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 1g6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKDLEGKVV VITGSSTGLG KSMAIRFATE KAKVVVNYRS KEDEANSVLE DATA SEQUENCE EIKKVGGEAI AVKGDVTVES DVINLVQSAI KEFGKLDVMI NNAGLANPVS DATA SEQUENCE SHEMSLSDWN KVIDTNLTGA FLGSREAIKY FVENDIKGTV INMSSVHEKI DATA SEQUENCE PWPLFVHYAA SKGGMKLMTE TLALEYAPKG IRVNNIGPGA INTPINAEKF DATA SEQUENCE ADPEQRADVE SMIPMGYIGE PEEIAAVAAW LASSEASYVT GITLFADGGM DATA SEQUENCE TQYPSFQAGR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.031 176.300 -0.448 0.000 1.140 1 M CA 0.000 55.087 55.300 -0.355 0.000 0.988 1 M CB 0.000 32.268 32.600 -0.554 0.000 1.302 2 Y N 2.428 122.737 120.300 0.014 0.000 2.491 2 Y HA 0.397 4.946 4.550 -0.001 0.000 0.334 2 Y C 0.830 176.737 175.900 0.012 0.000 0.969 2 Y CA -0.578 57.532 58.100 0.018 0.000 1.241 2 Y CB 0.768 39.238 38.460 0.017 0.000 1.105 2 Y HN 0.066 nan 8.280 nan 0.000 0.503 3 K N 1.109 121.573 120.400 0.108 0.000 2.160 3 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 3 K C 1.371 178.013 176.600 0.070 0.000 1.047 3 K CA 1.812 58.139 56.287 0.067 0.000 0.930 3 K CB 0.016 32.540 32.500 0.041 0.000 0.720 3 K HN 0.767 nan 8.250 nan 0.000 0.450 4 D N 0.945 121.395 120.400 0.083 0.000 2.348 4 D HA -0.159 4.480 4.640 -0.001 0.000 0.216 4 D C 1.605 177.934 176.300 0.048 0.000 0.970 4 D CA 0.731 54.760 54.000 0.048 0.000 0.889 4 D CB -0.124 40.691 40.800 0.025 0.000 0.912 4 D HN 0.251 nan 8.370 nan 0.000 0.524 5 L N 0.248 121.525 121.223 0.089 0.000 2.418 5 L HA 0.060 4.399 4.340 -0.001 0.000 0.218 5 L C 1.346 178.258 176.870 0.069 0.000 1.125 5 L CA 0.006 54.905 54.840 0.097 0.000 0.835 5 L CB -0.333 41.831 42.059 0.176 0.000 0.953 5 L HN -0.008 nan 8.230 nan 0.000 0.454 6 E N 0.622 120.855 120.200 0.055 0.000 2.493 6 E HA 0.098 4.447 4.350 -0.001 0.000 0.255 6 E C 1.103 177.708 176.600 0.009 0.000 0.999 6 E CA 0.765 57.184 56.400 0.031 0.000 0.934 6 E CB 0.286 30.002 29.700 0.026 0.000 0.940 6 E HN 0.323 nan 8.360 nan 0.000 0.473 7 G N 4.078 112.871 108.800 -0.012 0.000 2.199 7 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 7 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 7 G C 0.047 174.916 174.900 -0.051 0.000 0.982 7 G CA 0.129 45.210 45.100 -0.032 0.000 0.632 7 G HN 0.480 nan 8.290 nan 0.000 0.529 8 K N 0.551 120.925 120.400 -0.043 0.000 2.237 8 K HA 0.505 4.824 4.320 -0.001 0.000 0.270 8 K C 0.385 176.911 176.600 -0.123 0.000 1.015 8 K CA -0.324 55.930 56.287 -0.056 0.000 0.949 8 K CB 1.826 34.305 32.500 -0.034 0.000 0.976 8 K HN 0.141 nan 8.250 nan 0.000 0.472 9 V N 3.421 123.264 119.914 -0.118 0.000 2.364 9 V HA 0.175 4.294 4.120 -0.001 0.000 0.272 9 V C -0.069 175.930 176.094 -0.159 0.000 1.036 9 V CA -0.810 61.384 62.300 -0.178 0.000 0.880 9 V CB 1.404 33.175 31.823 -0.086 0.000 0.991 9 V HN 0.350 nan 8.190 nan 0.000 0.460 10 V N 6.117 125.893 119.914 -0.231 0.000 2.384 10 V HA 0.440 4.559 4.120 -0.001 0.000 0.287 10 V C -0.076 175.896 176.094 -0.204 0.000 1.020 10 V CA -0.605 61.519 62.300 -0.294 0.000 0.850 10 V CB 1.883 33.356 31.823 -0.584 0.000 0.987 10 V HN 0.578 nan 8.190 nan 0.000 0.436 11 V N 6.691 126.510 119.914 -0.159 0.000 2.394 11 V HA 0.530 4.650 4.120 -0.001 0.000 0.282 11 V C -0.187 175.844 176.094 -0.105 0.000 1.031 11 V CA -0.323 61.915 62.300 -0.104 0.000 0.881 11 V CB 1.663 33.431 31.823 -0.092 0.000 0.982 11 V HN 0.699 nan 8.190 nan 0.000 0.451 12 I N 4.387 124.917 120.570 -0.066 0.000 2.439 12 I HA 0.323 4.493 4.170 -0.001 0.000 0.283 12 I C 0.477 176.584 176.117 -0.016 0.000 1.023 12 I CA -0.440 60.837 61.300 -0.038 0.000 1.100 12 I CB 2.223 40.219 38.000 -0.007 0.000 1.238 12 I HN 0.680 nan 8.210 nan 0.000 0.445 13 T N 1.449 115.990 114.554 -0.021 0.000 2.899 13 T HA 0.397 4.747 4.350 -0.001 0.000 0.295 13 T C 1.136 175.841 174.700 0.008 0.000 1.033 13 T CA 0.191 62.281 62.100 -0.018 0.000 1.084 13 T CB 1.400 70.250 68.868 -0.030 0.000 0.979 13 T HN 1.066 nan 8.240 nan 0.000 0.532 14 G N 1.697 110.505 108.800 0.014 0.000 2.366 14 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.299 14 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.299 14 G C 0.466 175.397 174.900 0.052 0.000 1.020 14 G CA 0.319 45.440 45.100 0.036 0.000 1.026 14 G HN 1.653 nan 8.290 nan 0.000 0.512 15 S N -1.120 114.615 115.700 0.060 0.000 2.583 15 S HA 0.387 4.856 4.470 -0.001 0.000 0.239 15 S C 1.806 176.453 174.600 0.079 0.000 0.966 15 S CA 0.726 58.967 58.200 0.069 0.000 0.973 15 S CB 0.633 63.872 63.200 0.066 0.000 0.794 15 S HN 1.301 nan 8.310 nan 0.000 0.463 16 S N 0.953 116.705 115.700 0.087 0.000 2.528 16 S HA 0.167 4.637 4.470 -0.001 0.000 0.219 16 S C 0.861 175.496 174.600 0.057 0.000 0.985 16 S CA 0.387 58.635 58.200 0.080 0.000 0.914 16 S CB -0.382 62.878 63.200 0.100 0.000 0.776 16 S HN 0.756 nan 8.310 nan 0.000 0.526 17 T N -3.796 110.793 114.554 0.057 0.000 2.754 17 T HA 0.677 5.027 4.350 -0.001 0.000 0.296 17 T C 0.787 175.518 174.700 0.051 0.000 1.205 17 T CA -0.165 61.964 62.100 0.047 0.000 1.009 17 T CB 0.863 69.755 68.868 0.040 0.000 1.368 17 T HN 1.155 nan 8.240 nan 0.000 0.509 18 G N 0.538 109.365 108.800 0.046 0.000 2.602 18 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.306 18 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.306 18 G C 0.953 175.889 174.900 0.060 0.000 1.301 18 G CA 0.601 45.731 45.100 0.051 0.000 0.974 18 G HN 1.148 nan 8.290 nan 0.000 0.547 19 L N 1.151 122.412 121.223 0.064 0.000 2.042 19 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 19 L C 3.340 180.257 176.870 0.079 0.000 1.076 19 L CA 1.989 56.872 54.840 0.071 0.000 0.749 19 L CB -1.135 40.968 42.059 0.073 0.000 0.893 19 L HN 0.772 nan 8.230 nan 0.000 0.432 20 G N 0.041 108.886 108.800 0.075 0.000 2.440 20 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.218 20 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.218 20 G C 1.700 176.653 174.900 0.088 0.000 1.154 20 G CA 0.974 46.122 45.100 0.080 0.000 0.767 20 G HN 0.321 nan 8.290 nan 0.000 0.552 21 K N 0.313 120.758 120.400 0.076 0.000 2.026 21 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 21 K C 2.729 179.376 176.600 0.078 0.000 1.048 21 K CA 1.528 57.858 56.287 0.073 0.000 0.929 21 K CB -0.258 32.278 32.500 0.059 0.000 0.713 21 K HN 0.267 nan 8.250 nan 0.000 0.439 22 S N 0.970 116.714 115.700 0.072 0.000 2.370 22 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 22 S C 1.889 176.536 174.600 0.079 0.000 1.033 22 S CA 1.598 59.837 58.200 0.065 0.000 1.011 22 S CB -0.160 63.075 63.200 0.057 0.000 0.852 22 S HN 0.329 nan 8.310 nan 0.000 0.457 23 M N 0.920 120.589 119.600 0.115 0.000 2.175 23 M HA -0.065 4.415 4.480 -0.001 0.000 0.264 23 M C 2.534 179.008 176.300 0.290 0.000 1.063 23 M CA 1.302 56.715 55.300 0.188 0.000 1.119 23 M CB -0.590 32.166 32.600 0.260 0.000 1.377 23 M HN 0.399 nan 8.290 nan 0.000 0.415 24 A N 0.853 123.799 122.820 0.209 0.000 1.902 24 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 24 A C 2.050 179.733 177.584 0.165 0.000 1.181 24 A CA 1.503 53.654 52.037 0.190 0.000 0.623 24 A CB -0.875 18.195 19.000 0.117 0.000 0.818 24 A HN 0.456 nan 8.150 nan 0.000 0.443 25 I N -1.198 119.439 120.570 0.112 0.000 2.252 25 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 25 I C 2.671 178.824 176.117 0.059 0.000 1.102 25 I CA 1.642 62.988 61.300 0.076 0.000 1.385 25 I CB -0.283 37.748 38.000 0.052 0.000 1.064 25 I HN 0.289 nan 8.210 nan 0.000 0.414 26 R N 1.380 121.898 120.500 0.030 0.000 2.073 26 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 26 R C 2.040 178.288 176.300 -0.087 0.000 1.134 26 R CA 1.905 57.968 56.100 -0.061 0.000 0.952 26 R CB -0.986 29.223 30.300 -0.152 0.000 0.850 26 R HN 0.216 nan 8.270 nan 0.000 0.433 27 F N 0.115 120.088 119.950 0.037 0.000 2.234 27 F HA -0.022 4.505 4.527 -0.001 0.000 0.299 27 F C 2.343 178.148 175.800 0.009 0.000 1.087 27 F CA 1.117 59.132 58.000 0.025 0.000 1.340 27 F CB -0.377 38.627 39.000 0.006 0.000 1.031 27 F HN 0.210 nan 8.300 nan 0.000 0.500 28 A N -0.530 122.391 122.820 0.169 0.000 1.898 28 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 28 A C 2.181 179.802 177.584 0.061 0.000 1.181 28 A CA 2.103 54.195 52.037 0.092 0.000 0.620 28 A CB -1.230 17.813 19.000 0.072 0.000 0.819 28 A HN 0.297 nan 8.150 nan 0.000 0.442 29 T N 0.309 114.891 114.554 0.046 0.000 2.881 29 T HA -0.077 4.272 4.350 -0.001 0.000 0.270 29 T C 1.285 175.999 174.700 0.023 0.000 1.068 29 T CA 1.364 63.477 62.100 0.022 0.000 1.131 29 T CB -0.163 68.707 68.868 0.004 0.000 0.871 29 T HN 0.450 nan 8.240 nan 0.000 0.479 30 E N 0.942 121.168 120.200 0.043 0.000 2.476 30 E HA 0.082 4.432 4.350 -0.001 0.000 0.191 30 E C 0.426 177.068 176.600 0.070 0.000 1.064 30 E CA 0.075 56.513 56.400 0.063 0.000 0.866 30 E CB -0.007 29.755 29.700 0.103 0.000 0.952 30 E HN 0.519 nan 8.360 nan 0.000 0.492 31 K N -0.667 119.766 120.400 0.054 0.000 3.192 31 K HA -0.177 4.142 4.320 -0.001 0.000 0.278 31 K C 0.013 176.627 176.600 0.024 0.000 1.164 31 K CA 0.587 56.895 56.287 0.034 0.000 0.816 31 K CB -1.888 30.626 32.500 0.024 0.000 1.256 31 K HN 0.178 nan 8.250 nan 0.000 0.497 32 A N 1.251 124.100 122.820 0.049 0.000 2.279 32 A HA 0.479 4.799 4.320 -0.001 0.000 0.303 32 A C -0.052 177.471 177.584 -0.101 0.000 1.108 32 A CA -0.528 51.510 52.037 0.002 0.000 0.830 32 A CB 0.598 19.655 19.000 0.095 0.000 1.106 32 A HN 0.218 nan 8.150 nan 0.000 0.493 33 K N 0.770 121.012 120.400 -0.264 0.000 2.227 33 K HA 0.494 4.814 4.320 -0.001 0.000 0.280 33 K C -1.099 175.234 176.600 -0.446 0.000 1.041 33 K CA -0.284 55.681 56.287 -0.536 0.000 0.905 33 K CB 1.383 33.208 32.500 -1.125 0.000 1.068 33 K HN 0.376 nan 8.250 nan 0.000 0.470 34 V N 3.116 122.875 119.914 -0.258 0.000 2.581 34 V HA 0.302 4.421 4.120 -0.001 0.000 0.303 34 V C -0.296 175.822 176.094 0.041 0.000 1.041 34 V CA -1.008 61.234 62.300 -0.097 0.000 0.907 34 V CB 1.938 33.759 31.823 -0.004 0.000 0.994 34 V HN 0.428 nan 8.190 nan 0.000 0.442 35 V N 4.949 124.891 119.914 0.047 0.000 2.326 35 V HA 0.345 4.464 4.120 -0.001 0.000 0.281 35 V C 0.026 176.154 176.094 0.056 0.000 1.015 35 V CA -0.495 61.868 62.300 0.105 0.000 0.823 35 V CB 1.495 33.374 31.823 0.093 0.000 1.009 35 V HN 0.629 nan 8.190 nan 0.000 0.436 36 V N 5.004 124.968 119.914 0.083 0.000 2.732 36 V HA 0.344 4.463 4.120 -0.001 0.000 0.297 36 V C 0.337 176.481 176.094 0.083 0.000 1.060 36 V CA -0.311 62.041 62.300 0.085 0.000 1.038 36 V CB 1.638 33.528 31.823 0.112 0.000 1.003 36 V HN 0.948 nan 8.190 nan 0.000 0.481 37 N N 2.668 121.410 118.700 0.069 0.000 2.296 37 N HA 0.449 5.188 4.740 -0.001 0.000 0.294 37 N C -1.758 173.798 175.510 0.076 0.000 1.033 37 N CA -0.424 52.631 53.050 0.008 0.000 0.839 37 N CB 2.373 40.834 38.487 -0.044 0.000 1.395 37 N HN 0.679 nan 8.380 nan 0.000 0.479 38 Y N 0.962 121.264 120.300 0.002 0.000 2.499 38 Y HA 0.484 5.032 4.550 -0.002 0.000 0.347 38 Y C 0.930 176.830 175.900 -0.000 0.000 0.987 38 Y CA -1.088 57.014 58.100 0.004 0.000 1.044 38 Y CB 1.398 39.862 38.460 0.006 0.000 1.245 38 Y HN 0.482 nan 8.280 nan 0.000 0.461 39 R N 0.861 121.416 120.500 0.090 0.000 2.066 39 R HA 0.040 4.380 4.340 -0.001 0.000 0.224 39 R C 1.170 177.527 176.300 0.096 0.000 1.122 39 R CA 1.647 57.758 56.100 0.019 0.000 0.974 39 R CB 0.028 30.347 30.300 0.031 0.000 0.871 39 R HN 0.869 nan 8.270 nan 0.000 0.435 40 S N -0.814 115.008 115.700 0.202 0.000 3.730 40 S HA 0.216 4.686 4.470 -0.001 0.000 0.218 40 S C -0.538 174.187 174.600 0.208 0.000 1.053 40 S CA -0.373 57.940 58.200 0.188 0.000 0.878 40 S CB 0.292 63.548 63.200 0.093 0.000 1.064 40 S HN 0.120 nan 8.310 nan 0.000 0.583 41 K N 2.929 123.396 120.400 0.112 0.000 2.351 41 K HA 0.086 4.406 4.320 -0.001 0.000 0.287 41 K C 0.680 177.183 176.600 -0.163 0.000 1.068 41 K CA 0.032 56.320 56.287 0.001 0.000 0.998 41 K CB 0.676 33.175 32.500 -0.002 0.000 0.968 41 K HN 0.445 nan 8.250 nan 0.000 0.464 42 E N 2.922 122.928 120.200 -0.323 0.000 2.152 42 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 42 E C 1.220 177.575 176.600 -0.408 0.000 0.983 42 E CA 1.125 57.093 56.400 -0.721 0.000 0.818 42 E CB 0.301 29.679 29.700 -0.535 0.000 0.758 42 E HN 0.678 nan 8.360 nan 0.000 0.467 43 D N 0.830 121.102 120.400 -0.213 0.000 2.133 43 D HA -0.256 4.384 4.640 -0.001 0.000 0.195 43 D C 1.476 177.710 176.300 -0.111 0.000 0.997 43 D CA 1.231 55.152 54.000 -0.131 0.000 0.840 43 D CB -0.497 40.257 40.800 -0.078 0.000 0.947 43 D HN 0.309 nan 8.370 nan 0.000 0.452 44 E N 0.697 120.835 120.200 -0.103 0.000 2.051 44 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 44 E C 2.340 178.907 176.600 -0.056 0.000 0.991 44 E CA 1.206 57.572 56.400 -0.056 0.000 0.799 44 E CB -0.186 29.500 29.700 -0.023 0.000 0.748 44 E HN 0.432 nan 8.360 nan 0.000 0.449 45 A N 1.542 124.294 122.820 -0.113 0.000 1.908 45 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 45 A C 1.839 179.394 177.584 -0.048 0.000 1.181 45 A CA 1.903 53.903 52.037 -0.062 0.000 0.627 45 A CB -0.652 18.268 19.000 -0.134 0.000 0.818 45 A HN 0.161 nan 8.150 nan 0.000 0.445 46 N N -0.263 118.381 118.700 -0.093 0.000 2.223 46 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 46 N C 1.961 177.459 175.510 -0.021 0.000 1.016 46 N CA 1.400 54.420 53.050 -0.051 0.000 0.863 46 N CB -0.284 38.163 38.487 -0.066 0.000 0.983 46 N HN 0.513 nan 8.380 nan 0.000 0.429 47 S N -0.203 115.483 115.700 -0.022 0.000 2.370 47 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 47 S C 1.894 176.500 174.600 0.010 0.000 1.033 47 S CA 1.194 59.390 58.200 -0.005 0.000 1.011 47 S CB -0.402 62.794 63.200 -0.005 0.000 0.852 47 S HN 0.099 nan 8.310 nan 0.000 0.457 48 V N 2.297 122.221 119.914 0.017 0.000 2.343 48 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 48 V C 2.491 178.607 176.094 0.038 0.000 1.051 48 V CA 1.793 64.113 62.300 0.034 0.000 1.036 48 V CB -0.851 31.001 31.823 0.048 0.000 0.654 48 V HN 0.485 nan 8.190 nan 0.000 0.451 49 L N -0.292 120.952 121.223 0.034 0.000 2.079 49 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 49 L C 2.783 179.672 176.870 0.032 0.000 1.081 49 L CA 1.392 56.255 54.840 0.039 0.000 0.752 49 L CB -0.650 41.429 42.059 0.034 0.000 0.896 49 L HN 0.346 nan 8.230 nan 0.000 0.433 50 E N -0.107 120.106 120.200 0.022 0.000 2.106 50 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 50 E C 2.108 178.722 176.600 0.022 0.000 0.984 50 E CA 0.780 57.191 56.400 0.019 0.000 0.806 50 E CB -0.106 29.601 29.700 0.011 0.000 0.750 50 E HN 0.437 nan 8.360 nan 0.000 0.458 51 E N 0.614 120.829 120.200 0.025 0.000 2.110 51 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 51 E C 2.287 178.905 176.600 0.031 0.000 0.988 51 E CA 0.513 56.929 56.400 0.027 0.000 0.804 51 E CB -0.164 29.554 29.700 0.030 0.000 0.745 51 E HN 0.348 nan 8.360 nan 0.000 0.458 52 I N 0.773 121.366 120.570 0.038 0.000 2.353 52 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 52 I C 2.323 178.462 176.117 0.038 0.000 1.119 52 I CA 0.942 62.268 61.300 0.043 0.000 1.417 52 I CB -0.131 37.901 38.000 0.054 0.000 1.078 52 I HN 0.003 nan 8.210 nan 0.000 0.421 53 K N 0.906 121.327 120.400 0.035 0.000 2.097 53 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 53 K C 2.128 178.742 176.600 0.025 0.000 1.050 53 K CA 1.127 57.432 56.287 0.031 0.000 0.938 53 K CB -0.145 32.371 32.500 0.028 0.000 0.718 53 K HN 0.166 nan 8.250 nan 0.000 0.442 54 K N 1.382 121.795 120.400 0.022 0.000 2.211 54 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 54 K C 1.544 178.154 176.600 0.017 0.000 1.047 54 K CA 1.384 57.682 56.287 0.018 0.000 0.935 54 K CB 0.157 32.667 32.500 0.017 0.000 0.728 54 K HN 0.132 nan 8.250 nan 0.000 0.452 55 V N -3.831 116.096 119.914 0.021 0.000 3.542 55 V HA 0.389 4.509 4.120 -0.001 0.000 0.296 55 V C 0.784 176.890 176.094 0.020 0.000 1.364 55 V CA 0.283 62.595 62.300 0.019 0.000 1.118 55 V CB 0.038 31.873 31.823 0.021 0.000 0.972 55 V HN 0.326 nan 8.190 nan 0.000 0.430 56 G N -0.292 108.521 108.800 0.022 0.000 2.143 56 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.249 56 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.249 56 G C 0.558 175.474 174.900 0.027 0.000 0.981 56 G CA 0.107 45.221 45.100 0.023 0.000 0.665 56 G HN 1.381 nan 8.290 nan 0.000 0.528 57 G N -0.806 108.012 108.800 0.031 0.000 2.562 57 G HA2 0.555 4.514 3.960 -0.001 0.000 0.275 57 G HA3 0.555 4.514 3.960 -0.001 0.000 0.275 57 G C -0.311 174.614 174.900 0.042 0.000 1.196 57 G CA 0.200 45.319 45.100 0.032 0.000 0.908 57 G HN 0.486 nan 8.290 nan 0.000 0.524 58 E N -0.629 119.592 120.200 0.036 0.000 2.176 58 E HA 0.601 4.951 4.350 -0.001 0.000 0.267 58 E C -0.447 176.213 176.600 0.099 0.000 0.893 58 E CA -0.690 55.758 56.400 0.080 0.000 0.761 58 E CB 1.488 31.239 29.700 0.086 0.000 1.133 58 E HN 0.737 nan 8.360 nan 0.000 0.409 59 A N 3.876 126.809 122.820 0.188 0.000 2.601 59 A HA 0.681 5.001 4.320 -0.001 0.000 0.291 59 A C -1.379 176.342 177.584 0.229 0.000 1.075 59 A CA -0.767 51.408 52.037 0.230 0.000 0.671 59 A CB 0.812 19.885 19.000 0.122 0.000 1.277 59 A HN 0.649 nan 8.150 nan 0.000 0.417 60 I N -2.671 118.032 120.570 0.223 0.000 3.074 60 I HA 0.940 5.109 4.170 -0.001 0.000 0.310 60 I C -0.275 175.916 176.117 0.124 0.000 1.153 60 I CA -1.220 60.157 61.300 0.128 0.000 0.993 60 I CB 2.252 40.283 38.000 0.051 0.000 1.237 60 I HN 1.083 nan 8.210 nan 0.000 0.443 61 A N 3.227 126.120 122.820 0.122 0.000 2.343 61 A HA 0.828 5.148 4.320 -0.001 0.000 0.316 61 A C -0.979 176.713 177.584 0.180 0.000 1.104 61 A CA -0.622 51.528 52.037 0.188 0.000 0.768 61 A CB 1.596 20.747 19.000 0.252 0.000 1.213 61 A HN 0.557 nan 8.150 nan 0.000 0.456 62 V N 2.706 122.658 119.914 0.063 0.000 2.588 62 V HA 0.376 4.495 4.120 -0.001 0.000 0.304 62 V C 0.190 176.009 176.094 -0.458 0.000 1.042 62 V CA -0.861 61.377 62.300 -0.104 0.000 0.877 62 V CB 1.699 33.467 31.823 -0.092 0.000 0.996 62 V HN 0.981 nan 8.190 nan 0.000 0.425 63 K N 2.720 122.729 120.400 -0.651 0.000 2.270 63 K HA 0.647 4.967 4.320 -0.001 0.000 0.276 63 K C 0.036 176.373 176.600 -0.437 0.000 1.023 63 K CA 0.294 56.008 56.287 -0.955 0.000 0.955 63 K CB 1.118 33.260 32.500 -0.596 0.000 0.975 63 K HN 1.048 nan 8.250 nan 0.000 0.471 64 G N 2.690 111.275 108.800 -0.359 0.000 2.503 64 G HA2 0.075 4.034 3.960 -0.001 0.000 0.305 64 G HA3 0.075 4.034 3.960 -0.001 0.000 0.305 64 G C -2.077 172.742 174.900 -0.135 0.000 1.575 64 G CA -0.709 44.274 45.100 -0.195 0.000 0.890 64 G HN 0.590 nan 8.290 nan 0.000 0.612 65 D N 1.992 122.339 120.400 -0.089 0.000 2.329 65 D HA 0.271 4.911 4.640 -0.001 0.000 0.232 65 D C 1.828 178.098 176.300 -0.049 0.000 1.088 65 D CA -0.298 53.669 54.000 -0.055 0.000 0.835 65 D CB 1.914 42.693 40.800 -0.036 0.000 1.078 65 D HN 0.537 nan 8.370 nan 0.000 0.495 66 V N 2.203 122.091 119.914 -0.042 0.000 3.186 66 V HA -0.125 3.994 4.120 -0.001 0.000 0.270 66 V C 1.549 177.628 176.094 -0.025 0.000 1.149 66 V CA 1.959 64.235 62.300 -0.039 0.000 1.160 66 V CB -1.447 30.356 31.823 -0.033 0.000 0.758 66 V HN 0.659 nan 8.190 nan 0.000 0.516 67 T N -2.540 112.004 114.554 -0.017 0.000 3.086 67 T HA 0.329 4.678 4.350 -0.001 0.000 0.250 67 T C 0.409 175.106 174.700 -0.006 0.000 1.074 67 T CA 0.134 62.231 62.100 -0.005 0.000 0.988 67 T CB 0.030 68.898 68.868 0.000 0.000 0.988 67 T HN 0.316 nan 8.240 nan 0.000 0.530 68 V N 2.099 122.002 119.914 -0.019 0.000 2.313 68 V HA 0.317 4.436 4.120 -0.001 0.000 0.278 68 V C 1.394 177.470 176.094 -0.031 0.000 1.017 68 V CA -0.830 61.457 62.300 -0.020 0.000 0.823 68 V CB 1.256 33.063 31.823 -0.026 0.000 1.010 68 V HN 0.403 nan 8.190 nan 0.000 0.443 69 E N 3.295 123.481 120.200 -0.023 0.000 2.086 69 E HA -0.271 4.078 4.350 -0.001 0.000 0.200 69 E C 2.103 178.673 176.600 -0.049 0.000 1.012 69 E CA 2.170 58.550 56.400 -0.034 0.000 0.812 69 E CB 0.184 29.873 29.700 -0.018 0.000 0.743 69 E HN 0.880 nan 8.360 nan 0.000 0.453 70 S N 0.244 115.920 115.700 -0.041 0.000 2.399 70 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 70 S C 1.501 176.064 174.600 -0.060 0.000 1.022 70 S CA 1.368 59.540 58.200 -0.047 0.000 0.983 70 S CB -0.190 62.988 63.200 -0.037 0.000 0.803 70 S HN 0.220 nan 8.310 nan 0.000 0.480 71 D N 1.504 121.866 120.400 -0.062 0.000 2.117 71 D HA 0.002 4.642 4.640 -0.001 0.000 0.198 71 D C 2.053 178.299 176.300 -0.090 0.000 0.982 71 D CA 0.878 54.831 54.000 -0.077 0.000 0.828 71 D CB -0.458 40.297 40.800 -0.076 0.000 0.967 71 D HN 0.332 nan 8.370 nan 0.000 0.464 72 V N 0.847 120.708 119.914 -0.088 0.000 2.358 72 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 72 V C 2.445 178.469 176.094 -0.116 0.000 1.047 72 V CA 0.992 63.229 62.300 -0.105 0.000 1.035 72 V CB -0.304 31.453 31.823 -0.109 0.000 0.658 72 V HN 0.203 nan 8.190 nan 0.000 0.452 73 I N 0.609 121.116 120.570 -0.106 0.000 2.226 73 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 73 I C 2.524 178.578 176.117 -0.104 0.000 1.100 73 I CA 1.988 63.224 61.300 -0.107 0.000 1.374 73 I CB -0.562 37.386 38.000 -0.086 0.000 1.057 73 I HN 0.451 nan 8.210 nan 0.000 0.413 74 N N 1.225 119.869 118.700 -0.093 0.000 2.166 74 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 74 N C 2.072 177.520 175.510 -0.103 0.000 1.019 74 N CA 1.067 54.062 53.050 -0.091 0.000 0.856 74 N CB 0.067 38.505 38.487 -0.081 0.000 0.993 74 N HN 0.181 nan 8.380 nan 0.000 0.426 75 L N 1.391 122.548 121.223 -0.111 0.000 2.017 75 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 75 L C 2.281 179.078 176.870 -0.123 0.000 1.073 75 L CA 1.340 56.112 54.840 -0.113 0.000 0.745 75 L CB -0.760 41.230 42.059 -0.115 0.000 0.894 75 L HN -0.040 nan 8.230 nan 0.000 0.432 76 V N -0.455 119.371 119.914 -0.147 0.000 2.358 76 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 76 V C 2.663 178.638 176.094 -0.199 0.000 1.047 76 V CA 1.581 63.767 62.300 -0.191 0.000 1.035 76 V CB -0.670 31.018 31.823 -0.224 0.000 0.658 76 V HN 0.513 nan 8.190 nan 0.000 0.452 77 Q N -0.182 119.522 119.800 -0.160 0.000 2.124 77 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 77 Q C 2.516 178.440 176.000 -0.126 0.000 0.977 77 Q CA 1.733 57.451 55.803 -0.141 0.000 0.850 77 Q CB -0.619 28.056 28.738 -0.104 0.000 0.901 77 Q HN 0.619 nan 8.270 nan 0.000 0.429 78 S N 1.065 116.697 115.700 -0.113 0.000 2.382 78 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 78 S C 1.967 176.503 174.600 -0.108 0.000 1.027 78 S CA 1.027 59.164 58.200 -0.106 0.000 0.991 78 S CB -0.170 62.974 63.200 -0.092 0.000 0.823 78 S HN 0.518 nan 8.310 nan 0.000 0.469 79 A N 1.509 124.277 122.820 -0.086 0.000 1.873 79 A HA -0.007 4.313 4.320 -0.001 0.000 0.215 79 A C 2.056 179.623 177.584 -0.028 0.000 1.186 79 A CA 1.137 53.168 52.037 -0.010 0.000 0.616 79 A CB -0.678 18.308 19.000 -0.023 0.000 0.823 79 A HN 0.480 nan 8.150 nan 0.000 0.442 80 I N -0.454 120.039 120.570 -0.128 0.000 2.286 80 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 80 I C 2.545 178.618 176.117 -0.072 0.000 1.115 80 I CA 1.840 63.064 61.300 -0.127 0.000 1.392 80 I CB -0.223 37.643 38.000 -0.224 0.000 1.065 80 I HN 0.391 nan 8.210 nan 0.000 0.418 81 K N 0.923 121.265 120.400 -0.097 0.000 2.057 81 K HA -0.241 4.079 4.320 -0.001 0.000 0.206 81 K C 2.108 178.625 176.600 -0.139 0.000 1.050 81 K CA 1.633 57.863 56.287 -0.095 0.000 0.935 81 K CB 0.077 32.519 32.500 -0.096 0.000 0.715 81 K HN 0.074 nan 8.250 nan 0.000 0.439 82 E N -0.231 119.831 120.200 -0.231 0.000 2.076 82 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 82 E C 1.009 177.282 176.600 -0.546 0.000 0.979 82 E CA 1.421 57.547 56.400 -0.456 0.000 0.807 82 E CB 0.012 29.296 29.700 -0.694 0.000 0.761 82 E HN 0.393 nan 8.360 nan 0.000 0.454 83 F N -1.727 118.204 119.950 -0.032 0.000 2.682 83 F HA 0.367 4.894 4.527 0.000 0.000 0.308 83 F C 1.518 177.311 175.800 -0.012 0.000 1.093 83 F CA 0.095 58.083 58.000 -0.020 0.000 1.244 83 F CB 1.297 40.284 39.000 -0.023 0.000 1.052 83 F HN 0.215 nan 8.300 nan 0.000 0.573 84 G N 1.461 110.324 108.800 0.104 0.000 2.205 84 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.261 84 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.261 84 G C 0.215 175.174 174.900 0.098 0.000 0.980 84 G CA 0.644 45.793 45.100 0.081 0.000 0.632 84 G HN 0.515 nan 8.290 nan 0.000 0.533 85 K N -2.167 118.292 120.400 0.098 0.000 2.670 85 K HA 0.792 5.112 4.320 -0.001 0.000 0.289 85 K C -2.005 174.607 176.600 0.020 0.000 1.045 85 K CA -1.182 55.172 56.287 0.111 0.000 0.834 85 K CB 1.090 33.697 32.500 0.179 0.000 1.531 85 K HN 0.924 nan 8.250 nan 0.000 0.376 86 L N 0.917 122.187 121.223 0.079 0.000 2.464 86 L HA 0.470 4.809 4.340 -0.001 0.000 0.266 86 L C -1.133 175.944 176.870 0.345 0.000 0.965 86 L CA 0.063 54.948 54.840 0.075 0.000 0.833 86 L CB 2.119 44.054 42.059 -0.207 0.000 1.296 86 L HN 0.852 nan 8.230 nan 0.000 0.405 87 D N 2.803 123.314 120.400 0.186 0.000 2.531 87 D HA 0.228 4.868 4.640 -0.001 0.000 0.263 87 D C -0.463 175.885 176.300 0.079 0.000 1.057 87 D CA 0.739 54.801 54.000 0.103 0.000 0.909 87 D CB 1.451 42.246 40.800 -0.009 0.000 1.236 87 D HN 0.258 nan 8.370 nan 0.000 0.494 88 V N 2.120 122.064 119.914 0.050 0.000 2.577 88 V HA 0.360 4.479 4.120 -0.001 0.000 0.303 88 V C -0.861 175.220 176.094 -0.021 0.000 1.042 88 V CA -0.712 61.584 62.300 -0.006 0.000 0.872 88 V CB 2.304 34.019 31.823 -0.180 0.000 0.998 88 V HN -0.002 nan 8.190 nan 0.000 0.423 89 M N 6.512 126.131 119.600 0.031 0.000 2.181 89 M HA 0.649 5.129 4.480 -0.001 0.000 0.323 89 M C -1.323 174.950 176.300 -0.045 0.000 1.004 89 M CA -0.143 55.137 55.300 -0.033 0.000 0.941 89 M CB 1.095 33.669 32.600 -0.045 0.000 1.579 89 M HN 0.541 nan 8.290 nan 0.000 0.427 90 I N 5.255 125.785 120.570 -0.068 0.000 2.382 90 I HA 0.336 4.506 4.170 -0.001 0.000 0.285 90 I C -0.457 175.643 176.117 -0.029 0.000 1.007 90 I CA -0.645 60.631 61.300 -0.039 0.000 1.142 90 I CB 1.200 39.179 38.000 -0.036 0.000 1.289 90 I HN 0.586 nan 8.210 nan 0.000 0.453 91 N N 6.450 125.138 118.700 -0.020 0.000 2.469 91 N HA 0.098 4.837 4.740 -0.001 0.000 0.239 91 N C 0.364 175.874 175.510 0.000 0.000 1.053 91 N CA 0.032 53.071 53.050 -0.019 0.000 0.937 91 N CB 1.247 39.720 38.487 -0.023 0.000 1.163 91 N HN 0.652 nan 8.380 nan 0.000 0.509 92 N N 1.507 120.212 118.700 0.008 0.000 2.317 92 N HA 0.005 4.744 4.740 -0.001 0.000 0.199 92 N C 0.051 175.581 175.510 0.034 0.000 1.145 92 N CA -0.169 52.898 53.050 0.028 0.000 0.882 92 N CB 0.583 39.094 38.487 0.040 0.000 1.113 92 N HN 0.392 nan 8.380 nan 0.000 0.486 93 A N 0.583 123.416 122.820 0.022 0.000 2.561 93 A HA 0.497 4.816 4.320 -0.001 0.000 0.234 93 A C 0.603 178.209 177.584 0.036 0.000 1.055 93 A CA 0.846 52.899 52.037 0.027 0.000 0.756 93 A CB -0.174 18.832 19.000 0.010 0.000 0.986 93 A HN 0.436 nan 8.150 nan 0.000 0.505 94 G N -0.160 108.672 108.800 0.053 0.000 2.523 94 G HA2 0.663 4.623 3.960 -0.001 0.000 0.291 94 G HA3 0.663 4.623 3.960 -0.001 0.000 0.291 94 G C -1.084 173.868 174.900 0.088 0.000 1.450 94 G CA -0.090 45.057 45.100 0.078 0.000 0.790 94 G HN 1.986 nan 8.290 nan 0.000 0.496 95 L N -2.631 118.658 121.223 0.111 0.000 2.838 95 L HA 1.000 5.339 4.340 -0.001 0.000 0.266 95 L C -0.898 176.020 176.870 0.081 0.000 1.040 95 L CA -0.940 53.945 54.840 0.076 0.000 0.906 95 L CB 1.636 43.717 42.059 0.036 0.000 1.501 95 L HN 2.049 nan 8.230 nan 0.000 0.407 96 A N 1.558 124.396 122.820 0.031 0.000 2.594 96 A HA 0.707 5.027 4.320 -0.001 0.000 0.296 96 A C -2.007 175.641 177.584 0.107 0.000 1.056 96 A CA -0.395 51.653 52.037 0.019 0.000 0.693 96 A CB 1.564 20.526 19.000 -0.064 0.000 1.278 96 A HN 1.066 nan 8.150 nan 0.000 0.408 97 N N 1.657 120.450 118.700 0.155 0.000 2.287 97 N HA 0.613 5.352 4.740 -0.001 0.000 0.289 97 N C -3.509 171.889 175.510 -0.187 0.000 1.066 97 N CA -1.491 51.601 53.050 0.069 0.000 0.841 97 N CB 2.928 41.443 38.487 0.046 0.000 1.599 97 N HN 0.372 nan 8.380 nan 0.000 0.476 98 P HA 0.326 nan 4.420 nan 0.000 0.280 98 P C -0.825 176.150 177.300 -0.543 0.000 1.244 98 P CA -0.297 62.187 63.100 -1.027 0.000 0.784 98 P CB 1.307 32.481 31.700 -0.876 0.000 0.913 99 V N 1.418 121.000 119.914 -0.554 0.000 2.950 99 V HA 0.128 4.248 4.120 -0.001 0.000 0.295 99 V C 0.171 176.065 176.094 -0.334 0.000 1.297 99 V CA -0.740 61.345 62.300 -0.358 0.000 0.962 99 V CB 1.910 33.556 31.823 -0.294 0.000 1.081 99 V HN 0.481 nan 8.190 nan 0.000 0.432 100 S N 1.931 117.473 115.700 -0.263 0.000 2.537 100 S HA 0.088 4.557 4.470 -0.001 0.000 0.286 100 S C 1.472 175.942 174.600 -0.216 0.000 1.299 100 S CA 0.223 58.298 58.200 -0.208 0.000 1.067 100 S CB 1.102 64.176 63.200 -0.209 0.000 0.864 100 S HN 0.875 nan 8.310 nan 0.000 0.494 101 S N 2.474 118.113 115.700 -0.102 0.000 2.365 101 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 101 S C 1.871 176.434 174.600 -0.061 0.000 1.039 101 S CA 1.653 59.814 58.200 -0.065 0.000 1.033 101 S CB -0.508 62.701 63.200 0.015 0.000 0.887 101 S HN 0.955 nan 8.310 nan 0.000 0.447 102 H N 0.524 119.550 119.070 -0.073 0.000 2.559 102 H HA 0.197 4.753 4.556 -0.001 0.000 0.273 102 H C 0.913 176.199 175.328 -0.070 0.000 1.000 102 H CA 0.944 56.951 56.048 -0.069 0.000 1.195 102 H CB -0.207 29.523 29.762 -0.053 0.000 1.368 102 H HN 0.486 nan 8.280 nan 0.000 0.592 103 E N 0.139 120.044 120.200 -0.492 0.000 2.526 103 E HA 0.145 4.495 4.350 -0.001 0.000 0.208 103 E C 0.251 176.721 176.600 -0.216 0.000 0.997 103 E CA -0.408 55.769 56.400 -0.372 0.000 0.961 103 E CB 0.634 30.061 29.700 -0.456 0.000 1.030 103 E HN 0.276 nan 8.360 nan 0.000 0.483 104 M N 2.449 121.936 119.600 -0.188 0.000 2.219 104 M HA 0.058 4.538 4.480 -0.001 0.000 0.353 104 M C 0.189 176.442 176.300 -0.078 0.000 1.304 104 M CA -0.063 55.157 55.300 -0.134 0.000 1.115 104 M CB 0.559 33.078 32.600 -0.136 0.000 1.664 104 M HN -0.067 nan 8.290 nan 0.000 0.459 105 S N 4.731 120.407 115.700 -0.040 0.000 2.603 105 S HA 0.180 4.649 4.470 -0.001 0.000 0.268 105 S C 0.976 175.602 174.600 0.042 0.000 1.317 105 S CA -0.953 57.240 58.200 -0.011 0.000 1.012 105 S CB 1.142 64.341 63.200 -0.002 0.000 0.926 105 S HN 0.965 nan 8.310 nan 0.000 0.539 106 L N 1.399 122.641 121.223 0.032 0.000 2.131 106 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 106 L C 2.802 179.768 176.870 0.159 0.000 1.092 106 L CA 1.670 56.556 54.840 0.076 0.000 0.759 106 L CB -0.671 41.406 42.059 0.030 0.000 0.903 106 L HN 0.998 nan 8.230 nan 0.000 0.435 107 S N -0.226 115.537 115.700 0.104 0.000 2.359 107 S HA -0.228 4.242 4.470 -0.001 0.000 0.224 107 S C 1.536 176.215 174.600 0.132 0.000 1.035 107 S CA 1.882 60.142 58.200 0.101 0.000 1.018 107 S CB -0.162 63.073 63.200 0.059 0.000 0.876 107 S HN 0.486 nan 8.310 nan 0.000 0.448 108 D N 0.454 120.938 120.400 0.140 0.000 2.117 108 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 108 D C 1.541 178.024 176.300 0.305 0.000 0.982 108 D CA 0.887 54.994 54.000 0.178 0.000 0.828 108 D CB -0.535 40.344 40.800 0.132 0.000 0.967 108 D HN 0.608 nan 8.370 nan 0.000 0.464 109 W N 2.000 123.373 121.300 0.121 0.000 2.335 109 W HA -0.188 4.471 4.660 -0.001 0.000 0.311 109 W C 1.515 178.111 176.519 0.128 0.000 1.213 109 W CA 1.032 58.471 57.345 0.158 0.000 1.274 109 W CB -0.406 29.094 29.460 0.066 0.000 1.148 109 W HN -0.071 nan 8.180 nan 0.000 0.498 110 N N 0.952 119.819 118.700 0.279 0.000 2.120 110 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 110 N C 1.765 177.286 175.510 0.017 0.000 1.024 110 N CA 1.796 54.923 53.050 0.128 0.000 0.852 110 N CB -0.782 37.806 38.487 0.169 0.000 1.003 110 N HN 0.274 nan 8.380 nan 0.000 0.424 111 K N 0.759 121.186 120.400 0.045 0.000 2.063 111 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 111 K C 1.787 178.363 176.600 -0.040 0.000 1.048 111 K CA 0.974 57.270 56.287 0.015 0.000 0.928 111 K CB 0.062 32.585 32.500 0.038 0.000 0.713 111 K HN -0.068 nan 8.250 nan 0.000 0.442 112 V N 1.482 121.343 119.914 -0.088 0.000 2.453 112 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 112 V C 2.267 178.230 176.094 -0.218 0.000 1.048 112 V CA 1.128 63.317 62.300 -0.184 0.000 1.049 112 V CB -0.296 31.289 31.823 -0.397 0.000 0.672 112 V HN 0.313 nan 8.190 nan 0.000 0.457 113 I N 0.366 120.757 120.570 -0.299 0.000 2.202 113 I HA -0.177 3.993 4.170 -0.001 0.000 0.242 113 I C 2.290 178.325 176.117 -0.137 0.000 1.091 113 I CA 1.615 62.739 61.300 -0.293 0.000 1.368 113 I CB -1.273 36.500 38.000 -0.378 0.000 1.058 113 I HN 0.324 nan 8.210 nan 0.000 0.410 114 D N 0.574 120.924 120.400 -0.084 0.000 2.123 114 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 114 D C 2.213 178.498 176.300 -0.024 0.000 0.992 114 D CA 1.649 55.632 54.000 -0.028 0.000 0.833 114 D CB -0.207 40.590 40.800 -0.005 0.000 0.954 114 D HN 0.270 nan 8.370 nan 0.000 0.455 115 T N 0.751 115.282 114.554 -0.037 0.000 2.770 115 T HA -0.048 4.301 4.350 -0.001 0.000 0.258 115 T C 1.612 176.294 174.700 -0.030 0.000 1.039 115 T CA 0.801 62.887 62.100 -0.024 0.000 1.143 115 T CB -0.139 68.719 68.868 -0.017 0.000 0.866 115 T HN 0.041 nan 8.240 nan 0.000 0.428 116 N N 0.989 119.654 118.700 -0.059 0.000 2.171 116 N HA 0.044 4.783 4.740 -0.001 0.000 0.184 116 N C 1.605 177.071 175.510 -0.074 0.000 1.021 116 N CA 0.661 53.665 53.050 -0.077 0.000 0.854 116 N CB -0.335 38.061 38.487 -0.150 0.000 0.994 116 N HN 0.199 nan 8.380 nan 0.000 0.426 117 L N 0.186 121.364 121.223 -0.074 0.000 2.356 117 L HA 0.184 4.524 4.340 -0.001 0.000 0.193 117 L C 1.891 178.780 176.870 0.033 0.000 1.087 117 L CA 1.450 56.267 54.840 -0.039 0.000 0.817 117 L CB -1.060 40.956 42.059 -0.073 0.000 1.035 117 L HN -0.043 nan 8.230 nan 0.000 0.482 118 T N -0.119 114.456 114.554 0.035 0.000 2.788 118 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 118 T C 1.673 176.450 174.700 0.129 0.000 1.044 118 T CA 1.268 63.440 62.100 0.119 0.000 1.139 118 T CB -0.905 68.011 68.868 0.080 0.000 0.867 118 T HN 0.565 nan 8.240 nan 0.000 0.454 119 G N 1.157 109.986 108.800 0.048 0.000 2.440 119 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.218 119 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.218 119 G C 1.819 176.722 174.900 0.004 0.000 1.154 119 G CA 0.894 46.003 45.100 0.014 0.000 0.767 119 G HN 0.587 nan 8.290 nan 0.000 0.552 120 A N 0.342 123.175 122.820 0.023 0.000 1.930 120 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 120 A C 2.142 179.747 177.584 0.035 0.000 1.175 120 A CA 1.572 53.617 52.037 0.014 0.000 0.627 120 A CB -0.504 18.506 19.000 0.018 0.000 0.815 120 A HN 0.455 nan 8.150 nan 0.000 0.443 121 F N 0.787 120.715 119.950 -0.036 0.000 2.102 121 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 121 F C 1.822 177.600 175.800 -0.037 0.000 1.105 121 F CA 1.626 59.609 58.000 -0.029 0.000 1.239 121 F CB -0.486 38.503 39.000 -0.020 0.000 0.991 121 F HN 0.136 nan 8.300 nan 0.000 0.474 122 L N 0.203 121.212 121.223 -0.357 0.000 2.042 122 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 122 L C 2.822 179.482 176.870 -0.351 0.000 1.076 122 L CA 1.485 56.057 54.840 -0.446 0.000 0.749 122 L CB -1.641 40.313 42.059 -0.175 0.000 0.893 122 L HN 0.392 nan 8.230 nan 0.000 0.432 123 G N -1.140 107.528 108.800 -0.221 0.000 2.418 123 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 123 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 123 G C 1.737 176.507 174.900 -0.216 0.000 1.158 123 G CA 0.900 45.888 45.100 -0.187 0.000 0.771 123 G HN 0.341 nan 8.290 nan 0.000 0.545 124 S N -0.219 115.357 115.700 -0.206 0.000 2.368 124 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 124 S C 2.244 176.681 174.600 -0.271 0.000 1.029 124 S CA 0.983 59.074 58.200 -0.182 0.000 0.988 124 S CB -0.185 62.964 63.200 -0.084 0.000 0.838 124 S HN 0.436 nan 8.310 nan 0.000 0.462 125 R N 1.208 121.469 120.500 -0.399 0.000 2.080 125 R HA -0.118 4.222 4.340 -0.001 0.000 0.236 125 R C 1.986 178.095 176.300 -0.318 0.000 1.137 125 R CA 1.445 57.301 56.100 -0.407 0.000 0.943 125 R CB -0.173 29.733 30.300 -0.657 0.000 0.846 125 R HN 0.255 nan 8.270 nan 0.000 0.431 126 E N 0.261 120.276 120.200 -0.309 0.000 2.077 126 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 126 E C 1.868 178.285 176.600 -0.306 0.000 0.989 126 E CA 1.321 57.567 56.400 -0.256 0.000 0.800 126 E CB -0.318 29.245 29.700 -0.228 0.000 0.746 126 E HN 0.462 nan 8.360 nan 0.000 0.452 127 A N 1.241 123.830 122.820 -0.386 0.000 1.877 127 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 127 A C 2.369 179.407 177.584 -0.910 0.000 1.186 127 A CA 1.194 52.843 52.037 -0.645 0.000 0.620 127 A CB -0.694 17.976 19.000 -0.550 0.000 0.822 127 A HN 0.176 nan 8.150 nan 0.000 0.443 128 I N -0.497 119.741 120.570 -0.553 0.000 2.286 128 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 128 I C 2.543 178.472 176.117 -0.313 0.000 1.115 128 I CA 1.773 62.832 61.300 -0.401 0.000 1.392 128 I CB -0.256 37.455 38.000 -0.480 0.000 1.065 128 I HN 0.405 nan 8.210 nan 0.000 0.418 129 K N 0.649 120.890 120.400 -0.265 0.000 2.063 129 K HA -0.282 4.037 4.320 -0.001 0.000 0.208 129 K C 2.384 178.924 176.600 -0.099 0.000 1.048 129 K CA 1.878 58.077 56.287 -0.147 0.000 0.928 129 K CB -0.309 32.120 32.500 -0.119 0.000 0.713 129 K HN 0.282 nan 8.250 nan 0.000 0.442 130 Y N 0.433 120.574 120.300 -0.265 0.000 2.163 130 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 130 Y C 1.629 177.504 175.900 -0.043 0.000 1.136 130 Y CA 1.614 59.600 58.100 -0.191 0.000 1.147 130 Y CB -0.527 37.761 38.460 -0.286 0.000 0.987 130 Y HN 0.043 nan 8.280 nan 0.000 0.509 131 F N -0.918 118.893 119.950 -0.231 0.000 2.126 131 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 131 F C 2.338 177.986 175.800 -0.255 0.000 1.096 131 F CA 1.067 58.891 58.000 -0.294 0.000 1.255 131 F CB -0.550 38.368 39.000 -0.137 0.000 0.997 131 F HN -0.058 nan 8.300 nan 0.000 0.479 132 V N 0.211 120.134 119.914 0.014 0.000 2.307 132 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 132 V C 1.921 177.992 176.094 -0.039 0.000 1.045 132 V CA 1.942 64.246 62.300 0.007 0.000 1.024 132 V CB -0.620 31.224 31.823 0.036 0.000 0.651 132 V HN 0.323 nan 8.190 nan 0.000 0.449 133 E N 0.392 120.546 120.200 -0.076 0.000 2.268 133 E HA -0.121 4.229 4.350 -0.001 0.000 0.195 133 E C 1.022 177.557 176.600 -0.108 0.000 0.995 133 E CA 0.866 57.223 56.400 -0.072 0.000 0.836 133 E CB -0.101 29.567 29.700 -0.053 0.000 0.763 133 E HN 0.602 nan 8.360 nan 0.000 0.491 134 N N 0.946 119.525 118.700 -0.203 0.000 2.235 134 N HA 0.009 4.749 4.740 -0.001 0.000 0.231 134 N C -0.964 174.456 175.510 -0.151 0.000 1.177 134 N CA 0.105 53.031 53.050 -0.207 0.000 0.874 134 N CB 0.868 39.124 38.487 -0.385 0.000 1.097 134 N HN -0.033 nan 8.380 nan 0.000 0.518 135 D N 1.126 121.463 120.400 -0.105 0.000 2.697 135 D HA -0.165 4.474 4.640 -0.001 0.000 0.235 135 D C -0.712 175.535 176.300 -0.088 0.000 1.167 135 D CA 0.733 54.691 54.000 -0.070 0.000 0.656 135 D CB -0.966 39.806 40.800 -0.047 0.000 1.025 135 D HN 0.433 nan 8.370 nan 0.000 0.419 136 I N 0.382 120.884 120.570 -0.113 0.000 2.404 136 I HA 0.168 4.337 4.170 -0.001 0.000 0.293 136 I C 0.845 176.812 176.117 -0.250 0.000 0.992 136 I CA -0.857 60.353 61.300 -0.150 0.000 1.149 136 I CB 1.624 39.553 38.000 -0.118 0.000 1.315 136 I HN -0.152 nan 8.210 nan 0.000 0.446 137 K N 5.291 125.541 120.400 -0.250 0.000 2.502 137 K HA 0.238 4.557 4.320 -0.001 0.000 0.244 137 K C 0.517 176.836 176.600 -0.467 0.000 1.249 137 K CA -0.268 55.851 56.287 -0.281 0.000 1.193 137 K CB 0.277 32.678 32.500 -0.164 0.000 1.674 137 K HN 0.812 nan 8.250 nan 0.000 0.302 138 G N 0.217 108.432 108.800 -0.975 0.000 2.588 138 G HA2 0.162 4.121 3.960 -0.001 0.000 0.278 138 G HA3 0.162 4.121 3.960 -0.001 0.000 0.278 138 G C -0.477 173.979 174.900 -0.740 0.000 1.307 138 G CA -0.122 44.167 45.100 -1.351 0.000 1.016 138 G HN 0.259 nan 8.290 nan 0.000 0.503 139 T N -2.065 112.258 114.554 -0.385 0.000 2.916 139 T HA 0.508 4.857 4.350 -0.001 0.000 0.305 139 T C -1.308 173.447 174.700 0.092 0.000 1.119 139 T CA -0.450 61.594 62.100 -0.093 0.000 1.008 139 T CB 1.720 70.520 68.868 -0.113 0.000 1.129 139 T HN 0.440 nan 8.240 nan 0.000 0.480 140 V N 5.280 125.242 119.914 0.080 0.000 2.540 140 V HA 0.611 4.730 4.120 -0.001 0.000 0.302 140 V C -0.452 175.654 176.094 0.021 0.000 1.035 140 V CA -0.749 61.593 62.300 0.069 0.000 0.873 140 V CB 1.640 33.504 31.823 0.068 0.000 0.992 140 V HN 0.795 nan 8.190 nan 0.000 0.428 141 I N 4.621 125.197 120.570 0.010 0.000 2.418 141 I HA 0.462 4.632 4.170 -0.001 0.000 0.287 141 I C -0.565 175.555 176.117 0.006 0.000 1.008 141 I CA -0.492 60.813 61.300 0.009 0.000 1.104 141 I CB 1.784 39.800 38.000 0.026 0.000 1.264 141 I HN 0.530 nan 8.210 nan 0.000 0.438 142 N N 6.385 125.085 118.700 -0.000 0.000 2.408 142 N HA 0.367 5.107 4.740 -0.001 0.000 0.280 142 N C -0.715 174.792 175.510 -0.006 0.000 1.002 142 N CA -0.702 52.346 53.050 -0.004 0.000 0.907 142 N CB 2.091 40.575 38.487 -0.006 0.000 1.161 142 N HN 0.455 nan 8.380 nan 0.000 0.488 143 M N 1.886 121.489 119.600 0.005 0.000 2.156 143 M HA 0.134 4.613 4.480 -0.001 0.000 0.345 143 M C 0.663 176.964 176.300 0.002 0.000 1.398 143 M CA 0.334 55.642 55.300 0.014 0.000 1.148 143 M CB 0.101 32.723 32.600 0.036 0.000 1.663 143 M HN 0.467 nan 8.290 nan 0.000 0.464 144 S N 2.513 118.207 115.700 -0.010 0.000 3.339 144 S HA 0.856 5.326 4.470 -0.001 0.000 0.221 144 S C -0.491 174.133 174.600 0.040 0.000 1.059 144 S CA -0.000 58.190 58.200 -0.017 0.000 1.365 144 S CB 0.709 63.880 63.200 -0.048 0.000 1.065 144 S HN 0.838 nan 8.310 nan 0.000 0.618 145 S N -1.261 114.479 115.700 0.067 0.000 2.611 145 S HA 0.239 4.709 4.470 -0.001 0.000 0.270 145 S C 0.505 175.194 174.600 0.148 0.000 1.131 145 S CA -0.023 58.248 58.200 0.119 0.000 0.826 145 S CB 0.609 63.952 63.200 0.239 0.000 1.095 145 S HN 1.236 nan 8.310 nan 0.000 0.461 146 V N 0.752 120.669 119.914 0.006 0.000 2.867 146 V HA 0.046 4.166 4.120 -0.001 0.000 0.260 146 V C 1.480 177.433 176.094 -0.235 0.000 1.099 146 V CA 2.109 64.338 62.300 -0.118 0.000 1.122 146 V CB -1.634 29.934 31.823 -0.425 0.000 0.708 146 V HN 0.881 nan 8.190 nan 0.000 0.490 147 H N 1.387 120.452 119.070 -0.009 0.000 2.556 147 H HA 0.112 4.667 4.556 -0.001 0.000 0.273 147 H C 1.917 177.293 175.328 0.081 0.000 1.030 147 H CA 0.782 56.837 56.048 0.011 0.000 1.156 147 H CB 0.052 29.849 29.762 0.058 0.000 1.326 147 H HN 0.808 nan 8.280 nan 0.000 0.609 148 E N 0.058 120.358 120.200 0.166 0.000 2.479 148 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 148 E C 1.644 178.332 176.600 0.147 0.000 1.049 148 E CA 0.293 56.776 56.400 0.139 0.000 0.870 148 E CB 0.431 30.200 29.700 0.114 0.000 0.944 148 E HN 0.292 nan 8.360 nan 0.000 0.492 149 K N 0.458 120.927 120.400 0.114 0.000 2.485 149 K HA 0.259 4.578 4.320 -0.001 0.000 0.200 149 K C 0.160 176.748 176.600 -0.020 0.000 1.352 149 K CA -0.156 56.154 56.287 0.038 0.000 0.953 149 K CB 0.695 33.164 32.500 -0.052 0.000 1.387 149 K HN 0.021 nan 8.250 nan 0.000 0.512 150 I N 4.462 124.992 120.570 -0.067 0.000 2.352 150 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 150 I C -2.303 173.941 176.117 0.212 0.000 1.036 150 I CA -2.415 58.860 61.300 -0.042 0.000 1.336 150 I CB 1.265 39.131 38.000 -0.225 0.000 1.407 150 I HN 0.037 nan 8.210 nan 0.000 0.497 151 P HA -0.060 nan 4.420 nan 0.000 0.270 151 P C -1.076 176.447 177.300 0.372 0.000 1.223 151 P CA -0.051 63.203 63.100 0.258 0.000 0.785 151 P CB 0.361 32.176 31.700 0.192 0.000 0.923 152 W N 3.780 125.149 121.300 0.114 0.000 2.451 152 W HA 0.346 5.006 4.660 -0.001 0.000 0.285 152 W C -2.747 173.865 176.519 0.155 0.000 1.024 152 W CA -2.644 54.722 57.345 0.037 0.000 1.421 152 W CB -0.030 29.252 29.460 -0.297 0.000 1.319 152 W HN 0.290 nan 8.180 nan 0.000 0.366 153 P HA 0.016 nan 4.420 nan 0.000 0.265 153 P C 0.350 177.634 177.300 -0.027 0.000 1.187 153 P CA 0.625 63.801 63.100 0.128 0.000 0.766 153 P CB 0.754 32.535 31.700 0.136 0.000 0.820 154 L N 0.994 122.126 121.223 -0.153 0.000 4.610 154 L HA -0.219 4.120 4.340 -0.001 0.000 0.397 154 L C 0.305 176.703 176.870 -0.787 0.000 0.806 154 L CA 1.509 56.077 54.840 -0.453 0.000 2.169 154 L CB -2.158 39.586 42.059 -0.525 0.000 1.402 154 L HN 0.442 nan 8.230 nan 0.000 0.603 155 F N -2.054 117.684 119.950 -0.353 0.000 2.688 155 F HA 0.456 4.983 4.527 -0.001 0.000 0.376 155 F C 1.166 177.061 175.800 0.158 0.000 1.428 155 F CA 0.122 58.001 58.000 -0.201 0.000 1.156 155 F CB 0.619 39.138 39.000 -0.802 0.000 1.141 155 F HN -0.184 nan 8.300 nan 0.000 0.521 156 V N 1.111 121.148 119.914 0.205 0.000 2.490 156 V HA -0.308 3.811 4.120 -0.001 0.000 0.250 156 V C 2.636 178.994 176.094 0.441 0.000 1.061 156 V CA 2.631 65.118 62.300 0.312 0.000 1.064 156 V CB -0.374 31.595 31.823 0.243 0.000 0.670 156 V HN 0.654 nan 8.190 nan 0.000 0.461 157 H N -1.584 117.614 119.070 0.214 0.000 2.389 157 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 157 H C 2.065 177.335 175.328 -0.098 0.000 1.081 157 H CA 2.025 57.975 56.048 -0.163 0.000 1.345 157 H CB -1.511 28.139 29.762 -0.186 0.000 1.393 157 H HN 0.559 nan 8.280 nan 0.000 0.520 158 Y N 1.814 122.223 120.300 0.182 0.000 2.163 158 Y HA 0.006 4.556 4.550 -0.001 0.000 0.288 158 Y C 2.877 178.877 175.900 0.167 0.000 1.136 158 Y CA 1.795 59.937 58.100 0.070 0.000 1.147 158 Y CB -0.625 37.951 38.460 0.193 0.000 0.987 158 Y HN 0.287 nan 8.280 nan 0.000 0.509 159 A N 0.457 123.526 122.820 0.416 0.000 1.902 159 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 159 A C 2.394 180.060 177.584 0.138 0.000 1.181 159 A CA 1.976 54.200 52.037 0.311 0.000 0.623 159 A CB -1.502 17.729 19.000 0.384 0.000 0.818 159 A HN 0.596 nan 8.150 nan 0.000 0.443 160 A N 0.315 123.208 122.820 0.122 0.000 1.902 160 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 160 A C 2.529 180.085 177.584 -0.047 0.000 1.181 160 A CA 2.382 54.462 52.037 0.070 0.000 0.623 160 A CB -1.034 18.033 19.000 0.111 0.000 0.818 160 A HN 1.055 nan 8.150 nan 0.000 0.443 161 S N -0.409 115.195 115.700 -0.160 0.000 2.399 161 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 161 S C 1.781 176.278 174.600 -0.172 0.000 1.022 161 S CA 1.433 59.513 58.200 -0.202 0.000 0.983 161 S CB -0.201 62.830 63.200 -0.282 0.000 0.803 161 S HN 0.437 nan 8.310 nan 0.000 0.480 162 K N 1.268 121.549 120.400 -0.197 0.000 2.186 162 K HA 0.209 4.529 4.320 -0.001 0.000 0.202 162 K C 2.374 178.953 176.600 -0.036 0.000 1.052 162 K CA 1.062 57.262 56.287 -0.145 0.000 0.965 162 K CB -1.271 31.124 32.500 -0.175 0.000 0.746 162 K HN 0.510 nan 8.250 nan 0.000 0.457 163 G N 0.904 109.707 108.800 0.005 0.000 2.408 163 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 163 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 163 G C 1.642 176.556 174.900 0.023 0.000 1.150 163 G CA 1.029 46.154 45.100 0.041 0.000 0.776 163 G HN 0.405 nan 8.290 nan 0.000 0.542 164 G N 0.539 109.340 108.800 0.003 0.000 2.408 164 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 164 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 164 G C 1.746 176.641 174.900 -0.008 0.000 1.150 164 G CA 0.952 46.050 45.100 -0.002 0.000 0.776 164 G HN 0.418 nan 8.290 nan 0.000 0.542 165 M N 0.268 119.854 119.600 -0.023 0.000 2.159 165 M HA 0.009 4.489 4.480 -0.001 0.000 0.263 165 M C 2.465 178.763 176.300 -0.004 0.000 1.063 165 M CA 1.827 57.118 55.300 -0.016 0.000 1.110 165 M CB -0.142 32.435 32.600 -0.040 0.000 1.374 165 M HN 0.249 nan 8.290 nan 0.000 0.411 166 K N 0.275 120.673 120.400 -0.003 0.000 2.009 166 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 166 K C 1.841 178.448 176.600 0.011 0.000 1.049 166 K CA 1.360 57.649 56.287 0.003 0.000 0.929 166 K CB -0.156 32.356 32.500 0.020 0.000 0.714 166 K HN 0.343 nan 8.250 nan 0.000 0.440 167 L N 1.129 122.362 121.223 0.017 0.000 2.141 167 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 167 L C 2.463 179.347 176.870 0.023 0.000 1.094 167 L CA 1.348 56.199 54.840 0.019 0.000 0.763 167 L CB -0.817 41.253 42.059 0.019 0.000 0.908 167 L HN 0.495 nan 8.230 nan 0.000 0.437 168 M N -0.757 118.859 119.600 0.025 0.000 2.086 168 M HA -0.220 4.260 4.480 -0.001 0.000 0.261 168 M C 2.127 178.464 176.300 0.062 0.000 1.067 168 M CA 1.925 57.253 55.300 0.047 0.000 1.116 168 M CB -0.132 32.502 32.600 0.058 0.000 1.348 168 M HN 0.093 nan 8.290 nan 0.000 0.407 169 T N 0.874 115.453 114.554 0.043 0.000 2.708 169 T HA -0.165 4.185 4.350 -0.001 0.000 0.266 169 T C 1.488 176.211 174.700 0.037 0.000 1.037 169 T CA 1.917 64.040 62.100 0.038 0.000 1.146 169 T CB -0.308 68.567 68.868 0.011 0.000 0.865 169 T HN 0.539 nan 8.240 nan 0.000 0.435 170 E N 0.320 120.534 120.200 0.024 0.000 2.110 170 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 170 E C 2.428 179.044 176.600 0.027 0.000 0.988 170 E CA 1.344 57.754 56.400 0.017 0.000 0.804 170 E CB -0.194 29.513 29.700 0.011 0.000 0.745 170 E HN 0.389 nan 8.360 nan 0.000 0.458 171 T N 1.589 116.166 114.554 0.038 0.000 2.737 171 T HA -0.103 4.247 4.350 -0.001 0.000 0.265 171 T C 1.977 176.721 174.700 0.073 0.000 1.038 171 T CA 0.805 62.930 62.100 0.042 0.000 1.144 171 T CB -0.192 68.703 68.868 0.044 0.000 0.866 171 T HN 0.080 nan 8.240 nan 0.000 0.434 172 L N 0.808 122.106 121.223 0.126 0.000 2.083 172 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 172 L C 3.058 180.058 176.870 0.217 0.000 1.083 172 L CA 1.171 56.151 54.840 0.233 0.000 0.752 172 L CB -0.719 41.465 42.059 0.209 0.000 0.899 172 L HN 0.245 nan 8.230 nan 0.000 0.433 173 A N 0.061 122.949 122.820 0.112 0.000 1.902 173 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 173 A C 2.212 179.821 177.584 0.042 0.000 1.181 173 A CA 1.779 53.859 52.037 0.072 0.000 0.623 173 A CB -0.612 18.403 19.000 0.024 0.000 0.818 173 A HN 0.335 nan 8.150 nan 0.000 0.443 174 L N -0.158 121.075 121.223 0.016 0.000 2.072 174 L HA -0.047 4.293 4.340 -0.001 0.000 0.205 174 L C 2.216 179.047 176.870 -0.065 0.000 1.079 174 L CA 2.566 57.392 54.840 -0.023 0.000 0.752 174 L CB -0.623 41.420 42.059 -0.026 0.000 0.906 174 L HN 0.572 nan 8.230 nan 0.000 0.436 175 E N -1.469 118.672 120.200 -0.099 0.000 2.110 175 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 175 E C 1.122 177.399 176.600 -0.539 0.000 0.988 175 E CA 1.511 57.717 56.400 -0.324 0.000 0.804 175 E CB -0.114 29.346 29.700 -0.399 0.000 0.745 175 E HN 0.693 nan 8.360 nan 0.000 0.458 176 Y N -1.333 118.975 120.300 0.012 0.000 2.531 176 Y HA 0.383 4.933 4.550 -0.001 0.000 0.249 176 Y C 1.615 177.512 175.900 -0.004 0.000 1.168 176 Y CA 0.082 58.190 58.100 0.013 0.000 1.226 176 Y CB 0.496 38.977 38.460 0.035 0.000 1.177 176 Y HN 0.100 nan 8.280 nan 0.000 0.527 177 A N 1.110 123.965 122.820 0.057 0.000 1.940 177 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 177 A C -0.200 177.391 177.584 0.013 0.000 1.176 177 A CA 1.485 53.534 52.037 0.020 0.000 0.631 177 A CB -1.530 17.458 19.000 -0.020 0.000 0.814 177 A HN 0.266 nan 8.150 nan 0.000 0.446 178 P HA -0.127 nan 4.420 nan 0.000 0.219 178 P C 0.766 178.076 177.300 0.018 0.000 1.146 178 P CA 1.263 64.364 63.100 0.002 0.000 0.808 178 P CB -0.009 31.682 31.700 -0.016 0.000 0.779 179 K N -1.696 118.731 120.400 0.046 0.000 2.410 179 K HA 0.289 4.608 4.320 -0.001 0.000 0.200 179 K C 1.057 177.667 176.600 0.016 0.000 1.023 179 K CA 0.493 56.808 56.287 0.047 0.000 1.149 179 K CB -0.192 32.368 32.500 0.102 0.000 0.859 179 K HN 0.068 nan 8.250 nan 0.000 0.514 180 G N 1.868 110.672 108.800 0.007 0.000 2.162 180 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 180 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 180 G C 0.114 174.980 174.900 -0.058 0.000 0.976 180 G CA -0.095 44.989 45.100 -0.027 0.000 0.655 180 G HN 0.288 nan 8.290 nan 0.000 0.533 181 I N 0.800 121.357 120.570 -0.021 0.000 2.352 181 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 181 I C 0.933 177.043 176.117 -0.011 0.000 1.036 181 I CA -0.503 60.769 61.300 -0.047 0.000 1.336 181 I CB 0.868 38.893 38.000 0.041 0.000 1.407 181 I HN 0.023 nan 8.210 nan 0.000 0.497 182 R N 4.828 125.295 120.500 -0.055 0.000 2.407 182 R HA 0.687 5.027 4.340 -0.001 0.000 0.303 182 R C -1.240 175.053 176.300 -0.012 0.000 0.981 182 R CA -0.579 55.497 56.100 -0.040 0.000 0.905 182 R CB 1.876 32.129 30.300 -0.079 0.000 1.099 182 R HN 0.362 nan 8.270 nan 0.000 0.459 183 V N 3.671 123.587 119.914 0.003 0.000 2.482 183 V HA 0.432 4.552 4.120 -0.001 0.000 0.295 183 V C -0.633 175.459 176.094 -0.004 0.000 1.026 183 V CA -0.965 61.344 62.300 0.016 0.000 0.856 183 V CB 1.588 33.440 31.823 0.048 0.000 1.001 183 V HN 0.785 nan 8.190 nan 0.000 0.424 184 N N 2.865 121.558 118.700 -0.012 0.000 2.455 184 N HA 0.540 5.279 4.740 -0.001 0.000 0.278 184 N C -1.323 174.170 175.510 -0.029 0.000 1.291 184 N CA -0.744 52.291 53.050 -0.024 0.000 0.780 184 N CB 2.437 40.909 38.487 -0.025 0.000 1.520 184 N HN 0.528 nan 8.380 nan 0.000 0.486 185 N N 0.265 118.930 118.700 -0.058 0.000 2.370 185 N HA 0.570 5.309 4.740 -0.001 0.000 0.303 185 N C -0.757 174.689 175.510 -0.106 0.000 1.103 185 N CA -0.336 52.667 53.050 -0.079 0.000 0.848 185 N CB 1.780 40.197 38.487 -0.116 0.000 1.235 185 N HN 0.399 nan 8.380 nan 0.000 0.496 186 I N -0.067 120.454 120.570 -0.082 0.000 2.433 186 I HA 0.452 4.621 4.170 -0.001 0.000 0.292 186 I C 0.508 176.563 176.117 -0.103 0.000 1.001 186 I CA -0.841 60.412 61.300 -0.078 0.000 1.119 186 I CB 2.058 40.056 38.000 -0.004 0.000 1.289 186 I HN 0.501 nan 8.210 nan 0.000 0.438 187 G N 6.582 115.292 108.800 -0.150 0.000 3.205 187 G HA2 0.539 4.499 3.960 -0.001 0.000 0.343 187 G HA3 0.539 4.499 3.960 -0.001 0.000 0.343 187 G C -2.917 172.046 174.900 0.104 0.000 1.305 187 G CA -1.194 43.881 45.100 -0.042 0.000 1.120 187 G HN 0.251 nan 8.290 nan 0.000 0.472 188 P HA 0.220 nan 4.420 nan 0.000 0.271 188 P C 0.883 178.191 177.300 0.013 0.000 1.218 188 P CA 0.098 63.226 63.100 0.047 0.000 0.780 188 P CB 1.805 33.534 31.700 0.048 0.000 0.901 189 G N 1.204 109.989 108.800 -0.025 0.000 2.975 189 G HA2 0.482 4.442 3.960 -0.001 0.000 0.159 189 G HA3 0.482 4.442 3.960 -0.001 0.000 0.159 189 G C -0.666 174.192 174.900 -0.070 0.000 1.525 189 G CA -0.388 44.653 45.100 -0.099 0.000 1.075 189 G HN 0.588 nan 8.290 nan 0.000 0.574 190 A N -0.053 122.722 122.820 -0.076 0.000 2.350 190 A HA 0.563 4.883 4.320 -0.001 0.000 0.293 190 A C -0.359 177.251 177.584 0.043 0.000 1.231 190 A CA -0.125 51.916 52.037 0.008 0.000 0.883 190 A CB -0.217 18.758 19.000 -0.042 0.000 1.133 190 A HN 0.311 nan 8.150 nan 0.000 0.533 191 I N 1.858 122.509 120.570 0.134 0.000 2.603 191 I HA 0.211 4.380 4.170 -0.001 0.000 0.300 191 I C 0.168 176.437 176.117 0.254 0.000 1.017 191 I CA -0.991 60.393 61.300 0.140 0.000 1.098 191 I CB 1.688 39.747 38.000 0.098 0.000 1.279 191 I HN 0.700 nan 8.210 nan 0.000 0.437 192 N N 3.843 122.671 118.700 0.214 0.000 2.819 192 N HA 0.111 4.851 4.740 -0.001 0.000 0.284 192 N C -0.393 175.213 175.510 0.161 0.000 1.196 192 N CA 0.017 53.218 53.050 0.252 0.000 1.114 192 N CB 0.048 38.646 38.487 0.185 0.000 1.437 192 N HN 0.734 nan 8.380 nan 0.000 0.518 193 T N -0.541 114.091 114.554 0.128 0.000 2.950 193 T HA 0.444 4.794 4.350 -0.001 0.000 0.288 193 T C -1.547 173.169 174.700 0.026 0.000 1.035 193 T CA -1.777 60.363 62.100 0.067 0.000 1.028 193 T CB 1.881 70.781 68.868 0.053 0.000 1.109 193 T HN 0.042 nan 8.240 nan 0.000 0.514 194 P HA -0.167 nan 4.420 nan 0.000 0.216 194 P C 1.613 178.893 177.300 -0.034 0.000 1.154 194 P CA 0.827 63.928 63.100 0.001 0.000 0.865 194 P CB -0.039 31.668 31.700 0.011 0.000 0.789 195 I N 0.084 120.632 120.570 -0.037 0.000 2.657 195 I HA -0.148 4.022 4.170 -0.001 0.000 0.261 195 I C 1.121 177.153 176.117 -0.142 0.000 1.212 195 I CA 1.430 62.694 61.300 -0.061 0.000 1.453 195 I CB -0.668 37.310 38.000 -0.037 0.000 1.092 195 I HN -0.110 nan 8.210 nan 0.000 0.452 196 N N -0.191 118.378 118.700 -0.218 0.000 2.187 196 N HA 0.266 5.005 4.740 -0.001 0.000 0.212 196 N C 1.606 176.828 175.510 -0.480 0.000 1.152 196 N CA 0.727 53.458 53.050 -0.533 0.000 0.872 196 N CB 0.468 38.432 38.487 -0.872 0.000 1.025 196 N HN 0.353 nan 8.380 nan 0.000 0.514 197 A N 1.601 124.317 122.820 -0.174 0.000 1.972 197 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 197 A C 2.183 179.749 177.584 -0.030 0.000 1.169 197 A CA 1.467 53.477 52.037 -0.045 0.000 0.635 197 A CB -0.120 18.876 19.000 -0.006 0.000 0.810 197 A HN 0.326 nan 8.150 nan 0.000 0.446 198 E N 0.738 120.895 120.200 -0.073 0.000 2.033 198 E HA -0.184 4.166 4.350 -0.001 0.000 0.189 198 E C 1.932 178.524 176.600 -0.014 0.000 0.979 198 E CA 1.587 57.969 56.400 -0.030 0.000 0.802 198 E CB -0.749 28.932 29.700 -0.032 0.000 0.763 198 E HN 0.600 nan 8.360 nan 0.000 0.449 199 K N 0.202 120.547 120.400 -0.091 0.000 2.063 199 K HA -0.085 4.235 4.320 -0.001 0.000 0.208 199 K C 2.113 178.838 176.600 0.207 0.000 1.048 199 K CA 1.469 57.749 56.287 -0.011 0.000 0.928 199 K CB -0.298 32.123 32.500 -0.131 0.000 0.713 199 K HN 0.209 nan 8.250 nan 0.000 0.442 200 F N -0.010 119.962 119.950 0.036 0.000 2.710 200 F HA 0.053 4.579 4.527 -0.000 0.000 0.298 200 F C 2.263 178.081 175.800 0.029 0.000 1.137 200 F CA -0.246 57.774 58.000 0.033 0.000 1.444 200 F CB 0.113 39.133 39.000 0.033 0.000 1.111 200 F HN 0.157 nan 8.300 nan 0.000 0.580 201 A N -0.279 122.656 122.820 0.192 0.000 1.929 201 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 201 A C 0.697 178.339 177.584 0.096 0.000 1.176 201 A CA 0.842 52.949 52.037 0.116 0.000 0.628 201 A CB -0.557 18.485 19.000 0.071 0.000 0.816 201 A HN 0.223 nan 8.150 nan 0.000 0.444 202 D N 0.141 120.601 120.400 0.100 0.000 2.346 202 D HA 0.163 4.802 4.640 -0.001 0.000 0.260 202 D C -1.168 175.182 176.300 0.084 0.000 1.252 202 D CA -1.983 52.065 54.000 0.080 0.000 0.895 202 D CB 0.946 41.791 40.800 0.075 0.000 1.097 202 D HN 0.103 nan 8.370 nan 0.000 0.489 203 P HA -0.216 nan 4.420 nan 0.000 0.218 203 P C 1.005 178.332 177.300 0.045 0.000 1.146 203 P CA 1.099 64.228 63.100 0.048 0.000 0.813 203 P CB 0.350 32.071 31.700 0.036 0.000 0.778 204 E N -0.238 119.991 120.200 0.049 0.000 2.158 204 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 204 E C 2.246 178.882 176.600 0.059 0.000 0.982 204 E CA 0.582 57.009 56.400 0.046 0.000 0.823 204 E CB -0.109 29.616 29.700 0.042 0.000 0.766 204 E HN 0.267 nan 8.360 nan 0.000 0.468 205 Q N 0.028 119.878 119.800 0.083 0.000 2.123 205 Q HA -0.088 4.252 4.340 -0.001 0.000 0.196 205 Q C 2.296 178.366 176.000 0.117 0.000 0.958 205 Q CA 0.896 56.769 55.803 0.116 0.000 0.841 205 Q CB -0.125 28.704 28.738 0.152 0.000 0.915 205 Q HN 0.155 nan 8.270 nan 0.000 0.455 206 R N 1.048 121.613 120.500 0.109 0.000 2.094 206 R HA -0.186 4.154 4.340 -0.001 0.000 0.239 206 R C 2.117 178.397 176.300 -0.033 0.000 1.137 206 R CA 1.654 57.766 56.100 0.020 0.000 0.943 206 R CB -0.400 29.915 30.300 0.025 0.000 0.850 206 R HN 0.201 nan 8.270 nan 0.000 0.433 207 A N 0.389 123.209 122.820 0.000 0.000 2.019 207 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 207 A C 1.754 179.336 177.584 -0.004 0.000 1.164 207 A CA 1.937 53.970 52.037 -0.007 0.000 0.644 207 A CB -0.615 18.389 19.000 0.008 0.000 0.805 207 A HN 0.610 nan 8.150 nan 0.000 0.449 208 D N -0.904 119.507 120.400 0.018 0.000 2.123 208 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 208 D C 1.837 178.146 176.300 0.016 0.000 0.976 208 D CA 1.310 55.328 54.000 0.029 0.000 0.831 208 D CB 0.056 40.892 40.800 0.060 0.000 0.974 208 D HN 0.144 nan 8.370 nan 0.000 0.469 209 V N 0.722 120.637 119.914 0.002 0.000 2.358 209 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 209 V C 2.048 178.088 176.094 -0.091 0.000 1.047 209 V CA 1.653 63.931 62.300 -0.036 0.000 1.035 209 V CB -0.483 31.281 31.823 -0.097 0.000 0.658 209 V HN 0.257 nan 8.190 nan 0.000 0.452 210 E N 0.832 120.968 120.200 -0.108 0.000 2.204 210 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 210 E C 2.226 178.789 176.600 -0.060 0.000 0.990 210 E CA 1.463 57.804 56.400 -0.097 0.000 0.821 210 E CB -0.227 29.427 29.700 -0.076 0.000 0.750 210 E HN 0.754 nan 8.360 nan 0.000 0.477 211 S N 0.153 115.830 115.700 -0.038 0.000 2.515 211 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 211 S C 1.738 176.323 174.600 -0.025 0.000 0.987 211 S CA 0.542 58.729 58.200 -0.023 0.000 0.936 211 S CB -0.072 63.124 63.200 -0.008 0.000 0.766 211 S HN 0.170 nan 8.310 nan 0.000 0.528 212 M N 0.792 120.369 119.600 -0.038 0.000 2.428 212 M HA 0.427 4.906 4.480 -0.001 0.000 0.239 212 M C -0.495 175.758 176.300 -0.078 0.000 1.121 212 M CA 0.286 55.559 55.300 -0.045 0.000 1.019 212 M CB 0.216 32.792 32.600 -0.039 0.000 1.485 212 M HN 0.218 nan 8.290 nan 0.000 0.484 213 I N 0.640 121.157 120.570 -0.089 0.000 2.390 213 I HA 0.225 4.394 4.170 -0.001 0.000 0.283 213 I C -1.864 174.194 176.117 -0.098 0.000 1.016 213 I CA -1.955 59.271 61.300 -0.123 0.000 1.151 213 I CB 1.309 39.205 38.000 -0.173 0.000 1.293 213 I HN -0.152 nan 8.210 nan 0.000 0.458 214 P HA -0.168 nan 4.420 nan 0.000 0.216 214 P C 1.675 178.945 177.300 -0.051 0.000 1.154 214 P CA 1.651 64.721 63.100 -0.051 0.000 0.865 214 P CB 0.169 31.844 31.700 -0.042 0.000 0.789 215 M N -2.790 116.752 119.600 -0.095 0.000 2.549 215 M HA 0.038 4.518 4.480 -0.001 0.000 0.260 215 M C 1.344 177.642 176.300 -0.003 0.000 1.076 215 M CA 1.385 56.644 55.300 -0.069 0.000 1.090 215 M CB -0.695 31.797 32.600 -0.178 0.000 1.418 215 M HN 0.121 nan 8.290 nan 0.000 0.486 216 G N 0.721 109.491 108.800 -0.049 0.000 2.179 216 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 216 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 216 G C -0.213 174.734 174.900 0.078 0.000 0.977 216 G CA 0.519 45.629 45.100 0.016 0.000 0.641 216 G HN 0.645 nan 8.290 nan 0.000 0.533 217 Y N -1.333 118.928 120.300 -0.065 0.000 2.562 217 Y HA 0.772 5.322 4.550 -0.001 0.000 0.345 217 Y C -0.223 175.618 175.900 -0.098 0.000 1.045 217 Y CA -2.474 55.579 58.100 -0.079 0.000 1.028 217 Y CB 0.989 39.415 38.460 -0.057 0.000 1.297 217 Y HN 0.122 nan 8.280 nan 0.000 0.463 218 I N 3.604 124.179 120.570 0.010 0.000 2.471 218 I HA 0.343 4.512 4.170 -0.001 0.000 0.286 218 I C 1.143 177.311 176.117 0.085 0.000 1.079 218 I CA -0.033 61.209 61.300 -0.096 0.000 1.398 218 I CB 0.671 38.529 38.000 -0.236 0.000 1.403 218 I HN 0.976 nan 8.210 nan 0.000 0.530 219 G N 5.496 114.292 108.800 -0.008 0.000 2.636 219 G HA2 0.176 4.135 3.960 -0.001 0.000 0.246 219 G HA3 0.176 4.135 3.960 -0.001 0.000 0.246 219 G C -0.234 174.746 174.900 0.134 0.000 1.216 219 G CA -0.434 44.728 45.100 0.104 0.000 0.854 219 G HN 0.547 nan 8.290 nan 0.000 0.572 220 E N 0.912 121.198 120.200 0.143 0.000 2.222 220 E HA 0.215 4.564 4.350 -0.001 0.000 0.272 220 E C -1.566 175.084 176.600 0.083 0.000 0.982 220 E CA -2.019 54.443 56.400 0.104 0.000 0.842 220 E CB 1.805 31.555 29.700 0.083 0.000 1.144 220 E HN 0.076 nan 8.360 nan 0.000 0.397 221 P HA -0.159 nan 4.420 nan 0.000 0.216 221 P C 0.611 177.944 177.300 0.055 0.000 1.150 221 P CA 1.294 64.434 63.100 0.065 0.000 0.843 221 P CB 0.421 32.159 31.700 0.063 0.000 0.787 222 E N -0.264 119.965 120.200 0.048 0.000 2.153 222 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 222 E C 1.781 178.403 176.600 0.036 0.000 0.988 222 E CA 1.055 57.476 56.400 0.035 0.000 0.811 222 E CB -0.739 28.977 29.700 0.027 0.000 0.746 222 E HN 0.447 nan 8.360 nan 0.000 0.466 223 E N -0.282 119.948 120.200 0.049 0.000 2.268 223 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 223 E C 1.423 178.048 176.600 0.043 0.000 0.995 223 E CA 0.426 56.856 56.400 0.050 0.000 0.836 223 E CB 0.117 29.860 29.700 0.073 0.000 0.763 223 E HN 0.233 nan 8.360 nan 0.000 0.491 224 I N 0.436 121.034 120.570 0.046 0.000 2.494 224 I HA -0.031 4.138 4.170 -0.001 0.000 0.250 224 I C 2.392 178.538 176.117 0.048 0.000 1.112 224 I CA 0.622 61.951 61.300 0.048 0.000 1.438 224 I CB -1.249 36.783 38.000 0.054 0.000 1.111 224 I HN -0.032 nan 8.210 nan 0.000 0.431 225 A N 1.147 123.989 122.820 0.038 0.000 1.978 225 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 225 A C 2.517 180.086 177.584 -0.024 0.000 1.170 225 A CA 1.839 53.882 52.037 0.010 0.000 0.636 225 A CB -0.607 18.392 19.000 -0.002 0.000 0.810 225 A HN 0.392 nan 8.150 nan 0.000 0.448 226 A N -0.600 122.228 122.820 0.013 0.000 1.930 226 A HA 0.042 4.362 4.320 -0.001 0.000 0.217 226 A C 2.192 179.828 177.584 0.087 0.000 1.175 226 A CA 1.663 53.727 52.037 0.045 0.000 0.627 226 A CB -0.750 18.277 19.000 0.046 0.000 0.815 226 A HN 0.370 nan 8.150 nan 0.000 0.443 227 V N -0.166 119.794 119.914 0.076 0.000 2.358 227 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 227 V C 3.044 179.226 176.094 0.146 0.000 1.047 227 V CA 1.832 64.203 62.300 0.120 0.000 1.035 227 V CB -1.227 30.644 31.823 0.081 0.000 0.658 227 V HN 0.596 nan 8.190 nan 0.000 0.452 228 A N 0.095 122.973 122.820 0.096 0.000 1.902 228 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 228 A C 2.420 180.063 177.584 0.099 0.000 1.181 228 A CA 2.114 54.231 52.037 0.133 0.000 0.623 228 A CB -0.763 18.356 19.000 0.198 0.000 0.818 228 A HN 0.564 nan 8.150 nan 0.000 0.443 229 A N -1.658 121.090 122.820 -0.121 0.000 1.902 229 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 229 A C 1.984 179.391 177.584 -0.295 0.000 1.181 229 A CA 1.555 53.415 52.037 -0.296 0.000 0.623 229 A CB -0.855 17.979 19.000 -0.277 0.000 0.818 229 A HN 0.843 nan 8.150 nan 0.000 0.443 230 W N 0.548 121.637 121.300 -0.350 0.000 2.379 230 W HA -0.107 4.552 4.660 -0.001 0.000 0.307 230 W C 1.766 178.109 176.519 -0.294 0.000 1.200 230 W CA 1.732 58.791 57.345 -0.475 0.000 1.297 230 W CB -0.382 28.983 29.460 -0.158 0.000 1.140 230 W HN 0.235 nan 8.180 nan 0.000 0.507 231 L N 0.488 121.630 121.223 -0.135 0.000 2.127 231 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 231 L C 2.564 179.265 176.870 -0.281 0.000 1.089 231 L CA 1.390 56.077 54.840 -0.255 0.000 0.757 231 L CB -1.059 40.998 42.059 -0.003 0.000 0.899 231 L HN 0.129 nan 8.230 nan 0.000 0.434 232 A N -0.632 122.089 122.820 -0.164 0.000 2.016 232 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 232 A C 1.556 179.021 177.584 -0.200 0.000 1.162 232 A CA 0.811 52.791 52.037 -0.094 0.000 0.662 232 A CB -0.346 18.745 19.000 0.151 0.000 0.812 232 A HN 0.468 nan 8.150 nan 0.000 0.450 233 S N -0.122 115.351 115.700 -0.377 0.000 2.608 233 S HA 0.233 4.702 4.470 -0.001 0.000 0.261 233 S C 1.158 175.547 174.600 -0.351 0.000 1.314 233 S CA 0.299 58.270 58.200 -0.381 0.000 0.992 233 S CB 0.938 63.757 63.200 -0.635 0.000 0.935 233 S HN 0.806 nan 8.310 nan 0.000 0.564 234 S N -0.183 115.389 115.700 -0.214 0.000 2.561 234 S HA 0.013 4.483 4.470 -0.001 0.000 0.225 234 S C 1.192 175.687 174.600 -0.175 0.000 0.977 234 S CA 0.171 58.274 58.200 -0.162 0.000 0.926 234 S CB -0.478 62.675 63.200 -0.078 0.000 0.769 234 S HN 0.716 nan 8.310 nan 0.000 0.533 235 E N 1.910 121.966 120.200 -0.240 0.000 2.268 235 E HA 0.066 4.415 4.350 -0.001 0.000 0.195 235 E C 1.377 177.789 176.600 -0.314 0.000 0.995 235 E CA 0.990 57.296 56.400 -0.156 0.000 0.836 235 E CB -0.265 29.435 29.700 -0.001 0.000 0.763 235 E HN 0.726 nan 8.360 nan 0.000 0.491 236 A N 1.127 123.550 122.820 -0.662 0.000 2.684 236 A HA 0.124 4.444 4.320 -0.001 0.000 0.288 236 A C 1.807 179.213 177.584 -0.296 0.000 1.337 236 A CA 0.324 51.947 52.037 -0.690 0.000 0.946 236 A CB -0.319 17.951 19.000 -1.218 0.000 1.093 236 A HN 0.142 nan 8.150 nan 0.000 0.543 237 S N -1.064 114.540 115.700 -0.161 0.000 2.400 237 S HA -0.211 4.259 4.470 -0.001 0.000 0.232 237 S C 1.264 175.904 174.600 0.067 0.000 1.025 237 S CA 1.408 59.574 58.200 -0.057 0.000 0.993 237 S CB -0.528 62.656 63.200 -0.028 0.000 0.808 237 S HN 0.595 nan 8.310 nan 0.000 0.478 238 Y N 1.623 121.878 120.300 -0.074 0.000 2.571 238 Y HA 0.528 5.077 4.550 -0.001 0.000 0.275 238 Y C -0.230 175.654 175.900 -0.027 0.000 1.179 238 Y CA -1.269 56.809 58.100 -0.037 0.000 1.242 238 Y CB 0.309 38.763 38.460 -0.010 0.000 1.126 238 Y HN 0.055 nan 8.280 nan 0.000 0.524 239 V N 0.678 120.578 119.914 -0.024 0.000 2.384 239 V HA 0.526 4.646 4.120 -0.001 0.000 0.287 239 V C -0.063 175.979 176.094 -0.085 0.000 1.020 239 V CA -0.339 61.930 62.300 -0.053 0.000 0.850 239 V CB 1.462 33.277 31.823 -0.014 0.000 0.987 239 V HN 0.186 nan 8.190 nan 0.000 0.436 240 T N 2.756 117.257 114.554 -0.090 0.000 2.942 240 T HA 0.577 4.926 4.350 -0.001 0.000 0.327 240 T C 0.525 175.192 174.700 -0.055 0.000 1.360 240 T CA 0.749 62.806 62.100 -0.071 0.000 1.055 240 T CB 1.399 70.220 68.868 -0.078 0.000 1.261 240 T HN 1.582 nan 8.240 nan 0.000 0.485 241 G N 2.556 111.335 108.800 -0.034 0.000 2.159 241 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.256 241 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.256 241 G C 0.274 175.156 174.900 -0.029 0.000 0.977 241 G CA 0.599 45.684 45.100 -0.025 0.000 0.652 241 G HN 1.319 nan 8.290 nan 0.000 0.531 242 I N -2.393 118.156 120.570 -0.035 0.000 3.062 242 I HA 0.877 5.046 4.170 -0.001 0.000 0.318 242 I C -0.033 176.028 176.117 -0.093 0.000 1.026 242 I CA -0.898 60.374 61.300 -0.046 0.000 1.096 242 I CB 1.994 39.980 38.000 -0.023 0.000 1.348 242 I HN -0.061 nan 8.210 nan 0.000 0.543 243 T N 4.140 118.594 114.554 -0.165 0.000 2.815 243 T HA 0.409 4.759 4.350 -0.001 0.000 0.289 243 T C -0.545 173.897 174.700 -0.430 0.000 1.000 243 T CA -0.295 61.596 62.100 -0.348 0.000 0.958 243 T CB 0.935 69.482 68.868 -0.535 0.000 0.944 243 T HN 0.470 nan 8.240 nan 0.000 0.442 244 L N 4.862 125.902 121.223 -0.305 0.000 2.259 244 L HA 0.515 4.855 4.340 -0.001 0.000 0.288 244 L C -0.904 175.827 176.870 -0.232 0.000 1.051 244 L CA -0.702 54.030 54.840 -0.180 0.000 0.824 244 L CB -0.021 42.023 42.059 -0.023 0.000 1.206 244 L HN 0.590 nan 8.230 nan 0.000 0.429 245 F N 3.848 123.790 119.950 -0.013 0.000 2.427 245 F HA 0.385 4.912 4.527 -0.001 0.000 0.352 245 F C 0.793 176.567 175.800 -0.043 0.000 1.100 245 F CA -0.293 57.685 58.000 -0.037 0.000 1.191 245 F CB 1.206 40.173 39.000 -0.055 0.000 1.128 245 F HN 0.502 nan 8.300 nan 0.000 0.533 246 A N 2.934 125.835 122.820 0.135 0.000 2.842 246 A HA 0.410 4.730 4.320 -0.001 0.000 0.339 246 A C -0.503 177.093 177.584 0.020 0.000 1.177 246 A CA -0.585 51.482 52.037 0.050 0.000 0.797 246 A CB -0.200 18.818 19.000 0.030 0.000 1.094 246 A HN 0.715 nan 8.150 nan 0.000 0.474 247 D N 0.405 120.796 120.400 -0.014 0.000 2.582 247 D HA 0.239 4.879 4.640 -0.001 0.000 0.246 247 D C 0.962 177.171 176.300 -0.151 0.000 1.334 247 D CA 0.458 54.407 54.000 -0.085 0.000 0.805 247 D CB -0.362 40.376 40.800 -0.103 0.000 1.087 247 D HN 1.111 nan 8.370 nan 0.000 0.499 248 G N 0.292 108.996 108.800 -0.160 0.000 2.187 248 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.261 248 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.261 248 G C 1.237 176.043 174.900 -0.157 0.000 1.000 248 G CA 0.706 45.676 45.100 -0.217 0.000 0.718 248 G HN 1.492 nan 8.290 nan 0.000 0.519 249 G N -1.359 107.367 108.800 -0.123 0.000 2.159 249 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.227 249 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.227 249 G C 1.055 175.876 174.900 -0.131 0.000 0.986 249 G CA 1.266 46.303 45.100 -0.105 0.000 0.651 249 G HN 1.255 nan 8.290 nan 0.000 0.523 250 M N 1.163 120.660 119.600 -0.171 0.000 2.106 250 M HA -0.118 4.362 4.480 -0.001 0.000 0.259 250 M C 2.665 178.807 176.300 -0.265 0.000 1.068 250 M CA 2.833 58.009 55.300 -0.206 0.000 1.100 250 M CB -0.276 32.181 32.600 -0.239 0.000 1.351 250 M HN 0.567 nan 8.290 nan 0.000 0.404 251 T N -1.979 112.374 114.554 -0.335 0.000 3.163 251 T HA -0.011 4.338 4.350 -0.001 0.000 0.260 251 T C 1.079 175.613 174.700 -0.278 0.000 1.156 251 T CA 0.349 62.192 62.100 -0.429 0.000 1.072 251 T CB -0.217 68.249 68.868 -0.670 0.000 0.937 251 T HN 0.397 nan 8.240 nan 0.000 0.528 252 Q N 0.771 120.491 119.800 -0.134 0.000 2.225 252 Q HA 0.194 4.534 4.340 -0.001 0.000 0.222 252 Q C -0.774 175.353 176.000 0.212 0.000 0.887 252 Q CA -0.387 55.441 55.803 0.042 0.000 0.958 252 Q CB -0.832 27.913 28.738 0.012 0.000 1.058 252 Q HN 0.747 nan 8.270 nan 0.000 0.459 253 Y N 0.328 120.600 120.300 -0.047 0.000 2.973 253 Y HA -0.200 4.349 4.550 -0.001 0.000 0.153 253 Y C -1.216 174.754 175.900 0.116 0.000 1.748 253 Y CA 0.045 58.176 58.100 0.052 0.000 0.920 253 Y CB -1.355 37.132 38.460 0.044 0.000 1.478 253 Y HN 0.243 nan 8.280 nan 0.000 0.366 254 P HA -0.234 nan 4.420 nan 0.000 0.218 254 P C 1.417 178.785 177.300 0.114 0.000 1.146 254 P CA 2.070 65.225 63.100 0.091 0.000 0.813 254 P CB 0.077 31.784 31.700 0.012 0.000 0.778 255 S N -1.747 114.041 115.700 0.147 0.000 2.547 255 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 255 S C 1.279 175.819 174.600 -0.100 0.000 0.980 255 S CA 0.306 58.520 58.200 0.023 0.000 0.941 255 S CB -1.339 61.854 63.200 -0.013 0.000 0.763 255 S HN 0.006 nan 8.310 nan 0.000 0.532 256 F N 2.022 122.006 119.950 0.057 0.000 2.660 256 F HA 0.374 4.901 4.527 -0.001 0.000 0.302 256 F C 1.249 177.058 175.800 0.015 0.000 1.103 256 F CA -0.650 57.367 58.000 0.029 0.000 1.340 256 F CB -0.139 38.870 39.000 0.015 0.000 1.048 256 F HN 0.179 nan 8.300 nan 0.000 0.551 257 Q N 0.392 120.259 119.800 0.112 0.000 2.421 257 Q HA 0.335 4.675 4.340 -0.001 0.000 0.255 257 Q C 1.117 177.139 176.000 0.038 0.000 1.013 257 Q CA 0.616 56.460 55.803 0.069 0.000 0.895 257 Q CB 0.801 29.563 28.738 0.041 0.000 1.271 257 Q HN 0.348 nan 8.270 nan 0.000 0.460 258 A N 1.556 124.397 122.820 0.035 0.000 2.905 258 A HA -0.191 4.128 4.320 -0.001 0.000 0.260 258 A C 1.057 178.657 177.584 0.026 0.000 1.398 258 A CA 0.931 52.981 52.037 0.021 0.000 0.840 258 A CB -2.417 16.586 19.000 0.006 0.000 1.059 258 A HN 1.566 nan 8.150 nan 0.000 0.647 259 G N -1.532 107.300 108.800 0.052 0.000 2.244 259 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.274 259 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.274 259 G C 0.288 175.217 174.900 0.049 0.000 1.002 259 G CA 1.526 46.665 45.100 0.065 0.000 0.740 259 G HN 1.516 nan 8.290 nan 0.000 0.516 260 R N 0.130 120.634 120.500 0.007 0.000 2.758 260 R HA 0.424 4.764 4.340 -0.001 0.000 0.263 260 R C 1.257 177.504 176.300 -0.087 0.000 1.010 260 R CA 1.504 57.566 56.100 -0.062 0.000 1.114 260 R CB -0.100 30.124 30.300 -0.127 0.000 0.985 260 R HN 1.745 nan 8.270 nan 0.000 0.439 261 G N 0.000 108.749 108.800 -0.085 0.000 5.446 261 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 261 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 261 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 261 G HN 0.000 nan 8.290 nan 0.000 0.925