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 1lk5_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNVEEMKKIA AKEALKFIED DMVIGLGTGS TTAYFIKLLG EKLKRGEISD DATA SEQUENCE IVGVPTSYQA KLLAIEHDIP IASLDQVDAI DVAVDGADEV DPNLNLIKGR DATA SEQUENCE GAALTMEKII EYRAGTFIVL VDERKLVDYL CQKMPVPIEV IPQAWKAIIE DATA SEQUENCE ELSIFNAKAE LRMGVNKDGP VITDNGNFII DAKFPRIDDP LDMEIELNTI DATA SEQUENCE PGVIENGIFA DIADIVIVGT REGVKKLER 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 N N 0.408 119.099 118.700 -0.015 0.000 2.347 2 N HA 0.374 5.114 4.740 -0.000 0.000 0.253 2 N C 0.394 175.895 175.510 -0.014 0.000 1.274 2 N CA -0.741 52.303 53.050 -0.011 0.000 0.941 2 N CB 0.378 38.862 38.487 -0.005 0.000 1.200 2 N HN 0.389 nan 8.380 nan 0.000 0.514 3 V N -0.303 119.608 119.914 -0.004 0.000 2.343 3 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 3 V C 2.167 178.261 176.094 -0.001 0.000 1.051 3 V CA 1.746 64.047 62.300 0.001 0.000 1.036 3 V CB -0.835 30.996 31.823 0.014 0.000 0.654 3 V HN 0.636 nan 8.190 nan 0.000 0.451 4 E N 0.096 120.299 120.200 0.005 0.000 2.110 4 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 4 E C 2.209 178.728 176.600 -0.135 0.000 0.988 4 E CA 1.183 57.576 56.400 -0.012 0.000 0.804 4 E CB -0.217 29.507 29.700 0.039 0.000 0.745 4 E HN 0.705 nan 8.360 nan 0.000 0.458 5 E N 0.051 120.194 120.200 -0.094 0.000 2.106 5 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 5 E C 2.164 178.700 176.600 -0.107 0.000 0.984 5 E CA 0.763 57.096 56.400 -0.112 0.000 0.806 5 E CB -0.110 29.551 29.700 -0.066 0.000 0.750 5 E HN 0.244 nan 8.360 nan 0.000 0.458 6 M N 0.636 120.193 119.600 -0.071 0.000 2.117 6 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 6 M C 2.135 178.400 176.300 -0.060 0.000 1.065 6 M CA 1.478 56.747 55.300 -0.052 0.000 1.114 6 M CB -0.189 32.393 32.600 -0.030 0.000 1.361 6 M HN -0.041 nan 8.290 nan 0.000 0.408 7 K N 0.474 120.834 120.400 -0.067 0.000 2.026 7 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 7 K C 1.966 178.490 176.600 -0.127 0.000 1.048 7 K CA 1.421 57.687 56.287 -0.036 0.000 0.929 7 K CB -0.166 32.382 32.500 0.081 0.000 0.713 7 K HN 0.274 nan 8.250 nan 0.000 0.439 8 K N 0.766 120.949 120.400 -0.361 0.000 2.103 8 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 8 K C 2.123 178.643 176.600 -0.134 0.000 1.048 8 K CA 1.128 57.184 56.287 -0.385 0.000 0.930 8 K CB -0.117 32.091 32.500 -0.488 0.000 0.716 8 K HN 0.176 nan 8.250 nan 0.000 0.444 9 I N 0.327 120.840 120.570 -0.095 0.000 2.439 9 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 9 I C 2.079 178.197 176.117 0.002 0.000 1.139 9 I CA 0.644 61.921 61.300 -0.038 0.000 1.438 9 I CB -0.000 37.978 38.000 -0.036 0.000 1.085 9 I HN 0.109 nan 8.210 nan 0.000 0.427 10 A N 0.709 123.530 122.820 0.002 0.000 1.898 10 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 10 A C 2.476 180.103 177.584 0.071 0.000 1.181 10 A CA 1.579 53.631 52.037 0.025 0.000 0.620 10 A CB -0.920 18.083 19.000 0.004 0.000 0.819 10 A HN 0.509 nan 8.150 nan 0.000 0.442 11 A N -0.227 122.652 122.820 0.099 0.000 1.908 11 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 11 A C 2.139 179.862 177.584 0.232 0.000 1.181 11 A CA 2.094 54.260 52.037 0.214 0.000 0.627 11 A CB -0.478 18.672 19.000 0.251 0.000 0.818 11 A HN 0.538 nan 8.150 nan 0.000 0.445 12 K N -0.684 119.789 120.400 0.123 0.000 2.057 12 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 12 K C 2.040 178.715 176.600 0.124 0.000 1.049 12 K CA 1.675 58.020 56.287 0.097 0.000 0.931 12 K CB -0.096 32.425 32.500 0.036 0.000 0.714 12 K HN 0.424 nan 8.250 nan 0.000 0.440 13 E N 0.339 120.614 120.200 0.124 0.000 2.110 13 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 13 E C 1.580 178.348 176.600 0.280 0.000 0.988 13 E CA 1.361 57.851 56.400 0.150 0.000 0.804 13 E CB -0.164 29.615 29.700 0.132 0.000 0.745 13 E HN 0.385 nan 8.360 nan 0.000 0.458 14 A N 0.708 123.706 122.820 0.298 0.000 1.883 14 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 14 A C 2.298 180.199 177.584 0.530 0.000 1.186 14 A CA 1.408 53.668 52.037 0.371 0.000 0.624 14 A CB -0.898 18.169 19.000 0.111 0.000 0.822 14 A HN 0.381 nan 8.150 nan 0.000 0.444 15 L N -0.598 120.914 121.223 0.481 0.000 2.103 15 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 15 L C 2.544 179.540 176.870 0.210 0.000 1.080 15 L CA 2.104 57.138 54.840 0.322 0.000 0.764 15 L CB -0.409 41.719 42.059 0.115 0.000 0.890 15 L HN 0.463 nan 8.230 nan 0.000 0.435 16 K N -0.755 119.724 120.400 0.132 0.000 2.152 16 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 16 K C 1.719 178.249 176.600 -0.116 0.000 1.048 16 K CA 1.399 57.653 56.287 -0.056 0.000 0.933 16 K CB -0.225 32.150 32.500 -0.209 0.000 0.721 16 K HN 0.222 nan 8.250 nan 0.000 0.447 17 F N 0.856 120.852 119.950 0.077 0.000 2.748 17 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 17 F C 0.761 176.609 175.800 0.080 0.000 1.154 17 F CA 0.077 58.115 58.000 0.063 0.000 1.446 17 F CB 0.121 39.150 39.000 0.048 0.000 1.112 17 F HN -0.134 nan 8.300 nan 0.000 0.584 18 I N 1.306 122.028 120.570 0.253 0.000 2.365 18 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 18 I C 0.157 176.338 176.117 0.108 0.000 1.004 18 I CA -0.646 60.770 61.300 0.194 0.000 1.311 18 I CB 0.367 38.498 38.000 0.219 0.000 1.401 18 I HN 0.156 nan 8.210 nan 0.000 0.491 19 E N 3.623 123.877 120.200 0.090 0.000 2.339 19 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 19 E C -1.027 175.601 176.600 0.046 0.000 0.934 19 E CA -0.980 55.453 56.400 0.055 0.000 0.802 19 E CB 1.425 31.155 29.700 0.050 0.000 1.275 19 E HN 0.402 nan 8.360 nan 0.000 0.427 20 D N 1.456 121.875 120.400 0.031 0.000 2.419 20 D HA -0.032 4.608 4.640 -0.000 0.000 0.236 20 D C -0.020 176.297 176.300 0.030 0.000 1.165 20 D CA 0.872 54.888 54.000 0.026 0.000 0.882 20 D CB 0.272 41.083 40.800 0.018 0.000 1.201 20 D HN 0.438 nan 8.370 nan 0.000 0.443 21 D N -0.331 120.086 120.400 0.028 0.000 3.079 21 D HA -0.209 4.431 4.640 -0.000 0.000 0.214 21 D C 0.285 176.606 176.300 0.034 0.000 1.145 21 D CA 0.746 54.763 54.000 0.027 0.000 0.958 21 D CB -1.006 39.808 40.800 0.023 0.000 1.117 21 D HN 0.441 nan 8.370 nan 0.000 0.416 22 M N 0.327 119.953 119.600 0.044 0.000 2.255 22 M HA 0.264 4.743 4.480 -0.000 0.000 0.336 22 M C 0.461 176.792 176.300 0.053 0.000 1.135 22 M CA -0.169 55.163 55.300 0.053 0.000 1.145 22 M CB 1.691 34.335 32.600 0.073 0.000 1.473 22 M HN -0.291 nan 8.290 nan 0.000 0.462 23 V N 4.532 124.477 119.914 0.051 0.000 2.370 23 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 23 V C -0.264 175.867 176.094 0.062 0.000 1.023 23 V CA -0.444 61.886 62.300 0.049 0.000 0.857 23 V CB 1.171 33.015 31.823 0.036 0.000 0.985 23 V HN 0.620 nan 8.190 nan 0.000 0.443 24 I N 3.913 124.530 120.570 0.077 0.000 2.406 24 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 24 I C 0.884 177.052 176.117 0.086 0.000 0.999 24 I CA -0.541 60.819 61.300 0.101 0.000 1.124 24 I CB 1.841 39.941 38.000 0.167 0.000 1.289 24 I HN 0.672 nan 8.210 nan 0.000 0.441 25 G N 7.000 115.836 108.800 0.060 0.000 2.361 25 G HA2 0.460 4.420 3.960 -0.000 0.000 0.260 25 G HA3 0.460 4.420 3.960 -0.000 0.000 0.260 25 G C -0.383 174.555 174.900 0.063 0.000 1.261 25 G CA -0.405 44.716 45.100 0.036 0.000 0.897 25 G HN 0.502 nan 8.290 nan 0.000 0.499 26 L N 3.597 124.863 121.223 0.072 0.000 2.264 26 L HA 0.357 4.697 4.340 -0.000 0.000 0.287 26 L C 1.337 178.247 176.870 0.068 0.000 1.039 26 L CA -0.801 54.103 54.840 0.106 0.000 0.829 26 L CB 0.956 43.088 42.059 0.122 0.000 1.211 26 L HN 0.646 nan 8.230 nan 0.000 0.427 27 G N 2.352 111.187 108.800 0.058 0.000 2.716 27 G HA2 0.281 4.241 3.960 -0.000 0.000 0.251 27 G HA3 0.281 4.241 3.960 -0.000 0.000 0.251 27 G C -0.164 174.760 174.900 0.040 0.000 1.224 27 G CA -0.133 44.990 45.100 0.037 0.000 0.891 27 G HN 0.460 nan 8.290 nan 0.000 0.561 28 T N -0.497 114.070 114.554 0.021 0.000 2.888 28 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 28 T C 0.395 175.101 174.700 0.009 0.000 1.017 28 T CA 0.772 62.882 62.100 0.018 0.000 1.022 28 T CB 1.393 70.267 68.868 0.010 0.000 1.013 28 T HN 1.884 nan 8.240 nan 0.000 0.465 29 G N 1.178 109.983 108.800 0.008 0.000 2.479 29 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 29 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 29 G C 0.809 175.701 174.900 -0.013 0.000 1.295 29 G CA 0.089 45.188 45.100 -0.001 0.000 0.922 29 G HN 0.996 nan 8.290 nan 0.000 0.582 30 S N -1.244 114.444 115.700 -0.021 0.000 2.368 30 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 30 S C 2.256 176.839 174.600 -0.029 0.000 1.030 30 S CA 2.665 60.824 58.200 -0.069 0.000 0.999 30 S CB -0.670 62.517 63.200 -0.023 0.000 0.844 30 S HN 1.230 nan 8.310 nan 0.000 0.459 31 T N 2.223 116.832 114.554 0.091 0.000 2.674 31 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 31 T C 1.994 176.808 174.700 0.190 0.000 1.039 31 T CA 1.988 64.210 62.100 0.202 0.000 1.150 31 T CB -1.091 67.842 68.868 0.108 0.000 0.864 31 T HN 0.557 nan 8.240 nan 0.000 0.427 32 T N 1.871 116.485 114.554 0.100 0.000 2.915 32 T HA 0.077 4.427 4.350 -0.000 0.000 0.269 32 T C 2.367 177.165 174.700 0.163 0.000 1.071 32 T CA 0.865 63.042 62.100 0.130 0.000 1.132 32 T CB -0.473 68.435 68.868 0.066 0.000 0.878 32 T HN 0.421 nan 8.240 nan 0.000 0.479 33 A N 0.557 123.398 122.820 0.035 0.000 1.940 33 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 33 A C 1.950 179.494 177.584 -0.065 0.000 1.176 33 A CA 1.399 53.406 52.037 -0.050 0.000 0.631 33 A CB -1.023 17.871 19.000 -0.177 0.000 0.814 33 A HN 0.623 nan 8.150 nan 0.000 0.446 34 Y N -1.830 118.516 120.300 0.077 0.000 2.181 34 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 34 Y C 2.204 178.136 175.900 0.054 0.000 1.146 34 Y CA 1.586 59.716 58.100 0.050 0.000 1.164 34 Y CB -0.498 37.996 38.460 0.057 0.000 0.982 34 Y HN 0.448 nan 8.280 nan 0.000 0.515 35 F N 0.560 120.587 119.950 0.128 0.000 2.095 35 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 35 F C 2.026 177.832 175.800 0.009 0.000 1.104 35 F CA 1.509 59.547 58.000 0.064 0.000 1.232 35 F CB -0.643 38.393 39.000 0.061 0.000 0.987 35 F HN -0.063 nan 8.300 nan 0.000 0.475 36 I N 0.108 120.691 120.570 0.022 0.000 2.208 36 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 36 I C 2.371 178.301 176.117 -0.312 0.000 1.097 36 I CA 1.494 62.722 61.300 -0.121 0.000 1.363 36 I CB -0.475 37.559 38.000 0.057 0.000 1.051 36 I HN 0.105 nan 8.210 nan 0.000 0.413 37 K N 0.978 121.176 120.400 -0.337 0.000 2.002 37 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 37 K C 1.982 178.331 176.600 -0.418 0.000 1.048 37 K CA 1.486 57.398 56.287 -0.624 0.000 0.930 37 K CB -0.317 32.012 32.500 -0.285 0.000 0.714 37 K HN 0.188 nan 8.250 nan 0.000 0.438 38 L N 0.190 121.263 121.223 -0.251 0.000 2.046 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 38 L C 2.265 178.981 176.870 -0.257 0.000 1.077 38 L CA 0.623 55.346 54.840 -0.196 0.000 0.747 38 L CB -0.472 41.511 42.059 -0.126 0.000 0.896 38 L HN 0.214 nan 8.230 nan 0.000 0.432 39 L N 0.251 121.228 121.223 -0.410 0.000 2.046 39 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 39 L C 2.349 179.087 176.870 -0.220 0.000 1.077 39 L CA 2.152 56.760 54.840 -0.387 0.000 0.747 39 L CB -1.081 40.627 42.059 -0.587 0.000 0.896 39 L HN 0.129 nan 8.230 nan 0.000 0.432 40 G N -1.266 107.401 108.800 -0.222 0.000 2.422 40 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 40 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 40 G C 1.446 176.307 174.900 -0.067 0.000 1.146 40 G CA 0.828 45.863 45.100 -0.108 0.000 0.769 40 G HN 0.544 nan 8.290 nan 0.000 0.547 41 E N -0.082 120.056 120.200 -0.104 0.000 2.072 41 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 41 E C 2.335 178.908 176.600 -0.045 0.000 0.982 41 E CA 0.839 57.209 56.400 -0.051 0.000 0.803 41 E CB -0.045 29.621 29.700 -0.057 0.000 0.755 41 E HN 0.412 nan 8.360 nan 0.000 0.453 42 K N 0.756 121.115 120.400 -0.068 0.000 2.057 42 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 42 K C 2.143 178.722 176.600 -0.036 0.000 1.049 42 K CA 0.721 56.977 56.287 -0.052 0.000 0.931 42 K CB -0.048 32.412 32.500 -0.067 0.000 0.714 42 K HN 0.005 nan 8.250 nan 0.000 0.440 43 L N 1.997 123.195 121.223 -0.041 0.000 2.083 43 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 43 L C 2.235 179.100 176.870 -0.009 0.000 1.083 43 L CA 1.829 56.656 54.840 -0.022 0.000 0.752 43 L CB -0.499 41.548 42.059 -0.021 0.000 0.899 43 L HN 0.154 nan 8.230 nan 0.000 0.433 44 K N -0.560 119.837 120.400 -0.006 0.000 2.097 44 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 44 K C 1.970 178.571 176.600 0.000 0.000 1.050 44 K CA 1.109 57.398 56.287 0.003 0.000 0.938 44 K CB -0.071 32.436 32.500 0.013 0.000 0.718 44 K HN 0.302 nan 8.250 nan 0.000 0.442 45 R N -0.515 119.982 120.500 -0.005 0.000 2.339 45 R HA 0.010 4.350 4.340 -0.000 0.000 0.199 45 R C 1.025 177.322 176.300 -0.005 0.000 1.018 45 R CA 0.593 56.690 56.100 -0.005 0.000 1.036 45 R CB 0.026 30.321 30.300 -0.009 0.000 0.899 45 R HN 0.553 nan 8.270 nan 0.000 0.473 46 G N 1.165 109.963 108.800 -0.005 0.000 2.162 46 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 46 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 46 G C 0.702 175.599 174.900 -0.005 0.000 0.976 46 G CA 0.364 45.462 45.100 -0.003 0.000 0.655 46 G HN 0.323 nan 8.290 nan 0.000 0.533 47 E N -0.740 119.455 120.200 -0.009 0.000 2.418 47 E HA 0.206 4.556 4.350 -0.000 0.000 0.197 47 E C 1.180 177.775 176.600 -0.008 0.000 1.026 47 E CA 0.837 57.231 56.400 -0.010 0.000 0.862 47 E CB 0.486 30.178 29.700 -0.014 0.000 0.799 47 E HN 0.752 nan 8.360 nan 0.000 0.518 48 I N -0.385 120.180 120.570 -0.007 0.000 2.918 48 I HA 0.130 4.300 4.170 -0.000 0.000 0.301 48 I C -1.287 174.831 176.117 0.001 0.000 1.312 48 I CA -0.451 60.848 61.300 -0.002 0.000 1.007 48 I CB 1.874 39.871 38.000 -0.005 0.000 1.281 48 I HN -0.105 nan 8.210 nan 0.000 0.440 49 S N 2.646 118.350 115.700 0.007 0.000 2.638 49 S HA 0.535 5.004 4.470 -0.000 0.000 0.274 49 S C -1.092 173.516 174.600 0.014 0.000 1.157 49 S CA -0.566 57.639 58.200 0.008 0.000 0.826 49 S CB 1.991 65.195 63.200 0.007 0.000 1.139 49 S HN 0.746 nan 8.310 nan 0.000 0.474 50 D N 0.204 120.612 120.400 0.014 0.000 2.699 50 D HA -0.100 4.540 4.640 -0.000 0.000 0.239 50 D C -0.700 175.613 176.300 0.023 0.000 1.136 50 D CA 0.807 54.817 54.000 0.017 0.000 0.668 50 D CB -1.129 39.681 40.800 0.017 0.000 1.060 50 D HN 0.516 nan 8.370 nan 0.000 0.429 51 I N 0.477 121.061 120.570 0.023 0.000 2.437 51 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 51 I C 0.729 176.866 176.117 0.033 0.000 0.984 51 I CA -0.706 60.613 61.300 0.031 0.000 1.214 51 I CB 1.925 39.942 38.000 0.029 0.000 1.365 51 I HN -0.261 nan 8.210 nan 0.000 0.469 52 V N 4.331 124.269 119.914 0.040 0.000 2.638 52 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 52 V C 0.335 176.459 176.094 0.051 0.000 1.052 52 V CA -0.662 61.662 62.300 0.040 0.000 0.885 52 V CB 1.984 33.828 31.823 0.034 0.000 0.999 52 V HN 0.921 nan 8.190 nan 0.000 0.424 53 G N 2.554 111.386 108.800 0.053 0.000 2.389 53 G HA2 0.606 4.566 3.960 -0.000 0.000 0.328 53 G HA3 0.606 4.566 3.960 -0.000 0.000 0.328 53 G C -1.092 173.839 174.900 0.052 0.000 1.133 53 G CA -0.497 44.642 45.100 0.065 0.000 0.891 53 G HN 0.566 nan 8.290 nan 0.000 0.485 54 V N 3.983 123.926 119.914 0.049 0.000 2.325 54 V HA 0.309 4.429 4.120 -0.000 0.000 0.280 54 V C -2.139 173.973 176.094 0.029 0.000 1.016 54 V CA -1.539 60.780 62.300 0.032 0.000 0.818 54 V CB 1.624 33.460 31.823 0.021 0.000 1.019 54 V HN 0.606 nan 8.190 nan 0.000 0.434 55 P HA 0.212 nan 4.420 nan 0.000 0.275 55 P C 0.874 178.170 177.300 -0.007 0.000 1.227 55 P CA -0.083 63.031 63.100 0.023 0.000 0.781 55 P CB 0.769 32.486 31.700 0.028 0.000 0.906 56 T N -1.978 112.573 114.554 -0.006 0.000 3.107 56 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 56 T C 0.492 175.160 174.700 -0.053 0.000 1.096 56 T CA 0.079 62.163 62.100 -0.025 0.000 1.012 56 T CB -0.537 68.325 68.868 -0.010 0.000 0.977 56 T HN 0.586 nan 8.240 nan 0.000 0.527 57 S N -1.277 114.386 115.700 -0.062 0.000 2.615 57 S HA 0.417 4.887 4.470 -0.000 0.000 0.268 57 S C -0.058 174.504 174.600 -0.064 0.000 1.146 57 S CA -1.056 57.081 58.200 -0.106 0.000 0.818 57 S CB 0.083 63.267 63.200 -0.028 0.000 1.111 57 S HN 0.029 nan 8.310 nan 0.000 0.465 58 Y N 0.775 121.086 120.300 0.018 0.000 2.224 58 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 58 Y C 3.032 178.941 175.900 0.015 0.000 1.146 58 Y CA 1.667 59.776 58.100 0.015 0.000 1.182 58 Y CB -0.100 38.367 38.460 0.011 0.000 0.983 58 Y HN 0.753 nan 8.280 nan 0.000 0.524 59 Q N 1.090 120.989 119.800 0.165 0.000 2.030 59 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 59 Q C 2.413 178.460 176.000 0.078 0.000 0.986 59 Q CA 1.879 57.740 55.803 0.097 0.000 0.843 59 Q CB -0.395 28.383 28.738 0.066 0.000 0.904 59 Q HN 0.491 nan 8.270 nan 0.000 0.420 60 A N 1.262 124.123 122.820 0.068 0.000 1.902 60 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 60 A C 2.163 179.793 177.584 0.076 0.000 1.181 60 A CA 1.866 53.944 52.037 0.068 0.000 0.623 60 A CB -0.584 18.450 19.000 0.056 0.000 0.818 60 A HN 0.475 nan 8.150 nan 0.000 0.443 61 K N -0.171 120.276 120.400 0.080 0.000 2.026 61 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 61 K C 1.882 178.530 176.600 0.079 0.000 1.048 61 K CA 1.526 57.863 56.287 0.083 0.000 0.929 61 K CB -0.356 32.207 32.500 0.105 0.000 0.713 61 K HN 0.465 nan 8.250 nan 0.000 0.439 62 L N 0.806 122.080 121.223 0.084 0.000 2.083 62 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 62 L C 2.537 179.429 176.870 0.037 0.000 1.083 62 L CA 0.527 55.398 54.840 0.052 0.000 0.752 62 L CB -0.499 41.586 42.059 0.043 0.000 0.899 62 L HN 0.268 nan 8.230 nan 0.000 0.433 63 L N 0.251 121.509 121.223 0.059 0.000 2.056 63 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 63 L C 2.655 179.602 176.870 0.128 0.000 1.078 63 L CA 1.914 56.805 54.840 0.085 0.000 0.749 63 L CB -0.684 41.441 42.059 0.111 0.000 0.901 63 L HN 0.136 nan 8.230 nan 0.000 0.433 64 A N -0.338 122.546 122.820 0.108 0.000 1.902 64 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 64 A C 2.274 179.905 177.584 0.079 0.000 1.181 64 A CA 2.043 54.144 52.037 0.107 0.000 0.623 64 A CB -0.853 18.197 19.000 0.083 0.000 0.818 64 A HN 0.474 nan 8.150 nan 0.000 0.443 65 I N -0.317 120.282 120.570 0.047 0.000 2.208 65 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 65 I C 2.423 178.532 176.117 -0.013 0.000 1.097 65 I CA 1.719 63.032 61.300 0.021 0.000 1.363 65 I CB -0.411 37.599 38.000 0.016 0.000 1.051 65 I HN 0.427 nan 8.210 nan 0.000 0.413 66 E N -0.419 119.747 120.200 -0.057 0.000 2.204 66 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 66 E C 1.241 177.679 176.600 -0.269 0.000 0.990 66 E CA 0.786 57.082 56.400 -0.173 0.000 0.821 66 E CB -0.000 29.553 29.700 -0.246 0.000 0.750 66 E HN 0.564 nan 8.360 nan 0.000 0.477 67 H N 0.243 119.312 119.070 -0.003 0.000 2.505 67 H HA 0.060 4.616 4.556 -0.000 0.000 0.286 67 H C -0.351 174.972 175.328 -0.008 0.000 1.072 67 H CA 0.115 56.158 56.048 -0.009 0.000 1.141 67 H CB 0.366 30.119 29.762 -0.016 0.000 1.550 67 H HN 0.096 nan 8.280 nan 0.000 0.547 68 D N 0.639 121.078 120.400 0.066 0.000 2.751 68 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 68 D C 0.082 176.410 176.300 0.047 0.000 1.149 68 D CA 0.566 54.592 54.000 0.043 0.000 0.682 68 D CB -1.680 39.139 40.800 0.032 0.000 1.068 68 D HN 0.465 nan 8.370 nan 0.000 0.429 69 I N 0.830 121.434 120.570 0.058 0.000 2.325 69 I HA 0.194 4.363 4.170 -0.000 0.000 0.291 69 I C -1.832 174.308 176.117 0.039 0.000 1.019 69 I CA -1.782 59.544 61.300 0.043 0.000 1.302 69 I CB 0.915 38.942 38.000 0.046 0.000 1.401 69 I HN -0.314 nan 8.210 nan 0.000 0.485 70 P HA 0.202 nan 4.420 nan 0.000 0.268 70 P C -0.783 176.538 177.300 0.035 0.000 1.205 70 P CA 0.065 63.183 63.100 0.030 0.000 0.771 70 P CB 0.439 32.154 31.700 0.025 0.000 0.858 71 I N -1.204 119.386 120.570 0.034 0.000 3.074 71 I HA 0.950 5.120 4.170 -0.000 0.000 0.310 71 I C -1.139 174.996 176.117 0.031 0.000 1.153 71 I CA -1.413 59.909 61.300 0.036 0.000 0.993 71 I CB 2.511 40.536 38.000 0.042 0.000 1.237 71 I HN 0.337 nan 8.210 nan 0.000 0.443 72 A N 1.825 124.663 122.820 0.030 0.000 2.606 72 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 72 A C -0.773 176.823 177.584 0.020 0.000 1.082 72 A CA -0.624 51.427 52.037 0.024 0.000 0.685 72 A CB 1.438 20.451 19.000 0.022 0.000 1.284 72 A HN 0.813 nan 8.150 nan 0.000 0.408 73 S N 0.221 115.930 115.700 0.016 0.000 2.632 73 S HA 0.376 4.846 4.470 -0.000 0.000 0.267 73 S C 1.150 175.755 174.600 0.008 0.000 1.276 73 S CA -0.332 57.873 58.200 0.009 0.000 0.998 73 S CB 0.921 64.125 63.200 0.008 0.000 0.953 73 S HN 1.170 nan 8.310 nan 0.000 0.547 74 L N 1.545 122.769 121.223 0.002 0.000 2.079 74 L HA -0.140 4.199 4.340 -0.000 0.000 0.210 74 L C 1.739 178.613 176.870 0.006 0.000 1.081 74 L CA 2.085 56.927 54.840 0.003 0.000 0.752 74 L CB -0.914 41.144 42.059 -0.001 0.000 0.896 74 L HN 0.864 nan 8.230 nan 0.000 0.433 75 D N -1.888 118.515 120.400 0.004 0.000 2.371 75 D HA -0.185 4.455 4.640 -0.000 0.000 0.221 75 D C 1.673 177.978 176.300 0.008 0.000 0.986 75 D CA 0.819 54.822 54.000 0.006 0.000 0.899 75 D CB -0.363 40.440 40.800 0.004 0.000 0.902 75 D HN 0.560 nan 8.370 nan 0.000 0.530 76 Q N -0.041 119.765 119.800 0.009 0.000 2.402 76 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 76 Q C 0.825 176.832 176.000 0.012 0.000 0.919 76 Q CA 0.287 56.096 55.803 0.011 0.000 0.923 76 Q CB 1.033 29.778 28.738 0.013 0.000 1.048 76 Q HN 0.399 nan 8.270 nan 0.000 0.515 77 V N -1.302 118.619 119.914 0.012 0.000 2.994 77 V HA 0.267 4.387 4.120 -0.000 0.000 0.318 77 V C -0.043 176.057 176.094 0.011 0.000 1.085 77 V CA -0.622 61.685 62.300 0.013 0.000 0.998 77 V CB 1.722 33.554 31.823 0.015 0.000 1.063 77 V HN 0.128 nan 8.190 nan 0.000 0.447 78 D N 0.907 121.313 120.400 0.011 0.000 2.367 78 D HA 0.539 5.179 4.640 -0.000 0.000 0.207 78 D C 0.410 176.715 176.300 0.008 0.000 1.034 78 D CA 0.879 54.884 54.000 0.009 0.000 0.861 78 D CB 0.552 41.357 40.800 0.008 0.000 0.943 78 D HN 1.226 nan 8.370 nan 0.000 0.515 79 A N -0.100 122.725 122.820 0.009 0.000 2.599 79 A HA 0.522 4.842 4.320 -0.000 0.000 0.294 79 A C -1.777 175.814 177.584 0.011 0.000 1.055 79 A CA -0.854 51.187 52.037 0.007 0.000 0.683 79 A CB 0.975 19.979 19.000 0.006 0.000 1.278 79 A HN 0.063 nan 8.150 nan 0.000 0.412 80 I N 2.600 123.174 120.570 0.006 0.000 2.328 80 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 80 I C 0.040 176.166 176.117 0.015 0.000 1.012 80 I CA -0.167 61.140 61.300 0.011 0.000 1.195 80 I CB 1.019 39.018 38.000 -0.002 0.000 1.350 80 I HN 0.752 nan 8.210 nan 0.000 0.464 81 D N 4.813 125.231 120.400 0.030 0.000 2.103 81 D HA 0.003 4.643 4.640 -0.000 0.000 0.199 81 D C 0.490 176.816 176.300 0.044 0.000 0.978 81 D CA 1.510 55.532 54.000 0.037 0.000 0.829 81 D CB 0.745 41.574 40.800 0.048 0.000 0.981 81 D HN 0.210 nan 8.370 nan 0.000 0.464 82 V N 0.129 120.075 119.914 0.054 0.000 2.760 82 V HA 0.627 4.747 4.120 -0.000 0.000 0.309 82 V C -0.762 175.364 176.094 0.053 0.000 1.077 82 V CA -1.057 61.277 62.300 0.058 0.000 0.910 82 V CB 2.087 33.957 31.823 0.078 0.000 1.008 82 V HN 0.133 nan 8.190 nan 0.000 0.424 83 A N 3.694 126.552 122.820 0.063 0.000 2.331 83 A HA 0.924 5.244 4.320 -0.000 0.000 0.320 83 A C -1.046 176.608 177.584 0.116 0.000 1.138 83 A CA -0.582 51.489 52.037 0.056 0.000 0.790 83 A CB 1.704 20.676 19.000 -0.047 0.000 1.206 83 A HN 0.751 nan 8.150 nan 0.000 0.470 84 V N 2.506 122.417 119.914 -0.004 0.000 2.540 84 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 84 V C -0.738 175.333 176.094 -0.037 0.000 1.035 84 V CA -0.400 61.805 62.300 -0.158 0.000 0.873 84 V CB 1.683 33.097 31.823 -0.682 0.000 0.992 84 V HN 1.019 nan 8.190 nan 0.000 0.428 85 D N 1.650 122.066 120.400 0.026 0.000 2.671 85 D HA 0.591 5.231 4.640 -0.000 0.000 0.273 85 D C 0.021 176.305 176.300 -0.027 0.000 1.264 85 D CA 0.124 54.156 54.000 0.054 0.000 0.788 85 D CB 2.463 43.378 40.800 0.191 0.000 1.324 85 D HN 0.692 nan 8.370 nan 0.000 0.424 86 G N -0.692 108.087 108.800 -0.036 0.000 2.568 86 G HA2 0.794 4.754 3.960 -0.000 0.000 0.293 86 G HA3 0.794 4.754 3.960 -0.000 0.000 0.293 86 G C -1.035 173.802 174.900 -0.105 0.000 1.347 86 G CA 0.062 45.121 45.100 -0.068 0.000 1.039 86 G HN 0.652 nan 8.290 nan 0.000 0.523 87 A N -1.608 121.149 122.820 -0.105 0.000 2.612 87 A HA 0.606 4.925 4.320 -0.000 0.000 0.293 87 A C -0.177 177.357 177.584 -0.084 0.000 1.075 87 A CA -0.389 51.572 52.037 -0.126 0.000 0.680 87 A CB 1.200 20.111 19.000 -0.149 0.000 1.279 87 A HN 0.380 nan 8.150 nan 0.000 0.411 88 D N 0.294 120.648 120.400 -0.076 0.000 2.301 88 D HA 0.143 4.783 4.640 -0.000 0.000 0.206 88 D C -0.008 176.265 176.300 -0.045 0.000 0.979 88 D CA 1.236 55.208 54.000 -0.046 0.000 0.874 88 D CB 0.595 41.378 40.800 -0.028 0.000 0.968 88 D HN 0.646 nan 8.370 nan 0.000 0.510 89 E N -0.250 119.919 120.200 -0.052 0.000 2.372 89 E HA 0.449 4.799 4.350 -0.000 0.000 0.279 89 E C -1.440 175.126 176.600 -0.058 0.000 0.946 89 E CA -0.579 55.789 56.400 -0.053 0.000 0.769 89 E CB 3.477 33.152 29.700 -0.042 0.000 1.230 89 E HN -0.290 nan 8.360 nan 0.000 0.442 90 V N 2.669 122.546 119.914 -0.062 0.000 2.482 90 V HA 0.188 4.308 4.120 -0.000 0.000 0.295 90 V C -0.463 175.601 176.094 -0.049 0.000 1.026 90 V CA -0.911 61.352 62.300 -0.060 0.000 0.856 90 V CB 1.632 33.408 31.823 -0.078 0.000 1.001 90 V HN 0.737 nan 8.190 nan 0.000 0.424 91 D N 5.603 125.985 120.400 -0.030 0.000 2.423 91 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 91 D C -2.020 174.272 176.300 -0.013 0.000 1.174 91 D CA -2.249 51.742 54.000 -0.015 0.000 1.008 91 D CB 1.190 41.998 40.800 0.013 0.000 1.101 91 D HN 0.205 nan 8.370 nan 0.000 0.516 92 P HA -0.048 nan 4.420 nan 0.000 0.222 92 P C 0.407 177.705 177.300 -0.004 0.000 1.147 92 P CA 0.880 63.979 63.100 -0.002 0.000 0.790 92 P CB 0.106 31.813 31.700 0.012 0.000 0.780 93 N N -0.618 118.082 118.700 0.001 0.000 2.268 93 N HA 0.155 4.895 4.740 -0.000 0.000 0.204 93 N C 0.399 175.904 175.510 -0.008 0.000 1.124 93 N CA 0.066 53.115 53.050 -0.001 0.000 0.838 93 N CB 0.020 38.511 38.487 0.006 0.000 0.994 93 N HN 0.084 nan 8.380 nan 0.000 0.489 94 L N -0.435 120.776 121.223 -0.019 0.000 4.089 94 L HA -0.231 4.109 4.340 -0.000 0.000 0.408 94 L C -0.604 176.258 176.870 -0.014 0.000 1.184 94 L CA 0.297 55.115 54.840 -0.036 0.000 0.947 94 L CB -2.016 40.011 42.059 -0.054 0.000 2.066 94 L HN 0.184 nan 8.230 nan 0.000 0.851 95 N N 1.318 120.023 118.700 0.007 0.000 2.524 95 N HA 0.745 5.485 4.740 -0.000 0.000 0.283 95 N C -0.102 175.427 175.510 0.032 0.000 1.142 95 N CA -0.184 52.889 53.050 0.038 0.000 0.984 95 N CB 1.661 40.171 38.487 0.037 0.000 1.155 95 N HN 0.218 nan 8.380 nan 0.000 0.467 96 L N 0.790 122.059 121.223 0.076 0.000 2.301 96 L HA 0.649 4.988 4.340 -0.000 0.000 0.264 96 L C -0.081 176.835 176.870 0.077 0.000 1.016 96 L CA -0.920 53.942 54.840 0.037 0.000 0.821 96 L CB 1.688 43.737 42.059 -0.017 0.000 1.346 96 L HN 0.245 nan 8.230 nan 0.000 0.429 97 I N 1.146 121.728 120.570 0.021 0.000 2.433 97 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 97 I C -0.454 175.639 176.117 -0.040 0.000 1.001 97 I CA -0.438 60.891 61.300 0.047 0.000 1.119 97 I CB 1.938 39.967 38.000 0.047 0.000 1.289 97 I HN 0.591 nan 8.210 nan 0.000 0.438 98 K N 2.835 123.206 120.400 -0.047 0.000 2.433 98 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 98 K C 0.248 176.850 176.600 0.003 0.000 1.015 98 K CA -0.543 55.650 56.287 -0.156 0.000 0.860 98 K CB 2.162 34.312 32.500 -0.584 0.000 1.359 98 K HN 0.772 nan 8.250 nan 0.000 0.452 99 G N 0.605 109.401 108.800 -0.006 0.000 2.205 99 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.180 99 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.180 99 G C 0.765 175.685 174.900 0.034 0.000 1.004 99 G CA 0.294 45.422 45.100 0.046 0.000 0.670 99 G HN 0.593 nan 8.290 nan 0.000 0.496 100 R N 0.727 121.236 120.500 0.015 0.000 2.117 100 R HA -0.031 4.309 4.340 -0.000 0.000 0.243 100 R C 2.453 178.761 176.300 0.014 0.000 1.143 100 R CA 2.320 58.428 56.100 0.013 0.000 0.968 100 R CB -0.617 29.685 30.300 0.004 0.000 0.863 100 R HN 0.457 nan 8.270 nan 0.000 0.444 101 G N -1.371 107.436 108.800 0.011 0.000 2.920 101 G HA2 0.168 4.128 3.960 -0.000 0.000 0.208 101 G HA3 0.168 4.128 3.960 -0.000 0.000 0.208 101 G C 0.747 175.663 174.900 0.026 0.000 1.159 101 G CA 0.405 45.515 45.100 0.015 0.000 0.784 101 G HN 0.523 nan 8.290 nan 0.000 0.535 102 A N -1.622 121.218 122.820 0.033 0.000 3.172 102 A HA -0.050 4.270 4.320 -0.000 0.000 0.263 102 A C 1.653 179.263 177.584 0.043 0.000 1.215 102 A CA 1.458 53.521 52.037 0.043 0.000 1.065 102 A CB -1.654 17.372 19.000 0.044 0.000 1.148 102 A HN 1.595 nan 8.150 nan 0.000 0.904 103 A N -0.230 122.611 122.820 0.035 0.000 2.507 103 A HA 0.547 4.867 4.320 -0.000 0.000 0.270 103 A C 1.511 179.127 177.584 0.053 0.000 1.318 103 A CA 0.633 52.685 52.037 0.025 0.000 0.924 103 A CB -0.852 18.152 19.000 0.007 0.000 1.061 103 A HN 1.724 nan 8.150 nan 0.000 0.516 104 L N -3.071 118.209 121.223 0.094 0.000 2.187 104 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 104 L C 1.931 178.906 176.870 0.175 0.000 1.100 104 L CA 2.180 57.138 54.840 0.197 0.000 0.765 104 L CB -1.389 40.815 42.059 0.241 0.000 0.904 104 L HN 0.116 nan 8.230 nan 0.000 0.437 105 T N 0.004 114.601 114.554 0.072 0.000 2.732 105 T HA -0.016 4.334 4.350 -0.000 0.000 0.261 105 T C 1.986 176.684 174.700 -0.002 0.000 1.040 105 T CA 1.571 63.680 62.100 0.014 0.000 1.145 105 T CB -0.135 68.730 68.868 -0.005 0.000 0.866 105 T HN 0.182 nan 8.240 nan 0.000 0.427 106 M N 1.180 120.776 119.600 -0.006 0.000 2.229 106 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 106 M C 2.070 178.370 176.300 -0.000 0.000 1.063 106 M CA 1.234 56.519 55.300 -0.025 0.000 1.114 106 M CB -0.979 31.588 32.600 -0.056 0.000 1.387 106 M HN 0.373 nan 8.290 nan 0.000 0.420 107 E N -0.107 120.123 120.200 0.050 0.000 2.031 107 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 107 E C 2.078 178.750 176.600 0.119 0.000 0.994 107 E CA 1.288 57.738 56.400 0.083 0.000 0.800 107 E CB -0.113 29.669 29.700 0.136 0.000 0.752 107 E HN 0.405 nan 8.360 nan 0.000 0.447 108 K N 0.724 121.226 120.400 0.170 0.000 2.097 108 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 108 K C 2.100 178.658 176.600 -0.070 0.000 1.050 108 K CA 0.839 57.104 56.287 -0.037 0.000 0.938 108 K CB -0.046 32.207 32.500 -0.413 0.000 0.718 108 K HN 0.059 nan 8.250 nan 0.000 0.442 109 I N 0.814 121.345 120.570 -0.065 0.000 2.163 109 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 109 I C 2.103 178.217 176.117 -0.006 0.000 1.085 109 I CA 1.379 62.647 61.300 -0.054 0.000 1.347 109 I CB -0.121 37.846 38.000 -0.054 0.000 1.044 109 I HN 0.188 nan 8.210 nan 0.000 0.408 110 I N 0.009 120.563 120.570 -0.026 0.000 2.406 110 I HA -0.196 3.974 4.170 -0.000 0.000 0.249 110 I C 2.222 178.289 176.117 -0.082 0.000 1.122 110 I CA 1.189 62.467 61.300 -0.038 0.000 1.431 110 I CB -0.189 37.785 38.000 -0.043 0.000 1.087 110 I HN 0.163 nan 8.210 nan 0.000 0.424 111 E N -0.174 119.927 120.200 -0.165 0.000 2.216 111 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 111 E C 1.876 178.359 176.600 -0.195 0.000 0.988 111 E CA 0.704 56.872 56.400 -0.387 0.000 0.834 111 E CB -0.097 29.060 29.700 -0.905 0.000 0.772 111 E HN 0.447 nan 8.360 nan 0.000 0.479 112 Y N 1.343 121.530 120.300 -0.188 0.000 2.274 112 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 112 Y C 1.521 177.373 175.900 -0.080 0.000 1.145 112 Y CA 1.448 59.476 58.100 -0.119 0.000 1.203 112 Y CB 0.215 38.605 38.460 -0.117 0.000 0.984 112 Y HN -0.208 nan 8.280 nan 0.000 0.533 113 R N 0.293 120.780 120.500 -0.023 0.000 2.334 113 R HA 0.339 4.679 4.340 -0.000 0.000 0.216 113 R C 0.250 176.506 176.300 -0.074 0.000 0.905 113 R CA 0.447 56.502 56.100 -0.077 0.000 1.064 113 R CB 0.105 30.413 30.300 0.013 0.000 1.046 113 R HN 0.205 nan 8.270 nan 0.000 0.508 114 A N -0.145 122.630 122.820 -0.075 0.000 2.363 114 A HA 0.467 4.787 4.320 -0.000 0.000 0.270 114 A C 1.472 179.043 177.584 -0.022 0.000 1.121 114 A CA -0.026 51.987 52.037 -0.039 0.000 0.800 114 A CB 0.538 19.516 19.000 -0.037 0.000 1.052 114 A HN 0.353 nan 8.150 nan 0.000 0.493 115 G N 1.241 110.038 108.800 -0.004 0.000 2.446 115 G HA2 0.097 4.057 3.960 -0.000 0.000 0.217 115 G HA3 0.097 4.057 3.960 -0.000 0.000 0.217 115 G C 0.604 175.515 174.900 0.017 0.000 1.168 115 G CA 1.588 46.690 45.100 0.002 0.000 0.771 115 G HN 0.771 nan 8.290 nan 0.000 0.551 116 T N -0.088 114.488 114.554 0.036 0.000 2.928 116 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 116 T C -1.850 172.912 174.700 0.104 0.000 1.000 116 T CA -0.536 61.590 62.100 0.043 0.000 0.989 116 T CB 2.197 71.072 68.868 0.011 0.000 1.005 116 T HN 0.027 nan 8.240 nan 0.000 0.442 117 F N 4.954 124.855 119.950 -0.081 0.000 2.361 117 F HA 0.624 5.151 4.527 -0.000 0.000 0.364 117 F C -0.915 174.800 175.800 -0.142 0.000 1.117 117 F CA -2.182 55.766 58.000 -0.086 0.000 1.071 117 F CB 0.023 39.003 39.000 -0.033 0.000 1.188 117 F HN 0.438 nan 8.300 nan 0.000 0.464 118 I N 6.999 127.492 120.570 -0.128 0.000 2.321 118 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 118 I C -0.674 175.148 176.117 -0.492 0.000 0.998 118 I CA -0.929 60.130 61.300 -0.401 0.000 1.227 118 I CB 1.543 39.295 38.000 -0.413 0.000 1.368 118 I HN 0.173 nan 8.210 nan 0.000 0.466 119 V N 7.393 126.961 119.914 -0.578 0.000 2.427 119 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 119 V C -0.161 175.764 176.094 -0.283 0.000 1.034 119 V CA -0.624 61.392 62.300 -0.473 0.000 0.893 119 V CB 1.676 33.186 31.823 -0.522 0.000 0.982 119 V HN 0.355 nan 8.190 nan 0.000 0.452 120 L N 6.504 127.607 121.223 -0.200 0.000 2.287 120 L HA 0.747 5.087 4.340 -0.000 0.000 0.287 120 L C -0.182 176.638 176.870 -0.083 0.000 1.022 120 L CA 0.078 54.844 54.840 -0.123 0.000 0.814 120 L CB 1.645 43.652 42.059 -0.086 0.000 1.217 120 L HN 0.638 nan 8.230 nan 0.000 0.420 121 V N -0.020 119.852 119.914 -0.069 0.000 3.114 121 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 121 V C -0.886 175.189 176.094 -0.032 0.000 1.168 121 V CA -1.099 61.171 62.300 -0.049 0.000 1.015 121 V CB 2.076 33.858 31.823 -0.068 0.000 1.050 121 V HN 0.740 nan 8.190 nan 0.000 0.433 122 D N -0.186 120.202 120.400 -0.020 0.000 2.388 122 D HA 0.314 4.954 4.640 -0.000 0.000 0.254 122 D C 0.961 177.245 176.300 -0.025 0.000 1.111 122 D CA -0.047 53.942 54.000 -0.018 0.000 0.993 122 D CB 1.322 42.118 40.800 -0.007 0.000 1.118 122 D HN 0.826 nan 8.370 nan 0.000 0.502 123 E N -0.305 119.881 120.200 -0.024 0.000 2.164 123 E HA -0.372 3.978 4.350 -0.000 0.000 0.206 123 E C 1.795 178.378 176.600 -0.028 0.000 1.032 123 E CA 1.569 57.954 56.400 -0.025 0.000 0.832 123 E CB 0.056 29.744 29.700 -0.020 0.000 0.742 123 E HN 0.425 nan 8.360 nan 0.000 0.460 124 R N -0.233 120.252 120.500 -0.025 0.000 2.152 124 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 124 R C 2.079 178.356 176.300 -0.037 0.000 1.117 124 R CA 1.254 57.337 56.100 -0.027 0.000 0.981 124 R CB -0.034 30.254 30.300 -0.020 0.000 0.870 124 R HN -0.039 nan 8.270 nan 0.000 0.451 125 K N 0.485 120.862 120.400 -0.039 0.000 2.288 125 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 125 K C 0.371 176.936 176.600 -0.059 0.000 1.048 125 K CA 0.481 56.739 56.287 -0.049 0.000 0.956 125 K CB 0.005 32.474 32.500 -0.052 0.000 0.746 125 K HN 0.076 nan 8.250 nan 0.000 0.461 126 L N 1.576 122.766 121.223 -0.056 0.000 2.455 126 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 126 L C 0.087 176.913 176.870 -0.073 0.000 1.174 126 L CA -0.514 54.291 54.840 -0.059 0.000 0.869 126 L CB 0.419 42.449 42.059 -0.048 0.000 1.130 126 L HN -0.108 nan 8.230 nan 0.000 0.474 127 V N -0.820 119.043 119.914 -0.086 0.000 3.102 127 V HA 0.439 4.559 4.120 -0.000 0.000 0.312 127 V C 0.046 176.072 176.094 -0.113 0.000 1.135 127 V CA -0.795 61.424 62.300 -0.136 0.000 1.022 127 V CB 2.058 33.761 31.823 -0.199 0.000 1.056 127 V HN 0.584 nan 8.190 nan 0.000 0.436 128 D N 0.323 120.628 120.400 -0.158 0.000 2.194 128 D HA 0.118 4.758 4.640 -0.000 0.000 0.204 128 D C 0.017 176.381 176.300 0.106 0.000 0.964 128 D CA 2.304 56.299 54.000 -0.008 0.000 0.846 128 D CB 0.083 40.934 40.800 0.085 0.000 0.962 128 D HN 0.818 nan 8.370 nan 0.000 0.490 129 Y N -2.254 118.048 120.300 0.002 0.000 2.592 129 Y HA 0.412 4.962 4.550 -0.000 0.000 0.334 129 Y C -0.880 175.024 175.900 0.006 0.000 1.136 129 Y CA -1.338 56.763 58.100 0.002 0.000 1.042 129 Y CB 0.526 38.989 38.460 0.004 0.000 1.325 129 Y HN -0.357 nan 8.280 nan 0.000 0.457 130 L N 2.592 123.898 121.223 0.138 0.000 2.490 130 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 130 L C 0.283 177.241 176.870 0.146 0.000 1.201 130 L CA 0.234 55.118 54.840 0.074 0.000 0.869 130 L CB 0.465 42.558 42.059 0.057 0.000 1.123 130 L HN 1.143 nan 8.230 nan 0.000 0.484 131 C N 0.920 120.263 119.300 0.072 0.000 4.761 131 C HA -0.188 4.272 4.460 -0.000 0.000 0.250 131 C C 2.104 177.133 174.990 0.065 0.000 1.232 131 C CA 0.792 59.882 59.018 0.119 0.000 1.596 131 C CB -2.238 25.639 27.740 0.229 0.000 1.604 131 C HN 1.062 nan 8.230 nan 0.000 0.685 132 Q N 1.265 120.945 119.800 -0.201 0.000 2.096 132 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 132 Q C 2.036 177.957 176.000 -0.132 0.000 0.982 132 Q CA 2.330 57.896 55.803 -0.394 0.000 0.850 132 Q CB 0.092 28.351 28.738 -0.799 0.000 0.901 132 Q HN 0.874 nan 8.270 nan 0.000 0.422 133 K N -2.349 117.993 120.400 -0.096 0.000 2.511 133 K HA 0.262 4.582 4.320 -0.000 0.000 0.209 133 K C 0.146 176.740 176.600 -0.010 0.000 1.301 133 K CA -0.122 56.139 56.287 -0.044 0.000 0.967 133 K CB 0.841 33.307 32.500 -0.056 0.000 1.109 133 K HN 0.028 nan 8.250 nan 0.000 0.561 134 M N 2.094 121.694 119.600 0.001 0.000 2.591 134 M HA 0.458 4.938 4.480 -0.000 0.000 0.306 134 M C -2.838 173.496 176.300 0.056 0.000 1.190 134 M CA -2.527 52.786 55.300 0.022 0.000 0.889 134 M CB 1.714 34.321 32.600 0.012 0.000 1.728 134 M HN -0.160 nan 8.290 nan 0.000 0.458 135 P HA 0.343 nan 4.420 nan 0.000 0.278 135 P C -0.743 176.630 177.300 0.121 0.000 1.266 135 P CA -0.455 62.701 63.100 0.093 0.000 0.807 135 P CB 0.879 32.613 31.700 0.057 0.000 1.094 136 V N 2.600 122.626 119.914 0.186 0.000 2.385 136 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 136 V C -2.065 174.123 176.094 0.156 0.000 1.043 136 V CA -1.690 60.726 62.300 0.193 0.000 0.906 136 V CB 0.517 32.515 31.823 0.291 0.000 0.995 136 V HN 0.530 nan 8.190 nan 0.000 0.467 137 P HA 0.364 nan 4.420 nan 0.000 0.276 137 P C -0.656 176.718 177.300 0.124 0.000 1.230 137 P CA 0.040 63.206 63.100 0.110 0.000 0.776 137 P CB 0.581 32.338 31.700 0.095 0.000 0.888 138 I N 1.759 122.400 120.570 0.120 0.000 2.439 138 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 138 I C 0.379 176.565 176.117 0.115 0.000 1.021 138 I CA -0.765 60.606 61.300 0.119 0.000 1.091 138 I CB 1.911 39.992 38.000 0.135 0.000 1.242 138 I HN 0.274 nan 8.210 nan 0.000 0.439 139 E N 6.645 126.903 120.200 0.097 0.000 2.229 139 E HA 0.510 4.860 4.350 -0.000 0.000 0.283 139 E C -1.097 175.556 176.600 0.089 0.000 1.030 139 E CA -0.578 55.879 56.400 0.095 0.000 0.836 139 E CB 1.372 31.114 29.700 0.070 0.000 1.068 139 E HN 0.477 nan 8.360 nan 0.000 0.401 140 V N 2.338 122.318 119.914 0.111 0.000 2.925 140 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 140 V C -0.200 175.911 176.094 0.028 0.000 1.104 140 V CA -1.208 61.147 62.300 0.092 0.000 0.954 140 V CB 1.522 33.437 31.823 0.154 0.000 1.022 140 V HN 0.573 nan 8.190 nan 0.000 0.427 141 I N 4.471 125.036 120.570 -0.009 0.000 2.741 141 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 141 I C -1.058 174.966 176.117 -0.155 0.000 1.192 141 I CA -1.290 59.964 61.300 -0.076 0.000 1.426 141 I CB 0.844 38.818 38.000 -0.044 0.000 1.367 141 I HN 0.593 nan 8.210 nan 0.000 0.563 142 P HA -0.242 nan 4.420 nan 0.000 0.216 142 P C 1.536 178.726 177.300 -0.183 0.000 1.157 142 P CA 1.313 63.909 63.100 -0.839 0.000 0.880 142 P CB 0.122 31.164 31.700 -1.097 0.000 0.791 143 Q N -0.744 119.011 119.800 -0.074 0.000 2.364 143 Q HA -0.109 4.231 4.340 -0.000 0.000 0.209 143 Q C 1.548 177.588 176.000 0.068 0.000 0.977 143 Q CA 1.389 57.224 55.803 0.053 0.000 0.885 143 Q CB -0.482 28.259 28.738 0.005 0.000 0.941 143 Q HN 0.136 nan 8.270 nan 0.000 0.464 144 A N 0.338 123.194 122.820 0.060 0.000 2.308 144 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 144 A C 1.473 179.088 177.584 0.051 0.000 1.216 144 A CA -0.050 52.002 52.037 0.025 0.000 0.864 144 A CB -0.753 18.262 19.000 0.025 0.000 0.902 144 A HN 0.758 nan 8.150 nan 0.000 0.499 145 W N 0.854 122.194 121.300 0.066 0.000 2.358 145 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 145 W C 1.390 177.967 176.519 0.097 0.000 1.208 145 W CA 1.494 58.919 57.345 0.134 0.000 1.274 145 W CB -0.782 28.861 29.460 0.305 0.000 1.138 145 W HN 0.328 nan 8.180 nan 0.000 0.515 146 K N 1.197 120.846 120.400 -1.253 0.000 2.057 146 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 146 K C 2.553 178.866 176.600 -0.479 0.000 1.050 146 K CA 1.813 57.367 56.287 -1.222 0.000 0.935 146 K CB -0.437 31.288 32.500 -1.290 0.000 0.715 146 K HN 0.076 nan 8.250 nan 0.000 0.439 147 A N 1.175 123.801 122.820 -0.324 0.000 1.933 147 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 147 A C 2.036 179.564 177.584 -0.092 0.000 1.175 147 A CA 1.367 53.304 52.037 -0.167 0.000 0.628 147 A CB -0.516 18.415 19.000 -0.116 0.000 0.814 147 A HN 0.320 nan 8.150 nan 0.000 0.444 148 I N -0.420 120.121 120.570 -0.048 0.000 2.252 148 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 148 I C 2.271 178.411 176.117 0.038 0.000 1.102 148 I CA 1.040 62.356 61.300 0.027 0.000 1.385 148 I CB -0.266 37.785 38.000 0.084 0.000 1.064 148 I HN 0.296 nan 8.210 nan 0.000 0.414 149 I N 0.712 121.297 120.570 0.024 0.000 2.208 149 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 149 I C 2.419 178.530 176.117 -0.009 0.000 1.097 149 I CA 1.642 62.963 61.300 0.035 0.000 1.363 149 I CB -0.378 37.657 38.000 0.059 0.000 1.051 149 I HN 0.293 nan 8.210 nan 0.000 0.413 150 E N 0.621 120.787 120.200 -0.056 0.000 2.077 150 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 150 E C 2.031 178.602 176.600 -0.048 0.000 0.989 150 E CA 1.185 57.549 56.400 -0.061 0.000 0.800 150 E CB -0.067 29.579 29.700 -0.089 0.000 0.746 150 E HN 0.503 nan 8.360 nan 0.000 0.452 151 E N 0.593 120.770 120.200 -0.037 0.000 2.204 151 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 151 E C 1.883 178.461 176.600 -0.037 0.000 0.990 151 E CA 0.532 56.908 56.400 -0.040 0.000 0.821 151 E CB 0.002 29.694 29.700 -0.012 0.000 0.750 151 E HN 0.230 nan 8.360 nan 0.000 0.477 152 L N 1.042 122.290 121.223 0.041 0.000 2.456 152 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 152 L C 2.397 179.293 176.870 0.043 0.000 1.148 152 L CA 0.672 55.596 54.840 0.139 0.000 0.825 152 L CB -0.433 41.710 42.059 0.141 0.000 0.937 152 L HN 0.197 nan 8.230 nan 0.000 0.450 153 S N 0.803 116.481 115.700 -0.036 0.000 2.419 153 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 153 S C 1.870 176.419 174.600 -0.085 0.000 1.016 153 S CA 1.046 59.219 58.200 -0.046 0.000 0.974 153 S CB -0.720 62.451 63.200 -0.048 0.000 0.786 153 S HN 0.641 nan 8.310 nan 0.000 0.492 154 I N -2.765 117.673 120.570 -0.220 0.000 3.083 154 I HA 0.163 4.333 4.170 -0.000 0.000 0.273 154 I C 1.088 177.014 176.117 -0.318 0.000 1.297 154 I CA 0.945 62.057 61.300 -0.313 0.000 1.452 154 I CB -0.609 37.118 38.000 -0.455 0.000 1.078 154 I HN 0.174 nan 8.210 nan 0.000 0.484 155 F N 1.380 121.385 119.950 0.091 0.000 2.678 155 F HA 0.304 4.831 4.527 -0.000 0.000 0.305 155 F C 0.639 176.510 175.800 0.118 0.000 1.090 155 F CA -0.533 57.569 58.000 0.170 0.000 1.272 155 F CB -0.014 39.219 39.000 0.388 0.000 1.060 155 F HN 0.065 nan 8.300 nan 0.000 0.576 156 N N 0.778 119.570 118.700 0.154 0.000 2.725 156 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 156 N C -0.032 175.503 175.510 0.043 0.000 1.103 156 N CA 0.731 53.831 53.050 0.083 0.000 0.707 156 N CB -1.250 37.291 38.487 0.090 0.000 1.043 156 N HN 0.306 nan 8.380 nan 0.000 0.553 157 A N 0.493 123.299 122.820 -0.023 0.000 2.354 157 A HA 0.385 4.705 4.320 -0.000 0.000 0.269 157 A C 0.698 178.191 177.584 -0.152 0.000 1.109 157 A CA -0.425 51.458 52.037 -0.257 0.000 0.800 157 A CB 0.665 19.256 19.000 -0.682 0.000 1.045 157 A HN 0.270 nan 8.150 nan 0.000 0.489 158 K N 1.938 122.252 120.400 -0.142 0.000 2.267 158 K HA 0.550 4.870 4.320 -0.000 0.000 0.282 158 K C -0.468 176.077 176.600 -0.092 0.000 1.078 158 K CA -0.083 56.159 56.287 -0.075 0.000 0.903 158 K CB 0.557 33.034 32.500 -0.039 0.000 1.111 158 K HN 0.741 nan 8.250 nan 0.000 0.475 159 A N 4.727 127.514 122.820 -0.056 0.000 2.331 159 A HA 0.465 4.785 4.320 -0.000 0.000 0.320 159 A C -1.177 176.426 177.584 0.032 0.000 1.138 159 A CA -0.707 51.314 52.037 -0.026 0.000 0.790 159 A CB 0.919 19.909 19.000 -0.016 0.000 1.206 159 A HN 0.848 nan 8.150 nan 0.000 0.470 160 E N 1.066 121.291 120.200 0.042 0.000 2.314 160 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 160 E C -1.440 175.192 176.600 0.053 0.000 0.884 160 E CA -1.019 55.415 56.400 0.057 0.000 0.753 160 E CB 2.485 32.198 29.700 0.022 0.000 1.213 160 E HN 0.562 nan 8.360 nan 0.000 0.432 161 L N 2.663 123.913 121.223 0.044 0.000 2.410 161 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 161 L C 0.100 176.896 176.870 -0.123 0.000 1.144 161 L CA 0.439 55.240 54.840 -0.065 0.000 0.863 161 L CB 0.283 42.172 42.059 -0.283 0.000 1.140 161 L HN 0.463 nan 8.230 nan 0.000 0.463 162 R N 5.476 125.908 120.500 -0.112 0.000 2.347 162 R HA 0.326 4.666 4.340 -0.000 0.000 0.304 162 R C -0.914 175.284 176.300 -0.171 0.000 1.072 162 R CA -0.545 55.494 56.100 -0.102 0.000 0.980 162 R CB 0.472 30.742 30.300 -0.051 0.000 0.986 162 R HN 0.601 nan 8.270 nan 0.000 0.448 163 M N 2.597 122.114 119.600 -0.140 0.000 2.472 163 M HA 0.311 4.791 4.480 -0.000 0.000 0.331 163 M C 0.593 176.827 176.300 -0.110 0.000 1.170 163 M CA -0.824 54.382 55.300 -0.157 0.000 1.009 163 M CB 1.425 33.944 32.600 -0.135 0.000 1.672 163 M HN 0.700 nan 8.290 nan 0.000 0.453 164 G N 0.976 109.708 108.800 -0.114 0.000 2.527 164 G HA2 0.454 4.414 3.960 -0.000 0.000 0.248 164 G HA3 0.454 4.414 3.960 -0.000 0.000 0.248 164 G C 0.430 175.295 174.900 -0.058 0.000 1.231 164 G CA -0.541 44.514 45.100 -0.076 0.000 0.838 164 G HN 0.553 nan 8.290 nan 0.000 0.570 165 V N 1.092 120.982 119.914 -0.041 0.000 2.911 165 V HA 0.043 4.163 4.120 -0.000 0.000 0.237 165 V C 1.579 177.657 176.094 -0.027 0.000 1.156 165 V CA 0.484 62.765 62.300 -0.032 0.000 1.180 165 V CB 0.069 31.877 31.823 -0.025 0.000 0.932 165 V HN 0.547 nan 8.190 nan 0.000 0.483 166 N N 1.527 120.213 118.700 -0.023 0.000 2.276 166 N HA 0.127 4.866 4.740 -0.000 0.000 0.212 166 N C 0.041 175.539 175.510 -0.021 0.000 1.127 166 N CA 0.132 53.170 53.050 -0.020 0.000 0.834 166 N CB 0.070 38.549 38.487 -0.015 0.000 1.014 166 N HN 0.702 nan 8.380 nan 0.000 0.491 167 K N -1.332 119.051 120.400 -0.028 0.000 2.536 167 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 167 K C -1.455 175.119 176.600 -0.043 0.000 0.965 167 K CA -0.803 55.466 56.287 -0.031 0.000 0.860 167 K CB 1.655 34.139 32.500 -0.028 0.000 1.423 167 K HN -0.331 nan 8.250 nan 0.000 0.438 168 D N 0.357 120.731 120.400 -0.043 0.000 2.358 168 D HA 0.423 5.062 4.640 -0.000 0.000 0.244 168 D C 0.800 177.053 176.300 -0.078 0.000 1.163 168 D CA 1.409 55.377 54.000 -0.054 0.000 0.945 168 D CB 0.963 41.738 40.800 -0.042 0.000 1.152 168 D HN 0.896 nan 8.370 nan 0.000 0.451 169 G N 0.530 109.266 108.800 -0.107 0.000 2.698 169 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.233 169 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.233 169 G C -2.705 172.053 174.900 -0.237 0.000 1.352 169 G CA -0.992 44.007 45.100 -0.168 0.000 0.879 169 G HN 0.445 nan 8.290 nan 0.000 0.567 170 P HA 0.435 nan 4.420 nan 0.000 0.274 170 P C 0.423 177.544 177.300 -0.299 0.000 1.231 170 P CA -0.527 62.265 63.100 -0.513 0.000 0.790 170 P CB 0.852 31.843 31.700 -1.181 0.000 0.951 171 V N 3.837 123.621 119.914 -0.216 0.000 2.673 171 V HA -0.015 4.105 4.120 -0.000 0.000 0.303 171 V C 0.635 176.716 176.094 -0.021 0.000 1.046 171 V CA 0.632 62.879 62.300 -0.089 0.000 1.126 171 V CB -0.326 31.463 31.823 -0.055 0.000 0.934 171 V HN 0.326 nan 8.190 nan 0.000 0.487 172 I N 4.474 125.069 120.570 0.043 0.000 2.378 172 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 172 I C 0.674 176.851 176.117 0.099 0.000 0.992 172 I CA -0.220 61.151 61.300 0.119 0.000 1.154 172 I CB 1.563 39.633 38.000 0.117 0.000 1.315 172 I HN 0.769 nan 8.210 nan 0.000 0.448 173 T N 0.654 115.274 114.554 0.110 0.000 2.754 173 T HA 0.160 4.510 4.350 -0.000 0.000 0.286 173 T C 0.829 175.586 174.700 0.094 0.000 0.997 173 T CA -0.438 61.714 62.100 0.087 0.000 0.982 173 T CB 1.026 69.938 68.868 0.072 0.000 1.027 173 T HN 0.464 nan 8.240 nan 0.000 0.529 174 D N 0.447 120.897 120.400 0.083 0.000 2.263 174 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 174 D C 1.362 177.703 176.300 0.068 0.000 0.971 174 D CA 1.186 55.249 54.000 0.106 0.000 0.867 174 D CB -0.430 40.323 40.800 -0.079 0.000 0.929 174 D HN 0.700 nan 8.370 nan 0.000 0.492 175 N N -0.753 117.968 118.700 0.036 0.000 2.280 175 N HA 0.247 4.987 4.740 -0.000 0.000 0.192 175 N C 1.096 176.626 175.510 0.034 0.000 1.109 175 N CA 0.479 53.543 53.050 0.024 0.000 0.855 175 N CB 1.019 39.508 38.487 0.003 0.000 0.974 175 N HN 0.099 nan 8.380 nan 0.000 0.482 176 G N 0.017 108.851 108.800 0.056 0.000 2.141 176 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 176 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 176 G C -0.345 174.576 174.900 0.035 0.000 0.982 176 G CA -0.357 44.774 45.100 0.051 0.000 0.662 176 G HN 0.279 nan 8.290 nan 0.000 0.527 177 N N -0.544 118.189 118.700 0.055 0.000 2.485 177 N HA 0.745 5.485 4.740 -0.000 0.000 0.280 177 N C -0.162 175.483 175.510 0.225 0.000 1.205 177 N CA -0.437 52.640 53.050 0.044 0.000 0.959 177 N CB 0.578 39.085 38.487 0.034 0.000 1.206 177 N HN -0.065 nan 8.380 nan 0.000 0.545 178 F N 0.376 120.338 119.950 0.019 0.000 2.380 178 F HA 0.478 5.005 4.527 -0.000 0.000 0.321 178 F C 0.642 176.457 175.800 0.024 0.000 1.103 178 F CA -0.747 57.253 58.000 0.000 0.000 1.067 178 F CB 0.456 39.450 39.000 -0.011 0.000 1.265 178 F HN 0.055 nan 8.300 nan 0.000 0.517 179 I N 3.066 123.753 120.570 0.196 0.000 2.436 179 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 179 I C -0.365 175.813 176.117 0.102 0.000 1.010 179 I CA -0.562 60.813 61.300 0.126 0.000 1.098 179 I CB 1.637 39.682 38.000 0.074 0.000 1.266 179 I HN 0.334 nan 8.210 nan 0.000 0.434 180 I N 5.210 125.858 120.570 0.130 0.000 2.354 180 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 180 I C -0.281 175.890 176.117 0.090 0.000 0.989 180 I CA -0.526 60.845 61.300 0.119 0.000 1.188 180 I CB 1.524 39.623 38.000 0.165 0.000 1.342 180 I HN 0.363 nan 8.210 nan 0.000 0.457 181 D N 6.622 127.058 120.400 0.060 0.000 2.280 181 D HA 0.452 5.092 4.640 -0.000 0.000 0.236 181 D C -0.436 175.878 176.300 0.024 0.000 1.082 181 D CA -0.137 53.893 54.000 0.051 0.000 0.834 181 D CB 2.136 42.956 40.800 0.034 0.000 1.100 181 D HN 0.518 nan 8.370 nan 0.000 0.486 182 A N 2.702 125.533 122.820 0.018 0.000 2.273 182 A HA 0.364 4.684 4.320 -0.000 0.000 0.315 182 A C -0.021 177.478 177.584 -0.142 0.000 1.256 182 A CA -0.754 51.207 52.037 -0.127 0.000 0.851 182 A CB 0.914 19.796 19.000 -0.196 0.000 1.172 182 A HN 0.224 nan 8.150 nan 0.000 0.508 183 K N 3.207 123.509 120.400 -0.163 0.000 2.266 183 K HA 0.530 4.850 4.320 -0.000 0.000 0.274 183 K C -1.404 175.125 176.600 -0.118 0.000 1.090 183 K CA -0.236 56.021 56.287 -0.051 0.000 0.925 183 K CB -0.443 32.054 32.500 -0.005 0.000 1.225 183 K HN 0.437 nan 8.250 nan 0.000 0.458 184 F N 5.411 125.398 119.950 0.061 0.000 2.371 184 F HA 0.285 4.812 4.527 -0.000 0.000 0.329 184 F C -0.785 175.062 175.800 0.077 0.000 1.107 184 F CA -1.858 56.181 58.000 0.065 0.000 1.137 184 F CB 0.680 39.699 39.000 0.032 0.000 1.214 184 F HN 0.537 nan 8.300 nan 0.000 0.536 185 P HA -0.170 nan 4.420 nan 0.000 0.214 185 P C -0.524 176.890 177.300 0.190 0.000 1.163 185 P CA 1.776 64.976 63.100 0.167 0.000 0.889 185 P CB 0.196 31.968 31.700 0.121 0.000 0.790 186 R N -2.028 118.572 120.500 0.168 0.000 2.709 186 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 186 R C -1.401 174.946 176.300 0.079 0.000 1.038 186 R CA -0.891 55.307 56.100 0.163 0.000 0.872 186 R CB 0.335 30.553 30.300 -0.137 0.000 1.259 186 R HN -0.157 nan 8.270 nan 0.000 0.473 187 I N 2.241 122.853 120.570 0.069 0.000 2.359 187 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 187 I C -0.026 176.076 176.117 -0.025 0.000 1.018 187 I CA -0.670 60.598 61.300 -0.053 0.000 1.173 187 I CB 1.716 39.638 38.000 -0.130 0.000 1.326 187 I HN 0.672 nan 8.210 nan 0.000 0.462 188 D N 3.302 123.674 120.400 -0.047 0.000 2.249 188 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 188 D C 0.014 176.295 176.300 -0.033 0.000 0.962 188 D CA 1.284 55.264 54.000 -0.034 0.000 0.860 188 D CB 0.438 41.214 40.800 -0.040 0.000 0.955 188 D HN 0.474 nan 8.370 nan 0.000 0.505 189 D N 0.047 120.413 120.400 -0.056 0.000 2.456 189 D HA 0.163 4.803 4.640 -0.000 0.000 0.287 189 D C -1.725 174.528 176.300 -0.078 0.000 1.186 189 D CA -1.542 52.426 54.000 -0.054 0.000 0.916 189 D CB 1.788 42.557 40.800 -0.051 0.000 1.029 189 D HN -0.059 nan 8.370 nan 0.000 0.498 190 P HA -0.170 nan 4.420 nan 0.000 0.214 190 P C 1.709 178.968 177.300 -0.069 0.000 1.163 190 P CA 0.384 63.442 63.100 -0.069 0.000 0.889 190 P CB 0.493 32.179 31.700 -0.023 0.000 0.790 191 L N 0.058 121.256 121.223 -0.041 0.000 2.012 191 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 191 L C 1.549 178.386 176.870 -0.056 0.000 1.073 191 L CA 2.115 56.933 54.840 -0.037 0.000 0.748 191 L CB -1.517 40.533 42.059 -0.016 0.000 0.891 191 L HN -0.130 nan 8.230 nan 0.000 0.431 192 D N -0.852 119.514 120.400 -0.058 0.000 2.123 192 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 192 D C 2.134 178.375 176.300 -0.099 0.000 0.992 192 D CA 1.701 55.664 54.000 -0.061 0.000 0.833 192 D CB -0.205 40.565 40.800 -0.049 0.000 0.954 192 D HN 0.360 nan 8.370 nan 0.000 0.455 193 M N 0.862 120.367 119.600 -0.158 0.000 2.175 193 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 193 M C 1.855 178.030 176.300 -0.208 0.000 1.063 193 M CA 1.442 56.582 55.300 -0.266 0.000 1.119 193 M CB -0.194 32.156 32.600 -0.417 0.000 1.377 193 M HN -0.036 nan 8.290 nan 0.000 0.415 194 E N -0.097 120.015 120.200 -0.147 0.000 2.085 194 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 194 E C 1.904 178.450 176.600 -0.090 0.000 0.994 194 E CA 1.821 58.155 56.400 -0.110 0.000 0.801 194 E CB -0.264 29.383 29.700 -0.089 0.000 0.743 194 E HN 0.653 nan 8.360 nan 0.000 0.453 195 I N 0.584 121.108 120.570 -0.076 0.000 2.202 195 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 195 I C 2.594 178.690 176.117 -0.036 0.000 1.091 195 I CA 1.246 62.514 61.300 -0.053 0.000 1.368 195 I CB -0.247 37.730 38.000 -0.038 0.000 1.058 195 I HN 0.158 nan 8.210 nan 0.000 0.410 196 E N 1.655 121.833 120.200 -0.037 0.000 2.058 196 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 196 E C 2.127 178.745 176.600 0.031 0.000 0.997 196 E CA 1.689 58.094 56.400 0.009 0.000 0.801 196 E CB -0.424 29.284 29.700 0.013 0.000 0.746 196 E HN 0.413 nan 8.360 nan 0.000 0.450 197 L N 0.390 121.605 121.223 -0.013 0.000 2.083 197 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 197 L C 1.980 178.869 176.870 0.031 0.000 1.083 197 L CA 1.256 56.116 54.840 0.033 0.000 0.752 197 L CB -0.566 41.499 42.059 0.009 0.000 0.899 197 L HN 0.174 nan 8.230 nan 0.000 0.433 198 N N -0.496 118.200 118.700 -0.006 0.000 2.512 198 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 198 N C 1.834 177.342 175.510 -0.003 0.000 1.073 198 N CA 1.521 54.563 53.050 -0.015 0.000 0.911 198 N CB -0.273 38.183 38.487 -0.051 0.000 0.964 198 N HN 0.444 nan 8.380 nan 0.000 0.447 199 T N -2.069 112.492 114.554 0.012 0.000 3.085 199 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 199 T C 0.884 175.602 174.700 0.030 0.000 1.127 199 T CA 0.004 62.115 62.100 0.017 0.000 1.103 199 T CB -0.211 68.672 68.868 0.024 0.000 0.921 199 T HN 0.030 nan 8.240 nan 0.000 0.510 200 I N 3.095 123.693 120.570 0.047 0.000 2.452 200 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 200 I C -2.335 173.802 176.117 0.033 0.000 1.079 200 I CA -2.555 58.777 61.300 0.053 0.000 1.387 200 I CB 0.606 38.657 38.000 0.085 0.000 1.404 200 I HN -0.052 nan 8.210 nan 0.000 0.522 201 P HA 0.044 nan 4.420 nan 0.000 0.262 201 P C 0.829 178.138 177.300 0.015 0.000 1.199 201 P CA 0.687 63.794 63.100 0.011 0.000 0.763 201 P CB 0.627 32.329 31.700 0.004 0.000 0.790 202 G N 1.637 110.444 108.800 0.012 0.000 2.259 202 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 202 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 202 G C 0.014 174.932 174.900 0.030 0.000 1.001 202 G CA -0.318 44.793 45.100 0.017 0.000 0.627 202 G HN 0.514 nan 8.290 nan 0.000 0.501 203 V N 3.499 123.434 119.914 0.034 0.000 2.455 203 V HA 0.314 4.434 4.120 -0.000 0.000 0.273 203 V C 1.764 177.867 176.094 0.015 0.000 1.045 203 V CA -0.305 62.019 62.300 0.040 0.000 0.976 203 V CB 1.201 33.054 31.823 0.050 0.000 0.993 203 V HN 0.251 nan 8.190 nan 0.000 0.475 204 I N 2.570 123.149 120.570 0.015 0.000 2.400 204 I HA 0.146 4.315 4.170 -0.000 0.000 0.248 204 I C 0.934 177.037 176.117 -0.023 0.000 1.109 204 I CA 1.102 62.399 61.300 -0.006 0.000 1.425 204 I CB -0.093 37.908 38.000 0.003 0.000 1.094 204 I HN 0.737 nan 8.210 nan 0.000 0.425 205 E N 0.548 120.743 120.200 -0.009 0.000 2.392 205 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 205 E C -1.486 175.117 176.600 0.006 0.000 1.088 205 E CA -0.672 55.709 56.400 -0.032 0.000 0.850 205 E CB 1.186 30.860 29.700 -0.044 0.000 1.267 205 E HN 0.309 nan 8.360 nan 0.000 0.438 206 N N -0.461 118.233 118.700 -0.010 0.000 2.380 206 N HA 0.569 5.309 4.740 -0.000 0.000 0.290 206 N C 0.539 176.100 175.510 0.085 0.000 1.236 206 N CA -0.541 52.536 53.050 0.045 0.000 0.780 206 N CB 1.680 40.189 38.487 0.037 0.000 1.438 206 N HN 0.429 nan 8.380 nan 0.000 0.491 207 G N -0.266 108.632 108.800 0.164 0.000 2.744 207 G HA2 0.069 4.029 3.960 -0.000 0.000 0.211 207 G HA3 0.069 4.029 3.960 -0.000 0.000 0.211 207 G C 0.245 175.362 174.900 0.363 0.000 1.143 207 G CA -0.021 45.252 45.100 0.290 0.000 0.788 207 G HN 0.575 nan 8.290 nan 0.000 0.534 208 I N 0.896 121.587 120.570 0.202 0.000 2.533 208 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 208 I C -0.678 175.585 176.117 0.243 0.000 1.109 208 I CA -0.187 61.221 61.300 0.180 0.000 1.412 208 I CB 0.737 38.750 38.000 0.022 0.000 1.396 208 I HN -0.133 nan 8.210 nan 0.000 0.543 209 F N 5.936 125.904 119.950 0.031 0.000 2.451 209 F HA 0.514 5.041 4.527 -0.000 0.000 0.367 209 F C 0.524 176.360 175.800 0.059 0.000 1.100 209 F CA -0.612 57.428 58.000 0.066 0.000 1.171 209 F CB 0.902 39.980 39.000 0.128 0.000 1.405 209 F HN 0.416 nan 8.300 nan 0.000 0.482 210 A N 1.148 124.052 122.820 0.139 0.000 2.303 210 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 210 A C 0.128 177.765 177.584 0.089 0.000 1.149 210 A CA -0.593 51.498 52.037 0.091 0.000 0.822 210 A CB 0.302 19.323 19.000 0.035 0.000 1.131 210 A HN 0.654 nan 8.150 nan 0.000 0.493 211 D N -0.127 120.317 120.400 0.074 0.000 2.686 211 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 211 D C 0.098 176.454 176.300 0.092 0.000 1.160 211 D CA 1.588 55.626 54.000 0.062 0.000 0.645 211 D CB -1.002 39.821 40.800 0.039 0.000 1.039 211 D HN 0.612 nan 8.370 nan 0.000 0.423 212 I N -1.996 118.665 120.570 0.152 0.000 4.547 212 I HA 0.193 4.363 4.170 -0.000 0.000 0.303 212 I C 0.454 176.771 176.117 0.333 0.000 1.188 212 I CA 0.120 61.561 61.300 0.236 0.000 1.320 212 I CB 0.280 38.463 38.000 0.305 0.000 1.495 212 I HN 0.084 nan 8.210 nan 0.000 0.462 213 A N 1.305 124.268 122.820 0.237 0.000 2.477 213 A HA 0.124 4.444 4.320 -0.000 0.000 0.246 213 A C 0.284 177.834 177.584 -0.057 0.000 1.078 213 A CA 0.252 52.255 52.037 -0.056 0.000 0.770 213 A CB 0.061 18.887 19.000 -0.290 0.000 1.011 213 A HN 0.466 nan 8.150 nan 0.000 0.494 214 D N 1.116 121.455 120.400 -0.100 0.000 2.338 214 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 214 D C 0.134 176.354 176.300 -0.133 0.000 0.967 214 D CA 1.192 55.146 54.000 -0.078 0.000 0.896 214 D CB 0.303 41.078 40.800 -0.041 0.000 1.028 214 D HN 0.562 nan 8.370 nan 0.000 0.493 215 I N 1.086 121.521 120.570 -0.225 0.000 2.619 215 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 215 I C -0.991 174.951 176.117 -0.291 0.000 1.100 215 I CA -0.828 60.328 61.300 -0.241 0.000 1.043 215 I CB 3.270 41.074 38.000 -0.327 0.000 1.239 215 I HN -0.385 nan 8.210 nan 0.000 0.420 216 V N 6.665 126.451 119.914 -0.215 0.000 2.444 216 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 216 V C -0.108 175.897 176.094 -0.147 0.000 1.022 216 V CA -0.434 61.740 62.300 -0.208 0.000 0.850 216 V CB 1.880 33.601 31.823 -0.171 0.000 0.992 216 V HN 0.463 nan 8.190 nan 0.000 0.426 217 I N 5.374 125.855 120.570 -0.147 0.000 2.321 217 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 217 I C -0.505 175.573 176.117 -0.065 0.000 0.998 217 I CA -0.592 60.660 61.300 -0.081 0.000 1.227 217 I CB 1.699 39.663 38.000 -0.061 0.000 1.368 217 I HN 0.279 nan 8.210 nan 0.000 0.466 218 V N 5.428 125.316 119.914 -0.043 0.000 2.384 218 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 218 V C 0.645 176.725 176.094 -0.024 0.000 1.020 218 V CA -0.672 61.605 62.300 -0.039 0.000 0.850 218 V CB 1.500 33.299 31.823 -0.039 0.000 0.987 218 V HN 0.875 nan 8.190 nan 0.000 0.436 219 G N 3.086 111.872 108.800 -0.024 0.000 2.333 219 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 219 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 219 G C 0.133 175.020 174.900 -0.022 0.000 1.150 219 G CA 0.170 45.258 45.100 -0.021 0.000 0.895 219 G HN 0.825 nan 8.290 nan 0.000 0.444 220 T N -0.484 114.059 114.554 -0.019 0.000 2.883 220 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 220 T C 1.238 175.928 174.700 -0.017 0.000 1.041 220 T CA -0.934 61.156 62.100 -0.018 0.000 1.007 220 T CB 1.832 70.691 68.868 -0.016 0.000 1.220 220 T HN 0.345 nan 8.240 nan 0.000 0.552 221 R N 0.002 120.493 120.500 -0.015 0.000 2.285 221 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 221 R C 1.119 177.412 176.300 -0.013 0.000 1.068 221 R CA 1.069 57.161 56.100 -0.014 0.000 1.004 221 R CB -0.036 30.257 30.300 -0.012 0.000 0.873 221 R HN 0.696 nan 8.270 nan 0.000 0.467 222 E N -0.195 119.998 120.200 -0.012 0.000 2.624 222 E HA 0.209 4.559 4.350 -0.000 0.000 0.210 222 E C 0.082 176.676 176.600 -0.010 0.000 0.997 222 E CA -0.075 56.318 56.400 -0.010 0.000 0.999 222 E CB 1.340 31.035 29.700 -0.009 0.000 1.040 222 E HN 0.357 nan 8.360 nan 0.000 0.469 223 G N 0.890 109.683 108.800 -0.012 0.000 2.434 223 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.671 223 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.671 223 G C -0.295 174.600 174.900 -0.009 0.000 1.280 223 G CA -0.607 44.486 45.100 -0.011 0.000 0.975 223 G HN 0.334 nan 8.290 nan 0.000 0.510 224 V N -1.846 118.066 119.914 -0.004 0.000 2.775 224 V HA 0.819 4.939 4.120 -0.000 0.000 0.299 224 V C 0.339 176.434 176.094 0.003 0.000 1.062 224 V CA 0.330 62.630 62.300 0.001 0.000 1.063 224 V CB 1.472 33.303 31.823 0.014 0.000 0.994 224 V HN 1.053 nan 8.190 nan 0.000 0.483 225 K N 2.723 123.123 120.400 -0.000 0.000 2.427 225 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 225 K C -1.046 175.553 176.600 -0.001 0.000 0.931 225 K CA -0.737 55.549 56.287 -0.001 0.000 0.793 225 K CB 1.886 34.380 32.500 -0.010 0.000 1.211 225 K HN 0.855 nan 8.250 nan 0.000 0.426 226 K N 4.799 125.204 120.400 0.008 0.000 2.425 226 K HA 0.358 4.678 4.320 -0.000 0.000 0.259 226 K C -0.850 175.745 176.600 -0.008 0.000 0.978 226 K CA -0.538 55.754 56.287 0.009 0.000 0.883 226 K CB 1.077 33.612 32.500 0.058 0.000 1.110 226 K HN 0.415 nan 8.250 nan 0.000 0.436 227 L N 2.917 124.119 121.223 -0.036 0.000 2.307 227 L HA 0.409 4.749 4.340 -0.000 0.000 0.282 227 L C 0.091 176.929 176.870 -0.054 0.000 1.051 227 L CA -0.430 54.385 54.840 -0.040 0.000 0.804 227 L CB 1.082 43.111 42.059 -0.050 0.000 1.197 227 L HN 0.514 nan 8.230 nan 0.000 0.431 228 E N 2.361 122.539 120.200 -0.037 0.000 2.367 228 E HA 0.483 4.833 4.350 -0.000 0.000 0.273 228 E C -1.030 175.553 176.600 -0.029 0.000 0.903 228 E CA -1.051 55.326 56.400 -0.039 0.000 0.764 228 E CB 2.668 32.358 29.700 -0.017 0.000 1.252 228 E HN 0.469 nan 8.360 nan 0.000 0.446 229 R N 0.000 120.482 120.500 -0.030 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 229 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535