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 3lzg_1_K DATA FIRST_RESID 9 DATA SEQUENCE PGDTLCIGYH ANNSTDTVDT VLEKNVTVTH SVNLLEDKHN GKLcKLGVAP DATA SEQUENCE LHLGKcNIAG WILGNPEcES LSTASWSYIV EPSSDNGTcY PGDFIDYEEL DATA SEQUENCE REQLSSVERF EIFPKTSSWP NHDSKGVTAA cPHAGAKSFY KNLIWLVKKG DATA SEQUENCE NSYPKLSKSY INDKGKEVLV LWGIHHPSTS ADQQSLYQNA DTYVFVGSSR DATA SEQUENCE YSKKFKPEIA IRPKVRDQEG RMNYYWTLVE PGDKITFEAT GNLVVPRYAF DATA SEQUENCE AMERNAGGII ISDTPVHDcN TTcQTPKGAI NTSLPFQNIH PITIGKcPKY DATA SEQUENCE VKSTKLRLAT GLRNIPS 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.299 177.300 -0.001 0.000 1.155 9 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 10 G N -1.044 107.755 108.800 -0.001 0.000 3.176 10 G HA2 0.577 4.537 3.960 0.000 0.000 0.272 10 G HA3 0.577 4.537 3.960 0.000 0.000 0.272 10 G C -1.476 173.424 174.900 -0.001 0.000 1.349 10 G CA -0.474 44.626 45.100 -0.001 0.000 0.953 10 G HN 0.430 nan 8.290 nan 0.000 0.559 11 D N 1.043 121.443 120.400 -0.000 0.000 2.389 11 D HA 0.393 5.033 4.640 0.000 0.000 0.247 11 D C 0.622 176.922 176.300 -0.000 0.000 1.128 11 D CA 0.535 54.535 54.000 -0.000 0.000 0.884 11 D CB 1.368 42.168 40.800 0.000 0.000 1.194 11 D HN 0.474 nan 8.370 nan 0.000 0.441 12 T N -0.679 113.874 114.554 -0.001 0.000 2.912 12 T HA 0.607 4.957 4.350 0.000 0.000 0.288 12 T C -0.376 174.323 174.700 -0.000 0.000 1.030 12 T CA -1.032 61.068 62.100 -0.001 0.000 1.020 12 T CB 1.595 70.461 68.868 -0.003 0.000 1.056 12 T HN 0.204 nan 8.240 nan 0.000 0.480 13 L N 2.291 123.515 121.223 0.001 0.000 2.491 13 L HA 0.560 4.901 4.340 0.000 0.000 0.267 13 L C -1.466 175.405 176.870 0.003 0.000 0.971 13 L CA -0.511 54.330 54.840 0.002 0.000 0.857 13 L CB 0.968 43.029 42.059 0.004 0.000 1.226 13 L HN 0.959 nan 8.230 nan 0.000 0.408 14 C N 5.111 124.411 119.300 0.000 0.000 2.456 14 C HA 0.634 5.094 4.460 0.000 0.000 0.325 14 C C 0.203 175.195 174.990 0.004 0.000 1.217 14 C CA -0.761 58.257 59.018 -0.001 0.000 1.687 14 C CB 1.427 29.161 27.740 -0.011 0.000 2.270 14 C HN 0.614 nan 8.230 nan 0.000 0.499 15 I N 2.487 123.065 120.570 0.013 0.000 2.392 15 I HA 0.764 4.934 4.170 0.000 0.000 0.295 15 I C 0.752 176.886 176.117 0.028 0.000 0.985 15 I CA 0.687 62.005 61.300 0.030 0.000 1.221 15 I CB 1.187 39.214 38.000 0.044 0.000 1.366 15 I HN 0.903 nan 8.210 nan 0.000 0.467 16 G N 4.091 112.912 108.800 0.034 0.000 2.649 16 G HA2 0.643 4.604 3.960 0.000 0.000 0.290 16 G HA3 0.643 4.604 3.960 0.000 0.000 0.290 16 G C -2.003 172.940 174.900 0.072 0.000 1.426 16 G CA -0.606 44.480 45.100 -0.023 0.000 0.794 16 G HN 0.473 nan 8.290 nan 0.000 0.483 17 Y N -1.531 118.795 120.300 0.043 0.000 2.499 17 Y HA 0.768 5.319 4.550 0.000 0.000 0.347 17 Y C 0.063 176.019 175.900 0.093 0.000 0.987 17 Y CA -1.585 56.557 58.100 0.070 0.000 1.044 17 Y CB 1.008 39.502 38.460 0.056 0.000 1.245 17 Y HN 0.802 nan 8.280 nan 0.000 0.461 18 H N 1.625 120.800 119.070 0.174 0.000 2.929 18 H HA 0.507 5.063 4.556 0.000 0.000 0.358 18 H C -0.964 174.441 175.328 0.129 0.000 1.111 18 H CA 0.749 56.865 56.048 0.114 0.000 1.409 18 H CB 0.559 30.404 29.762 0.138 0.000 1.373 18 H HN 1.030 nan 8.280 nan 0.000 0.610 19 A N 4.465 126.942 122.820 -0.572 0.000 2.517 19 A HA 0.478 4.798 4.320 0.000 0.000 0.297 19 A C -1.104 176.104 177.584 -0.627 0.000 1.050 19 A CA -0.545 51.228 52.037 -0.440 0.000 0.694 19 A CB 1.279 20.161 19.000 -0.196 0.000 1.277 19 A HN 0.976 nan 8.150 nan 0.000 0.400 20 N N 0.626 119.087 118.700 -0.399 0.000 3.278 20 N HA 0.279 5.019 4.740 0.000 0.000 0.307 20 N C 0.239 175.678 175.510 -0.118 0.000 1.551 20 N CA -0.687 52.223 53.050 -0.233 0.000 0.794 20 N CB 0.095 38.514 38.487 -0.114 0.000 1.770 20 N HN 0.324 nan 8.380 nan 0.000 0.612 21 N N -0.293 118.370 118.700 -0.062 0.000 2.223 21 N HA -0.094 4.646 4.740 0.000 0.000 0.185 21 N C -0.064 175.418 175.510 -0.046 0.000 1.016 21 N CA 0.842 53.868 53.050 -0.040 0.000 0.863 21 N CB -0.210 38.268 38.487 -0.015 0.000 0.983 21 N HN 0.580 nan 8.380 nan 0.000 0.429 22 S N -1.176 114.486 115.700 -0.064 0.000 2.711 22 S HA -0.103 4.367 4.470 0.000 0.000 0.320 22 S C 1.174 175.744 174.600 -0.050 0.000 1.240 22 S CA 0.964 59.124 58.200 -0.066 0.000 1.034 22 S CB 0.236 63.368 63.200 -0.113 0.000 0.741 22 S HN 0.550 nan 8.310 nan 0.000 0.496 23 T N 0.184 114.717 114.554 -0.035 0.000 2.958 23 T HA 0.162 4.512 4.350 0.000 0.000 0.256 23 T C 0.099 174.786 174.700 -0.021 0.000 0.983 23 T CA 0.170 62.255 62.100 -0.026 0.000 0.924 23 T CB -0.349 68.508 68.868 -0.019 0.000 1.136 23 T HN 0.736 nan 8.240 nan 0.000 0.506 24 D N 3.509 123.896 120.400 -0.021 0.000 2.443 24 D HA 0.284 4.925 4.640 0.000 0.000 0.239 24 D C 0.096 176.388 176.300 -0.013 0.000 1.136 24 D CA 0.070 54.062 54.000 -0.014 0.000 0.879 24 D CB 0.693 41.489 40.800 -0.007 0.000 1.195 24 D HN 0.423 nan 8.370 nan 0.000 0.443 25 T N -1.252 113.297 114.554 -0.008 0.000 2.908 25 T HA 0.627 4.977 4.350 0.000 0.000 0.290 25 T C 0.106 174.804 174.700 -0.004 0.000 1.034 25 T CA -0.851 61.244 62.100 -0.008 0.000 1.010 25 T CB 1.474 70.336 68.868 -0.009 0.000 1.068 25 T HN 0.817 nan 8.240 nan 0.000 0.481 26 V N -1.543 118.369 119.914 -0.004 0.000 2.876 26 V HA 0.774 4.895 4.120 0.000 0.000 0.312 26 V C -1.660 174.429 176.094 -0.008 0.000 1.085 26 V CA -1.068 61.230 62.300 -0.004 0.000 0.945 26 V CB 1.991 33.815 31.823 0.003 0.000 1.017 26 V HN 0.852 nan 8.190 nan 0.000 0.428 27 D N 2.497 122.891 120.400 -0.011 0.000 2.177 27 D HA 0.701 5.341 4.640 0.000 0.000 0.247 27 D C 0.413 176.705 176.300 -0.014 0.000 1.063 27 D CA 0.244 54.235 54.000 -0.015 0.000 0.867 27 D CB 1.925 42.712 40.800 -0.020 0.000 1.168 27 D HN 1.107 nan 8.370 nan 0.000 0.445 28 T N -2.375 112.170 114.554 -0.014 0.000 2.883 28 T HA 0.315 4.665 4.350 0.000 0.000 0.284 28 T C 0.816 175.507 174.700 -0.015 0.000 1.041 28 T CA -0.756 61.336 62.100 -0.013 0.000 1.007 28 T CB 1.056 69.917 68.868 -0.012 0.000 1.220 28 T HN 0.042 nan 8.240 nan 0.000 0.552 29 V N 0.265 120.170 119.914 -0.014 0.000 2.548 29 V HA 0.098 4.218 4.120 0.000 0.000 0.249 29 V C 1.927 178.013 176.094 -0.014 0.000 1.055 29 V CA 1.363 63.654 62.300 -0.015 0.000 1.065 29 V CB -0.909 30.905 31.823 -0.014 0.000 0.681 29 V HN 0.753 nan 8.190 nan 0.000 0.462 30 L N -0.725 120.490 121.223 -0.013 0.000 2.477 30 L HA 0.338 4.678 4.340 0.000 0.000 0.220 30 L C 0.857 177.719 176.870 -0.012 0.000 1.106 30 L CA 0.411 55.244 54.840 -0.012 0.000 0.851 30 L CB 0.117 42.168 42.059 -0.012 0.000 0.994 30 L HN 0.344 nan 8.230 nan 0.000 0.462 31 E N -0.450 119.742 120.200 -0.013 0.000 2.352 31 E HA 0.193 4.543 4.350 0.000 0.000 0.280 31 E C -0.196 176.396 176.600 -0.013 0.000 0.930 31 E CA -0.490 55.902 56.400 -0.012 0.000 0.765 31 E CB 2.068 31.761 29.700 -0.012 0.000 1.219 31 E HN -0.167 nan 8.360 nan 0.000 0.434 32 K N 1.379 121.771 120.400 -0.013 0.000 2.017 32 K HA 0.081 4.401 4.320 0.000 0.000 0.207 32 K C 0.417 177.010 176.600 -0.012 0.000 1.035 32 K CA 0.584 56.863 56.287 -0.013 0.000 0.947 32 K CB -0.227 32.265 32.500 -0.013 0.000 0.749 32 K HN 0.284 nan 8.250 nan 0.000 0.443 33 N N 1.608 120.301 118.700 -0.011 0.000 2.719 33 N HA 0.098 4.839 4.740 0.000 0.000 0.243 33 N C -1.490 174.014 175.510 -0.010 0.000 1.104 33 N CA 0.015 53.059 53.050 -0.010 0.000 0.981 33 N CB 0.379 38.860 38.487 -0.010 0.000 1.290 33 N HN -0.147 nan 8.380 nan 0.000 0.513 34 V N 1.913 121.821 119.914 -0.010 0.000 2.328 34 V HA 0.295 4.415 4.120 0.000 0.000 0.278 34 V C 0.448 176.537 176.094 -0.009 0.000 1.021 34 V CA -0.738 61.556 62.300 -0.010 0.000 0.838 34 V CB 1.252 33.068 31.823 -0.010 0.000 0.999 34 V HN 0.354 nan 8.190 nan 0.000 0.447 35 T N 5.488 120.036 114.554 -0.010 0.000 2.761 35 T HA 0.439 4.789 4.350 0.000 0.000 0.296 35 T C 0.060 174.751 174.700 -0.014 0.000 0.934 35 T CA -0.152 61.939 62.100 -0.014 0.000 1.091 35 T CB 1.026 69.884 68.868 -0.017 0.000 0.896 35 T HN 0.681 nan 8.240 nan 0.000 0.515 36 V N 1.395 121.298 119.914 -0.017 0.000 2.769 36 V HA 0.594 4.714 4.120 0.000 0.000 0.312 36 V C 1.335 177.396 176.094 -0.054 0.000 1.058 36 V CA -0.616 61.676 62.300 -0.013 0.000 0.952 36 V CB 1.238 33.067 31.823 0.010 0.000 1.019 36 V HN 0.868 nan 8.190 nan 0.000 0.445 37 T N -0.245 114.273 114.554 -0.059 0.000 2.867 37 T HA 0.046 4.397 4.350 0.000 0.000 0.268 37 T C 0.492 174.818 174.700 -0.624 0.000 1.057 37 T CA 1.545 63.502 62.100 -0.239 0.000 1.136 37 T CB -0.584 68.269 68.868 -0.025 0.000 0.874 37 T HN 0.937 nan 8.240 nan 0.000 0.466 38 H N -0.033 119.076 119.070 0.065 0.000 3.038 38 H HA 0.649 5.205 4.556 0.000 0.000 0.362 38 H C -0.870 174.476 175.328 0.030 0.000 1.167 38 H CA -0.553 55.522 56.048 0.046 0.000 1.197 38 H CB 2.045 31.832 29.762 0.042 0.000 1.840 38 H HN 0.379 nan 8.280 nan 0.000 0.540 39 S N 0.567 116.346 115.700 0.132 0.000 2.596 39 S HA 0.756 5.226 4.470 0.000 0.000 0.270 39 S C -1.131 173.508 174.600 0.065 0.000 1.155 39 S CA -0.692 57.555 58.200 0.078 0.000 0.827 39 S CB 1.440 64.668 63.200 0.046 0.000 1.130 39 S HN 0.900 nan 8.310 nan 0.000 0.467 40 V N -0.508 119.435 119.914 0.049 0.000 2.709 40 V HA 0.741 4.861 4.120 0.000 0.000 0.308 40 V C -0.686 175.431 176.094 0.039 0.000 1.062 40 V CA -0.847 61.478 62.300 0.041 0.000 0.901 40 V CB 1.359 33.203 31.823 0.036 0.000 1.003 40 V HN 0.971 nan 8.190 nan 0.000 0.425 41 N N 2.823 121.545 118.700 0.036 0.000 2.520 41 N HA 0.487 5.227 4.740 0.000 0.000 0.273 41 N C 0.317 175.859 175.510 0.053 0.000 1.155 41 N CA -0.340 52.734 53.050 0.040 0.000 0.967 41 N CB 1.261 39.767 38.487 0.033 0.000 1.092 41 N HN 0.843 nan 8.380 nan 0.000 0.457 42 L N 1.459 122.730 121.223 0.080 0.000 2.672 42 L HA 0.319 4.659 4.340 0.000 0.000 0.236 42 L C 0.013 176.985 176.870 0.170 0.000 1.092 42 L CA -0.250 54.664 54.840 0.124 0.000 0.887 42 L CB 0.142 42.317 42.059 0.193 0.000 1.168 42 L HN 0.395 nan 8.230 nan 0.000 0.502 43 L N 1.204 122.505 121.223 0.129 0.000 2.264 43 L HA 0.354 4.694 4.340 0.000 0.000 0.289 43 L C 0.032 176.951 176.870 0.082 0.000 1.044 43 L CA -0.139 54.774 54.840 0.121 0.000 0.807 43 L CB 0.837 42.932 42.059 0.060 0.000 1.192 43 L HN -0.125 nan 8.230 nan 0.000 0.425 44 E N 2.157 122.409 120.200 0.087 0.000 2.070 44 E HA 0.146 4.497 4.350 0.000 0.000 0.282 44 E C -0.085 176.560 176.600 0.075 0.000 1.104 44 E CA 0.009 56.449 56.400 0.068 0.000 0.876 44 E CB 0.707 30.444 29.700 0.063 0.000 1.055 44 E HN 0.699 nan 8.360 nan 0.000 0.401 45 D N 2.725 123.159 120.400 0.058 0.000 2.379 45 D HA 0.045 4.685 4.640 0.000 0.000 0.208 45 D C -0.217 176.120 176.300 0.061 0.000 1.065 45 D CA 0.052 54.087 54.000 0.060 0.000 0.848 45 D CB 0.336 41.157 40.800 0.035 0.000 0.949 45 D HN 0.014 nan 8.370 nan 0.000 0.509 46 K N 0.816 121.242 120.400 0.043 0.000 2.270 46 K HA 0.401 4.721 4.320 0.000 0.000 0.255 46 K C -0.712 175.908 176.600 0.034 0.000 0.936 46 K CA -0.639 55.644 56.287 -0.006 0.000 0.809 46 K CB 1.623 34.097 32.500 -0.044 0.000 1.131 46 K HN 0.392 nan 8.250 nan 0.000 0.427 47 H N -1.082 117.997 119.070 0.016 0.000 2.771 47 H HA 0.345 4.901 4.556 0.000 0.000 0.367 47 H C 0.548 175.871 175.328 -0.009 0.000 1.172 47 H CA -0.857 55.195 56.048 0.007 0.000 1.186 47 H CB 0.897 30.668 29.762 0.016 0.000 1.790 47 H HN 0.485 nan 8.280 nan 0.000 0.556 48 N N 0.295 119.062 118.700 0.111 0.000 2.422 48 N HA 0.046 4.787 4.740 0.000 0.000 0.181 48 N C 1.199 176.739 175.510 0.049 0.000 1.080 48 N CA 0.552 53.615 53.050 0.021 0.000 0.893 48 N CB -0.197 38.284 38.487 -0.010 0.000 0.973 48 N HN 1.154 nan 8.380 nan 0.000 0.456 49 G N 0.087 109.053 108.800 0.276 0.000 2.168 49 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 49 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 49 G C -0.551 174.366 174.900 0.029 0.000 0.997 49 G CA 0.670 45.890 45.100 0.201 0.000 0.708 49 G HN 0.558 nan 8.290 nan 0.000 0.520 50 K N -0.200 120.188 120.400 -0.020 0.000 2.426 50 K HA 0.608 4.928 4.320 0.000 0.000 0.254 50 K C 0.203 176.836 176.600 0.055 0.000 0.936 50 K CA -0.838 55.413 56.287 -0.061 0.000 0.801 50 K CB 1.922 34.223 32.500 -0.332 0.000 1.139 50 K HN 0.125 nan 8.250 nan 0.000 0.424 51 L N 3.684 124.984 121.223 0.129 0.000 2.385 51 L HA 0.232 4.572 4.340 0.000 0.000 0.281 51 L C -0.121 176.866 176.870 0.195 0.000 1.106 51 L CA -0.630 54.310 54.840 0.167 0.000 0.856 51 L CB -0.108 42.073 42.059 0.203 0.000 1.186 51 L HN 0.689 nan 8.230 nan 0.000 0.453 52 c N 2.104 120.812 118.600 0.180 0.000 2.464 52 c HA 0.341 4.911 4.570 0.000 0.000 0.398 52 c C 0.629 174.846 174.090 0.212 0.000 1.451 52 c CA -1.129 55.294 56.329 0.157 0.000 1.986 52 c CB 1.034 43.602 42.510 0.096 0.000 2.004 52 c HN 0.642 nan 8.230 nan 0.000 0.530 53 K N 1.192 121.681 120.400 0.148 0.000 2.285 53 K HA 0.308 4.628 4.320 0.000 0.000 0.286 53 K C -0.847 175.834 176.600 0.135 0.000 1.072 53 K CA 0.166 56.539 56.287 0.145 0.000 0.913 53 K CB 0.248 32.800 32.500 0.087 0.000 1.067 53 K HN 0.446 nan 8.250 nan 0.000 0.479 54 L N 3.521 124.853 121.223 0.181 0.000 2.583 54 L HA 0.079 4.419 4.340 0.000 0.000 0.239 54 L C 1.646 178.564 176.870 0.080 0.000 1.347 54 L CA -0.145 54.755 54.840 0.101 0.000 1.246 54 L CB -0.098 42.008 42.059 0.079 0.000 1.496 54 L HN 0.960 nan 8.230 nan 0.000 0.413 55 G N 0.842 109.667 108.800 0.041 0.000 2.697 55 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 55 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 55 G C 0.776 175.703 174.900 0.045 0.000 1.083 55 G CA 0.300 45.423 45.100 0.038 0.000 0.722 55 G HN 0.314 nan 8.290 nan 0.000 0.604 56 V N 0.912 120.859 119.914 0.054 0.000 2.498 56 V HA 0.598 4.718 4.120 0.000 0.000 0.279 56 V C 0.798 176.938 176.094 0.076 0.000 1.048 56 V CA -0.894 61.441 62.300 0.057 0.000 0.967 56 V CB 0.989 32.839 31.823 0.046 0.000 0.988 56 V HN 0.418 nan 8.190 nan 0.000 0.473 57 A N 8.216 131.069 122.820 0.055 0.000 2.407 57 A HA 0.621 4.941 4.320 0.000 0.000 0.248 57 A C -1.810 175.763 177.584 -0.017 0.000 1.082 57 A CA -1.005 51.047 52.037 0.025 0.000 0.785 57 A CB -0.079 18.928 19.000 0.011 0.000 1.020 57 A HN 0.701 nan 8.150 nan 0.000 0.489 58 P HA 0.318 nan 4.420 nan 0.000 0.293 58 P C -0.774 176.343 177.300 -0.304 0.000 1.298 58 P CA -0.391 62.465 63.100 -0.406 0.000 0.757 58 P CB 0.433 31.452 31.700 -1.136 0.000 1.262 59 L N 0.463 121.372 121.223 -0.523 0.000 2.295 59 L HA 0.385 4.725 4.340 0.000 0.000 0.281 59 L C -0.506 175.983 176.870 -0.635 0.000 1.018 59 L CA -0.493 53.926 54.840 -0.702 0.000 0.841 59 L CB -0.140 41.052 42.059 -1.446 0.000 1.218 59 L HN 0.339 nan 8.230 nan 0.000 0.424 60 H N 5.720 124.496 119.070 -0.490 0.000 2.517 60 H HA 0.324 4.880 4.556 0.000 0.000 0.317 60 H C 0.399 175.483 175.328 -0.407 0.000 1.080 60 H CA -0.048 55.767 56.048 -0.389 0.000 1.301 60 H CB 1.574 31.179 29.762 -0.261 0.000 1.425 60 H HN 0.822 nan 8.280 nan 0.000 0.471 61 L N 3.750 124.755 121.223 -0.365 0.000 2.416 61 L HA 0.160 4.500 4.340 0.000 0.000 0.216 61 L C 1.770 178.615 176.870 -0.042 0.000 1.098 61 L CA 0.575 55.248 54.840 -0.279 0.000 0.840 61 L CB -0.081 41.754 42.059 -0.373 0.000 0.981 61 L HN 0.907 nan 8.230 nan 0.000 0.462 62 G N 1.069 109.958 108.800 0.149 0.000 2.536 62 G HA2 -0.405 3.555 3.960 0.000 0.000 0.280 62 G HA3 -0.405 3.555 3.960 0.000 0.000 0.280 62 G C 0.558 175.482 174.900 0.041 0.000 1.152 62 G CA 0.499 45.687 45.100 0.145 0.000 0.970 62 G HN 0.173 nan 8.290 nan 0.000 0.549 63 K N 0.316 120.728 120.400 0.020 0.000 2.555 63 K HA 0.305 4.625 4.320 0.000 0.000 0.193 63 K C 0.679 177.281 176.600 0.003 0.000 1.032 63 K CA 0.566 56.859 56.287 0.009 0.000 1.004 63 K CB -0.364 32.142 32.500 0.009 0.000 0.804 63 K HN 0.539 nan 8.250 nan 0.000 0.496 64 c N 1.428 120.026 118.600 -0.005 0.000 2.358 64 c HA 0.417 4.987 4.570 0.000 0.000 0.354 64 c C 0.064 174.131 174.090 -0.038 0.000 1.183 64 c CA -1.376 54.953 56.329 -0.001 0.000 2.150 64 c CB 0.817 43.348 42.510 0.035 0.000 2.361 64 c HN 0.536 nan 8.230 nan 0.000 0.535 65 N N 0.756 119.445 118.700 -0.018 0.000 2.525 65 N HA 0.416 5.157 4.740 0.000 0.000 0.288 65 N C 0.757 176.277 175.510 0.016 0.000 1.242 65 N CA -0.931 52.103 53.050 -0.027 0.000 0.905 65 N CB 0.252 38.740 38.487 0.003 0.000 1.258 65 N HN 0.404 nan 8.380 nan 0.000 0.551 66 I N -0.243 120.339 120.570 0.021 0.000 2.145 66 I HA -0.338 3.832 4.170 0.000 0.000 0.244 66 I C 2.251 178.437 176.117 0.115 0.000 1.075 66 I CA 2.114 63.467 61.300 0.088 0.000 1.332 66 I CB -1.961 36.012 38.000 -0.046 0.000 1.033 66 I HN 0.750 nan 8.210 nan 0.000 0.410 67 A N 1.297 124.123 122.820 0.011 0.000 1.859 67 A HA -0.188 4.132 4.320 0.000 0.000 0.217 67 A C 2.560 180.069 177.584 -0.126 0.000 1.198 67 A CA 2.491 54.369 52.037 -0.264 0.000 0.629 67 A CB -1.515 17.149 19.000 -0.560 0.000 0.830 67 A HN 0.462 nan 8.150 nan 0.000 0.446 68 G N -1.962 106.808 108.800 -0.050 0.000 2.418 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 68 G C 1.403 176.329 174.900 0.043 0.000 1.158 68 G CA 1.182 46.289 45.100 0.011 0.000 0.771 68 G HN 0.741 nan 8.290 nan 0.000 0.545 69 W N 0.890 122.124 121.300 -0.109 0.000 2.378 69 W HA 0.029 4.689 4.660 0.000 0.000 0.313 69 W C 2.081 178.525 176.519 -0.125 0.000 1.197 69 W CA 1.183 58.452 57.345 -0.126 0.000 1.304 69 W CB -0.464 28.882 29.460 -0.189 0.000 1.148 69 W HN 0.139 nan 8.180 nan 0.000 0.494 70 I N 0.712 120.994 120.570 -0.480 0.000 2.394 70 I HA -0.209 3.961 4.170 0.000 0.000 0.251 70 I C 2.261 178.181 176.117 -0.328 0.000 1.136 70 I CA 1.595 62.462 61.300 -0.721 0.000 1.425 70 I CB -0.624 37.088 38.000 -0.480 0.000 1.079 70 I HN 0.054 nan 8.210 nan 0.000 0.425 71 L N 0.035 121.114 121.223 -0.240 0.000 2.179 71 L HA 0.143 4.483 4.340 0.000 0.000 0.208 71 L C 1.409 178.188 176.870 -0.152 0.000 1.096 71 L CA 0.785 55.437 54.840 -0.313 0.000 0.779 71 L CB -0.630 40.963 42.059 -0.776 0.000 0.922 71 L HN 0.446 nan 8.230 nan 0.000 0.443 72 G N 0.861 109.609 108.800 -0.088 0.000 2.270 72 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 72 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 72 G C -0.049 174.901 174.900 0.084 0.000 1.079 72 G CA -0.181 44.910 45.100 -0.016 0.000 0.807 72 G HN 0.319 nan 8.290 nan 0.000 0.492 73 N N 0.892 119.680 118.700 0.148 0.000 2.359 73 N HA 0.089 4.829 4.740 0.000 0.000 0.261 73 N C 0.071 175.599 175.510 0.030 0.000 1.267 73 N CA -0.660 52.471 53.050 0.134 0.000 0.864 73 N CB 1.035 39.599 38.487 0.128 0.000 1.063 73 N HN 0.130 nan 8.380 nan 0.000 0.474 74 P HA -0.216 nan 4.420 nan 0.000 0.222 74 P C 0.583 177.952 177.300 0.115 0.000 1.157 74 P CA 1.511 64.610 63.100 -0.002 0.000 0.905 74 P CB 0.278 32.020 31.700 0.071 0.000 0.792 75 E N -1.460 118.811 120.200 0.119 0.000 2.478 75 E HA -0.039 4.311 4.350 0.000 0.000 0.198 75 E C 0.394 177.044 176.600 0.084 0.000 1.046 75 E CA 0.258 56.726 56.400 0.114 0.000 0.870 75 E CB -0.702 29.042 29.700 0.073 0.000 0.818 75 E HN 0.290 nan 8.360 nan 0.000 0.527 76 c N 1.226 119.871 118.600 0.075 0.000 2.350 76 c HA 0.452 5.022 4.570 0.000 0.000 0.348 76 c C 0.565 174.695 174.090 0.067 0.000 1.260 76 c CA -0.997 55.380 56.329 0.081 0.000 1.966 76 c CB 0.478 43.053 42.510 0.110 0.000 2.380 76 c HN 0.133 nan 8.230 nan 0.000 0.535 77 E N 1.152 121.394 120.200 0.070 0.000 2.186 77 E HA 0.253 4.603 4.350 0.000 0.000 0.255 77 E C 0.077 176.717 176.600 0.066 0.000 0.881 77 E CA 0.158 56.589 56.400 0.051 0.000 0.752 77 E CB 1.074 30.800 29.700 0.044 0.000 1.176 77 E HN 0.593 nan 8.360 nan 0.000 0.421 78 S N 4.801 120.540 115.700 0.064 0.000 2.677 78 S HA 0.145 4.615 4.470 0.000 0.000 0.246 78 S C 1.134 175.765 174.600 0.052 0.000 1.005 78 S CA -0.192 58.065 58.200 0.095 0.000 1.062 78 S CB -0.384 62.872 63.200 0.093 0.000 0.778 78 S HN 0.770 nan 8.310 nan 0.000 0.461 79 L N 1.487 122.730 121.223 0.034 0.000 2.131 79 L HA 0.036 4.376 4.340 0.000 0.000 0.210 79 L C 0.375 177.264 176.870 0.032 0.000 1.092 79 L CA 1.215 56.069 54.840 0.024 0.000 0.759 79 L CB 0.049 42.119 42.059 0.018 0.000 0.903 79 L HN 0.555 nan 8.230 nan 0.000 0.435 80 S N -1.517 114.205 115.700 0.038 0.000 2.385 80 S HA 0.298 4.768 4.470 0.000 0.000 0.191 80 S C -0.282 174.340 174.600 0.038 0.000 1.196 80 S CA -0.376 57.847 58.200 0.038 0.000 1.178 80 S CB 0.545 63.757 63.200 0.019 0.000 1.258 80 S HN 0.193 nan 8.310 nan 0.000 0.430 81 T N 0.003 114.604 114.554 0.078 0.000 3.068 81 T HA 0.787 5.138 4.350 0.000 0.000 0.364 81 T C 0.913 175.702 174.700 0.149 0.000 1.161 81 T CA -0.043 62.099 62.100 0.070 0.000 1.155 81 T CB 0.771 69.721 68.868 0.137 0.000 1.060 81 T HN 1.182 nan 8.240 nan 0.000 0.513 82 A N 3.965 126.862 122.820 0.127 0.000 2.984 82 A HA 0.145 4.466 4.320 0.000 0.000 1.009 82 A C 1.386 179.158 177.584 0.313 0.000 1.050 82 A CA 0.798 52.950 52.037 0.192 0.000 3.404 82 A CB -1.551 17.546 19.000 0.162 0.000 1.696 82 A HN 1.877 nan 8.150 nan 0.000 1.033 83 S N -1.362 114.391 115.700 0.089 0.000 2.536 83 S HA 0.204 4.674 4.470 0.000 0.000 0.290 83 S C -0.322 174.354 174.600 0.127 0.000 1.302 83 S CA 1.078 59.219 58.200 -0.098 0.000 1.037 83 S CB -0.480 62.652 63.200 -0.114 0.000 0.804 83 S HN 1.663 nan 8.310 nan 0.000 0.506 84 W N -0.732 120.544 121.300 -0.039 0.000 3.217 84 W HA 0.648 5.308 4.660 0.000 0.000 0.323 84 W C 0.428 176.924 176.519 -0.040 0.000 1.216 84 W CA -0.417 56.880 57.345 -0.081 0.000 1.194 84 W CB 0.532 29.893 29.460 -0.165 0.000 1.397 84 W HN 0.610 nan 8.180 nan 0.000 0.537 85 S N 0.415 116.237 115.700 0.204 0.000 2.470 85 S HA 0.206 4.676 4.470 0.000 0.000 0.225 85 S C 0.023 174.848 174.600 0.376 0.000 1.006 85 S CA 1.295 59.629 58.200 0.223 0.000 0.934 85 S CB -0.629 62.729 63.200 0.262 0.000 0.778 85 S HN 0.933 nan 8.310 nan 0.000 0.517 86 Y N -1.389 119.011 120.300 0.167 0.000 2.852 86 Y HA 0.718 5.269 4.550 0.000 0.000 0.350 86 Y C -1.794 174.124 175.900 0.030 0.000 1.272 86 Y CA -2.245 55.917 58.100 0.104 0.000 1.086 86 Y CB 0.400 38.859 38.460 -0.002 0.000 1.408 86 Y HN -0.032 nan 8.280 nan 0.000 0.447 87 I N 1.787 122.302 120.570 -0.092 0.000 2.646 87 I HA 0.663 4.833 4.170 0.000 0.000 0.299 87 I C -1.175 174.737 176.117 -0.341 0.000 1.036 87 I CA -1.431 59.622 61.300 -0.412 0.000 1.074 87 I CB 2.250 39.971 38.000 -0.466 0.000 1.258 87 I HN 0.460 nan 8.210 nan 0.000 0.430 88 V N 4.926 124.531 119.914 -0.514 0.000 2.448 88 V HA 0.437 4.557 4.120 0.000 0.000 0.295 88 V C -0.089 175.640 176.094 -0.608 0.000 1.025 88 V CA -0.415 61.580 62.300 -0.507 0.000 0.859 88 V CB 1.710 33.202 31.823 -0.551 0.000 0.988 88 V HN 0.793 nan 8.190 nan 0.000 0.431 89 E N 4.773 124.740 120.200 -0.387 0.000 2.698 89 E HA 0.454 4.804 4.350 0.000 0.000 0.185 89 E C -1.993 174.493 176.600 -0.190 0.000 0.702 89 E CA -1.309 54.920 56.400 -0.286 0.000 1.104 89 E CB 1.557 31.139 29.700 -0.198 0.000 1.831 89 E HN 0.373 nan 8.360 nan 0.000 0.370 90 P HA 0.080 nan 4.420 nan 0.000 0.236 90 P C 0.857 178.149 177.300 -0.014 0.000 1.174 90 P CA 0.781 63.868 63.100 -0.021 0.000 0.840 90 P CB 0.428 32.120 31.700 -0.012 0.000 0.947 91 S N -1.129 114.565 115.700 -0.009 0.000 2.414 91 S HA -0.018 4.452 4.470 0.000 0.000 0.227 91 S C 1.120 175.716 174.600 -0.007 0.000 1.022 91 S CA 0.209 58.406 58.200 -0.005 0.000 0.958 91 S CB -1.488 61.712 63.200 -0.000 0.000 0.797 91 S HN -0.069 nan 8.310 nan 0.000 0.493 92 S N 3.468 119.161 115.700 -0.013 0.000 3.723 92 S HA -0.069 4.401 4.470 0.000 0.000 0.440 92 S C 0.319 174.913 174.600 -0.010 0.000 0.901 92 S CA 0.345 58.535 58.200 -0.016 0.000 1.831 92 S CB -0.680 62.498 63.200 -0.036 0.000 1.036 92 S HN 0.575 nan 8.310 nan 0.000 0.614 93 D N 2.426 122.824 120.400 -0.004 0.000 2.312 93 D HA 0.218 4.858 4.640 0.000 0.000 0.290 93 D C -0.077 176.224 176.300 0.001 0.000 1.170 93 D CA -0.414 53.586 54.000 -0.001 0.000 1.085 93 D CB 0.183 40.985 40.800 0.003 0.000 1.154 93 D HN 0.622 nan 8.370 nan 0.000 0.535 94 N N -0.990 117.715 118.700 0.008 0.000 2.586 94 N HA -0.161 4.579 4.740 0.000 0.000 0.282 94 N C -0.133 175.385 175.510 0.014 0.000 1.171 94 N CA 0.103 53.163 53.050 0.017 0.000 0.733 94 N CB -0.641 37.860 38.487 0.023 0.000 0.910 94 N HN 0.390 nan 8.380 nan 0.000 0.548 95 G N 0.218 109.019 108.800 0.003 0.000 2.581 95 G HA2 0.268 4.228 3.960 0.000 0.000 0.194 95 G HA3 0.268 4.228 3.960 0.000 0.000 0.194 95 G C -0.035 174.849 174.900 -0.027 0.000 1.814 95 G CA 0.285 45.361 45.100 -0.041 0.000 0.745 95 G HN 0.415 nan 8.290 nan 0.000 0.802 96 T N 0.349 114.866 114.554 -0.061 0.000 2.997 96 T HA 0.325 4.675 4.350 0.000 0.000 0.311 96 T C 1.542 176.328 174.700 0.143 0.000 1.079 96 T CA 0.130 62.222 62.100 -0.013 0.000 0.982 96 T CB 0.122 68.920 68.868 -0.117 0.000 1.032 96 T HN 0.675 nan 8.240 nan 0.000 0.581 97 c N 1.791 120.498 118.600 0.179 0.000 2.425 97 c HA 0.096 4.666 4.570 0.000 0.000 0.277 97 c C 1.092 175.284 174.090 0.169 0.000 1.280 97 c CA -0.587 55.803 56.329 0.100 0.000 1.744 97 c CB -1.676 40.832 42.510 -0.004 0.000 1.989 97 c HN 0.794 nan 8.230 nan 0.000 0.491 98 Y N 4.956 125.378 120.300 0.203 0.000 2.350 98 Y HA 0.474 5.025 4.550 0.000 0.000 0.340 98 Y C -2.008 174.066 175.900 0.289 0.000 1.006 98 Y CA -3.191 55.064 58.100 0.258 0.000 1.166 98 Y CB 0.434 39.097 38.460 0.338 0.000 1.168 98 Y HN 0.173 nan 8.280 nan 0.000 0.502 99 P HA 0.336 nan 4.420 nan 0.000 0.269 99 P C 0.001 177.521 177.300 0.366 0.000 1.217 99 P CA 0.611 63.865 63.100 0.256 0.000 0.783 99 P CB 1.128 32.884 31.700 0.094 0.000 0.898 100 G N 0.785 109.735 108.800 0.251 0.000 2.339 100 G HA2 0.060 4.020 3.960 0.000 0.000 0.275 100 G HA3 0.060 4.020 3.960 0.000 0.000 0.275 100 G C -2.077 172.910 174.900 0.144 0.000 1.323 100 G CA -0.615 44.588 45.100 0.172 0.000 0.927 100 G HN 0.458 nan 8.290 nan 0.000 0.486 101 D N 0.016 120.449 120.400 0.056 0.000 2.308 101 D HA 0.515 5.155 4.640 0.000 0.000 0.242 101 D C -1.214 175.108 176.300 0.036 0.000 1.059 101 D CA -0.117 53.908 54.000 0.041 0.000 0.830 101 D CB 2.084 42.869 40.800 -0.026 0.000 1.161 101 D HN 0.171 nan 8.370 nan 0.000 0.494 102 F N 3.849 123.782 119.950 -0.029 0.000 2.350 102 F HA 0.249 4.776 4.527 0.000 0.000 0.365 102 F C 0.029 175.824 175.800 -0.008 0.000 1.122 102 F CA -0.942 57.025 58.000 -0.054 0.000 1.139 102 F CB 0.332 39.175 39.000 -0.261 0.000 1.220 102 F HN 0.154 nan 8.300 nan 0.000 0.499 103 I N 5.740 126.329 120.570 0.032 0.000 2.471 103 I HA 0.068 4.239 4.170 0.000 0.000 0.286 103 I C 0.346 176.685 176.117 0.369 0.000 1.079 103 I CA -0.088 61.238 61.300 0.043 0.000 1.398 103 I CB 0.181 37.986 38.000 -0.324 0.000 1.403 103 I HN 0.553 nan 8.210 nan 0.000 0.530 104 D N 4.418 125.033 120.400 0.359 0.000 2.708 104 D HA -0.291 4.349 4.640 0.000 0.000 0.236 104 D C 0.856 177.555 176.300 0.665 0.000 1.146 104 D CA 0.736 55.013 54.000 0.460 0.000 0.662 104 D CB -1.179 39.853 40.800 0.387 0.000 1.059 104 D HN 0.735 nan 8.370 nan 0.000 0.428 105 Y N 0.760 121.270 120.300 0.351 0.000 2.200 105 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 105 Y C 1.997 177.847 175.900 -0.082 0.000 1.137 105 Y CA 2.202 60.324 58.100 0.037 0.000 1.163 105 Y CB 0.053 38.420 38.460 -0.155 0.000 0.988 105 Y HN -0.004 nan 8.280 nan 0.000 0.518 106 E N 0.180 120.293 120.200 -0.144 0.000 2.150 106 E HA -0.153 4.197 4.350 0.000 0.000 0.193 106 E C 2.086 178.605 176.600 -0.135 0.000 0.985 106 E CA 1.331 57.584 56.400 -0.245 0.000 0.814 106 E CB -0.149 29.495 29.700 -0.093 0.000 0.752 106 E HN 0.438 nan 8.360 nan 0.000 0.466 107 E N 0.073 120.298 120.200 0.042 0.000 2.106 107 E HA -0.136 4.214 4.350 0.000 0.000 0.192 107 E C 2.042 178.645 176.600 0.004 0.000 0.984 107 E CA 0.459 56.938 56.400 0.132 0.000 0.806 107 E CB -0.178 29.734 29.700 0.354 0.000 0.750 107 E HN 0.186 nan 8.360 nan 0.000 0.458 108 L N 1.369 122.487 121.223 -0.175 0.000 2.027 108 L HA -0.133 4.207 4.340 0.000 0.000 0.206 108 L C 2.284 178.919 176.870 -0.391 0.000 1.074 108 L CA 1.648 56.106 54.840 -0.637 0.000 0.745 108 L CB -0.265 41.234 42.059 -0.934 0.000 0.898 108 L HN -0.068 nan 8.230 nan 0.000 0.433 109 R N -0.716 119.554 120.500 -0.384 0.000 2.105 109 R HA -0.224 4.116 4.340 0.000 0.000 0.239 109 R C 2.179 178.371 176.300 -0.180 0.000 1.135 109 R CA 1.526 57.430 56.100 -0.327 0.000 0.967 109 R CB -0.308 29.702 30.300 -0.484 0.000 0.861 109 R HN 0.401 nan 8.270 nan 0.000 0.442 110 E N 1.045 121.160 120.200 -0.143 0.000 2.016 110 E HA -0.143 4.207 4.350 0.000 0.000 0.190 110 E C 1.729 178.306 176.600 -0.038 0.000 0.985 110 E CA 1.398 57.758 56.400 -0.067 0.000 0.802 110 E CB 0.013 29.693 29.700 -0.034 0.000 0.762 110 E HN 0.221 nan 8.360 nan 0.000 0.448 111 Q N -0.684 119.086 119.800 -0.050 0.000 2.500 111 Q HA -0.082 4.259 4.340 0.000 0.000 0.213 111 Q C 1.113 177.097 176.000 -0.025 0.000 0.974 111 Q CA 0.505 56.292 55.803 -0.028 0.000 0.918 111 Q CB 0.231 28.963 28.738 -0.011 0.000 0.980 111 Q HN 0.234 nan 8.270 nan 0.000 0.505 112 L N -0.777 120.438 121.223 -0.012 0.000 2.672 112 L HA 0.013 4.353 4.340 0.000 0.000 0.236 112 L C 2.210 179.249 176.870 0.282 0.000 1.092 112 L CA 0.704 55.619 54.840 0.125 0.000 0.887 112 L CB 0.070 42.199 42.059 0.117 0.000 1.168 112 L HN 0.081 nan 8.230 nan 0.000 0.502 113 S N -1.717 114.072 115.700 0.147 0.000 2.400 113 S HA -0.166 4.304 4.470 0.000 0.000 0.234 113 S C 1.131 175.911 174.600 0.300 0.000 1.049 113 S CA 1.465 59.765 58.200 0.167 0.000 1.039 113 S CB -0.390 62.845 63.200 0.058 0.000 0.856 113 S HN 0.312 nan 8.310 nan 0.000 0.465 114 S N -1.182 114.594 115.700 0.127 0.000 2.575 114 S HA 0.722 5.192 4.470 0.000 0.000 0.278 114 S C -0.764 173.629 174.600 -0.346 0.000 1.139 114 S CA -0.417 57.731 58.200 -0.087 0.000 0.954 114 S CB 1.892 65.084 63.200 -0.013 0.000 1.054 114 S HN 0.302 nan 8.310 nan 0.000 0.483 115 V N 2.669 122.108 119.914 -0.793 0.000 5.269 115 V HA 0.747 4.867 4.120 0.000 0.000 0.294 115 V C -1.241 174.545 176.094 -0.513 0.000 1.520 115 V CA -0.496 61.372 62.300 -0.720 0.000 0.796 115 V CB 1.885 33.039 31.823 -1.114 0.000 1.354 115 V HN 0.866 nan 8.190 nan 0.000 0.438 116 E N 1.176 121.544 120.200 0.281 0.000 2.311 116 E HA 0.332 4.682 4.350 0.000 0.000 0.281 116 E C -1.524 175.307 176.600 0.386 0.000 0.905 116 E CA -0.647 55.922 56.400 0.281 0.000 0.778 116 E CB 1.913 31.729 29.700 0.193 0.000 1.240 116 E HN 0.540 nan 8.360 nan 0.000 0.410 117 R N 4.471 125.157 120.500 0.310 0.000 2.368 117 R HA 0.473 4.813 4.340 0.000 0.000 0.302 117 R C -1.195 175.222 176.300 0.195 0.000 1.002 117 R CA -0.171 55.983 56.100 0.090 0.000 0.929 117 R CB 0.460 30.769 30.300 0.014 0.000 1.073 117 R HN 0.416 nan 8.270 nan 0.000 0.464 118 F N -0.286 119.617 119.950 -0.079 0.000 2.619 118 F HA 0.347 4.874 4.527 0.000 0.000 0.308 118 F C -0.863 174.874 175.800 -0.105 0.000 1.097 118 F CA -1.276 56.711 58.000 -0.020 0.000 0.953 118 F CB 1.286 40.242 39.000 -0.073 0.000 1.287 118 F HN 0.471 nan 8.300 nan 0.000 0.446 119 E N 3.434 123.535 120.200 -0.165 0.000 1.791 119 E HA 0.150 4.500 4.350 0.000 0.000 0.263 119 E C 1.165 177.485 176.600 -0.466 0.000 1.213 119 E CA -0.148 55.877 56.400 -0.624 0.000 0.991 119 E CB 0.372 29.720 29.700 -0.587 0.000 1.068 119 E HN 0.845 nan 8.360 nan 0.000 0.417 120 I N 3.736 123.831 120.570 -0.792 0.000 2.151 120 I HA -0.244 3.926 4.170 0.000 0.000 0.243 120 I C -0.147 175.471 176.117 -0.832 0.000 1.080 120 I CA 1.311 62.034 61.300 -0.961 0.000 1.339 120 I CB 0.252 37.452 38.000 -1.333 0.000 1.039 120 I HN 0.326 nan 8.210 nan 0.000 0.409 121 F N 1.469 121.243 119.950 -0.294 0.000 2.676 121 F HA 0.454 4.982 4.527 0.000 0.000 0.371 121 F C -2.383 173.279 175.800 -0.229 0.000 1.141 121 F CA -3.146 54.714 58.000 -0.234 0.000 1.133 121 F CB 0.102 39.044 39.000 -0.096 0.000 1.376 121 F HN -0.173 nan 8.300 nan 0.000 0.491 122 P HA -0.025 nan 4.420 nan 0.000 0.264 122 P C 1.071 178.335 177.300 -0.059 0.000 1.183 122 P CA 0.078 63.104 63.100 -0.124 0.000 0.763 122 P CB 0.915 32.551 31.700 -0.106 0.000 0.807 123 K N 1.732 122.133 120.400 0.002 0.000 2.218 123 K HA -0.185 4.135 4.320 0.000 0.000 0.205 123 K C 1.323 177.969 176.600 0.077 0.000 1.046 123 K CA 2.131 58.479 56.287 0.103 0.000 0.933 123 K CB -0.130 32.422 32.500 0.087 0.000 0.728 123 K HN 0.615 nan 8.250 nan 0.000 0.454 124 T N -1.916 112.641 114.554 0.005 0.000 2.837 124 T HA -0.074 4.276 4.350 0.000 0.000 0.242 124 T C 2.059 176.724 174.700 -0.059 0.000 1.044 124 T CA 1.016 63.110 62.100 -0.010 0.000 1.202 124 T CB -0.676 68.187 68.868 -0.009 0.000 0.905 124 T HN 0.242 nan 8.240 nan 0.000 0.413 125 S N 1.983 117.625 115.700 -0.097 0.000 2.399 125 S HA -0.095 4.375 4.470 0.000 0.000 0.231 125 S C 2.303 176.753 174.600 -0.251 0.000 1.022 125 S CA 1.283 59.404 58.200 -0.133 0.000 0.983 125 S CB -0.997 62.140 63.200 -0.104 0.000 0.803 125 S HN 0.438 nan 8.310 nan 0.000 0.480 126 S N 0.583 116.017 115.700 -0.443 0.000 2.371 126 S HA 0.055 4.525 4.470 0.000 0.000 0.224 126 S C 0.074 174.002 174.600 -1.121 0.000 1.029 126 S CA 0.607 58.227 58.200 -0.967 0.000 0.978 126 S CB -0.317 62.049 63.200 -1.389 0.000 0.833 126 S HN 0.840 nan 8.310 nan 0.000 0.466 127 W N 2.418 123.693 121.300 -0.042 0.000 1.967 127 W HA 0.391 5.051 4.660 0.000 0.000 0.296 127 W C -2.011 174.507 176.519 -0.002 0.000 0.817 127 W CA -1.898 55.431 57.345 -0.025 0.000 1.981 127 W CB 0.035 29.468 29.460 -0.046 0.000 2.207 127 W HN 0.146 nan 8.180 nan 0.000 0.374 128 P HA -0.142 nan 4.420 nan 0.000 0.217 128 P C 0.492 177.798 177.300 0.010 0.000 1.151 128 P CA 1.527 64.648 63.100 0.036 0.000 0.828 128 P CB 0.420 32.115 31.700 -0.008 0.000 0.788 129 N N -1.827 116.869 118.700 -0.006 0.000 2.383 129 N HA 0.009 4.750 4.740 0.000 0.000 0.192 129 N C -0.262 174.882 175.510 -0.611 0.000 1.141 129 N CA 0.130 53.033 53.050 -0.245 0.000 0.851 129 N CB -0.217 38.112 38.487 -0.264 0.000 0.976 129 N HN 0.390 nan 8.380 nan 0.000 0.465 130 H N -1.505 117.518 119.070 -0.079 0.000 2.928 130 H HA 0.209 4.765 4.556 0.000 0.000 0.371 130 H C -1.222 174.062 175.328 -0.073 0.000 1.186 130 H CA -0.976 54.972 56.048 -0.167 0.000 1.134 130 H CB 1.193 30.760 29.762 -0.325 0.000 1.824 130 H HN -0.096 nan 8.280 nan 0.000 0.554 131 D N 0.822 121.240 120.400 0.029 0.000 2.312 131 D HA 0.057 4.698 4.640 0.000 0.000 0.252 131 D C -0.036 176.261 176.300 -0.005 0.000 1.150 131 D CA -0.036 53.967 54.000 0.004 0.000 0.870 131 D CB 0.886 41.667 40.800 -0.032 0.000 1.153 131 D HN 0.607 nan 8.370 nan 0.000 0.457 132 S N 2.615 118.326 115.700 0.019 0.000 2.506 132 S HA 0.131 4.601 4.470 0.000 0.000 0.245 132 S C 0.980 175.582 174.600 0.003 0.000 1.088 132 S CA -0.631 57.582 58.200 0.021 0.000 1.099 132 S CB 0.211 63.484 63.200 0.121 0.000 0.805 132 S HN 0.585 nan 8.310 nan 0.000 0.461 133 K N 0.322 120.635 120.400 -0.145 0.000 3.410 133 K HA -0.243 4.077 4.320 0.000 0.000 0.237 133 K C 1.120 177.479 176.600 -0.402 0.000 0.961 133 K CA 1.457 57.606 56.287 -0.229 0.000 0.710 133 K CB -1.394 30.971 32.500 -0.226 0.000 1.745 133 K HN 0.681 nan 8.250 nan 0.000 0.491 134 G N 1.390 109.938 108.800 -0.420 0.000 3.392 134 G HA2 0.313 4.274 3.960 0.000 0.000 0.247 134 G HA3 0.313 4.274 3.960 0.000 0.000 0.247 134 G C 0.035 174.648 174.900 -0.479 0.000 1.161 134 G CA 0.169 44.866 45.100 -0.671 0.000 1.739 134 G HN 0.178 nan 8.290 nan 0.000 0.619 135 V N -2.644 117.046 119.914 -0.374 0.000 2.864 135 V HA 0.951 5.071 4.120 0.000 0.000 0.314 135 V C -0.350 175.701 176.094 -0.072 0.000 1.073 135 V CA -0.820 61.432 62.300 -0.081 0.000 0.956 135 V CB 1.930 33.751 31.823 -0.004 0.000 1.023 135 V HN 0.102 nan 8.190 nan 0.000 0.435 136 T N 1.320 115.967 114.554 0.156 0.000 2.864 136 T HA 0.699 5.049 4.350 0.000 0.000 0.299 136 T C 0.915 175.699 174.700 0.140 0.000 1.166 136 T CA 0.245 62.454 62.100 0.182 0.000 1.007 136 T CB 1.902 71.048 68.868 0.462 0.000 1.219 136 T HN 1.424 nan 8.240 nan 0.000 0.506 137 A N 1.381 124.256 122.820 0.093 0.000 2.067 137 A HA 0.329 4.650 4.320 0.000 0.000 0.219 137 A C 2.347 179.962 177.584 0.052 0.000 1.158 137 A CA 1.793 53.863 52.037 0.055 0.000 0.661 137 A CB -0.944 18.073 19.000 0.030 0.000 0.801 137 A HN 1.036 nan 8.150 nan 0.000 0.452 138 A N -1.394 121.469 122.820 0.071 0.000 1.969 138 A HA -0.031 4.290 4.320 0.000 0.000 0.218 138 A C 1.170 178.789 177.584 0.058 0.000 1.169 138 A CA 1.270 53.328 52.037 0.036 0.000 0.635 138 A CB -0.629 18.352 19.000 -0.030 0.000 0.810 138 A HN 0.533 nan 8.150 nan 0.000 0.445 139 c N 1.578 120.233 118.600 0.092 0.000 2.288 139 c HA 0.457 5.027 4.570 0.000 0.000 0.328 139 c C -2.658 171.462 174.090 0.051 0.000 1.071 139 c CA -1.681 54.659 56.329 0.018 0.000 1.594 139 c CB -0.141 42.309 42.510 -0.099 0.000 1.700 139 c HN 0.358 nan 8.230 nan 0.000 0.436 140 P HA 0.217 nan 4.420 nan 0.000 0.284 140 P C -0.737 176.620 177.300 0.095 0.000 1.253 140 P CA 0.322 63.459 63.100 0.060 0.000 0.800 140 P CB 0.639 32.356 31.700 0.029 0.000 0.961 141 H N 2.515 121.591 119.070 0.010 0.000 2.744 141 H HA 0.393 4.949 4.556 0.000 0.000 0.339 141 H C -0.047 175.287 175.328 0.010 0.000 1.004 141 H CA -0.344 55.710 56.048 0.009 0.000 1.257 141 H CB 1.474 31.245 29.762 0.014 0.000 1.552 141 H HN 0.660 nan 8.280 nan 0.000 0.522 142 A N 3.208 125.723 122.820 -0.509 0.000 2.640 142 A HA -0.193 4.127 4.320 0.000 0.000 0.300 142 A C 1.386 178.901 177.584 -0.115 0.000 1.499 142 A CA 1.493 53.351 52.037 -0.298 0.000 0.759 142 A CB -2.174 16.669 19.000 -0.262 0.000 1.048 142 A HN 1.840 nan 8.150 nan 0.000 0.450 143 G N -2.539 106.210 108.800 -0.084 0.000 2.371 143 G HA2 0.344 4.304 3.960 0.000 0.000 0.299 143 G HA3 0.344 4.304 3.960 0.000 0.000 0.299 143 G C 0.478 175.372 174.900 -0.010 0.000 1.014 143 G CA 1.344 46.423 45.100 -0.035 0.000 1.097 143 G HN 2.805 nan 8.290 nan 0.000 0.512 144 A N -0.277 122.550 122.820 0.012 0.000 2.594 144 A HA 0.765 5.085 4.320 0.000 0.000 0.295 144 A C 0.121 177.736 177.584 0.053 0.000 1.071 144 A CA -0.698 51.357 52.037 0.030 0.000 0.685 144 A CB 1.015 20.036 19.000 0.036 0.000 1.285 144 A HN 0.405 nan 8.150 nan 0.000 0.405 145 K N 1.052 121.477 120.400 0.042 0.000 2.466 145 K HA 0.299 4.619 4.320 0.000 0.000 0.278 145 K C 0.139 176.785 176.600 0.077 0.000 1.048 145 K CA 0.774 57.092 56.287 0.052 0.000 1.088 145 K CB 0.328 32.839 32.500 0.018 0.000 0.884 145 K HN 0.658 nan 8.250 nan 0.000 0.478 146 S N 2.725 118.493 115.700 0.115 0.000 2.688 146 S HA 0.739 5.209 4.470 0.000 0.000 0.275 146 S C -1.973 172.764 174.600 0.229 0.000 1.175 146 S CA -0.822 57.463 58.200 0.142 0.000 0.818 146 S CB 0.847 64.128 63.200 0.135 0.000 1.157 146 S HN 0.443 nan 8.310 nan 0.000 0.482 147 F N 0.369 120.310 119.950 -0.015 0.000 2.741 147 F HA 0.608 5.135 4.527 0.000 0.000 0.313 147 F C -1.603 174.149 175.800 -0.080 0.000 1.153 147 F CA -1.041 56.915 58.000 -0.075 0.000 0.931 147 F CB 0.598 39.661 39.000 0.104 0.000 1.335 147 F HN 0.717 nan 8.300 nan 0.000 0.460 148 Y N 2.888 122.824 120.300 -0.606 0.000 2.788 148 Y HA 0.100 4.650 4.550 0.000 0.000 0.341 148 Y C 1.431 177.283 175.900 -0.080 0.000 1.258 148 Y CA -0.074 57.803 58.100 -0.372 0.000 1.503 148 Y CB 0.172 38.315 38.460 -0.528 0.000 1.325 148 Y HN 0.350 nan 8.280 nan 0.000 0.614 149 K N 1.201 121.671 120.400 0.116 0.000 2.076 149 K HA -0.051 4.269 4.320 0.000 0.000 0.204 149 K C 0.781 177.518 176.600 0.229 0.000 1.051 149 K CA 0.938 57.301 56.287 0.127 0.000 0.949 149 K CB -0.239 32.266 32.500 0.007 0.000 0.726 149 K HN 0.649 nan 8.250 nan 0.000 0.443 150 N N 0.701 119.500 118.700 0.166 0.000 2.449 150 N HA 0.047 4.787 4.740 0.000 0.000 0.191 150 N C 0.064 175.660 175.510 0.143 0.000 1.161 150 N CA 0.315 53.467 53.050 0.170 0.000 0.863 150 N CB 0.289 38.828 38.487 0.087 0.000 0.980 150 N HN 0.127 nan 8.380 nan 0.000 0.458 151 L N 0.200 121.549 121.223 0.210 0.000 2.409 151 L HA 0.560 4.900 4.340 0.000 0.000 0.262 151 L C -0.734 176.379 176.870 0.405 0.000 0.992 151 L CA -0.661 54.348 54.840 0.282 0.000 0.817 151 L CB 2.638 44.898 42.059 0.335 0.000 1.350 151 L HN -0.212 nan 8.230 nan 0.000 0.411 152 I N 1.372 122.114 120.570 0.288 0.000 2.439 152 I HA 0.175 4.345 4.170 0.000 0.000 0.283 152 I C -1.103 175.063 176.117 0.081 0.000 1.023 152 I CA -0.249 61.163 61.300 0.187 0.000 1.100 152 I CB 1.839 39.881 38.000 0.070 0.000 1.238 152 I HN 0.580 nan 8.210 nan 0.000 0.445 153 W N 9.196 130.347 121.300 -0.248 0.000 2.351 153 W HA 0.275 4.935 4.660 0.000 0.000 0.421 153 W C -0.807 175.552 176.519 -0.267 0.000 1.000 153 W CA -0.893 56.199 57.345 -0.421 0.000 1.610 153 W CB -0.145 28.737 29.460 -0.964 0.000 1.700 153 W HN 0.319 nan 8.180 nan 0.000 0.351 154 L N 5.988 127.263 121.223 0.086 0.000 2.455 154 L HA 0.135 4.475 4.340 0.000 0.000 0.272 154 L C 0.370 177.422 176.870 0.304 0.000 1.174 154 L CA -0.057 54.781 54.840 -0.003 0.000 0.869 154 L CB 0.306 42.167 42.059 -0.329 0.000 1.130 154 L HN -0.056 nan 8.230 nan 0.000 0.474 155 V N 3.316 123.333 119.914 0.173 0.000 3.001 155 V HA 0.284 4.404 4.120 0.000 0.000 0.314 155 V C -0.223 176.009 176.094 0.230 0.000 1.099 155 V CA -1.160 61.258 62.300 0.196 0.000 0.989 155 V CB 2.280 33.996 31.823 -0.178 0.000 1.040 155 V HN 0.786 nan 8.190 nan 0.000 0.434 156 K N 2.440 123.020 120.400 0.300 0.000 2.527 156 K HA 0.043 4.363 4.320 0.000 0.000 0.278 156 K C -0.315 176.311 176.600 0.043 0.000 0.981 156 K CA 0.136 56.560 56.287 0.228 0.000 1.009 156 K CB 0.648 33.260 32.500 0.185 0.000 0.895 156 K HN 0.545 nan 8.250 nan 0.000 0.493 157 K N 2.463 122.850 120.400 -0.022 0.000 2.300 157 K HA 0.126 4.446 4.320 0.000 0.000 0.264 157 K C -0.331 176.245 176.600 -0.041 0.000 1.083 157 K CA 0.173 56.428 56.287 -0.053 0.000 0.958 157 K CB 0.154 32.592 32.500 -0.103 0.000 1.318 157 K HN 0.957 nan 8.250 nan 0.000 0.448 158 G N 5.098 113.881 108.800 -0.029 0.000 2.367 158 G HA2 -0.329 3.631 3.960 0.000 0.000 0.295 158 G HA3 -0.329 3.631 3.960 0.000 0.000 0.295 158 G C 0.196 175.088 174.900 -0.013 0.000 1.019 158 G CA 0.780 45.865 45.100 -0.024 0.000 1.224 158 G HN 1.154 nan 8.290 nan 0.000 0.510 159 N N -2.647 116.051 118.700 -0.003 0.000 2.778 159 N HA -0.205 4.535 4.740 0.000 0.000 0.249 159 N C -0.190 175.340 175.510 0.033 0.000 1.069 159 N CA 2.129 55.187 53.050 0.013 0.000 0.831 159 N CB -1.635 36.855 38.487 0.005 0.000 1.142 159 N HN 1.681 nan 8.380 nan 0.000 0.573 160 S N -0.607 115.113 115.700 0.032 0.000 2.594 160 S HA 0.551 5.021 4.470 0.000 0.000 0.296 160 S C -1.981 172.657 174.600 0.064 0.000 1.124 160 S CA -0.676 57.548 58.200 0.041 0.000 1.011 160 S CB 0.536 63.730 63.200 -0.009 0.000 1.016 160 S HN 0.351 nan 8.310 nan 0.000 0.485 161 Y N 7.228 127.537 120.300 0.015 0.000 2.749 161 Y HA 0.463 5.013 4.550 0.000 0.000 0.343 161 Y C -2.499 173.450 175.900 0.082 0.000 1.015 161 Y CA -2.129 56.017 58.100 0.077 0.000 1.270 161 Y CB 1.063 39.638 38.460 0.190 0.000 1.097 161 Y HN 0.473 nan 8.280 nan 0.000 0.571 162 P HA 0.080 nan 4.420 nan 0.000 0.274 162 P C -0.732 176.771 177.300 0.337 0.000 1.256 162 P CA -0.496 62.684 63.100 0.134 0.000 0.795 162 P CB 1.199 32.877 31.700 -0.037 0.000 1.038 163 K N 0.962 121.503 120.400 0.235 0.000 2.484 163 K HA 0.073 4.393 4.320 0.000 0.000 0.280 163 K C -0.282 176.447 176.600 0.214 0.000 1.013 163 K CA -0.136 56.277 56.287 0.210 0.000 1.029 163 K CB -0.178 32.416 32.500 0.157 0.000 0.902 163 K HN 0.384 nan 8.250 nan 0.000 0.481 164 L N 2.902 124.220 121.223 0.158 0.000 2.322 164 L HA 0.346 4.686 4.340 0.000 0.000 0.279 164 L C -0.962 175.967 176.870 0.099 0.000 1.036 164 L CA 0.004 54.896 54.840 0.087 0.000 0.807 164 L CB 1.731 43.713 42.059 -0.128 0.000 1.226 164 L HN 0.616 nan 8.230 nan 0.000 0.433 165 S N 3.334 119.107 115.700 0.121 0.000 2.706 165 S HA 0.552 5.022 4.470 0.000 0.000 0.270 165 S C -1.427 173.225 174.600 0.086 0.000 1.163 165 S CA -0.630 57.638 58.200 0.113 0.000 1.042 165 S CB 1.206 64.466 63.200 0.100 0.000 1.079 165 S HN 0.497 nan 8.310 nan 0.000 0.474 166 K N 1.344 121.795 120.400 0.084 0.000 2.523 166 K HA 0.806 5.126 4.320 0.000 0.000 0.257 166 K C -1.345 175.321 176.600 0.110 0.000 0.932 166 K CA -0.354 55.909 56.287 -0.041 0.000 0.812 166 K CB 1.961 34.233 32.500 -0.380 0.000 1.326 166 K HN 0.481 nan 8.250 nan 0.000 0.433 167 S N 1.276 117.108 115.700 0.220 0.000 2.569 167 S HA 0.536 5.006 4.470 0.000 0.000 0.280 167 S C -1.972 172.969 174.600 0.568 0.000 1.111 167 S CA -0.657 57.788 58.200 0.408 0.000 0.887 167 S CB 1.071 64.414 63.200 0.239 0.000 1.095 167 S HN 0.475 nan 8.310 nan 0.000 0.476 168 Y N 1.458 121.978 120.300 0.367 0.000 2.425 168 Y HA 0.591 5.141 4.550 0.000 0.000 0.344 168 Y C -0.175 175.807 175.900 0.136 0.000 0.969 168 Y CA -0.914 57.298 58.100 0.187 0.000 1.052 168 Y CB 0.803 39.276 38.460 0.022 0.000 1.215 168 Y HN 0.662 nan 8.280 nan 0.000 0.451 169 I N 3.498 123.767 120.570 -0.502 0.000 4.018 169 I HA 0.078 4.248 4.170 0.000 0.000 0.337 169 I C 0.072 175.859 176.117 -0.550 0.000 1.327 169 I CA -0.051 61.020 61.300 -0.382 0.000 1.100 169 I CB -0.196 37.703 38.000 -0.168 0.000 1.025 169 I HN 0.714 nan 8.210 nan 0.000 0.396 170 N N 3.369 121.339 118.700 -1.216 0.000 2.568 170 N HA -0.181 4.559 4.740 0.000 0.000 0.277 170 N C 0.379 175.712 175.510 -0.296 0.000 1.200 170 N CA 0.834 53.523 53.050 -0.603 0.000 0.702 170 N CB -0.465 37.957 38.487 -0.109 0.000 0.889 170 N HN 0.568 nan 8.380 nan 0.000 0.546 171 D N 0.093 120.335 120.400 -0.263 0.000 2.319 171 D HA -0.024 4.616 4.640 0.000 0.000 0.230 171 D C -0.065 176.176 176.300 -0.098 0.000 1.094 171 D CA 0.224 54.138 54.000 -0.142 0.000 0.856 171 D CB 0.204 40.934 40.800 -0.116 0.000 0.915 171 D HN 0.348 nan 8.370 nan 0.000 0.517 172 K N 0.135 120.484 120.400 -0.086 0.000 2.090 172 K HA 0.440 4.760 4.320 0.000 0.000 0.249 172 K C 0.993 177.577 176.600 -0.028 0.000 0.995 172 K CA -0.636 55.611 56.287 -0.067 0.000 0.914 172 K CB 1.335 33.794 32.500 -0.068 0.000 1.057 172 K HN 0.033 nan 8.250 nan 0.000 0.462 173 G N 1.468 110.258 108.800 -0.016 0.000 3.678 173 G HA2 0.094 4.054 3.960 0.000 0.000 0.287 173 G HA3 0.094 4.054 3.960 0.000 0.000 0.287 173 G C -0.112 174.798 174.900 0.016 0.000 1.280 173 G CA -0.187 44.912 45.100 -0.002 0.000 1.118 173 G HN 0.564 nan 8.290 nan 0.000 0.563 174 K N -1.256 119.164 120.400 0.032 0.000 2.578 174 K HA 0.420 4.740 4.320 0.000 0.000 0.287 174 K C -1.032 175.624 176.600 0.093 0.000 1.010 174 K CA -1.066 55.255 56.287 0.056 0.000 0.889 174 K CB 1.440 33.971 32.500 0.051 0.000 1.514 174 K HN -0.034 nan 8.250 nan 0.000 0.424 175 E N 0.655 120.922 120.200 0.113 0.000 2.481 175 E HA 0.089 4.439 4.350 0.000 0.000 0.263 175 E C -0.858 175.870 176.600 0.214 0.000 0.992 175 E CA -0.005 56.489 56.400 0.157 0.000 0.938 175 E CB 0.879 30.671 29.700 0.153 0.000 0.933 175 E HN 0.244 nan 8.360 nan 0.000 0.453 176 V N 4.732 124.806 119.914 0.266 0.000 2.378 176 V HA 0.123 4.243 4.120 0.000 0.000 0.288 176 V C -0.607 175.688 176.094 0.335 0.000 1.016 176 V CA -0.772 61.736 62.300 0.347 0.000 0.840 176 V CB 1.308 33.415 31.823 0.474 0.000 0.994 176 V HN 0.465 nan 8.190 nan 0.000 0.431 177 L N 7.934 129.364 121.223 0.345 0.000 2.385 177 L HA 0.448 4.788 4.340 0.000 0.000 0.281 177 L C -0.275 176.803 176.870 0.347 0.000 1.106 177 L CA 0.706 55.766 54.840 0.366 0.000 0.856 177 L CB 0.864 43.120 42.059 0.329 0.000 1.186 177 L HN 0.432 nan 8.230 nan 0.000 0.453 178 V N 6.731 126.876 119.914 0.385 0.000 2.459 178 V HA 0.520 4.640 4.120 0.000 0.000 0.295 178 V C -0.144 176.273 176.094 0.538 0.000 1.029 178 V CA -0.565 61.964 62.300 0.381 0.000 0.874 178 V CB 1.579 33.636 31.823 0.391 0.000 0.985 178 V HN 0.609 nan 8.190 nan 0.000 0.438 179 L N 4.797 126.285 121.223 0.442 0.000 2.381 179 L HA 0.837 5.177 4.340 0.000 0.000 0.268 179 L C -0.708 176.403 176.870 0.401 0.000 0.997 179 L CA -0.180 54.853 54.840 0.322 0.000 0.818 179 L CB 1.851 44.004 42.059 0.158 0.000 1.310 179 L HN 0.869 nan 8.230 nan 0.000 0.416 180 W N 0.779 122.145 121.300 0.110 0.000 3.042 180 W HA 0.912 5.572 4.660 0.000 0.000 0.342 180 W C -0.749 175.766 176.519 -0.007 0.000 1.240 180 W CA -1.198 56.181 57.345 0.056 0.000 1.166 180 W CB 1.269 30.834 29.460 0.176 0.000 1.469 180 W HN 0.633 nan 8.180 nan 0.000 0.579 181 G N 1.413 110.214 108.800 0.001 0.000 2.519 181 G HA2 0.712 4.672 3.960 0.000 0.000 0.307 181 G HA3 0.712 4.672 3.960 0.000 0.000 0.307 181 G C -1.974 172.798 174.900 -0.213 0.000 1.266 181 G CA -1.027 43.927 45.100 -0.244 0.000 0.970 181 G HN 0.449 nan 8.290 nan 0.000 0.481 182 I N 1.877 122.260 120.570 -0.312 0.000 2.411 182 I HA 0.244 4.414 4.170 0.000 0.000 0.284 182 I C -0.069 175.812 176.117 -0.393 0.000 1.012 182 I CA -0.780 60.310 61.300 -0.350 0.000 1.119 182 I CB 1.136 38.926 38.000 -0.349 0.000 1.261 182 I HN 0.586 nan 8.210 nan 0.000 0.448 183 H N 6.826 125.568 119.070 -0.547 0.000 2.548 183 H HA 0.316 4.872 4.556 0.000 0.000 0.331 183 H C -0.923 174.146 175.328 -0.431 0.000 1.093 183 H CA -0.260 55.500 56.048 -0.481 0.000 1.367 183 H CB 0.857 30.338 29.762 -0.468 0.000 1.455 183 H HN 0.496 nan 8.280 nan 0.000 0.519 184 H N 6.073 124.816 119.070 -0.545 0.000 2.866 184 H HA 0.208 4.764 4.556 0.000 0.000 0.287 184 H C -2.441 172.617 175.328 -0.450 0.000 1.106 184 H CA -1.740 54.087 56.048 -0.367 0.000 1.396 184 H CB 1.479 31.163 29.762 -0.130 0.000 1.469 184 H HN 0.549 nan 8.280 nan 0.000 0.500 185 P HA -0.073 nan 4.420 nan 0.000 0.271 185 P C 0.997 178.326 177.300 0.049 0.000 1.238 185 P CA 0.168 63.211 63.100 -0.095 0.000 0.794 185 P CB 0.981 32.703 31.700 0.036 0.000 0.959 186 S N -1.520 114.246 115.700 0.109 0.000 2.421 186 S HA 0.047 4.517 4.470 0.000 0.000 0.224 186 S C 0.786 175.427 174.600 0.069 0.000 1.035 186 S CA 0.910 59.166 58.200 0.093 0.000 0.953 186 S CB -0.848 62.415 63.200 0.105 0.000 0.810 186 S HN 0.672 nan 8.310 nan 0.000 0.497 187 T N -0.881 113.716 114.554 0.070 0.000 2.883 187 T HA 0.570 4.921 4.350 0.000 0.000 0.296 187 T C 0.785 175.517 174.700 0.053 0.000 1.117 187 T CA -0.143 61.989 62.100 0.054 0.000 1.006 187 T CB 1.688 70.584 68.868 0.047 0.000 1.191 187 T HN 0.086 nan 8.240 nan 0.000 0.508 188 S N 0.639 116.365 115.700 0.044 0.000 2.423 188 S HA 0.039 4.509 4.470 0.000 0.000 0.231 188 S C 2.315 176.937 174.600 0.036 0.000 1.014 188 S CA 0.515 58.740 58.200 0.042 0.000 0.965 188 S CB -0.903 62.319 63.200 0.036 0.000 0.785 188 S HN 1.039 nan 8.310 nan 0.000 0.495 189 A N 2.151 124.988 122.820 0.030 0.000 1.898 189 A HA -0.113 4.207 4.320 0.000 0.000 0.216 189 A C 1.929 179.521 177.584 0.013 0.000 1.181 189 A CA 1.699 53.747 52.037 0.019 0.000 0.620 189 A CB -1.005 18.006 19.000 0.017 0.000 0.819 189 A HN 0.533 nan 8.150 nan 0.000 0.442 190 D N -1.266 119.151 120.400 0.029 0.000 2.117 190 D HA -0.203 4.437 4.640 0.000 0.000 0.198 190 D C 2.105 178.408 176.300 0.005 0.000 0.982 190 D CA 1.555 55.575 54.000 0.033 0.000 0.828 190 D CB -0.078 40.777 40.800 0.092 0.000 0.967 190 D HN 0.441 nan 8.370 nan 0.000 0.464 191 Q N 0.402 120.229 119.800 0.046 0.000 2.170 191 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 191 Q C 1.969 177.984 176.000 0.025 0.000 0.976 191 Q CA 1.551 57.403 55.803 0.082 0.000 0.858 191 Q CB -0.276 28.536 28.738 0.123 0.000 0.907 191 Q HN 0.425 nan 8.270 nan 0.000 0.433 192 Q N -0.758 119.047 119.800 0.009 0.000 2.245 192 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 192 Q C 1.713 177.692 176.000 -0.036 0.000 0.955 192 Q CA 1.275 57.080 55.803 0.003 0.000 0.870 192 Q CB -0.006 28.739 28.738 0.011 0.000 0.945 192 Q HN 0.542 nan 8.270 nan 0.000 0.461 193 S N -1.019 114.639 115.700 -0.071 0.000 2.496 193 S HA -0.009 4.461 4.470 0.000 0.000 0.224 193 S C 1.530 176.026 174.600 -0.173 0.000 0.996 193 S CA 0.244 58.388 58.200 -0.094 0.000 0.927 193 S CB 0.193 63.346 63.200 -0.078 0.000 0.774 193 S HN 0.283 nan 8.310 nan 0.000 0.524 194 L N -0.790 120.252 121.223 -0.301 0.000 2.362 194 L HA 0.418 4.758 4.340 0.000 0.000 0.204 194 L C 0.917 177.459 176.870 -0.547 0.000 1.060 194 L CA 1.004 55.485 54.840 -0.599 0.000 0.827 194 L CB -0.042 41.401 42.059 -1.026 0.000 1.027 194 L HN 0.344 nan 8.230 nan 0.000 0.474 195 Y N -2.489 117.830 120.300 0.031 0.000 2.563 195 Y HA 0.308 4.858 4.550 0.000 0.000 0.250 195 Y C 1.519 177.419 175.900 0.001 0.000 1.126 195 Y CA -0.158 57.927 58.100 -0.025 0.000 1.231 195 Y CB 0.099 38.375 38.460 -0.306 0.000 1.288 195 Y HN 0.077 nan 8.280 nan 0.000 0.537 196 Q N 0.873 120.732 119.800 0.099 0.000 2.070 196 Q HA -0.279 4.061 4.340 0.000 0.000 0.177 196 Q C -0.572 175.470 176.000 0.071 0.000 2.921 196 Q CA 2.168 58.019 55.803 0.080 0.000 0.206 196 Q CB -1.599 27.202 28.738 0.105 0.000 0.258 196 Q HN 0.493 nan 8.270 nan 0.000 0.373 197 N N 1.224 119.968 118.700 0.074 0.000 2.359 197 N HA 0.230 4.970 4.740 0.000 0.000 0.261 197 N C 0.763 176.298 175.510 0.041 0.000 1.267 197 N CA 0.875 53.954 53.050 0.048 0.000 0.864 197 N CB 0.573 39.077 38.487 0.028 0.000 1.063 197 N HN 0.593 nan 8.380 nan 0.000 0.474 198 A N 2.634 125.479 122.820 0.041 0.000 1.824 198 A HA -0.165 4.155 4.320 0.000 0.000 0.215 198 A C 0.688 178.293 177.584 0.036 0.000 1.209 198 A CA 1.375 53.436 52.037 0.040 0.000 0.614 198 A CB -0.506 18.516 19.000 0.036 0.000 0.852 198 A HN 0.740 nan 8.150 nan 0.000 0.447 199 D N -0.298 120.124 120.400 0.037 0.000 2.317 199 D HA 0.451 5.091 4.640 0.000 0.000 0.234 199 D C 0.196 176.524 176.300 0.048 0.000 1.112 199 D CA 0.382 54.408 54.000 0.043 0.000 0.840 199 D CB 0.781 41.611 40.800 0.050 0.000 1.078 199 D HN 0.459 nan 8.370 nan 0.000 0.486 200 T N 0.716 115.281 114.554 0.019 0.000 2.919 200 T HA 0.705 5.055 4.350 0.000 0.000 0.282 200 T C -0.615 174.135 174.700 0.083 0.000 1.020 200 T CA -0.797 61.287 62.100 -0.026 0.000 0.994 200 T CB 1.106 69.847 68.868 -0.211 0.000 1.180 200 T HN 0.486 nan 8.240 nan 0.000 0.566 201 Y N -2.204 118.063 120.300 -0.056 0.000 2.624 201 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 201 Y C -2.106 173.798 175.900 0.007 0.000 1.155 201 Y CA -1.607 56.493 58.100 -0.000 0.000 1.046 201 Y CB 0.964 39.446 38.460 0.035 0.000 1.316 201 Y HN 0.521 nan 8.280 nan 0.000 0.457 202 V N 3.765 123.752 119.914 0.122 0.000 2.443 202 V HA 0.381 4.501 4.120 0.000 0.000 0.293 202 V C -1.277 175.044 176.094 0.379 0.000 1.021 202 V CA -0.615 61.731 62.300 0.077 0.000 0.848 202 V CB 1.309 33.106 31.823 -0.044 0.000 0.998 202 V HN 0.739 nan 8.190 nan 0.000 0.424 203 F N 5.621 125.702 119.950 0.218 0.000 2.427 203 F HA 0.761 5.288 4.527 0.000 0.000 0.346 203 F C -0.414 175.388 175.800 0.002 0.000 1.120 203 F CA -0.460 57.645 58.000 0.176 0.000 1.033 203 F CB 1.545 40.655 39.000 0.183 0.000 1.126 203 F HN 0.267 nan 8.300 nan 0.000 0.462 204 V N 5.705 125.007 119.914 -1.020 0.000 2.407 204 V HA 0.777 4.898 4.120 0.000 0.000 0.291 204 V C 0.025 175.546 176.094 -0.954 0.000 1.018 204 V CA -0.493 61.216 62.300 -0.984 0.000 0.842 204 V CB 1.123 32.355 31.823 -0.984 0.000 0.996 204 V HN 0.985 nan 8.190 nan 0.000 0.426 205 G N 2.700 111.160 108.800 -0.566 0.000 2.612 205 G HA2 0.783 4.744 3.960 0.000 0.000 0.298 205 G HA3 0.783 4.744 3.960 0.000 0.000 0.298 205 G C -0.710 174.191 174.900 0.002 0.000 1.336 205 G CA -0.019 45.022 45.100 -0.099 0.000 0.953 205 G HN 0.912 nan 8.290 nan 0.000 0.482 206 S N -0.788 114.973 115.700 0.102 0.000 2.806 206 S HA 0.606 5.076 4.470 0.000 0.000 0.306 206 S C 1.074 175.738 174.600 0.105 0.000 1.167 206 S CA 0.182 58.440 58.200 0.098 0.000 0.847 206 S CB 1.269 64.528 63.200 0.098 0.000 1.216 206 S HN 0.465 nan 8.310 nan 0.000 0.532 207 S N 0.255 116.008 115.700 0.089 0.000 2.447 207 S HA 0.066 4.537 4.470 0.000 0.000 0.233 207 S C 1.496 176.141 174.600 0.075 0.000 1.006 207 S CA 0.804 59.047 58.200 0.072 0.000 0.957 207 S CB -0.391 62.844 63.200 0.058 0.000 0.773 207 S HN 0.632 nan 8.310 nan 0.000 0.507 208 R N -1.280 119.281 120.500 0.101 0.000 2.404 208 R HA 0.295 4.635 4.340 0.000 0.000 0.237 208 R C -0.437 175.951 176.300 0.147 0.000 0.907 208 R CA 0.012 56.176 56.100 0.107 0.000 1.063 208 R CB 0.481 30.850 30.300 0.115 0.000 1.134 208 R HN 0.348 nan 8.270 nan 0.000 0.529 209 Y N -0.083 120.216 120.300 -0.002 0.000 2.499 209 Y HA 0.447 4.998 4.550 0.000 0.000 0.347 209 Y C -1.050 174.813 175.900 -0.062 0.000 0.987 209 Y CA -0.823 57.255 58.100 -0.037 0.000 1.044 209 Y CB 2.448 40.878 38.460 -0.049 0.000 1.245 209 Y HN -0.222 nan 8.280 nan 0.000 0.461 210 S N 5.533 120.883 115.700 -0.583 0.000 2.461 210 S HA 0.374 4.844 4.470 0.000 0.000 0.245 210 S C -1.925 172.303 174.600 -0.620 0.000 1.039 210 S CA -0.721 57.266 58.200 -0.357 0.000 1.077 210 S CB 0.191 63.398 63.200 0.010 0.000 1.171 210 S HN 0.689 nan 8.310 nan 0.000 0.433 211 K N 3.147 123.029 120.400 -0.864 0.000 2.565 211 K HA 0.396 4.717 4.320 0.000 0.000 0.249 211 K C -1.299 174.803 176.600 -0.830 0.000 0.958 211 K CA -0.656 55.133 56.287 -0.830 0.000 0.806 211 K CB 1.409 33.308 32.500 -1.001 0.000 1.194 211 K HN 0.505 nan 8.250 nan 0.000 0.434 212 K N 4.739 124.900 120.400 -0.398 0.000 2.240 212 K HA 0.307 4.628 4.320 0.000 0.000 0.271 212 K C -1.412 175.037 176.600 -0.253 0.000 1.018 212 K CA -0.482 55.784 56.287 -0.036 0.000 0.874 212 K CB 0.516 33.140 32.500 0.207 0.000 1.098 212 K HN 0.338 nan 8.250 nan 0.000 0.458 213 F N 3.771 123.747 119.950 0.043 0.000 2.411 213 F HA 0.366 4.893 4.527 0.000 0.000 0.352 213 F C 0.441 176.273 175.800 0.053 0.000 1.123 213 F CA -0.955 57.057 58.000 0.021 0.000 1.044 213 F CB 1.333 40.308 39.000 -0.041 0.000 1.135 213 F HN 0.129 nan 8.300 nan 0.000 0.461 214 K N 5.164 125.691 120.400 0.212 0.000 2.240 214 K HA 0.334 4.654 4.320 0.000 0.000 0.271 214 K C -2.509 174.186 176.600 0.159 0.000 1.018 214 K CA -1.763 54.616 56.287 0.154 0.000 0.874 214 K CB 1.483 34.050 32.500 0.112 0.000 1.098 214 K HN 0.291 nan 8.250 nan 0.000 0.458 215 P HA 0.046 nan 4.420 nan 0.000 0.268 215 P C -0.924 176.488 177.300 0.186 0.000 1.205 215 P CA 0.004 63.101 63.100 -0.005 0.000 0.771 215 P CB 0.644 32.239 31.700 -0.175 0.000 0.858 216 E N 2.416 122.878 120.200 0.436 0.000 2.121 216 E HA 0.328 4.678 4.350 0.000 0.000 0.255 216 E C -0.324 176.361 176.600 0.142 0.000 0.906 216 E CA -0.503 56.024 56.400 0.211 0.000 0.745 216 E CB 0.356 30.117 29.700 0.101 0.000 1.155 216 E HN 0.409 nan 8.360 nan 0.000 0.424 217 I N 3.107 123.729 120.570 0.087 0.000 2.363 217 I HA 0.296 4.467 4.170 0.000 0.000 0.292 217 I C 0.081 176.228 176.117 0.051 0.000 1.075 217 I CA 0.290 61.627 61.300 0.061 0.000 1.333 217 I CB 0.526 38.557 38.000 0.051 0.000 1.415 217 I HN 0.487 nan 8.210 nan 0.000 0.502 218 A N 6.553 129.403 122.820 0.050 0.000 2.594 218 A HA 0.643 4.963 4.320 0.000 0.000 0.296 218 A C -0.845 176.766 177.584 0.045 0.000 1.061 218 A CA -0.642 51.420 52.037 0.041 0.000 0.689 218 A CB 0.752 19.770 19.000 0.030 0.000 1.280 218 A HN 0.498 nan 8.150 nan 0.000 0.406 219 I N 1.986 122.580 120.570 0.041 0.000 2.436 219 I HA 0.292 4.463 4.170 0.000 0.000 0.289 219 I C 0.645 176.783 176.117 0.036 0.000 1.083 219 I CA 0.254 61.580 61.300 0.042 0.000 1.372 219 I CB 0.398 38.419 38.000 0.035 0.000 1.408 219 I HN 0.578 nan 8.210 nan 0.000 0.516 220 R N 6.970 127.495 120.500 0.041 0.000 2.643 220 R HA 0.505 4.845 4.340 0.000 0.000 0.272 220 R C -2.474 173.843 176.300 0.029 0.000 0.995 220 R CA -1.745 54.374 56.100 0.033 0.000 1.032 220 R CB 0.264 30.587 30.300 0.038 0.000 1.126 220 R HN 0.259 nan 8.270 nan 0.000 0.505 221 P HA -0.072 nan 4.420 nan 0.000 0.261 221 P C -0.900 176.410 177.300 0.017 0.000 1.183 221 P CA 0.207 63.318 63.100 0.019 0.000 0.761 221 P CB 0.381 32.091 31.700 0.016 0.000 0.785 222 K N 2.468 122.876 120.400 0.013 0.000 2.440 222 K HA 0.094 4.414 4.320 0.000 0.000 0.275 222 K C -0.636 175.964 176.600 -0.001 0.000 1.082 222 K CA 0.464 56.755 56.287 0.006 0.000 1.135 222 K CB -0.113 32.390 32.500 0.005 0.000 0.864 222 K HN 0.206 nan 8.250 nan 0.000 0.479 223 V N 5.837 125.743 119.914 -0.013 0.000 2.525 223 V HA 0.278 4.398 4.120 0.000 0.000 0.299 223 V C -0.005 176.064 176.094 -0.042 0.000 1.034 223 V CA -0.841 61.450 62.300 -0.014 0.000 0.863 223 V CB 1.553 33.377 31.823 0.003 0.000 0.999 223 V HN 0.911 nan 8.190 nan 0.000 0.423 224 R N 3.703 124.186 120.500 -0.028 0.000 3.264 224 R HA -0.224 4.117 4.340 0.000 0.000 0.251 224 R C 0.747 177.014 176.300 -0.055 0.000 0.971 224 R CA 0.860 56.939 56.100 -0.035 0.000 0.658 224 R CB -1.239 29.041 30.300 -0.032 0.000 1.095 224 R HN 1.041 nan 8.270 nan 0.000 0.443 225 D N -1.308 119.070 120.400 -0.036 0.000 2.758 225 D HA -0.179 4.461 4.640 0.000 0.000 0.191 225 D C -0.412 175.865 176.300 -0.039 0.000 1.036 225 D CA 1.979 55.962 54.000 -0.028 0.000 1.030 225 D CB -0.052 40.737 40.800 -0.018 0.000 1.109 225 D HN 0.410 nan 8.370 nan 0.000 0.430 226 Q N 0.517 120.263 119.800 -0.089 0.000 2.243 226 Q HA 0.306 4.647 4.340 0.000 0.000 0.252 226 Q C 1.099 177.081 176.000 -0.031 0.000 0.909 226 Q CA 0.100 55.838 55.803 -0.109 0.000 0.922 226 Q CB 1.166 29.673 28.738 -0.384 0.000 1.215 226 Q HN 0.339 nan 8.270 nan 0.000 0.427 227 E N 0.806 121.026 120.200 0.033 0.000 2.389 227 E HA 0.130 4.480 4.350 0.000 0.000 0.199 227 E C 0.720 177.380 176.600 0.099 0.000 0.978 227 E CA 0.173 56.608 56.400 0.057 0.000 0.912 227 E CB 0.690 30.424 29.700 0.058 0.000 0.907 227 E HN 0.658 nan 8.360 nan 0.000 0.494 228 G N 0.960 109.865 108.800 0.175 0.000 2.543 228 G HA2 0.410 4.370 3.960 0.000 0.000 0.290 228 G HA3 0.410 4.370 3.960 0.000 0.000 0.290 228 G C 0.021 175.123 174.900 0.336 0.000 1.310 228 G CA -0.429 44.821 45.100 0.250 0.000 1.025 228 G HN -0.126 nan 8.290 nan 0.000 0.502 229 R N -1.267 119.448 120.500 0.358 0.000 2.808 229 R HA 0.531 4.871 4.340 0.000 0.000 0.272 229 R C -1.061 175.449 176.300 0.350 0.000 0.995 229 R CA -0.881 55.455 56.100 0.394 0.000 0.917 229 R CB 2.009 32.405 30.300 0.160 0.000 1.217 229 R HN 0.575 nan 8.270 nan 0.000 0.471 230 M N 0.952 120.667 119.600 0.193 0.000 2.528 230 M HA 0.424 4.904 4.480 0.000 0.000 0.321 230 M C -1.283 174.765 176.300 -0.420 0.000 1.153 230 M CA -0.470 54.678 55.300 -0.255 0.000 0.951 230 M CB 1.791 34.044 32.600 -0.579 0.000 1.705 230 M HN 0.331 nan 8.290 nan 0.000 0.451 231 N N 2.480 120.867 118.700 -0.522 0.000 2.399 231 N HA 0.389 5.129 4.740 0.000 0.000 0.280 231 N C -2.093 172.926 175.510 -0.819 0.000 1.008 231 N CA -0.257 52.484 53.050 -0.514 0.000 0.894 231 N CB 1.129 39.579 38.487 -0.062 0.000 1.273 231 N HN 0.429 nan 8.380 nan 0.000 0.486 232 Y N 2.107 122.025 120.300 -0.636 0.000 2.341 232 Y HA 0.432 4.982 4.550 0.000 0.000 0.340 232 Y C -0.495 174.710 175.900 -1.157 0.000 0.997 232 Y CA -0.485 57.073 58.100 -0.903 0.000 1.149 232 Y CB 0.571 38.342 38.460 -1.150 0.000 1.171 232 Y HN 0.407 nan 8.280 nan 0.000 0.494 233 Y N 2.690 122.453 120.300 -0.896 0.000 2.536 233 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 233 Y C -0.437 174.806 175.900 -1.095 0.000 1.000 233 Y CA -1.639 55.844 58.100 -1.028 0.000 1.051 233 Y CB 1.858 39.476 38.460 -1.404 0.000 1.259 233 Y HN 0.675 nan 8.280 nan 0.000 0.468 234 W N 0.158 121.129 121.300 -0.548 0.000 3.032 234 W HA 0.817 5.477 4.660 0.000 0.000 0.341 234 W C -1.805 174.757 176.519 0.071 0.000 1.202 234 W CA -1.141 56.099 57.345 -0.176 0.000 1.132 234 W CB 1.588 31.075 29.460 0.044 0.000 1.465 234 W HN 0.601 nan 8.180 nan 0.000 0.576 235 T N 0.772 115.594 114.554 0.447 0.000 2.893 235 T HA 0.462 4.813 4.350 0.000 0.000 0.337 235 T C -1.938 173.018 174.700 0.427 0.000 1.587 235 T CA -0.639 61.594 62.100 0.223 0.000 1.066 235 T CB 1.214 70.060 68.868 -0.037 0.000 1.414 235 T HN 0.456 nan 8.240 nan 0.000 0.488 236 L N 3.608 125.043 121.223 0.354 0.000 2.262 236 L HA 0.565 4.906 4.340 0.000 0.000 0.288 236 L C -0.137 176.877 176.870 0.240 0.000 1.035 236 L CA -0.983 54.055 54.840 0.330 0.000 0.820 236 L CB 1.565 43.822 42.059 0.329 0.000 1.204 236 L HN 0.401 nan 8.230 nan 0.000 0.424 237 V N 3.466 123.527 119.914 0.246 0.000 2.408 237 V HA 0.100 4.220 4.120 0.000 0.000 0.267 237 V C 0.692 176.893 176.094 0.178 0.000 1.047 237 V CA -0.587 61.837 62.300 0.207 0.000 0.937 237 V CB 0.753 32.725 31.823 0.248 0.000 0.999 237 V HN 0.699 nan 8.190 nan 0.000 0.472 238 E N 6.609 126.890 120.200 0.135 0.000 2.467 238 E HA -0.011 4.340 4.350 0.000 0.000 0.264 238 E C -1.318 175.330 176.600 0.080 0.000 1.020 238 E CA -1.122 55.340 56.400 0.104 0.000 0.945 238 E CB 0.604 30.354 29.700 0.084 0.000 0.942 238 E HN 0.438 nan 8.360 nan 0.000 0.449 239 P HA -0.228 nan 4.420 nan 0.000 0.222 239 P C 0.727 178.032 177.300 0.008 0.000 1.154 239 P CA 1.854 64.977 63.100 0.038 0.000 0.874 239 P CB 0.161 31.880 31.700 0.031 0.000 0.787 240 G N -2.697 106.106 108.800 0.006 0.000 3.735 240 G HA2 0.070 4.031 3.960 0.000 0.000 0.283 240 G HA3 0.070 4.031 3.960 0.000 0.000 0.283 240 G C -0.353 174.536 174.900 -0.018 0.000 1.007 240 G CA -0.032 45.056 45.100 -0.019 0.000 0.821 240 G HN 0.139 nan 8.290 nan 0.000 0.505 241 D N 0.796 121.198 120.400 0.003 0.000 2.312 241 D HA 0.370 5.010 4.640 0.000 0.000 0.248 241 D C -0.090 176.215 176.300 0.008 0.000 1.086 241 D CA -0.194 53.820 54.000 0.022 0.000 0.948 241 D CB 1.193 42.029 40.800 0.060 0.000 1.162 241 D HN -0.029 nan 8.370 nan 0.000 0.446 242 K N 2.306 122.726 120.400 0.034 0.000 2.182 242 K HA 0.499 4.820 4.320 0.000 0.000 0.262 242 K C -1.010 175.654 176.600 0.106 0.000 0.957 242 K CA -0.769 55.551 56.287 0.054 0.000 0.842 242 K CB 1.181 33.709 32.500 0.048 0.000 1.099 242 K HN 0.478 nan 8.250 nan 0.000 0.438 243 I N 2.684 123.359 120.570 0.175 0.000 2.406 243 I HA 0.226 4.396 4.170 0.000 0.000 0.290 243 I C -0.931 175.317 176.117 0.219 0.000 0.999 243 I CA -0.250 61.150 61.300 0.166 0.000 1.124 243 I CB 1.992 40.120 38.000 0.213 0.000 1.289 243 I HN 0.580 nan 8.210 nan 0.000 0.441 244 T N 6.629 121.216 114.554 0.055 0.000 2.829 244 T HA 0.576 4.926 4.350 0.000 0.000 0.280 244 T C -1.185 173.418 174.700 -0.162 0.000 0.999 244 T CA -0.247 61.914 62.100 0.103 0.000 0.983 244 T CB 0.472 69.427 68.868 0.144 0.000 0.968 244 T HN 0.319 nan 8.240 nan 0.000 0.446 245 F N 3.248 123.200 119.950 0.003 0.000 2.427 245 F HA 0.481 5.009 4.527 0.000 0.000 0.348 245 F C 0.495 176.293 175.800 -0.004 0.000 1.125 245 F CA -0.834 57.114 58.000 -0.086 0.000 0.989 245 F CB 1.734 40.642 39.000 -0.153 0.000 1.165 245 F HN 0.521 nan 8.300 nan 0.000 0.442 246 E N 2.934 123.228 120.200 0.156 0.000 2.220 246 E HA 0.770 5.120 4.350 0.000 0.000 0.256 246 E C -1.596 175.010 176.600 0.010 0.000 0.881 246 E CA -0.541 55.957 56.400 0.164 0.000 0.766 246 E CB 1.329 31.215 29.700 0.311 0.000 1.187 246 E HN 0.734 nan 8.360 nan 0.000 0.419 247 A N 2.261 125.006 122.820 -0.125 0.000 2.539 247 A HA 0.516 4.836 4.320 0.000 0.000 0.296 247 A C 0.102 177.509 177.584 -0.296 0.000 1.073 247 A CA -0.524 51.304 52.037 -0.349 0.000 0.700 247 A CB 1.692 20.551 19.000 -0.235 0.000 1.296 247 A HN 0.577 nan 8.150 nan 0.000 0.405 248 T N -1.892 112.356 114.554 -0.510 0.000 3.085 248 T HA 0.570 4.920 4.350 0.000 0.000 0.264 248 T C 0.667 174.980 174.700 -0.645 0.000 1.019 248 T CA 0.522 62.447 62.100 -0.292 0.000 0.910 248 T CB -0.107 68.620 68.868 -0.236 0.000 1.059 248 T HN 2.399 nan 8.240 nan 0.000 0.542 249 G N 0.823 109.088 108.800 -0.892 0.000 2.350 249 G HA2 0.342 4.302 3.960 0.000 0.000 0.304 249 G HA3 0.342 4.302 3.960 0.000 0.000 0.304 249 G C -0.580 173.690 174.900 -1.050 0.000 1.421 249 G CA -0.326 43.951 45.100 -1.372 0.000 0.934 249 G HN 0.095 nan 8.290 nan 0.000 0.632 250 N N -2.704 115.041 118.700 -1.590 0.000 2.909 250 N HA -0.180 4.560 4.740 0.000 0.000 0.242 250 N C 0.109 175.332 175.510 -0.477 0.000 0.975 250 N CA 1.270 53.771 53.050 -0.915 0.000 0.921 250 N CB -0.842 37.273 38.487 -0.621 0.000 1.112 250 N HN 1.061 nan 8.380 nan 0.000 0.581 251 L N 1.155 122.148 121.223 -0.384 0.000 2.268 251 L HA 0.433 4.773 4.340 0.000 0.000 0.289 251 L C -0.413 176.345 176.870 -0.187 0.000 1.064 251 L CA -0.653 54.043 54.840 -0.240 0.000 0.824 251 L CB 1.018 42.953 42.059 -0.206 0.000 1.202 251 L HN -0.025 nan 8.230 nan 0.000 0.433 252 V N 6.914 126.728 119.914 -0.166 0.000 2.338 252 V HA 0.164 4.284 4.120 0.000 0.000 0.255 252 V C 0.543 176.628 176.094 -0.015 0.000 1.082 252 V CA -0.241 61.998 62.300 -0.102 0.000 0.951 252 V CB 0.981 32.715 31.823 -0.149 0.000 1.102 252 V HN 0.566 nan 8.190 nan 0.000 0.489 253 V N 9.029 128.863 119.914 -0.133 0.000 2.881 253 V HA 0.283 4.404 4.120 0.000 0.000 0.303 253 V C -1.940 174.122 176.094 -0.054 0.000 1.070 253 V CA -1.512 60.645 62.300 -0.239 0.000 1.074 253 V CB 2.090 33.519 31.823 -0.658 0.000 1.012 253 V HN 0.694 nan 8.190 nan 0.000 0.482 254 P HA 0.328 nan 4.420 nan 0.000 0.280 254 P C -0.157 177.203 177.300 0.100 0.000 1.244 254 P CA -0.190 62.934 63.100 0.039 0.000 0.784 254 P CB 0.903 32.586 31.700 -0.029 0.000 0.913 255 R N 2.322 122.828 120.500 0.010 0.000 2.119 255 R HA 0.162 4.502 4.340 0.000 0.000 0.202 255 R C -0.224 175.806 176.300 -0.451 0.000 1.114 255 R CA 0.451 56.494 56.100 -0.095 0.000 1.089 255 R CB 0.226 30.521 30.300 -0.008 0.000 1.000 255 R HN 0.399 nan 8.270 nan 0.000 0.487 256 Y N 0.323 120.444 120.300 -0.299 0.000 2.335 256 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 256 Y C 0.082 175.482 175.900 -0.832 0.000 0.977 256 Y CA -0.788 56.968 58.100 -0.573 0.000 1.114 256 Y CB 2.071 40.235 38.460 -0.493 0.000 1.182 256 Y HN 0.182 nan 8.280 nan 0.000 0.463 257 A N 2.841 125.014 122.820 -1.079 0.000 2.312 257 A HA 0.901 5.221 4.320 0.000 0.000 0.310 257 A C -1.756 175.128 177.584 -1.166 0.000 1.139 257 A CA -0.629 50.789 52.037 -1.031 0.000 0.886 257 A CB 0.818 19.172 19.000 -1.077 0.000 1.350 257 A HN 0.585 nan 8.150 nan 0.000 0.479 258 F N -0.260 119.636 119.950 -0.090 0.000 2.553 258 F HA 0.573 5.100 4.527 0.000 0.000 0.335 258 F C 0.547 176.525 175.800 0.296 0.000 1.148 258 F CA -0.452 57.626 58.000 0.130 0.000 0.963 258 F CB 1.742 40.782 39.000 0.065 0.000 1.217 258 F HN 0.640 nan 8.300 nan 0.000 0.441 259 A N 6.507 129.645 122.820 0.530 0.000 2.362 259 A HA 0.807 5.127 4.320 0.000 0.000 0.276 259 A C -0.189 177.542 177.584 0.246 0.000 1.153 259 A CA -0.201 52.040 52.037 0.340 0.000 0.813 259 A CB 0.126 19.240 19.000 0.190 0.000 1.081 259 A HN 0.868 nan 8.150 nan 0.000 0.507 260 M N 0.956 120.665 119.600 0.181 0.000 2.578 260 M HA 0.703 5.183 4.480 0.000 0.000 0.276 260 M C -1.661 174.673 176.300 0.056 0.000 1.245 260 M CA -0.677 54.687 55.300 0.105 0.000 0.871 260 M CB 2.075 34.741 32.600 0.111 0.000 1.722 260 M HN 0.319 nan 8.290 nan 0.000 0.473 261 E N 2.190 122.387 120.200 -0.005 0.000 2.235 261 E HA 0.427 4.777 4.350 0.000 0.000 0.252 261 E C -1.267 175.294 176.600 -0.064 0.000 0.886 261 E CA -0.431 55.958 56.400 -0.018 0.000 0.767 261 E CB 2.160 31.849 29.700 -0.019 0.000 1.205 261 E HN 0.651 nan 8.360 nan 0.000 0.421 262 R N 1.994 122.471 120.500 -0.038 0.000 2.570 262 R HA 0.122 4.463 4.340 0.000 0.000 0.277 262 R C 0.850 177.111 176.300 -0.064 0.000 1.039 262 R CA 0.030 56.096 56.100 -0.057 0.000 1.065 262 R CB 0.705 31.000 30.300 -0.009 0.000 0.964 262 R HN 0.397 nan 8.270 nan 0.000 0.428 263 N N 0.665 119.310 118.700 -0.092 0.000 2.381 263 N HA 0.080 4.820 4.740 0.000 0.000 0.289 263 N C 1.048 176.537 175.510 -0.036 0.000 1.288 263 N CA 0.436 53.443 53.050 -0.072 0.000 0.960 263 N CB 0.550 38.979 38.487 -0.097 0.000 1.116 263 N HN 0.554 nan 8.380 nan 0.000 0.557 264 A N -0.260 122.544 122.820 -0.026 0.000 1.848 264 A HA 0.103 4.423 4.320 0.000 0.000 0.217 264 A C 0.821 178.401 177.584 -0.007 0.000 1.220 264 A CA 2.060 54.089 52.037 -0.012 0.000 0.645 264 A CB -1.118 17.875 19.000 -0.011 0.000 0.842 264 A HN 0.782 nan 8.150 nan 0.000 0.451 265 G N -3.556 105.240 108.800 -0.007 0.000 2.219 265 G HA2 0.598 4.559 3.960 0.000 0.000 0.304 265 G HA3 0.598 4.559 3.960 0.000 0.000 0.304 265 G C -0.471 174.427 174.900 -0.002 0.000 1.712 265 G CA 0.091 45.190 45.100 -0.002 0.000 0.905 265 G HN 1.401 nan 8.290 nan 0.000 0.706 266 G N -0.521 108.292 108.800 0.022 0.000 2.749 266 G HA2 0.753 4.714 3.960 0.000 0.000 0.300 266 G HA3 0.753 4.714 3.960 0.000 0.000 0.300 266 G C -1.592 173.323 174.900 0.025 0.000 1.352 266 G CA -0.764 44.334 45.100 -0.003 0.000 0.789 266 G HN 0.901 nan 8.290 nan 0.000 0.509 267 I N 0.631 121.183 120.570 -0.029 0.000 2.418 267 I HA 0.393 4.563 4.170 0.000 0.000 0.287 267 I C -0.304 175.778 176.117 -0.058 0.000 1.008 267 I CA -0.373 60.897 61.300 -0.049 0.000 1.104 267 I CB 1.995 39.921 38.000 -0.123 0.000 1.264 267 I HN 0.220 nan 8.210 nan 0.000 0.438 268 I N 6.841 127.400 120.570 -0.018 0.000 2.352 268 I HA 0.250 4.420 4.170 0.000 0.000 0.290 268 I C -0.365 175.694 176.117 -0.096 0.000 1.036 268 I CA -0.396 60.870 61.300 -0.058 0.000 1.336 268 I CB 0.845 38.839 38.000 -0.009 0.000 1.407 268 I HN 0.426 nan 8.210 nan 0.000 0.497 269 I N 7.147 127.657 120.570 -0.101 0.000 2.287 269 I HA 0.167 4.337 4.170 0.000 0.000 0.290 269 I C 0.206 176.278 176.117 -0.075 0.000 1.069 269 I CA 0.493 61.736 61.300 -0.094 0.000 1.237 269 I CB 0.285 38.239 38.000 -0.077 0.000 1.418 269 I HN 0.565 nan 8.210 nan 0.000 0.481 270 S N 2.436 118.094 115.700 -0.069 0.000 2.550 270 S HA 0.426 4.897 4.470 0.000 0.000 0.270 270 S C -0.295 174.304 174.600 -0.001 0.000 1.145 270 S CA -0.902 57.276 58.200 -0.036 0.000 0.852 270 S CB 1.956 65.131 63.200 -0.043 0.000 1.119 270 S HN 0.434 nan 8.310 nan 0.000 0.465 271 D N 1.746 122.155 120.400 0.015 0.000 2.342 271 D HA 0.136 4.777 4.640 0.000 0.000 0.221 271 D C 0.391 176.720 176.300 0.049 0.000 1.101 271 D CA 0.440 54.461 54.000 0.036 0.000 0.837 271 D CB 0.472 41.286 40.800 0.024 0.000 0.938 271 D HN 0.801 nan 8.370 nan 0.000 0.508 272 T N 0.201 114.784 114.554 0.048 0.000 2.897 272 T HA 0.392 4.742 4.350 0.000 0.000 0.294 272 T C -2.317 172.443 174.700 0.100 0.000 1.004 272 T CA -1.481 60.655 62.100 0.060 0.000 1.106 272 T CB 1.959 70.846 68.868 0.031 0.000 0.949 272 T HN -0.129 nan 8.240 nan 0.000 0.520 273 P HA 0.339 nan 4.420 nan 0.000 0.278 273 P C -0.595 176.836 177.300 0.218 0.000 1.258 273 P CA -0.736 62.450 63.100 0.142 0.000 0.811 273 P CB 1.032 32.828 31.700 0.161 0.000 1.063 274 V N 2.442 122.436 119.914 0.134 0.000 2.383 274 V HA 0.326 4.446 4.120 0.000 0.000 0.275 274 V C -0.749 175.394 176.094 0.082 0.000 1.036 274 V CA -0.055 62.325 62.300 0.133 0.000 0.889 274 V CB -0.277 31.587 31.823 0.067 0.000 0.985 274 V HN 0.524 nan 8.190 nan 0.000 0.459 275 H N 3.116 122.195 119.070 0.015 0.000 2.737 275 H HA 0.385 4.941 4.556 0.000 0.000 0.358 275 H C 0.615 175.951 175.328 0.013 0.000 1.187 275 H CA -0.072 55.981 56.048 0.009 0.000 1.221 275 H CB 1.483 31.255 29.762 0.016 0.000 1.799 275 H HN 0.740 nan 8.280 nan 0.000 0.568 276 D N 0.073 120.546 120.400 0.122 0.000 2.265 276 D HA -0.125 4.515 4.640 0.000 0.000 0.208 276 D C 0.320 176.667 176.300 0.078 0.000 0.977 276 D CA 0.718 54.761 54.000 0.071 0.000 0.871 276 D CB -0.011 40.817 40.800 0.047 0.000 0.925 276 D HN 0.576 nan 8.370 nan 0.000 0.485 277 c N 0.026 118.686 118.600 0.099 0.000 2.893 277 c HA 0.131 4.701 4.570 0.000 0.000 0.388 277 c C 0.380 174.508 174.090 0.065 0.000 1.244 277 c CA -1.109 55.263 56.329 0.072 0.000 1.923 277 c CB -0.436 42.110 42.510 0.061 0.000 2.654 277 c HN 0.455 nan 8.230 nan 0.000 0.717 278 N N 0.301 119.031 118.700 0.049 0.000 2.454 278 N HA 0.622 5.362 4.740 0.000 0.000 0.291 278 N C -0.674 174.856 175.510 0.034 0.000 1.079 278 N CA 0.101 53.179 53.050 0.046 0.000 0.893 278 N CB 2.019 40.529 38.487 0.037 0.000 1.512 278 N HN 1.119 nan 8.380 nan 0.000 0.497 279 T N -1.165 113.408 114.554 0.032 0.000 2.907 279 T HA 0.427 4.777 4.350 0.000 0.000 0.290 279 T C 1.040 175.742 174.700 0.003 0.000 1.066 279 T CA -0.240 61.869 62.100 0.014 0.000 1.012 279 T CB 1.193 70.065 68.868 0.007 0.000 1.184 279 T HN 0.420 nan 8.240 nan 0.000 0.522 280 T N -2.728 111.822 114.554 -0.007 0.000 3.051 280 T HA 0.207 4.557 4.350 0.000 0.000 0.255 280 T C 0.683 175.363 174.700 -0.033 0.000 1.085 280 T CA -0.046 62.044 62.100 -0.016 0.000 1.109 280 T CB -0.303 68.557 68.868 -0.013 0.000 0.921 280 T HN 0.797 nan 8.240 nan 0.000 0.488 281 c N 1.750 120.327 118.600 -0.038 0.000 2.547 281 c HA 0.787 5.358 4.570 0.000 0.000 0.313 281 c C -1.343 172.697 174.090 -0.083 0.000 1.191 281 c CA -0.598 55.696 56.329 -0.058 0.000 1.474 281 c CB 1.327 43.817 42.510 -0.034 0.000 2.081 281 c HN 0.602 nan 8.230 nan 0.000 0.476 282 Q N 2.540 122.251 119.800 -0.148 0.000 2.353 282 Q HA 0.740 5.080 4.340 0.000 0.000 0.268 282 Q C -0.753 175.117 176.000 -0.215 0.000 1.045 282 Q CA 0.110 55.788 55.803 -0.208 0.000 0.811 282 Q CB 2.150 30.644 28.738 -0.407 0.000 1.305 282 Q HN 0.828 nan 8.270 nan 0.000 0.447 283 T N 4.298 118.730 114.554 -0.204 0.000 2.906 283 T HA 0.466 4.817 4.350 0.000 0.000 0.295 283 T C -2.242 172.267 174.700 -0.318 0.000 1.061 283 T CA -1.664 60.275 62.100 -0.269 0.000 1.000 283 T CB 1.507 70.267 68.868 -0.180 0.000 1.103 283 T HN 0.414 nan 8.240 nan 0.000 0.486 284 P HA 0.093 nan 4.420 nan 0.000 0.236 284 P C 0.789 177.954 177.300 -0.225 0.000 1.172 284 P CA 0.740 63.633 63.100 -0.346 0.000 0.759 284 P CB 0.286 31.721 31.700 -0.442 0.000 0.843 285 K N -1.220 119.026 120.400 -0.257 0.000 2.370 285 K HA 0.326 4.646 4.320 0.000 0.000 0.194 285 K C 0.768 177.152 176.600 -0.360 0.000 1.070 285 K CA 0.544 56.663 56.287 -0.281 0.000 0.998 285 K CB 0.623 32.898 32.500 -0.375 0.000 0.911 285 K HN 0.163 nan 8.250 nan 0.000 0.533 286 G N -0.198 108.434 108.800 -0.281 0.000 2.343 286 G HA2 0.386 4.346 3.960 0.000 0.000 0.289 286 G HA3 0.386 4.346 3.960 0.000 0.000 0.289 286 G C -1.861 173.011 174.900 -0.048 0.000 1.295 286 G CA -0.421 44.633 45.100 -0.076 0.000 0.869 286 G HN 0.160 nan 8.290 nan 0.000 0.522 287 A N -0.641 122.201 122.820 0.036 0.000 2.311 287 A HA 0.916 5.236 4.320 0.000 0.000 0.334 287 A C 0.118 177.735 177.584 0.056 0.000 1.139 287 A CA -0.313 51.735 52.037 0.018 0.000 0.830 287 A CB 0.695 19.702 19.000 0.011 0.000 1.234 287 A HN 1.837 nan 8.150 nan 0.000 0.483 288 I N -1.156 119.433 120.570 0.032 0.000 2.646 288 I HA 0.469 4.639 4.170 0.000 0.000 0.299 288 I C -0.809 175.322 176.117 0.023 0.000 1.036 288 I CA -0.978 60.349 61.300 0.045 0.000 1.074 288 I CB 2.114 40.150 38.000 0.060 0.000 1.258 288 I HN 0.399 nan 8.210 nan 0.000 0.430 289 N N 3.995 122.709 118.700 0.024 0.000 2.521 289 N HA 0.084 4.824 4.740 0.000 0.000 0.236 289 N C 0.466 175.980 175.510 0.007 0.000 1.067 289 N CA -0.000 53.057 53.050 0.012 0.000 0.939 289 N CB 1.221 39.714 38.487 0.011 0.000 1.201 289 N HN 0.815 nan 8.380 nan 0.000 0.511 290 T N -1.434 113.119 114.554 -0.002 0.000 3.953 290 T HA -0.030 4.320 4.350 0.000 0.000 0.236 290 T C 1.461 176.147 174.700 -0.024 0.000 0.861 290 T CA -0.172 61.920 62.100 -0.013 0.000 0.909 290 T CB -0.151 68.706 68.868 -0.019 0.000 1.240 290 T HN 0.220 nan 8.240 nan 0.000 0.683 291 S N 0.741 116.430 115.700 -0.018 0.000 2.388 291 S HA 0.208 4.678 4.470 0.000 0.000 0.223 291 S C 0.829 175.406 174.600 -0.038 0.000 1.034 291 S CA -0.252 57.934 58.200 -0.023 0.000 0.963 291 S CB -0.368 62.824 63.200 -0.013 0.000 0.827 291 S HN 0.674 nan 8.310 nan 0.000 0.481 292 L N 2.187 123.389 121.223 -0.035 0.000 2.418 292 L HA 0.315 4.655 4.340 0.000 0.000 0.265 292 L C -1.242 175.549 176.870 -0.131 0.000 1.143 292 L CA -1.593 53.215 54.840 -0.053 0.000 0.809 292 L CB 0.424 42.481 42.059 -0.003 0.000 1.124 292 L HN 0.148 nan 8.230 nan 0.000 0.456 293 P HA 0.007 nan 4.420 nan 0.000 0.227 293 P C -0.279 176.591 177.300 -0.716 0.000 1.161 293 P CA 0.986 63.746 63.100 -0.567 0.000 0.788 293 P CB 0.292 31.480 31.700 -0.854 0.000 0.822 294 F N -0.373 119.578 119.950 0.001 0.000 2.611 294 F HA 0.682 5.210 4.527 0.001 0.000 0.324 294 F C 0.388 176.190 175.800 0.005 0.000 1.061 294 F CA -0.965 57.032 58.000 -0.005 0.000 0.954 294 F CB 1.332 40.316 39.000 -0.027 0.000 1.301 294 F HN -0.294 nan 8.300 nan 0.000 0.482 295 Q N 2.000 121.924 119.800 0.207 0.000 2.353 295 Q HA 0.262 4.602 4.340 0.000 0.000 0.275 295 Q C -1.615 174.447 176.000 0.103 0.000 1.029 295 Q CA -0.533 55.357 55.803 0.146 0.000 0.848 295 Q CB 2.101 30.931 28.738 0.153 0.000 1.390 295 Q HN 0.880 nan 8.270 nan 0.000 0.401 296 N N 4.604 123.357 118.700 0.088 0.000 2.200 296 N HA 0.070 4.811 4.740 0.000 0.000 0.224 296 N C 0.919 176.573 175.510 0.240 0.000 1.179 296 N CA -0.114 52.958 53.050 0.037 0.000 0.877 296 N CB 0.393 38.849 38.487 -0.051 0.000 1.072 296 N HN 0.513 nan 8.380 nan 0.000 0.519 297 I N 0.313 121.042 120.570 0.265 0.000 2.090 297 I HA -0.088 4.082 4.170 0.000 0.000 0.236 297 I C 0.416 176.672 176.117 0.233 0.000 1.064 297 I CA 1.423 62.865 61.300 0.237 0.000 1.324 297 I CB -0.736 37.385 38.000 0.202 0.000 1.044 297 I HN 0.266 nan 8.210 nan 0.000 0.399 298 H N 0.375 119.507 119.070 0.102 0.000 3.086 298 H HA 0.180 4.736 4.556 0.000 0.000 0.353 298 H C -2.116 172.937 175.328 -0.458 0.000 1.134 298 H CA -1.014 54.931 56.048 -0.171 0.000 1.248 298 H CB 2.909 32.580 29.762 -0.152 0.000 1.878 298 H HN -0.189 nan 8.280 nan 0.000 0.527 299 P HA 0.007 nan 4.420 nan 0.000 0.222 299 P C 0.449 177.653 177.300 -0.160 0.000 1.153 299 P CA 0.487 63.118 63.100 -0.781 0.000 0.798 299 P CB 0.882 32.026 31.700 -0.927 0.000 0.796 300 I N 1.613 122.242 120.570 0.098 0.000 2.281 300 I HA 0.154 4.324 4.170 0.000 0.000 0.293 300 I C 0.803 176.845 176.117 -0.126 0.000 1.085 300 I CA 0.199 61.488 61.300 -0.018 0.000 1.257 300 I CB 0.426 38.413 38.000 -0.023 0.000 1.430 300 I HN -0.055 nan 8.210 nan 0.000 0.489 301 T N 4.298 118.791 114.554 -0.102 0.000 2.916 301 T HA 0.833 5.184 4.350 0.000 0.000 0.292 301 T C -0.455 174.164 174.700 -0.135 0.000 1.055 301 T CA -0.765 61.260 62.100 -0.125 0.000 1.009 301 T CB 1.602 70.433 68.868 -0.062 0.000 1.118 301 T HN 0.172 nan 8.240 nan 0.000 0.497 302 I N 1.272 121.734 120.570 -0.180 0.000 2.498 302 I HA 0.700 4.870 4.170 0.000 0.000 0.290 302 I C 0.749 176.773 176.117 -0.154 0.000 1.032 302 I CA -0.301 60.888 61.300 -0.184 0.000 1.073 302 I CB 1.558 39.386 38.000 -0.287 0.000 1.251 302 I HN 1.329 nan 8.210 nan 0.000 0.426 303 G N 4.795 113.535 108.800 -0.100 0.000 2.483 303 G HA2 -0.110 3.850 3.960 0.000 0.000 0.521 303 G HA3 -0.110 3.850 3.960 0.000 0.000 0.521 303 G C -1.000 173.872 174.900 -0.047 0.000 1.278 303 G CA -1.008 44.050 45.100 -0.070 0.000 0.965 303 G HN 0.548 nan 8.290 nan 0.000 0.504 304 K N 0.226 120.605 120.400 -0.035 0.000 2.262 304 K HA 0.466 4.786 4.320 0.000 0.000 0.288 304 K C -0.171 176.413 176.600 -0.027 0.000 1.090 304 K CA -0.150 56.121 56.287 -0.028 0.000 0.918 304 K CB 0.221 32.706 32.500 -0.024 0.000 1.139 304 K HN 0.559 nan 8.250 nan 0.000 0.462 305 c N 3.522 122.109 118.600 -0.023 0.000 2.470 305 c HA 0.542 5.112 4.570 0.000 0.000 0.341 305 c C -2.094 171.991 174.090 -0.009 0.000 1.190 305 c CA -1.771 54.551 56.329 -0.012 0.000 1.904 305 c CB 1.066 43.574 42.510 -0.004 0.000 2.354 305 c HN 0.625 nan 8.230 nan 0.000 0.509 306 P HA 0.245 nan 4.420 nan 0.000 0.276 306 P C -0.878 176.456 177.300 0.057 0.000 1.244 306 P CA -0.411 62.681 63.100 -0.013 0.000 0.801 306 P CB 0.412 32.108 31.700 -0.007 0.000 1.006 307 K N 1.217 121.660 120.400 0.072 0.000 2.382 307 K HA 0.067 4.387 4.320 0.000 0.000 0.275 307 K C -0.245 176.504 176.600 0.248 0.000 1.009 307 K CA 0.008 56.400 56.287 0.175 0.000 0.970 307 K CB -0.017 32.616 32.500 0.223 0.000 0.934 307 K HN 0.530 nan 8.250 nan 0.000 0.479 308 Y N 2.156 122.520 120.300 0.106 0.000 2.359 308 Y HA 0.230 4.780 4.550 0.000 0.000 0.334 308 Y C -0.536 175.404 175.900 0.066 0.000 1.058 308 Y CA -0.301 57.847 58.100 0.080 0.000 1.244 308 Y CB 0.754 39.244 38.460 0.050 0.000 1.187 308 Y HN 0.196 nan 8.280 nan 0.000 0.510 309 V N 7.216 126.772 119.914 -0.596 0.000 2.823 309 V HA 0.255 4.375 4.120 0.000 0.000 0.312 309 V C 0.261 175.939 176.094 -0.693 0.000 1.072 309 V CA -1.192 60.812 62.300 -0.493 0.000 0.937 309 V CB 2.137 33.779 31.823 -0.301 0.000 1.013 309 V HN 0.751 nan 8.190 nan 0.000 0.430 310 K N 0.972 121.113 120.400 -0.432 0.000 2.505 310 K HA 0.197 4.517 4.320 0.000 0.000 0.192 310 K C 0.596 177.079 176.600 -0.195 0.000 1.025 310 K CA -0.021 56.093 56.287 -0.288 0.000 1.086 310 K CB 0.213 32.622 32.500 -0.151 0.000 0.840 310 K HN 0.660 nan 8.250 nan 0.000 0.514 311 S N 0.069 115.644 115.700 -0.207 0.000 2.585 311 S HA -0.009 4.461 4.470 0.000 0.000 0.273 311 S C 1.343 175.882 174.600 -0.102 0.000 1.339 311 S CA -0.193 57.920 58.200 -0.145 0.000 1.028 311 S CB 1.380 64.484 63.200 -0.161 0.000 0.906 311 S HN 0.403 nan 8.310 nan 0.000 0.528 312 T N -1.305 113.208 114.554 -0.069 0.000 3.015 312 T HA 0.260 4.610 4.350 0.000 0.000 0.250 312 T C 0.034 174.715 174.700 -0.031 0.000 1.057 312 T CA -0.134 61.942 62.100 -0.041 0.000 1.066 312 T CB -0.251 68.598 68.868 -0.032 0.000 0.959 312 T HN 0.683 nan 8.240 nan 0.000 0.488 313 K N 0.303 120.679 120.400 -0.039 0.000 2.572 313 K HA 0.628 4.949 4.320 0.000 0.000 0.263 313 K C -1.866 174.713 176.600 -0.036 0.000 0.932 313 K CA -0.988 55.283 56.287 -0.026 0.000 0.838 313 K CB 1.225 33.713 32.500 -0.019 0.000 1.366 313 K HN 0.056 nan 8.250 nan 0.000 0.425 314 L N 3.025 124.238 121.223 -0.017 0.000 2.448 314 L HA 0.362 4.703 4.340 0.000 0.000 0.257 314 L C -0.858 176.020 176.870 0.013 0.000 1.504 314 L CA -0.609 54.221 54.840 -0.017 0.000 0.852 314 L CB 0.984 43.027 42.059 -0.027 0.000 1.051 314 L HN 0.700 nan 8.230 nan 0.000 0.518 315 R N 1.084 121.589 120.500 0.007 0.000 2.255 315 R HA 0.550 4.891 4.340 0.000 0.000 0.326 315 R C -0.934 175.378 176.300 0.020 0.000 0.986 315 R CA -0.834 55.278 56.100 0.019 0.000 0.847 315 R CB 2.131 32.443 30.300 0.020 0.000 1.111 315 R HN 0.165 nan 8.270 nan 0.000 0.452 316 L N 2.930 124.172 121.223 0.032 0.000 2.319 316 L HA 0.335 4.675 4.340 0.000 0.000 0.280 316 L C -0.159 176.731 176.870 0.034 0.000 1.099 316 L CA 0.023 54.883 54.840 0.033 0.000 0.828 316 L CB 1.204 43.288 42.059 0.042 0.000 1.150 316 L HN 0.907 nan 8.230 nan 0.000 0.442 317 A N 3.023 125.861 122.820 0.030 0.000 2.454 317 A HA 0.438 4.759 4.320 0.000 0.000 0.260 317 A C 0.987 178.598 177.584 0.045 0.000 1.106 317 A CA 0.360 52.420 52.037 0.038 0.000 0.780 317 A CB 0.023 19.039 19.000 0.027 0.000 1.044 317 A HN 0.934 nan 8.150 nan 0.000 0.498 318 T N 0.506 115.101 114.554 0.069 0.000 3.026 318 T HA 0.343 4.693 4.350 0.000 0.000 0.245 318 T C 1.132 175.886 174.700 0.091 0.000 1.004 318 T CA 0.780 62.918 62.100 0.064 0.000 1.069 318 T CB -0.397 68.504 68.868 0.055 0.000 1.005 318 T HN 0.890 nan 8.240 nan 0.000 0.472 319 G N 2.097 110.998 108.800 0.168 0.000 2.504 319 G HA2 0.641 4.601 3.960 0.000 0.000 0.257 319 G HA3 0.641 4.601 3.960 0.000 0.000 0.257 319 G C -0.296 174.682 174.900 0.129 0.000 1.451 319 G CA -0.547 44.700 45.100 0.244 0.000 1.059 319 G HN 0.790 nan 8.290 nan 0.000 0.550 320 L N -3.139 118.160 121.223 0.127 0.000 2.257 320 L HA 0.741 5.081 4.340 0.000 0.000 0.257 320 L C 0.350 177.239 176.870 0.031 0.000 1.033 320 L CA -1.325 53.545 54.840 0.051 0.000 0.835 320 L CB 1.679 43.754 42.059 0.027 0.000 1.398 320 L HN 0.422 nan 8.230 nan 0.000 0.429 321 R N 1.507 121.999 120.500 -0.013 0.000 2.538 321 R HA 0.012 4.352 4.340 0.000 0.000 0.282 321 R C -0.515 175.801 176.300 0.027 0.000 1.009 321 R CA -0.029 56.067 56.100 -0.006 0.000 1.063 321 R CB 0.169 30.452 30.300 -0.027 0.000 0.945 321 R HN 0.706 nan 8.270 nan 0.000 0.414 322 N N 4.771 123.477 118.700 0.010 0.000 2.415 322 N HA 0.130 4.870 4.740 0.000 0.000 0.246 322 N C -0.908 174.609 175.510 0.012 0.000 1.078 322 N CA -0.147 52.901 53.050 -0.003 0.000 0.942 322 N CB 0.399 38.859 38.487 -0.046 0.000 1.140 322 N HN 0.494 nan 8.380 nan 0.000 0.501 323 I N 4.751 125.350 120.570 0.049 0.000 2.778 323 I HA 0.280 4.450 4.170 0.000 0.000 0.285 323 I C -1.658 174.460 176.117 0.001 0.000 1.236 323 I CA -1.443 59.889 61.300 0.053 0.000 1.089 323 I CB 1.309 39.391 38.000 0.137 0.000 1.601 323 I HN 0.318 nan 8.210 nan 0.000 0.573 324 P HA 0.122 nan 4.420 nan 0.000 0.256 324 P C 0.098 177.372 177.300 -0.044 0.000 1.335 324 P CA 0.345 63.411 63.100 -0.057 0.000 0.808 324 P CB 0.022 31.684 31.700 -0.063 0.000 1.305 325 S N 0.000 115.683 115.700 -0.028 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 325 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517