.818 120.400 0.030 0.000 2.511 39 K HA 0.146 4.464 4.320 -0.004 0.000 0.280 39 K C 1.064 177.681 176.600 0.028 0.000 1.008 39 K CA 0.796 57.102 56.287 0.032 0.000 1.050 39 K CB 0.051 32.566 32.500 0.026 0.000 0.889 39 K HN 0.605 nan 8.250 nan 0.000 0.484 40 G N 1.901 110.720 108.800 0.032 0.000 2.168 40 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.263 40 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.263 40 G C 0.180 175.091 174.900 0.018 0.000 0.977 40 G CA 0.291 45.406 45.100 0.025 0.000 0.659 40 G HN 0.928 nan 8.290 nan 0.000 0.533 41 A N -0.254 122.580 122.820 0.023 0.000 2.386 41 A HA 0.650 4.968 4.320 -0.004 0.000 0.248 41 A C 0.714 178.299 177.584 0.003 0.000 1.082 41 A CA 1.135 53.181 52.037 0.015 0.000 0.789 41 A CB 0.426 19.441 19.000 0.026 0.000 1.025 41 A HN 0.726 nan 8.150 nan 0.000 0.490 42 T N 1.598 116.144 114.554 -0.013 0.000 2.767 42 T HA 0.477 4.825 4.350 -0.004 0.000 0.288 42 T C -0.406 174.257 174.700 -0.062 0.000 0.963 42 T CA -0.185 61.891 62.100 -0.041 0.000 1.019 42 T CB 0.810 69.653 68.868 -0.043 0.000 0.923 42 T HN 0.407 nan 8.240 nan 0.000 0.468 43 V N 4.422 124.267 119.914 -0.115 0.000 2.357 43 V HA 0.430 4.548 4.120 -0.004 0.000 0.284 43 V C 0.221 176.053 176.094 -0.437 0.000 1.018 43 V CA -0.694 61.490 62.300 -0.193 0.000 0.841 43 V CB 1.593 33.378 31.823 -0.063 0.000 0.991 43 V HN 0.939 nan 8.190 nan 0.000 0.437 44 T N 6.301 120.666 114.554 -0.315 0.000 2.779 44 T HA 0.485 4.832 4.350 -0.004 0.000 0.280 44 T C -0.205 174.321 174.700 -0.289 0.000 0.987 44 T CA -0.312 61.605 62.100 -0.305 0.000 0.966 44 T CB 1.341 70.119 68.868 -0.150 0.000 0.933 44 T HN 0.604 nan 8.240 nan 0.000 0.442 45 M N 2.974 122.385 119.600 -0.314 0.000 2.185 45 M HA 0.509 4.986 4.480 -0.004 0.000 0.357 45 M C 0.515 176.681 176.300 -0.222 0.000 1.260 45 M CA -0.153 55.002 55.300 -0.242 0.000 1.124 45 M CB 0.587 33.088 32.600 -0.166 0.000 1.600 45 M HN 0.770 nan 8.290 nan 0.000 0.467 46 A N 3.503 126.087 122.820 -0.392 0.000 2.508 46 A HA 0.611 4.929 4.320 -0.004 0.000 0.250 46 A C 0.311 177.472 177.584 -0.706 0.000 1.208 46 A CA 0.285 52.094 52.037 -0.380 0.000 0.960 46 A CB 0.254 19.159 19.000 -0.157 0.000 1.099 46 A HN 0.877 nan 8.150 nan 0.000 0.542 47 G N -0.858 107.339 108.800 -1.006 0.000 2.600 47 G HA2 0.493 4.450 3.960 -0.004 0.000 0.293 47 G HA3 0.493 4.450 3.960 -0.004 0.000 0.293 47 G C -2.263 172.326 174.900 -0.518 0.000 1.408 47 G CA -0.514 44.186 45.100 -0.667 0.000 0.782 47 G HN -0.068 nan 8.290 nan 0.000 0.482 48 D N -0.043 120.242 120.400 -0.192 0.000 2.210 48 D HA 0.495 5.132 4.640 -0.004 0.000 0.249 48 D C -0.013 176.111 176.300 -0.295 0.000 1.062 48 D CA 0.155 54.057 54.000 -0.164 0.000 0.891 48 D CB 2.070 42.861 40.800 -0.014 0.000 1.186 48 D HN 0.245 nan 8.370 nan 0.000 0.432 49 I N 1.409 121.747 120.570 -0.386 0.000 2.355 49 I HA 0.164 4.331 4.170 -0.004 0.000 0.288 49 I C 0.074 176.088 176.117 -0.172 0.000 0.999 49 I CA -0.357 60.647 61.300 -0.493 0.000 1.163 49 I CB 1.514 39.089 38.000 -0.708 0.000 1.316 49 I HN -0.002 nan 8.210 nan 0.000 0.454 50 T N 6.098 120.530 114.554 -0.203 0.000 2.824 50 T HA 0.514 4.862 4.350 -0.004 0.000 0.280 50 T C -0.570 174.092 174.700 -0.062 0.000 0.995 50 T CA -0.280 61.837 62.100 0.028 0.000 1.009 50 T CB 0.749 69.625 68.868 0.012 0.000 0.955 50 T HN 0.090 nan 8.240 nan 0.000 0.452 51 F N 2.358 122.375 119.950 0.112 0.000 2.361 51 F HA 0.578 5.103 4.527 -0.004 0.000 0.364 51 F C 0.861 176.715 175.800 0.089 0.000 1.117 51 F CA -1.138 56.945 58.000 0.139 0.000 1.071 51 F CB 0.530 39.662 39.000 0.220 0.000 1.188 51 F HN 0.660 nan 8.300 nan 0.000 0.464 52 A N 3.779 126.702 122.820 0.171 0.000 2.492 52 A HA 0.142 4.460 4.320 -0.004 0.000 0.236 52 A C 0.532 178.203 177.584 0.146 0.000 1.078 52 A CA -0.509 51.596 52.037 0.114 0.000 0.773 52 A CB 0.136 19.180 19.000 0.073 0.000 1.023 52 A HN 0.768 nan 8.150 nan 0.000 0.504 53 K N 0.264 120.695 120.400 0.052 0.000 2.484 53 K HA 0.200 4.518 4.320 -0.004 0.000 0.280 53 K C -0.028 176.636 176.600 0.108 0.000 1.013 53 K CA 0.851 57.143 56.287 0.009 0.000 1.029 53 K CB 0.139 32.508 32.500 -0.219 0.000 0.902 53 K HN 0.733 nan 8.250 nan 0.000 0.481 54 T N 1.162 115.865 114.554 0.249 0.000 2.896 54 T HA 0.218 4.566 4.350 -0.004 0.000 0.297 54 T C 0.648 175.506 174.700 0.263 0.000 1.108 54 T CA -0.463 61.773 62.100 0.227 0.000 1.004 54 T CB 1.458 70.475 68.868 0.248 0.000 1.159 54 T HN 0.722 nan 8.240 nan 0.000 0.499 55 T N 1.314 115.960 114.554 0.153 0.000 3.086 55 T HA 0.382 4.730 4.350 -0.004 0.000 0.250 55 T C 0.896 175.598 174.700 0.002 0.000 1.074 55 T CA -0.182 61.959 62.100 0.068 0.000 0.988 55 T CB -0.334 68.527 68.868 -0.012 0.000 0.988 55 T HN 0.419 nan 8.240 nan 0.000 0.530 56 L N 2.204 123.495 121.223 0.112 0.000 2.467 56 L HA 0.303 4.641 4.340 -0.004 0.000 0.270 56 L C 0.277 177.281 176.870 0.224 0.000 1.205 56 L CA -0.562 54.341 54.840 0.105 0.000 0.828 56 L CB 0.229 42.361 42.059 0.123 0.000 1.101 56 L HN 0.170 nan 8.230 nan 0.000 0.479 57 D N 1.039 121.529 120.400 0.150 0.000 2.362 57 D HA 0.213 4.851 4.640 -0.004 0.000 0.242 57 D C 0.363 176.700 176.300 0.062 0.000 1.132 57 D CA 0.099 54.198 54.000 0.164 0.000 0.907 57 D CB 1.108 41.949 40.800 0.068 0.000 1.195 57 D HN 0.621 nan 8.370 nan 0.000 0.429 58 G N 0.673 109.456 108.800 -0.029 0.000 2.651 58 G HA2 0.364 4.322 3.960 -0.004 0.000 0.260 58 G HA3 0.364 4.322 3.960 -0.004 0.000 0.260 58 G C -2.275 172.587 174.900 -0.063 0.000 1.216 58 G CA -0.789 44.288 45.100 -0.040 0.000 0.913 58 G HN 0.318 nan 8.290 nan 0.000 0.535 59 P HA 0.171 nan 4.420 nan 0.000 0.275 59 P C 0.688 178.013 177.300 0.042 0.000 1.227 59 P CA -0.325 62.763 63.100 -0.019 0.000 0.781 59 P CB 1.482 33.146 31.700 -0.059 0.000 0.906 60 L N 1.016 122.296 121.223 0.095 0.000 2.341 60 L HA 0.170 4.508 4.340 -0.004 0.000 0.214 60 L C 0.910 177.972 176.870 0.320 0.000 1.115 60 L CA 0.791 55.761 54.840 0.217 0.000 0.820 60 L CB -0.215 41.981 42.059 0.229 0.000 0.944 60 L HN 0.315 nan 8.230 nan 0.000 0.452 61 F N 0.203 120.126 119.950 -0.045 0.000 2.518 61 F HA 0.477 5.002 4.527 -0.004 0.000 0.323 61 F C -0.630 175.094 175.800 -0.127 0.000 1.129 61 F CA -0.461 57.517 58.000 -0.038 0.000 0.920 61 F CB 1.712 40.573 39.000 -0.232 0.000 1.160 61 F HN -0.361 nan 8.300 nan 0.000 0.440 62 T N 7.725 121.849 114.554 -0.717 0.000 2.881 62 T HA 0.544 4.891 4.350 -0.004 0.000 0.290 62 T C -1.265 172.964 174.700 -0.785 0.000 1.000 62 T CA -0.463 61.286 62.100 -0.585 0.000 0.978 62 T CB 1.461 70.164 68.868 -0.275 0.000 0.997 62 T HN 0.645 nan 8.240 nan 0.000 0.443 63 I N 2.656 122.879 120.570 -0.579 0.000 2.498 63 I HA 0.607 4.775 4.170 -0.004 0.000 0.290 63 I C -1.663 174.388 176.117 -0.110 0.000 1.032 63 I CA -0.534 60.596 61.300 -0.284 0.000 1.073 63 I CB 1.585 39.535 38.000 -0.084 0.000 1.251 63 I HN 0.483 nan 8.210 nan 0.000 0.426 64 D N 5.320 125.700 120.400 -0.033 0.000 2.736 64 D HA 0.732 5.369 4.640 -0.004 0.000 0.243 64 D C -0.782 175.546 176.300 0.045 0.000 1.304 64 D CA -0.040 53.958 54.000 -0.004 0.000 0.934 64 D CB 1.877 42.655 40.800 -0.036 0.000 1.382 64 D HN 0.842 nan 8.370 nan 0.000 0.571 65 G N 1.002 109.851 108.800 0.081 0.000 2.550 65 G HA2 0.488 4.446 3.960 -0.004 0.000 0.293 65 G HA3 0.488 4.446 3.960 -0.004 0.000 0.293 65 G C -1.286 173.669 174.900 0.091 0.000 1.402 65 G CA -0.654 44.495 45.100 0.082 0.000 0.784 65 G HN 0.244 nan 8.290 nan 0.000 0.482 66 T N 0.323 114.920 114.554 0.073 0.000 2.771 66 T HA 0.526 4.874 4.350 -0.004 0.000 0.281 66 T C 1.040 175.782 174.700 0.071 0.000 0.982 66 T CA 1.022 63.163 62.100 0.068 0.000 0.978 66 T CB 1.082 69.978 68.868 0.046 0.000 0.930 66 T HN 2.181 nan 8.240 nan 0.000 0.447 67 G N 3.413 112.263 108.800 0.083 0.000 2.249 67 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.273 67 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.273 67 G C 0.149 175.084 174.900 0.059 0.000 1.036 67 G CA -0.557 44.585 45.100 0.070 0.000 0.824 67 G HN 0.637 nan 8.290 nan 0.000 0.504 68 I N 0.357 120.972 120.570 0.076 0.000 2.588 68 I HA 0.187 4.354 4.170 -0.004 0.000 0.283 68 I C 0.575 176.655 176.117 -0.062 0.000 1.119 68 I CA -0.959 60.356 61.300 0.025 0.000 1.419 68 I CB 1.060 39.105 38.000 0.076 0.000 1.394 68 I HN 0.243 nan 8.210 nan 0.000 0.562 69 N N 6.020 124.682 118.700 -0.062 0.000 2.558 69 N HA 0.233 4.971 4.740 -0.004 0.000 0.242 69 N C -1.354 174.102 175.510 -0.089 0.000 0.979 69 N CA -0.331 52.676 53.050 -0.072 0.000 0.931 69 N CB 0.357 38.826 38.487 -0.030 0.000 1.122 69 N HN 0.338 nan 8.380 nan 0.000 0.508 70 F N 4.436 124.191 119.950 -0.326 0.000 2.385 70 F HA 0.484 5.009 4.527 -0.004 0.000 0.360 70 F C -0.768 175.032 175.800 -0.001 0.000 1.122 70 F CA -0.767 57.101 58.000 -0.220 0.000 1.090 70 F CB 0.911 39.623 39.000 -0.479 0.000 1.150 70 F HN 0.126 nan 8.300 nan 0.000 0.472 71 V N 7.207 126.989 119.914 -0.221 0.000 2.294 71 V HA 0.284 4.401 4.120 -0.004 0.000 0.272 71 V C 0.904 176.967 176.094 -0.051 0.000 1.027 71 V CA -0.007 62.267 62.300 -0.043 0.000 0.823 71 V CB 0.772 32.551 31.823 -0.073 0.000 1.030 71 V HN 1.006 nan 8.190 nan 0.000 0.457 72 G N 3.487 112.458 108.800 0.285 0.000 2.551 72 G HA2 0.195 4.152 3.960 -0.004 0.000 0.216 72 G HA3 0.195 4.152 3.960 -0.004 0.000 0.216 72 G C 1.140 176.210 174.900 0.282 0.000 1.137 72 G CA 0.580 45.929 45.100 0.415 0.000 0.798 72 G HN 1.427 nan 8.290 nan 0.000 0.536 73 A N 0.483 123.405 122.820 0.171 0.000 2.783 73 A HA -0.149 4.168 4.320 -0.004 0.000 0.292 73 A C 1.011 178.544 177.584 -0.085 0.000 1.495 73 A CA 1.368 53.452 52.037 0.078 0.000 0.787 73 A CB -1.848 17.235 19.000 0.139 0.000 1.017 73 A HN 0.741 nan 8.150 nan 0.000 0.516 74 D N -1.976 118.429 120.400 0.008 0.000 3.012 74 D HA -0.177 4.461 4.640 -0.004 0.000 0.222 74 D C 0.231 176.462 176.300 -0.114 0.000 1.167 74 D CA 1.805 55.783 54.000 -0.038 0.000 0.854 74 D CB -1.511 39.235 40.800 -0.091 0.000 1.107 74 D HN 0.922 nan 8.370 nan 0.000 0.421 75 H N -0.513 118.619 119.070 0.103 0.000 2.581 75 H HA 0.522 5.075 4.556 -0.004 0.000 0.369 75 H C 1.128 176.492 175.328 0.060 0.000 1.351 75 H CA 0.137 56.201 56.048 0.028 0.000 1.434 75 H CB 0.906 30.623 29.762 -0.074 0.000 1.558 75 H HN 0.055 nan 8.280 nan 0.000 0.608 76 I N 1.159 121.796 120.570 0.110 0.000 2.509 76 I HA 0.136 4.303 4.170 -0.004 0.000 0.293 76 I C -0.720 175.365 176.117 -0.054 0.000 1.020 76 I CA -0.504 60.863 61.300 0.112 0.000 1.088 76 I CB 1.402 39.481 38.000 0.132 0.000 1.267 76 I HN 0.223 nan 8.210 nan 0.000 0.430 77 F N 3.712 123.738 119.950 0.127 0.000 2.371 77 F HA 0.252 4.776 4.527 -0.004 0.000 0.363 77 F C 0.279 176.302 175.800 0.370 0.000 1.122 77 F CA -0.475 57.616 58.000 0.152 0.000 1.129 77 F CB 0.669 39.554 39.000 -0.192 0.000 1.173 77 F HN 0.338 nan 8.300 nan 0.000 0.489 78 D N 2.737 123.470 120.400 0.555 0.000 2.373 78 D HA 0.233 4.870 4.640 -0.004 0.000 0.227 78 D C 0.942 177.456 176.300 0.358 0.000 1.091 78 D CA -0.282 53.950 54.000 0.386 0.000 0.840 78 D CB 1.682 42.615 40.800 0.223 0.000 1.060 78 D HN 0.683 nan 8.370 nan 0.000 0.502 79 G N 2.962 111.744 108.800 -0.030 0.000 2.985 79 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.209 79 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.209 79 G C 0.754 175.484 174.900 -0.283 0.000 1.165 79 G CA -0.367 44.324 45.100 -0.682 0.000 0.776 79 G HN 0.691 nan 8.290 nan 0.000 0.541 80 N N -0.298 118.331 118.700 -0.119 0.000 2.735 80 N HA -0.165 4.573 4.740 -0.004 0.000 0.248 80 N C 1.599 176.963 175.510 -0.243 0.000 1.083 80 N CA 0.812 53.791 53.050 -0.117 0.000 0.703 80 N CB -1.213 37.263 38.487 -0.020 0.000 1.005 80 N HN 0.423 nan 8.380 nan 0.000 0.550 81 G N 0.055 108.553 108.800 -0.504 0.000 2.432 81 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.219 81 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.219 81 G C 1.515 175.377 174.900 -1.731 0.000 1.135 81 G CA 1.228 45.727 45.100 -1.001 0.000 0.767 81 G HN 0.567 nan 8.290 nan 0.000 0.550 82 A N 0.404 122.339 122.820 -1.475 0.000 2.125 82 A HA 0.182 4.499 4.320 -0.004 0.000 0.219 82 A C 2.232 179.569 177.584 -0.411 0.000 1.156 82 A CA 0.727 52.258 52.037 -0.843 0.000 0.671 82 A CB -0.250 18.555 19.000 -0.324 0.000 0.794 82 A HN 0.387 nan 8.150 nan 0.000 0.459 83 L N -2.322 118.648 121.223 -0.420 0.000 2.465 83 L HA -0.091 4.247 4.340 -0.004 0.000 0.224 83 L C 1.801 178.395 176.870 -0.459 0.000 1.145 83 L CA 0.870 55.461 54.840 -0.414 0.000 0.834 83 L CB -0.366 41.379 42.059 -0.523 0.000 0.944 83 L HN 0.565 nan 8.230 nan 0.000 0.451 84 Y N -3.097 117.036 120.300 -0.278 0.000 2.607 84 Y HA 0.127 4.675 4.550 -0.004 0.000 0.276 84 Y C 0.862 176.768 175.900 0.010 0.000 1.117 84 Y CA -1.084 56.935 58.100 -0.134 0.000 1.273 84 Y CB 0.070 38.440 38.460 -0.150 0.000 1.282 84 Y HN -0.022 nan 8.280 nan 0.000 0.514 85 W N 4.007 125.390 121.300 0.139 0.000 2.295 85 W HA 0.113 4.771 4.660 -0.004 0.000 0.335 85 W C 0.281 176.822 176.519 0.037 0.000 1.351 85 W CA -0.146 57.238 57.345 0.066 0.000 1.273 85 W CB 0.138 29.619 29.460 0.035 0.000 1.214 85 W HN 0.333 nan 8.180 nan 0.000 0.563 86 D N -0.128 120.424 120.400 0.253 0.000 2.602 86 D HA 0.152 4.789 4.640 -0.004 0.000 0.265 86 D C 1.352 177.689 176.300 0.062 0.000 1.454 86 D CA 0.110 54.187 54.000 0.128 0.000 0.795 86 D CB -0.078 40.783 40.800 0.102 0.000 1.140 86 D HN 0.590 nan 8.370 nan 0.000 0.486 87 G N 1.240 110.064 108.800 0.040 0.000 2.205 87 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.261 87 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.261 87 G C 0.974 175.785 174.900 -0.148 0.000 0.980 87 G CA 0.639 45.705 45.100 -0.057 0.000 0.632 87 G HN 0.458 nan 8.290 nan 0.000 0.533 88 K N 0.153 120.516 120.400 -0.062 0.000 2.373 88 K HA 0.442 4.760 4.320 -0.004 0.000 0.200 88 K C 1.814 178.422 176.600 0.013 0.000 1.054 88 K CA 0.438 56.677 56.287 -0.081 0.000 1.065 88 K CB 0.927 33.413 32.500 -0.023 0.000 0.886 88 K HN 1.159 nan 8.250 nan 0.000 0.546 89 G N 1.861 110.715 108.800 0.090 0.000 2.582 89 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.288 89 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.288 89 G C 0.762 175.673 174.900 0.017 0.000 1.247 89 G CA 0.995 46.163 45.100 0.113 0.000 0.972 89 G HN 0.294 nan 8.290 nan 0.000 0.557 90 T N -1.490 113.032 114.554 -0.052 0.000 3.144 90 T HA 0.217 4.565 4.350 -0.004 0.000 0.249 90 T C 1.555 176.238 174.700 -0.028 0.000 1.089 90 T CA 1.040 63.061 62.100 -0.133 0.000 0.989 90 T CB 0.065 68.681 68.868 -0.420 0.000 0.992 90 T HN 0.420 nan 8.240 nan 0.000 0.540 91 N N 1.668 120.384 118.700 0.027 0.000 2.333 91 N HA 0.148 4.886 4.740 -0.004 0.000 0.178 91 N C 0.441 175.969 175.510 0.031 0.000 1.018 91 N CA 0.500 53.572 53.050 0.037 0.000 0.882 91 N CB 0.008 38.527 38.487 0.054 0.000 0.984 91 N HN 0.443 nan 8.380 nan 0.000 0.434 92 N N -1.886 116.831 118.700 0.029 0.000 3.395 92 N HA 0.369 5.107 4.740 -0.004 0.000 0.293 92 N C -0.102 175.433 175.510 0.041 0.000 1.489 92 N CA 0.617 53.687 53.050 0.034 0.000 0.871 92 N CB 0.503 39.002 38.487 0.020 0.000 1.649 92 N HN 0.220 nan 8.380 nan 0.000 0.501 93 G N -0.225 108.602 108.800 0.046 0.000 2.525 93 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.248 93 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.248 93 G C -0.343 174.608 174.900 0.084 0.000 1.238 93 G CA 0.402 45.535 45.100 0.056 0.000 0.926 93 G HN 1.442 nan 8.290 nan 0.000 0.574 94 T N -1.035 113.579 114.554 0.101 0.000 2.932 94 T HA 0.369 4.717 4.350 -0.004 0.000 0.312 94 T C 0.682 175.488 174.700 0.177 0.000 1.071 94 T CA 0.651 62.837 62.100 0.142 0.000 1.128 94 T CB 0.945 69.904 68.868 0.152 0.000 0.984 94 T HN 1.089 nan 8.240 nan 0.000 0.549 95 H N 2.370 121.514 119.070 0.123 0.000 2.964 95 H HA 0.104 4.657 4.556 -0.004 0.000 0.328 95 H C -0.445 174.974 175.328 0.152 0.000 1.030 95 H CA -0.016 56.110 56.048 0.129 0.000 1.445 95 H CB 0.427 30.260 29.762 0.119 0.000 1.449 95 H HN 0.454 nan 8.280 nan 0.000 0.581 96 K N 7.059 127.186 120.400 -0.456 0.000 2.425 96 K HA 0.297 4.615 4.320 -0.004 0.000 0.259 96 K C -2.707 173.557 176.600 -0.561 0.000 0.978 96 K CA -2.318 53.717 56.287 -0.420 0.000 0.883 96 K CB 1.581 33.959 32.500 -0.203 0.000 1.110 96 K HN 0.523 nan 8.250 nan 0.000 0.436 97 P HA 0.015 nan 4.420 nan 0.000 0.262 97 P C -0.875 176.347 177.300 -0.130 0.000 1.199 97 P CA 0.324 63.264 63.100 -0.265 0.000 0.763 97 P CB 0.042 31.635 31.700 -0.179 0.000 0.790 98 H N 2.060 121.036 119.070 -0.157 0.000 3.046 98 H HA 0.602 5.156 4.556 -0.004 0.000 0.361 98 H C -3.019 172.279 175.328 -0.050 0.000 1.235 98 H CA -2.514 53.474 56.048 -0.100 0.000 1.146 98 H CB 0.696 30.389 29.762 -0.115 0.000 1.859 98 H HN 0.111 nan 8.280 nan 0.000 0.548 99 P HA -0.083 nan 4.420 nan 0.000 0.271 99 P C 0.296 177.634 177.300 0.064 0.000 1.244 99 P CA -0.339 62.793 63.100 0.053 0.000 0.793 99 P CB 0.986 32.686 31.700 -0.000 0.000 0.984 100 F N 0.861 120.730 119.950 -0.135 0.000 2.074 100 F HA 0.069 4.594 4.527 -0.004 0.000 0.293 100 F C 0.597 176.268 175.800 -0.215 0.000 1.116 100 F CA 1.169 59.039 58.000 -0.217 0.000 1.212 100 F CB -0.846 38.010 39.000 -0.240 0.000 0.998 100 F HN 0.020 nan 8.300 nan 0.000 0.471 101 L N 0.774 121.812 121.223 -0.308 0.000 2.331 101 L HA 0.383 4.720 4.340 -0.004 0.000 0.275 101 L C -0.682 176.085 176.870 -0.173 0.000 1.022 101 L CA -0.523 54.118 54.840 -0.332 0.000 0.812 101 L CB 1.434 43.198 42.059 -0.492 0.000 1.257 101 L HN -0.048 nan 8.230 nan 0.000 0.435 102 K N 2.919 123.224 120.400 -0.157 0.000 2.426 102 K HA 0.701 5.019 4.320 -0.004 0.000 0.254 102 K C -1.559 174.921 176.600 -0.199 0.000 0.936 102 K CA -0.167 56.027 56.287 -0.154 0.000 0.801 102 K CB 0.958 33.376 32.500 -0.137 0.000 1.139 102 K HN 0.501 nan 8.250 nan 0.000 0.424 103 I N 4.541 124.991 120.570 -0.200 0.000 2.418 103 I HA 0.408 4.576 4.170 -0.004 0.000 0.287 103 I C -0.357 175.645 176.117 -0.192 0.000 1.008 103 I CA -0.766 60.369 61.300 -0.276 0.000 1.104 103 I CB 1.788 39.513 38.000 -0.459 0.000 1.264 103 I HN 0.440 nan 8.210 nan 0.000 0.438 104 K N 3.801 124.119 120.400 -0.137 0.000 2.395 104 K HA 0.831 5.148 4.320 -0.004 0.000 0.247 104 K C 0.224 176.813 176.600 -0.019 0.000 0.973 104 K CA -0.556 55.686 56.287 -0.075 0.000 0.828 104 K CB 2.558 35.021 32.500 -0.063 0.000 1.272 104 K HN 0.800 nan 8.250 nan 0.000 0.439 105 G N 0.887 109.684 108.800 -0.004 0.000 2.754 105 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.241 105 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.241 105 G C -0.746 174.186 174.900 0.053 0.000 1.281 105 G CA -0.062 45.056 45.100 0.031 0.000 0.971 105 G HN 1.024 nan 8.290 nan 0.000 0.569 106 S N -1.095 114.672 115.700 0.111 0.000 2.615 106 S HA 1.005 5.473 4.470 -0.004 0.000 0.269 106 S C 0.304 175.030 174.600 0.211 0.000 1.161 106 S CA 0.715 58.995 58.200 0.134 0.000 0.817 106 S CB 1.515 64.772 63.200 0.095 0.000 1.131 106 S HN 3.037 nan 8.310 nan 0.000 0.467 107 G N 0.014 108.940 108.800 0.210 0.000 2.265 107 G HA2 0.348 4.306 3.960 -0.004 0.000 0.246 107 G HA3 0.348 4.306 3.960 -0.004 0.000 0.246 107 G C -1.164 173.875 174.900 0.231 0.000 1.299 107 G CA -0.144 45.067 45.100 0.186 0.000 1.117 107 G HN 1.399 nan 8.290 nan 0.000 0.485 108 T N 0.509 115.152 114.554 0.148 0.000 2.928 108 T HA 0.622 4.970 4.350 -0.004 0.000 0.296 108 T C -1.724 173.033 174.700 0.094 0.000 1.000 108 T CA -0.184 62.020 62.100 0.174 0.000 0.989 108 T CB 1.406 70.333 68.868 0.099 0.000 1.005 108 T HN 0.531 nan 8.240 nan 0.000 0.442 109 Y N 2.183 122.610 120.300 0.211 0.000 2.328 109 Y HA 0.594 5.142 4.550 -0.004 0.000 0.336 109 Y C 0.372 176.435 175.900 0.272 0.000 0.960 109 Y CA -0.935 57.368 58.100 0.339 0.000 1.134 109 Y CB 1.542 40.180 38.460 0.297 0.000 1.166 109 Y HN 0.379 nan 8.280 nan 0.000 0.464 110 K N 2.780 123.453 120.400 0.455 0.000 2.422 110 K HA 0.438 4.756 4.320 -0.004 0.000 0.251 110 K C -0.794 175.984 176.600 0.297 0.000 0.933 110 K CA -1.214 55.225 56.287 0.254 0.000 0.798 110 K CB 1.715 34.320 32.500 0.175 0.000 1.238 110 K HN 0.331 nan 8.250 nan 0.000 0.428 111 K N 1.775 122.232 120.400 0.095 0.000 3.393 111 K HA -0.183 4.135 4.320 -0.004 0.000 0.272 111 K C -1.051 175.711 176.600 0.271 0.000 1.004 111 K CA 0.934 57.289 56.287 0.113 0.000 0.764 111 K CB -1.741 30.828 32.500 0.115 0.000 1.373 111 K HN 0.667 nan 8.250 nan 0.000 0.458 112 F N -1.648 118.439 119.950 0.228 0.000 2.675 112 F HA 0.708 5.233 4.527 -0.004 0.000 0.324 112 F C -0.160 175.761 175.800 0.203 0.000 1.106 112 F CA -1.406 56.742 58.000 0.246 0.000 0.970 112 F CB 1.476 40.722 39.000 0.410 0.000 1.385 112 F HN -0.003 nan 8.300 nan 0.000 0.489 113 E N 0.991 121.486 120.200 0.492 0.000 2.222 113 E HA 0.604 4.951 4.350 -0.004 0.000 0.267 113 E C -1.986 174.892 176.600 0.463 0.000 0.884 113 E CA -1.015 55.578 56.400 0.322 0.000 0.764 113 E CB 2.432 32.258 29.700 0.210 0.000 1.169 113 E HN 0.652 nan 8.360 nan 0.000 0.413 114 V N 5.287 125.397 119.914 0.326 0.000 2.350 114 V HA 0.274 4.391 4.120 -0.004 0.000 0.276 114 V C -0.420 175.840 176.094 0.278 0.000 1.028 114 V CA -0.663 61.828 62.300 0.318 0.000 0.860 114 V CB 0.985 32.913 31.823 0.175 0.000 0.990 114 V HN 0.568 nan 8.190 nan 0.000 0.453 115 L N 6.173 127.589 121.223 0.322 0.000 2.296 115 L HA 0.621 4.959 4.340 -0.004 0.000 0.286 115 L C 0.289 177.291 176.870 0.219 0.000 1.023 115 L CA 0.181 55.167 54.840 0.244 0.000 0.812 115 L CB 0.918 43.104 42.059 0.211 0.000 1.223 115 L HN 0.698 nan 8.230 nan 0.000 0.421 116 N N 2.116 120.957 118.700 0.236 0.000 2.671 116 N HA -0.192 4.546 4.740 -0.004 0.000 0.261 116 N C -0.399 175.148 175.510 0.063 0.000 1.053 116 N CA 1.172 54.373 53.050 0.252 0.000 0.732 116 N CB -1.253 37.282 38.487 0.079 0.000 0.887 116 N HN 0.846 nan 8.380 nan 0.000 0.546 117 S N -1.160 114.614 115.700 0.123 0.000 2.568 117 S HA 0.273 4.740 4.470 -0.004 0.000 0.282 117 S C -1.109 173.484 174.600 -0.011 0.000 1.338 117 S CA -0.917 57.224 58.200 -0.098 0.000 1.045 117 S CB 1.512 64.770 63.200 0.096 0.000 0.873 117 S HN 0.016 nan 8.310 nan 0.000 0.516 118 P HA 0.029 nan 4.420 nan 0.000 0.215 118 P C 0.646 178.006 177.300 0.099 0.000 1.153 118 P CA 2.087 65.022 63.100 -0.276 0.000 0.853 118 P CB 0.085 31.282 31.700 -0.838 0.000 0.788 119 A N -2.681 120.135 122.820 -0.006 0.000 2.588 119 A HA 0.351 4.668 4.320 -0.004 0.000 0.172 119 A C -0.849 176.713 177.584 -0.037 0.000 1.149 119 A CA -0.276 51.747 52.037 -0.024 0.000 1.987 119 A CB -0.523 18.394 19.000 -0.138 0.000 2.500 119 A HN -0.148 nan 8.150 nan 0.000 0.982 120 Q N 0.477 120.243 119.800 -0.056 0.000 2.330 120 Q HA 0.516 4.854 4.340 -0.004 0.000 0.279 120 Q C 0.816 176.817 176.000 0.002 0.000 1.024 120 Q CA 0.602 56.379 55.803 -0.043 0.000 0.900 120 Q CB 1.086 29.814 28.738 -0.017 0.000 1.221 120 Q HN 0.759 nan 8.270 nan 0.000 0.396 121 A N 3.767 126.561 122.820 -0.043 0.000 1.859 121 A HA 0.207 4.524 4.320 -0.004 0.000 0.212 121 A C 0.314 177.849 177.584 -0.081 0.000 1.238 121 A CA 0.627 52.654 52.037 -0.016 0.000 0.613 121 A CB 0.317 19.264 19.000 -0.089 0.000 0.904 121 A HN 0.689 nan 8.150 nan 0.000 0.457 122 I N 0.333 120.798 120.570 -0.175 0.000 2.410 122 I HA 0.287 4.455 4.170 -0.004 0.000 0.286 122 I C -0.394 175.684 176.117 -0.064 0.000 1.009 122 I CA -0.292 60.917 61.300 -0.151 0.000 1.111 122 I CB 1.974 39.862 38.000 -0.186 0.000 1.262 122 I HN 0.174 nan 8.210 nan 0.000 0.443 123 S N 5.906 121.570 115.700 -0.059 0.000 2.457 123 S HA 0.616 5.084 4.470 -0.004 0.000 0.289 123 S C -0.591 173.979 174.600 -0.049 0.000 1.163 123 S CA -0.450 57.726 58.200 -0.040 0.000 1.078 123 S CB 0.891 64.063 63.200 -0.047 0.000 0.987 123 S HN 0.337 nan 8.310 nan 0.000 0.482 124 V N 4.772 124.669 119.914 -0.029 0.000 2.409 124 V HA 0.899 5.017 4.120 -0.004 0.000 0.291 124 V C 0.682 176.740 176.094 -0.060 0.000 1.020 124 V CA 0.323 62.593 62.300 -0.050 0.000 0.848 124 V CB 0.453 32.264 31.823 -0.021 0.000 0.990 124 V HN 1.317 nan 8.190 nan 0.000 0.430 125 G N 6.148 114.904 108.800 -0.074 0.000 2.440 125 G HA2 0.072 4.030 3.960 -0.004 0.000 0.684 125 G HA3 0.072 4.030 3.960 -0.004 0.000 0.684 125 G C -3.366 171.500 174.900 -0.058 0.000 1.309 125 G CA -0.703 44.359 45.100 -0.064 0.000 0.931 125 G HN 0.612 nan 8.290 nan 0.000 0.612 126 P HA 0.480 nan 4.420 nan 0.000 0.276 126 P C 0.271 177.546 177.300 -0.042 0.000 1.261 126 P CA 0.168 63.243 63.100 -0.043 0.000 0.800 126 P CB 1.018 32.699 31.700 -0.032 0.000 1.066 127 T N -3.093 111.437 114.554 -0.041 0.000 2.940 127 T HA 0.445 4.793 4.350 -0.004 0.000 0.288 127 T C 0.309 174.997 174.700 -0.020 0.000 1.033 127 T CA -0.521 61.558 62.100 -0.035 0.000 1.033 127 T CB 1.155 69.987 68.868 -0.060 0.000 1.079 127 T HN 0.445 nan 8.240 nan 0.000 0.496 128 D N -0.680 119.718 120.400 -0.003 0.000 2.469 128 D HA 0.491 5.129 4.640 -0.004 0.000 0.213 128 D C 0.410 176.719 176.300 0.015 0.000 1.135 128 D CA -0.142 53.861 54.000 0.006 0.000 0.834 128 D CB 0.208 41.016 40.800 0.013 0.000 1.009 128 D HN 0.891 nan 8.370 nan 0.000 0.507 129 A N -0.553 122.278 122.820 0.018 0.000 2.526 129 A HA 0.416 4.734 4.320 -0.004 0.000 0.306 129 A C -1.518 176.092 177.584 0.044 0.000 1.088 129 A CA -0.920 51.143 52.037 0.043 0.000 0.600 129 A CB 0.044 19.081 19.000 0.061 0.000 1.423 129 A HN 0.156 nan 8.150 nan 0.000 0.582 130 H N -0.761 118.322 119.070 0.022 0.000 2.815 130 H HA 0.481 5.035 4.556 -0.004 0.000 0.350 130 H C -0.676 174.678 175.328 0.044 0.000 1.080 130 H CA 0.995 57.056 56.048 0.022 0.000 1.433 130 H CB 0.742 30.514 29.762 0.016 0.000 1.432 130 H HN 0.640 nan 8.280 nan 0.000 0.592 131 L N 4.175 125.362 121.223 -0.060 0.000 2.376 131 L HA 0.386 4.723 4.340 -0.004 0.000 0.275 131 L C -0.996 175.952 176.870 0.130 0.000 0.987 131 L CA -0.125 54.762 54.840 0.078 0.000 0.828 131 L CB 1.870 43.925 42.059 -0.007 0.000 1.249 131 L HN 0.654 nan 8.230 nan 0.000 0.409 132 T N 6.221 120.911 114.554 0.227 0.000 2.792 132 T HA 0.605 4.953 4.350 -0.004 0.000 0.280 132 T C -0.531 174.272 174.700 0.172 0.000 0.990 132 T CA -0.336 61.873 62.100 0.181 0.000 0.960 132 T CB 0.997 69.968 68.868 0.172 0.000 0.939 132 T HN 0.419 nan 8.240 nan 0.000 0.439 133 L N 3.468 124.729 121.223 0.064 0.000 2.305 133 L HA 0.614 4.952 4.340 -0.004 0.000 0.284 133 L C -0.485 176.367 176.870 -0.030 0.000 1.013 133 L CA -0.803 54.064 54.840 0.045 0.000 0.819 133 L CB 1.346 43.381 42.059 -0.041 0.000 1.227 133 L HN 0.538 nan 8.230 nan 0.000 0.417 134 D N 2.532 122.934 120.400 0.003 0.000 2.686 134 D HA 0.419 5.057 4.640 -0.004 0.000 0.249 134 D C 0.578 176.856 176.300 -0.037 0.000 1.260 134 D CA 0.219 54.202 54.000 -0.028 0.000 0.910 134 D CB 2.080 42.885 40.800 0.009 0.000 1.323 134 D HN 0.725 nan 8.370 nan 0.000 0.561 135 G N 3.462 112.226 108.800 -0.061 0.000 2.182 135 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.248 135 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.248 135 G C 0.220 175.070 174.900 -0.082 0.000 1.042 135 G CA 0.175 45.245 45.100 -0.050 0.000 0.775 135 G HN 0.519 nan 8.290 nan 0.000 0.501 136 I N 0.910 121.413 120.570 -0.112 0.000 2.396 136 I HA 0.383 4.550 4.170 -0.004 0.000 0.292 136 I C 0.506 176.609 176.117 -0.023 0.000 0.999 136 I CA -0.358 60.822 61.300 -0.199 0.000 1.310 136 I CB 1.620 39.451 38.000 -0.283 0.000 1.404 136 I HN 0.038 nan 8.210 nan 0.000 0.496 137 T N 5.619 120.155 114.554 -0.029 0.000 2.771 137 T HA 0.360 4.708 4.350 -0.004 0.000 0.281 137 T C -0.224 174.495 174.700 0.031 0.000 0.982 137 T CA -0.421 61.698 62.100 0.031 0.000 0.978 137 T CB 1.500 70.395 68.868 0.045 0.000 0.930 137 T HN 0.186 nan 8.240 nan 0.000 0.447 138 V N 4.077 123.997 119.914 0.009 0.000 2.294 138 V HA 0.262 4.379 4.120 -0.004 0.000 0.272 138 V C -0.019 176.108 176.094 0.055 0.000 1.027 138 V CA -0.736 61.559 62.300 -0.009 0.000 0.823 138 V CB 0.966 32.698 31.823 -0.152 0.000 1.030 138 V HN 0.802 nan 8.190 nan 0.000 0.457 139 D N 3.620 124.084 120.400 0.107 0.000 2.485 139 D HA 0.237 4.875 4.640 -0.004 0.000 0.221 139 D C -0.023 176.388 176.300 0.185 0.000 1.112 139 D CA -0.301 53.784 54.000 0.142 0.000 0.911 139 D CB 1.107 41.993 40.800 0.142 0.000 1.019 139 D HN 0.430 nan 8.370 nan 0.000 0.516 140 D N 2.880 123.376 120.400 0.160 0.000 2.525 140 D HA 0.003 4.641 4.640 -0.004 0.000 0.229 140 D C 1.326 177.683 176.300 0.094 0.000 1.202 140 D CA -0.357 53.735 54.000 0.152 0.000 0.828 140 D CB -0.212 40.614 40.800 0.044 0.000 1.008 140 D HN 0.396 nan 8.370 nan 0.000 0.493 141 F N 2.392 122.362 119.950 0.035 0.000 2.161 141 F HA -0.219 4.305 4.527 -0.004 0.000 0.300 141 F C 2.102 177.909 175.800 0.012 0.000 1.089 141 F CA 1.338 59.344 58.000 0.009 0.000 1.282 141 F CB 0.050 39.069 39.000 0.032 0.000 1.010 141 F HN 0.058 nan 8.300 nan 0.000 0.485 142 A N 0.213 123.080 122.820 0.077 0.000 2.076 142 A HA -0.076 4.241 4.320 -0.004 0.000 0.220 142 A C 2.433 179.960 177.584 -0.094 0.000 1.160 142 A CA 1.425 53.500 52.037 0.063 0.000 0.653 142 A CB -1.805 17.401 19.000 0.343 0.000 0.801 142 A HN 0.503 nan 8.150 nan 0.000 0.455 143 G N -0.621 107.898 108.800 -0.467 0.000 2.559 143 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.216 143 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.216 143 G C 0.890 175.463 174.900 -0.544 0.000 1.126 143 G CA 0.990 45.488 45.100 -1.003 0.000 0.778 143 G HN 0.466 nan 8.290 nan 0.000 0.543 144 D N 0.332 120.449 120.400 -0.471 0.000 2.224 144 D HA -0.004 4.634 4.640 -0.004 0.000 0.205 144 D C 1.299 177.439 176.300 -0.266 0.000 0.965 144 D CA 0.542 54.315 54.000 -0.378 0.000 0.852 144 D CB -0.274 40.218 40.800 -0.513 0.000 0.947 144 D HN 0.086 nan 8.370 nan 0.000 0.494 145 T N 1.209 115.622 114.554 -0.235 0.000 2.829 145 T HA 0.017 4.365 4.350 -0.004 0.000 0.293 145 T C 0.753 175.414 174.700 -0.066 0.000 0.970 145 T CA 0.071 62.101 62.100 -0.116 0.000 1.168 145 T CB 0.706 69.544 68.868 -0.050 0.000 0.911 145 T HN -0.089 nan 8.240 nan 0.000 0.535 146 K N 2.918 123.288 120.400 -0.050 0.000 3.130 146 K HA -0.258 4.060 4.320 -0.004 0.000 0.282 146 K C 0.644 177.218 176.600 -0.043 0.000 1.145 146 K CA 0.945 57.214 56.287 -0.030 0.000 0.831 146 K CB -2.748 29.750 32.500 -0.004 0.000 1.226 146 K HN 1.056 nan 8.250 nan 0.000 0.478 147 N N -1.792 116.863 118.700 -0.075 0.000 2.708 147 N HA -0.250 4.488 4.740 -0.004 0.000 0.249 147 N C 0.664 176.122 175.510 -0.086 0.000 1.097 147 N CA 0.970 53.971 53.050 -0.083 0.000 0.710 147 N CB -1.129 37.328 38.487 -0.051 0.000 1.032 147 N HN 0.533 nan 8.380 nan 0.000 0.551 148 L N -0.926 120.241 121.223 -0.093 0.000 2.209 148 L HA 0.114 4.452 4.340 -0.004 0.000 0.207 148 L C 1.805 178.573 176.870 -0.170 0.000 1.094 148 L CA 0.586 55.404 54.840 -0.036 0.000 0.790 148 L CB -0.223 41.902 42.059 0.111 0.000 0.932 148 L HN 0.338 nan 8.230 nan 0.000 0.447 149 G N -1.265 107.210 108.800 -0.541 0.000 2.441 149 G HA2 0.253 4.211 3.960 -0.004 0.000 0.243 149 G HA3 0.253 4.211 3.960 -0.004 0.000 0.243 149 G C -1.295 173.376 174.900 -0.382 0.000 1.281 149 G CA 0.228 44.720 45.100 -1.014 0.000 0.854 149 G HN 0.263 nan 8.290 nan 0.000 0.560 150 H N -0.227 118.595 119.070 -0.414 0.000 3.094 150 H HA 0.236 4.790 4.556 -0.004 0.000 0.346 150 H C 0.382 175.589 175.328 -0.201 0.000 1.238 150 H CA -0.433 55.473 56.048 -0.236 0.000 1.209 150 H CB 0.869 30.548 29.762 -0.138 0.000 1.911 150 H HN 0.691 nan 8.280 nan 0.000 0.540 151 N N 0.912 119.245 118.700 -0.613 0.000 2.725 151 N HA -0.183 4.554 4.740 -0.004 0.000 0.249 151 N C -0.642 174.706 175.510 -0.269 0.000 1.103 151 N CA 1.068 53.888 53.050 -0.385 0.000 0.707 151 N CB -0.768 37.578 38.487 -0.235 0.000 1.043 151 N HN 0.653 nan 8.380 nan 0.000 0.553 152 T N -2.721 111.659 114.554 -0.290 0.000 3.419 152 T HA 0.193 4.541 4.350 -0.004 0.000 0.228 152 T C -0.118 174.474 174.700 -0.181 0.000 0.939 152 T CA -0.720 61.263 62.100 -0.194 0.000 0.992 152 T CB -0.032 68.708 68.868 -0.212 0.000 1.186 152 T HN 0.021 nan 8.240 nan 0.000 0.612 153 D N 1.446 121.739 120.400 -0.179 0.000 2.506 153 D HA 0.270 4.908 4.640 -0.004 0.000 0.234 153 D C 1.534 177.736 176.300 -0.162 0.000 1.143 153 D CA 0.431 54.337 54.000 -0.156 0.000 0.871 153 D CB 0.564 41.288 40.800 -0.127 0.000 1.190 153 D HN 0.361 nan 8.370 nan 0.000 0.459 154 G N 1.035 109.735 108.800 -0.167 0.000 2.454 154 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.214 154 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.214 154 G C -0.013 174.510 174.900 -0.629 0.000 1.217 154 G CA 0.324 45.209 45.100 -0.358 0.000 0.799 154 G HN 0.417 nan 8.290 nan 0.000 0.538 155 F N 0.833 120.760 119.950 -0.038 0.000 2.536 155 F HA 0.412 4.937 4.527 -0.004 0.000 0.322 155 F C -1.258 174.488 175.800 -0.090 0.000 1.144 155 F CA -1.183 56.787 58.000 -0.050 0.000 0.924 155 F CB 2.315 41.304 39.000 -0.019 0.000 1.181 155 F HN -0.122 nan 8.300 nan 0.000 0.438 156 D N 3.352 123.789 120.400 0.062 0.000 2.349 156 D HA 0.451 5.088 4.640 -0.004 0.000 0.232 156 D C -0.777 175.522 176.300 -0.001 0.000 1.071 156 D CA -0.098 53.901 54.000 -0.001 0.000 0.832 156 D CB 2.536 43.322 40.800 -0.024 0.000 1.086 156 D HN 0.138 nan 8.370 nan 0.000 0.504 157 V N 1.835 121.730 119.914 -0.032 0.000 2.409 157 V HA 0.372 4.490 4.120 -0.004 0.000 0.291 157 V C 0.056 176.114 176.094 -0.060 0.000 1.020 157 V CA -0.516 61.757 62.300 -0.045 0.000 0.848 157 V CB 1.720 33.505 31.823 -0.064 0.000 0.990 157 V HN 0.442 nan 8.190 nan 0.000 0.430 158 S N 3.869 119.537 115.700 -0.054 0.000 2.395 158 S HA 0.843 5.311 4.470 -0.004 0.000 0.207 158 S C -0.191 174.378 174.600 -0.051 0.000 1.454 158 S CA -0.173 57.996 58.200 -0.052 0.000 1.211 158 S CB 1.209 64.383 63.200 -0.043 0.000 1.093 158 S HN 1.168 nan 8.310 nan 0.000 0.472 159 A N 3.017 125.802 122.820 -0.059 0.000 2.583 159 A HA 0.676 4.994 4.320 -0.004 0.000 0.292 159 A C -1.619 175.920 177.584 -0.076 0.000 1.045 159 A CA -1.011 50.987 52.037 -0.065 0.000 0.672 159 A CB 0.932 19.885 19.000 -0.077 0.000 1.283 159 A HN 0.460 nan 8.150 nan 0.000 0.419 160 N N 1.659 120.312 118.700 -0.079 0.000 2.489 160 N HA 0.421 5.159 4.740 -0.004 0.000 0.284 160 N C -0.670 174.749 175.510 -0.151 0.000 1.158 160 N CA -0.215 52.781 53.050 -0.091 0.000 0.965 160 N CB 0.781 39.231 38.487 -0.063 0.000 1.195 160 N HN 0.637 nan 8.380 nan 0.000 0.506 161 N N -0.870 117.721 118.700 -0.182 0.000 2.746 161 N HA -0.142 4.595 4.740 -0.004 0.000 0.250 161 N C -1.273 173.808 175.510 -0.714 0.000 1.055 161 N CA 0.390 53.224 53.050 -0.360 0.000 0.699 161 N CB -1.349 36.988 38.487 -0.250 0.000 0.919 161 N HN 0.204 nan 8.380 nan 0.000 0.548 162 V N 0.422 120.084 119.914 -0.421 0.000 2.513 162 V HA 0.553 4.671 4.120 -0.004 0.000 0.299 162 V C 0.588 176.608 176.094 -0.122 0.000 1.035 162 V CA -0.269 61.851 62.300 -0.300 0.000 0.889 162 V CB 2.351 34.075 31.823 -0.164 0.000 0.988 162 V HN 0.251 nan 8.190 nan 0.000 0.440 163 T N 5.898 120.458 114.554 0.010 0.000 2.812 163 T HA 0.663 5.011 4.350 -0.004 0.000 0.282 163 T C -0.538 174.139 174.700 -0.037 0.000 0.990 163 T CA -0.153 61.986 62.100 0.065 0.000 0.960 163 T CB 1.040 70.016 68.868 0.180 0.000 0.948 163 T HN 0.388 nan 8.240 nan 0.000 0.438 164 I N 4.370 124.876 120.570 -0.106 0.000 2.410 164 I HA 0.415 4.582 4.170 -0.004 0.000 0.286 164 I C -0.195 175.729 176.117 -0.322 0.000 1.009 164 I CA -0.671 60.477 61.300 -0.253 0.000 1.111 164 I CB 1.403 39.183 38.000 -0.366 0.000 1.262 164 I HN 0.610 nan 8.210 nan 0.000 0.443 165 Q N 5.203 124.835 119.800 -0.279 0.000 2.416 165 Q HA 0.495 4.833 4.340 -0.004 0.000 0.281 165 Q C -0.563 175.309 176.000 -0.214 0.000 1.067 165 Q CA -0.947 54.696 55.803 -0.267 0.000 0.809 165 Q CB 1.869 30.509 28.738 -0.164 0.000 1.418 165 Q HN 0.546 nan 8.270 nan 0.000 0.411 166 N N -0.972 117.604 118.700 -0.207 0.000 2.741 166 N HA -0.152 4.585 4.740 -0.004 0.000 0.250 166 N C -0.844 174.601 175.510 -0.109 0.000 1.115 166 N CA 1.016 53.986 53.050 -0.134 0.000 0.724 166 N CB -2.123 36.312 38.487 -0.087 0.000 1.090 166 N HN 0.654 nan 8.380 nan 0.000 0.558 167 C N 0.447 119.665 119.300 -0.136 0.000 2.325 167 C HA 0.742 5.200 4.460 -0.004 0.000 0.370 167 C C 1.106 176.108 174.990 0.020 0.000 1.217 167 C CA -0.646 58.359 59.018 -0.022 0.000 2.254 167 C CB 1.161 28.930 27.740 0.049 0.000 2.282 167 C HN 0.269 nan 8.230 nan 0.000 0.564 168 I N 1.395 122.015 120.570 0.084 0.000 2.499 168 I HA 0.477 4.644 4.170 -0.004 0.000 0.288 168 I C -1.030 175.156 176.117 0.115 0.000 1.048 168 I CA -0.272 61.074 61.300 0.077 0.000 1.062 168 I CB 1.614 39.637 38.000 0.038 0.000 1.238 168 I HN 0.247 nan 8.210 nan 0.000 0.426 169 V N 6.244 126.236 119.914 0.129 0.000 2.483 169 V HA 0.404 4.522 4.120 -0.004 0.000 0.297 169 V C -0.443 175.704 176.094 0.088 0.000 1.027 169 V CA -0.797 61.566 62.300 0.105 0.000 0.855 169 V CB 2.011 33.922 31.823 0.146 0.000 0.995 169 V HN 0.620 nan 8.190 nan 0.000 0.424 170 K N 5.339 125.788 120.400 0.081 0.000 2.507 170 K HA 0.597 4.915 4.320 -0.004 0.000 0.253 170 K C -0.544 176.105 176.600 0.081 0.000 0.969 170 K CA -0.570 55.785 56.287 0.115 0.000 0.908 170 K CB 1.476 34.077 32.500 0.169 0.000 1.127 170 K HN 0.864 nan 8.250 nan 0.000 0.437 171 N N 1.040 119.758 118.700 0.030 0.000 3.526 171 N HA 0.137 4.875 4.740 -0.004 0.000 0.328 171 N C -0.482 174.957 175.510 -0.118 0.000 1.601 171 N CA -0.650 52.359 53.050 -0.068 0.000 0.834 171 N CB 0.651 39.084 38.487 -0.090 0.000 1.983 171 N HN 0.186 nan 8.380 nan 0.000 0.579 172 Q N -0.674 118.994 119.800 -0.221 0.000 2.093 172 Q HA 0.482 4.819 4.340 -0.004 0.000 0.217 172 Q C -1.115 174.562 176.000 -0.538 0.000 0.785 172 Q CA -0.180 55.460 55.803 -0.272 0.000 1.038 172 Q CB 0.971 29.544 28.738 -0.274 0.000 1.190 172 Q HN 0.593 nan 8.270 nan 0.000 0.468 173 D N -0.975 119.103 120.400 -0.538 0.000 3.009 173 D HA 0.107 4.744 4.640 -0.004 0.000 0.318 173 D C -0.995 175.101 176.300 -0.340 0.000 1.273 173 D CA -0.498 53.019 54.000 -0.804 0.000 1.001 173 D CB 1.369 41.803 40.800 -0.609 0.000 1.411 173 D HN -0.171 nan 8.370 nan 0.000 0.577 174 D N 0.881 121.164 120.400 -0.195 0.000 2.525 174 D HA -0.058 4.580 4.640 -0.004 0.000 0.235 174 D C 1.130 177.393 176.300 -0.062 0.000 1.137 174 D CA 0.123 54.083 54.000 -0.066 0.000 0.868 174 D CB 0.956 41.705 40.800 -0.084 0.000 1.180 174 D HN 0.345 nan 8.370 nan 0.000 0.465 175 c N 3.448 122.043 118.600 -0.008 0.000 2.432 175 c HA 0.028 4.595 4.570 -0.004 0.000 0.277 175 c C 1.053 175.179 174.090 0.060 0.000 1.249 175 c CA 0.214 56.576 56.329 0.055 0.000 1.725 175 c CB -0.358 42.230 42.510 0.131 0.000 2.028 175 c HN 0.626 nan 8.230 nan 0.000 0.477 176 I N 0.169 120.660 120.570 -0.131 0.000 2.686 176 I HA 0.612 4.780 4.170 -0.004 0.000 0.295 176 I C -0.956 175.034 176.117 -0.211 0.000 1.114 176 I CA -0.500 60.676 61.300 -0.206 0.000 1.038 176 I CB 1.972 39.573 38.000 -0.665 0.000 1.238 176 I HN 0.209 nan 8.210 nan 0.000 0.420 177 A N 8.229 130.959 122.820 -0.149 0.000 2.311 177 A HA 0.674 4.992 4.320 -0.004 0.000 0.306 177 A C -0.958 176.536 177.584 -0.150 0.000 1.189 177 A CA -0.466 51.476 52.037 -0.158 0.000 0.791 177 A CB 0.628 19.549 19.000 -0.132 0.000 1.172 177 A HN 0.633 nan 8.150 nan 0.000 0.481 178 I N 2.932 123.395 120.570 -0.179 0.000 2.291 178 I HA 0.172 4.339 4.170 -0.004 0.000 0.290 178 I C 0.550 176.581 176.117 -0.143 0.000 1.050 178 I CA -0.106 61.099 61.300 -0.158 0.000 1.245 178 I CB 1.001 38.891 38.000 -0.183 0.000 1.405 178 I HN 0.833 nan 8.210 nan 0.000 0.478 179 N N 3.332 121.964 118.700 -0.113 0.000 2.368 179 N HA 0.064 4.801 4.740 -0.004 0.000 0.178 179 N C -0.497 174.961 175.510 -0.087 0.000 1.076 179 N CA 0.050 53.038 53.050 -0.104 0.000 0.889 179 N CB 0.499 38.934 38.487 -0.087 0.000 1.040 179 N HN 0.542 nan 8.380 nan 0.000 0.463 180 D N -1.270 119.085 120.400 -0.074 0.000 2.706 180 D HA 0.519 5.156 4.640 -0.004 0.000 0.227 180 D C -0.830 175.442 176.300 -0.047 0.000 1.233 180 D CA 0.200 54.170 54.000 -0.050 0.000 0.768 180 D CB 1.483 42.261 40.800 -0.036 0.000 1.490 180 D HN 0.163 nan 8.370 nan 0.000 0.458 181 G N 1.460 110.245 108.800 -0.026 0.000 2.406 181 G HA2 0.253 4.210 3.960 -0.004 0.000 0.680 181 G HA3 0.253 4.210 3.960 -0.004 0.000 0.680 181 G C -1.529 173.346 174.900 -0.041 0.000 1.338 181 G CA -0.717 44.362 45.100 -0.034 0.000 0.941 181 G HN 0.627 nan 8.290 nan 0.000 0.633 182 N N 0.031 118.704 118.700 -0.045 0.000 2.314 182 N HA 0.574 5.311 4.740 -0.004 0.000 0.304 182 N C 0.207 175.681 175.510 -0.060 0.000 1.073 182 N CA 0.361 53.382 53.050 -0.048 0.000 0.822 182 N CB 1.274 39.740 38.487 -0.035 0.000 1.280 182 N HN 1.322 nan 8.380 nan 0.000 0.489 183 N N 1.934 120.598 118.700 -0.060 0.000 2.643 183 N HA -0.161 4.577 4.740 -0.004 0.000 0.267 183 N C -1.900 173.571 175.510 -0.065 0.000 1.158 183 N CA 0.551 53.572 53.050 -0.049 0.000 0.684 183 N CB -1.350 37.124 38.487 -0.021 0.000 0.879 183 N HN 0.568 nan 8.380 nan 0.000 0.553 184 I N 1.426 121.951 120.570 -0.075 0.000 2.466 184 I HA 0.389 4.557 4.170 -0.004 0.000 0.289 184 I C 0.439 176.521 176.117 -0.059 0.000 1.026 184 I CA -0.703 60.550 61.300 -0.079 0.000 1.078 184 I CB 1.936 39.876 38.000 -0.101 0.000 1.249 184 I HN 0.232 nan 8.210 nan 0.000 0.429 185 R N 5.983 126.471 120.500 -0.020 0.000 2.480 185 R HA 0.497 4.834 4.340 -0.004 0.000 0.306 185 R C -1.969 174.358 176.300 0.045 0.000 0.958 185 R CA -0.556 55.542 56.100 -0.003 0.000 0.861 185 R CB 1.529 31.831 30.300 0.002 0.000 1.171 185 R HN 0.525 nan 8.270 nan 0.000 0.445 186 F N 3.877 123.746 119.950 -0.135 0.000 2.430 186 F HA 0.375 4.900 4.527 -0.004 0.000 0.362 186 F C -0.989 174.746 175.800 -0.108 0.000 1.103 186 F CA -0.452 57.463 58.000 -0.142 0.000 1.045 186 F CB 1.195 40.111 39.000 -0.141 0.000 1.276 186 F HN 0.583 nan 8.300 nan 0.000 0.444 187 E N 4.471 124.448 120.200 -0.373 0.000 2.272 187 E HA 0.332 4.679 4.350 -0.004 0.000 0.269 187 E C -0.488 175.917 176.600 -0.325 0.000 0.877 187 E CA -0.580 55.661 56.400 -0.264 0.000 0.755 187 E CB 0.893 30.504 29.700 -0.148 0.000 1.192 187 E HN 0.597 nan 8.360 nan 0.000 0.422 188 N N 2.432 120.988 118.700 -0.239 0.000 2.758 188 N HA -0.168 4.570 4.740 -0.004 0.000 0.248 188 N C -1.398 173.971 175.510 -0.235 0.000 1.076 188 N CA 0.821 53.761 53.050 -0.183 0.000 0.696 188 N CB -1.357 37.050 38.487 -0.133 0.000 0.979 188 N HN 0.545 nan 8.380 nan 0.000 0.550 189 N N 0.742 119.234 118.700 -0.348 0.000 2.477 189 N HA 0.343 5.081 4.740 -0.004 0.000 0.284 189 N C -0.100 175.342 175.510 -0.113 0.000 1.182 189 N CA -0.294 52.566 53.050 -0.316 0.000 0.949 189 N CB 1.017 39.090 38.487 -0.689 0.000 1.204 189 N HN 0.178 nan 8.380 nan 0.000 0.526 190 Q N 0.525 120.310 119.800 -0.025 0.000 2.325 190 Q HA 0.483 4.821 4.340 -0.004 0.000 0.270 190 Q C -1.213 174.842 176.000 0.091 0.000 1.020 190 Q CA -0.515 55.307 55.803 0.031 0.000 0.785 190 Q CB 1.645 30.391 28.738 0.014 0.000 1.259 190 Q HN 0.496 nan 8.270 nan 0.000 0.452 191 c N 2.182 120.853 118.600 0.118 0.000 2.408 191 c HA 0.824 5.392 4.570 -0.004 0.000 0.321 191 c C -0.086 174.066 174.090 0.104 0.000 1.245 191 c CA -0.616 55.798 56.329 0.142 0.000 1.523 191 c CB 0.699 43.321 42.510 0.187 0.000 2.178 191 c HN 0.895 nan 8.230 nan 0.000 0.488 192 S N 1.044 116.802 115.700 0.097 0.000 2.564 192 S HA 0.821 5.289 4.470 -0.004 0.000 0.274 192 S C 0.300 174.959 174.600 0.099 0.000 1.124 192 S CA 0.280 58.535 58.200 0.091 0.000 0.869 192 S CB 1.531 64.778 63.200 0.079 0.000 1.105 192 S HN 2.230 nan 8.310 nan 0.000 0.472 193 G N 0.746 109.604 108.800 0.098 0.000 2.284 193 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.247 193 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.247 193 G C 0.673 175.617 174.900 0.074 0.000 1.012 193 G CA 0.416 45.569 45.100 0.088 0.000 0.618 193 G HN 1.510 nan 8.290 nan 0.000 0.521 194 G N -1.525 107.325 108.800 0.083 0.000 2.945 194 G HA2 0.561 4.518 3.960 -0.004 0.000 0.156 194 G HA3 0.561 4.518 3.960 -0.004 0.000 0.156 194 G C 0.271 175.347 174.900 0.293 0.000 1.375 194 G CA 0.235 45.381 45.100 0.076 0.000 1.039 194 G HN 0.475 nan 8.290 nan 0.000 0.586 195 H N -0.377 118.740 119.070 0.078 0.000 2.592 195 H HA 0.390 4.944 4.556 -0.004 0.000 0.279 195 H C 1.260 176.708 175.328 0.200 0.000 1.089 195 H CA -0.192 55.974 56.048 0.197 0.000 1.150 195 H CB 0.532 30.420 29.762 0.210 0.000 1.575 195 H HN 0.934 nan 8.280 nan 0.000 0.547 196 G N 1.518 110.452 108.800 0.224 0.000 2.627 196 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.214 196 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.214 196 G C -0.656 174.282 174.900 0.063 0.000 1.331 196 G CA -0.689 44.502 45.100 0.152 0.000 0.891 196 G HN 0.178 nan 8.290 nan 0.000 0.539 197 I N 1.482 122.070 120.570 0.030 0.000 2.307 197 I HA 0.477 4.645 4.170 -0.004 0.000 0.289 197 I C 0.324 176.384 176.117 -0.096 0.000 1.021 197 I CA -0.245 61.007 61.300 -0.079 0.000 1.224 197 I CB 1.406 39.395 38.000 -0.017 0.000 1.376 197 I HN 0.407 nan 8.210 nan 0.000 0.470 198 S N 6.688 122.288 115.700 -0.166 0.000 2.532 198 S HA 0.638 5.106 4.470 -0.004 0.000 0.301 198 S C -0.324 174.154 174.600 -0.204 0.000 1.083 198 S CA -0.569 57.530 58.200 -0.168 0.000 1.025 198 S CB 1.928 65.024 63.200 -0.174 0.000 1.056 198 S HN 0.343 nan 8.310 nan 0.000 0.494 199 I N 2.696 123.143 120.570 -0.205 0.000 2.339 199 I HA 0.631 4.799 4.170 -0.004 0.000 0.290 199 I C 0.735 176.711 176.117 -0.234 0.000 0.994 199 I CA 0.179 61.342 61.300 -0.229 0.000 1.191 199 I CB 0.989 38.829 38.000 -0.267 0.000 1.343 199 I HN 0.913 nan 8.210 nan 0.000 0.458 200 G N 4.328 112.999 108.800 -0.215 0.000 2.610 200 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.304 200 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.304 200 G C -0.299 174.430 174.900 -0.285 0.000 1.309 200 G CA -0.364 44.598 45.100 -0.231 0.000 0.906 200 G HN 0.861 nan 8.290 nan 0.000 0.521 201 S N -0.068 115.396 115.700 -0.392 0.000 2.533 201 S HA 0.499 4.967 4.470 -0.004 0.000 0.282 201 S C 0.667 175.140 174.600 -0.211 0.000 1.304 201 S CA -0.607 57.324 58.200 -0.448 0.000 1.063 201 S CB 0.652 63.394 63.200 -0.764 0.000 0.881 201 S HN 0.903 nan 8.310 nan 0.000 0.493 202 I N 3.228 123.718 120.570 -0.132 0.000 2.452 202 I HA 0.345 4.512 4.170 -0.004 0.000 0.287 202 I C 0.915 177.006 176.117 -0.044 0.000 1.079 202 I CA -0.044 61.217 61.300 -0.065 0.000 1.387 202 I CB -0.074 37.931 38.000 0.009 0.000 1.404 202 I HN 0.923 nan 8.210 nan 0.000 0.522 203 A N 5.560 128.346 122.820 -0.057 0.000 2.288 203 A HA 0.615 4.933 4.320 -0.004 0.000 0.328 203 A C 0.318 177.866 177.584 -0.059 0.000 1.123 203 A CA -0.485 51.529 52.037 -0.038 0.000 0.861 203 A CB 0.465 19.446 19.000 -0.031 0.000 1.272 203 A HN 0.650 nan 8.150 nan 0.000 0.490 204 T N 0.672 115.203 114.554 -0.039 0.000 2.933 204 T HA 0.384 4.732 4.350 -0.004 0.000 0.306 204 T C 1.437 176.096 174.700 -0.067 0.000 1.045 204 T CA 1.917 63.989 62.100 -0.046 0.000 1.143 204 T CB 0.203 69.061 68.868 -0.017 0.000 1.003 204 T HN 2.082 nan 8.240 nan 0.000 0.540 205 G N 2.439 111.179 108.800 -0.100 0.000 2.179 205 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.260 205 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.260 205 G C 0.092 174.866 174.900 -0.210 0.000 0.977 205 G CA -0.097 44.955 45.100 -0.080 0.000 0.641 205 G HN 0.578 nan 8.290 nan 0.000 0.533 206 K N 0.565 120.763 120.400 -0.336 0.000 2.138 206 K HA 0.695 5.013 4.320 -0.004 0.000 0.263 206 K C -0.673 175.589 176.600 -0.563 0.000 0.965 206 K CA -0.580 55.532 56.287 -0.293 0.000 0.868 206 K CB 1.303 33.713 32.500 -0.150 0.000 1.083 206 K HN 0.496 nan 8.250 nan 0.000 0.443 207 H N -0.566 118.497 119.070 -0.012 0.000 2.924 207 H HA 0.359 4.913 4.556 -0.004 0.000 0.333 207 H C -0.966 174.341 175.328 -0.035 0.000 0.979 207 H CA -0.644 55.398 56.048 -0.011 0.000 1.326 207 H CB 1.503 31.261 29.762 -0.007 0.000 1.600 207 H HN 0.082 nan 8.280 nan 0.000 0.520 208 V N 3.385 123.320 119.914 0.035 0.000 2.435 208 V HA 0.625 4.742 4.120 -0.004 0.000 0.290 208 V C -0.343 175.729 176.094 -0.037 0.000 1.030 208 V CA -0.448 61.832 62.300 -0.033 0.000 0.881 208 V CB 1.391 33.154 31.823 -0.099 0.000 0.983 208 V HN 0.968 nan 8.190 nan 0.000 0.445 209 S N 2.439 118.108 115.700 -0.052 0.000 2.556 209 S HA 0.572 5.040 4.470 -0.004 0.000 0.271 209 S C -0.509 174.041 174.600 -0.084 0.000 1.135 209 S CA -1.006 57.158 58.200 -0.060 0.000 0.858 209 S CB 1.275 64.459 63.200 -0.026 0.000 1.114 209 S HN 0.825 nan 8.310 nan 0.000 0.468 210 N N -0.639 118.003 118.700 -0.097 0.000 2.681 210 N HA -0.108 4.629 4.740 -0.004 0.000 0.259 210 N C -1.024 174.413 175.510 -0.122 0.000 1.066 210 N CA 0.503 53.493 53.050 -0.099 0.000 0.717 210 N CB -1.146 37.303 38.487 -0.064 0.000 0.885 210 N HN 0.564 nan 8.380 nan 0.000 0.547 211 V N 0.896 120.704 119.914 -0.178 0.000 2.435 211 V HA 0.555 4.673 4.120 -0.004 0.000 0.290 211 V C 0.442 176.385 176.094 -0.250 0.000 1.030 211 V CA -0.688 61.486 62.300 -0.209 0.000 0.881 211 V CB 2.017 33.680 31.823 -0.267 0.000 0.983 211 V HN 0.054 nan 8.190 nan 0.000 0.445 212 V N 6.339 126.136 119.914 -0.195 0.000 2.444 212 V HA 0.502 4.620 4.120 -0.004 0.000 0.294 212 V C -0.304 175.696 176.094 -0.157 0.000 1.022 212 V CA -0.335 61.848 62.300 -0.195 0.000 0.850 212 V CB 1.753 33.504 31.823 -0.120 0.000 0.992 212 V HN 0.689 nan 8.190 nan 0.000 0.426 213 I N 5.341 125.781 120.570 -0.216 0.000 2.405 213 I HA 0.498 4.665 4.170 -0.004 0.000 0.280 213 I C -0.205 175.904 176.117 -0.013 0.000 1.027 213 I CA -0.275 60.986 61.300 -0.065 0.000 1.161 213 I CB 1.059 38.985 38.000 -0.123 0.000 1.300 213 I HN 0.520 nan 8.210 nan 0.000 0.463 214 K N 4.470 124.871 120.400 0.002 0.000 2.482 214 K HA 0.577 4.895 4.320 -0.004 0.000 0.251 214 K C 0.552 177.136 176.600 -0.025 0.000 0.936 214 K CA -0.234 56.043 56.287 -0.016 0.000 0.791 214 K CB 1.877 34.351 32.500 -0.043 0.000 1.213 214 K HN 0.669 nan 8.250 nan 0.000 0.428 215 G N 2.236 111.034 108.800 -0.004 0.000 2.148 215 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.254 215 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.254 215 G C -0.642 174.240 174.900 -0.030 0.000 0.981 215 G CA 0.421 45.508 45.100 -0.022 0.000 0.670 215 G HN 0.690 nan 8.290 nan 0.000 0.528 216 N N 0.081 118.780 118.700 -0.002 0.000 2.508 216 N HA 0.607 5.344 4.740 -0.004 0.000 0.285 216 N C -0.196 175.336 175.510 0.037 0.000 1.144 216 N CA 0.155 53.206 53.050 0.002 0.000 0.978 216 N CB 1.017 39.556 38.487 0.087 0.000 1.180 216 N HN 0.090 nan 8.380 nan 0.000 0.484 217 T N 0.750 115.324 114.554 0.033 0.000 2.797 217 T HA 0.491 4.839 4.350 -0.004 0.000 0.279 217 T C -0.710 174.032 174.700 0.070 0.000 0.991 217 T CA -0.570 61.556 62.100 0.043 0.000 0.979 217 T CB 0.993 69.874 68.868 0.023 0.000 0.943 217 T HN 0.064 nan 8.240 nan 0.000 0.444 218 V N 3.906 123.864 119.914 0.073 0.000 2.487 218 V HA 0.763 4.881 4.120 -0.004 0.000 0.298 218 V C 0.181 176.313 176.094 0.063 0.000 1.028 218 V CA -0.833 61.518 62.300 0.085 0.000 0.860 218 V CB 1.848 33.731 31.823 0.099 0.000 0.991 218 V HN 1.118 nan 8.190 nan 0.000 0.427 219 T N 0.904 115.495 114.554 0.063 0.000 2.896 219 T HA 0.665 5.012 4.350 -0.004 0.000 0.297 219 T C -0.014 174.719 174.700 0.056 0.000 1.108 219 T CA -0.923 61.206 62.100 0.049 0.000 1.004 219 T CB 1.678 70.570 68.868 0.039 0.000 1.159 219 T HN 0.719 nan 8.240 nan 0.000 0.499 220 R N 0.597 121.123 120.500 0.044 0.000 3.188 220 R HA -0.132 4.206 4.340 -0.004 0.000 0.247 220 R C -0.880 175.453 176.300 0.054 0.000 0.918 220 R CA 0.629 56.756 56.100 0.044 0.000 0.629 220 R CB -1.823 28.512 30.300 0.058 0.000 1.087 220 R HN 0.770 nan 8.270 nan 0.000 0.462 221 S N 0.794 116.522 115.700 0.046 0.000 2.599 221 S HA 0.428 4.895 4.470 -0.004 0.000 0.287 221 S C 0.999 175.603 174.600 0.008 0.000 1.105 221 S CA -1.073 57.168 58.200 0.069 0.000 0.899 221 S CB 1.665 64.928 63.200 0.105 0.000 1.100 221 S HN 0.240 nan 8.310 nan 0.000 0.482 222 M N 0.499 120.091 119.600 -0.013 0.000 2.288 222 M HA 0.123 4.600 4.480 -0.004 0.000 0.266 222 M C -0.682 175.340 176.300 -0.463 0.000 1.072 222 M CA 1.584 56.708 55.300 -0.293 0.000 1.132 222 M CB -0.459 31.834 32.600 -0.511 0.000 1.386 222 M HN 0.622 nan 8.290 nan 0.000 0.432 223 Y N -1.857 118.468 120.300 0.042 0.000 2.553 223 Y HA 0.520 5.067 4.550 -0.004 0.000 0.347 223 Y C 1.144 177.075 175.900 0.052 0.000 1.019 223 Y CA -0.846 57.294 58.100 0.067 0.000 1.032 223 Y CB 0.982 39.484 38.460 0.070 0.000 1.284 223 Y HN -0.031 nan 8.280 nan 0.000 0.466 224 G N 0.552 109.470 108.800 0.197 0.000 2.572 224 G HA2 0.281 4.238 3.960 -0.004 0.000 0.214 224 G HA3 0.281 4.238 3.960 -0.004 0.000 0.214 224 G C -0.074 174.874 174.900 0.080 0.000 1.246 224 G CA 0.891 46.054 45.100 0.104 0.000 0.835 224 G HN 0.638 nan 8.290 nan 0.000 0.551 225 V N -2.666 117.259 119.914 0.019 0.000 2.823 225 V HA 0.868 4.986 4.120 -0.004 0.000 0.312 225 V C -1.015 175.045 176.094 -0.057 0.000 1.072 225 V CA -1.366 60.906 62.300 -0.047 0.000 0.937 225 V CB 2.050 33.732 31.823 -0.234 0.000 1.013 225 V HN 0.300 nan 8.190 nan 0.000 0.430 226 R N 3.167 123.621 120.500 -0.077 0.000 2.673 226 R HA 0.735 5.073 4.340 -0.004 0.000 0.281 226 R C -1.503 174.722 176.300 -0.125 0.000 0.991 226 R CA -0.781 55.245 56.100 -0.123 0.000 0.896 226 R CB 2.674 32.829 30.300 -0.242 0.000 1.201 226 R HN 0.822 nan 8.270 nan 0.000 0.457 227 I N 3.398 123.892 120.570 -0.126 0.000 2.411 227 I HA 0.297 4.465 4.170 -0.004 0.000 0.284 227 I C -0.550 175.505 176.117 -0.103 0.000 1.012 227 I CA -0.749 60.408 61.300 -0.238 0.000 1.119 227 I CB 1.574 39.284 38.000 -0.484 0.000 1.261 227 I HN 0.403 nan 8.210 nan 0.000 0.448 228 K N 5.385 125.717 120.400 -0.114 0.000 2.376 228 K HA 0.913 5.230 4.320 -0.004 0.000 0.257 228 K C -1.075 175.543 176.600 0.031 0.000 0.939 228 K CA -0.720 55.548 56.287 -0.031 0.000 0.809 228 K CB 2.717 35.047 32.500 -0.284 0.000 1.121 228 K HN 0.516 nan 8.250 nan 0.000 0.425 229 A N 3.152 126.104 122.820 0.220 0.000 2.355 229 A HA 0.295 4.612 4.320 -0.004 0.000 0.317 229 A C -0.710 176.955 177.584 0.136 0.000 1.094 229 A CA -0.890 51.246 52.037 0.165 0.000 0.764 229 A CB 0.907 20.044 19.000 0.229 0.000 1.230 229 A HN 0.795 nan 8.150 nan 0.000 0.448 230 Q N 1.117 120.982 119.800 0.108 0.000 2.286 230 Q HA 0.016 4.354 4.340 -0.004 0.000 0.290 230 Q C 1.288 177.341 176.000 0.087 0.000 1.049 230 Q CA 0.099 55.996 55.803 0.157 0.000 0.923 230 Q CB 0.819 29.623 28.738 0.110 0.000 1.183 230 Q HN 0.785 nan 8.270 nan 0.000 0.383 231 R N 1.645 122.195 120.500 0.083 0.000 2.117 231 R HA -0.198 4.140 4.340 -0.004 0.000 0.243 231 R C 1.656 177.964 176.300 0.014 0.000 1.143 231 R CA 2.107 58.225 56.100 0.030 0.000 0.968 231 R CB -0.135 30.178 30.300 0.021 0.000 0.863 231 R HN 0.841 nan 8.270 nan 0.000 0.444 232 T N -2.367 112.201 114.554 0.024 0.000 3.129 232 T HA 0.322 4.670 4.350 -0.004 0.000 0.251 232 T C 0.629 175.334 174.700 0.008 0.000 1.117 232 T CA 0.178 62.286 62.100 0.013 0.000 1.034 232 T CB 0.184 69.062 68.868 0.017 0.000 0.968 232 T HN 0.306 nan 8.240 nan 0.000 0.526 233 A N 2.288 125.113 122.820 0.009 0.000 2.462 233 A HA 0.539 4.857 4.320 -0.004 0.000 0.243 233 A C 0.813 178.390 177.584 -0.011 0.000 1.076 233 A CA -0.135 51.900 52.037 -0.003 0.000 0.773 233 A CB -0.029 18.968 19.000 -0.005 0.000 1.010 233 A HN 0.663 nan 8.150 nan 0.000 0.493 234 T N -1.490 113.057 114.554 -0.012 0.000 2.887 234 T HA 0.583 4.931 4.350 -0.004 0.000 0.292 234 T C 0.288 174.984 174.700 -0.007 0.000 1.087 234 T CA 0.081 62.178 62.100 -0.006 0.000 1.009 234 T CB 1.325 70.195 68.868 0.003 0.000 1.203 234 T HN 1.887 nan 8.240 nan 0.000 0.518 235 S N -0.398 115.315 115.700 0.022 0.000 3.559 235 S HA -0.003 4.465 4.470 -0.004 0.000 0.369 235 S C 0.036 174.634 174.600 -0.004 0.000 0.987 235 S CA 0.535 58.775 58.200 0.067 0.000 1.187 235 S CB -1.759 61.484 63.200 0.072 0.000 0.914 235 S HN 1.690 nan 8.310 nan 0.000 0.480 236 A N 0.619 123.407 122.820 -0.053 0.000 2.532 236 A HA 0.965 5.282 4.320 -0.004 0.000 0.290 236 A C -0.095 177.464 177.584 -0.043 0.000 1.143 236 A CA 0.168 52.034 52.037 -0.285 0.000 0.728 236 A CB 1.935 20.830 19.000 -0.176 0.000 1.317 236 A HN 1.761 nan 8.150 nan 0.000 0.414 237 S N -1.285 114.404 115.700 -0.018 0.000 2.578 237 S HA 0.651 5.119 4.470 -0.004 0.000 0.272 237 S C -1.597 173.098 174.600 0.159 0.000 1.145 237 S CA -0.618 57.694 58.200 0.186 0.000 0.835 237 S CB 1.002 64.371 63.200 0.282 0.000 1.104 237 S HN 1.435 nan 8.310 nan 0.000 0.458 238 V N 2.077 122.117 119.914 0.211 0.000 2.531 238 V HA 0.868 4.986 4.120 -0.004 0.000 0.301 238 V C -0.613 175.507 176.094 0.044 0.000 1.034 238 V CA -0.235 62.083 62.300 0.031 0.000 0.865 238 V CB 1.499 33.184 31.823 -0.231 0.000 0.995 238 V HN 1.261 nan 8.190 nan 0.000 0.424 239 S N 2.024 117.717 115.700 -0.012 0.000 2.619 239 S HA 0.776 5.244 4.470 -0.004 0.000 0.280 239 S C 0.012 174.569 174.600 -0.071 0.000 1.150 239 S CA -0.187 58.009 58.200 -0.007 0.000 0.978 239 S CB 1.613 64.838 63.200 0.043 0.000 1.041 239 S HN 2.307 nan 8.310 nan 0.000 0.485 240 G N 1.202 109.939 108.800 -0.105 0.000 2.851 240 G HA2 -0.021 3.936 3.960 -0.004 0.000 0.272 240 G HA3 -0.021 3.936 3.960 -0.004 0.000 0.272 240 G C -0.626 174.148 174.900 -0.210 0.000 1.100 240 G CA -0.331 44.693 45.100 -0.127 0.000 1.197 240 G HN 1.397 nan 8.290 nan 0.000 0.561 241 V N 1.115 120.850 119.914 -0.299 0.000 2.487 241 V HA 0.810 4.927 4.120 -0.004 0.000 0.298 241 V C 0.344 176.135 176.094 -0.506 0.000 1.028 241 V CA -0.395 61.635 62.300 -0.449 0.000 0.860 241 V CB 2.192 33.685 31.823 -0.550 0.000 0.991 241 V HN 0.583 nan 8.190 nan 0.000 0.427 242 T N 4.609 118.839 114.554 -0.540 0.000 2.809 242 T HA 0.581 4.929 4.350 -0.004 0.000 0.284 242 T C -1.065 173.269 174.700 -0.611 0.000 0.992 242 T CA -0.290 61.536 62.100 -0.456 0.000 0.957 242 T CB 0.678 69.399 68.868 -0.246 0.000 0.942 242 T HN 0.403 nan 8.240 nan 0.000 0.439 243 Y N 2.156 122.156 120.300 -0.499 0.000 2.326 243 Y HA 0.544 5.091 4.550 -0.004 0.000 0.337 243 Y C 0.421 176.195 175.900 -0.209 0.000 1.023 243 Y CA -0.823 57.006 58.100 -0.451 0.000 1.143 243 Y CB 1.029 38.935 38.460 -0.924 0.000 1.183 243 Y HN 0.490 nan 8.280 nan 0.000 0.485 244 D N 2.230 122.651 120.400 0.035 0.000 2.855 244 D HA 0.435 5.073 4.640 -0.004 0.000 0.241 244 D C -0.254 176.079 176.300 0.055 0.000 1.277 244 D CA 0.025 54.050 54.000 0.041 0.000 0.918 244 D CB 1.522 42.316 40.800 -0.010 0.000 1.462 244 D HN 0.702 nan 8.370 nan 0.000 0.559 245 A N 3.300 126.161 122.820 0.069 0.000 2.930 245 A HA -0.208 4.110 4.320 -0.004 0.000 0.273 245 A C -0.444 177.171 177.584 0.052 0.000 1.435 245 A CA 0.387 52.454 52.037 0.049 0.000 0.780 245 A CB -2.214 16.800 19.000 0.024 0.000 1.034 245 A HN 0.572 nan 8.150 nan 0.000 0.562 246 N N 0.370 119.118 118.700 0.080 0.000 2.473 246 N HA 0.514 5.252 4.740 -0.004 0.000 0.291 246 N C -0.449 175.096 175.510 0.059 0.000 1.083 246 N CA 0.158 53.255 53.050 0.078 0.000 0.951 246 N CB 1.367 39.925 38.487 0.118 0.000 1.164 246 N HN 0.313 nan 8.380 nan 0.000 0.480 247 T N 2.427 117.009 114.554 0.047 0.000 2.791 247 T HA 0.552 4.900 4.350 -0.004 0.000 0.288 247 T C 0.165 174.887 174.700 0.037 0.000 0.999 247 T CA -0.388 61.733 62.100 0.034 0.000 0.952 247 T CB 0.506 69.389 68.868 0.025 0.000 0.938 247 T HN 0.275 nan 8.240 nan 0.000 0.444 248 I N 2.940 123.528 120.570 0.030 0.000 2.582 248 I HA 0.664 4.832 4.170 -0.004 0.000 0.292 248 I C -0.039 176.091 176.117 0.022 0.000 1.066 248 I CA -0.764 60.556 61.300 0.033 0.000 1.053 248 I CB 2.275 40.295 38.000 0.033 0.000 1.241 248 I HN 0.724 nan 8.210 nan 0.000 0.421 249 S N 2.101 117.815 115.700 0.024 0.000 2.615 249 S HA 0.744 5.212 4.470 -0.004 0.000 0.269 249 S C 0.091 174.701 174.600 0.016 0.000 1.161 249 S CA -0.178 58.032 58.200 0.016 0.000 0.817 249 S CB 1.675 64.884 63.200 0.013 0.000 1.131 249 S HN 1.421 nan 8.310 nan 0.000 0.467 250 G N 0.405 109.209 108.800 0.007 0.000 2.246 250 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.273 250 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.273 250 G C -0.244 174.654 174.900 -0.004 0.000 1.055 250 G CA 0.158 45.260 45.100 0.004 0.000 0.851 250 G HN 0.820 nan 8.290 nan 0.000 0.500 251 I N 0.316 120.879 120.570 -0.013 0.000 2.342 251 I HA 0.502 4.670 4.170 -0.004 0.000 0.291 251 I C 1.409 177.483 176.117 -0.071 0.000 1.010 251 I CA 0.039 61.322 61.300 -0.029 0.000 1.308 251 I CB 0.906 38.902 38.000 -0.007 0.000 1.400 251 I HN 0.197 nan 8.210 nan 0.000 0.488 252 A N 6.637 129.389 122.820 -0.113 0.000 1.984 252 A HA 0.034 4.352 4.320 -0.004 0.000 0.214 252 A C 1.866 179.324 177.584 -0.209 0.000 1.173 252 A CA 0.939 52.890 52.037 -0.144 0.000 0.673 252 A CB 0.173 19.085 19.000 -0.147 0.000 0.830 252 A HN 0.743 nan 8.150 nan 0.000 0.453 253 K N -2.630 117.595 120.400 -0.293 0.000 2.324 253 K HA 0.304 4.621 4.320 -0.004 0.000 0.222 253 K C -0.825 175.528 176.600 -0.410 0.000 1.107 253 K CA 0.341 56.399 56.287 -0.381 0.000 0.873 253 K CB 0.380 32.600 32.500 -0.467 0.000 1.270 253 K HN 0.349 nan 8.250 nan 0.000 0.456 254 Y N -0.395 119.845 120.300 -0.099 0.000 2.421 254 Y HA 0.246 4.793 4.550 -0.004 0.000 0.339 254 Y C 0.956 176.895 175.900 0.065 0.000 0.996 254 Y CA -0.890 57.245 58.100 0.058 0.000 1.046 254 Y CB 2.089 40.670 38.460 0.202 0.000 1.226 254 Y HN 0.215 nan 8.280 nan 0.000 0.445 255 G N 1.588 110.485 108.800 0.161 0.000 2.459 255 G HA2 -0.031 3.927 3.960 -0.004 0.000 0.217 255 G HA3 -0.031 3.927 3.960 -0.004 0.000 0.217 255 G C -0.038 174.905 174.900 0.071 0.000 1.183 255 G CA 0.854 46.004 45.100 0.083 0.000 0.776 255 G HN 0.339 nan 8.290 nan 0.000 0.552 256 V N 0.397 120.357 119.914 0.077 0.000 2.531 256 V HA 0.580 4.697 4.120 -0.004 0.000 0.301 256 V C -1.209 174.947 176.094 0.104 0.000 1.034 256 V CA -0.728 61.582 62.300 0.017 0.000 0.865 256 V CB 1.912 33.650 31.823 -0.143 0.000 0.995 256 V HN 0.237 nan 8.190 nan 0.000 0.424 257 L N 6.687 127.934 121.223 0.039 0.000 2.404 257 L HA 0.674 5.011 4.340 -0.004 0.000 0.272 257 L C -0.932 175.937 176.870 -0.001 0.000 0.980 257 L CA 0.072 54.869 54.840 -0.072 0.000 0.836 257 L CB 1.383 43.250 42.059 -0.320 0.000 1.238 257 L HN 0.585 nan 8.230 nan 0.000 0.408 258 I N 4.185 124.828 120.570 0.122 0.000 2.354 258 I HA 0.537 4.705 4.170 -0.004 0.000 0.286 258 I C -0.323 175.965 176.117 0.286 0.000 1.007 258 I CA -0.287 61.169 61.300 0.260 0.000 1.167 258 I CB 1.634 39.905 38.000 0.451 0.000 1.320 258 I HN 0.656 nan 8.210 nan 0.000 0.458 259 S N 4.780 120.669 115.700 0.315 0.000 2.546 259 S HA 0.350 4.818 4.470 -0.004 0.000 0.272 259 S C -0.419 174.305 174.600 0.206 0.000 1.140 259 S CA -0.519 57.798 58.200 0.195 0.000 0.920 259 S CB 1.780 65.025 63.200 0.075 0.000 1.083 259 S HN 0.664 nan 8.310 nan 0.000 0.476 260 Q N 2.154 121.979 119.800 0.041 0.000 2.189 260 Q HA 0.314 4.652 4.340 -0.004 0.000 0.221 260 Q C 0.280 176.286 176.000 0.011 0.000 0.848 260 Q CA -0.143 55.632 55.803 -0.047 0.000 1.007 260 Q CB 0.653 29.239 28.738 -0.253 0.000 1.116 260 Q HN 0.569 nan 8.270 nan 0.000 0.481 261 S N -0.370 115.364 115.700 0.057 0.000 2.554 261 S HA 0.080 4.548 4.470 -0.004 0.000 0.226 261 S C -0.257 174.385 174.600 0.070 0.000 0.980 261 S CA -0.472 57.754 58.200 0.044 0.000 0.939 261 S CB 0.088 63.301 63.200 0.021 0.000 0.832 261 S HN 0.417 nan 8.310 nan 0.000 0.486 262 Y N 4.783 125.082 120.300 -0.002 0.000 2.721 262 Y HA 0.085 4.633 4.550 -0.004 0.000 0.329 262 Y C -1.751 174.151 175.900 0.003 0.000 1.211 262 Y CA -1.381 56.718 58.100 -0.002 0.000 1.512 262 Y CB 0.804 39.264 38.460 -0.001 0.000 1.249 262 Y HN 0.097 nan 8.280 nan 0.000 0.549 263 P HA 0.011 nan 4.420 nan 0.000 0.255 263 P C -0.697 176.359 177.300 -0.406 0.000 1.248 263 P CA 0.485 63.059 63.100 -0.878 0.000 0.807 263 P CB 0.368 31.707 31.700 -0.602 0.000 1.150 264 D N 0.645 120.942 120.400 -0.170 0.000 2.304 264 D HA 0.032 4.670 4.640 -0.004 0.000 0.247 264 D C 0.865 177.153 176.300 -0.020 0.000 1.089 264 D CA -0.123 53.837 54.000 -0.067 0.000 0.910 264 D CB 1.191 41.972 40.800 -0.031 0.000 1.199 264 D HN -0.086 nan 8.370 nan 0.000 0.426 265 D N -0.137 120.273 120.400 0.017 0.000 2.117 265 D HA -0.063 4.575 4.640 -0.004 0.000 0.198 265 D C 0.986 177.289 176.300 0.005 0.000 0.982 265 D CA 1.162 55.166 54.000 0.006 0.000 0.828 265 D CB 0.281 41.124 40.800 0.073 0.000 0.967 265 D HN 0.343 nan 8.370 nan 0.000 0.464 266 V N -5.019 114.914 119.914 0.031 0.000 3.181 266 V HA 0.862 4.980 4.120 -0.004 0.000 0.308 266 V C -0.244 175.863 176.094 0.021 0.000 1.214 266 V CA -0.419 61.899 62.300 0.030 0.000 1.053 266 V CB 1.676 33.528 31.823 0.049 0.000 1.069 266 V HN 0.339 nan 8.190 nan 0.000 0.441 267 G N 1.516 110.325 108.800 0.014 0.000 3.225 267 G HA2 0.145 4.103 3.960 -0.004 0.000 0.686 267 G HA3 0.145 4.103 3.960 -0.004 0.000 0.686 267 G C -0.113 174.786 174.900 -0.001 0.000 1.105 267 G CA 0.406 45.511 45.100 0.007 0.000 0.831 267 G HN 2.652 nan 8.290 nan 0.000 0.578 268 N N 0.466 119.163 118.700 -0.005 0.000 2.699 268 N HA -0.142 4.595 4.740 -0.004 0.000 0.256 268 N C -1.144 174.358 175.510 -0.015 0.000 0.993 268 N CA 1.105 54.149 53.050 -0.010 0.000 0.759 268 N CB -0.166 38.316 38.487 -0.008 0.000 0.906 268 N HN 0.662 nan 8.380 nan 0.000 0.541 269 P HA 0.161 nan 4.420 nan 0.000 0.269 269 P C 0.824 178.098 177.300 -0.044 0.000 1.215 269 P CA 0.082 63.163 63.100 -0.031 0.000 0.780 269 P CB 0.573 32.248 31.700 -0.041 0.000 0.898 270 G N 0.563 109.332 108.800 -0.050 0.000 2.606 270 G HA2 0.336 4.294 3.960 -0.004 0.000 0.252 270 G HA3 0.336 4.294 3.960 -0.004 0.000 0.252 270 G C 0.821 175.670 174.900 -0.086 0.000 1.206 270 G CA -0.107 44.960 45.100 -0.055 0.000 0.861 270 G HN 0.582 nan 8.290 nan 0.000 0.561 271 T N -2.836 111.679 114.554 -0.066 0.000 3.040 271 T HA 0.255 4.603 4.350 -0.004 0.000 0.266 271 T C 1.601 176.267 174.700 -0.056 0.000 1.005 271 T CA 0.717 62.775 62.100 -0.069 0.000 0.906 271 T CB 0.794 69.635 68.868 -0.046 0.000 1.082 271 T HN 0.648 nan 8.240 nan 0.000 0.531 272 G N 0.622 109.393 108.800 -0.048 0.000 3.088 272 G HA2 0.530 4.487 3.960 -0.004 0.000 0.217 272 G HA3 0.530 4.487 3.960 -0.004 0.000 0.217 272 G C 0.601 175.488 174.900 -0.021 0.000 1.159 272 G CA 0.052 45.138 45.100 -0.024 0.000 0.760 272 G HN 0.709 nan 8.290 nan 0.000 0.550 273 A N 1.520 124.309 122.820 -0.052 0.000 3.248 273 A HA 0.640 4.957 4.320 -0.004 0.000 0.315 273 A C -2.591 174.971 177.584 -0.037 0.000 0.974 273 A CA -1.159 50.869 52.037 -0.016 0.000 0.939 273 A CB 0.813 19.816 19.000 0.004 0.000 1.061 273 A HN 0.106 nan 8.150 nan 0.000 0.481 274 P HA 0.133 nan 4.420 nan 0.000 0.264 274 P C -0.870 176.602 177.300 0.285 0.000 1.183 274 P CA 0.544 63.671 63.100 0.044 0.000 0.763 274 P CB 0.333 32.085 31.700 0.087 0.000 0.807 275 F N 1.321 121.368 119.950 0.161 0.000 2.436 275 F HA 0.432 4.957 4.527 -0.003 0.000 0.340 275 F C 1.039 177.034 175.800 0.325 0.000 1.113 275 F CA -1.051 57.075 58.000 0.211 0.000 1.022 275 F CB 1.134 40.310 39.000 0.293 0.000 1.128 275 F HN 0.262 nan 8.300 nan 0.000 0.466 276 S N 0.584 116.526 115.700 0.403 0.000 2.564 276 S HA 0.575 5.043 4.470 -0.004 0.000 0.274 276 S C -1.349 173.331 174.600 0.134 0.000 1.124 276 S CA -1.039 57.395 58.200 0.391 0.000 0.869 276 S CB 2.147 65.505 63.200 0.262 0.000 1.105 276 S HN 0.562 nan 8.310 nan 0.000 0.472 277 D N -0.083 120.418 120.400 0.169 0.000 2.812 277 D HA -0.096 4.542 4.640 -0.004 0.000 0.237 277 D C -0.862 175.240 176.300 -0.330 0.000 1.162 277 D CA 0.647 54.623 54.000 -0.040 0.000 0.740 277 D CB -1.475 39.338 40.800 0.022 0.000 1.000 277 D HN 0.530 nan 8.370 nan 0.000 0.416 278 V N 1.272 120.686 119.914 -0.833 0.000 2.347 278 V HA 0.430 4.548 4.120 -0.004 0.000 0.280 278 V C 0.417 176.399 176.094 -0.187 0.000 1.021 278 V CA -0.674 61.205 62.300 -0.702 0.000 0.847 278 V CB 1.854 33.013 31.823 -1.106 0.000 0.990 278 V HN 0.165 nan 8.190 nan 0.000 0.444 279 N N 3.155 121.776 118.700 -0.133 0.000 2.265 279 N HA 0.646 5.384 4.740 -0.004 0.000 0.300 279 N C -1.260 174.146 175.510 -0.174 0.000 1.148 279 N CA -0.527 52.576 53.050 0.088 0.000 0.772 279 N CB 2.043 40.567 38.487 0.061 0.000 1.434 279 N HN 0.426 nan 8.380 nan 0.000 0.481 280 F N 0.554 120.493 119.950 -0.019 0.000 2.359 280 F HA 0.398 4.922 4.527 -0.004 0.000 0.369 280 F C 0.575 176.405 175.800 0.050 0.000 1.084 280 F CA -0.492 57.473 58.000 -0.058 0.000 1.096 280 F CB 0.883 39.736 39.000 -0.245 0.000 1.335 280 F HN 0.319 nan 8.300 nan 0.000 0.457 281 T N -1.106 113.540 114.554 0.154 0.000 2.838 281 T HA 0.895 5.242 4.350 -0.004 0.000 0.292 281 T C 0.323 175.071 174.700 0.079 0.000 1.113 281 T CA -0.342 61.832 62.100 0.123 0.000 1.008 281 T CB 1.583 70.508 68.868 0.096 0.000 1.259 281 T HN 1.046 nan 8.240 nan 0.000 0.520 282 G N 0.290 109.129 108.800 0.066 0.000 2.527 282 G HA2 0.186 4.143 3.960 -0.004 0.000 0.262 282 G HA3 0.186 4.143 3.960 -0.004 0.000 0.262 282 G C 0.386 175.317 174.900 0.052 0.000 1.153 282 G CA 0.200 45.327 45.100 0.045 0.000 0.954 282 G HN 1.744 nan 8.290 nan 0.000 0.552 283 G N 0.469 109.295 108.800 0.044 0.000 2.527 283 G HA2 0.644 4.601 3.960 -0.004 0.000 0.248 283 G HA3 0.644 4.601 3.960 -0.004 0.000 0.248 283 G C 0.669 175.608 174.900 0.064 0.000 1.231 283 G CA 0.972 46.099 45.100 0.045 0.000 0.838 283 G HN 2.055 nan 8.290 nan 0.000 0.570 284 A N 1.232 124.087 122.820 0.058 0.000 2.567 284 A HA 0.444 4.761 4.320 -0.004 0.000 0.240 284 A C 0.805 178.431 177.584 0.071 0.000 1.053 284 A CA 0.393 52.468 52.037 0.064 0.000 0.755 284 A CB 0.005 19.032 19.000 0.046 0.000 0.978 284 A HN 0.599 nan 8.150 nan 0.000 0.507 285 T N 2.806 117.414 114.554 0.089 0.000 2.753 285 T HA 0.505 4.852 4.350 -0.004 0.000 0.297 285 T C 0.295 175.004 174.700 0.015 0.000 0.981 285 T CA 0.172 62.321 62.100 0.083 0.000 0.956 285 T CB 0.393 69.375 68.868 0.191 0.000 0.936 285 T HN 0.878 nan 8.240 nan 0.000 0.463 286 T N 2.152 116.715 114.554 0.015 0.000 2.779 286 T HA 0.764 5.111 4.350 -0.004 0.000 0.280 286 T C -0.336 174.361 174.700 -0.005 0.000 0.987 286 T CA -0.827 61.274 62.100 0.001 0.000 0.966 286 T CB 0.484 69.359 68.868 0.012 0.000 0.933 286 T HN 0.445 nan 8.240 nan 0.000 0.442 287 I N 2.569 123.128 120.570 -0.019 0.000 2.466 287 I HA 0.426 4.594 4.170 -0.004 0.000 0.289 287 I C -0.274 175.839 176.117 -0.006 0.000 1.026 287 I CA -1.008 60.281 61.300 -0.017 0.000 1.078 287 I CB 2.269 40.240 38.000 -0.047 0.000 1.249 287 I HN 0.517 nan 8.210 nan 0.000 0.429 288 K N 5.794 126.195 120.400 0.001 0.000 2.274 288 K HA 0.650 4.968 4.320 -0.004 0.000 0.262 288 K C -0.684 175.914 176.600 -0.003 0.000 0.961 288 K CA -0.685 55.603 56.287 0.001 0.000 0.833 288 K CB 2.758 35.259 32.500 0.002 0.000 1.102 288 K HN 0.486 nan 8.250 nan 0.000 0.436 289 V N -0.210 119.699 119.914 -0.008 0.000 2.881 289 V HA 0.486 4.604 4.120 -0.004 0.000 0.316 289 V C -0.212 175.866 176.094 -0.027 0.000 1.070 289 V CA -1.097 61.192 62.300 -0.020 0.000 0.976 289 V CB 1.623 33.431 31.823 -0.025 0.000 1.038 289 V HN 0.579 nan 8.190 nan 0.000 0.446 290 N N 2.029 120.705 118.700 -0.040 0.000 2.354 290 N HA 0.225 4.963 4.740 -0.004 0.000 0.246 290 N C 0.995 176.478 175.510 -0.046 0.000 1.285 290 N CA 0.338 53.364 53.050 -0.040 0.000 0.925 290 N CB -0.099 38.359 38.487 -0.049 0.000 1.174 290 N HN 0.856 nan 8.380 nan 0.000 0.478 291 N N 0.114 118.791 118.700 -0.039 0.000 2.149 291 N HA -0.154 4.583 4.740 -0.004 0.000 0.188 291 N C 0.821 176.301 175.510 -0.049 0.000 1.019 291 N CA 1.133 54.161 53.050 -0.037 0.000 0.857 291 N CB 0.027 38.497 38.487 -0.029 0.000 0.997 291 N HN 0.552 nan 8.380 nan 0.000 0.426 292 A N 0.309 123.091 122.820 -0.063 0.000 2.275 292 A HA 0.477 4.794 4.320 -0.004 0.000 0.212 292 A C 0.792 178.306 177.584 -0.117 0.000 1.201 292 A CA -0.206 51.784 52.037 -0.078 0.000 0.843 292 A CB 0.115 19.071 19.000 -0.074 0.000 0.873 292 A HN 0.274 nan 8.150 nan 0.000 0.492 293 A N -0.420 122.326 122.820 -0.124 0.000 2.287 293 A HA 0.577 4.895 4.320 -0.004 0.000 0.273 293 A C 0.344 177.821 177.584 -0.178 0.000 1.091 293 A CA 0.027 51.956 52.037 -0.181 0.000 0.817 293 A CB 0.080 18.995 19.000 -0.141 0.000 1.069 293 A HN 0.196 nan 8.150 nan 0.000 0.492 294 T N 0.891 115.277 114.554 -0.281 0.000 2.867 294 T HA 0.348 4.695 4.350 -0.004 0.000 0.282 294 T C 1.333 176.011 174.700 -0.037 0.000 1.000 294 T CA -0.454 61.538 62.100 -0.181 0.000 1.042 294 T CB 1.286 69.945 68.868 -0.348 0.000 0.973 294 T HN 0.667 nan 8.240 nan 0.000 0.465 295 R N 1.460 121.983 120.500 0.039 0.000 2.078 295 R HA 0.141 4.479 4.340 -0.004 0.000 0.224 295 R C 0.083 176.457 176.300 0.124 0.000 1.149 295 R CA 0.859 57.005 56.100 0.076 0.000 0.916 295 R CB -0.021 30.335 30.300 0.094 0.000 0.821 295 R HN 0.334 nan 8.270 nan 0.000 0.434 296 V N 0.865 120.877 119.914 0.163 0.000 2.623 296 V HA 0.263 4.380 4.120 -0.004 0.000 0.304 296 V C -0.744 175.486 176.094 0.227 0.000 1.054 296 V CA -0.615 61.780 62.300 0.158 0.000 0.882 296 V CB 2.109 33.953 31.823 0.035 0.000 1.002 296 V HN 0.248 nan 8.190 nan 0.000 0.424 297 T N 3.996 118.696 114.554 0.244 0.000 2.848 297 T HA 0.644 4.992 4.350 -0.004 0.000 0.285 297 T C -0.761 174.034 174.700 0.158 0.000 0.995 297 T CA -0.416 61.799 62.100 0.192 0.000 0.970 297 T CB 1.840 70.834 68.868 0.209 0.000 0.976 297 T HN 0.344 nan 8.240 nan 0.000 0.441 298 V N 3.235 123.242 119.914 0.156 0.000 2.444 298 V HA 0.539 4.657 4.120 -0.004 0.000 0.294 298 V C -0.295 175.859 176.094 0.100 0.000 1.022 298 V CA -0.709 61.697 62.300 0.178 0.000 0.850 298 V CB 1.555 33.485 31.823 0.178 0.000 0.992 298 V HN 0.862 nan 8.190 nan 0.000 0.426 299 E N 3.662 123.923 120.200 0.100 0.000 2.593 299 E HA 0.435 4.783 4.350 -0.004 0.000 0.232 299 E C -1.205 175.409 176.600 0.023 0.000 1.026 299 E CA -0.120 56.307 56.400 0.046 0.000 0.772 299 E CB 0.808 30.529 29.700 0.035 0.000 1.310 299 E HN 0.689 nan 8.360 nan 0.000 0.413 300 C N 2.694 121.986 119.300 -0.013 0.000 2.319 300 C HA 0.630 5.088 4.460 -0.004 0.000 0.335 300 C C 1.624 176.560 174.990 -0.090 0.000 1.274 300 C CA -0.289 58.686 59.018 -0.073 0.000 1.806 300 C CB 0.850 28.541 27.740 -0.081 0.000 2.329 300 C HN 0.956 nan 8.230 nan 0.000 0.524 301 G N 1.691 110.420 108.800 -0.118 0.000 2.539 301 G HA2 0.014 3.972 3.960 -0.004 0.000 0.215 301 G HA3 0.014 3.972 3.960 -0.004 0.000 0.215 301 G C 0.350 175.189 174.900 -0.102 0.000 1.141 301 G CA 0.505 45.546 45.100 -0.098 0.000 0.806 301 G HN 0.662 nan 8.290 nan 0.000 0.533 302 N N -0.691 117.928 118.700 -0.136 0.000 2.747 302 N HA 0.288 5.025 4.740 -0.004 0.000 0.262 302 N C -1.787 173.674 175.510 -0.081 0.000 1.261 302 N CA -0.464 52.528 53.050 -0.097 0.000 0.809 302 N CB 0.538 38.976 38.487 -0.081 0.000 1.450 302 N HN -0.066 nan 8.380 nan 0.000 0.560 303 C N 1.025 120.300 119.300 -0.041 0.000 2.698 303 C HA 0.859 5.316 4.460 -0.004 0.000 0.309 303 C C -0.280 174.718 174.990 0.013 0.000 1.186 303 C CA -0.407 58.649 59.018 0.063 0.000 1.474 303 C CB 1.485 29.229 27.740 0.006 0.000 2.020 303 C HN 0.690 nan 8.230 nan 0.000 0.474 304 S N 0.299 116.092 115.700 0.156 0.000 2.588 304 S HA 0.976 5.443 4.470 -0.004 0.000 0.275 304 S C -0.203 174.552 174.600 0.259 0.000 1.130 304 S CA 0.368 58.632 58.200 0.106 0.000 0.855 304 S CB 1.957 65.226 63.200 0.115 0.000 1.116 304 S HN 1.855 nan 8.310 nan 0.000 0.472 305 G N 2.007 110.890 108.800 0.138 0.000 2.541 305 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.686 305 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.686 305 G C -1.722 173.292 174.900 0.189 0.000 1.286 305 G CA -1.084 44.157 45.100 0.236 0.000 0.894 305 G HN 0.590 nan 8.290 nan 0.000 0.575 306 N N 0.538 119.386 118.700 0.248 0.000 2.558 306 N HA 0.277 5.015 4.740 -0.004 0.000 0.233 306 N C -0.757 174.987 175.510 0.389 0.000 1.038 306 N CA -0.153 53.023 53.050 0.211 0.000 0.934 306 N CB 0.490 39.061 38.487 0.141 0.000 1.175 306 N HN 0.414 nan 8.380 nan 0.000 0.512 307 W N 1.551 122.874 121.300 0.038 0.000 2.481 307 W HA 0.199 4.858 4.660 -0.001 0.000 0.320 307 W C 0.903 177.520 176.519 0.164 0.000 1.209 307 W CA -0.914 56.496 57.345 0.108 0.000 1.400 307 W CB -0.421 29.000 29.460 -0.065 0.000 1.361 307 W HN 0.247 nan 8.180 nan 0.000 0.456 308 N N 2.865 121.863 118.700 0.497 0.000 2.469 308 N HA 0.030 4.768 4.740 -0.004 0.000 0.239 308 N C -0.463 175.466 175.510 0.699 0.000 1.053 308 N CA -0.270 53.046 53.050 0.444 0.000 0.937 308 N CB 0.358 39.016 38.487 0.286 0.000 1.163 308 N HN 0.340 nan 8.380 nan 0.000 0.509 309 W N 2.359 123.849 121.300 0.317 0.000 3.015 309 W HA 0.321 4.980 4.660 -0.002 0.000 0.429 309 W C 1.496 178.178 176.519 0.272 0.000 0.976 309 W CA -0.635 56.928 57.345 0.364 0.000 2.086 309 W CB -0.744 28.929 29.460 0.354 0.000 1.125 309 W HN 0.462 nan 8.180 nan 0.000 0.721 310 S N 0.315 116.253 115.700 0.398 0.000 2.400 310 S HA -0.176 4.292 4.470 -0.004 0.000 0.232 310 S C 1.734 176.458 174.600 0.206 0.000 1.025 310 S CA 1.254 59.608 58.200 0.256 0.000 0.993 310 S CB 0.064 63.378 63.200 0.189 0.000 0.808 310 S HN 0.270 nan 8.310 nan 0.000 0.478 311 Q N 0.217 120.146 119.800 0.215 0.000 2.320 311 Q HA 0.280 4.617 4.340 -0.004 0.000 0.201 311 Q C -0.191 175.878 176.000 0.115 0.000 0.910 311 Q CA -0.070 55.825 55.803 0.153 0.000 0.946 311 Q CB -0.078 28.749 28.738 0.149 0.000 1.062 311 Q HN 0.374 nan 8.270 nan 0.000 0.503 312 L N 0.997 122.267 121.223 0.078 0.000 2.305 312 L HA 0.310 4.647 4.340 -0.004 0.000 0.281 312 L C -0.640 176.249 176.870 0.031 0.000 1.085 312 L CA 0.533 55.297 54.840 -0.127 0.000 0.813 312 L CB 1.462 43.171 42.059 -0.584 0.000 1.157 312 L HN -0.178 nan 8.230 nan 0.000 0.436 313 T N 4.775 119.326 114.554 -0.006 0.000 2.840 313 T HA 0.630 4.978 4.350 -0.004 0.000 0.287 313 T C -1.011 173.696 174.700 0.013 0.000 0.991 313 T CA -0.413 61.711 62.100 0.039 0.000 0.964 313 T CB 1.397 70.281 68.868 0.027 0.000 0.954 313 T HN 0.347 nan 8.240 nan 0.000 0.438 314 V N 3.840 123.790 119.914 0.060 0.000 2.531 314 V HA 0.788 4.905 4.120 -0.004 0.000 0.301 314 V C 0.238 176.361 176.094 0.049 0.000 1.034 314 V CA -0.849 61.473 62.300 0.036 0.000 0.865 314 V CB 1.827 33.671 31.823 0.034 0.000 0.995 314 V HN 1.085 nan 8.190 nan 0.000 0.424 315 T N 0.464 115.033 114.554 0.025 0.000 2.901 315 T HA 0.950 5.298 4.350 -0.004 0.000 0.293 315 T C 0.051 174.757 174.700 0.011 0.000 1.084 315 T CA -0.163 61.949 62.100 0.020 0.000 1.008 315 T CB 1.867 70.743 68.868 0.012 0.000 1.170 315 T HN 2.114 nan 8.240 nan 0.000 0.509 316 G N -0.788 108.016 108.800 0.006 0.000 2.661 316 G HA2 0.413 4.371 3.960 -0.004 0.000 0.685 316 G HA3 0.413 4.371 3.960 -0.004 0.000 0.685 316 G C 0.483 175.379 174.900 -0.006 0.000 1.298 316 G CA 0.186 45.284 45.100 -0.003 0.000 0.855 316 G HN 2.562 nan 8.290 nan 0.000 0.560 317 G N -0.061 108.728 108.800 -0.018 0.000 2.582 317 G HA2 0.189 4.146 3.960 -0.004 0.000 0.288 317 G HA3 0.189 4.146 3.960 -0.004 0.000 0.288 317 G C 0.344 175.232 174.900 -0.019 0.000 1.247 317 G CA 1.906 46.988 45.100 -0.030 0.000 0.972 317 G HN 2.311 nan 8.290 nan 0.000 0.557 318 K N -0.581 119.805 120.400 -0.024 0.000 2.400 318 K HA 0.823 5.141 4.320 -0.004 0.000 0.246 318 K C 0.019 176.628 176.600 0.014 0.000 0.995 318 K CA -0.355 55.928 56.287 -0.008 0.000 0.840 318 K CB 2.000 34.489 32.500 -0.019 0.000 1.293 318 K HN 1.609 nan 8.250 nan 0.000 0.445 319 A N 1.052 123.892 122.820 0.033 0.000 2.462 319 A HA 0.452 4.769 4.320 -0.004 0.000 0.243 319 A C 0.497 178.126 177.584 0.075 0.000 1.076 319 A CA 0.345 52.421 52.037 0.065 0.000 0.773 319 A CB 0.040 19.076 19.000 0.060 0.000 1.010 319 A HN 0.845 nan 8.150 nan 0.000 0.493 320 G N 0.071 108.943 108.800 0.120 0.000 2.574 320 G HA2 0.576 4.533 3.960 -0.004 0.000 0.248 320 G HA3 0.576 4.533 3.960 -0.004 0.000 0.248 320 G C 0.047 175.027 174.900 0.133 0.000 1.422 320 G CA 0.361 45.553 45.100 0.153 0.000 1.051 320 G HN 1.329 nan 8.290 nan 0.000 0.560 321 T N -2.073 112.566 114.554 0.141 0.000 2.876 321 T HA 0.637 4.984 4.350 -0.004 0.000 0.289 321 T C -0.780 173.978 174.700 0.096 0.000 1.014 321 T CA -0.709 61.452 62.100 0.101 0.000 0.986 321 T CB 1.943 70.860 68.868 0.082 0.000 1.021 321 T HN 0.248 nan 8.240 nan 0.000 0.458 322 I N 2.411 123.018 120.570 0.063 0.000 2.382 322 I HA 0.450 4.617 4.170 -0.004 0.000 0.286 322 I C -0.046 176.064 176.117 -0.012 0.000 1.002 322 I CA -0.671 60.646 61.300 0.029 0.000 1.135 322 I CB 1.488 39.498 38.000 0.015 0.000 1.288 322 I HN 0.842 nan 8.210 nan 0.000 0.448 323 K N 4.531 124.917 120.400 -0.024 0.000 2.579 323 K HA 0.296 4.614 4.320 -0.004 0.000 0.225 323 K C 0.458 177.002 176.600 -0.094 0.000 0.992 323 K CA -0.103 56.154 56.287 -0.050 0.000 1.018 323 K CB 0.845 33.331 32.500 -0.025 0.000 1.249 323 K HN 0.628 nan 8.250 nan 0.000 0.489 324 S N 1.856 117.457 115.700 -0.165 0.000 2.557 324 S HA 0.035 4.503 4.470 -0.004 0.000 0.223 324 S C 0.550 174.978 174.600 -0.286 0.000 0.969 324 S CA 0.338 58.360 58.200 -0.297 0.000 0.927 324 S CB -0.250 62.671 63.200 -0.464 0.000 0.806 324 S HN 0.883 nan 8.310 nan 0.000 0.489 325 D N 2.457 122.749 120.400 -0.178 0.000 3.685 325 D HA -0.292 4.345 4.640 -0.004 0.000 0.152 325 D C 0.577 176.780 176.300 -0.163 0.000 0.966 325 D CA 2.138 56.052 54.000 -0.144 0.000 1.085 325 D CB -1.135 39.591 40.800 -0.123 0.000 0.521 325 D HN 0.331 nan 8.370 nan 0.000 0.543 326 K N -0.016 120.294 120.400 -0.148 0.000 2.432 326 K HA 0.409 4.727 4.320 -0.004 0.000 0.196 326 K C 0.470 176.952 176.600 -0.197 0.000 1.038 326 K CA 0.600 56.808 56.287 -0.133 0.000 0.986 326 K CB 0.102 32.556 32.500 -0.076 0.000 0.782 326 K HN 0.353 nan 8.250 nan 0.000 0.485 327 A N 1.930 124.541 122.820 -0.348 0.000 2.371 327 A HA 0.176 4.494 4.320 -0.004 0.000 0.257 327 A C -0.471 176.816 177.584 -0.495 0.000 1.089 327 A CA -0.094 51.604 52.037 -0.565 0.000 0.794 327 A CB 0.313 18.520 19.000 -1.322 0.000 1.029 327 A HN 0.088 nan 8.150 nan 0.000 0.488 328 K N 1.813 121.982 120.400 -0.385 0.000 2.339 328 K HA 0.485 4.802 4.320 -0.004 0.000 0.264 328 K C -1.250 175.199 176.600 -0.252 0.000 0.986 328 K CA -0.010 56.125 56.287 -0.254 0.000 0.866 328 K CB 1.581 34.010 32.500 -0.119 0.000 1.103 328 K HN 0.617 nan 8.250 nan 0.000 0.441 329 I N 2.797 123.194 120.570 -0.287 0.000 2.315 329 I HA 0.131 4.298 4.170 -0.004 0.000 0.291 329 I C -0.091 175.974 176.117 -0.087 0.000 1.006 329 I CA -0.438 60.691 61.300 -0.286 0.000 1.265 329 I CB 1.474 39.141 38.000 -0.555 0.000 1.387 329 I HN 0.458 nan 8.210 nan 0.000 0.475 330 T N 5.349 119.924 114.554 0.036 0.000 2.753 330 T HA 0.391 4.738 4.350 -0.004 0.000 0.297 330 T C 0.587 175.431 174.700 0.240 0.000 0.981 330 T CA -0.577 61.591 62.100 0.114 0.000 0.956 330 T CB 1.224 70.168 68.868 0.127 0.000 0.936 330 T HN 0.784 nan 8.240 nan 0.000 0.463 331 G N 1.291 110.221 108.800 0.217 0.000 2.535 331 G HA2 0.668 4.626 3.960 -0.004 0.000 0.282 331 G HA3 0.668 4.626 3.960 -0.004 0.000 0.282 331 G C 0.332 175.333 174.900 0.170 0.000 1.350 331 G CA -0.077 45.190 45.100 0.279 0.000 1.039 331 G HN 1.158 nan 8.290 nan 0.000 0.509 332 G N -1.777 107.110 108.800 0.145 0.000 2.712 332 G HA2 0.227 4.184 3.960 -0.004 0.000 0.686 332 G HA3 0.227 4.184 3.960 -0.004 0.000 0.686 332 G C -0.609 174.203 174.900 -0.147 0.000 1.181 332 G CA 0.137 45.347 45.100 0.183 0.000 0.762 332 G HN 0.869 nan 8.290 nan 0.000 0.641 333 Q N 0.840 120.584 119.800 -0.092 0.000 2.347 333 Q HA 0.673 5.011 4.340 -0.004 0.000 0.265 333 Q C 0.091 176.064 176.000 -0.045 0.000 1.024 333 Q CA -0.779 54.919 55.803 -0.175 0.000 0.731 333 Q CB 0.778 29.487 28.738 -0.047 0.000 1.245 333 Q HN 1.439 nan 8.270 nan 0.000 0.472 334 Y N 1.333 121.651 120.300 0.030 0.000 2.690 334 Y HA 0.284 4.831 4.550 -0.004 0.000 0.306 334 Y C -0.568 175.355 175.900 0.039 0.000 0.927 334 Y CA -0.543 57.574 58.100 0.029 0.000 1.039 334 Y CB 0.005 38.488 38.460 0.039 0.000 1.437 334 Y HN 0.320 nan 8.280 nan 0.000 0.585 335 L N 0.000 121.215 121.223 -0.014 0.000 2.949 335 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 335 L CA 0.000 54.873 54.840 0.056 0.000 0.813 335 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502