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 1q7b_1_C DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGITR DNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVG TMGNGGQANY DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRA LSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM YMV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.304 175.510 -0.343 0.000 1.280 2 N CA 0.000 52.887 53.050 -0.271 0.000 0.885 2 N CB 0.000 38.422 38.487 -0.109 0.000 1.341 3 F N 0.895 120.854 119.950 0.016 0.000 2.660 3 F HA 0.214 4.742 4.527 0.001 0.000 0.302 3 F C 1.364 177.171 175.800 0.012 0.000 1.103 3 F CA -0.292 57.717 58.000 0.015 0.000 1.340 3 F CB 0.232 39.241 39.000 0.016 0.000 1.048 3 F HN 0.415 nan 8.300 nan 0.000 0.551 4 E N 0.801 121.074 120.200 0.122 0.000 2.585 4 E HA 0.158 4.508 4.350 0.001 0.000 0.252 4 E C 1.324 177.969 176.600 0.075 0.000 0.981 4 E CA 0.985 57.437 56.400 0.086 0.000 0.943 4 E CB 0.157 29.883 29.700 0.043 0.000 0.923 4 E HN 0.568 nan 8.360 nan 0.000 0.486 5 G N 4.007 112.854 108.800 0.079 0.000 2.195 5 G HA2 -0.225 3.736 3.960 0.001 0.000 0.246 5 G HA3 -0.225 3.736 3.960 0.001 0.000 0.246 5 G C -0.012 174.935 174.900 0.079 0.000 0.984 5 G CA 0.143 45.283 45.100 0.067 0.000 0.633 5 G HN 0.466 nan 8.290 nan 0.000 0.525 6 K N 0.464 120.930 120.400 0.109 0.000 2.174 6 K HA 0.661 4.981 4.320 0.001 0.000 0.275 6 K C 0.316 176.947 176.600 0.052 0.000 1.015 6 K CA -0.499 55.855 56.287 0.111 0.000 0.933 6 K CB 1.395 34.018 32.500 0.205 0.000 1.025 6 K HN 0.338 nan 8.250 nan 0.000 0.463 7 I N 1.820 122.403 120.570 0.022 0.000 2.362 7 I HA 0.306 4.477 4.170 0.001 0.000 0.289 7 I C -0.205 175.863 176.117 -0.082 0.000 0.994 7 I CA -0.784 60.489 61.300 -0.045 0.000 1.158 7 I CB 1.781 39.771 38.000 -0.017 0.000 1.315 7 I HN 0.492 nan 8.210 nan 0.000 0.451 8 A N 6.848 129.581 122.820 -0.146 0.000 2.342 8 A HA 0.790 5.110 4.320 0.001 0.000 0.323 8 A C -1.264 176.224 177.584 -0.161 0.000 1.125 8 A CA -0.507 51.438 52.037 -0.153 0.000 0.785 8 A CB 1.573 20.451 19.000 -0.205 0.000 1.221 8 A HN 0.593 nan 8.150 nan 0.000 0.463 9 L N 3.273 124.422 121.223 -0.125 0.000 2.319 9 L HA 0.696 5.036 4.340 0.001 0.000 0.281 9 L C -1.221 175.594 176.870 -0.092 0.000 1.005 9 L CA -0.263 54.510 54.840 -0.112 0.000 0.828 9 L CB 1.628 43.634 42.059 -0.088 0.000 1.227 9 L HN 0.366 nan 8.230 nan 0.000 0.415 10 V N 3.893 123.756 119.914 -0.085 0.000 2.350 10 V HA 0.447 4.568 4.120 0.001 0.000 0.285 10 V C 0.311 176.378 176.094 -0.045 0.000 1.014 10 V CA -0.377 61.887 62.300 -0.060 0.000 0.831 10 V CB 1.507 33.300 31.823 -0.050 0.000 1.000 10 V HN 0.872 nan 8.190 nan 0.000 0.433 11 T N 0.862 115.391 114.554 -0.041 0.000 2.897 11 T HA 0.539 4.889 4.350 0.001 0.000 0.294 11 T C 0.924 175.613 174.700 -0.018 0.000 1.004 11 T CA 0.377 62.457 62.100 -0.033 0.000 1.106 11 T CB 1.296 70.141 68.868 -0.039 0.000 0.949 11 T HN 1.941 nan 8.240 nan 0.000 0.520 12 G N 1.537 110.331 108.800 -0.011 0.000 2.324 12 G HA2 0.054 4.014 3.960 0.001 0.000 0.292 12 G HA3 0.054 4.014 3.960 0.001 0.000 0.292 12 G C 0.469 175.380 174.900 0.019 0.000 1.079 12 G CA -0.169 44.932 45.100 0.003 0.000 1.026 12 G HN 1.600 nan 8.290 nan 0.000 0.506 13 A N -0.240 122.601 122.820 0.034 0.000 2.462 13 A HA 0.673 4.994 4.320 0.001 0.000 0.261 13 A C 2.013 179.686 177.584 0.149 0.000 1.323 13 A CA 1.301 53.387 52.037 0.082 0.000 0.913 13 A CB -0.050 19.006 19.000 0.094 0.000 1.028 13 A HN 0.773 nan 8.150 nan 0.000 0.511 14 S N 0.714 116.474 115.700 0.101 0.000 2.368 14 S HA -0.040 4.431 4.470 0.001 0.000 0.224 14 S C 1.221 175.884 174.600 0.105 0.000 1.029 14 S CA 1.433 59.707 58.200 0.123 0.000 0.988 14 S CB -0.100 63.140 63.200 0.066 0.000 0.838 14 S HN 0.906 nan 8.310 nan 0.000 0.462 15 R N -1.743 118.785 120.500 0.046 0.000 3.014 15 R HA 0.560 4.900 4.340 0.001 0.000 0.262 15 R C 0.831 177.124 176.300 -0.011 0.000 1.066 15 R CA -0.533 55.566 56.100 -0.002 0.000 0.939 15 R CB -0.445 29.857 30.300 0.003 0.000 1.372 15 R HN 0.152 nan 8.270 nan 0.000 0.431 16 G N 0.958 109.745 108.800 -0.021 0.000 2.661 16 G HA2 -0.377 3.583 3.960 0.001 0.000 0.327 16 G HA3 -0.377 3.583 3.960 0.001 0.000 0.327 16 G C 0.954 175.845 174.900 -0.015 0.000 1.320 16 G CA 0.921 46.013 45.100 -0.013 0.000 0.997 16 G HN 0.622 nan 8.290 nan 0.000 0.543 17 I N 1.438 122.008 120.570 -0.001 0.000 2.118 17 I HA -0.170 4.001 4.170 0.001 0.000 0.241 17 I C 3.175 179.290 176.117 -0.003 0.000 1.070 17 I CA 2.075 63.375 61.300 0.001 0.000 1.327 17 I CB -0.945 37.061 38.000 0.010 0.000 1.034 17 I HN 0.640 nan 8.210 nan 0.000 0.405 18 G N 0.563 109.366 108.800 0.004 0.000 2.446 18 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 18 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 18 G C 1.781 176.694 174.900 0.021 0.000 1.168 18 G CA 1.025 46.132 45.100 0.011 0.000 0.771 18 G HN 0.326 nan 8.290 nan 0.000 0.551 19 R N 0.521 121.024 120.500 0.005 0.000 2.075 19 R HA 0.119 4.460 4.340 0.001 0.000 0.232 19 R C 2.858 179.104 176.300 -0.091 0.000 1.126 19 R CA 1.408 57.483 56.100 -0.042 0.000 0.963 19 R CB -0.410 29.784 30.300 -0.175 0.000 0.858 19 R HN 0.267 nan 8.270 nan 0.000 0.435 20 A N 1.202 123.979 122.820 -0.072 0.000 1.908 20 A HA -0.149 4.172 4.320 0.001 0.000 0.218 20 A C 2.145 179.711 177.584 -0.030 0.000 1.181 20 A CA 1.485 53.488 52.037 -0.058 0.000 0.627 20 A CB -0.521 18.458 19.000 -0.035 0.000 0.818 20 A HN 0.380 nan 8.150 nan 0.000 0.445 21 I N -0.385 120.174 120.570 -0.019 0.000 2.179 21 I HA -0.287 3.883 4.170 0.001 0.000 0.242 21 I C 3.016 179.117 176.117 -0.027 0.000 1.088 21 I CA 1.097 62.384 61.300 -0.022 0.000 1.357 21 I CB -0.423 37.563 38.000 -0.024 0.000 1.051 21 I HN 0.369 nan 8.210 nan 0.000 0.409 22 A N 0.609 123.433 122.820 0.006 0.000 1.883 22 A HA -0.240 4.081 4.320 0.001 0.000 0.217 22 A C 2.204 179.821 177.584 0.054 0.000 1.186 22 A CA 1.847 53.907 52.037 0.039 0.000 0.624 22 A CB -0.665 18.427 19.000 0.154 0.000 0.822 22 A HN 0.469 nan 8.150 nan 0.000 0.444 23 E N -0.922 119.308 120.200 0.050 0.000 2.110 23 E HA -0.125 4.226 4.350 0.001 0.000 0.193 23 E C 2.067 178.678 176.600 0.018 0.000 0.988 23 E CA 1.534 57.954 56.400 0.034 0.000 0.804 23 E CB -0.347 29.319 29.700 -0.056 0.000 0.745 23 E HN 0.607 nan 8.360 nan 0.000 0.458 24 T N 1.660 116.216 114.554 0.003 0.000 2.737 24 T HA -0.093 4.258 4.350 0.001 0.000 0.265 24 T C 1.987 176.698 174.700 0.018 0.000 1.038 24 T CA 0.774 62.886 62.100 0.020 0.000 1.144 24 T CB -0.158 68.724 68.868 0.024 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.434 25 L N 0.701 121.884 121.223 -0.066 0.000 2.093 25 L HA -0.053 4.288 4.340 0.001 0.000 0.208 25 L C 3.041 179.871 176.870 -0.068 0.000 1.085 25 L CA 1.115 55.837 54.840 -0.196 0.000 0.755 25 L CB -0.671 41.175 42.059 -0.355 0.000 0.904 25 L HN 0.243 nan 8.230 nan 0.000 0.435 26 A N 0.185 122.991 122.820 -0.023 0.000 1.873 26 A HA -0.138 4.182 4.320 0.001 0.000 0.215 26 A C 2.519 180.137 177.584 0.057 0.000 1.186 26 A CA 1.581 53.629 52.037 0.018 0.000 0.616 26 A CB -0.719 18.302 19.000 0.035 0.000 0.823 26 A HN 0.376 nan 8.150 nan 0.000 0.442 27 A N -0.396 122.461 122.820 0.062 0.000 2.076 27 A HA -0.127 4.193 4.320 0.001 0.000 0.220 27 A C 1.989 179.632 177.584 0.099 0.000 1.160 27 A CA 1.321 53.401 52.037 0.071 0.000 0.653 27 A CB -0.362 18.674 19.000 0.059 0.000 0.801 27 A HN 0.535 nan 8.150 nan 0.000 0.455 28 R N -1.543 119.048 120.500 0.151 0.000 2.466 28 R HA 0.294 4.634 4.340 0.001 0.000 0.279 28 R C 1.069 177.516 176.300 0.246 0.000 0.976 28 R CA 0.473 56.707 56.100 0.224 0.000 1.081 28 R CB 0.059 30.589 30.300 0.384 0.000 1.215 28 R HN 0.615 nan 8.270 nan 0.000 0.546 29 G N 0.251 109.152 108.800 0.168 0.000 2.194 29 G HA2 -0.278 3.682 3.960 0.001 0.000 0.236 29 G HA3 -0.278 3.682 3.960 0.001 0.000 0.236 29 G C 0.212 175.200 174.900 0.147 0.000 0.987 29 G CA -0.098 45.089 45.100 0.145 0.000 0.635 29 G HN 0.481 nan 8.290 nan 0.000 0.520 30 A N 0.338 123.241 122.820 0.139 0.000 2.316 30 A HA 0.680 5.000 4.320 0.001 0.000 0.284 30 A C 0.433 178.012 177.584 -0.009 0.000 1.115 30 A CA -0.138 51.932 52.037 0.055 0.000 0.812 30 A CB 0.486 19.432 19.000 -0.090 0.000 1.064 30 A HN 0.304 nan 8.150 nan 0.000 0.489 31 K N 1.537 121.920 120.400 -0.030 0.000 2.285 31 K HA 0.419 4.740 4.320 0.001 0.000 0.286 31 K C -1.077 175.389 176.600 -0.224 0.000 1.072 31 K CA -0.196 56.037 56.287 -0.089 0.000 0.913 31 K CB 1.098 33.583 32.500 -0.026 0.000 1.067 31 K HN 0.411 nan 8.250 nan 0.000 0.479 32 V N 5.033 124.810 119.914 -0.229 0.000 2.483 32 V HA 0.349 4.469 4.120 0.001 0.000 0.295 32 V C -0.243 175.659 176.094 -0.321 0.000 1.035 32 V CA -0.947 61.207 62.300 -0.244 0.000 0.896 32 V CB 1.352 33.092 31.823 -0.138 0.000 0.986 32 V HN 0.535 nan 8.190 nan 0.000 0.447 33 I N 3.998 124.384 120.570 -0.308 0.000 2.382 33 I HA 0.627 4.797 4.170 0.001 0.000 0.285 33 I C 0.719 176.740 176.117 -0.160 0.000 1.007 33 I CA 0.296 61.435 61.300 -0.269 0.000 1.142 33 I CB 1.538 39.371 38.000 -0.279 0.000 1.289 33 I HN 0.697 nan 8.210 nan 0.000 0.453 34 G N 3.322 112.042 108.800 -0.134 0.000 2.410 34 G HA2 0.722 4.682 3.960 0.001 0.000 0.330 34 G HA3 0.722 4.682 3.960 0.001 0.000 0.330 34 G C -0.499 174.357 174.900 -0.073 0.000 1.142 34 G CA -0.399 44.652 45.100 -0.083 0.000 0.902 34 G HN 0.505 nan 8.290 nan 0.000 0.491 35 T N -2.176 112.352 114.554 -0.043 0.000 2.916 35 T HA 0.840 5.191 4.350 0.001 0.000 0.292 35 T C -0.263 174.427 174.700 -0.018 0.000 1.055 35 T CA -0.226 61.852 62.100 -0.036 0.000 1.009 35 T CB 2.086 70.933 68.868 -0.035 0.000 1.118 35 T HN 1.571 nan 8.240 nan 0.000 0.497 36 A N 0.720 123.530 122.820 -0.016 0.000 2.569 36 A HA 0.752 5.072 4.320 0.001 0.000 0.290 36 A C 0.978 178.557 177.584 -0.009 0.000 1.136 36 A CA -0.222 51.812 52.037 -0.006 0.000 0.710 36 A CB 0.916 19.915 19.000 -0.001 0.000 1.303 36 A HN 1.305 nan 8.150 nan 0.000 0.413 37 T N -1.632 112.919 114.554 -0.005 0.000 3.113 37 T HA 0.266 4.616 4.350 0.001 0.000 0.256 37 T C 0.732 175.429 174.700 -0.005 0.000 1.131 37 T CA 1.011 63.108 62.100 -0.006 0.000 1.074 37 T CB -0.675 68.190 68.868 -0.005 0.000 0.944 37 T HN 1.591 nan 8.240 nan 0.000 0.516 38 S N -0.534 115.164 115.700 -0.004 0.000 2.599 38 S HA 0.506 4.976 4.470 0.001 0.000 0.287 38 S C 0.554 175.150 174.600 -0.006 0.000 1.105 38 S CA -0.921 57.277 58.200 -0.004 0.000 0.899 38 S CB 2.145 65.345 63.200 -0.001 0.000 1.100 38 S HN -0.023 nan 8.310 nan 0.000 0.482 39 E N 1.463 121.659 120.200 -0.005 0.000 2.110 39 E HA -0.118 4.232 4.350 0.001 0.000 0.193 39 E C 1.182 177.777 176.600 -0.007 0.000 0.988 39 E CA 1.008 57.404 56.400 -0.007 0.000 0.804 39 E CB -0.370 29.327 29.700 -0.005 0.000 0.745 39 E HN 0.614 nan 8.360 nan 0.000 0.458 40 N N 0.535 119.233 118.700 -0.003 0.000 2.142 40 N HA -0.098 4.642 4.740 0.001 0.000 0.186 40 N C 1.948 177.458 175.510 -0.001 0.000 1.023 40 N CA 1.323 54.372 53.050 -0.001 0.000 0.852 40 N CB -0.626 37.862 38.487 0.003 0.000 0.998 40 N HN 0.247 nan 8.380 nan 0.000 0.424 41 G N 0.575 109.375 108.800 0.001 0.000 2.422 41 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 41 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 41 G C 1.642 176.536 174.900 -0.010 0.000 1.146 41 G CA 1.134 46.237 45.100 0.006 0.000 0.769 41 G HN 0.439 nan 8.290 nan 0.000 0.547 42 A N 0.127 122.934 122.820 -0.021 0.000 1.933 42 A HA -0.079 4.242 4.320 0.001 0.000 0.218 42 A C 2.308 179.857 177.584 -0.059 0.000 1.175 42 A CA 2.250 54.262 52.037 -0.041 0.000 0.628 42 A CB -0.408 18.574 19.000 -0.030 0.000 0.814 42 A HN 0.409 nan 8.150 nan 0.000 0.444 43 Q N 0.024 119.801 119.800 -0.038 0.000 2.079 43 Q HA -0.008 4.333 4.340 0.001 0.000 0.200 43 Q C 2.022 177.991 176.000 -0.051 0.000 0.974 43 Q CA 2.136 57.916 55.803 -0.038 0.000 0.840 43 Q CB -0.682 28.045 28.738 -0.018 0.000 0.898 43 Q HN 0.538 nan 8.270 nan 0.000 0.430 44 A N 0.010 122.812 122.820 -0.030 0.000 1.972 44 A HA -0.127 4.193 4.320 0.001 0.000 0.219 44 A C 2.119 179.655 177.584 -0.080 0.000 1.169 44 A CA 1.439 53.475 52.037 -0.002 0.000 0.635 44 A CB -0.660 18.368 19.000 0.048 0.000 0.810 44 A HN 0.479 nan 8.150 nan 0.000 0.446 45 I N -0.646 119.803 120.570 -0.202 0.000 2.286 45 I HA -0.174 3.997 4.170 0.001 0.000 0.245 45 I C 2.586 178.317 176.117 -0.645 0.000 1.104 45 I CA 1.245 62.175 61.300 -0.616 0.000 1.397 45 I CB -0.234 37.546 38.000 -0.366 0.000 1.072 45 I HN 0.202 nan 8.210 nan 0.000 0.417 46 S N 0.470 115.992 115.700 -0.297 0.000 2.400 46 S HA -0.192 4.279 4.470 0.001 0.000 0.232 46 S C 1.551 176.057 174.600 -0.156 0.000 1.025 46 S CA 1.340 59.426 58.200 -0.190 0.000 0.993 46 S CB -0.314 62.834 63.200 -0.088 0.000 0.808 46 S HN 0.426 nan 8.310 nan 0.000 0.478 47 D N 0.779 121.103 120.400 -0.127 0.000 2.097 47 D HA -0.097 4.543 4.640 0.001 0.000 0.197 47 D C 1.871 178.182 176.300 0.019 0.000 0.984 47 D CA 1.287 55.267 54.000 -0.034 0.000 0.826 47 D CB -0.409 40.397 40.800 0.010 0.000 0.973 47 D HN 0.688 nan 8.370 nan 0.000 0.460 48 Y N 0.196 120.499 120.300 0.005 0.000 2.395 48 Y HA 0.148 4.698 4.550 0.001 0.000 0.293 48 Y C 1.980 177.882 175.900 0.003 0.000 1.123 48 Y CA 0.446 58.548 58.100 0.003 0.000 1.227 48 Y CB -0.899 37.561 38.460 -0.000 0.000 1.012 48 Y HN -0.093 nan 8.280 nan 0.000 0.552 49 L N 0.230 121.403 121.223 -0.084 0.000 2.240 49 L HA 0.157 4.497 4.340 0.001 0.000 0.211 49 L C 2.139 179.021 176.870 0.020 0.000 1.106 49 L CA 0.693 55.527 54.840 -0.010 0.000 0.793 49 L CB -0.991 40.964 42.059 -0.174 0.000 0.927 49 L HN 0.601 nan 8.230 nan 0.000 0.446 50 G N 0.566 109.367 108.800 0.002 0.000 2.634 50 G HA2 -0.466 3.494 3.960 0.001 0.000 0.309 50 G HA3 -0.466 3.494 3.960 0.001 0.000 0.309 50 G C 0.898 175.818 174.900 0.033 0.000 1.265 50 G CA 0.538 45.652 45.100 0.023 0.000 0.998 50 G HN 0.419 nan 8.290 nan 0.000 0.551 51 A N -0.130 122.716 122.820 0.043 0.000 2.239 51 A HA 0.173 4.493 4.320 0.001 0.000 0.209 51 A C 1.854 179.481 177.584 0.073 0.000 1.171 51 A CA 1.802 53.872 52.037 0.055 0.000 0.768 51 A CB -0.283 18.744 19.000 0.046 0.000 0.790 51 A HN 0.539 nan 8.150 nan 0.000 0.478 52 N N -0.257 118.478 118.700 0.058 0.000 2.280 52 N HA 0.238 4.978 4.740 0.001 0.000 0.192 52 N C 0.685 176.207 175.510 0.019 0.000 1.109 52 N CA 1.022 54.103 53.050 0.051 0.000 0.855 52 N CB 0.873 39.386 38.487 0.044 0.000 0.974 52 N HN 0.523 nan 8.380 nan 0.000 0.482 53 G N -0.449 108.366 108.800 0.025 0.000 2.364 53 G HA2 0.353 4.313 3.960 0.001 0.000 0.286 53 G HA3 0.353 4.313 3.960 0.001 0.000 0.286 53 G C -1.771 173.128 174.900 -0.001 0.000 1.241 53 G CA -0.536 44.525 45.100 -0.065 0.000 0.887 53 G HN 0.030 nan 8.290 nan 0.000 0.484 54 K N -1.031 119.315 120.400 -0.091 0.000 2.568 54 K HA 0.592 4.912 4.320 0.001 0.000 0.273 54 K C -0.745 175.791 176.600 -0.106 0.000 0.951 54 K CA -0.366 55.905 56.287 -0.027 0.000 0.854 54 K CB 1.917 34.516 32.500 0.165 0.000 1.424 54 K HN 1.097 nan 8.250 nan 0.000 0.427 55 G N 2.845 111.585 108.800 -0.101 0.000 2.356 55 G HA2 0.660 4.620 3.960 0.001 0.000 0.322 55 G HA3 0.660 4.620 3.960 0.001 0.000 0.322 55 G C -1.151 173.716 174.900 -0.053 0.000 1.125 55 G CA -0.616 44.417 45.100 -0.112 0.000 0.885 55 G HN 0.385 nan 8.290 nan 0.000 0.467 56 L N 1.448 122.643 121.223 -0.046 0.000 2.388 56 L HA 0.502 4.842 4.340 0.001 0.000 0.264 56 L C -0.052 176.804 176.870 -0.024 0.000 0.998 56 L CA -0.934 53.892 54.840 -0.023 0.000 0.817 56 L CB 2.744 44.796 42.059 -0.012 0.000 1.338 56 L HN 0.514 nan 8.230 nan 0.000 0.414 57 M N 3.711 123.301 119.600 -0.016 0.000 2.162 57 M HA 0.482 4.963 4.480 0.001 0.000 0.356 57 M C -1.570 174.721 176.300 -0.016 0.000 1.303 57 M CA -0.239 55.052 55.300 -0.015 0.000 1.116 57 M CB 0.935 33.528 32.600 -0.011 0.000 1.632 57 M HN 0.477 nan 8.290 nan 0.000 0.469 58 L N 6.014 127.226 121.223 -0.018 0.000 2.482 58 L HA 0.550 4.891 4.340 0.001 0.000 0.263 58 L C -1.750 175.108 176.870 -0.020 0.000 0.957 58 L CA -0.313 54.515 54.840 -0.020 0.000 0.836 58 L CB 2.160 44.203 42.059 -0.027 0.000 1.324 58 L HN 0.775 nan 8.230 nan 0.000 0.406 59 N N 3.079 121.767 118.700 -0.020 0.000 2.479 59 N HA 0.239 4.980 4.740 0.001 0.000 0.261 59 N C 0.634 176.129 175.510 -0.026 0.000 0.979 59 N CA -0.171 52.867 53.050 -0.020 0.000 0.930 59 N CB 1.871 40.349 38.487 -0.015 0.000 1.172 59 N HN 0.628 nan 8.380 nan 0.000 0.499 60 V N 1.512 121.407 119.914 -0.031 0.000 3.241 60 V HA -0.032 4.089 4.120 0.001 0.000 0.269 60 V C 1.562 177.633 176.094 -0.038 0.000 1.151 60 V CA 1.840 64.115 62.300 -0.041 0.000 1.158 60 V CB -1.335 30.458 31.823 -0.049 0.000 0.764 60 V HN 0.747 nan 8.190 nan 0.000 0.508 61 T N -3.883 110.654 114.554 -0.028 0.000 3.086 61 T HA 0.139 4.489 4.350 0.001 0.000 0.250 61 T C 0.503 175.196 174.700 -0.012 0.000 1.074 61 T CA 0.368 62.456 62.100 -0.021 0.000 0.988 61 T CB -0.048 68.808 68.868 -0.019 0.000 0.988 61 T HN 0.500 nan 8.240 nan 0.000 0.530 62 D N 1.781 122.172 120.400 -0.015 0.000 2.441 62 D HA 0.360 5.000 4.640 0.001 0.000 0.231 62 D C -2.039 174.252 176.300 -0.016 0.000 1.073 62 D CA -2.440 51.553 54.000 -0.011 0.000 0.850 62 D CB 2.253 43.047 40.800 -0.010 0.000 1.062 62 D HN -0.084 nan 8.370 nan 0.000 0.524 63 P HA -0.153 nan 4.420 nan 0.000 0.216 63 P C 1.081 178.369 177.300 -0.019 0.000 1.153 63 P CA 1.591 64.680 63.100 -0.019 0.000 0.858 63 P CB 0.304 32.001 31.700 -0.006 0.000 0.789 64 A N -0.762 122.051 122.820 -0.012 0.000 1.908 64 A HA -0.226 4.095 4.320 0.001 0.000 0.218 64 A C 2.524 180.100 177.584 -0.013 0.000 1.181 64 A CA 2.323 54.353 52.037 -0.010 0.000 0.627 64 A CB -1.672 17.324 19.000 -0.006 0.000 0.818 64 A HN 0.227 nan 8.150 nan 0.000 0.445 65 S N -0.464 115.227 115.700 -0.015 0.000 2.356 65 S HA -0.120 4.351 4.470 0.001 0.000 0.223 65 S C 1.928 176.515 174.600 -0.021 0.000 1.032 65 S CA 1.397 59.588 58.200 -0.016 0.000 1.005 65 S CB -0.528 62.662 63.200 -0.017 0.000 0.867 65 S HN 0.483 nan 8.310 nan 0.000 0.449 66 I N 1.535 122.088 120.570 -0.029 0.000 2.127 66 I HA -0.152 4.018 4.170 0.001 0.000 0.241 66 I C 2.685 178.782 176.117 -0.034 0.000 1.075 66 I CA 1.399 62.676 61.300 -0.039 0.000 1.334 66 I CB -0.407 37.560 38.000 -0.056 0.000 1.040 66 I HN 0.317 nan 8.210 nan 0.000 0.405 67 E N 0.242 120.423 120.200 -0.030 0.000 2.110 67 E HA -0.204 4.147 4.350 0.001 0.000 0.193 67 E C 2.258 178.849 176.600 -0.015 0.000 0.988 67 E CA 1.500 57.886 56.400 -0.024 0.000 0.804 67 E CB -0.429 29.258 29.700 -0.021 0.000 0.745 67 E HN 0.388 nan 8.360 nan 0.000 0.458 68 S N 0.521 116.214 115.700 -0.013 0.000 2.356 68 S HA -0.118 4.353 4.470 0.001 0.000 0.223 68 S C 2.216 176.814 174.600 -0.004 0.000 1.032 68 S CA 1.254 59.450 58.200 -0.007 0.000 1.005 68 S CB -0.174 63.022 63.200 -0.007 0.000 0.867 68 S HN 0.062 nan 8.310 nan 0.000 0.449 69 V N 2.016 121.925 119.914 -0.008 0.000 2.295 69 V HA -0.145 3.976 4.120 0.001 0.000 0.246 69 V C 2.496 178.592 176.094 0.003 0.000 1.049 69 V CA 1.996 64.293 62.300 -0.004 0.000 1.024 69 V CB -0.725 31.089 31.823 -0.015 0.000 0.648 69 V HN 0.479 nan 8.190 nan 0.000 0.447 70 L N -0.250 120.969 121.223 -0.006 0.000 2.083 70 L HA -0.219 4.121 4.340 0.001 0.000 0.209 70 L C 2.585 179.462 176.870 0.012 0.000 1.083 70 L CA 1.942 56.781 54.840 -0.002 0.000 0.752 70 L CB -0.522 41.527 42.059 -0.016 0.000 0.899 70 L HN 0.435 nan 8.230 nan 0.000 0.433 71 E N 0.437 120.641 120.200 0.007 0.000 2.077 71 E HA -0.245 4.105 4.350 0.001 0.000 0.193 71 E C 2.126 178.738 176.600 0.020 0.000 0.989 71 E CA 1.240 57.646 56.400 0.010 0.000 0.800 71 E CB 0.165 29.867 29.700 0.003 0.000 0.746 71 E HN 0.398 nan 8.360 nan 0.000 0.452 72 K N 0.169 120.584 120.400 0.026 0.000 2.057 72 K HA -0.095 4.225 4.320 0.001 0.000 0.206 72 K C 2.224 178.875 176.600 0.085 0.000 1.050 72 K CA 1.351 57.662 56.287 0.040 0.000 0.935 72 K CB -0.118 32.405 32.500 0.039 0.000 0.715 72 K HN 0.218 nan 8.250 nan 0.000 0.439 73 I N 1.087 121.721 120.570 0.108 0.000 2.208 73 I HA -0.298 3.872 4.170 0.001 0.000 0.245 73 I C 2.379 178.611 176.117 0.191 0.000 1.097 73 I CA 1.305 62.725 61.300 0.201 0.000 1.363 73 I CB -0.282 37.775 38.000 0.095 0.000 1.051 73 I HN 0.156 nan 8.210 nan 0.000 0.413 74 R N 0.778 121.335 120.500 0.095 0.000 2.081 74 R HA -0.143 4.197 4.340 0.001 0.000 0.235 74 R C 2.453 178.780 176.300 0.044 0.000 1.131 74 R CA 1.523 57.663 56.100 0.067 0.000 0.960 74 R CB -0.485 29.836 30.300 0.035 0.000 0.856 74 R HN 0.383 nan 8.270 nan 0.000 0.436 75 A N 1.034 123.869 122.820 0.024 0.000 1.873 75 A HA -0.199 4.121 4.320 0.001 0.000 0.215 75 A C 2.033 179.574 177.584 -0.072 0.000 1.186 75 A CA 1.438 53.465 52.037 -0.017 0.000 0.616 75 A CB -0.329 18.660 19.000 -0.019 0.000 0.823 75 A HN 0.377 nan 8.150 nan 0.000 0.442 76 E N -2.149 117.985 120.200 -0.110 0.000 2.122 76 E HA -0.022 4.328 4.350 0.001 0.000 0.190 76 E C 1.235 177.463 176.600 -0.620 0.000 0.977 76 E CA 0.951 57.115 56.400 -0.393 0.000 0.820 76 E CB 0.005 29.385 29.700 -0.532 0.000 0.770 76 E HN 0.630 nan 8.360 nan 0.000 0.462 77 F N -1.094 118.850 119.950 -0.010 0.000 2.532 77 F HA 0.460 4.987 4.527 0.001 0.000 0.276 77 F C 1.164 176.962 175.800 -0.003 0.000 0.911 77 F CA 0.378 58.374 58.000 -0.006 0.000 1.196 77 F CB 0.606 39.601 39.000 -0.008 0.000 1.087 77 F HN 0.133 nan 8.300 nan 0.000 0.775 78 G N -0.207 108.720 108.800 0.212 0.000 2.332 78 G HA2 0.113 4.074 3.960 0.001 0.000 0.265 78 G HA3 0.113 4.074 3.960 0.001 0.000 0.265 78 G C -1.596 173.358 174.900 0.089 0.000 1.329 78 G CA -1.053 44.114 45.100 0.111 0.000 0.949 78 G HN -0.130 nan 8.290 nan 0.000 0.476 79 E N -0.167 120.068 120.200 0.059 0.000 2.366 79 E HA 0.411 4.761 4.350 0.001 0.000 0.266 79 E C 0.331 176.951 176.600 0.033 0.000 1.051 79 E CA -0.362 56.061 56.400 0.039 0.000 0.884 79 E CB 1.861 31.580 29.700 0.032 0.000 1.006 79 E HN 0.394 nan 8.360 nan 0.000 0.417 80 V N 3.647 123.569 119.914 0.013 0.000 2.508 80 V HA -0.039 4.082 4.120 0.001 0.000 0.281 80 V C 1.046 177.144 176.094 0.007 0.000 1.041 80 V CA 0.287 62.584 62.300 -0.006 0.000 1.016 80 V CB 0.663 32.470 31.823 -0.026 0.000 0.984 80 V HN 0.593 nan 8.190 nan 0.000 0.478 81 D N 3.683 124.092 120.400 0.015 0.000 2.324 81 D HA 0.224 4.864 4.640 0.001 0.000 0.212 81 D C 0.354 176.663 176.300 0.014 0.000 0.984 81 D CA 0.922 54.950 54.000 0.048 0.000 0.885 81 D CB 0.983 41.846 40.800 0.105 0.000 0.996 81 D HN 0.413 nan 8.370 nan 0.000 0.505 82 I N 1.733 122.291 120.570 -0.020 0.000 2.439 82 I HA 0.201 4.372 4.170 0.001 0.000 0.285 82 I C -1.169 174.907 176.117 -0.067 0.000 1.021 82 I CA -0.888 60.382 61.300 -0.050 0.000 1.091 82 I CB 2.606 40.553 38.000 -0.088 0.000 1.242 82 I HN -0.207 nan 8.210 nan 0.000 0.439 83 L N 8.655 129.844 121.223 -0.056 0.000 2.305 83 L HA 0.609 4.950 4.340 0.001 0.000 0.284 83 L C -0.974 175.865 176.870 -0.052 0.000 1.013 83 L CA -0.340 54.467 54.840 -0.054 0.000 0.819 83 L CB 1.582 43.617 42.059 -0.040 0.000 1.227 83 L HN 0.320 nan 8.230 nan 0.000 0.417 84 V N 5.343 125.222 119.914 -0.058 0.000 2.326 84 V HA 0.419 4.540 4.120 0.001 0.000 0.281 84 V C -0.235 175.833 176.094 -0.043 0.000 1.015 84 V CA -0.722 61.548 62.300 -0.050 0.000 0.823 84 V CB 1.097 32.886 31.823 -0.057 0.000 1.009 84 V HN 0.713 nan 8.190 nan 0.000 0.436 85 N N 4.676 123.353 118.700 -0.037 0.000 2.555 85 N HA 0.111 4.851 4.740 0.001 0.000 0.244 85 N C 0.778 176.265 175.510 -0.039 0.000 1.114 85 N CA 0.082 53.107 53.050 -0.042 0.000 0.963 85 N CB 0.708 39.167 38.487 -0.047 0.000 1.276 85 N HN 0.705 nan 8.380 nan 0.000 0.510 86 N N 1.198 119.878 118.700 -0.033 0.000 2.348 86 N HA 0.005 4.745 4.740 0.001 0.000 0.183 86 N C 0.084 175.584 175.510 -0.017 0.000 1.094 86 N CA -0.172 52.865 53.050 -0.022 0.000 0.885 86 N CB 0.531 39.009 38.487 -0.014 0.000 1.065 86 N HN 0.371 nan 8.380 nan 0.000 0.472 87 A N 0.641 123.448 122.820 -0.023 0.000 2.567 87 A HA 0.463 4.783 4.320 0.001 0.000 0.240 87 A C 0.509 178.083 177.584 -0.018 0.000 1.053 87 A CA 0.820 52.846 52.037 -0.019 0.000 0.755 87 A CB -0.236 18.747 19.000 -0.028 0.000 0.978 87 A HN 0.398 nan 8.150 nan 0.000 0.507 88 G N 0.695 109.496 108.800 0.001 0.000 2.556 88 G HA2 0.579 4.540 3.960 0.001 0.000 0.294 88 G HA3 0.579 4.540 3.960 0.001 0.000 0.294 88 G C -0.844 174.085 174.900 0.049 0.000 1.516 88 G CA -0.079 45.033 45.100 0.021 0.000 0.824 88 G HN 1.620 nan 8.290 nan 0.000 0.535 89 I N -2.070 118.543 120.570 0.072 0.000 3.354 89 I HA 0.970 5.141 4.170 0.001 0.000 0.316 89 I C -0.331 175.837 176.117 0.084 0.000 1.182 89 I CA -1.190 60.143 61.300 0.054 0.000 0.942 89 I CB 2.305 40.316 38.000 0.018 0.000 1.299 89 I HN 0.756 nan 8.210 nan 0.000 0.473 90 T N -0.209 114.342 114.554 -0.005 0.000 2.900 90 T HA 0.659 5.010 4.350 0.001 0.000 0.295 90 T C -0.471 174.207 174.700 -0.036 0.000 1.044 90 T CA -0.862 61.199 62.100 -0.065 0.000 0.995 90 T CB 2.057 70.779 68.868 -0.242 0.000 1.072 90 T HN 0.720 nan 8.240 nan 0.000 0.473 91 R N 2.121 122.609 120.500 -0.020 0.000 2.684 91 R HA 0.268 4.608 4.340 0.001 0.000 0.252 91 R C -1.354 174.952 176.300 0.010 0.000 1.628 91 R CA -0.592 55.508 56.100 -0.000 0.000 1.622 91 R CB 0.364 30.675 30.300 0.017 0.000 1.418 91 R HN 0.716 nan 8.270 nan 0.000 0.697 92 D N 1.353 121.744 120.400 -0.016 0.000 2.399 92 D HA 0.236 4.877 4.640 0.001 0.000 0.241 92 D C 0.206 176.517 176.300 0.019 0.000 1.133 92 D CA 0.725 54.723 54.000 -0.005 0.000 0.890 92 D CB 0.725 41.505 40.800 -0.034 0.000 1.201 92 D HN 0.099 nan 8.370 nan 0.000 0.432 93 N N 0.060 118.781 118.700 0.034 0.000 4.454 93 N HA 0.076 4.817 4.740 0.001 0.000 0.201 93 N C -1.343 174.195 175.510 0.047 0.000 1.131 93 N CA -0.535 52.538 53.050 0.038 0.000 0.964 93 N CB 0.627 39.140 38.487 0.044 0.000 1.579 93 N HN 0.181 nan 8.380 nan 0.000 0.573 94 L N 2.283 123.527 121.223 0.035 0.000 2.483 94 L HA 0.105 4.446 4.340 0.001 0.000 0.276 94 L C 1.978 178.871 176.870 0.038 0.000 1.213 94 L CA -0.418 54.442 54.840 0.034 0.000 0.843 94 L CB 0.294 42.367 42.059 0.023 0.000 1.107 94 L HN 0.605 nan 8.230 nan 0.000 0.487 95 L N 2.933 124.179 121.223 0.038 0.000 2.043 95 L HA -0.258 4.082 4.340 0.001 0.000 0.212 95 L C 2.312 179.187 176.870 0.008 0.000 1.075 95 L CA 1.923 56.780 54.840 0.028 0.000 0.752 95 L CB -0.366 41.700 42.059 0.012 0.000 0.891 95 L HN 0.741 nan 8.230 nan 0.000 0.432 96 M N -1.455 118.148 119.600 0.005 0.000 2.358 96 M HA -0.207 4.274 4.480 0.001 0.000 0.264 96 M C 2.043 178.345 176.300 0.004 0.000 1.064 96 M CA 1.624 56.923 55.300 -0.001 0.000 1.093 96 M CB -0.032 32.568 32.600 -0.000 0.000 1.401 96 M HN 0.176 nan 8.290 nan 0.000 0.440 97 R N -0.918 119.590 120.500 0.014 0.000 2.237 97 R HA 0.222 4.563 4.340 0.001 0.000 0.195 97 R C 0.662 176.979 176.300 0.028 0.000 0.956 97 R CA -0.157 55.954 56.100 0.018 0.000 1.029 97 R CB -0.026 30.286 30.300 0.019 0.000 0.972 97 R HN 0.347 nan 8.270 nan 0.000 0.493 98 M N 2.767 122.391 119.600 0.040 0.000 2.408 98 M HA -0.041 4.440 4.480 0.001 0.000 0.363 98 M C -0.487 175.850 176.300 0.062 0.000 1.636 98 M CA 0.607 55.947 55.300 0.067 0.000 1.029 98 M CB 0.405 33.068 32.600 0.106 0.000 2.068 98 M HN -0.219 nan 8.290 nan 0.000 0.466 99 K N 3.944 124.385 120.400 0.069 0.000 2.202 99 K HA 0.077 4.398 4.320 0.001 0.000 0.264 99 K C 0.452 177.111 176.600 0.099 0.000 1.010 99 K CA -0.335 55.989 56.287 0.062 0.000 0.940 99 K CB 0.430 32.961 32.500 0.051 0.000 0.983 99 K HN 0.627 nan 8.250 nan 0.000 0.475 100 D N 1.662 122.110 120.400 0.080 0.000 2.149 100 D HA -0.200 4.441 4.640 0.001 0.000 0.198 100 D C 1.645 178.039 176.300 0.157 0.000 0.990 100 D CA 1.351 55.419 54.000 0.115 0.000 0.839 100 D CB 0.234 41.074 40.800 0.067 0.000 0.948 100 D HN 0.671 nan 8.370 nan 0.000 0.460 101 E N 1.403 121.664 120.200 0.102 0.000 2.106 101 E HA -0.204 4.146 4.350 0.001 0.000 0.192 101 E C 1.520 178.172 176.600 0.087 0.000 0.984 101 E CA 0.924 57.373 56.400 0.082 0.000 0.806 101 E CB -0.387 29.344 29.700 0.052 0.000 0.750 101 E HN 0.351 nan 8.360 nan 0.000 0.458 102 E N 0.227 120.488 120.200 0.103 0.000 2.110 102 E HA -0.140 4.210 4.350 0.001 0.000 0.193 102 E C 1.865 178.538 176.600 0.122 0.000 0.988 102 E CA 1.081 57.538 56.400 0.095 0.000 0.804 102 E CB -0.355 29.404 29.700 0.097 0.000 0.745 102 E HN 0.481 nan 8.360 nan 0.000 0.458 103 W N 2.240 123.547 121.300 0.012 0.000 2.413 103 W HA -0.118 4.542 4.660 0.000 0.000 0.315 103 W C 1.500 178.024 176.519 0.008 0.000 1.186 103 W CA 1.058 58.410 57.345 0.012 0.000 1.326 103 W CB -0.338 29.126 29.460 0.007 0.000 1.153 103 W HN 0.011 nan 8.180 nan 0.000 0.489 104 N N 1.237 120.014 118.700 0.129 0.000 2.061 104 N HA -0.205 4.536 4.740 0.001 0.000 0.193 104 N C 1.090 176.550 175.510 -0.083 0.000 1.030 104 N CA 2.184 55.246 53.050 0.019 0.000 0.856 104 N CB -1.048 37.504 38.487 0.107 0.000 1.023 104 N HN 0.161 nan 8.380 nan 0.000 0.424 105 D N 0.678 121.052 120.400 -0.043 0.000 2.144 105 D HA -0.076 4.564 4.640 0.001 0.000 0.199 105 D C 1.972 178.215 176.300 -0.094 0.000 0.984 105 D CA 0.418 54.388 54.000 -0.050 0.000 0.834 105 D CB -0.111 40.679 40.800 -0.017 0.000 0.955 105 D HN 0.192 nan 8.370 nan 0.000 0.465 106 I N 0.984 121.467 120.570 -0.144 0.000 2.252 106 I HA -0.177 3.993 4.170 0.001 0.000 0.245 106 I C 2.275 178.237 176.117 -0.259 0.000 1.102 106 I CA 0.591 61.788 61.300 -0.171 0.000 1.385 106 I CB -0.602 37.286 38.000 -0.187 0.000 1.064 106 I HN 0.010 nan 8.210 nan 0.000 0.414 107 I N 0.719 121.055 120.570 -0.390 0.000 2.179 107 I HA -0.223 3.948 4.170 0.001 0.000 0.242 107 I C 2.532 178.527 176.117 -0.204 0.000 1.088 107 I CA 1.367 62.446 61.300 -0.368 0.000 1.357 107 I CB -1.251 36.491 38.000 -0.430 0.000 1.051 107 I HN 0.236 nan 8.210 nan 0.000 0.409 108 E N 0.605 120.717 120.200 -0.146 0.000 2.047 108 E HA -0.137 4.213 4.350 0.001 0.000 0.191 108 E C 2.223 178.773 176.600 -0.083 0.000 0.987 108 E CA 1.675 58.022 56.400 -0.087 0.000 0.799 108 E CB -0.432 29.237 29.700 -0.052 0.000 0.752 108 E HN 0.449 nan 8.360 nan 0.000 0.449 109 T N 1.595 116.097 114.554 -0.086 0.000 2.896 109 T HA -0.036 4.314 4.350 0.001 0.000 0.263 109 T C 1.424 176.073 174.700 -0.085 0.000 1.050 109 T CA 1.109 63.167 62.100 -0.070 0.000 1.140 109 T CB -0.062 68.777 68.868 -0.049 0.000 0.877 109 T HN 0.037 nan 8.240 nan 0.000 0.457 110 N N 0.089 118.720 118.700 -0.115 0.000 2.356 110 N HA 0.224 4.964 4.740 0.001 0.000 0.178 110 N C 1.196 176.603 175.510 -0.171 0.000 1.075 110 N CA 0.165 53.131 53.050 -0.139 0.000 0.889 110 N CB 0.214 38.600 38.487 -0.168 0.000 0.999 110 N HN 0.210 nan 8.380 nan 0.000 0.464 111 L N -0.767 120.350 121.223 -0.176 0.000 2.675 111 L HA 0.337 4.678 4.340 0.001 0.000 0.178 111 L C 1.630 178.389 176.870 -0.185 0.000 1.135 111 L CA 1.001 55.727 54.840 -0.189 0.000 0.855 111 L CB -0.733 41.214 42.059 -0.188 0.000 1.235 111 L HN -0.170 nan 8.230 nan 0.000 0.499 112 S N 0.146 115.768 115.700 -0.130 0.000 2.419 112 S HA -0.174 4.296 4.470 0.001 0.000 0.235 112 S C 1.992 176.575 174.600 -0.029 0.000 1.019 112 S CA 1.416 59.584 58.200 -0.053 0.000 0.982 112 S CB -0.577 62.612 63.200 -0.018 0.000 0.789 112 S HN 0.742 nan 8.310 nan 0.000 0.490 113 S N 1.422 117.071 115.700 -0.086 0.000 2.382 113 S HA -0.064 4.406 4.470 0.001 0.000 0.228 113 S C 1.851 176.365 174.600 -0.144 0.000 1.027 113 S CA 1.111 59.254 58.200 -0.094 0.000 0.991 113 S CB -0.744 62.404 63.200 -0.087 0.000 0.823 113 S HN 0.324 nan 8.310 nan 0.000 0.469 114 V N 1.503 121.293 119.914 -0.206 0.000 2.343 114 V HA -0.096 4.024 4.120 0.001 0.000 0.247 114 V C 2.155 178.001 176.094 -0.413 0.000 1.051 114 V CA 1.982 64.111 62.300 -0.284 0.000 1.036 114 V CB -1.181 30.429 31.823 -0.354 0.000 0.654 114 V HN 0.572 nan 8.190 nan 0.000 0.451 115 F N 1.699 121.244 119.950 -0.675 0.000 2.075 115 F HA -0.162 4.366 4.527 0.001 0.000 0.297 115 F C 2.569 178.276 175.800 -0.154 0.000 1.113 115 F CA 1.758 59.434 58.000 -0.539 0.000 1.218 115 F CB -0.488 38.282 39.000 -0.384 0.000 0.984 115 F HN -0.061 nan 8.300 nan 0.000 0.472 116 R N 0.348 120.537 120.500 -0.518 0.000 2.083 116 R HA -0.143 4.198 4.340 0.001 0.000 0.237 116 R C 2.387 178.482 176.300 -0.341 0.000 1.137 116 R CA 1.983 57.764 56.100 -0.532 0.000 0.951 116 R CB -0.830 29.338 30.300 -0.219 0.000 0.851 116 R HN 0.384 nan 8.270 nan 0.000 0.434 117 L N 0.091 121.185 121.223 -0.215 0.000 2.156 117 L HA -0.109 4.232 4.340 0.001 0.000 0.208 117 L C 2.359 179.165 176.870 -0.107 0.000 1.095 117 L CA 0.922 55.679 54.840 -0.138 0.000 0.770 117 L CB -0.144 41.856 42.059 -0.099 0.000 0.914 117 L HN 0.150 nan 8.230 nan 0.000 0.439 118 S N -0.377 115.274 115.700 -0.082 0.000 2.355 118 S HA -0.200 4.271 4.470 0.001 0.000 0.222 118 S C 1.945 176.531 174.600 -0.023 0.000 1.031 118 S CA 1.173 59.384 58.200 0.020 0.000 0.993 118 S CB -0.118 63.222 63.200 0.234 0.000 0.859 118 S HN 0.305 nan 8.310 nan 0.000 0.453 119 K N 1.348 121.679 120.400 -0.115 0.000 2.209 119 K HA -0.004 4.316 4.320 0.001 0.000 0.204 119 K C 1.921 178.445 176.600 -0.126 0.000 1.048 119 K CA 1.078 57.278 56.287 -0.146 0.000 0.940 119 K CB -0.237 32.040 32.500 -0.371 0.000 0.729 119 K HN 0.314 nan 8.250 nan 0.000 0.451 120 A N 0.591 123.327 122.820 -0.141 0.000 2.119 120 A HA -0.023 4.298 4.320 0.001 0.000 0.216 120 A C 1.779 179.328 177.584 -0.059 0.000 1.152 120 A CA 1.204 53.181 52.037 -0.099 0.000 0.708 120 A CB -0.021 18.915 19.000 -0.106 0.000 0.805 120 A HN 0.281 nan 8.150 nan 0.000 0.460 121 V N -4.811 115.073 119.914 -0.050 0.000 3.556 121 V HA 0.200 4.321 4.120 0.001 0.000 0.287 121 V C 1.816 177.897 176.094 -0.021 0.000 1.422 121 V CA 0.998 63.280 62.300 -0.031 0.000 1.038 121 V CB -0.233 31.572 31.823 -0.030 0.000 0.850 121 V HN 0.236 nan 8.190 nan 0.000 0.437 122 M N 1.384 120.970 119.600 -0.023 0.000 2.067 122 M HA -0.021 4.460 4.480 0.001 0.000 0.260 122 M C 2.288 178.582 176.300 -0.010 0.000 1.069 122 M CA 2.126 57.417 55.300 -0.015 0.000 1.117 122 M CB -0.639 31.955 32.600 -0.010 0.000 1.334 122 M HN 0.279 nan 8.290 nan 0.000 0.407 123 R N -0.556 119.938 120.500 -0.009 0.000 2.112 123 R HA -0.201 4.140 4.340 0.001 0.000 0.242 123 R C 2.159 178.460 176.300 0.001 0.000 1.137 123 R CA 1.869 57.967 56.100 -0.003 0.000 0.944 123 R CB -0.924 29.374 30.300 -0.004 0.000 0.857 123 R HN 0.556 nan 8.270 nan 0.000 0.435 124 A N 0.820 123.642 122.820 0.002 0.000 1.908 124 A HA -0.202 4.119 4.320 0.001 0.000 0.218 124 A C 2.211 179.804 177.584 0.016 0.000 1.181 124 A CA 1.608 53.651 52.037 0.010 0.000 0.627 124 A CB -0.454 18.553 19.000 0.011 0.000 0.818 124 A HN 0.243 nan 8.150 nan 0.000 0.445 125 M N -1.268 118.338 119.600 0.010 0.000 2.086 125 M HA -0.179 4.301 4.480 0.001 0.000 0.261 125 M C 2.317 178.626 176.300 0.015 0.000 1.067 125 M CA 1.428 56.735 55.300 0.012 0.000 1.116 125 M CB -0.474 32.120 32.600 -0.011 0.000 1.348 125 M HN 0.326 nan 8.290 nan 0.000 0.407 126 M N 0.429 120.032 119.600 0.005 0.000 2.080 126 M HA -0.205 4.275 4.480 0.001 0.000 0.260 126 M C 1.948 178.258 176.300 0.015 0.000 1.068 126 M CA 1.898 57.202 55.300 0.006 0.000 1.109 126 M CB -1.290 31.311 32.600 0.001 0.000 1.342 126 M HN 0.233 nan 8.290 nan 0.000 0.405 127 K N 0.189 120.598 120.400 0.016 0.000 2.097 127 K HA -0.140 4.181 4.320 0.001 0.000 0.206 127 K C 1.957 178.573 176.600 0.027 0.000 1.049 127 K CA 1.161 57.459 56.287 0.019 0.000 0.933 127 K CB -0.138 32.371 32.500 0.016 0.000 0.717 127 K HN 0.388 nan 8.250 nan 0.000 0.442 128 K N 0.395 120.818 120.400 0.038 0.000 2.366 128 K HA 0.057 4.378 4.320 0.001 0.000 0.198 128 K C -0.084 176.559 176.600 0.071 0.000 1.044 128 K CA 0.182 56.501 56.287 0.053 0.000 0.973 128 K CB 0.155 32.699 32.500 0.073 0.000 0.767 128 K HN 0.098 nan 8.250 nan 0.000 0.475 129 R N 0.974 121.513 120.500 0.065 0.000 3.332 129 R HA -0.181 4.160 4.340 0.001 0.000 0.263 129 R C -0.639 175.745 176.300 0.140 0.000 1.053 129 R CA 0.523 56.665 56.100 0.069 0.000 0.705 129 R CB -2.335 27.998 30.300 0.055 0.000 1.166 129 R HN 0.441 nan 8.270 nan 0.000 0.427 130 H N -1.511 117.562 119.070 0.004 0.000 3.093 130 H HA 0.471 5.028 4.556 0.001 0.000 0.312 130 H C -0.665 174.666 175.328 0.006 0.000 1.213 130 H CA 0.383 56.435 56.048 0.006 0.000 1.366 130 H CB 2.014 31.782 29.762 0.010 0.000 1.998 130 H HN 0.384 nan 8.280 nan 0.000 0.522 131 G N 3.047 111.516 108.800 -0.552 0.000 2.338 131 G HA2 0.390 4.350 3.960 0.001 0.000 0.295 131 G HA3 0.390 4.350 3.960 0.001 0.000 0.295 131 G C -1.996 172.734 174.900 -0.284 0.000 1.461 131 G CA -0.894 44.035 45.100 -0.284 0.000 0.817 131 G HN 0.439 nan 8.290 nan 0.000 0.556 132 R N -0.103 120.309 120.500 -0.147 0.000 2.533 132 R HA 0.537 4.878 4.340 0.001 0.000 0.288 132 R C -1.227 175.035 176.300 -0.064 0.000 1.039 132 R CA -0.654 55.383 56.100 -0.105 0.000 0.909 132 R CB 1.945 32.204 30.300 -0.068 0.000 1.195 132 R HN 0.514 nan 8.270 nan 0.000 0.438 133 I N 4.858 125.397 120.570 -0.052 0.000 2.447 133 I HA 0.483 4.654 4.170 0.001 0.000 0.287 133 I C -0.345 175.760 176.117 -0.020 0.000 1.023 133 I CA -0.641 60.644 61.300 -0.026 0.000 1.083 133 I CB 1.817 39.817 38.000 -0.001 0.000 1.245 133 I HN 0.395 nan 8.210 nan 0.000 0.434 134 I N 5.281 125.840 120.570 -0.019 0.000 2.499 134 I HA 0.356 4.526 4.170 0.001 0.000 0.288 134 I C -0.463 175.646 176.117 -0.014 0.000 1.048 134 I CA -0.315 60.975 61.300 -0.017 0.000 1.062 134 I CB 2.364 40.350 38.000 -0.023 0.000 1.238 134 I HN 0.431 nan 8.210 nan 0.000 0.426 135 T N 6.101 120.649 114.554 -0.009 0.000 2.823 135 T HA 0.503 4.853 4.350 0.001 0.000 0.279 135 T C -0.055 174.626 174.700 -0.031 0.000 0.998 135 T CA -0.476 61.614 62.100 -0.018 0.000 0.994 135 T CB 1.568 70.434 68.868 -0.004 0.000 0.960 135 T HN 0.173 nan 8.240 nan 0.000 0.448 136 I N 3.730 124.278 120.570 -0.036 0.000 2.322 136 I HA 0.308 4.478 4.170 0.001 0.000 0.292 136 I C 1.163 177.245 176.117 -0.057 0.000 1.060 136 I CA -0.039 61.240 61.300 -0.036 0.000 1.309 136 I CB -0.005 37.982 38.000 -0.021 0.000 1.415 136 I HN 0.776 nan 8.210 nan 0.000 0.492 137 G N 4.575 113.334 108.800 -0.068 0.000 2.975 137 G HA2 0.497 4.457 3.960 0.001 0.000 0.159 137 G HA3 0.497 4.457 3.960 0.001 0.000 0.159 137 G C -0.433 174.414 174.900 -0.088 0.000 1.525 137 G CA -0.165 44.874 45.100 -0.101 0.000 1.075 137 G HN 0.567 nan 8.290 nan 0.000 0.574 138 S N -3.173 112.476 115.700 -0.084 0.000 2.580 138 S HA 0.174 4.645 4.470 0.001 0.000 0.281 138 S C 0.489 175.077 174.600 -0.020 0.000 1.129 138 S CA 0.218 58.397 58.200 -0.035 0.000 0.862 138 S CB 1.212 64.415 63.200 0.005 0.000 1.090 138 S HN 1.102 nan 8.310 nan 0.000 0.451 139 V N 4.366 124.271 119.914 -0.015 0.000 2.568 139 V HA -0.072 4.049 4.120 0.001 0.000 0.253 139 V C 1.910 177.929 176.094 -0.126 0.000 1.072 139 V CA 2.734 65.016 62.300 -0.030 0.000 1.084 139 V CB -0.496 31.273 31.823 -0.090 0.000 0.676 139 V HN 0.750 nan 8.190 nan 0.000 0.469 140 V N 0.890 120.750 119.914 -0.090 0.000 2.490 140 V HA -0.144 3.976 4.120 0.001 0.000 0.250 140 V C 2.672 178.720 176.094 -0.077 0.000 1.061 140 V CA 1.973 64.233 62.300 -0.066 0.000 1.064 140 V CB -1.374 30.520 31.823 0.118 0.000 0.670 140 V HN 0.662 nan 8.190 nan 0.000 0.461 141 G N -1.083 107.663 108.800 -0.089 0.000 2.509 141 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 141 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 141 G C 1.571 176.445 174.900 -0.044 0.000 1.124 141 G CA 1.397 46.445 45.100 -0.087 0.000 0.776 141 G HN 0.503 nan 8.290 nan 0.000 0.547 142 T N 0.436 114.959 114.554 -0.052 0.000 3.042 142 T HA 0.074 4.425 4.350 0.001 0.000 0.245 142 T C 2.291 176.900 174.700 -0.152 0.000 1.029 142 T CA 0.859 62.943 62.100 -0.027 0.000 1.120 142 T CB 0.021 68.938 68.868 0.082 0.000 0.917 142 T HN 0.443 nan 8.240 nan 0.000 0.467 143 M N 0.333 119.684 119.600 -0.416 0.000 2.492 143 M HA 0.498 4.979 4.480 0.001 0.000 0.255 143 M C 0.997 177.146 176.300 -0.251 0.000 1.139 143 M CA 0.210 55.138 55.300 -0.620 0.000 1.096 143 M CB 0.281 31.965 32.600 -1.527 0.000 1.360 143 M HN 0.158 nan 8.290 nan 0.000 0.480 144 G N 2.284 110.989 108.800 -0.159 0.000 2.787 144 G HA2 -0.205 3.756 3.960 0.001 0.000 0.685 144 G HA3 -0.205 3.756 3.960 0.001 0.000 0.685 144 G C -1.350 173.518 174.900 -0.054 0.000 1.437 144 G CA -0.227 44.837 45.100 -0.060 0.000 0.872 144 G HN 0.757 nan 8.290 nan 0.000 0.566 145 N N -0.824 117.876 118.700 -0.000 0.000 2.554 145 N HA 0.584 5.324 4.740 0.001 0.000 0.271 145 N C 0.230 175.759 175.510 0.032 0.000 1.081 145 N CA 0.804 53.859 53.050 0.009 0.000 0.994 145 N CB 1.298 39.787 38.487 0.004 0.000 1.641 145 N HN 1.472 nan 8.380 nan 0.000 0.511 146 G N 0.710 109.529 108.800 0.031 0.000 2.353 146 G HA2 0.411 4.371 3.960 0.001 0.000 0.239 146 G HA3 0.411 4.371 3.960 0.001 0.000 0.239 146 G C 1.100 176.022 174.900 0.036 0.000 1.295 146 G CA 0.513 45.634 45.100 0.035 0.000 0.884 146 G HN 1.427 nan 8.290 nan 0.000 0.537 147 G N 1.072 109.897 108.800 0.041 0.000 2.199 147 G HA2 -0.261 3.699 3.960 0.001 0.000 0.254 147 G HA3 -0.261 3.699 3.960 0.001 0.000 0.254 147 G C 0.657 175.584 174.900 0.045 0.000 0.982 147 G CA 0.653 45.776 45.100 0.038 0.000 0.632 147 G HN 0.841 nan 8.290 nan 0.000 0.529 148 Q N -0.563 119.275 119.800 0.063 0.000 2.144 148 Q HA 0.638 4.979 4.340 0.001 0.000 0.305 148 Q C 1.814 177.900 176.000 0.145 0.000 0.876 148 Q CA 0.290 56.148 55.803 0.092 0.000 1.130 148 Q CB 1.025 29.807 28.738 0.074 0.000 1.267 148 Q HN 0.567 nan 8.270 nan 0.000 0.433 149 A N 1.784 124.696 122.820 0.153 0.000 1.940 149 A HA -0.251 4.069 4.320 0.001 0.000 0.219 149 A C 1.932 179.683 177.584 0.278 0.000 1.176 149 A CA 2.085 54.244 52.037 0.203 0.000 0.631 149 A CB -0.313 18.813 19.000 0.209 0.000 0.814 149 A HN 0.564 nan 8.150 nan 0.000 0.446 150 N N -1.232 117.623 118.700 0.258 0.000 2.135 150 N HA -0.200 4.541 4.740 0.001 0.000 0.186 150 N C 1.691 177.132 175.510 -0.115 0.000 1.027 150 N CA 1.845 54.882 53.050 -0.022 0.000 0.849 150 N CB -0.976 37.509 38.487 -0.003 0.000 1.002 150 N HN 0.517 nan 8.380 nan 0.000 0.425 151 Y N 1.249 121.486 120.300 -0.105 0.000 2.181 151 Y HA 0.029 4.579 4.550 0.001 0.000 0.288 151 Y C 2.634 178.479 175.900 -0.092 0.000 1.146 151 Y CA 1.877 59.913 58.100 -0.108 0.000 1.164 151 Y CB -0.583 37.836 38.460 -0.068 0.000 0.982 151 Y HN 0.198 nan 8.280 nan 0.000 0.515 152 A N 0.226 123.073 122.820 0.045 0.000 1.930 152 A HA -0.084 4.236 4.320 0.001 0.000 0.217 152 A C 2.407 179.948 177.584 -0.072 0.000 1.175 152 A CA 1.726 53.746 52.037 -0.028 0.000 0.627 152 A CB -1.420 17.608 19.000 0.046 0.000 0.815 152 A HN 0.572 nan 8.150 nan 0.000 0.443 153 A N -0.126 122.670 122.820 -0.039 0.000 1.902 153 A HA 0.175 4.496 4.320 0.001 0.000 0.217 153 A C 2.493 179.998 177.584 -0.131 0.000 1.181 153 A CA 2.050 54.069 52.037 -0.029 0.000 0.623 153 A CB -0.952 18.084 19.000 0.061 0.000 0.818 153 A HN 1.001 nan 8.150 nan 0.000 0.443 154 A N -0.491 122.184 122.820 -0.241 0.000 1.898 154 A HA -0.092 4.229 4.320 0.001 0.000 0.216 154 A C 2.064 179.503 177.584 -0.242 0.000 1.181 154 A CA 1.656 53.537 52.037 -0.260 0.000 0.620 154 A CB -0.300 18.511 19.000 -0.315 0.000 0.819 154 A HN 0.315 nan 8.150 nan 0.000 0.442 155 K N -0.006 120.202 120.400 -0.319 0.000 2.148 155 K HA 0.048 4.369 4.320 0.001 0.000 0.204 155 K C 2.126 178.634 176.600 -0.154 0.000 1.050 155 K CA 1.249 57.360 56.287 -0.293 0.000 0.942 155 K CB -0.638 31.604 32.500 -0.431 0.000 0.724 155 K HN 0.456 nan 8.250 nan 0.000 0.446 156 A N 0.762 123.514 122.820 -0.113 0.000 1.930 156 A HA 0.037 4.357 4.320 0.001 0.000 0.215 156 A C 2.442 180.011 177.584 -0.025 0.000 1.176 156 A CA 1.580 53.589 52.037 -0.047 0.000 0.632 156 A CB -0.850 18.137 19.000 -0.022 0.000 0.819 156 A HN 0.331 nan 8.150 nan 0.000 0.445 157 G N 0.834 109.610 108.800 -0.041 0.000 2.422 157 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 157 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 157 G C 1.401 176.315 174.900 0.023 0.000 1.146 157 G CA 1.280 46.373 45.100 -0.011 0.000 0.769 157 G HN 0.801 nan 8.290 nan 0.000 0.547 158 L N -1.035 120.180 121.223 -0.013 0.000 2.376 158 L HA 0.286 4.626 4.340 0.001 0.000 0.219 158 L C 2.306 179.241 176.870 0.108 0.000 1.133 158 L CA 0.922 55.786 54.840 0.040 0.000 0.816 158 L CB -0.404 41.629 42.059 -0.044 0.000 0.933 158 L HN 0.155 nan 8.230 nan 0.000 0.449 159 I N 0.812 121.412 120.570 0.050 0.000 2.333 159 I HA -0.042 4.129 4.170 0.001 0.000 0.246 159 I C 2.616 178.764 176.117 0.053 0.000 1.106 159 I CA 1.103 62.426 61.300 0.039 0.000 1.411 159 I CB -0.872 37.137 38.000 0.015 0.000 1.082 159 I HN 0.426 nan 8.210 nan 0.000 0.420 160 G N 0.842 109.679 108.800 0.061 0.000 2.422 160 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 160 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 160 G C 1.617 176.555 174.900 0.064 0.000 1.146 160 G CA 0.481 45.612 45.100 0.051 0.000 0.769 160 G HN 0.334 nan 8.290 nan 0.000 0.547 161 F N 2.219 122.159 119.950 -0.016 0.000 2.102 161 F HA -0.073 4.455 4.527 0.001 0.000 0.298 161 F C 2.873 178.671 175.800 -0.003 0.000 1.105 161 F CA 1.907 59.906 58.000 -0.003 0.000 1.239 161 F CB -0.300 38.704 39.000 0.007 0.000 0.991 161 F HN 0.145 nan 8.300 nan 0.000 0.474 162 S N 0.459 116.196 115.700 0.062 0.000 2.370 162 S HA -0.217 4.254 4.470 0.001 0.000 0.226 162 S C 1.893 176.411 174.600 -0.136 0.000 1.033 162 S CA 1.616 59.786 58.200 -0.049 0.000 1.011 162 S CB -0.365 62.865 63.200 0.051 0.000 0.852 162 S HN 0.390 nan 8.310 nan 0.000 0.457 163 K N 1.042 121.389 120.400 -0.089 0.000 2.057 163 K HA 0.007 4.328 4.320 0.001 0.000 0.207 163 K C 2.493 179.017 176.600 -0.126 0.000 1.049 163 K CA 1.414 57.649 56.287 -0.087 0.000 0.931 163 K CB -0.217 32.255 32.500 -0.048 0.000 0.714 163 K HN 0.174 nan 8.250 nan 0.000 0.440 164 S N 1.349 116.951 115.700 -0.164 0.000 2.355 164 S HA -0.127 4.343 4.470 0.001 0.000 0.222 164 S C 1.814 176.277 174.600 -0.228 0.000 1.031 164 S CA 0.973 59.067 58.200 -0.176 0.000 0.993 164 S CB -0.244 62.852 63.200 -0.174 0.000 0.859 164 S HN 0.173 nan 8.310 nan 0.000 0.453 165 L N 2.174 123.170 121.223 -0.378 0.000 2.046 165 L HA 0.023 4.364 4.340 0.001 0.000 0.208 165 L C 2.356 179.107 176.870 -0.199 0.000 1.077 165 L CA 1.837 56.470 54.840 -0.345 0.000 0.747 165 L CB -1.187 40.552 42.059 -0.533 0.000 0.896 165 L HN 0.243 nan 8.230 nan 0.000 0.432 166 A N -0.297 122.417 122.820 -0.176 0.000 1.917 166 A HA -0.274 4.047 4.320 0.001 0.000 0.219 166 A C 2.435 179.957 177.584 -0.104 0.000 1.182 166 A CA 2.114 54.078 52.037 -0.122 0.000 0.633 166 A CB -0.593 18.342 19.000 -0.108 0.000 0.819 166 A HN 0.537 nan 8.150 nan 0.000 0.448 167 R N -0.516 119.922 120.500 -0.103 0.000 2.115 167 R HA -0.088 4.253 4.340 0.001 0.000 0.230 167 R C 2.049 178.307 176.300 -0.070 0.000 1.111 167 R CA 1.443 57.495 56.100 -0.080 0.000 0.976 167 R CB -0.238 30.018 30.300 -0.073 0.000 0.870 167 R HN 0.699 nan 8.270 nan 0.000 0.445 168 E N 0.094 120.246 120.200 -0.081 0.000 2.152 168 E HA -0.112 4.238 4.350 0.001 0.000 0.192 168 E C 1.601 178.169 176.600 -0.053 0.000 0.983 168 E CA 1.500 57.862 56.400 -0.063 0.000 0.818 168 E CB 0.278 29.936 29.700 -0.070 0.000 0.758 168 E HN 0.287 nan 8.360 nan 0.000 0.467 169 V N -3.263 116.614 119.914 -0.063 0.000 3.528 169 V HA 0.425 4.545 4.120 0.001 0.000 0.294 169 V C 1.816 177.881 176.094 -0.049 0.000 1.404 169 V CA 0.433 62.703 62.300 -0.051 0.000 1.065 169 V CB 0.486 32.276 31.823 -0.055 0.000 0.904 169 V HN 0.108 nan 8.190 nan 0.000 0.435 170 A N 2.349 125.135 122.820 -0.056 0.000 1.948 170 A HA -0.186 4.134 4.320 0.001 0.000 0.220 170 A C 2.488 180.055 177.584 -0.028 0.000 1.177 170 A CA 2.625 54.630 52.037 -0.053 0.000 0.636 170 A CB -0.942 18.018 19.000 -0.067 0.000 0.815 170 A HN 1.070 nan 8.150 nan 0.000 0.449 171 S N -0.773 114.915 115.700 -0.019 0.000 2.474 171 S HA -0.062 4.409 4.470 0.001 0.000 0.235 171 S C 1.451 176.054 174.600 0.005 0.000 0.997 171 S CA 0.688 58.887 58.200 -0.002 0.000 0.949 171 S CB -0.237 62.962 63.200 -0.002 0.000 0.766 171 S HN 0.512 nan 8.310 nan 0.000 0.517 172 R N 1.167 121.665 120.500 -0.003 0.000 2.391 172 R HA 0.269 4.610 4.340 0.001 0.000 0.249 172 R C 1.357 177.663 176.300 0.010 0.000 0.957 172 R CA 0.459 56.562 56.100 0.005 0.000 1.093 172 R CB -0.790 29.508 30.300 -0.003 0.000 1.156 172 R HN 0.614 nan 8.270 nan 0.000 0.526 173 G N 1.631 110.437 108.800 0.010 0.000 2.179 173 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 173 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 173 G C 0.128 174.983 174.900 -0.074 0.000 1.010 173 G CA 0.133 45.242 45.100 0.015 0.000 0.736 173 G HN 0.345 nan 8.290 nan 0.000 0.513 174 I N 1.363 121.883 120.570 -0.084 0.000 2.404 174 I HA 0.517 4.688 4.170 0.001 0.000 0.293 174 I C 0.659 176.710 176.117 -0.109 0.000 0.992 174 I CA -0.386 60.837 61.300 -0.128 0.000 1.149 174 I CB 2.060 40.005 38.000 -0.091 0.000 1.315 174 I HN 0.233 nan 8.210 nan 0.000 0.446 175 T N 2.973 117.453 114.554 -0.124 0.000 2.888 175 T HA 0.744 5.094 4.350 0.001 0.000 0.284 175 T C -0.613 174.037 174.700 -0.084 0.000 1.017 175 T CA -0.728 61.313 62.100 -0.099 0.000 1.022 175 T CB 1.909 70.719 68.868 -0.097 0.000 1.013 175 T HN 0.218 nan 8.240 nan 0.000 0.465 176 V N 3.876 123.746 119.914 -0.075 0.000 2.447 176 V HA 0.547 4.668 4.120 0.001 0.000 0.292 176 V C -0.699 175.367 176.094 -0.047 0.000 1.021 176 V CA -0.855 61.411 62.300 -0.055 0.000 0.850 176 V CB 1.106 32.888 31.823 -0.070 0.000 1.005 176 V HN 0.947 nan 8.190 nan 0.000 0.426 177 N N 2.508 121.189 118.700 -0.032 0.000 2.629 177 N HA 0.775 5.515 4.740 0.001 0.000 0.279 177 N C -1.410 174.088 175.510 -0.020 0.000 1.344 177 N CA -0.473 52.560 53.050 -0.029 0.000 0.789 177 N CB 2.699 41.169 38.487 -0.029 0.000 1.508 177 N HN 0.323 nan 8.380 nan 0.000 0.516 178 V N 0.878 120.771 119.914 -0.035 0.000 2.709 178 V HA 0.434 4.555 4.120 0.001 0.000 0.308 178 V C -0.516 175.534 176.094 -0.073 0.000 1.062 178 V CA -0.763 61.508 62.300 -0.049 0.000 0.901 178 V CB 2.206 33.994 31.823 -0.059 0.000 1.003 178 V HN 0.338 nan 8.190 nan 0.000 0.425 179 V N 3.544 123.422 119.914 -0.060 0.000 2.357 179 V HA 0.713 4.834 4.120 0.001 0.000 0.284 179 V C 0.362 176.411 176.094 -0.076 0.000 1.018 179 V CA -0.419 61.846 62.300 -0.059 0.000 0.841 179 V CB 1.637 33.452 31.823 -0.013 0.000 0.991 179 V HN 0.995 nan 8.190 nan 0.000 0.437 180 A N 7.931 130.679 122.820 -0.120 0.000 2.412 180 A HA 0.789 5.109 4.320 0.001 0.000 0.334 180 A C -2.673 174.914 177.584 0.004 0.000 1.419 180 A CA -1.612 50.379 52.037 -0.077 0.000 0.930 180 A CB 0.367 19.289 19.000 -0.130 0.000 1.149 180 A HN 0.598 nan 8.150 nan 0.000 0.515 181 P HA 0.318 nan 4.420 nan 0.000 0.274 181 P C 0.845 178.147 177.300 0.003 0.000 1.231 181 P CA 0.160 63.273 63.100 0.022 0.000 0.790 181 P CB 1.297 33.009 31.700 0.020 0.000 0.951 182 G N 0.852 109.656 108.800 0.006 0.000 3.022 182 G HA2 0.301 4.261 3.960 0.001 0.000 0.157 182 G HA3 0.301 4.261 3.960 0.001 0.000 0.157 182 G C -0.824 174.009 174.900 -0.112 0.000 1.468 182 G CA -0.579 44.478 45.100 -0.072 0.000 1.058 182 G HN 0.354 nan 8.290 nan 0.000 0.581 183 F N 1.115 121.089 119.950 0.040 0.000 2.471 183 F HA 0.345 4.872 4.527 0.001 0.000 0.365 183 F C 0.273 176.087 175.800 0.022 0.000 1.095 183 F CA -0.208 57.807 58.000 0.025 0.000 1.174 183 F CB 0.844 39.855 39.000 0.018 0.000 1.105 183 F HN -0.152 nan 8.300 nan 0.000 0.535 184 I N 2.755 123.438 120.570 0.189 0.000 2.441 184 I HA 0.185 4.355 4.170 0.001 0.000 0.295 184 I C 0.062 176.238 176.117 0.098 0.000 0.994 184 I CA -1.044 60.325 61.300 0.115 0.000 1.144 184 I CB 1.529 39.571 38.000 0.070 0.000 1.314 184 I HN 0.444 nan 8.210 nan 0.000 0.445 185 E N 4.095 124.335 120.200 0.066 0.000 2.366 185 E HA 0.271 4.621 4.350 0.001 0.000 0.266 185 E C -0.288 176.331 176.600 0.031 0.000 1.015 185 E CA 0.242 56.667 56.400 0.042 0.000 0.906 185 E CB 0.539 30.254 29.700 0.025 0.000 0.979 185 E HN 0.777 nan 8.360 nan 0.000 0.443 186 T N 0.544 115.114 114.554 0.027 0.000 2.778 186 T HA 0.285 4.635 4.350 0.001 0.000 0.293 186 T C 0.342 175.048 174.700 0.009 0.000 1.144 186 T CA -0.787 61.324 62.100 0.017 0.000 1.010 186 T CB 0.821 69.702 68.868 0.022 0.000 1.325 186 T HN 0.212 nan 8.240 nan 0.000 0.515 187 D N 0.210 120.613 120.400 0.005 0.000 2.144 187 D HA -0.063 4.578 4.640 0.001 0.000 0.199 187 D C 2.075 178.375 176.300 0.001 0.000 0.984 187 D CA 1.392 55.392 54.000 0.001 0.000 0.834 187 D CB -0.209 40.592 40.800 0.001 0.000 0.955 187 D HN 0.498 nan 8.370 nan 0.000 0.465 188 M N 0.389 119.991 119.600 0.003 0.000 2.086 188 M HA -0.132 4.348 4.480 0.001 0.000 0.261 188 M C 2.437 178.737 176.300 -0.001 0.000 1.067 188 M CA 1.879 57.179 55.300 0.001 0.000 1.116 188 M CB -0.931 31.670 32.600 0.002 0.000 1.348 188 M HN 0.103 nan 8.290 nan 0.000 0.407 189 T N -1.415 113.143 114.554 0.006 0.000 2.857 189 T HA -0.058 4.292 4.350 0.001 0.000 0.266 189 T C 1.877 176.569 174.700 -0.013 0.000 1.048 189 T CA 0.757 62.855 62.100 -0.004 0.000 1.139 189 T CB -0.465 68.407 68.868 0.008 0.000 0.874 189 T HN 0.339 nan 8.240 nan 0.000 0.455 190 R N 1.505 122.002 120.500 -0.006 0.000 2.139 190 R HA 0.025 4.366 4.340 0.001 0.000 0.243 190 R C 2.552 178.845 176.300 -0.012 0.000 1.145 190 R CA 1.464 57.558 56.100 -0.009 0.000 0.976 190 R CB -0.586 29.711 30.300 -0.005 0.000 0.866 190 R HN 0.567 nan 8.270 nan 0.000 0.449 191 A N 0.693 123.506 122.820 -0.011 0.000 2.275 191 A HA 0.172 4.493 4.320 0.001 0.000 0.212 191 A C 0.960 178.535 177.584 -0.015 0.000 1.201 191 A CA -0.141 51.889 52.037 -0.011 0.000 0.843 191 A CB 0.036 19.031 19.000 -0.009 0.000 0.873 191 A HN 0.057 nan 8.150 nan 0.000 0.492 192 L N 0.699 121.910 121.223 -0.021 0.000 2.474 192 L HA 0.157 4.498 4.340 0.001 0.000 0.259 192 L C 1.163 178.017 176.870 -0.027 0.000 1.232 192 L CA -0.169 54.655 54.840 -0.027 0.000 0.821 192 L CB 0.588 42.623 42.059 -0.040 0.000 1.108 192 L HN 0.435 nan 8.230 nan 0.000 0.495 193 S N -1.432 114.251 115.700 -0.029 0.000 2.646 193 S HA 0.137 4.607 4.470 0.001 0.000 0.276 193 S C 0.409 174.990 174.600 -0.032 0.000 1.222 193 S CA -0.851 57.334 58.200 -0.026 0.000 1.014 193 S CB 1.487 64.674 63.200 -0.022 0.000 0.991 193 S HN 0.534 nan 8.310 nan 0.000 0.533 194 D N 0.827 121.211 120.400 -0.027 0.000 2.190 194 D HA -0.133 4.507 4.640 0.001 0.000 0.200 194 D C 1.329 177.608 176.300 -0.034 0.000 0.992 194 D CA 1.231 55.213 54.000 -0.030 0.000 0.854 194 D CB -0.232 40.555 40.800 -0.023 0.000 0.936 194 D HN 0.707 nan 8.370 nan 0.000 0.462 195 D N 0.046 120.428 120.400 -0.030 0.000 2.144 195 D HA -0.105 4.535 4.640 0.001 0.000 0.200 195 D C 1.811 178.087 176.300 -0.040 0.000 0.978 195 D CA 0.768 54.749 54.000 -0.030 0.000 0.833 195 D CB 0.258 41.044 40.800 -0.023 0.000 0.961 195 D HN 0.317 nan 8.370 nan 0.000 0.470 196 Q N -0.187 119.586 119.800 -0.046 0.000 2.096 196 Q HA 0.017 4.357 4.340 0.001 0.000 0.197 196 Q C 2.367 178.312 176.000 -0.092 0.000 0.964 196 Q CA 0.464 56.230 55.803 -0.060 0.000 0.838 196 Q CB 0.180 28.886 28.738 -0.053 0.000 0.906 196 Q HN 0.161 nan 8.270 nan 0.000 0.444 197 R N 0.444 120.892 120.500 -0.087 0.000 2.105 197 R HA -0.132 4.209 4.340 0.001 0.000 0.239 197 R C 2.241 178.473 176.300 -0.114 0.000 1.135 197 R CA 1.201 57.233 56.100 -0.112 0.000 0.967 197 R CB -0.375 29.878 30.300 -0.079 0.000 0.861 197 R HN 0.190 nan 8.270 nan 0.000 0.442 198 A N 0.702 123.475 122.820 -0.079 0.000 1.933 198 A HA -0.093 4.228 4.320 0.001 0.000 0.218 198 A C 2.378 179.916 177.584 -0.076 0.000 1.175 198 A CA 1.743 53.741 52.037 -0.065 0.000 0.628 198 A CB -1.017 17.957 19.000 -0.043 0.000 0.814 198 A HN 0.476 nan 8.150 nan 0.000 0.444 199 G N -0.225 108.524 108.800 -0.084 0.000 2.422 199 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 199 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 199 G C 1.497 176.317 174.900 -0.133 0.000 1.140 199 G CA 1.080 46.131 45.100 -0.081 0.000 0.775 199 G HN 0.491 nan 8.290 nan 0.000 0.545 200 I N 0.170 120.598 120.570 -0.237 0.000 2.235 200 I HA -0.038 4.133 4.170 0.001 0.000 0.241 200 I C 2.641 178.576 176.117 -0.303 0.000 1.085 200 I CA 0.517 61.535 61.300 -0.470 0.000 1.378 200 I CB -0.242 37.332 38.000 -0.710 0.000 1.076 200 I HN 0.088 nan 8.210 nan 0.000 0.415 201 L N 0.845 121.954 121.223 -0.190 0.000 2.127 201 L HA -0.230 4.111 4.340 0.001 0.000 0.211 201 L C 2.814 179.661 176.870 -0.039 0.000 1.089 201 L CA 1.267 56.053 54.840 -0.090 0.000 0.757 201 L CB -0.807 41.213 42.059 -0.065 0.000 0.899 201 L HN 0.267 nan 8.230 nan 0.000 0.434 202 A N -0.288 122.508 122.820 -0.041 0.000 2.024 202 A HA -0.234 4.087 4.320 0.001 0.000 0.220 202 A C 2.126 179.724 177.584 0.022 0.000 1.164 202 A CA 1.493 53.525 52.037 -0.008 0.000 0.643 202 A CB -0.365 18.629 19.000 -0.011 0.000 0.806 202 A HN 0.561 nan 8.150 nan 0.000 0.451 203 Q N -0.731 119.091 119.800 0.038 0.000 2.425 203 Q HA 0.159 4.499 4.340 0.001 0.000 0.204 203 Q C -0.609 175.470 176.000 0.133 0.000 0.933 203 Q CA 0.123 55.991 55.803 0.108 0.000 0.939 203 Q CB 0.431 29.285 28.738 0.194 0.000 1.044 203 Q HN 0.407 nan 8.270 nan 0.000 0.513 204 V N 1.766 121.738 119.914 0.097 0.000 2.313 204 V HA 0.141 4.261 4.120 0.001 0.000 0.278 204 V C -1.891 174.241 176.094 0.063 0.000 1.017 204 V CA -1.474 60.889 62.300 0.105 0.000 0.823 204 V CB 1.369 33.265 31.823 0.121 0.000 1.010 204 V HN -0.043 nan 8.190 nan 0.000 0.443 205 P HA -0.204 nan 4.420 nan 0.000 0.216 205 P C 1.645 178.964 177.300 0.032 0.000 1.153 205 P CA 1.836 64.958 63.100 0.037 0.000 0.858 205 P CB 0.294 32.013 31.700 0.032 0.000 0.789 206 A N -0.825 122.019 122.820 0.040 0.000 2.076 206 A HA 0.114 4.435 4.320 0.001 0.000 0.220 206 A C 1.831 179.430 177.584 0.026 0.000 1.160 206 A CA 1.518 53.575 52.037 0.033 0.000 0.653 206 A CB -1.626 17.399 19.000 0.041 0.000 0.801 206 A HN 0.292 nan 8.150 nan 0.000 0.455 207 G N -0.938 107.879 108.800 0.027 0.000 2.160 207 G HA2 -0.285 3.676 3.960 0.001 0.000 0.251 207 G HA3 -0.285 3.676 3.960 0.001 0.000 0.251 207 G C 0.142 175.047 174.900 0.009 0.000 1.008 207 G CA 0.851 45.959 45.100 0.014 0.000 0.724 207 G HN 1.394 nan 8.290 nan 0.000 0.514 208 R N -1.629 118.883 120.500 0.020 0.000 2.733 208 R HA 0.763 5.103 4.340 0.001 0.000 0.272 208 R C -0.592 175.729 176.300 0.035 0.000 1.029 208 R CA -1.321 54.788 56.100 0.016 0.000 0.888 208 R CB 0.783 31.093 30.300 0.017 0.000 1.251 208 R HN 0.124 nan 8.270 nan 0.000 0.464 209 L N 0.813 122.055 121.223 0.032 0.000 2.421 209 L HA 0.505 4.846 4.340 0.001 0.000 0.263 209 L C 0.932 177.842 176.870 0.067 0.000 1.122 209 L CA -0.562 54.318 54.840 0.066 0.000 0.804 209 L CB 1.211 43.300 42.059 0.049 0.000 1.150 209 L HN 0.936 nan 8.230 nan 0.000 0.457 210 G N -0.125 108.729 108.800 0.089 0.000 2.507 210 G HA2 0.488 4.449 3.960 0.001 0.000 0.271 210 G HA3 0.488 4.449 3.960 0.001 0.000 0.271 210 G C -0.157 174.773 174.900 0.051 0.000 1.189 210 G CA -0.260 44.880 45.100 0.067 0.000 0.859 210 G HN 0.743 nan 8.290 nan 0.000 0.542 211 G N -1.248 107.574 108.800 0.037 0.000 2.410 211 G HA2 0.542 4.503 3.960 0.001 0.000 0.330 211 G HA3 0.542 4.503 3.960 0.001 0.000 0.330 211 G C 0.982 175.895 174.900 0.023 0.000 1.142 211 G CA 0.429 45.544 45.100 0.026 0.000 0.902 211 G HN 0.957 nan 8.290 nan 0.000 0.491 212 A N 0.679 123.508 122.820 0.015 0.000 1.940 212 A HA -0.125 4.196 4.320 0.001 0.000 0.219 212 A C 2.191 179.779 177.584 0.007 0.000 1.176 212 A CA 2.171 54.214 52.037 0.009 0.000 0.631 212 A CB -0.396 18.602 19.000 -0.003 0.000 0.814 212 A HN 0.612 nan 8.150 nan 0.000 0.446 213 Q N 0.239 120.042 119.800 0.004 0.000 2.226 213 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 213 Q C 1.725 177.736 176.000 0.018 0.000 0.975 213 Q CA 2.029 57.836 55.803 0.006 0.000 0.866 213 Q CB -0.356 28.384 28.738 0.003 0.000 0.915 213 Q HN 0.770 nan 8.270 nan 0.000 0.440 214 E N -0.516 119.696 120.200 0.021 0.000 2.106 214 E HA -0.138 4.212 4.350 0.001 0.000 0.192 214 E C 1.642 178.261 176.600 0.032 0.000 0.984 214 E CA 0.900 57.315 56.400 0.026 0.000 0.806 214 E CB -0.008 29.708 29.700 0.027 0.000 0.750 214 E HN 0.371 nan 8.360 nan 0.000 0.458 215 I N 1.124 121.712 120.570 0.029 0.000 2.286 215 I HA -0.159 4.011 4.170 0.001 0.000 0.245 215 I C 2.488 178.624 176.117 0.033 0.000 1.104 215 I CA 0.897 62.216 61.300 0.030 0.000 1.397 215 I CB -1.408 36.606 38.000 0.024 0.000 1.072 215 I HN -0.010 nan 8.210 nan 0.000 0.417 216 A N 1.289 124.125 122.820 0.027 0.000 1.933 216 A HA -0.207 4.113 4.320 0.001 0.000 0.218 216 A C 2.077 179.694 177.584 0.054 0.000 1.175 216 A CA 1.715 53.768 52.037 0.027 0.000 0.628 216 A CB -0.661 18.347 19.000 0.013 0.000 0.814 216 A HN 0.418 nan 8.150 nan 0.000 0.444 217 N N 0.531 119.267 118.700 0.059 0.000 2.120 217 N HA -0.104 4.637 4.740 0.001 0.000 0.188 217 N C 1.873 177.459 175.510 0.127 0.000 1.024 217 N CA 1.564 54.666 53.050 0.086 0.000 0.852 217 N CB -0.582 37.940 38.487 0.059 0.000 1.003 217 N HN 0.480 nan 8.380 nan 0.000 0.424 218 A N 0.765 123.647 122.820 0.104 0.000 1.898 218 A HA -0.049 4.272 4.320 0.001 0.000 0.216 218 A C 2.524 180.214 177.584 0.175 0.000 1.181 218 A CA 1.129 53.253 52.037 0.144 0.000 0.620 218 A CB -0.715 18.339 19.000 0.090 0.000 0.819 218 A HN 0.095 nan 8.150 nan 0.000 0.442 219 V N -0.082 119.895 119.914 0.106 0.000 2.295 219 V HA -0.252 3.869 4.120 0.001 0.000 0.246 219 V C 3.057 179.210 176.094 0.098 0.000 1.049 219 V CA 1.952 64.296 62.300 0.072 0.000 1.024 219 V CB -1.208 30.629 31.823 0.023 0.000 0.648 219 V HN 0.607 nan 8.190 nan 0.000 0.447 220 A N -0.507 122.394 122.820 0.134 0.000 1.933 220 A HA -0.235 4.085 4.320 0.001 0.000 0.218 220 A C 2.095 179.873 177.584 0.323 0.000 1.175 220 A CA 1.991 54.161 52.037 0.222 0.000 0.628 220 A CB -0.671 18.470 19.000 0.235 0.000 0.814 220 A HN 0.545 nan 8.150 nan 0.000 0.444 221 F N 0.717 120.748 119.950 0.134 0.000 2.075 221 F HA -0.115 4.412 4.527 0.001 0.000 0.297 221 F C 1.855 177.718 175.800 0.105 0.000 1.113 221 F CA 1.710 59.773 58.000 0.105 0.000 1.218 221 F CB -0.466 38.572 39.000 0.064 0.000 0.984 221 F HN 0.130 nan 8.300 nan 0.000 0.472 222 L N 0.057 121.221 121.223 -0.099 0.000 2.131 222 L HA -0.167 4.174 4.340 0.001 0.000 0.210 222 L C 2.656 179.454 176.870 -0.119 0.000 1.092 222 L CA 1.080 55.797 54.840 -0.206 0.000 0.759 222 L CB -1.149 40.895 42.059 -0.024 0.000 0.903 222 L HN 0.295 nan 8.230 nan 0.000 0.435 223 A N -0.354 122.481 122.820 0.026 0.000 2.067 223 A HA -0.032 4.289 4.320 0.001 0.000 0.217 223 A C 1.573 179.332 177.584 0.292 0.000 1.156 223 A CA 0.786 52.900 52.037 0.129 0.000 0.683 223 A CB -0.351 18.704 19.000 0.092 0.000 0.808 223 A HN 0.474 nan 8.150 nan 0.000 0.455 224 S N -0.333 115.468 115.700 0.168 0.000 2.634 224 S HA 0.167 4.637 4.470 0.001 0.000 0.261 224 S C 0.256 174.805 174.600 -0.085 0.000 1.271 224 S CA -0.031 58.142 58.200 -0.045 0.000 0.985 224 S CB 0.525 63.617 63.200 -0.180 0.000 0.968 224 S HN 0.290 nan 8.310 nan 0.000 0.568 225 D N 0.360 120.700 120.400 -0.100 0.000 2.348 225 D HA -0.005 4.635 4.640 0.001 0.000 0.216 225 D C 1.141 177.402 176.300 -0.064 0.000 0.970 225 D CA 0.711 54.690 54.000 -0.035 0.000 0.889 225 D CB -0.118 40.659 40.800 -0.039 0.000 0.912 225 D HN 0.716 nan 8.370 nan 0.000 0.524 226 E N 0.020 120.150 120.200 -0.116 0.000 2.502 226 E HA 0.101 4.452 4.350 0.001 0.000 0.194 226 E C 0.819 177.306 176.600 -0.189 0.000 1.062 226 E CA -0.015 56.339 56.400 -0.077 0.000 0.867 226 E CB 0.401 30.127 29.700 0.043 0.000 0.888 226 E HN 0.085 nan 8.360 nan 0.000 0.510 227 A N 0.358 122.995 122.820 -0.305 0.000 2.616 227 A HA 0.508 4.828 4.320 0.001 0.000 0.294 227 A C 1.510 179.024 177.584 -0.116 0.000 1.091 227 A CA 0.096 51.932 52.037 -0.334 0.000 0.971 227 A CB 0.272 18.866 19.000 -0.677 0.000 1.222 227 A HN 0.182 nan 8.150 nan 0.000 0.521 228 A N -1.016 121.789 122.820 -0.025 0.000 2.067 228 A HA -0.059 4.261 4.320 0.001 0.000 0.219 228 A C 1.449 179.103 177.584 0.116 0.000 1.158 228 A CA 1.292 53.352 52.037 0.039 0.000 0.661 228 A CB -0.467 18.576 19.000 0.073 0.000 0.801 228 A HN 0.617 nan 8.150 nan 0.000 0.452 229 Y N -0.201 120.081 120.300 -0.031 0.000 2.493 229 Y HA 0.422 4.973 4.550 0.001 0.000 0.275 229 Y C 0.013 175.907 175.900 -0.009 0.000 1.183 229 Y CA -1.117 56.976 58.100 -0.012 0.000 1.258 229 Y CB 0.015 38.478 38.460 0.004 0.000 1.108 229 Y HN 0.139 nan 8.280 nan 0.000 0.521 230 I N 0.535 121.096 120.570 -0.015 0.000 2.355 230 I HA 0.313 4.483 4.170 0.001 0.000 0.288 230 I C -0.069 175.998 176.117 -0.085 0.000 0.999 230 I CA -0.301 60.969 61.300 -0.050 0.000 1.163 230 I CB 1.539 39.540 38.000 0.002 0.000 1.316 230 I HN -0.134 nan 8.210 nan 0.000 0.454 231 T N 3.368 117.857 114.554 -0.109 0.000 2.932 231 T HA 0.520 4.871 4.350 0.001 0.000 0.318 231 T C 0.399 175.046 174.700 -0.088 0.000 1.265 231 T CA 0.337 62.377 62.100 -0.099 0.000 1.036 231 T CB 1.535 70.334 68.868 -0.116 0.000 1.209 231 T HN 0.949 nan 8.240 nan 0.000 0.484 232 G N 2.417 111.173 108.800 -0.073 0.000 2.168 232 G HA2 -0.191 3.769 3.960 0.001 0.000 0.257 232 G HA3 -0.191 3.769 3.960 0.001 0.000 0.257 232 G C -0.102 174.772 174.900 -0.044 0.000 0.997 232 G CA 0.955 46.017 45.100 -0.063 0.000 0.708 232 G HN 0.890 nan 8.290 nan 0.000 0.520 233 E N 0.156 120.332 120.200 -0.039 0.000 2.212 233 E HA 0.729 5.079 4.350 0.001 0.000 0.270 233 E C -0.142 176.437 176.600 -0.036 0.000 0.956 233 E CA -0.365 56.021 56.400 -0.024 0.000 0.825 233 E CB 1.125 30.819 29.700 -0.010 0.000 1.167 233 E HN 0.038 nan 8.360 nan 0.000 0.400 234 T N 4.134 118.659 114.554 -0.048 0.000 2.772 234 T HA 0.356 4.706 4.350 0.001 0.000 0.288 234 T C -1.095 173.491 174.700 -0.190 0.000 0.994 234 T CA -0.563 61.450 62.100 -0.145 0.000 0.951 234 T CB 0.392 69.145 68.868 -0.192 0.000 0.933 234 T HN 0.406 nan 8.240 nan 0.000 0.447 235 L N 5.231 126.353 121.223 -0.169 0.000 2.259 235 L HA 0.432 4.772 4.340 0.001 0.000 0.288 235 L C -0.576 176.197 176.870 -0.161 0.000 1.051 235 L CA -0.424 54.363 54.840 -0.087 0.000 0.824 235 L CB -0.251 41.817 42.059 0.015 0.000 1.206 235 L HN 0.624 nan 8.230 nan 0.000 0.429 236 H N 3.493 122.589 119.070 0.042 0.000 2.690 236 H HA 0.459 5.016 4.556 0.001 0.000 0.314 236 H C -0.408 174.943 175.328 0.038 0.000 1.069 236 H CA -0.125 55.948 56.048 0.041 0.000 1.436 236 H CB 1.094 30.889 29.762 0.054 0.000 1.462 236 H HN 0.386 nan 8.280 nan 0.000 0.511 237 V N 4.007 123.998 119.914 0.127 0.000 2.313 237 V HA 0.102 4.223 4.120 0.001 0.000 0.262 237 V C -0.097 176.052 176.094 0.091 0.000 1.011 237 V CA -0.701 61.652 62.300 0.088 0.000 0.858 237 V CB 0.020 31.877 31.823 0.055 0.000 1.104 237 V HN 0.912 nan 8.190 nan 0.000 0.456 238 N N 1.114 119.877 118.700 0.106 0.000 2.240 238 N HA 0.251 4.992 4.740 0.001 0.000 0.240 238 N C 1.160 176.731 175.510 0.102 0.000 1.277 238 N CA 0.245 53.355 53.050 0.100 0.000 0.873 238 N CB 0.981 39.531 38.487 0.104 0.000 1.222 238 N HN 0.575 nan 8.380 nan 0.000 0.507 239 G N -0.310 108.540 108.800 0.084 0.000 2.187 239 G HA2 -0.069 3.891 3.960 0.001 0.000 0.261 239 G HA3 -0.069 3.891 3.960 0.001 0.000 0.261 239 G C 0.988 175.930 174.900 0.070 0.000 1.000 239 G CA 0.608 45.752 45.100 0.074 0.000 0.718 239 G HN 1.510 nan 8.290 nan 0.000 0.519 240 G N -1.183 107.659 108.800 0.069 0.000 2.175 240 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 240 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 240 G C 1.109 176.054 174.900 0.075 0.000 0.982 240 G CA 1.395 46.527 45.100 0.053 0.000 0.641 240 G HN 1.466 nan 8.290 nan 0.000 0.527 241 M N -1.391 118.278 119.600 0.116 0.000 2.144 241 M HA 0.141 4.621 4.480 0.001 0.000 0.260 241 M C 0.690 177.125 176.300 0.225 0.000 1.067 241 M CA 1.601 56.999 55.300 0.163 0.000 1.095 241 M CB 0.002 32.706 32.600 0.174 0.000 1.365 241 M HN 0.386 nan 8.290 nan 0.000 0.406 242 Y N -0.478 119.811 120.300 -0.018 0.000 2.544 242 Y HA 0.529 5.080 4.550 0.001 0.000 0.342 242 Y C -1.412 174.426 175.900 -0.104 0.000 1.062 242 Y CA -1.306 56.757 58.100 -0.062 0.000 1.023 242 Y CB 1.595 40.002 38.460 -0.089 0.000 1.308 242 Y HN 0.001 nan 8.280 nan 0.000 0.457 243 M N 6.266 125.679 119.600 -0.312 0.000 2.213 243 M HA 0.657 5.137 4.480 0.001 0.000 0.286 243 M C -1.291 174.854 176.300 -0.258 0.000 1.008 243 M CA -0.888 54.280 55.300 -0.220 0.000 0.937 243 M CB 1.812 34.321 32.600 -0.152 0.000 1.600 243 M HN 0.399 nan 8.290 nan 0.000 0.450 244 V N 0.000 119.802 119.914 -0.186 0.000 2.409 244 V HA 0.000 4.121 4.120 0.001 0.000 0.244 244 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 244 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556