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 3hij_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDFGTIATA MVTPFDINGN IDFAKTTKLV NYLIDNGTTA IVVGGTTGES DATA SEQUENCE PTLTSEEKVA LYRHVVSVVD KRVPVIAGTG SNNTHASIDL TKKATEVGVD DATA SEQUENCE AVMLVAPYYN KPSQEGMYQH FKAIAESTPL PVMLYNVPGR SIVQISVDTV DATA SEQUENCE VRLSEIENIV AIXDAGGDVL TMTEIIEKTA DDFAVYSGDD GLTLPAMAVG DATA SEQUENCE AKGIVSVASH VIGNEMQEMI AAFQAGEFKK AQKLHQLLVR VTDSLFMAPS DATA SEQUENCE PTPVKTALQM VGLDVGSVRL PLLPLTEEER VTLQSVMQSI PR 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.067 0.000 1.302 2 I N 3.600 124.062 120.570 -0.180 0.000 2.932 2 I HA 0.134 4.304 4.170 0.000 0.000 0.295 2 I C -0.450 175.402 176.117 -0.442 0.000 1.227 2 I CA 1.029 62.156 61.300 -0.289 0.000 1.429 2 I CB 0.318 38.120 38.000 -0.331 0.000 1.339 2 I HN 0.758 nan 8.210 nan 0.000 0.589 3 D N 6.003 126.158 120.400 -0.409 0.000 2.549 3 D HA 0.233 4.873 4.640 0.000 0.000 0.251 3 D C -0.194 175.930 176.300 -0.293 0.000 1.153 3 D CA -0.371 53.429 54.000 -0.334 0.000 0.861 3 D CB 0.904 41.620 40.800 -0.140 0.000 1.207 3 D HN 0.330 nan 8.370 nan 0.000 0.543 4 F N 2.165 122.135 119.950 0.033 0.000 2.765 4 F HA 0.363 4.891 4.527 0.000 0.000 0.302 4 F C 1.883 177.710 175.800 0.044 0.000 1.111 4 F CA 0.385 58.375 58.000 -0.015 0.000 1.359 4 F CB -0.403 38.491 39.000 -0.176 0.000 1.097 4 F HN 0.601 nan 8.300 nan 0.000 0.577 5 G N 0.738 109.667 108.800 0.216 0.000 2.645 5 G HA2 -0.311 3.649 3.960 0.000 0.000 0.239 5 G HA3 -0.311 3.649 3.960 0.000 0.000 0.239 5 G C 0.935 175.979 174.900 0.240 0.000 1.331 5 G CA 0.233 45.428 45.100 0.159 0.000 0.890 5 G HN 0.353 nan 8.290 nan 0.000 0.572 6 T N -1.827 112.818 114.554 0.151 0.000 3.051 6 T HA 0.474 4.824 4.350 0.000 0.000 0.255 6 T C 1.159 175.962 174.700 0.172 0.000 1.085 6 T CA 1.373 63.559 62.100 0.143 0.000 1.109 6 T CB 0.175 69.083 68.868 0.067 0.000 0.921 6 T HN 0.878 nan 8.240 nan 0.000 0.488 7 I N 1.778 122.423 120.570 0.125 0.000 2.583 7 I HA 0.534 4.704 4.170 0.000 0.000 0.276 7 I C -0.357 175.763 176.117 0.004 0.000 1.089 7 I CA -1.141 60.198 61.300 0.065 0.000 1.103 7 I CB 1.380 39.393 38.000 0.021 0.000 1.209 7 I HN 0.149 nan 8.210 nan 0.000 0.484 8 A N 4.033 126.827 122.820 -0.043 0.000 2.331 8 A HA 0.721 5.042 4.320 0.000 0.000 0.283 8 A C 0.098 177.594 177.584 -0.147 0.000 1.142 8 A CA -0.085 51.856 52.037 -0.159 0.000 0.812 8 A CB 0.513 19.300 19.000 -0.356 0.000 1.074 8 A HN 0.550 nan 8.150 nan 0.000 0.497 9 T N 2.193 116.650 114.554 -0.161 0.000 2.771 9 T HA 0.506 4.856 4.350 0.000 0.000 0.281 9 T C 0.352 174.960 174.700 -0.154 0.000 0.982 9 T CA 0.199 62.193 62.100 -0.177 0.000 0.978 9 T CB 1.336 70.044 68.868 -0.268 0.000 0.930 9 T HN 0.945 nan 8.240 nan 0.000 0.447 10 A N 5.176 127.941 122.820 -0.091 0.000 2.797 10 A HA 0.342 4.662 4.320 0.000 0.000 0.296 10 A C 0.550 178.189 177.584 0.092 0.000 1.580 10 A CA -0.310 51.706 52.037 -0.034 0.000 1.277 10 A CB -0.644 18.346 19.000 -0.016 0.000 1.101 10 A HN 0.916 nan 8.150 nan 0.000 0.562 11 M N 3.650 123.276 119.600 0.045 0.000 2.239 11 M HA 0.237 4.717 4.480 0.000 0.000 0.348 11 M C 0.534 176.925 176.300 0.151 0.000 1.239 11 M CA -0.120 55.273 55.300 0.155 0.000 1.114 11 M CB 0.596 33.227 32.600 0.050 0.000 1.641 11 M HN 0.633 nan 8.290 nan 0.000 0.453 12 V N 2.653 122.668 119.914 0.168 0.000 3.139 12 V HA 0.227 4.347 4.120 0.000 0.000 0.307 12 V C 0.012 176.009 176.094 -0.162 0.000 1.095 12 V CA -0.326 61.909 62.300 -0.109 0.000 1.160 12 V CB 0.591 32.245 31.823 -0.283 0.000 1.003 12 V HN 0.864 nan 8.190 nan 0.000 0.489 13 T N 5.343 119.694 114.554 -0.338 0.000 2.781 13 T HA 0.425 4.775 4.350 0.000 0.000 0.305 13 T C -2.540 171.673 174.700 -0.811 0.000 1.001 13 T CA -0.851 60.950 62.100 -0.498 0.000 0.950 13 T CB 0.945 69.500 68.868 -0.521 0.000 0.955 13 T HN 0.717 nan 8.240 nan 0.000 0.471 14 P HA 0.219 nan 4.420 nan 0.000 0.267 14 P C -0.800 176.249 177.300 -0.418 0.000 1.205 14 P CA 0.081 62.935 63.100 -0.410 0.000 0.765 14 P CB 0.224 31.791 31.700 -0.221 0.000 0.828 15 F N 1.646 121.527 119.950 -0.115 0.000 2.522 15 F HA 0.291 4.818 4.527 0.000 0.000 0.324 15 F C 1.103 176.852 175.800 -0.086 0.000 1.077 15 F CA -0.944 56.991 58.000 -0.109 0.000 0.944 15 F CB 1.633 40.579 39.000 -0.089 0.000 1.175 15 F HN 0.297 nan 8.300 nan 0.000 0.468 16 D N 0.948 121.431 120.400 0.139 0.000 2.478 16 D HA 0.092 4.732 4.640 0.000 0.000 0.274 16 D C 0.915 177.240 176.300 0.041 0.000 1.234 16 D CA -0.393 53.642 54.000 0.058 0.000 1.069 16 D CB 0.471 41.293 40.800 0.037 0.000 1.113 16 D HN 0.444 nan 8.370 nan 0.000 0.571 17 I N -0.533 120.047 120.570 0.016 0.000 2.567 17 I HA -0.151 4.019 4.170 0.000 0.000 0.257 17 I C 0.775 176.884 176.117 -0.014 0.000 1.184 17 I CA 1.198 62.499 61.300 0.002 0.000 1.451 17 I CB -0.617 37.381 38.000 -0.002 0.000 1.089 17 I HN 0.337 nan 8.210 nan 0.000 0.441 18 N N 0.146 118.833 118.700 -0.021 0.000 2.322 18 N HA 0.246 4.986 4.740 0.000 0.000 0.194 18 N C 1.161 176.614 175.510 -0.094 0.000 1.126 18 N CA 0.618 53.640 53.050 -0.046 0.000 0.845 18 N CB 0.517 38.982 38.487 -0.037 0.000 0.976 18 N HN 0.382 nan 8.380 nan 0.000 0.475 19 G N 0.465 109.200 108.800 -0.108 0.000 2.179 19 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 19 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 19 G C -0.178 174.484 174.900 -0.397 0.000 0.977 19 G CA -0.133 44.790 45.100 -0.295 0.000 0.641 19 G HN 0.412 nan 8.290 nan 0.000 0.533 20 N N -0.159 118.459 118.700 -0.137 0.000 2.503 20 N HA 0.520 5.261 4.740 0.000 0.000 0.267 20 N C 0.666 176.237 175.510 0.101 0.000 1.214 20 N CA -0.602 52.415 53.050 -0.055 0.000 0.959 20 N CB 0.894 39.382 38.487 0.001 0.000 1.142 20 N HN 0.271 nan 8.380 nan 0.000 0.455 21 I N 0.879 121.502 120.570 0.089 0.000 2.826 21 I HA -0.138 4.032 4.170 0.000 0.000 0.295 21 I C 0.376 176.352 176.117 -0.236 0.000 1.213 21 I CA 0.807 62.061 61.300 -0.077 0.000 1.436 21 I CB 0.145 37.862 38.000 -0.471 0.000 1.348 21 I HN 0.481 nan 8.210 nan 0.000 0.570 22 D N 6.861 127.117 120.400 -0.240 0.000 2.443 22 D HA 0.147 4.787 4.640 0.000 0.000 0.221 22 D C 0.607 176.738 176.300 -0.282 0.000 1.097 22 D CA -0.227 53.678 54.000 -0.159 0.000 0.865 22 D CB 0.613 41.370 40.800 -0.072 0.000 1.034 22 D HN 0.292 nan 8.370 nan 0.000 0.511 23 F N 2.322 122.192 119.950 -0.132 0.000 2.146 23 F HA -0.070 4.457 4.527 0.000 0.000 0.298 23 F C 2.541 178.275 175.800 -0.110 0.000 1.096 23 F CA 1.022 58.845 58.000 -0.295 0.000 1.275 23 F CB -0.246 38.496 39.000 -0.431 0.000 1.008 23 F HN 0.500 nan 8.300 nan 0.000 0.480 24 A N -0.034 122.858 122.820 0.120 0.000 1.883 24 A HA -0.186 4.134 4.320 0.000 0.000 0.217 24 A C 2.259 179.887 177.584 0.072 0.000 1.186 24 A CA 1.534 53.635 52.037 0.107 0.000 0.624 24 A CB -0.454 18.590 19.000 0.074 0.000 0.822 24 A HN 0.090 nan 8.150 nan 0.000 0.444 25 K N -0.442 119.968 120.400 0.017 0.000 2.148 25 K HA -0.049 4.271 4.320 0.000 0.000 0.204 25 K C 2.066 178.665 176.600 -0.002 0.000 1.050 25 K CA 1.564 57.845 56.287 -0.010 0.000 0.942 25 K CB -0.991 31.479 32.500 -0.049 0.000 0.724 25 K HN 0.547 nan 8.250 nan 0.000 0.446 26 T N 0.969 115.518 114.554 -0.009 0.000 2.684 26 T HA -0.126 4.224 4.350 0.000 0.000 0.267 26 T C 1.874 176.660 174.700 0.142 0.000 1.036 26 T CA 1.992 64.116 62.100 0.039 0.000 1.148 26 T CB -0.379 68.496 68.868 0.012 0.000 0.863 26 T HN 0.267 nan 8.240 nan 0.000 0.436 27 T N 1.567 116.261 114.554 0.234 0.000 2.635 27 T HA -0.138 4.212 4.350 0.000 0.000 0.267 27 T C 1.985 176.750 174.700 0.108 0.000 1.040 27 T CA 1.528 63.737 62.100 0.183 0.000 1.156 27 T CB -0.239 68.765 68.868 0.227 0.000 0.863 27 T HN 0.396 nan 8.240 nan 0.000 0.430 28 K N 0.321 120.775 120.400 0.091 0.000 2.057 28 K HA -0.082 4.238 4.320 0.000 0.000 0.207 28 K C 2.297 178.953 176.600 0.092 0.000 1.049 28 K CA 1.082 57.412 56.287 0.071 0.000 0.931 28 K CB -0.308 32.214 32.500 0.035 0.000 0.714 28 K HN 0.183 nan 8.250 nan 0.000 0.440 29 L N 0.778 122.046 121.223 0.075 0.000 2.017 29 L HA -0.144 4.197 4.340 0.000 0.000 0.208 29 L C 1.980 178.941 176.870 0.152 0.000 1.073 29 L CA 1.425 56.332 54.840 0.111 0.000 0.745 29 L CB -0.442 41.655 42.059 0.063 0.000 0.894 29 L HN -0.017 nan 8.230 nan 0.000 0.432 30 V N 0.598 120.570 119.914 0.097 0.000 2.287 30 V HA -0.327 3.793 4.120 0.000 0.000 0.248 30 V C 2.450 178.580 176.094 0.059 0.000 1.053 30 V CA 2.118 64.457 62.300 0.064 0.000 1.027 30 V CB -0.968 30.881 31.823 0.043 0.000 0.646 30 V HN 0.548 nan 8.190 nan 0.000 0.447 31 N N -0.809 117.936 118.700 0.074 0.000 2.166 31 N HA -0.197 4.543 4.740 0.000 0.000 0.186 31 N C 1.756 177.310 175.510 0.073 0.000 1.019 31 N CA 1.807 54.892 53.050 0.059 0.000 0.856 31 N CB -0.472 38.052 38.487 0.062 0.000 0.993 31 N HN 0.697 nan 8.380 nan 0.000 0.426 32 Y N 1.748 122.047 120.300 -0.002 0.000 2.145 32 Y HA -0.079 4.472 4.550 0.000 0.000 0.286 32 Y C 2.195 178.085 175.900 -0.016 0.000 1.145 32 Y CA 1.291 59.389 58.100 -0.003 0.000 1.148 32 Y CB -0.476 37.987 38.460 0.004 0.000 0.981 32 Y HN -0.050 nan 8.280 nan 0.000 0.507 33 L N -0.153 121.033 121.223 -0.063 0.000 2.012 33 L HA -0.256 4.084 4.340 0.000 0.000 0.210 33 L C 2.466 179.223 176.870 -0.188 0.000 1.073 33 L CA 1.716 56.446 54.840 -0.184 0.000 0.748 33 L CB -0.627 41.382 42.059 -0.084 0.000 0.891 33 L HN 0.286 nan 8.230 nan 0.000 0.431 34 I N -0.187 120.319 120.570 -0.107 0.000 2.361 34 I HA -0.264 3.906 4.170 0.000 0.000 0.251 34 I C 1.447 177.502 176.117 -0.104 0.000 1.133 34 I CA 1.072 62.321 61.300 -0.084 0.000 1.413 34 I CB -0.292 37.681 38.000 -0.045 0.000 1.073 34 I HN 0.271 nan 8.210 nan 0.000 0.424 35 D N 0.371 120.690 120.400 -0.135 0.000 2.340 35 D HA 0.013 4.653 4.640 0.000 0.000 0.220 35 D C 0.671 176.857 176.300 -0.190 0.000 1.039 35 D CA 0.576 54.497 54.000 -0.131 0.000 0.866 35 D CB -0.111 40.629 40.800 -0.101 0.000 0.913 35 D HN 0.350 nan 8.370 nan 0.000 0.523 36 N N -0.258 118.276 118.700 -0.277 0.000 2.497 36 N HA 0.216 4.957 4.740 0.000 0.000 0.284 36 N C 0.630 176.024 175.510 -0.194 0.000 1.459 36 N CA 0.046 52.918 53.050 -0.297 0.000 0.899 36 N CB 1.845 39.984 38.487 -0.581 0.000 1.316 36 N HN 0.094 nan 8.380 nan 0.000 0.500 37 G N 0.483 109.204 108.800 -0.132 0.000 2.176 37 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 37 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 37 G C 0.220 175.077 174.900 -0.071 0.000 0.986 37 G CA -0.122 44.930 45.100 -0.080 0.000 0.643 37 G HN 0.283 nan 8.290 nan 0.000 0.522 38 T N 1.686 116.181 114.554 -0.098 0.000 2.814 38 T HA 0.456 4.807 4.350 0.000 0.000 0.297 38 T C 1.609 176.277 174.700 -0.053 0.000 0.956 38 T CA 0.839 62.887 62.100 -0.085 0.000 1.123 38 T CB 1.246 70.042 68.868 -0.119 0.000 0.902 38 T HN 0.672 nan 8.240 nan 0.000 0.528 39 T N -0.219 114.321 114.554 -0.025 0.000 3.069 39 T HA 0.603 4.953 4.350 0.000 0.000 0.252 39 T C 0.377 175.088 174.700 0.017 0.000 1.053 39 T CA -0.089 62.014 62.100 0.005 0.000 0.964 39 T CB 0.274 69.165 68.868 0.038 0.000 1.005 39 T HN 0.732 nan 8.240 nan 0.000 0.532 40 A N 0.595 123.402 122.820 -0.021 0.000 2.594 40 A HA 0.670 4.990 4.320 0.000 0.000 0.296 40 A C -1.718 175.800 177.584 -0.111 0.000 1.056 40 A CA -0.943 51.072 52.037 -0.037 0.000 0.693 40 A CB 0.827 19.815 19.000 -0.021 0.000 1.278 40 A HN 0.369 nan 8.150 nan 0.000 0.408 41 I N 1.796 122.294 120.570 -0.119 0.000 2.418 41 I HA 0.386 4.557 4.170 0.000 0.000 0.287 41 I C -0.673 175.348 176.117 -0.160 0.000 1.008 41 I CA -1.004 60.222 61.300 -0.123 0.000 1.104 41 I CB 2.012 39.969 38.000 -0.071 0.000 1.264 41 I HN 0.368 nan 8.210 nan 0.000 0.438 42 V N 7.273 127.079 119.914 -0.178 0.000 2.385 42 V HA 0.219 4.340 4.120 0.000 0.000 0.269 42 V C 0.007 176.048 176.094 -0.087 0.000 1.043 42 V CA -0.471 61.718 62.300 -0.184 0.000 0.906 42 V CB 1.627 33.311 31.823 -0.232 0.000 0.995 42 V HN 0.486 nan 8.190 nan 0.000 0.467 43 V N 5.726 125.609 119.914 -0.051 0.000 2.435 43 V HA 0.807 4.927 4.120 0.000 0.000 0.290 43 V C 0.889 177.076 176.094 0.157 0.000 1.030 43 V CA 0.558 62.894 62.300 0.061 0.000 0.881 43 V CB 0.993 32.894 31.823 0.130 0.000 0.983 43 V HN 1.322 nan 8.190 nan 0.000 0.445 44 G N 4.214 113.109 108.800 0.157 0.000 2.246 44 G HA2 -0.138 3.822 3.960 0.000 0.000 0.273 44 G HA3 -0.138 3.822 3.960 0.000 0.000 0.273 44 G C 0.493 175.484 174.900 0.152 0.000 1.055 44 G CA 0.471 45.688 45.100 0.195 0.000 0.851 44 G HN 1.644 nan 8.290 nan 0.000 0.500 45 G N -1.264 107.586 108.800 0.082 0.000 2.509 45 G HA2 0.534 4.494 3.960 0.000 0.000 0.269 45 G HA3 0.534 4.494 3.960 0.000 0.000 0.269 45 G C 1.231 176.195 174.900 0.105 0.000 1.416 45 G CA 0.867 46.013 45.100 0.077 0.000 1.052 45 G HN 0.491 nan 8.290 nan 0.000 0.542 46 T N 0.153 114.796 114.554 0.149 0.000 2.746 46 T HA -0.134 4.216 4.350 0.000 0.000 0.267 46 T C 2.541 177.290 174.700 0.082 0.000 1.039 46 T CA 2.012 64.196 62.100 0.139 0.000 1.142 46 T CB -0.499 68.498 68.868 0.214 0.000 0.866 46 T HN 0.421 nan 8.240 nan 0.000 0.444 47 T N 1.154 115.751 114.554 0.072 0.000 2.962 47 T HA 0.025 4.375 4.350 0.000 0.000 0.270 47 T C 2.012 176.704 174.700 -0.014 0.000 1.088 47 T CA 1.052 63.169 62.100 0.027 0.000 1.127 47 T CB -0.461 68.438 68.868 0.052 0.000 0.883 47 T HN 0.526 nan 8.240 nan 0.000 0.493 48 G N 0.699 109.504 108.800 0.008 0.000 3.124 48 G HA2 0.150 4.111 3.960 0.000 0.000 0.212 48 G HA3 0.150 4.111 3.960 0.000 0.000 0.212 48 G C 0.107 175.007 174.900 0.001 0.000 1.181 48 G CA -0.322 44.765 45.100 -0.022 0.000 0.803 48 G HN 0.564 nan 8.290 nan 0.000 0.529 49 E N -0.015 120.202 120.200 0.029 0.000 2.360 49 E HA -0.285 4.065 4.350 0.000 0.000 0.238 49 E C 1.867 178.519 176.600 0.087 0.000 1.186 49 E CA 0.231 56.674 56.400 0.072 0.000 0.719 49 E CB -1.486 28.306 29.700 0.154 0.000 1.236 49 E HN 0.650 nan 8.360 nan 0.000 0.386 50 S N -1.247 114.499 115.700 0.077 0.000 2.402 50 S HA -0.159 4.311 4.470 0.000 0.000 0.233 50 S C -0.707 173.928 174.600 0.058 0.000 1.030 50 S CA 1.227 59.479 58.200 0.087 0.000 1.003 50 S CB -0.666 62.608 63.200 0.123 0.000 0.813 50 S HN 0.207 nan 8.310 nan 0.000 0.477 51 P HA -0.029 nan 4.420 nan 0.000 0.218 51 P C 1.485 178.781 177.300 -0.006 0.000 1.148 51 P CA 1.777 64.864 63.100 -0.022 0.000 0.822 51 P CB -0.371 31.281 31.700 -0.080 0.000 0.784 52 T N -4.783 109.778 114.554 0.011 0.000 3.069 52 T HA 0.236 4.586 4.350 0.000 0.000 0.252 52 T C 0.508 175.206 174.700 -0.004 0.000 1.053 52 T CA -0.133 61.961 62.100 -0.009 0.000 0.964 52 T CB -0.597 68.255 68.868 -0.027 0.000 1.005 52 T HN -0.089 nan 8.240 nan 0.000 0.532 53 L N 3.274 124.519 121.223 0.037 0.000 2.350 53 L HA 0.420 4.760 4.340 0.000 0.000 0.275 53 L C 1.152 178.025 176.870 0.006 0.000 1.099 53 L CA -0.893 53.965 54.840 0.030 0.000 0.808 53 L CB 1.072 43.160 42.059 0.049 0.000 1.149 53 L HN 0.276 nan 8.230 nan 0.000 0.442 54 T N -1.568 112.980 114.554 -0.009 0.000 2.788 54 T HA 0.023 4.373 4.350 0.000 0.000 0.287 54 T C 1.233 175.927 174.700 -0.010 0.000 1.007 54 T CA -0.118 61.978 62.100 -0.006 0.000 1.005 54 T CB 1.369 70.231 68.868 -0.010 0.000 1.012 54 T HN 0.599 nan 8.240 nan 0.000 0.530 55 S N 0.116 115.816 115.700 0.001 0.000 2.370 55 S HA -0.163 4.307 4.470 0.000 0.000 0.226 55 S C 1.840 176.421 174.600 -0.032 0.000 1.033 55 S CA 1.770 59.969 58.200 -0.001 0.000 1.011 55 S CB -0.777 62.437 63.200 0.024 0.000 0.852 55 S HN 0.791 nan 8.310 nan 0.000 0.457 56 E N 1.072 121.262 120.200 -0.017 0.000 2.077 56 E HA -0.075 4.275 4.350 0.000 0.000 0.193 56 E C 2.144 178.727 176.600 -0.029 0.000 0.989 56 E CA 1.424 57.815 56.400 -0.015 0.000 0.800 56 E CB -0.235 29.466 29.700 0.002 0.000 0.746 56 E HN 0.655 nan 8.360 nan 0.000 0.452 57 E N 0.501 120.687 120.200 -0.024 0.000 2.110 57 E HA -0.180 4.171 4.350 0.000 0.000 0.193 57 E C 1.856 178.387 176.600 -0.114 0.000 0.988 57 E CA 0.964 57.355 56.400 -0.015 0.000 0.804 57 E CB -0.018 29.684 29.700 0.004 0.000 0.745 57 E HN 0.174 nan 8.360 nan 0.000 0.458 58 K N 0.310 120.583 120.400 -0.211 0.000 2.025 58 K HA -0.109 4.211 4.320 0.000 0.000 0.207 58 K C 2.193 178.207 176.600 -0.976 0.000 1.049 58 K CA 1.197 57.167 56.287 -0.528 0.000 0.933 58 K CB -0.092 32.146 32.500 -0.437 0.000 0.714 58 K HN -0.033 nan 8.250 nan 0.000 0.438 59 V N 1.537 121.115 119.914 -0.560 0.000 2.343 59 V HA -0.270 3.851 4.120 0.000 0.000 0.247 59 V C 2.373 178.408 176.094 -0.099 0.000 1.051 59 V CA 2.057 64.175 62.300 -0.303 0.000 1.036 59 V CB -0.807 30.990 31.823 -0.043 0.000 0.654 59 V HN 0.371 nan 8.190 nan 0.000 0.451 60 A N -0.107 122.693 122.820 -0.034 0.000 1.908 60 A HA -0.228 4.092 4.320 0.000 0.000 0.218 60 A C 2.186 179.894 177.584 0.206 0.000 1.181 60 A CA 2.270 54.372 52.037 0.109 0.000 0.627 60 A CB -0.578 18.526 19.000 0.173 0.000 0.818 60 A HN 0.470 nan 8.150 nan 0.000 0.445 61 L N -1.391 119.875 121.223 0.072 0.000 2.056 61 L HA -0.094 4.246 4.340 0.000 0.000 0.207 61 L C 2.309 179.317 176.870 0.229 0.000 1.078 61 L CA 1.756 56.668 54.840 0.121 0.000 0.749 61 L CB -0.810 41.236 42.059 -0.022 0.000 0.901 61 L HN 0.457 nan 8.230 nan 0.000 0.433 62 Y N 0.132 120.504 120.300 0.118 0.000 2.081 62 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 62 Y C 2.929 178.890 175.900 0.102 0.000 1.163 62 Y CA 1.656 59.809 58.100 0.088 0.000 1.135 62 Y CB -1.315 37.184 38.460 0.065 0.000 0.970 62 Y HN 0.209 nan 8.280 nan 0.000 0.498 63 R N -0.777 119.890 120.500 0.278 0.000 2.096 63 R HA -0.251 4.089 4.340 0.000 0.000 0.240 63 R C 2.233 178.647 176.300 0.190 0.000 1.139 63 R CA 2.011 58.227 56.100 0.193 0.000 0.952 63 R CB -0.527 29.866 30.300 0.155 0.000 0.854 63 R HN 0.472 nan 8.270 nan 0.000 0.436 64 H N -0.458 118.715 119.070 0.172 0.000 2.321 64 H HA -0.054 4.502 4.556 0.000 0.000 0.300 64 H C 1.860 177.275 175.328 0.144 0.000 1.087 64 H CA 1.958 58.117 56.048 0.185 0.000 1.319 64 H CB -0.085 29.894 29.762 0.361 0.000 1.379 64 H HN 0.009 nan 8.280 nan 0.000 0.501 65 V N -0.363 119.646 119.914 0.158 0.000 2.343 65 V HA -0.231 3.889 4.120 0.000 0.000 0.247 65 V C 2.557 178.653 176.094 0.004 0.000 1.051 65 V CA 1.451 63.788 62.300 0.062 0.000 1.036 65 V CB -0.532 31.361 31.823 0.116 0.000 0.654 65 V HN 0.330 nan 8.190 nan 0.000 0.451 66 V N 1.137 121.075 119.914 0.040 0.000 2.282 66 V HA -0.281 3.839 4.120 0.000 0.000 0.249 66 V C 2.700 178.782 176.094 -0.019 0.000 1.057 66 V CA 2.548 64.859 62.300 0.018 0.000 1.032 66 V CB -0.922 30.927 31.823 0.044 0.000 0.645 66 V HN 0.786 nan 8.190 nan 0.000 0.447 67 S N -0.542 115.131 115.700 -0.045 0.000 2.383 67 S HA -0.128 4.342 4.470 0.000 0.000 0.227 67 S C 1.930 176.470 174.600 -0.101 0.000 1.026 67 S CA 1.473 59.634 58.200 -0.065 0.000 0.981 67 S CB -0.462 62.701 63.200 -0.062 0.000 0.818 67 S HN 0.316 nan 8.310 nan 0.000 0.472 68 V N 1.740 121.547 119.914 -0.177 0.000 2.358 68 V HA -0.093 4.027 4.120 0.000 0.000 0.246 68 V C 2.667 178.722 176.094 -0.065 0.000 1.047 68 V CA 1.484 63.696 62.300 -0.146 0.000 1.035 68 V CB -0.751 30.955 31.823 -0.196 0.000 0.658 68 V HN 0.439 nan 8.190 nan 0.000 0.452 69 V N -0.317 119.568 119.914 -0.050 0.000 2.407 69 V HA -0.200 3.920 4.120 0.000 0.000 0.248 69 V C 1.443 177.525 176.094 -0.020 0.000 1.055 69 V CA 1.709 63.994 62.300 -0.025 0.000 1.049 69 V CB -0.756 31.058 31.823 -0.016 0.000 0.662 69 V HN 0.818 nan 8.190 nan 0.000 0.455 70 D N 0.075 120.462 120.400 -0.022 0.000 2.689 70 D HA -0.236 4.404 4.640 0.000 0.000 0.237 70 D C 0.738 177.032 176.300 -0.009 0.000 1.148 70 D CA 0.849 54.840 54.000 -0.015 0.000 0.656 70 D CB -0.820 39.971 40.800 -0.015 0.000 1.050 70 D HN 0.518 nan 8.370 nan 0.000 0.426 71 K N -2.000 118.397 120.400 -0.005 0.000 3.407 71 K HA -0.262 4.058 4.320 0.000 0.000 0.312 71 K C 1.448 178.046 176.600 -0.003 0.000 1.302 71 K CA 1.375 57.661 56.287 -0.002 0.000 0.931 71 K CB -1.677 30.821 32.500 -0.002 0.000 1.257 71 K HN 0.558 nan 8.250 nan 0.000 0.454 72 R N 0.603 121.100 120.500 -0.006 0.000 2.115 72 R HA -0.024 4.317 4.340 0.000 0.000 0.226 72 R C 1.316 177.614 176.300 -0.004 0.000 1.100 72 R CA 1.524 57.620 56.100 -0.007 0.000 0.980 72 R CB 0.135 30.429 30.300 -0.010 0.000 0.875 72 R HN 0.262 nan 8.270 nan 0.000 0.445 73 V N -3.038 116.875 119.914 -0.001 0.000 3.078 73 V HA 0.534 4.655 4.120 0.000 0.000 0.311 73 V C -2.886 173.223 176.094 0.025 0.000 1.138 73 V CA -3.256 59.050 62.300 0.010 0.000 1.007 73 V CB 2.246 34.067 31.823 -0.002 0.000 1.045 73 V HN -0.189 nan 8.190 nan 0.000 0.432 74 P HA 0.358 nan 4.420 nan 0.000 0.271 74 P C -0.836 176.481 177.300 0.028 0.000 1.216 74 P CA -0.056 63.100 63.100 0.094 0.000 0.776 74 P CB 0.915 32.778 31.700 0.271 0.000 0.881 75 V N 5.164 125.079 119.914 0.003 0.000 2.347 75 V HA 0.329 4.449 4.120 0.000 0.000 0.280 75 V C 0.273 176.307 176.094 -0.100 0.000 1.021 75 V CA -0.305 61.964 62.300 -0.052 0.000 0.847 75 V CB 0.806 32.611 31.823 -0.030 0.000 0.990 75 V HN 0.383 nan 8.190 nan 0.000 0.444 76 I N 4.513 124.971 120.570 -0.187 0.000 2.330 76 I HA 0.618 4.788 4.170 0.000 0.000 0.289 76 I C 0.547 176.506 176.117 -0.262 0.000 1.001 76 I CA -0.400 60.744 61.300 -0.261 0.000 1.193 76 I CB 1.576 39.316 38.000 -0.434 0.000 1.345 76 I HN 0.640 nan 8.210 nan 0.000 0.461 77 A N 4.512 127.131 122.820 -0.335 0.000 2.328 77 A HA 0.588 4.908 4.320 0.000 0.000 0.284 77 A C 0.772 178.172 177.584 -0.307 0.000 1.160 77 A CA -0.446 51.269 52.037 -0.537 0.000 0.818 77 A CB 0.514 18.811 19.000 -1.173 0.000 1.087 77 A HN 0.890 nan 8.150 nan 0.000 0.504 78 G N 1.875 110.605 108.800 -0.117 0.000 2.916 78 G HA2 0.323 4.284 3.960 0.000 0.000 0.280 78 G HA3 0.323 4.284 3.960 0.000 0.000 0.280 78 G C 0.863 175.847 174.900 0.140 0.000 0.758 78 G CA 0.533 45.659 45.100 0.043 0.000 1.993 78 G HN 0.978 nan 8.290 nan 0.000 0.564 79 T N -0.741 113.864 114.554 0.084 0.000 3.081 79 T HA 0.192 4.542 4.350 0.000 0.000 0.255 79 T C 1.340 176.143 174.700 0.171 0.000 1.113 79 T CA 0.258 62.449 62.100 0.153 0.000 1.082 79 T CB 0.555 69.469 68.868 0.077 0.000 0.939 79 T HN 0.359 nan 8.240 nan 0.000 0.506 80 G N 1.375 110.288 108.800 0.189 0.000 2.415 80 G HA2 0.497 4.457 3.960 0.000 0.000 0.269 80 G HA3 0.497 4.457 3.960 0.000 0.000 0.269 80 G C -0.100 174.951 174.900 0.251 0.000 1.209 80 G CA -0.083 45.147 45.100 0.215 0.000 0.835 80 G HN 0.596 nan 8.290 nan 0.000 0.534 81 S N -0.400 115.426 115.700 0.209 0.000 2.921 81 S HA 0.315 4.786 4.470 0.000 0.000 0.315 81 S C 0.833 175.360 174.600 -0.121 0.000 1.087 81 S CA -0.343 57.966 58.200 0.181 0.000 0.877 81 S CB 1.044 64.367 63.200 0.206 0.000 1.340 81 S HN 0.730 nan 8.310 nan 0.000 0.622 82 N N 0.070 118.505 118.700 -0.443 0.000 2.314 82 N HA 0.078 4.818 4.740 0.000 0.000 0.200 82 N C -0.213 175.162 175.510 -0.224 0.000 1.135 82 N CA -0.309 52.414 53.050 -0.545 0.000 0.835 82 N CB -0.150 37.851 38.487 -0.810 0.000 0.989 82 N HN 0.438 nan 8.380 nan 0.000 0.478 83 N N 0.592 119.263 118.700 -0.049 0.000 2.491 83 N HA 0.152 4.892 4.740 0.000 0.000 0.274 83 N C 0.178 175.743 175.510 0.092 0.000 1.023 83 N CA -0.338 52.730 53.050 0.030 0.000 0.902 83 N CB 1.837 40.356 38.487 0.054 0.000 1.267 83 N HN -0.099 nan 8.380 nan 0.000 0.503 84 T N 2.086 116.703 114.554 0.105 0.000 2.708 84 T HA -0.103 4.247 4.350 0.000 0.000 0.266 84 T C 1.014 175.634 174.700 -0.133 0.000 1.037 84 T CA 1.526 63.630 62.100 0.007 0.000 1.146 84 T CB -0.351 68.491 68.868 -0.044 0.000 0.865 84 T HN 0.617 nan 8.240 nan 0.000 0.435 85 H N 1.049 120.128 119.070 0.015 0.000 2.353 85 H HA 0.177 4.734 4.556 0.001 0.000 0.300 85 H C 2.465 177.805 175.328 0.020 0.000 1.090 85 H CA 1.314 57.368 56.048 0.009 0.000 1.327 85 H CB -0.386 29.382 29.762 0.011 0.000 1.383 85 H HN 0.377 nan 8.280 nan 0.000 0.508 86 A N 0.068 122.964 122.820 0.126 0.000 1.940 86 A HA -0.206 4.114 4.320 0.000 0.000 0.219 86 A C 2.433 180.062 177.584 0.075 0.000 1.176 86 A CA 1.930 54.024 52.037 0.095 0.000 0.631 86 A CB -0.646 18.409 19.000 0.092 0.000 0.814 86 A HN 0.384 nan 8.150 nan 0.000 0.446 87 S N -0.219 115.512 115.700 0.052 0.000 2.383 87 S HA -0.077 4.393 4.470 0.000 0.000 0.227 87 S C 1.785 176.386 174.600 0.001 0.000 1.026 87 S CA 1.320 59.541 58.200 0.035 0.000 0.981 87 S CB -0.459 62.743 63.200 0.004 0.000 0.818 87 S HN 0.549 nan 8.310 nan 0.000 0.472 88 I N 1.948 122.493 120.570 -0.041 0.000 2.179 88 I HA -0.217 3.953 4.170 0.000 0.000 0.242 88 I C 2.005 178.136 176.117 0.023 0.000 1.088 88 I CA 1.244 62.523 61.300 -0.035 0.000 1.357 88 I CB -0.451 37.504 38.000 -0.075 0.000 1.051 88 I HN 0.175 nan 8.210 nan 0.000 0.409 89 D N 0.593 121.023 120.400 0.050 0.000 2.123 89 D HA -0.183 4.457 4.640 0.000 0.000 0.196 89 D C 1.980 178.325 176.300 0.075 0.000 0.992 89 D CA 1.188 55.226 54.000 0.064 0.000 0.833 89 D CB -0.283 40.560 40.800 0.071 0.000 0.954 89 D HN 0.192 nan 8.370 nan 0.000 0.455 90 L N 0.573 121.849 121.223 0.089 0.000 2.131 90 L HA -0.032 4.308 4.340 0.000 0.000 0.206 90 L C 2.119 179.070 176.870 0.135 0.000 1.087 90 L CA 1.562 56.483 54.840 0.135 0.000 0.767 90 L CB -0.789 41.368 42.059 0.164 0.000 0.917 90 L HN -0.096 nan 8.230 nan 0.000 0.441 91 T N -0.115 114.488 114.554 0.081 0.000 2.746 91 T HA -0.137 4.213 4.350 0.000 0.000 0.267 91 T C 1.858 176.583 174.700 0.042 0.000 1.039 91 T CA 1.317 63.443 62.100 0.044 0.000 1.142 91 T CB -0.086 68.791 68.868 0.015 0.000 0.866 91 T HN 0.280 nan 8.240 nan 0.000 0.444 92 K N 1.500 121.927 120.400 0.045 0.000 2.026 92 K HA -0.061 4.260 4.320 0.000 0.000 0.208 92 K C 2.278 178.914 176.600 0.060 0.000 1.048 92 K CA 1.238 57.551 56.287 0.043 0.000 0.929 92 K CB -0.278 32.247 32.500 0.042 0.000 0.713 92 K HN 0.343 nan 8.250 nan 0.000 0.439 93 K N 0.766 121.217 120.400 0.085 0.000 2.057 93 K HA -0.071 4.249 4.320 0.000 0.000 0.207 93 K C 2.276 178.960 176.600 0.140 0.000 1.049 93 K CA 1.243 57.594 56.287 0.107 0.000 0.931 93 K CB -0.209 32.363 32.500 0.120 0.000 0.714 93 K HN 0.144 nan 8.250 nan 0.000 0.440 94 A N 0.867 123.784 122.820 0.162 0.000 1.933 94 A HA -0.164 4.156 4.320 0.000 0.000 0.218 94 A C 2.191 179.802 177.584 0.045 0.000 1.175 94 A CA 2.025 54.136 52.037 0.123 0.000 0.628 94 A CB -0.988 17.948 19.000 -0.106 0.000 0.814 94 A HN 0.256 nan 8.150 nan 0.000 0.444 95 T N 0.150 114.722 114.554 0.030 0.000 2.684 95 T HA -0.129 4.221 4.350 0.000 0.000 0.267 95 T C 1.756 176.476 174.700 0.032 0.000 1.036 95 T CA 1.553 63.664 62.100 0.019 0.000 1.148 95 T CB -0.253 68.625 68.868 0.017 0.000 0.863 95 T HN 0.475 nan 8.240 nan 0.000 0.436 96 E N 1.044 121.271 120.200 0.046 0.000 2.204 96 E HA -0.063 4.287 4.350 0.000 0.000 0.195 96 E C 2.354 178.987 176.600 0.054 0.000 0.990 96 E CA 0.777 57.204 56.400 0.046 0.000 0.821 96 E CB -0.473 29.256 29.700 0.048 0.000 0.750 96 E HN 0.576 nan 8.360 nan 0.000 0.477 97 V N -2.509 117.449 119.914 0.074 0.000 3.623 97 V HA 0.364 4.484 4.120 0.000 0.000 0.271 97 V C 1.167 177.297 176.094 0.061 0.000 1.248 97 V CA 0.802 63.151 62.300 0.081 0.000 1.156 97 V CB -0.368 31.531 31.823 0.127 0.000 0.870 97 V HN 0.218 nan 8.190 nan 0.000 0.453 98 G N 0.528 109.352 108.800 0.041 0.000 2.142 98 G HA2 -0.170 3.790 3.960 0.000 0.000 0.225 98 G HA3 -0.170 3.790 3.960 0.000 0.000 0.225 98 G C 0.129 175.038 174.900 0.015 0.000 1.015 98 G CA 0.359 45.474 45.100 0.026 0.000 0.716 98 G HN 1.776 nan 8.290 nan 0.000 0.508 99 V N -2.745 117.170 119.914 0.001 0.000 3.237 99 V HA 0.493 4.614 4.120 0.000 0.000 0.305 99 V C 1.119 177.203 176.094 -0.017 0.000 1.096 99 V CA 0.742 63.023 62.300 -0.032 0.000 1.130 99 V CB 1.025 32.779 31.823 -0.114 0.000 1.048 99 V HN 0.127 nan 8.190 nan 0.000 0.484 100 D N 1.369 121.764 120.400 -0.008 0.000 2.366 100 D HA 0.444 5.084 4.640 0.000 0.000 0.205 100 D C 0.587 176.921 176.300 0.056 0.000 1.022 100 D CA 1.412 55.431 54.000 0.032 0.000 0.868 100 D CB 1.155 41.993 40.800 0.063 0.000 0.953 100 D HN 0.977 nan 8.370 nan 0.000 0.514 101 A N 0.307 123.137 122.820 0.017 0.000 2.566 101 A HA 0.538 4.858 4.320 0.000 0.000 0.290 101 A C -1.258 176.282 177.584 -0.073 0.000 1.071 101 A CA -0.695 51.360 52.037 0.029 0.000 0.658 101 A CB 1.289 20.387 19.000 0.163 0.000 1.285 101 A HN -0.026 nan 8.150 nan 0.000 0.427 102 V N -1.659 118.218 119.914 -0.061 0.000 2.914 102 V HA 0.900 5.021 4.120 0.000 0.000 0.314 102 V C -0.286 175.762 176.094 -0.076 0.000 1.084 102 V CA -0.751 61.491 62.300 -0.097 0.000 0.963 102 V CB 1.803 33.590 31.823 -0.061 0.000 1.025 102 V HN 1.276 nan 8.190 nan 0.000 0.432 103 M N 4.025 123.581 119.600 -0.073 0.000 2.383 103 M HA 0.701 5.181 4.480 0.000 0.000 0.325 103 M C -2.085 174.277 176.300 0.105 0.000 1.092 103 M CA -0.674 54.608 55.300 -0.031 0.000 0.961 103 M CB 1.736 34.269 32.600 -0.112 0.000 1.672 103 M HN 0.775 nan 8.290 nan 0.000 0.438 104 L N 5.623 126.961 121.223 0.192 0.000 2.372 104 L HA 0.532 4.872 4.340 0.000 0.000 0.274 104 L C -0.536 176.644 176.870 0.516 0.000 0.988 104 L CA -0.921 54.133 54.840 0.356 0.000 0.833 104 L CB 1.755 44.070 42.059 0.427 0.000 1.236 104 L HN 0.521 nan 8.230 nan 0.000 0.410 105 V N 3.333 123.532 119.914 0.476 0.000 2.775 105 V HA 0.523 4.643 4.120 0.000 0.000 0.299 105 V C 0.796 177.119 176.094 0.381 0.000 1.062 105 V CA -0.380 62.126 62.300 0.343 0.000 1.063 105 V CB 1.688 33.652 31.823 0.235 0.000 0.994 105 V HN 0.879 nan 8.190 nan 0.000 0.483 106 A N 7.914 130.911 122.820 0.295 0.000 2.566 106 A HA 0.336 4.656 4.320 0.000 0.000 0.245 106 A C -2.286 175.262 177.584 -0.060 0.000 1.056 106 A CA -0.726 51.426 52.037 0.192 0.000 0.757 106 A CB -0.629 18.458 19.000 0.146 0.000 0.979 106 A HN 0.791 nan 8.150 nan 0.000 0.508 107 P HA 0.111 nan 4.420 nan 0.000 0.260 107 P C -0.676 176.433 177.300 -0.317 0.000 1.185 107 P CA 0.766 63.562 63.100 -0.506 0.000 0.763 107 P CB -0.077 31.251 31.700 -0.620 0.000 0.776 108 Y N 2.495 122.778 120.300 -0.029 0.000 2.334 108 Y HA 0.309 4.859 4.550 0.001 0.000 0.325 108 Y C 1.631 177.601 175.900 0.116 0.000 1.308 108 Y CA -1.027 57.090 58.100 0.028 0.000 1.389 108 Y CB -0.158 38.327 38.460 0.041 0.000 1.328 108 Y HN 0.471 nan 8.280 nan 0.000 0.532 109 Y N 0.892 121.284 120.300 0.153 0.000 2.769 109 Y HA -0.473 4.077 4.550 0.000 0.000 0.487 109 Y C 1.334 177.238 175.900 0.006 0.000 1.131 109 Y CA 2.522 60.679 58.100 0.096 0.000 2.888 109 Y CB -1.640 36.927 38.460 0.178 0.000 0.920 109 Y HN 0.849 nan 8.280 nan 0.000 0.553 110 N N 1.284 119.932 118.700 -0.087 0.000 2.398 110 N HA 0.046 4.787 4.740 0.000 0.000 0.188 110 N C -0.196 175.215 175.510 -0.165 0.000 1.122 110 N CA 0.988 53.918 53.050 -0.201 0.000 0.866 110 N CB -0.228 38.181 38.487 -0.130 0.000 0.970 110 N HN 0.570 nan 8.380 nan 0.000 0.462 111 K N 0.508 120.831 120.400 -0.129 0.000 3.419 111 K HA -0.113 4.208 4.320 0.000 0.000 0.272 111 K C -2.107 174.435 176.600 -0.097 0.000 0.973 111 K CA 0.400 56.628 56.287 -0.098 0.000 0.749 111 K CB -1.412 31.035 32.500 -0.088 0.000 1.403 111 K HN 0.471 nan 8.250 nan 0.000 0.456 112 P HA 0.018 nan 4.420 nan 0.000 0.272 112 P C 0.255 177.518 177.300 -0.062 0.000 1.240 112 P CA -0.244 62.790 63.100 -0.109 0.000 0.791 112 P CB 0.775 32.369 31.700 -0.176 0.000 0.978 113 S N 0.444 116.122 115.700 -0.037 0.000 2.655 113 S HA 0.071 4.541 4.470 0.000 0.000 0.265 113 S C 1.386 175.996 174.600 0.017 0.000 1.240 113 S CA -0.510 57.685 58.200 -0.009 0.000 0.986 113 S CB 0.372 63.570 63.200 -0.003 0.000 0.985 113 S HN 0.384 nan 8.310 nan 0.000 0.562 114 Q N 0.493 120.315 119.800 0.037 0.000 2.096 114 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 114 Q C 2.019 178.087 176.000 0.112 0.000 0.982 114 Q CA 2.118 57.966 55.803 0.075 0.000 0.850 114 Q CB -0.715 28.056 28.738 0.056 0.000 0.901 114 Q HN 0.938 nan 8.270 nan 0.000 0.422 115 E N 0.069 120.317 120.200 0.080 0.000 2.107 115 E HA -0.076 4.274 4.350 0.000 0.000 0.191 115 E C 1.946 178.631 176.600 0.141 0.000 0.982 115 E CA 1.313 57.782 56.400 0.114 0.000 0.809 115 E CB -0.630 29.103 29.700 0.056 0.000 0.756 115 E HN 0.358 nan 8.360 nan 0.000 0.459 116 G N 0.375 109.215 108.800 0.068 0.000 2.418 116 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 116 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 116 G C 1.630 176.536 174.900 0.010 0.000 1.158 116 G CA 1.042 46.158 45.100 0.026 0.000 0.771 116 G HN 0.258 nan 8.290 nan 0.000 0.545 117 M N -1.052 118.558 119.600 0.018 0.000 2.200 117 M HA 0.047 4.527 4.480 0.000 0.000 0.265 117 M C 2.353 178.755 176.300 0.171 0.000 1.066 117 M CA 0.956 56.239 55.300 -0.028 0.000 1.127 117 M CB -0.337 32.313 32.600 0.083 0.000 1.379 117 M HN 0.324 nan 8.290 nan 0.000 0.420 118 Y N 1.751 122.143 120.300 0.154 0.000 2.114 118 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 118 Y C 2.509 178.488 175.900 0.132 0.000 1.165 118 Y CA 1.864 60.067 58.100 0.172 0.000 1.148 118 Y CB -0.191 38.328 38.460 0.099 0.000 0.972 118 Y HN 0.219 nan 8.280 nan 0.000 0.504 119 Q N -1.140 118.698 119.800 0.064 0.000 2.123 119 Q HA -0.199 4.142 4.340 0.000 0.000 0.199 119 Q C 2.165 178.110 176.000 -0.092 0.000 0.966 119 Q CA 1.809 57.590 55.803 -0.037 0.000 0.845 119 Q CB -0.720 28.056 28.738 0.063 0.000 0.907 119 Q HN 0.740 nan 8.270 nan 0.000 0.439 120 H N 0.168 119.121 119.070 -0.195 0.000 2.270 120 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 120 H C 1.590 176.763 175.328 -0.259 0.000 1.077 120 H CA 1.844 57.715 56.048 -0.295 0.000 1.294 120 H CB -0.254 29.222 29.762 -0.476 0.000 1.371 120 H HN 0.074 nan 8.280 nan 0.000 0.491 121 F N 1.069 120.943 119.950 -0.127 0.000 2.186 121 F HA -0.039 4.489 4.527 0.002 0.000 0.299 121 F C 2.681 178.335 175.800 -0.243 0.000 1.090 121 F CA 1.524 59.408 58.000 -0.193 0.000 1.307 121 F CB -0.577 38.391 39.000 -0.054 0.000 1.019 121 F HN 0.224 nan 8.300 nan 0.000 0.489 122 K N 0.551 120.864 120.400 -0.145 0.000 2.032 122 K HA -0.173 4.147 4.320 0.000 0.000 0.209 122 K C 2.220 178.731 176.600 -0.148 0.000 1.048 122 K CA 1.459 57.608 56.287 -0.229 0.000 0.927 122 K CB -0.325 31.910 32.500 -0.442 0.000 0.712 122 K HN 0.182 nan 8.250 nan 0.000 0.441 123 A N 0.833 123.553 122.820 -0.166 0.000 1.968 123 A HA -0.041 4.279 4.320 0.000 0.000 0.217 123 A C 2.031 179.524 177.584 -0.153 0.000 1.169 123 A CA 1.150 53.096 52.037 -0.151 0.000 0.638 123 A CB -0.388 18.500 19.000 -0.187 0.000 0.812 123 A HN 0.353 nan 8.150 nan 0.000 0.446 124 I N -0.396 120.061 120.570 -0.187 0.000 2.286 124 I HA -0.175 3.996 4.170 0.000 0.000 0.245 124 I C 2.898 178.975 176.117 -0.066 0.000 1.104 124 I CA 0.910 62.122 61.300 -0.147 0.000 1.397 124 I CB -0.274 37.613 38.000 -0.189 0.000 1.072 124 I HN 0.305 nan 8.210 nan 0.000 0.417 125 A N 0.461 123.256 122.820 -0.042 0.000 1.972 125 A HA -0.221 4.099 4.320 0.000 0.000 0.219 125 A C 2.133 179.706 177.584 -0.018 0.000 1.169 125 A CA 1.643 53.672 52.037 -0.013 0.000 0.635 125 A CB -0.574 18.425 19.000 -0.002 0.000 0.810 125 A HN 0.460 nan 8.150 nan 0.000 0.446 126 E N 0.148 120.328 120.200 -0.033 0.000 2.347 126 E HA -0.090 4.260 4.350 0.000 0.000 0.196 126 E C 1.977 178.566 176.600 -0.017 0.000 1.008 126 E CA 0.900 57.286 56.400 -0.022 0.000 0.852 126 E CB -0.076 29.607 29.700 -0.028 0.000 0.783 126 E HN 0.797 nan 8.360 nan 0.000 0.505 127 S N -0.506 115.179 115.700 -0.025 0.000 2.562 127 S HA -0.008 4.462 4.470 0.000 0.000 0.221 127 S C 0.803 175.401 174.600 -0.003 0.000 0.975 127 S CA 0.139 58.330 58.200 -0.015 0.000 0.918 127 S CB 0.444 63.629 63.200 -0.025 0.000 0.772 127 S HN 0.044 nan 8.310 nan 0.000 0.531 128 T N 1.455 116.008 114.554 -0.002 0.000 2.916 128 T HA 0.540 4.891 4.350 0.000 0.000 0.305 128 T C -2.690 172.014 174.700 0.007 0.000 1.119 128 T CA -1.606 60.497 62.100 0.004 0.000 1.008 128 T CB 2.069 70.939 68.868 0.003 0.000 1.129 128 T HN -0.099 nan 8.240 nan 0.000 0.480 129 P HA 0.229 nan 4.420 nan 0.000 0.245 129 P C 0.443 177.750 177.300 0.012 0.000 1.206 129 P CA -0.001 63.105 63.100 0.010 0.000 0.781 129 P CB 0.159 31.864 31.700 0.009 0.000 0.994 130 L N 1.034 122.265 121.223 0.012 0.000 2.473 130 L HA 0.204 4.545 4.340 0.000 0.000 0.268 130 L C -1.956 174.931 176.870 0.028 0.000 1.215 130 L CA -2.066 52.784 54.840 0.017 0.000 0.823 130 L CB -0.705 41.361 42.059 0.012 0.000 1.099 130 L HN -0.216 nan 8.230 nan 0.000 0.483 131 P HA 0.017 nan 4.420 nan 0.000 0.266 131 P C -0.949 176.399 177.300 0.081 0.000 1.195 131 P CA 0.077 63.217 63.100 0.067 0.000 0.768 131 P CB 0.621 32.376 31.700 0.091 0.000 0.838 132 V N 4.718 124.678 119.914 0.078 0.000 2.495 132 V HA 0.456 4.576 4.120 0.000 0.000 0.298 132 V C 0.009 176.139 176.094 0.061 0.000 1.031 132 V CA -0.538 61.795 62.300 0.055 0.000 0.871 132 V CB 1.703 33.551 31.823 0.043 0.000 0.988 132 V HN 0.547 nan 8.190 nan 0.000 0.432 133 M N 5.769 125.378 119.600 0.015 0.000 2.167 133 M HA 0.565 5.045 4.480 0.000 0.000 0.333 133 M C -1.045 175.241 176.300 -0.024 0.000 1.030 133 M CA -0.530 54.760 55.300 -0.018 0.000 0.963 133 M CB 1.076 33.599 32.600 -0.129 0.000 1.589 133 M HN 0.536 nan 8.290 nan 0.000 0.431 134 L N 4.336 125.535 121.223 -0.040 0.000 2.473 134 L HA 0.207 4.547 4.340 0.000 0.000 0.268 134 L C -0.921 176.003 176.870 0.090 0.000 1.215 134 L CA -0.327 54.442 54.840 -0.118 0.000 0.823 134 L CB 0.166 42.084 42.059 -0.236 0.000 1.099 134 L HN 0.608 nan 8.230 nan 0.000 0.483 135 Y N 2.377 122.666 120.300 -0.018 0.000 2.333 135 Y HA 0.339 4.889 4.550 0.001 0.000 0.324 135 Y C -0.753 175.211 175.900 0.108 0.000 1.033 135 Y CA -1.904 56.228 58.100 0.054 0.000 1.224 135 Y CB 1.069 39.571 38.460 0.071 0.000 1.120 135 Y HN 0.578 nan 8.280 nan 0.000 0.457 136 N N 4.124 122.954 118.700 0.217 0.000 2.419 136 N HA 0.494 5.234 4.740 0.000 0.000 0.264 136 N C -1.638 173.879 175.510 0.012 0.000 1.031 136 N CA -0.082 53.017 53.050 0.082 0.000 0.951 136 N CB 1.419 39.974 38.487 0.113 0.000 1.101 136 N HN 0.448 nan 8.380 nan 0.000 0.488 137 V N 7.170 127.021 119.914 -0.105 0.000 2.850 137 V HA 0.327 4.447 4.120 0.000 0.000 0.284 137 V C -1.877 174.189 176.094 -0.046 0.000 0.940 137 V CA -1.204 61.034 62.300 -0.104 0.000 1.131 137 V CB 1.303 32.921 31.823 -0.341 0.000 1.024 137 V HN 0.701 nan 8.190 nan 0.000 0.513 138 P HA -0.082 nan 4.420 nan 0.000 0.218 138 P C 1.423 178.732 177.300 0.015 0.000 1.146 138 P CA 1.708 64.816 63.100 0.012 0.000 0.813 138 P CB 0.140 31.852 31.700 0.020 0.000 0.778 139 G N -0.731 108.077 108.800 0.013 0.000 2.848 139 G HA2 -0.102 3.859 3.960 0.000 0.000 0.208 139 G HA3 -0.102 3.859 3.960 0.000 0.000 0.208 139 G C 1.610 176.525 174.900 0.025 0.000 1.152 139 G CA 0.035 45.146 45.100 0.017 0.000 0.789 139 G HN 0.297 nan 8.290 nan 0.000 0.531 140 R N -0.868 119.644 120.500 0.020 0.000 2.383 140 R HA 0.176 4.516 4.340 0.000 0.000 0.205 140 R C 1.846 178.182 176.300 0.060 0.000 0.875 140 R CA 0.360 56.476 56.100 0.027 0.000 1.039 140 R CB 0.327 30.631 30.300 0.006 0.000 1.267 140 R HN 0.167 nan 8.270 nan 0.000 0.635 141 S N 0.486 116.220 115.700 0.057 0.000 2.524 141 S HA 0.188 4.659 4.470 0.000 0.000 0.215 141 S C 1.007 175.648 174.600 0.067 0.000 0.986 141 S CA -0.017 58.245 58.200 0.104 0.000 0.911 141 S CB 0.334 63.580 63.200 0.077 0.000 0.805 141 S HN 0.217 nan 8.310 nan 0.000 0.501 142 I N -0.580 120.017 120.570 0.045 0.000 4.639 142 I HA -0.263 3.908 4.170 0.000 0.000 0.047 142 I C 0.959 177.088 176.117 0.020 0.000 0.623 142 I CA 1.298 62.616 61.300 0.030 0.000 0.827 142 I CB -2.317 35.699 38.000 0.028 0.000 0.758 142 I HN 0.340 nan 8.210 nan 0.000 0.158 143 V N 2.566 122.489 119.914 0.015 0.000 3.096 143 V HA 0.390 4.511 4.120 0.000 0.000 0.306 143 V C 0.349 176.459 176.094 0.027 0.000 1.088 143 V CA 0.171 62.479 62.300 0.013 0.000 1.129 143 V CB 1.160 32.983 31.823 -0.000 0.000 1.014 143 V HN 0.664 nan 8.190 nan 0.000 0.486 144 Q N 2.701 122.522 119.800 0.036 0.000 2.377 144 Q HA 0.678 5.019 4.340 0.000 0.000 0.271 144 Q C -0.979 175.066 176.000 0.076 0.000 1.077 144 Q CA -1.021 54.813 55.803 0.052 0.000 0.820 144 Q CB 2.246 31.010 28.738 0.044 0.000 1.347 144 Q HN 0.750 nan 8.270 nan 0.000 0.444 145 I N 3.088 123.721 120.570 0.105 0.000 2.421 145 I HA 0.066 4.236 4.170 0.000 0.000 0.291 145 I C 0.537 176.710 176.117 0.092 0.000 1.089 145 I CA -0.299 61.082 61.300 0.134 0.000 1.354 145 I CB 0.529 38.624 38.000 0.158 0.000 1.413 145 I HN 0.742 nan 8.210 nan 0.000 0.513 146 S N 4.901 120.648 115.700 0.079 0.000 2.576 146 S HA 0.111 4.581 4.470 0.000 0.000 0.272 146 S C 1.356 175.984 174.600 0.047 0.000 1.352 146 S CA -0.887 57.345 58.200 0.053 0.000 1.021 146 S CB 1.500 64.724 63.200 0.040 0.000 0.887 146 S HN 0.409 nan 8.310 nan 0.000 0.542 147 V N 1.663 121.596 119.914 0.033 0.000 2.250 147 V HA -0.252 3.868 4.120 0.000 0.000 0.253 147 V C 2.304 178.400 176.094 0.003 0.000 1.065 147 V CA 2.565 64.877 62.300 0.020 0.000 1.039 147 V CB -0.974 30.859 31.823 0.016 0.000 0.647 147 V HN 0.893 nan 8.190 nan 0.000 0.446 148 D N -0.581 119.820 120.400 0.002 0.000 2.144 148 D HA -0.119 4.522 4.640 0.000 0.000 0.199 148 D C 2.254 178.552 176.300 -0.003 0.000 0.984 148 D CA 1.756 55.748 54.000 -0.013 0.000 0.834 148 D CB -0.375 40.414 40.800 -0.018 0.000 0.955 148 D HN 0.459 nan 8.370 nan 0.000 0.465 149 T N 0.601 115.176 114.554 0.035 0.000 2.777 149 T HA -0.073 4.278 4.350 0.000 0.000 0.266 149 T C 2.311 177.063 174.700 0.086 0.000 1.040 149 T CA 0.584 62.741 62.100 0.095 0.000 1.141 149 T CB -0.263 68.697 68.868 0.153 0.000 0.868 149 T HN -0.030 nan 8.240 nan 0.000 0.444 150 V N 1.464 121.397 119.914 0.032 0.000 2.255 150 V HA -0.185 3.935 4.120 0.000 0.000 0.247 150 V C 2.687 178.681 176.094 -0.166 0.000 1.051 150 V CA 1.496 63.773 62.300 -0.039 0.000 1.018 150 V CB -0.878 30.943 31.823 -0.004 0.000 0.641 150 V HN 0.309 nan 8.190 nan 0.000 0.445 151 V N -0.190 119.639 119.914 -0.142 0.000 2.252 151 V HA -0.329 3.791 4.120 0.000 0.000 0.249 151 V C 2.589 178.609 176.094 -0.123 0.000 1.056 151 V CA 2.411 64.603 62.300 -0.179 0.000 1.022 151 V CB -0.835 30.924 31.823 -0.107 0.000 0.641 151 V HN 0.464 nan 8.190 nan 0.000 0.445 152 R N -0.540 119.940 120.500 -0.034 0.000 2.091 152 R HA -0.141 4.199 4.340 0.000 0.000 0.238 152 R C 2.280 178.664 176.300 0.140 0.000 1.136 152 R CA 1.561 57.684 56.100 0.038 0.000 0.959 152 R CB -0.439 29.867 30.300 0.009 0.000 0.856 152 R HN 0.432 nan 8.270 nan 0.000 0.437 153 L N 0.447 121.746 121.223 0.125 0.000 2.141 153 L HA -0.130 4.210 4.340 0.000 0.000 0.209 153 L C 2.513 179.363 176.870 -0.033 0.000 1.094 153 L CA 1.242 56.128 54.840 0.077 0.000 0.763 153 L CB -0.417 41.659 42.059 0.029 0.000 0.908 153 L HN 0.293 nan 8.230 nan 0.000 0.437 154 S N -0.734 114.834 115.700 -0.219 0.000 2.469 154 S HA -0.186 4.285 4.470 0.000 0.000 0.238 154 S C 1.545 176.079 174.600 -0.109 0.000 0.998 154 S CA 0.984 58.969 58.200 -0.358 0.000 0.957 154 S CB -0.335 62.248 63.200 -1.029 0.000 0.764 154 S HN 0.508 nan 8.310 nan 0.000 0.514 155 E N 0.466 120.632 120.200 -0.056 0.000 2.427 155 E HA 0.221 4.571 4.350 0.000 0.000 0.196 155 E C -0.020 176.599 176.600 0.032 0.000 1.028 155 E CA -0.005 56.393 56.400 -0.003 0.000 0.864 155 E CB -0.066 29.638 29.700 0.007 0.000 0.813 155 E HN 0.619 nan 8.360 nan 0.000 0.514 156 I N 1.687 122.282 120.570 0.042 0.000 2.496 156 I HA -0.067 4.103 4.170 0.000 0.000 0.285 156 I C 1.689 177.837 176.117 0.051 0.000 1.080 156 I CA 0.120 61.447 61.300 0.045 0.000 1.404 156 I CB 0.961 38.980 38.000 0.032 0.000 1.403 156 I HN 0.049 nan 8.210 nan 0.000 0.539 157 E N 4.737 124.962 120.200 0.042 0.000 2.070 157 E HA -0.273 4.078 4.350 0.000 0.000 0.197 157 E C 1.396 178.026 176.600 0.051 0.000 1.004 157 E CA 1.943 58.369 56.400 0.043 0.000 0.805 157 E CB 0.115 29.833 29.700 0.030 0.000 0.744 157 E HN 0.787 nan 8.360 nan 0.000 0.451 158 N N 0.261 118.989 118.700 0.047 0.000 2.322 158 N HA 0.004 4.744 4.740 0.000 0.000 0.194 158 N C -0.053 175.500 175.510 0.072 0.000 1.126 158 N CA 0.140 53.219 53.050 0.049 0.000 0.845 158 N CB 0.065 38.571 38.487 0.033 0.000 0.976 158 N HN 0.154 nan 8.380 nan 0.000 0.475 159 I N 1.881 122.510 120.570 0.098 0.000 2.291 159 I HA 0.063 4.234 4.170 0.000 0.000 0.290 159 I C 1.051 177.334 176.117 0.277 0.000 1.050 159 I CA -0.578 60.814 61.300 0.153 0.000 1.245 159 I CB 1.490 39.564 38.000 0.123 0.000 1.405 159 I HN -0.068 nan 8.210 nan 0.000 0.478 160 V N 2.820 122.854 119.914 0.200 0.000 3.604 160 V HA 0.669 4.790 4.120 0.000 0.000 0.277 160 V C 0.505 176.442 176.094 -0.262 0.000 1.399 160 V CA 0.304 62.669 62.300 0.109 0.000 1.034 160 V CB 0.357 32.194 31.823 0.025 0.000 0.824 160 V HN 0.629 nan 8.190 nan 0.000 0.439 161 A N -0.162 122.464 122.820 -0.322 0.000 2.602 161 A HA 0.898 5.219 4.320 0.000 0.000 0.290 161 A C -1.356 176.030 177.584 -0.330 0.000 1.114 161 A CA -0.227 51.461 52.037 -0.580 0.000 0.683 161 A CB 2.133 21.131 19.000 -0.003 0.000 1.281 161 A HN 0.557 nan 8.150 nan 0.000 0.416 165 A N 2.033 124.967 122.820 0.189 0.000 2.507 165 A HA 0.511 4.832 4.320 0.000 0.000 0.270 165 A C 1.675 179.309 177.584 0.084 0.000 1.318 165 A CA 0.497 52.624 52.037 0.150 0.000 0.924 165 A CB 0.045 19.199 19.000 0.256 0.000 1.061 165 A HN 0.472 nan 8.150 nan 0.000 0.516 166 G N -0.683 108.161 108.800 0.074 0.000 2.559 166 G HA2 0.257 4.217 3.960 0.000 0.000 0.216 166 G HA3 0.257 4.217 3.960 0.000 0.000 0.216 166 G C 1.280 176.196 174.900 0.028 0.000 1.126 166 G CA 0.549 45.677 45.100 0.046 0.000 0.778 166 G HN 1.610 nan 8.290 nan 0.000 0.543 167 G N -0.363 108.451 108.800 0.024 0.000 2.148 167 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 167 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 167 G C -0.081 174.824 174.900 0.009 0.000 0.981 167 G CA 0.451 45.555 45.100 0.006 0.000 0.670 167 G HN 0.685 nan 8.290 nan 0.000 0.528 168 D N -0.052 120.359 120.400 0.018 0.000 2.440 168 D HA 0.448 5.089 4.640 0.000 0.000 0.252 168 D C 1.562 177.872 176.300 0.017 0.000 1.180 168 D CA 0.038 54.047 54.000 0.015 0.000 0.894 168 D CB 1.273 42.084 40.800 0.019 0.000 1.111 168 D HN 0.534 nan 8.370 nan 0.000 0.544 169 V N 2.511 122.431 119.914 0.009 0.000 2.913 169 V HA -0.073 4.047 4.120 0.000 0.000 0.260 169 V C 1.924 178.023 176.094 0.009 0.000 1.098 169 V CA 0.875 63.178 62.300 0.006 0.000 1.121 169 V CB -0.750 31.067 31.823 -0.009 0.000 0.714 169 V HN 0.528 nan 8.190 nan 0.000 0.487 170 L N 1.482 122.711 121.223 0.010 0.000 2.109 170 L HA -0.066 4.274 4.340 0.000 0.000 0.207 170 L C 3.001 179.882 176.870 0.019 0.000 1.086 170 L CA 1.845 56.692 54.840 0.012 0.000 0.760 170 L CB -1.223 40.841 42.059 0.009 0.000 0.910 170 L HN 0.569 nan 8.230 nan 0.000 0.437 171 T N -2.458 112.110 114.554 0.023 0.000 2.777 171 T HA -0.186 4.164 4.350 0.000 0.000 0.266 171 T C 1.888 176.613 174.700 0.042 0.000 1.040 171 T CA 1.003 63.122 62.100 0.031 0.000 1.141 171 T CB -0.349 68.541 68.868 0.036 0.000 0.868 171 T HN 0.133 nan 8.240 nan 0.000 0.444 172 M N 1.247 120.873 119.600 0.043 0.000 2.082 172 M HA -0.144 4.336 4.480 0.000 0.000 0.258 172 M C 2.706 179.033 176.300 0.045 0.000 1.069 172 M CA 2.141 57.471 55.300 0.051 0.000 1.102 172 M CB -1.157 31.465 32.600 0.037 0.000 1.336 172 M HN 0.305 nan 8.290 nan 0.000 0.404 173 T N -0.264 114.307 114.554 0.029 0.000 2.699 173 T HA -0.238 4.112 4.350 0.000 0.000 0.268 173 T C 1.654 176.371 174.700 0.029 0.000 1.036 173 T CA 1.834 63.949 62.100 0.025 0.000 1.147 173 T CB -0.333 68.545 68.868 0.016 0.000 0.862 173 T HN 0.501 nan 8.240 nan 0.000 0.446 174 E N 0.108 120.326 120.200 0.029 0.000 2.152 174 E HA -0.038 4.312 4.350 0.000 0.000 0.192 174 E C 2.171 178.789 176.600 0.030 0.000 0.983 174 E CA 0.559 56.973 56.400 0.024 0.000 0.818 174 E CB -0.119 29.592 29.700 0.019 0.000 0.758 174 E HN 0.500 nan 8.360 nan 0.000 0.467 175 I N 0.890 121.489 120.570 0.049 0.000 2.202 175 I HA -0.283 3.887 4.170 0.000 0.000 0.242 175 I C 2.329 178.500 176.117 0.090 0.000 1.091 175 I CA 0.898 62.239 61.300 0.068 0.000 1.368 175 I CB -0.194 37.881 38.000 0.125 0.000 1.058 175 I HN 0.174 nan 8.210 nan 0.000 0.410 176 I N 0.541 121.168 120.570 0.094 0.000 2.163 176 I HA -0.338 3.833 4.170 0.000 0.000 0.243 176 I C 2.643 178.798 176.117 0.062 0.000 1.085 176 I CA 1.673 63.028 61.300 0.092 0.000 1.347 176 I CB -0.444 37.591 38.000 0.058 0.000 1.044 176 I HN 0.318 nan 8.210 nan 0.000 0.408 177 E N 1.376 121.600 120.200 0.039 0.000 2.051 177 E HA -0.235 4.116 4.350 0.000 0.000 0.192 177 E C 2.055 178.665 176.600 0.016 0.000 0.991 177 E CA 1.315 57.729 56.400 0.025 0.000 0.799 177 E CB 0.110 29.820 29.700 0.016 0.000 0.748 177 E HN 0.407 nan 8.360 nan 0.000 0.449 178 K N 0.213 120.617 120.400 0.006 0.000 2.366 178 K HA -0.006 4.314 4.320 0.000 0.000 0.198 178 K C 0.840 177.420 176.600 -0.033 0.000 1.044 178 K CA 0.884 57.163 56.287 -0.014 0.000 0.973 178 K CB 0.255 32.741 32.500 -0.023 0.000 0.767 178 K HN 0.223 nan 8.250 nan 0.000 0.475 179 T N -1.446 113.091 114.554 -0.028 0.000 2.934 179 T HA 0.592 4.943 4.350 0.000 0.000 0.283 179 T C 0.335 175.047 174.700 0.019 0.000 1.005 179 T CA -1.082 60.980 62.100 -0.064 0.000 1.041 179 T CB 1.732 70.519 68.868 -0.134 0.000 1.042 179 T HN 0.085 nan 8.240 nan 0.000 0.505 180 A N 1.205 124.041 122.820 0.025 0.000 2.455 180 A HA 0.221 4.541 4.320 0.000 0.000 0.244 180 A C 1.233 178.875 177.584 0.096 0.000 1.099 180 A CA -0.310 51.759 52.037 0.054 0.000 0.786 180 A CB -0.381 18.649 19.000 0.050 0.000 1.051 180 A HN 0.932 nan 8.150 nan 0.000 0.508 181 D N -0.074 120.367 120.400 0.067 0.000 2.312 181 D HA -0.089 4.552 4.640 0.000 0.000 0.211 181 D C 0.603 176.942 176.300 0.064 0.000 0.964 181 D CA 1.492 55.527 54.000 0.059 0.000 0.877 181 D CB -0.099 40.720 40.800 0.032 0.000 0.924 181 D HN 0.713 nan 8.370 nan 0.000 0.515 182 D N -0.655 119.793 120.400 0.080 0.000 2.336 182 D HA -0.062 4.578 4.640 0.000 0.000 0.228 182 D C -0.145 176.227 176.300 0.120 0.000 1.120 182 D CA -0.532 53.507 54.000 0.066 0.000 0.839 182 D CB -0.854 39.974 40.800 0.046 0.000 0.932 182 D HN 0.016 nan 8.370 nan 0.000 0.509 183 F N 1.753 121.707 119.950 0.008 0.000 2.385 183 F HA 0.582 5.109 4.527 0.000 0.000 0.360 183 F C -0.321 175.498 175.800 0.031 0.000 1.122 183 F CA -1.280 56.734 58.000 0.024 0.000 1.090 183 F CB 1.106 40.120 39.000 0.024 0.000 1.150 183 F HN 0.009 nan 8.300 nan 0.000 0.472 184 A N 5.932 128.462 122.820 -0.482 0.000 2.290 184 A HA 0.675 4.996 4.320 0.000 0.000 0.310 184 A C -1.229 176.162 177.584 -0.320 0.000 1.202 184 A CA -0.593 51.282 52.037 -0.271 0.000 0.837 184 A CB 0.754 19.719 19.000 -0.059 0.000 1.139 184 A HN 0.567 nan 8.150 nan 0.000 0.509 185 V N 3.419 123.214 119.914 -0.198 0.000 2.370 185 V HA 0.339 4.459 4.120 0.000 0.000 0.283 185 V C -0.976 175.009 176.094 -0.181 0.000 1.023 185 V CA -0.213 62.036 62.300 -0.085 0.000 0.857 185 V CB 0.609 32.445 31.823 0.021 0.000 0.985 185 V HN 0.800 nan 8.190 nan 0.000 0.443 186 Y N 2.073 122.353 120.300 -0.034 0.000 2.409 186 Y HA 0.466 5.017 4.550 0.000 0.000 0.339 186 Y C 0.823 176.720 175.900 -0.005 0.000 1.033 186 Y CA -0.194 57.893 58.100 -0.021 0.000 1.094 186 Y CB 2.076 40.514 38.460 -0.037 0.000 1.210 186 Y HN 0.614 nan 8.280 nan 0.000 0.456 187 S N 0.902 116.668 115.700 0.111 0.000 2.576 187 S HA 0.282 4.752 4.470 0.000 0.000 0.276 187 S C 0.983 175.645 174.600 0.103 0.000 1.339 187 S CA 0.049 58.298 58.200 0.083 0.000 1.039 187 S CB 0.413 63.640 63.200 0.044 0.000 0.902 187 S HN 0.971 nan 8.310 nan 0.000 0.516 188 G N 2.310 111.163 108.800 0.087 0.000 3.393 188 G HA2 0.251 4.211 3.960 0.000 0.000 0.255 188 G HA3 0.251 4.211 3.960 0.000 0.000 0.255 188 G C -0.471 174.460 174.900 0.052 0.000 1.097 188 G CA -0.317 44.828 45.100 0.075 0.000 0.780 188 G HN 0.693 nan 8.290 nan 0.000 0.540 189 D N 0.351 120.769 120.400 0.030 0.000 2.505 189 D HA 0.144 4.785 4.640 0.000 0.000 0.250 189 D C -0.073 176.230 176.300 0.004 0.000 1.164 189 D CA -0.490 53.500 54.000 -0.017 0.000 0.870 189 D CB 2.050 42.826 40.800 -0.040 0.000 1.160 189 D HN -0.144 nan 8.370 nan 0.000 0.549 190 D N 2.349 122.758 120.400 0.016 0.000 2.116 190 D HA -0.145 4.495 4.640 0.000 0.000 0.193 190 D C 1.968 178.286 176.300 0.030 0.000 0.998 190 D CA 1.130 55.156 54.000 0.043 0.000 0.836 190 D CB 0.227 41.077 40.800 0.084 0.000 0.951 190 D HN 0.593 nan 8.370 nan 0.000 0.449 191 G N 0.399 109.201 108.800 0.003 0.000 2.471 191 G HA2 -0.145 3.815 3.960 0.000 0.000 0.219 191 G HA3 -0.145 3.815 3.960 0.000 0.000 0.219 191 G C 1.622 176.573 174.900 0.086 0.000 1.125 191 G CA 0.075 45.176 45.100 0.001 0.000 0.775 191 G HN 0.269 nan 8.290 nan 0.000 0.548 192 L N 0.929 122.182 121.223 0.051 0.000 2.591 192 L HA 0.085 4.425 4.340 0.000 0.000 0.228 192 L C 2.635 179.517 176.870 0.019 0.000 1.133 192 L CA 0.026 54.894 54.840 0.046 0.000 0.880 192 L CB -0.358 41.710 42.059 0.014 0.000 1.033 192 L HN 0.071 nan 8.230 nan 0.000 0.450 193 T N 1.011 115.586 114.554 0.035 0.000 2.592 193 T HA -0.297 4.053 4.350 0.000 0.000 0.267 193 T C 1.825 176.473 174.700 -0.087 0.000 1.060 193 T CA 2.093 64.193 62.100 -0.000 0.000 1.167 193 T CB -0.259 68.625 68.868 0.028 0.000 0.863 193 T HN 0.210 nan 8.240 nan 0.000 0.431 194 L N 2.522 123.680 121.223 -0.108 0.000 2.027 194 L HA 0.026 4.366 4.340 0.000 0.000 0.206 194 L C -0.803 175.820 176.870 -0.412 0.000 1.074 194 L CA 1.826 56.456 54.840 -0.350 0.000 0.745 194 L CB -1.342 40.500 42.059 -0.361 0.000 0.898 194 L HN 0.158 nan 8.230 nan 0.000 0.433 195 P HA -0.070 nan 4.420 nan 0.000 0.219 195 P C 1.392 178.603 177.300 -0.147 0.000 1.150 195 P CA 1.744 64.720 63.100 -0.207 0.000 0.814 195 P CB -0.123 31.501 31.700 -0.127 0.000 0.787 196 A N -0.090 122.662 122.820 -0.114 0.000 1.898 196 A HA -0.109 4.211 4.320 0.000 0.000 0.216 196 A C 2.340 179.865 177.584 -0.099 0.000 1.181 196 A CA 1.594 53.585 52.037 -0.077 0.000 0.620 196 A CB -1.361 17.610 19.000 -0.048 0.000 0.819 196 A HN 0.070 nan 8.150 nan 0.000 0.442 197 M N -0.578 118.929 119.600 -0.155 0.000 2.175 197 M HA -0.113 4.367 4.480 0.000 0.000 0.264 197 M C 2.520 178.773 176.300 -0.078 0.000 1.063 197 M CA 1.162 56.383 55.300 -0.133 0.000 1.119 197 M CB -0.441 32.061 32.600 -0.164 0.000 1.377 197 M HN 0.488 nan 8.290 nan 0.000 0.415 198 A N 0.333 123.029 122.820 -0.206 0.000 1.958 198 A HA -0.162 4.159 4.320 0.000 0.000 0.221 198 A C 2.004 179.627 177.584 0.065 0.000 1.178 198 A CA 2.173 54.221 52.037 0.018 0.000 0.642 198 A CB -1.141 17.821 19.000 -0.063 0.000 0.816 198 A HN 0.495 nan 8.150 nan 0.000 0.453 199 V N -4.427 115.488 119.914 0.002 0.000 3.649 199 V HA 0.566 4.686 4.120 0.000 0.000 0.275 199 V C 1.196 177.299 176.094 0.016 0.000 1.281 199 V CA 0.940 63.248 62.300 0.014 0.000 1.143 199 V CB -0.526 31.297 31.823 -0.001 0.000 0.892 199 V HN 1.569 nan 8.190 nan 0.000 0.441 200 G N -0.515 108.293 108.800 0.013 0.000 2.175 200 G HA2 0.045 4.006 3.960 0.000 0.000 0.182 200 G HA3 0.045 4.006 3.960 0.000 0.000 0.182 200 G C 0.351 175.227 174.900 -0.039 0.000 1.003 200 G CA -0.014 45.089 45.100 0.004 0.000 0.666 200 G HN 1.532 nan 8.290 nan 0.000 0.506 201 A N 0.149 122.932 122.820 -0.062 0.000 2.483 201 A HA 0.626 4.946 4.320 0.000 0.000 0.238 201 A C 1.329 178.792 177.584 -0.203 0.000 1.070 201 A CA 1.397 53.357 52.037 -0.128 0.000 0.770 201 A CB 0.419 19.351 19.000 -0.113 0.000 1.008 201 A HN 0.539 nan 8.150 nan 0.000 0.497 202 K N 0.932 121.099 120.400 -0.389 0.000 2.148 202 K HA 0.174 4.494 4.320 0.000 0.000 0.204 202 K C 0.940 177.256 176.600 -0.474 0.000 1.050 202 K CA 1.533 57.520 56.287 -0.500 0.000 0.942 202 K CB -0.063 31.975 32.500 -0.770 0.000 0.724 202 K HN 1.132 nan 8.250 nan 0.000 0.446 203 G N -0.547 107.952 108.800 -0.502 0.000 2.455 203 G HA2 0.219 4.180 3.960 0.000 0.000 0.223 203 G HA3 0.219 4.180 3.960 0.000 0.000 0.223 203 G C -1.958 172.992 174.900 0.083 0.000 1.226 203 G CA -0.340 44.692 45.100 -0.114 0.000 0.948 203 G HN 0.107 nan 8.290 nan 0.000 0.478 204 I N 0.390 121.121 120.570 0.268 0.000 2.582 204 I HA 0.694 4.864 4.170 0.000 0.000 0.292 204 I C -0.670 175.547 176.117 0.168 0.000 1.066 204 I CA -1.109 60.308 61.300 0.195 0.000 1.053 204 I CB 2.177 40.231 38.000 0.090 0.000 1.241 204 I HN 0.459 nan 8.210 nan 0.000 0.421 205 V N 6.691 126.644 119.914 0.064 0.000 2.368 205 V HA 0.522 4.642 4.120 0.000 0.000 0.266 205 V C 0.275 176.352 176.094 -0.028 0.000 1.045 205 V CA -0.192 62.058 62.300 -0.083 0.000 0.899 205 V CB 0.510 32.205 31.823 -0.213 0.000 1.006 205 V HN 0.796 nan 8.190 nan 0.000 0.470 206 S N 3.530 119.217 115.700 -0.021 0.000 2.578 206 S HA 0.652 5.123 4.470 0.000 0.000 0.301 206 S C 0.449 175.094 174.600 0.076 0.000 1.091 206 S CA -0.543 57.678 58.200 0.035 0.000 1.032 206 S CB 2.149 65.363 63.200 0.023 0.000 1.064 206 S HN 0.326 nan 8.310 nan 0.000 0.508 207 V N 3.102 123.117 119.914 0.168 0.000 3.013 207 V HA 0.231 4.352 4.120 0.000 0.000 0.238 207 V C 2.455 178.723 176.094 0.289 0.000 1.161 207 V CA 1.082 63.541 62.300 0.265 0.000 1.170 207 V CB -0.750 31.230 31.823 0.261 0.000 0.917 207 V HN 0.936 nan 8.190 nan 0.000 0.478 208 A N 1.183 124.121 122.820 0.196 0.000 2.070 208 A HA -0.173 4.147 4.320 0.000 0.000 0.220 208 A C 2.346 180.004 177.584 0.124 0.000 1.159 208 A CA 1.900 54.027 52.037 0.150 0.000 0.656 208 A CB -0.618 18.456 19.000 0.122 0.000 0.800 208 A HN 0.690 nan 8.150 nan 0.000 0.453 209 S N -0.707 115.040 115.700 0.079 0.000 2.500 209 S HA -0.186 4.284 4.470 0.000 0.000 0.239 209 S C 1.541 176.142 174.600 0.002 0.000 0.989 209 S CA 1.032 59.235 58.200 0.005 0.000 0.951 209 S CB -0.936 62.227 63.200 -0.061 0.000 0.759 209 S HN 0.746 nan 8.310 nan 0.000 0.523 210 H N 0.853 119.961 119.070 0.064 0.000 2.491 210 H HA 0.050 4.606 4.556 0.000 0.000 0.290 210 H C 2.112 177.553 175.328 0.189 0.000 1.050 210 H CA 1.767 57.892 56.048 0.129 0.000 1.309 210 H CB 0.221 30.022 29.762 0.065 0.000 1.392 210 H HN 0.618 nan 8.280 nan 0.000 0.554 211 V N -1.418 118.633 119.914 0.228 0.000 3.480 211 V HA 0.145 4.266 4.120 0.000 0.000 0.263 211 V C 1.197 177.362 176.094 0.119 0.000 1.442 211 V CA 0.142 62.548 62.300 0.176 0.000 1.053 211 V CB 0.066 31.954 31.823 0.108 0.000 0.846 211 V HN 0.269 nan 8.190 nan 0.000 0.440 212 I N -1.699 118.921 120.570 0.084 0.000 3.241 212 I HA 0.693 4.863 4.170 0.000 0.000 0.333 212 I C 1.441 177.574 176.117 0.025 0.000 1.534 212 I CA 0.155 61.485 61.300 0.051 0.000 0.979 212 I CB 0.384 38.411 38.000 0.045 0.000 1.497 212 I HN -0.028 nan 8.210 nan 0.000 0.530 213 G N 1.830 110.631 108.800 0.002 0.000 2.422 213 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 213 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 213 G C 1.239 176.120 174.900 -0.032 0.000 1.146 213 G CA 0.881 45.962 45.100 -0.033 0.000 0.769 213 G HN 0.417 nan 8.290 nan 0.000 0.547 214 N N 0.985 119.664 118.700 -0.036 0.000 2.120 214 N HA -0.072 4.668 4.740 0.000 0.000 0.188 214 N C 2.158 177.667 175.510 -0.002 0.000 1.024 214 N CA 1.363 54.398 53.050 -0.025 0.000 0.852 214 N CB -0.306 38.165 38.487 -0.026 0.000 1.003 214 N HN 0.365 nan 8.380 nan 0.000 0.424 215 E N 0.535 120.741 120.200 0.009 0.000 2.106 215 E HA -0.020 4.331 4.350 0.000 0.000 0.192 215 E C 2.051 178.668 176.600 0.027 0.000 0.984 215 E CA 0.782 57.194 56.400 0.021 0.000 0.806 215 E CB -0.162 29.553 29.700 0.026 0.000 0.750 215 E HN 0.377 nan 8.360 nan 0.000 0.458 216 M N 0.205 119.819 119.600 0.024 0.000 2.067 216 M HA -0.213 4.268 4.480 0.000 0.000 0.260 216 M C 2.192 178.510 176.300 0.030 0.000 1.069 216 M CA 1.359 56.677 55.300 0.030 0.000 1.117 216 M CB -0.248 32.368 32.600 0.026 0.000 1.334 216 M HN 0.052 nan 8.290 nan 0.000 0.407 217 Q N 0.592 120.402 119.800 0.016 0.000 2.096 217 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 217 Q C 1.824 177.838 176.000 0.024 0.000 0.982 217 Q CA 1.766 57.578 55.803 0.016 0.000 0.850 217 Q CB -0.506 28.233 28.738 0.000 0.000 0.901 217 Q HN 0.649 nan 8.270 nan 0.000 0.422 218 E N 0.446 120.659 120.200 0.022 0.000 2.077 218 E HA -0.167 4.183 4.350 0.000 0.000 0.193 218 E C 2.009 178.635 176.600 0.043 0.000 0.989 218 E CA 0.909 57.324 56.400 0.025 0.000 0.800 218 E CB -0.205 29.508 29.700 0.022 0.000 0.746 218 E HN 0.279 nan 8.360 nan 0.000 0.452 219 M N 0.721 120.355 119.600 0.056 0.000 2.080 219 M HA -0.223 4.257 4.480 0.000 0.000 0.260 219 M C 2.184 178.552 176.300 0.112 0.000 1.068 219 M CA 1.667 57.018 55.300 0.086 0.000 1.109 219 M CB -0.097 32.555 32.600 0.086 0.000 1.342 219 M HN 0.104 nan 8.290 nan 0.000 0.405 220 I N 0.165 120.789 120.570 0.089 0.000 2.179 220 I HA -0.260 3.910 4.170 0.000 0.000 0.242 220 I C 2.639 178.834 176.117 0.130 0.000 1.088 220 I CA 1.291 62.660 61.300 0.116 0.000 1.357 220 I CB -0.616 37.428 38.000 0.072 0.000 1.051 220 I HN 0.382 nan 8.210 nan 0.000 0.409 221 A N 0.700 123.561 122.820 0.067 0.000 1.902 221 A HA -0.193 4.127 4.320 0.000 0.000 0.217 221 A C 2.545 180.132 177.584 0.005 0.000 1.181 221 A CA 1.925 53.979 52.037 0.028 0.000 0.623 221 A CB -0.928 18.076 19.000 0.008 0.000 0.818 221 A HN 0.438 nan 8.150 nan 0.000 0.443 222 A N -1.007 121.826 122.820 0.021 0.000 1.883 222 A HA -0.094 4.227 4.320 0.000 0.000 0.217 222 A C 2.066 179.609 177.584 -0.069 0.000 1.186 222 A CA 1.770 53.796 52.037 -0.019 0.000 0.624 222 A CB -0.795 18.217 19.000 0.019 0.000 0.822 222 A HN 0.731 nan 8.150 nan 0.000 0.444 223 F N 0.690 120.587 119.950 -0.088 0.000 2.069 223 F HA -0.231 4.296 4.527 0.001 0.000 0.298 223 F C 2.465 178.179 175.800 -0.143 0.000 1.113 223 F CA 2.383 60.325 58.000 -0.097 0.000 1.214 223 F CB -0.634 38.368 39.000 0.003 0.000 0.978 223 F HN 0.319 nan 8.300 nan 0.000 0.474 224 Q N -0.257 119.452 119.800 -0.152 0.000 2.297 224 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 224 Q C 2.003 177.837 176.000 -0.277 0.000 0.981 224 Q CA 1.165 56.840 55.803 -0.214 0.000 0.876 224 Q CB -0.377 28.347 28.738 -0.023 0.000 0.921 224 Q HN 0.540 nan 8.270 nan 0.000 0.446 225 A N -0.434 122.224 122.820 -0.270 0.000 2.275 225 A HA 0.337 4.658 4.320 0.000 0.000 0.212 225 A C 1.440 178.793 177.584 -0.383 0.000 1.201 225 A CA 0.626 52.512 52.037 -0.251 0.000 0.843 225 A CB -0.084 18.815 19.000 -0.169 0.000 0.873 225 A HN 0.410 nan 8.150 nan 0.000 0.492 226 G N -0.299 108.103 108.800 -0.664 0.000 2.143 226 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 226 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 226 G C -0.109 174.170 174.900 -1.035 0.000 0.991 226 G CA 0.349 44.788 45.100 -1.102 0.000 0.689 226 G HN 0.611 nan 8.290 nan 0.000 0.522 227 E N 0.157 119.992 120.200 -0.609 0.000 1.852 227 E HA 0.427 4.777 4.350 0.000 0.000 0.276 227 E C 0.980 177.455 176.600 -0.209 0.000 1.163 227 E CA -0.652 55.557 56.400 -0.318 0.000 1.117 227 E CB -0.145 29.461 29.700 -0.157 0.000 1.124 227 E HN 0.398 nan 8.360 nan 0.000 0.458 228 F N 1.070 121.027 119.950 0.012 0.000 2.146 228 F HA -0.106 4.422 4.527 0.000 0.000 0.298 228 F C 2.284 178.124 175.800 0.066 0.000 1.096 228 F CA 0.905 58.939 58.000 0.055 0.000 1.275 228 F CB -0.117 38.907 39.000 0.039 0.000 1.008 228 F HN 0.179 nan 8.300 nan 0.000 0.480 229 K N 0.885 121.415 120.400 0.217 0.000 2.097 229 K HA -0.175 4.145 4.320 0.000 0.000 0.205 229 K C 2.019 178.685 176.600 0.110 0.000 1.050 229 K CA 1.235 57.608 56.287 0.143 0.000 0.938 229 K CB -0.195 32.367 32.500 0.103 0.000 0.718 229 K HN 0.010 nan 8.250 nan 0.000 0.442 230 K N 0.165 120.614 120.400 0.082 0.000 2.025 230 K HA 0.006 4.326 4.320 0.000 0.000 0.207 230 K C 1.808 178.465 176.600 0.095 0.000 1.049 230 K CA 1.583 57.909 56.287 0.065 0.000 0.933 230 K CB -0.625 31.893 32.500 0.029 0.000 0.714 230 K HN 0.116 nan 8.250 nan 0.000 0.438 231 A N 0.546 123.441 122.820 0.125 0.000 1.908 231 A HA -0.247 4.074 4.320 0.000 0.000 0.218 231 A C 2.140 179.832 177.584 0.179 0.000 1.181 231 A CA 1.956 54.096 52.037 0.171 0.000 0.627 231 A CB -0.641 18.527 19.000 0.280 0.000 0.818 231 A HN 0.559 nan 8.150 nan 0.000 0.445 232 Q N -0.874 119.033 119.800 0.179 0.000 2.083 232 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 232 Q C 2.233 178.337 176.000 0.174 0.000 0.969 232 Q CA 1.574 57.485 55.803 0.180 0.000 0.838 232 Q CB -0.138 28.688 28.738 0.146 0.000 0.900 232 Q HN 0.712 nan 8.270 nan 0.000 0.436 233 K N 0.739 121.213 120.400 0.124 0.000 2.026 233 K HA -0.170 4.150 4.320 0.000 0.000 0.208 233 K C 1.892 178.541 176.600 0.083 0.000 1.048 233 K CA 1.134 57.474 56.287 0.090 0.000 0.929 233 K CB -0.059 32.482 32.500 0.068 0.000 0.713 233 K HN 0.172 nan 8.250 nan 0.000 0.439 234 L N -0.186 121.093 121.223 0.094 0.000 2.109 234 L HA -0.148 4.192 4.340 0.000 0.000 0.207 234 L C 2.594 179.513 176.870 0.082 0.000 1.086 234 L CA 1.306 56.192 54.840 0.076 0.000 0.760 234 L CB -0.567 41.536 42.059 0.074 0.000 0.910 234 L HN 0.370 nan 8.230 nan 0.000 0.437 235 H N 0.358 119.448 119.070 0.034 0.000 2.319 235 H HA -0.234 4.322 4.556 0.000 0.000 0.297 235 H C 2.275 177.616 175.328 0.022 0.000 1.097 235 H CA 2.072 58.132 56.048 0.021 0.000 1.285 235 H CB 0.032 29.805 29.762 0.017 0.000 1.368 235 H HN 0.314 nan 8.280 nan 0.000 0.495 236 Q N -0.683 119.081 119.800 -0.060 0.000 2.124 236 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 236 Q C 2.393 178.339 176.000 -0.090 0.000 0.977 236 Q CA 1.376 57.119 55.803 -0.100 0.000 0.850 236 Q CB -0.155 28.590 28.738 0.012 0.000 0.901 236 Q HN 0.437 nan 8.270 nan 0.000 0.429 237 L N 0.598 121.798 121.223 -0.040 0.000 2.017 237 L HA -0.168 4.172 4.340 0.000 0.000 0.208 237 L C 2.101 178.948 176.870 -0.037 0.000 1.073 237 L CA 1.363 56.191 54.840 -0.021 0.000 0.745 237 L CB -0.696 41.367 42.059 0.006 0.000 0.894 237 L HN 0.212 nan 8.230 nan 0.000 0.432 238 L N -1.020 120.170 121.223 -0.054 0.000 2.013 238 L HA -0.203 4.138 4.340 0.000 0.000 0.212 238 L C 2.389 179.212 176.870 -0.078 0.000 1.073 238 L CA 2.034 56.844 54.840 -0.050 0.000 0.753 238 L CB -0.795 41.242 42.059 -0.037 0.000 0.890 238 L HN 0.151 nan 8.230 nan 0.000 0.432 239 V N -0.500 119.303 119.914 -0.185 0.000 2.307 239 V HA -0.269 3.851 4.120 0.000 0.000 0.245 239 V C 2.764 178.822 176.094 -0.059 0.000 1.045 239 V CA 2.057 64.264 62.300 -0.155 0.000 1.024 239 V CB -0.610 31.057 31.823 -0.260 0.000 0.651 239 V HN 0.462 nan 8.190 nan 0.000 0.449 240 R N -0.373 120.096 120.500 -0.052 0.000 2.073 240 R HA -0.135 4.206 4.340 0.000 0.000 0.234 240 R C 2.238 178.545 176.300 0.011 0.000 1.134 240 R CA 1.669 57.761 56.100 -0.015 0.000 0.952 240 R CB -0.421 29.870 30.300 -0.015 0.000 0.850 240 R HN 0.382 nan 8.270 nan 0.000 0.433 241 V N 0.119 120.040 119.914 0.013 0.000 2.295 241 V HA -0.270 3.851 4.120 0.000 0.000 0.246 241 V C 2.136 178.270 176.094 0.067 0.000 1.049 241 V CA 2.333 64.653 62.300 0.033 0.000 1.024 241 V CB -0.578 31.264 31.823 0.032 0.000 0.648 241 V HN 0.487 nan 8.190 nan 0.000 0.447 242 T N -0.322 114.283 114.554 0.086 0.000 2.684 242 T HA -0.216 4.134 4.350 0.000 0.000 0.267 242 T C 1.656 176.508 174.700 0.253 0.000 1.036 242 T CA 1.815 64.025 62.100 0.183 0.000 1.148 242 T CB -0.427 68.516 68.868 0.125 0.000 0.863 242 T HN 0.477 nan 8.240 nan 0.000 0.436 243 D N 1.264 121.745 120.400 0.136 0.000 2.104 243 D HA -0.097 4.543 4.640 0.000 0.000 0.194 243 D C 2.489 178.870 176.300 0.135 0.000 0.994 243 D CA 1.650 55.728 54.000 0.131 0.000 0.830 243 D CB -0.614 40.222 40.800 0.060 0.000 0.959 243 D HN 0.512 nan 8.370 nan 0.000 0.452 244 S N -0.066 115.683 115.700 0.083 0.000 2.419 244 S HA -0.122 4.348 4.470 0.000 0.000 0.233 244 S C 1.718 176.328 174.600 0.018 0.000 1.016 244 S CA 0.515 58.742 58.200 0.045 0.000 0.974 244 S CB -0.215 62.998 63.200 0.020 0.000 0.786 244 S HN 0.070 nan 8.310 nan 0.000 0.492 245 L N -0.137 121.100 121.223 0.023 0.000 2.554 245 L HA 0.435 4.775 4.340 0.000 0.000 0.226 245 L C 0.571 177.196 176.870 -0.409 0.000 1.137 245 L CA 0.733 55.474 54.840 -0.165 0.000 0.863 245 L CB -1.069 40.891 42.059 -0.165 0.000 0.985 245 L HN 0.358 nan 8.230 nan 0.000 0.451 246 F N -2.362 117.586 119.950 -0.003 0.000 2.735 246 F HA 0.171 4.698 4.527 0.000 0.000 0.308 246 F C 1.666 177.466 175.800 -0.000 0.000 1.112 246 F CA -0.064 57.937 58.000 0.001 0.000 1.235 246 F CB 0.134 39.138 39.000 0.007 0.000 1.027 246 F HN -0.071 nan 8.300 nan 0.000 0.528 247 M N 0.149 119.800 119.600 0.085 0.000 2.619 247 M HA 0.268 4.748 4.480 0.000 0.000 0.251 247 M C 0.690 177.009 176.300 0.031 0.000 1.106 247 M CA 0.337 55.672 55.300 0.058 0.000 1.086 247 M CB -0.983 31.637 32.600 0.033 0.000 1.465 247 M HN 0.089 nan 8.290 nan 0.000 0.506 248 A N 0.020 122.843 122.820 0.005 0.000 2.566 248 A HA 0.725 5.045 4.320 0.000 0.000 0.292 248 A C -2.615 174.959 177.584 -0.016 0.000 1.112 248 A CA -1.331 50.703 52.037 -0.006 0.000 0.707 248 A CB 0.493 19.478 19.000 -0.026 0.000 1.302 248 A HN 0.004 nan 8.150 nan 0.000 0.409 249 P HA 0.091 nan 4.420 nan 0.000 0.261 249 P C -0.008 177.257 177.300 -0.059 0.000 1.183 249 P CA 0.570 63.671 63.100 0.001 0.000 0.761 249 P CB 0.575 32.275 31.700 0.001 0.000 0.785 250 S N 4.336 119.988 115.700 -0.081 0.000 2.564 250 S HA 0.243 4.713 4.470 0.000 0.000 0.278 250 S C -1.477 173.065 174.600 -0.097 0.000 1.333 250 S CA -1.067 57.012 58.200 -0.202 0.000 1.048 250 S CB -0.065 62.956 63.200 -0.299 0.000 0.900 250 S HN 0.358 nan 8.310 nan 0.000 0.505 251 P HA 0.220 nan 4.420 nan 0.000 0.266 251 P C 0.747 177.930 177.300 -0.195 0.000 1.561 251 P CA -0.159 62.819 63.100 -0.205 0.000 1.089 251 P CB 0.041 31.628 31.700 -0.188 0.000 1.534 252 T N 1.352 115.820 114.554 -0.142 0.000 2.720 252 T HA -0.083 4.267 4.350 0.000 0.000 0.268 252 T C -0.753 173.863 174.700 -0.140 0.000 1.037 252 T CA 1.886 63.917 62.100 -0.115 0.000 1.144 252 T CB -1.814 67.010 68.868 -0.074 0.000 0.864 252 T HN 0.251 nan 8.240 nan 0.000 0.444 253 P HA -0.016 nan 4.420 nan 0.000 0.216 253 P C 1.830 179.024 177.300 -0.177 0.000 1.153 253 P CA 0.385 63.388 63.100 -0.162 0.000 0.848 253 P CB -0.234 31.350 31.700 -0.193 0.000 0.787 254 V N 0.058 119.827 119.914 -0.242 0.000 2.427 254 V HA -0.230 3.890 4.120 0.000 0.000 0.248 254 V C 2.106 178.054 176.094 -0.242 0.000 1.051 254 V CA 1.876 64.029 62.300 -0.246 0.000 1.048 254 V CB -0.848 30.778 31.823 -0.329 0.000 0.666 254 V HN 0.042 nan 8.190 nan 0.000 0.456 255 K N -0.579 119.676 120.400 -0.242 0.000 2.103 255 K HA -0.171 4.149 4.320 0.000 0.000 0.207 255 K C 2.034 178.551 176.600 -0.137 0.000 1.048 255 K CA 2.024 58.194 56.287 -0.195 0.000 0.930 255 K CB -0.439 31.959 32.500 -0.170 0.000 0.716 255 K HN 0.512 nan 8.250 nan 0.000 0.444 256 T N 0.769 115.252 114.554 -0.118 0.000 2.904 256 T HA -0.067 4.283 4.350 0.000 0.000 0.267 256 T C 1.949 176.600 174.700 -0.081 0.000 1.059 256 T CA 1.134 63.182 62.100 -0.087 0.000 1.137 256 T CB -0.113 68.711 68.868 -0.074 0.000 0.879 256 T HN 0.300 nan 8.240 nan 0.000 0.467 257 A N 1.262 124.029 122.820 -0.088 0.000 1.930 257 A HA 0.075 4.395 4.320 0.000 0.000 0.217 257 A C 2.268 179.812 177.584 -0.066 0.000 1.175 257 A CA 0.998 52.996 52.037 -0.065 0.000 0.627 257 A CB -0.797 18.169 19.000 -0.056 0.000 0.815 257 A HN 0.444 nan 8.150 nan 0.000 0.443 258 L N -0.733 120.434 121.223 -0.093 0.000 2.012 258 L HA -0.251 4.090 4.340 0.000 0.000 0.210 258 L C 2.940 179.740 176.870 -0.117 0.000 1.073 258 L CA 1.753 56.524 54.840 -0.114 0.000 0.748 258 L CB -0.485 41.490 42.059 -0.139 0.000 0.891 258 L HN 0.505 nan 8.230 nan 0.000 0.431 259 Q N 0.212 119.953 119.800 -0.099 0.000 2.096 259 Q HA -0.256 4.085 4.340 0.000 0.000 0.204 259 Q C 2.219 178.180 176.000 -0.065 0.000 0.982 259 Q CA 1.974 57.728 55.803 -0.081 0.000 0.850 259 Q CB -0.168 28.530 28.738 -0.067 0.000 0.901 259 Q HN 0.510 nan 8.270 nan 0.000 0.422 260 M N 0.108 119.674 119.600 -0.057 0.000 2.213 260 M HA -0.142 4.338 4.480 0.000 0.000 0.263 260 M C 1.890 178.167 176.300 -0.038 0.000 1.062 260 M CA 1.268 56.544 55.300 -0.041 0.000 1.105 260 M CB -0.033 32.547 32.600 -0.034 0.000 1.385 260 M HN 0.143 nan 8.290 nan 0.000 0.417 261 V N -2.955 116.930 119.914 -0.049 0.000 3.331 261 V HA 0.506 4.627 4.120 0.000 0.000 0.332 261 V C 0.916 176.969 176.094 -0.068 0.000 1.341 261 V CA 0.349 62.624 62.300 -0.042 0.000 1.218 261 V CB -0.951 30.858 31.823 -0.022 0.000 1.152 261 V HN 0.657 nan 8.190 nan 0.000 0.445 262 G N 0.484 109.240 108.800 -0.074 0.000 2.141 262 G HA2 -0.217 3.744 3.960 0.000 0.000 0.242 262 G HA3 -0.217 3.744 3.960 0.000 0.000 0.242 262 G C -0.153 174.678 174.900 -0.115 0.000 0.982 262 G CA 0.284 45.338 45.100 -0.076 0.000 0.662 262 G HN 0.650 nan 8.290 nan 0.000 0.527 263 L N 1.722 122.849 121.223 -0.161 0.000 2.408 263 L HA 0.362 4.702 4.340 0.000 0.000 0.257 263 L C -0.768 176.015 176.870 -0.146 0.000 1.053 263 L CA -0.691 54.031 54.840 -0.197 0.000 0.922 263 L CB 0.887 42.719 42.059 -0.378 0.000 1.261 263 L HN 0.162 nan 8.230 nan 0.000 0.458 264 D N 2.854 123.192 120.400 -0.102 0.000 2.317 264 D HA 0.118 4.758 4.640 0.000 0.000 0.252 264 D C 0.630 176.879 176.300 -0.086 0.000 1.174 264 D CA -0.090 53.860 54.000 -0.083 0.000 0.866 264 D CB 1.812 42.577 40.800 -0.058 0.000 1.127 264 D HN 0.362 nan 8.370 nan 0.000 0.467 265 V N 1.624 121.479 119.914 -0.099 0.000 3.085 265 V HA 0.508 4.628 4.120 0.000 0.000 0.345 265 V C 0.994 177.027 176.094 -0.102 0.000 1.397 265 V CA 0.329 62.559 62.300 -0.116 0.000 1.165 265 V CB -0.291 31.441 31.823 -0.152 0.000 1.153 265 V HN 0.753 nan 8.190 nan 0.000 0.495 266 G N 0.862 109.629 108.800 -0.055 0.000 2.645 266 G HA2 -0.153 3.807 3.960 0.000 0.000 0.239 266 G HA3 -0.153 3.807 3.960 0.000 0.000 0.239 266 G C -0.010 174.889 174.900 -0.000 0.000 1.331 266 G CA 0.305 45.401 45.100 -0.008 0.000 0.890 266 G HN 1.118 nan 8.290 nan 0.000 0.572 267 S N -2.285 113.454 115.700 0.065 0.000 2.816 267 S HA 0.853 5.324 4.470 0.000 0.000 0.253 267 S C 0.356 175.052 174.600 0.161 0.000 1.055 267 S CA 0.957 59.191 58.200 0.056 0.000 1.032 267 S CB 0.901 64.120 63.200 0.031 0.000 1.270 267 S HN 2.183 nan 8.310 nan 0.000 0.587 268 V N -0.566 119.428 119.914 0.133 0.000 3.102 268 V HA 0.732 4.852 4.120 0.000 0.000 0.312 268 V C -1.032 175.110 176.094 0.080 0.000 1.135 268 V CA -1.180 61.230 62.300 0.184 0.000 1.022 268 V CB 1.406 33.271 31.823 0.070 0.000 1.056 268 V HN 0.801 nan 8.190 nan 0.000 0.436 269 R N 1.145 121.671 120.500 0.042 0.000 2.486 269 R HA 0.641 4.981 4.340 0.000 0.000 0.286 269 R C -0.691 175.582 176.300 -0.046 0.000 0.999 269 R CA -0.776 55.270 56.100 -0.090 0.000 0.993 269 R CB 1.473 31.655 30.300 -0.198 0.000 1.084 269 R HN 0.680 nan 8.270 nan 0.000 0.487 270 L N 4.395 125.581 121.223 -0.062 0.000 2.578 270 L HA 0.015 4.355 4.340 0.000 0.000 0.279 270 L C -0.973 175.869 176.870 -0.046 0.000 1.227 270 L CA -0.626 54.185 54.840 -0.047 0.000 0.900 270 L CB 0.356 42.385 42.059 -0.050 0.000 1.144 270 L HN 0.525 nan 8.230 nan 0.000 0.496 271 P HA 0.128 nan 4.420 nan 0.000 0.262 271 P C -0.020 177.266 177.300 -0.024 0.000 1.304 271 P CA 0.139 63.220 63.100 -0.032 0.000 0.859 271 P CB 0.344 32.024 31.700 -0.033 0.000 1.310 272 L N 0.282 121.494 121.223 -0.019 0.000 2.418 272 L HA 0.368 4.708 4.340 0.000 0.000 0.265 272 L C 0.654 177.515 176.870 -0.015 0.000 1.143 272 L CA -0.601 54.231 54.840 -0.014 0.000 0.809 272 L CB 0.501 42.556 42.059 -0.006 0.000 1.124 272 L HN -0.132 nan 8.230 nan 0.000 0.456 273 L N 1.523 122.736 121.223 -0.016 0.000 2.333 273 L HA 0.537 4.877 4.340 0.000 0.000 0.263 273 L C -2.324 174.534 176.870 -0.019 0.000 1.014 273 L CA -1.970 52.859 54.840 -0.017 0.000 0.820 273 L CB 2.487 44.535 42.059 -0.017 0.000 1.352 273 L HN 0.324 nan 8.230 nan 0.000 0.421 274 P HA 0.070 nan 4.420 nan 0.000 0.269 274 P C -0.581 176.704 177.300 -0.025 0.000 1.215 274 P CA -0.518 62.569 63.100 -0.022 0.000 0.780 274 P CB 0.339 32.027 31.700 -0.019 0.000 0.898 275 L N 2.062 123.267 121.223 -0.031 0.000 2.543 275 L HA 0.037 4.377 4.340 0.000 0.000 0.285 275 L C 1.297 178.154 176.870 -0.022 0.000 1.236 275 L CA 0.865 55.688 54.840 -0.029 0.000 0.871 275 L CB -0.838 41.201 42.059 -0.034 0.000 1.121 275 L HN 0.515 nan 8.230 nan 0.000 0.501 276 T N -0.394 114.149 114.554 -0.018 0.000 2.813 276 T HA 0.094 4.444 4.350 0.000 0.000 0.297 276 T C 1.092 175.784 174.700 -0.014 0.000 1.036 276 T CA -0.299 61.793 62.100 -0.014 0.000 1.044 276 T CB 0.628 69.490 68.868 -0.011 0.000 0.993 276 T HN 0.583 nan 8.240 nan 0.000 0.535 277 E N 0.752 120.945 120.200 -0.013 0.000 2.097 277 E HA -0.204 4.146 4.350 0.000 0.000 0.196 277 E C 1.845 178.439 176.600 -0.011 0.000 1.000 277 E CA 1.817 58.209 56.400 -0.012 0.000 0.804 277 E CB -0.459 29.235 29.700 -0.010 0.000 0.740 277 E HN 0.779 nan 8.360 nan 0.000 0.454 278 E N 0.519 120.714 120.200 -0.009 0.000 2.077 278 E HA -0.146 4.204 4.350 0.000 0.000 0.193 278 E C 2.066 178.661 176.600 -0.008 0.000 0.989 278 E CA 1.449 57.844 56.400 -0.007 0.000 0.800 278 E CB -0.235 29.462 29.700 -0.005 0.000 0.746 278 E HN 0.463 nan 8.360 nan 0.000 0.452 279 E N 0.211 120.405 120.200 -0.010 0.000 2.110 279 E HA -0.175 4.175 4.350 0.000 0.000 0.193 279 E C 2.162 178.753 176.600 -0.016 0.000 0.988 279 E CA 0.869 57.262 56.400 -0.013 0.000 0.804 279 E CB -0.080 29.610 29.700 -0.016 0.000 0.745 279 E HN 0.084 nan 8.360 nan 0.000 0.458 280 R N 0.679 121.168 120.500 -0.018 0.000 2.081 280 R HA -0.128 4.212 4.340 0.000 0.000 0.235 280 R C 2.232 178.522 176.300 -0.016 0.000 1.131 280 R CA 1.044 57.132 56.100 -0.021 0.000 0.960 280 R CB -0.133 30.154 30.300 -0.020 0.000 0.856 280 R HN 0.021 nan 8.270 nan 0.000 0.436 281 V N 0.357 120.264 119.914 -0.012 0.000 2.343 281 V HA -0.239 3.882 4.120 0.000 0.000 0.247 281 V C 2.117 178.206 176.094 -0.008 0.000 1.051 281 V CA 2.337 64.631 62.300 -0.009 0.000 1.036 281 V CB -0.445 31.373 31.823 -0.007 0.000 0.654 281 V HN 0.510 nan 8.190 nan 0.000 0.451 282 T N 0.441 114.991 114.554 -0.007 0.000 2.746 282 T HA -0.176 4.174 4.350 0.000 0.000 0.267 282 T C 1.878 176.574 174.700 -0.006 0.000 1.039 282 T CA 1.753 63.851 62.100 -0.004 0.000 1.142 282 T CB -0.339 68.527 68.868 -0.002 0.000 0.866 282 T HN 0.311 nan 8.240 nan 0.000 0.444 283 L N 1.375 122.592 121.223 -0.011 0.000 2.046 283 L HA -0.045 4.295 4.340 0.000 0.000 0.208 283 L C 2.539 179.401 176.870 -0.013 0.000 1.077 283 L CA 1.829 56.660 54.840 -0.015 0.000 0.747 283 L CB -0.904 41.138 42.059 -0.028 0.000 0.896 283 L HN 0.122 nan 8.230 nan 0.000 0.432 284 Q N -0.531 119.261 119.800 -0.014 0.000 2.152 284 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 284 Q C 2.176 178.173 176.000 -0.006 0.000 0.985 284 Q CA 2.357 58.153 55.803 -0.011 0.000 0.863 284 Q CB -0.399 28.331 28.738 -0.012 0.000 0.904 284 Q HN 0.609 nan 8.270 nan 0.000 0.422 285 S N -0.937 114.761 115.700 -0.004 0.000 2.368 285 S HA -0.110 4.360 4.470 0.000 0.000 0.225 285 S C 1.885 176.486 174.600 0.002 0.000 1.030 285 S CA 1.204 59.403 58.200 -0.000 0.000 0.999 285 S CB -0.341 62.859 63.200 0.000 0.000 0.844 285 S HN 0.305 nan 8.310 nan 0.000 0.459 286 V N 2.255 122.170 119.914 0.002 0.000 2.343 286 V HA -0.185 3.935 4.120 0.000 0.000 0.247 286 V C 2.389 178.487 176.094 0.006 0.000 1.051 286 V CA 1.371 63.674 62.300 0.005 0.000 1.036 286 V CB -0.650 31.177 31.823 0.007 0.000 0.654 286 V HN 0.444 nan 8.190 nan 0.000 0.451 287 M N -0.478 119.123 119.600 0.003 0.000 2.159 287 M HA -0.198 4.282 4.480 0.000 0.000 0.263 287 M C 2.223 178.527 176.300 0.007 0.000 1.063 287 M CA 1.664 56.967 55.300 0.005 0.000 1.110 287 M CB -1.220 31.380 32.600 -0.002 0.000 1.374 287 M HN 0.400 nan 8.290 nan 0.000 0.411 288 Q N -0.258 119.544 119.800 0.005 0.000 2.364 288 Q HA -0.088 4.252 4.340 0.000 0.000 0.207 288 Q C 1.953 177.958 176.000 0.008 0.000 0.970 288 Q CA 1.574 57.380 55.803 0.006 0.000 0.888 288 Q CB -0.125 28.615 28.738 0.003 0.000 0.951 288 Q HN 0.616 nan 8.270 nan 0.000 0.469 289 S N -0.388 115.317 115.700 0.008 0.000 2.562 289 S HA 0.055 4.526 4.470 0.000 0.000 0.221 289 S C 0.657 175.265 174.600 0.012 0.000 0.975 289 S CA -0.269 57.936 58.200 0.010 0.000 0.918 289 S CB -0.104 63.101 63.200 0.009 0.000 0.772 289 S HN 0.183 nan 8.310 nan 0.000 0.531 290 I N 3.301 123.880 120.570 0.014 0.000 2.517 290 I HA 0.232 4.403 4.170 0.000 0.000 0.285 290 I C -2.284 173.844 176.117 0.018 0.000 1.106 290 I CA -2.214 59.097 61.300 0.018 0.000 1.402 290 I CB 0.414 38.428 38.000 0.023 0.000 1.399 290 I HN 0.045 nan 8.210 nan 0.000 0.535 291 P HA 0.084 nan 4.420 nan 0.000 0.264 291 P C -0.443 176.869 177.300 0.018 0.000 1.193 291 P CA 0.023 63.133 63.100 0.017 0.000 0.763 291 P CB 0.454 32.164 31.700 0.018 0.000 0.810 292 R N 0.000 120.510 120.500 0.017 0.000 2.786 292 R HA 0.000 4.340 4.340 0.000 0.000 0.208 292 R CA 0.000 56.111 56.100 0.018 0.000 0.921 292 R CB 0.000 30.311 30.300 0.018 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535