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 3oqg_1_B DATA FIRST_RESID -4 DATA SEQUENCE HHHEFMAKRK SDIILKSVDD LKDEIDYKDF EYKEYFNLLC ELVPNNSLEK DATA SEQUENCE LEINAIDEKN XKNEGLVYVF VIQGKIFKIG HSITPITKRV QSYNCGKVEY DATA SEQUENCE RKNGTCSTTN YFVLQSLLKI NKIVQVYAFF PEQPTYTLFG KTYQDSFSTS DATA SEQUENCE KRAENVILEN FIKNHNKKPI GCTQT 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.321 175.328 -0.011 0.000 0.993 -4 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 -4 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 -3 H N 3.065 122.126 119.070 -0.016 0.000 2.326 -3 H HA -0.059 4.497 4.556 0.001 0.000 0.301 -3 H C 0.119 175.533 175.328 0.144 0.000 1.081 -3 H CA 1.910 57.994 56.048 0.060 0.000 1.334 -3 H CB 0.672 30.492 29.762 0.096 0.000 1.385 -3 H HN 0.730 nan 8.280 nan 0.000 0.504 -2 H N -2.537 116.565 119.070 0.055 0.000 0.000 -2 H HA 0.309 4.865 4.556 0.001 0.000 0.000 -2 H C -0.057 175.261 175.328 -0.016 0.000 0.000 -2 H CA -0.734 55.301 56.048 -0.023 0.000 0.000 -2 H CB 1.280 30.974 29.762 -0.113 0.000 0.000 -2 H HN 0.040 nan 8.280 nan 0.000 0.000 -1 E N 0.292 120.556 120.200 0.107 0.000 2.485 -1 E HA 0.101 4.451 4.350 0.001 0.000 0.213 -1 E C 0.115 176.796 176.600 0.135 0.000 0.923 -1 E CA -0.041 56.431 56.400 0.120 0.000 1.054 -1 E CB 0.678 30.480 29.700 0.170 0.000 1.077 -1 E HN 0.429 nan 8.360 nan 0.000 0.509 0 F N 0.055 120.132 119.950 0.211 0.000 2.377 0 F HA 0.555 5.082 4.527 0.001 0.000 0.328 0 F C 0.441 176.358 175.800 0.194 0.000 1.094 0 F CA -1.347 56.757 58.000 0.172 0.000 1.093 0 F CB 0.460 39.552 39.000 0.153 0.000 1.214 0 F HN -0.347 nan 8.300 nan 0.000 0.518 1 M N 3.511 123.259 119.600 0.247 0.000 2.341 1 M HA 0.300 4.780 4.480 0.001 0.000 0.336 1 M C 0.196 176.692 176.300 0.327 0.000 1.489 1 M CA -0.914 54.486 55.300 0.166 0.000 1.278 1 M CB -0.415 32.256 32.600 0.119 0.000 1.657 1 M HN 0.861 nan 8.290 nan 0.000 0.455 2 A N 4.114 127.109 122.820 0.291 0.000 2.483 2 A HA 0.211 4.531 4.320 0.001 0.000 0.238 2 A C 1.134 178.841 177.584 0.204 0.000 1.070 2 A CA -0.027 52.236 52.037 0.377 0.000 0.770 2 A CB 0.429 19.601 19.000 0.287 0.000 1.008 2 A HN 0.680 nan 8.150 nan 0.000 0.497 3 K N 0.649 121.152 120.400 0.173 0.000 2.356 3 K HA 0.050 4.370 4.320 0.001 0.000 0.195 3 K C 0.586 177.230 176.600 0.073 0.000 1.037 3 K CA 0.879 57.225 56.287 0.099 0.000 1.014 3 K CB -0.025 32.520 32.500 0.074 0.000 0.815 3 K HN 0.878 nan 8.250 nan 0.000 0.507 4 R N -1.272 119.281 120.500 0.087 0.000 2.690 4 R HA 0.215 4.555 4.340 0.001 0.000 0.269 4 R C 0.336 176.667 176.300 0.051 0.000 1.037 4 R CA -0.692 55.439 56.100 0.052 0.000 0.877 4 R CB 0.633 30.958 30.300 0.042 0.000 1.255 4 R HN -0.206 nan 8.270 nan 0.000 0.467 5 K N 0.796 121.192 120.400 -0.008 0.000 2.147 5 K HA -0.116 4.205 4.320 0.001 0.000 0.205 5 K C 1.450 177.997 176.600 -0.089 0.000 1.049 5 K CA 2.347 58.595 56.287 -0.066 0.000 0.936 5 K CB -0.125 32.292 32.500 -0.138 0.000 0.722 5 K HN 0.638 nan 8.250 nan 0.000 0.446 6 S N 0.074 115.748 115.700 -0.043 0.000 2.447 6 S HA -0.128 4.343 4.470 0.001 0.000 0.233 6 S C 1.201 175.998 174.600 0.328 0.000 1.006 6 S CA 1.155 59.401 58.200 0.076 0.000 0.957 6 S CB -0.318 62.972 63.200 0.149 0.000 0.773 6 S HN 0.336 nan 8.310 nan 0.000 0.507 7 D N 1.637 122.198 120.400 0.269 0.000 2.264 7 D HA 0.119 4.759 4.640 0.001 0.000 0.208 7 D C 0.383 176.923 176.300 0.401 0.000 0.966 7 D CA 0.611 54.819 54.000 0.347 0.000 0.864 7 D CB -0.226 40.762 40.800 0.313 0.000 0.933 7 D HN 0.504 nan 8.370 nan 0.000 0.499 8 I N 2.314 123.063 120.570 0.298 0.000 2.281 8 I HA 0.062 4.232 4.170 0.001 0.000 0.293 8 I C -0.091 176.235 176.117 0.349 0.000 1.085 8 I CA -0.545 60.870 61.300 0.192 0.000 1.257 8 I CB 0.850 38.822 38.000 -0.047 0.000 1.430 8 I HN -0.272 nan 8.210 nan 0.000 0.489 9 I N 6.844 127.585 120.570 0.286 0.000 2.441 9 I HA 0.213 4.383 4.170 0.001 0.000 0.287 9 I C 0.510 176.763 176.117 0.227 0.000 1.049 9 I CA -0.477 60.925 61.300 0.170 0.000 1.381 9 I CB 0.818 38.820 38.000 0.003 0.000 1.409 9 I HN 0.377 nan 8.210 nan 0.000 0.523 10 L N 6.275 127.594 121.223 0.161 0.000 2.456 10 L HA 0.108 4.449 4.340 0.001 0.000 0.272 10 L C 1.526 178.461 176.870 0.108 0.000 1.189 10 L CA -0.025 54.949 54.840 0.223 0.000 0.846 10 L CB 0.569 42.728 42.059 0.167 0.000 1.111 10 L HN 0.593 nan 8.230 nan 0.000 0.475 11 K N 0.693 121.176 120.400 0.139 0.000 2.335 11 K HA 0.111 4.432 4.320 0.001 0.000 0.195 11 K C 0.364 176.965 176.600 0.001 0.000 1.058 11 K CA 0.480 56.772 56.287 0.007 0.000 0.988 11 K CB 0.759 33.196 32.500 -0.105 0.000 0.880 11 K HN 0.822 nan 8.250 nan 0.000 0.513 12 S N -1.873 113.849 115.700 0.036 0.000 2.636 12 S HA 0.090 4.560 4.470 0.001 0.000 0.268 12 S C 1.104 175.720 174.600 0.026 0.000 1.159 12 S CA -0.246 57.961 58.200 0.011 0.000 0.815 12 S CB 0.905 64.112 63.200 0.013 0.000 1.130 12 S HN -0.161 nan 8.310 nan 0.000 0.471 13 V N -0.764 119.153 119.914 0.006 0.000 2.453 13 V HA -0.125 3.995 4.120 0.001 0.000 0.252 13 V C 2.067 178.188 176.094 0.045 0.000 1.068 13 V CA 2.534 64.844 62.300 0.016 0.000 1.070 13 V CB -1.622 30.203 31.823 0.003 0.000 0.664 13 V HN 1.000 nan 8.190 nan 0.000 0.461 14 D N 0.907 121.336 120.400 0.048 0.000 2.221 14 D HA -0.212 4.429 4.640 0.001 0.000 0.204 14 D C 1.638 177.988 176.300 0.083 0.000 0.982 14 D CA 1.439 55.474 54.000 0.059 0.000 0.857 14 D CB -0.330 40.504 40.800 0.057 0.000 0.934 14 D HN 0.510 nan 8.370 nan 0.000 0.475 15 D N -0.648 119.817 120.400 0.109 0.000 2.350 15 D HA -0.053 4.587 4.640 0.001 0.000 0.216 15 D C 1.471 177.840 176.300 0.115 0.000 0.968 15 D CA 0.411 54.490 54.000 0.132 0.000 0.894 15 D CB 0.043 40.957 40.800 0.190 0.000 0.909 15 D HN 0.391 nan 8.370 nan 0.000 0.520 16 L N 0.530 121.816 121.223 0.106 0.000 2.607 16 L HA 0.109 4.449 4.340 0.001 0.000 0.228 16 L C 2.147 179.063 176.870 0.077 0.000 1.123 16 L CA -0.063 54.843 54.840 0.109 0.000 0.890 16 L CB -0.046 42.086 42.059 0.121 0.000 1.103 16 L HN -0.008 nan 8.230 nan 0.000 0.468 17 K N -0.544 119.895 120.400 0.064 0.000 2.152 17 K HA -0.172 4.148 4.320 0.001 0.000 0.206 17 K C 0.492 177.117 176.600 0.042 0.000 1.048 17 K CA 1.580 57.897 56.287 0.049 0.000 0.933 17 K CB -0.087 32.439 32.500 0.044 0.000 0.721 17 K HN 0.191 nan 8.250 nan 0.000 0.447 18 D N 0.870 121.294 120.400 0.040 0.000 2.340 18 D HA 0.066 4.706 4.640 0.001 0.000 0.217 18 D C -0.064 176.253 176.300 0.029 0.000 1.081 18 D CA 0.189 54.206 54.000 0.029 0.000 0.842 18 D CB 0.250 41.062 40.800 0.020 0.000 0.934 18 D HN 0.230 nan 8.370 nan 0.000 0.511 19 E N 0.516 120.741 120.200 0.041 0.000 2.391 19 E HA 0.131 4.482 4.350 0.001 0.000 0.255 19 E C 0.682 177.303 176.600 0.035 0.000 1.187 19 E CA -0.422 56.002 56.400 0.040 0.000 0.941 19 E CB 1.256 30.995 29.700 0.065 0.000 1.010 19 E HN -0.026 nan 8.360 nan 0.000 0.458 20 I N 2.035 122.622 120.570 0.027 0.000 2.395 20 I HA 0.053 4.223 4.170 0.001 0.000 0.289 20 I C 0.404 176.547 176.117 0.042 0.000 1.023 20 I CA -0.454 60.861 61.300 0.025 0.000 1.350 20 I CB 0.165 38.171 38.000 0.011 0.000 1.409 20 I HN 0.170 nan 8.210 nan 0.000 0.507 21 D N 4.480 124.907 120.400 0.045 0.000 2.414 21 D HA -0.080 4.561 4.640 0.001 0.000 0.242 21 D C 0.844 177.188 176.300 0.074 0.000 1.129 21 D CA 0.006 54.047 54.000 0.069 0.000 0.885 21 D CB 0.832 41.665 40.800 0.055 0.000 1.198 21 D HN 0.472 nan 8.370 nan 0.000 0.437 22 Y N 2.938 123.228 120.300 -0.017 0.000 2.274 22 Y HA -0.251 4.299 4.550 0.001 0.000 0.290 22 Y C 2.133 178.029 175.900 -0.007 0.000 1.145 22 Y CA 1.773 59.838 58.100 -0.059 0.000 1.203 22 Y CB 0.119 38.501 38.460 -0.129 0.000 0.984 22 Y HN 0.412 nan 8.280 nan 0.000 0.533 23 K N -1.102 119.289 120.400 -0.014 0.000 2.281 23 K HA -0.162 4.159 4.320 0.001 0.000 0.203 23 K C 0.645 177.183 176.600 -0.103 0.000 1.046 23 K CA 1.820 58.065 56.287 -0.070 0.000 0.938 23 K CB -0.234 32.272 32.500 0.011 0.000 0.737 23 K HN 0.237 nan 8.250 nan 0.000 0.458 24 D N 0.261 120.621 120.400 -0.066 0.000 2.340 24 D HA 0.024 4.664 4.640 0.001 0.000 0.217 24 D C -0.633 175.658 176.300 -0.015 0.000 1.081 24 D CA -0.065 53.909 54.000 -0.042 0.000 0.842 24 D CB -0.116 40.678 40.800 -0.010 0.000 0.934 24 D HN 0.116 nan 8.370 nan 0.000 0.511 25 F N 2.153 121.930 119.950 -0.288 0.000 2.471 25 F HA 0.097 4.625 4.527 0.001 0.000 0.365 25 F C 1.542 177.202 175.800 -0.233 0.000 1.095 25 F CA -0.821 57.002 58.000 -0.295 0.000 1.174 25 F CB 0.794 39.474 39.000 -0.533 0.000 1.105 25 F HN -0.159 nan 8.300 nan 0.000 0.535 26 E N 3.807 123.781 120.200 -0.375 0.000 2.204 26 E HA -0.223 4.127 4.350 0.001 0.000 0.194 26 E C 0.674 176.898 176.600 -0.627 0.000 0.989 26 E CA 1.215 57.364 56.400 -0.417 0.000 0.824 26 E CB -0.078 29.445 29.700 -0.295 0.000 0.756 26 E HN 0.802 nan 8.360 nan 0.000 0.477 27 Y N 0.693 120.385 120.300 -1.013 0.000 2.461 27 Y HA 0.058 4.609 4.550 0.001 0.000 0.277 27 Y C 1.808 177.446 175.900 -0.438 0.000 1.182 27 Y CA 0.330 58.034 58.100 -0.660 0.000 1.276 27 Y CB 0.232 38.330 38.460 -0.604 0.000 1.087 27 Y HN 0.052 nan 8.280 nan 0.000 0.519 28 K N -0.155 119.923 120.400 -0.537 0.000 2.211 28 K HA -0.256 4.065 4.320 0.001 0.000 0.204 28 K C 1.571 178.254 176.600 0.138 0.000 1.047 28 K CA 1.880 58.091 56.287 -0.126 0.000 0.935 28 K CB -0.069 32.214 32.500 -0.360 0.000 0.728 28 K HN 0.104 nan 8.250 nan 0.000 0.452 29 E N 0.874 121.074 120.200 0.001 0.000 2.204 29 E HA -0.155 4.196 4.350 0.001 0.000 0.195 29 E C 1.090 177.658 176.600 -0.054 0.000 0.990 29 E CA 1.229 57.590 56.400 -0.066 0.000 0.821 29 E CB -0.251 29.299 29.700 -0.250 0.000 0.750 29 E HN 0.575 nan 8.360 nan 0.000 0.477 30 Y N -1.511 118.863 120.300 0.124 0.000 2.544 30 Y HA 0.125 4.675 4.550 0.001 0.000 0.286 30 Y C 0.143 176.131 175.900 0.146 0.000 1.141 30 Y CA 0.048 58.172 58.100 0.040 0.000 1.299 30 Y CB 0.153 38.407 38.460 -0.344 0.000 1.030 30 Y HN -0.111 nan 8.280 nan 0.000 0.543 31 F N 0.072 120.242 119.950 0.366 0.000 2.458 31 F HA 0.386 4.914 4.527 0.001 0.000 0.330 31 F C -0.292 175.778 175.800 0.450 0.000 1.082 31 F CA -1.123 57.163 58.000 0.476 0.000 0.995 31 F CB 1.200 40.555 39.000 0.592 0.000 1.170 31 F HN -0.216 nan 8.300 nan 0.000 0.478 32 N N 1.132 120.197 118.700 0.609 0.000 2.229 32 N HA 0.433 5.173 4.740 0.001 0.000 0.298 32 N C -1.728 174.054 175.510 0.454 0.000 1.114 32 N CA -0.861 52.486 53.050 0.494 0.000 0.776 32 N CB 1.921 40.617 38.487 0.348 0.000 1.501 32 N HN 0.410 nan 8.380 nan 0.000 0.474 33 L N 2.392 123.811 121.223 0.327 0.000 2.597 33 L HA 0.123 4.464 4.340 0.001 0.000 0.271 33 L C 0.359 177.247 176.870 0.030 0.000 1.157 33 L CA 0.243 55.057 54.840 -0.044 0.000 0.928 33 L CB -0.012 41.971 42.059 -0.126 0.000 1.216 33 L HN 0.687 nan 8.230 nan 0.000 0.481 34 L N 6.503 127.742 121.223 0.027 0.000 2.200 34 L HA 0.274 4.614 4.340 0.001 0.000 0.200 34 L C 0.659 177.550 176.870 0.035 0.000 1.072 34 L CA 1.409 56.312 54.840 0.105 0.000 0.787 34 L CB 0.219 42.390 42.059 0.187 0.000 0.957 34 L HN 0.890 nan 8.230 nan 0.000 0.459 35 C N -3.177 116.104 119.300 -0.032 0.000 3.284 35 C HA 0.658 5.118 4.460 0.001 0.000 0.348 35 C C -0.819 174.100 174.990 -0.119 0.000 1.448 35 C CA -1.139 57.847 59.018 -0.053 0.000 1.223 35 C CB 0.988 28.717 27.740 -0.019 0.000 1.588 35 C HN 0.372 nan 8.230 nan 0.000 0.451 36 E N 0.160 120.289 120.200 -0.119 0.000 2.288 36 E HA 0.707 5.058 4.350 0.001 0.000 0.268 36 E C -1.378 175.118 176.600 -0.174 0.000 0.885 36 E CA -0.579 55.725 56.400 -0.160 0.000 0.767 36 E CB 2.062 31.680 29.700 -0.136 0.000 1.220 36 E HN 0.592 nan 8.360 nan 0.000 0.427 37 L N 1.911 122.987 121.223 -0.246 0.000 2.295 37 L HA 0.515 4.856 4.340 0.001 0.000 0.285 37 L C -0.713 176.029 176.870 -0.215 0.000 1.035 37 L CA -1.062 53.624 54.840 -0.257 0.000 0.806 37 L CB 1.364 43.180 42.059 -0.405 0.000 1.214 37 L HN 0.211 nan 8.230 nan 0.000 0.426 38 V N 3.821 123.636 119.914 -0.164 0.000 2.350 38 V HA 0.298 4.419 4.120 0.001 0.000 0.285 38 V C -2.212 173.804 176.094 -0.131 0.000 1.014 38 V CA -1.862 60.357 62.300 -0.135 0.000 0.831 38 V CB 1.424 33.188 31.823 -0.098 0.000 1.000 38 V HN 0.588 nan 8.190 nan 0.000 0.433 39 P HA 0.089 nan 4.420 nan 0.000 0.264 39 P C -0.408 176.833 177.300 -0.098 0.000 1.193 39 P CA 0.137 63.158 63.100 -0.132 0.000 0.763 39 P CB 0.357 31.970 31.700 -0.145 0.000 0.810 40 N N 3.444 122.093 118.700 -0.084 0.000 2.776 40 N HA 0.111 4.852 4.740 0.001 0.000 0.245 40 N C 0.541 176.014 175.510 -0.062 0.000 1.121 40 N CA -0.176 52.835 53.050 -0.064 0.000 0.852 40 N CB -0.365 38.092 38.487 -0.051 0.000 1.142 40 N HN 0.179 nan 8.380 nan 0.000 0.514 41 N N 0.400 119.061 118.700 -0.064 0.000 2.166 41 N HA -0.159 4.581 4.740 0.001 0.000 0.186 41 N C 1.444 176.924 175.510 -0.050 0.000 1.019 41 N CA 1.448 54.461 53.050 -0.062 0.000 0.856 41 N CB 0.228 38.678 38.487 -0.062 0.000 0.993 41 N HN 0.606 nan 8.380 nan 0.000 0.426 42 S N 0.591 116.265 115.700 -0.042 0.000 2.399 42 S HA -0.025 4.445 4.470 0.001 0.000 0.231 42 S C 1.787 176.367 174.600 -0.032 0.000 1.022 42 S CA 0.674 58.853 58.200 -0.034 0.000 0.983 42 S CB -0.305 62.877 63.200 -0.029 0.000 0.803 42 S HN 0.262 nan 8.310 nan 0.000 0.480 43 L N 0.773 121.976 121.223 -0.033 0.000 2.667 43 L HA 0.358 4.699 4.340 0.001 0.000 0.232 43 L C 0.761 177.611 176.870 -0.033 0.000 1.138 43 L CA 0.119 54.943 54.840 -0.027 0.000 0.921 43 L CB -0.491 41.556 42.059 -0.019 0.000 1.180 43 L HN 0.382 nan 8.230 nan 0.000 0.487 44 E N 2.444 122.617 120.200 -0.046 0.000 2.252 44 E HA -0.238 4.112 4.350 0.001 0.000 0.218 44 E C -0.364 176.210 176.600 -0.044 0.000 1.253 44 E CA 0.576 56.942 56.400 -0.056 0.000 0.705 44 E CB -0.624 29.033 29.700 -0.071 0.000 1.172 44 E HN 0.647 nan 8.360 nan 0.000 0.369 45 K N -0.654 119.720 120.400 -0.043 0.000 2.548 45 K HA 0.585 4.905 4.320 0.001 0.000 0.282 45 K C -0.938 175.631 176.600 -0.053 0.000 1.006 45 K CA -1.111 55.159 56.287 -0.028 0.000 0.892 45 K CB 1.048 33.544 32.500 -0.006 0.000 1.499 45 K HN 0.017 nan 8.250 nan 0.000 0.433 46 L N 1.737 122.930 121.223 -0.049 0.000 2.282 46 L HA 0.409 4.750 4.340 0.001 0.000 0.288 46 L C -0.260 176.573 176.870 -0.061 0.000 1.033 46 L CA -0.647 54.142 54.840 -0.084 0.000 0.807 46 L CB 1.513 43.501 42.059 -0.118 0.000 1.209 46 L HN 0.636 nan 8.230 nan 0.000 0.423 47 E N 3.295 123.451 120.200 -0.074 0.000 2.250 47 E HA 0.595 4.946 4.350 0.001 0.000 0.265 47 E C -0.939 175.617 176.600 -0.074 0.000 1.033 47 E CA -0.709 55.657 56.400 -0.058 0.000 0.888 47 E CB 2.319 31.988 29.700 -0.052 0.000 1.151 47 E HN 0.402 nan 8.360 nan 0.000 0.412 48 I N 1.676 122.214 120.570 -0.054 0.000 2.406 48 I HA 0.189 4.359 4.170 0.001 0.000 0.290 48 I C -0.273 175.816 176.117 -0.047 0.000 0.999 48 I CA -0.571 60.695 61.300 -0.057 0.000 1.124 48 I CB 1.392 39.372 38.000 -0.034 0.000 1.289 48 I HN 0.421 nan 8.210 nan 0.000 0.441 49 N N 5.819 124.485 118.700 -0.058 0.000 2.439 49 N HA 0.440 5.181 4.740 0.001 0.000 0.249 49 N C -0.462 175.026 175.510 -0.036 0.000 1.003 49 N CA -0.372 52.651 53.050 -0.045 0.000 0.942 49 N CB 1.290 39.744 38.487 -0.054 0.000 1.115 49 N HN 0.758 nan 8.380 nan 0.000 0.505 50 A N 4.246 127.055 122.820 -0.018 0.000 2.477 50 A HA 0.263 4.583 4.320 0.001 0.000 0.246 50 A C 0.856 178.437 177.584 -0.005 0.000 1.078 50 A CA -0.164 51.871 52.037 -0.004 0.000 0.770 50 A CB 0.356 19.359 19.000 0.006 0.000 1.011 50 A HN 0.846 nan 8.150 nan 0.000 0.494 51 I N 0.207 120.779 120.570 0.003 0.000 3.534 51 I HA 0.094 4.264 4.170 0.001 0.000 0.251 51 I C 0.271 176.403 176.117 0.027 0.000 1.136 51 I CA 0.053 61.356 61.300 0.005 0.000 1.475 51 I CB 0.094 38.086 38.000 -0.013 0.000 1.526 51 I HN 0.569 nan 8.210 nan 0.000 0.454 52 D N 1.842 122.270 120.400 0.048 0.000 2.619 52 D HA 0.046 4.687 4.640 0.001 0.000 0.224 52 D C 1.044 177.374 176.300 0.051 0.000 1.133 52 D CA 0.286 54.326 54.000 0.067 0.000 1.017 52 D CB 0.402 41.271 40.800 0.116 0.000 1.077 52 D HN 0.154 nan 8.370 nan 0.000 0.503 53 E N 1.240 121.459 120.200 0.031 0.000 2.130 53 E HA -0.252 4.098 4.350 0.001 0.000 0.196 53 E C 1.866 178.471 176.600 0.008 0.000 0.998 53 E CA 1.212 57.623 56.400 0.019 0.000 0.806 53 E CB 0.187 29.894 29.700 0.012 0.000 0.738 53 E HN 0.533 nan 8.360 nan 0.000 0.459 54 K N 0.246 120.647 120.400 0.002 0.000 2.280 54 K HA -0.069 4.251 4.320 0.001 0.000 0.202 54 K C 0.689 177.254 176.600 -0.060 0.000 1.047 54 K CA 0.822 57.095 56.287 -0.022 0.000 0.942 54 K CB 0.089 32.578 32.500 -0.019 0.000 0.739 54 K HN -0.046 nan 8.250 nan 0.000 0.457 58 N N 3.024 121.679 118.700 -0.075 0.000 2.483 58 N HA 0.021 4.761 4.740 0.001 0.000 0.264 58 N C -0.850 174.723 175.510 0.105 0.000 1.197 58 N CA 0.850 53.802 53.050 -0.162 0.000 0.927 58 N CB 0.603 38.629 38.487 -0.768 0.000 1.065 58 N HN 0.111 nan 8.380 nan 0.000 0.461 59 E N 0.737 121.012 120.200 0.125 0.000 2.191 59 E HA 0.569 4.919 4.350 0.001 0.000 0.278 59 E C -0.244 176.511 176.600 0.258 0.000 0.972 59 E CA -0.874 55.650 56.400 0.207 0.000 0.804 59 E CB 1.165 30.967 29.700 0.170 0.000 1.110 59 E HN 0.718 nan 8.360 nan 0.000 0.394 60 G N 2.629 111.582 108.800 0.254 0.000 2.897 60 G HA2 -0.081 3.879 3.960 0.001 0.000 0.436 60 G HA3 -0.081 3.879 3.960 0.001 0.000 0.436 60 G C -0.682 174.309 174.900 0.150 0.000 1.079 60 G CA -0.087 45.130 45.100 0.196 0.000 1.090 60 G HN 0.468 nan 8.290 nan 0.000 0.480 61 L N -0.434 120.822 121.223 0.055 0.000 2.465 61 L HA 0.951 5.292 4.340 0.001 0.000 0.257 61 L C -0.319 176.551 176.870 0.001 0.000 0.988 61 L CA -1.625 53.102 54.840 -0.188 0.000 0.827 61 L CB 1.983 43.743 42.059 -0.498 0.000 1.397 61 L HN 0.224 nan 8.230 nan 0.000 0.410 62 V N 2.079 121.978 119.914 -0.026 0.000 2.481 62 V HA 0.515 4.635 4.120 0.001 0.000 0.286 62 V C -0.620 175.668 176.094 0.324 0.000 1.042 62 V CA -0.252 62.146 62.300 0.163 0.000 0.928 62 V CB 1.028 33.046 31.823 0.325 0.000 0.986 62 V HN 0.787 nan 8.190 nan 0.000 0.462 63 Y N 2.245 122.701 120.300 0.260 0.000 2.570 63 Y HA 0.910 5.460 4.550 0.001 0.000 0.345 63 Y C -0.913 175.094 175.900 0.179 0.000 1.014 63 Y CA -1.574 56.695 58.100 0.281 0.000 1.063 63 Y CB 1.815 40.369 38.460 0.157 0.000 1.272 63 Y HN 0.247 nan 8.280 nan 0.000 0.477 64 V N 3.214 123.367 119.914 0.397 0.000 2.531 64 V HA 0.349 4.470 4.120 0.001 0.000 0.301 64 V C -1.129 175.240 176.094 0.459 0.000 1.034 64 V CA -0.755 61.650 62.300 0.174 0.000 0.865 64 V CB 1.304 33.095 31.823 -0.052 0.000 0.995 64 V HN 0.602 nan 8.190 nan 0.000 0.424 65 F N 3.840 123.942 119.950 0.252 0.000 2.411 65 F HA 0.625 5.152 4.527 0.001 0.000 0.355 65 F C 0.210 176.111 175.800 0.167 0.000 1.117 65 F CA -1.119 57.008 58.000 0.212 0.000 1.139 65 F CB 1.599 40.773 39.000 0.290 0.000 1.120 65 F HN 0.152 nan 8.300 nan 0.000 0.493 66 V N 5.785 125.859 119.914 0.267 0.000 2.540 66 V HA 0.490 4.611 4.120 0.001 0.000 0.302 66 V C -0.137 176.006 176.094 0.081 0.000 1.035 66 V CA -0.720 61.684 62.300 0.173 0.000 0.873 66 V CB 2.353 34.264 31.823 0.146 0.000 0.992 66 V HN 0.467 nan 8.190 nan 0.000 0.428 67 I N 3.789 124.405 120.570 0.078 0.000 2.410 67 I HA 0.375 4.545 4.170 0.001 0.000 0.286 67 I C 0.191 176.330 176.117 0.036 0.000 1.009 67 I CA -0.441 60.866 61.300 0.011 0.000 1.111 67 I CB 1.716 39.692 38.000 -0.039 0.000 1.262 67 I HN 0.712 nan 8.210 nan 0.000 0.443 68 Q N 4.488 124.302 119.800 0.023 0.000 2.435 68 Q HA -0.266 4.074 4.340 0.001 0.000 0.312 68 Q C 1.131 177.169 176.000 0.063 0.000 1.333 68 Q CA 0.793 56.617 55.803 0.035 0.000 0.883 68 Q CB -1.187 27.565 28.738 0.024 0.000 1.170 68 Q HN 1.259 nan 8.270 nan 0.000 0.443 69 G N -1.049 107.804 108.800 0.088 0.000 2.179 69 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 69 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 69 G C 0.011 174.990 174.900 0.131 0.000 0.977 69 G CA 0.579 45.751 45.100 0.119 0.000 0.641 69 G HN 0.171 nan 8.290 nan 0.000 0.533 70 K N 0.389 120.858 120.400 0.115 0.000 2.159 70 K HA 0.583 4.903 4.320 0.001 0.000 0.266 70 K C 0.515 177.201 176.600 0.142 0.000 0.975 70 K CA -0.901 55.455 56.287 0.116 0.000 0.865 70 K CB 1.524 34.087 32.500 0.104 0.000 1.087 70 K HN 0.274 nan 8.250 nan 0.000 0.446 71 I N 4.083 124.724 120.570 0.118 0.000 2.421 71 I HA -0.014 4.156 4.170 0.001 0.000 0.291 71 I C 1.257 177.455 176.117 0.135 0.000 1.089 71 I CA -0.081 61.279 61.300 0.100 0.000 1.354 71 I CB 0.112 38.099 38.000 -0.021 0.000 1.413 71 I HN 0.585 nan 8.210 nan 0.000 0.513 72 F N 8.308 128.302 119.950 0.073 0.000 2.219 72 F HA 0.088 4.616 4.527 0.001 0.000 0.294 72 F C 0.928 176.783 175.800 0.091 0.000 1.086 72 F CA 0.685 58.742 58.000 0.095 0.000 1.330 72 F CB 0.266 39.341 39.000 0.125 0.000 1.047 72 F HN 0.418 nan 8.300 nan 0.000 0.495 73 K N -0.255 120.118 120.400 -0.046 0.000 2.579 73 K HA 0.496 4.816 4.320 0.001 0.000 0.284 73 K C -1.851 174.638 176.600 -0.186 0.000 0.990 73 K CA -0.801 55.353 56.287 -0.221 0.000 0.880 73 K CB 1.522 33.835 32.500 -0.311 0.000 1.488 73 K HN 0.088 nan 8.250 nan 0.000 0.425 74 I N 1.115 121.526 120.570 -0.265 0.000 2.465 74 I HA 0.619 4.789 4.170 0.001 0.000 0.291 74 I C -0.085 175.765 176.117 -0.446 0.000 1.014 74 I CA -0.637 60.459 61.300 -0.341 0.000 1.093 74 I CB 2.192 40.036 38.000 -0.261 0.000 1.267 74 I HN 0.925 nan 8.210 nan 0.000 0.431 75 G N 3.889 112.169 108.800 -0.867 0.000 2.788 75 G HA2 0.658 4.618 3.960 0.001 0.000 0.293 75 G HA3 0.658 4.618 3.960 0.001 0.000 0.293 75 G C -1.710 172.713 174.900 -0.796 0.000 1.392 75 G CA -0.341 44.219 45.100 -0.899 0.000 0.810 75 G HN 0.714 nan 8.290 nan 0.000 0.508 76 H N -1.763 117.084 119.070 -0.372 0.000 3.008 76 H HA 0.816 5.372 4.556 0.001 0.000 0.354 76 H C -1.821 173.606 175.328 0.166 0.000 1.252 76 H CA -0.675 55.338 56.048 -0.057 0.000 1.117 76 H CB 1.673 31.399 29.762 -0.060 0.000 1.857 76 H HN 0.739 nan 8.280 nan 0.000 0.547 77 S N 1.047 116.822 115.700 0.125 0.000 2.533 77 S HA 0.279 4.750 4.470 0.001 0.000 0.271 77 S C 0.919 175.604 174.600 0.142 0.000 1.143 77 S CA -0.592 57.633 58.200 0.042 0.000 0.891 77 S CB 0.792 64.045 63.200 0.088 0.000 1.105 77 S HN 0.711 nan 8.310 nan 0.000 0.468 78 I N 1.883 122.512 120.570 0.097 0.000 3.428 78 I HA 0.223 4.394 4.170 0.001 0.000 0.286 78 I C 0.883 177.093 176.117 0.156 0.000 1.287 78 I CA 0.256 61.628 61.300 0.120 0.000 1.396 78 I CB -0.639 37.368 38.000 0.010 0.000 1.062 78 I HN 0.593 nan 8.210 nan 0.000 0.471 79 T N -0.872 113.752 114.554 0.116 0.000 2.910 79 T HA 0.585 4.935 4.350 0.001 0.000 0.279 79 T C -2.676 172.112 174.700 0.147 0.000 0.989 79 T CA -1.952 60.226 62.100 0.130 0.000 0.968 79 T CB 1.271 70.187 68.868 0.080 0.000 1.135 79 T HN -0.107 nan 8.240 nan 0.000 0.562 80 P HA 0.232 nan 4.420 nan 0.000 0.272 80 P C 0.958 178.332 177.300 0.123 0.000 1.240 80 P CA -0.613 62.579 63.100 0.154 0.000 0.791 80 P CB 0.261 32.029 31.700 0.115 0.000 0.978 81 I N 1.634 122.288 120.570 0.141 0.000 2.248 81 I HA -0.267 3.903 4.170 0.001 0.000 0.248 81 I C 1.907 178.059 176.117 0.057 0.000 1.107 81 I CA 2.459 63.807 61.300 0.080 0.000 1.373 81 I CB -1.218 36.840 38.000 0.097 0.000 1.055 81 I HN 0.461 nan 8.210 nan 0.000 0.418 82 T N -1.858 112.734 114.554 0.064 0.000 2.720 82 T HA -0.241 4.110 4.350 0.001 0.000 0.268 82 T C 1.982 176.709 174.700 0.045 0.000 1.037 82 T CA 1.583 63.712 62.100 0.048 0.000 1.144 82 T CB -0.581 68.314 68.868 0.044 0.000 0.864 82 T HN 0.384 nan 8.240 nan 0.000 0.444 83 K N 0.421 120.848 120.400 0.045 0.000 2.155 83 K HA 0.082 4.402 4.320 0.001 0.000 0.203 83 K C 2.649 179.255 176.600 0.010 0.000 1.052 83 K CA 0.885 57.191 56.287 0.031 0.000 0.948 83 K CB -0.152 32.370 32.500 0.036 0.000 0.728 83 K HN 0.177 nan 8.250 nan 0.000 0.448 84 R N 1.442 121.945 120.500 0.003 0.000 2.096 84 R HA -0.091 4.249 4.340 0.001 0.000 0.235 84 R C 1.882 178.194 176.300 0.020 0.000 1.127 84 R CA 1.231 57.302 56.100 -0.049 0.000 0.968 84 R CB -0.660 29.597 30.300 -0.071 0.000 0.861 84 R HN -0.052 nan 8.270 nan 0.000 0.440 85 V N 0.455 120.442 119.914 0.122 0.000 2.427 85 V HA -0.186 3.934 4.120 0.001 0.000 0.248 85 V C 2.202 178.385 176.094 0.148 0.000 1.051 85 V CA 1.764 64.192 62.300 0.215 0.000 1.048 85 V CB -0.547 31.342 31.823 0.110 0.000 0.666 85 V HN 0.305 nan 8.190 nan 0.000 0.456 86 Q N -0.191 119.656 119.800 0.077 0.000 2.167 86 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 86 Q C 2.545 178.580 176.000 0.058 0.000 0.970 86 Q CA 1.817 57.658 55.803 0.064 0.000 0.855 86 Q CB -0.673 28.090 28.738 0.042 0.000 0.911 86 Q HN 0.607 nan 8.270 nan 0.000 0.438 87 S N -1.140 114.567 115.700 0.011 0.000 2.368 87 S HA -0.141 4.330 4.470 0.001 0.000 0.224 87 S C 1.591 176.190 174.600 -0.003 0.000 1.029 87 S CA 0.775 58.951 58.200 -0.039 0.000 0.988 87 S CB -0.268 62.849 63.200 -0.138 0.000 0.838 87 S HN 0.443 nan 8.310 nan 0.000 0.462 88 Y N 2.365 122.716 120.300 0.084 0.000 2.256 88 Y HA 0.002 4.552 4.550 0.001 0.000 0.288 88 Y C 2.307 178.258 175.900 0.085 0.000 1.155 88 Y CA 1.218 59.380 58.100 0.103 0.000 1.203 88 Y CB -0.568 37.962 38.460 0.117 0.000 0.980 88 Y HN 0.326 nan 8.280 nan 0.000 0.530 89 N N -1.470 117.359 118.700 0.215 0.000 2.571 89 N HA -0.105 4.635 4.740 0.001 0.000 0.189 89 N C 1.214 176.836 175.510 0.188 0.000 1.154 89 N CA 0.686 53.828 53.050 0.154 0.000 0.907 89 N CB -0.472 38.081 38.487 0.110 0.000 0.977 89 N HN 0.299 nan 8.380 nan 0.000 0.449 90 C N -0.471 118.954 119.300 0.209 0.000 2.562 90 C HA 0.157 4.618 4.460 0.001 0.000 0.266 90 C C 2.002 177.203 174.990 0.352 0.000 1.382 90 C CA -0.322 58.876 59.018 0.299 0.000 1.742 90 C CB -1.229 26.613 27.740 0.170 0.000 1.812 90 C HN 0.385 nan 8.230 nan 0.000 0.559 91 G N 0.996 109.949 108.800 0.255 0.000 3.374 91 G HA2 0.071 4.032 3.960 0.001 0.000 0.252 91 G HA3 0.071 4.032 3.960 0.001 0.000 0.252 91 G C 0.373 175.397 174.900 0.207 0.000 1.326 91 G CA -0.119 45.141 45.100 0.265 0.000 1.133 91 G HN 0.556 nan 8.290 nan 0.000 0.528 92 K N -0.295 120.146 120.400 0.068 0.000 2.202 92 K HA 0.206 4.527 4.320 0.001 0.000 0.264 92 K C 1.210 177.775 176.600 -0.059 0.000 1.010 92 K CA -0.716 55.479 56.287 -0.152 0.000 0.940 92 K CB 2.079 34.200 32.500 -0.631 0.000 0.983 92 K HN -0.090 nan 8.250 nan 0.000 0.475 93 V N 1.840 121.745 119.914 -0.015 0.000 2.324 93 V HA -0.285 3.836 4.120 0.001 0.000 0.250 93 V C 2.318 178.378 176.094 -0.056 0.000 1.060 93 V CA 2.337 64.669 62.300 0.053 0.000 1.042 93 V CB -0.582 31.265 31.823 0.041 0.000 0.650 93 V HN 0.855 nan 8.190 nan 0.000 0.450 94 E N -0.322 119.781 120.200 -0.161 0.000 2.106 94 E HA -0.208 4.143 4.350 0.001 0.000 0.192 94 E C 1.981 178.615 176.600 0.057 0.000 0.984 94 E CA 1.638 57.983 56.400 -0.092 0.000 0.806 94 E CB -0.304 29.324 29.700 -0.120 0.000 0.750 94 E HN 0.687 nan 8.360 nan 0.000 0.458 95 Y N -0.089 120.222 120.300 0.018 0.000 2.286 95 Y HA 0.131 4.682 4.550 0.001 0.000 0.293 95 Y C 2.332 178.217 175.900 -0.025 0.000 1.124 95 Y CA 0.937 59.041 58.100 0.008 0.000 1.178 95 Y CB -0.959 37.519 38.460 0.030 0.000 1.010 95 Y HN 0.036 nan 8.280 nan 0.000 0.536 96 R N 1.546 122.084 120.500 0.063 0.000 2.091 96 R HA -0.164 4.177 4.340 0.001 0.000 0.238 96 R C 2.212 178.431 176.300 -0.134 0.000 1.136 96 R CA 1.884 57.900 56.100 -0.140 0.000 0.959 96 R CB -0.437 29.536 30.300 -0.546 0.000 0.856 96 R HN 0.335 nan 8.270 nan 0.000 0.437 97 K N -0.353 119.996 120.400 -0.086 0.000 2.057 97 K HA -0.112 4.208 4.320 0.001 0.000 0.207 97 K C 0.936 177.522 176.600 -0.024 0.000 1.049 97 K CA 1.778 58.028 56.287 -0.062 0.000 0.931 97 K CB -0.068 32.410 32.500 -0.038 0.000 0.714 97 K HN 0.190 nan 8.250 nan 0.000 0.440 98 N N -0.227 118.484 118.700 0.019 0.000 2.467 98 N HA 0.022 4.762 4.740 0.001 0.000 0.184 98 N C 0.630 176.146 175.510 0.011 0.000 1.106 98 N CA 1.051 54.117 53.050 0.026 0.000 0.892 98 N CB 0.685 39.209 38.487 0.062 0.000 0.969 98 N HN 0.477 nan 8.380 nan 0.000 0.454 99 G N 0.363 109.163 108.800 0.001 0.000 2.160 99 G HA2 -0.305 3.655 3.960 0.001 0.000 0.251 99 G HA3 -0.305 3.655 3.960 0.001 0.000 0.251 99 G C 0.874 175.776 174.900 0.003 0.000 1.008 99 G CA 1.113 46.207 45.100 -0.010 0.000 0.724 99 G HN 0.478 nan 8.290 nan 0.000 0.514 100 T N -3.233 111.334 114.554 0.022 0.000 3.023 100 T HA 0.380 4.730 4.350 0.001 0.000 0.253 100 T C 1.526 176.236 174.700 0.017 0.000 1.038 100 T CA 0.944 63.044 62.100 0.001 0.000 0.962 100 T CB -0.242 68.603 68.868 -0.040 0.000 1.018 100 T HN 1.480 nan 8.240 nan 0.000 0.521 101 C N 2.562 121.908 119.300 0.077 0.000 2.358 101 C HA 0.884 5.344 4.460 0.001 0.000 0.354 101 C C 0.862 175.904 174.990 0.086 0.000 1.183 101 C CA -0.993 58.090 59.018 0.107 0.000 2.150 101 C CB 0.948 28.817 27.740 0.214 0.000 2.361 101 C HN 0.527 nan 8.230 nan 0.000 0.535 102 S N 0.916 116.671 115.700 0.091 0.000 2.576 102 S HA 0.259 4.730 4.470 0.001 0.000 0.276 102 S C 1.180 175.872 174.600 0.153 0.000 1.339 102 S CA 0.394 58.648 58.200 0.089 0.000 1.039 102 S CB 0.750 63.990 63.200 0.067 0.000 0.902 102 S HN 1.288 nan 8.310 nan 0.000 0.516 103 T N -0.008 114.628 114.554 0.136 0.000 2.788 103 T HA -0.156 4.194 4.350 0.001 0.000 0.268 103 T C 1.701 176.587 174.700 0.310 0.000 1.044 103 T CA 1.812 64.038 62.100 0.210 0.000 1.139 103 T CB -1.469 67.482 68.868 0.139 0.000 0.867 103 T HN 0.657 nan 8.240 nan 0.000 0.454 104 T N 2.443 117.140 114.554 0.239 0.000 2.652 104 T HA -0.114 4.236 4.350 0.001 0.000 0.267 104 T C 2.075 177.018 174.700 0.405 0.000 1.039 104 T CA 1.555 63.838 62.100 0.304 0.000 1.153 104 T CB -0.529 68.462 68.868 0.204 0.000 0.863 104 T HN 0.424 nan 8.240 nan 0.000 0.428 105 N N 0.341 119.231 118.700 0.316 0.000 2.120 105 N HA -0.078 4.663 4.740 0.001 0.000 0.188 105 N C 1.562 177.285 175.510 0.355 0.000 1.024 105 N CA 0.976 54.240 53.050 0.357 0.000 0.852 105 N CB -0.624 37.992 38.487 0.215 0.000 1.003 105 N HN 0.476 nan 8.380 nan 0.000 0.424 106 Y N 1.046 121.474 120.300 0.213 0.000 2.053 106 Y HA -0.276 4.275 4.550 0.001 0.000 0.277 106 Y C 2.354 178.366 175.900 0.187 0.000 1.159 106 Y CA 1.643 59.844 58.100 0.168 0.000 1.125 106 Y CB -0.935 37.612 38.460 0.145 0.000 0.969 106 Y HN 0.033 nan 8.280 nan 0.000 0.492 107 F N -0.062 119.925 119.950 0.062 0.000 2.095 107 F HA -0.219 4.308 4.527 0.001 0.000 0.298 107 F C 2.050 177.881 175.800 0.052 0.000 1.104 107 F CA 2.119 60.111 58.000 -0.012 0.000 1.232 107 F CB -0.882 38.196 39.000 0.131 0.000 0.987 107 F HN -0.047 nan 8.300 nan 0.000 0.475 108 V N 0.324 120.260 119.914 0.037 0.000 2.323 108 V HA -0.228 3.893 4.120 0.001 0.000 0.244 108 V C 2.331 178.320 176.094 -0.176 0.000 1.041 108 V CA 1.619 63.911 62.300 -0.013 0.000 1.025 108 V CB -0.804 31.205 31.823 0.311 0.000 0.656 108 V HN 0.453 nan 8.190 nan 0.000 0.451 109 L N 0.134 121.326 121.223 -0.052 0.000 2.012 109 L HA -0.193 4.147 4.340 0.001 0.000 0.210 109 L C 2.515 179.256 176.870 -0.215 0.000 1.073 109 L CA 2.002 56.782 54.840 -0.100 0.000 0.748 109 L CB -0.777 41.291 42.059 0.015 0.000 0.891 109 L HN 0.263 nan 8.230 nan 0.000 0.431 110 Q N -0.705 118.917 119.800 -0.296 0.000 2.119 110 Q HA -0.110 4.230 4.340 0.001 0.000 0.201 110 Q C 2.383 178.191 176.000 -0.320 0.000 0.972 110 Q CA 1.705 57.310 55.803 -0.330 0.000 0.847 110 Q CB -0.498 27.938 28.738 -0.504 0.000 0.903 110 Q HN 0.564 nan 8.270 nan 0.000 0.433 111 S N 0.934 116.379 115.700 -0.425 0.000 2.368 111 S HA -0.016 4.455 4.470 0.001 0.000 0.224 111 S C 2.087 176.461 174.600 -0.377 0.000 1.029 111 S CA 0.682 58.638 58.200 -0.407 0.000 0.988 111 S CB -0.166 62.672 63.200 -0.604 0.000 0.838 111 S HN 0.276 nan 8.310 nan 0.000 0.462 112 L N 1.012 121.970 121.223 -0.441 0.000 2.093 112 L HA -0.064 4.276 4.340 0.001 0.000 0.208 112 L C 2.202 178.898 176.870 -0.290 0.000 1.085 112 L CA 0.905 55.487 54.840 -0.429 0.000 0.755 112 L CB -0.576 41.197 42.059 -0.476 0.000 0.904 112 L HN 0.289 nan 8.230 nan 0.000 0.435 113 L N -0.215 120.865 121.223 -0.238 0.000 2.056 113 L HA -0.213 4.127 4.340 0.001 0.000 0.207 113 L C 2.679 179.459 176.870 -0.151 0.000 1.078 113 L CA 1.103 55.837 54.840 -0.175 0.000 0.749 113 L CB -0.354 41.616 42.059 -0.148 0.000 0.901 113 L HN 0.173 nan 8.230 nan 0.000 0.433 114 K N 0.843 121.149 120.400 -0.157 0.000 2.062 114 K HA -0.089 4.231 4.320 0.001 0.000 0.205 114 K C 1.868 178.402 176.600 -0.110 0.000 1.051 114 K CA 1.358 57.574 56.287 -0.118 0.000 0.941 114 K CB -0.238 32.198 32.500 -0.106 0.000 0.719 114 K HN 0.145 nan 8.250 nan 0.000 0.440 115 I N 0.559 121.045 120.570 -0.141 0.000 2.226 115 I HA -0.260 3.910 4.170 0.001 0.000 0.245 115 I C 0.527 176.572 176.117 -0.119 0.000 1.100 115 I CA 1.022 62.246 61.300 -0.127 0.000 1.374 115 I CB -0.334 37.562 38.000 -0.175 0.000 1.057 115 I HN 0.401 nan 8.210 nan 0.000 0.413 116 N N 1.282 119.896 118.700 -0.143 0.000 2.740 116 N HA -0.157 4.584 4.740 0.001 0.000 0.248 116 N C -0.790 174.651 175.510 -0.114 0.000 1.062 116 N CA 0.723 53.699 53.050 -0.123 0.000 0.704 116 N CB -0.547 37.884 38.487 -0.093 0.000 0.968 116 N HN 0.188 nan 8.380 nan 0.000 0.547 117 K N 0.284 120.602 120.400 -0.137 0.000 2.267 117 K HA 0.457 4.778 4.320 0.001 0.000 0.246 117 K C 0.628 177.137 176.600 -0.151 0.000 0.954 117 K CA -0.868 55.346 56.287 -0.122 0.000 0.824 117 K CB 1.161 33.596 32.500 -0.108 0.000 1.167 117 K HN 0.182 nan 8.250 nan 0.000 0.431 118 I N 1.571 122.065 120.570 -0.127 0.000 2.710 118 I HA -0.032 4.139 4.170 0.001 0.000 0.286 118 I C -0.004 176.013 176.117 -0.167 0.000 1.181 118 I CA -0.181 61.033 61.300 -0.144 0.000 1.430 118 I CB 0.475 38.410 38.000 -0.109 0.000 1.367 118 I HN 0.005 nan 8.210 nan 0.000 0.577 119 V N 6.344 126.122 119.914 -0.227 0.000 2.384 119 V HA 0.210 4.331 4.120 0.001 0.000 0.287 119 V C -0.129 175.822 176.094 -0.238 0.000 1.020 119 V CA -0.808 61.334 62.300 -0.263 0.000 0.850 119 V CB 1.372 32.923 31.823 -0.453 0.000 0.987 119 V HN 0.618 nan 8.190 nan 0.000 0.436 120 Q N 2.977 122.674 119.800 -0.171 0.000 2.304 120 Q HA 0.429 4.770 4.340 0.001 0.000 0.260 120 Q C -0.537 175.339 176.000 -0.207 0.000 0.965 120 Q CA 0.111 55.771 55.803 -0.238 0.000 0.898 120 Q CB 1.494 30.080 28.738 -0.253 0.000 1.196 120 Q HN 0.617 nan 8.270 nan 0.000 0.402 121 V N 4.517 124.284 119.914 -0.246 0.000 2.334 121 V HA 0.309 4.430 4.120 0.001 0.000 0.281 121 V C -0.983 175.052 176.094 -0.099 0.000 1.016 121 V CA -0.793 61.508 62.300 0.002 0.000 0.832 121 V CB 0.037 31.908 31.823 0.080 0.000 0.999 121 V HN 0.642 nan 8.190 nan 0.000 0.439 122 Y N 2.749 123.175 120.300 0.211 0.000 2.334 122 Y HA 0.739 5.290 4.550 0.001 0.000 0.328 122 Y C 0.527 176.750 175.900 0.539 0.000 1.130 122 Y CA -0.335 57.953 58.100 0.313 0.000 1.163 122 Y CB 1.760 40.352 38.460 0.219 0.000 1.207 122 Y HN 0.704 nan 8.280 nan 0.000 0.471 123 A N 3.417 126.616 122.820 0.632 0.000 2.475 123 A HA 0.751 5.071 4.320 0.001 0.000 0.301 123 A C -2.107 175.445 177.584 -0.054 0.000 1.059 123 A CA -0.600 51.599 52.037 0.270 0.000 0.710 123 A CB 1.094 20.066 19.000 -0.047 0.000 1.288 123 A HN 0.578 nan 8.150 nan 0.000 0.408 124 F N 1.656 121.180 119.950 -0.710 0.000 2.518 124 F HA 0.766 5.293 4.527 0.001 0.000 0.323 124 F C -1.998 173.461 175.800 -0.569 0.000 1.129 124 F CA -1.789 55.752 58.000 -0.764 0.000 0.920 124 F CB 1.262 39.432 39.000 -1.384 0.000 1.160 124 F HN 0.372 nan 8.300 nan 0.000 0.440 125 F N 7.438 126.970 119.950 -0.697 0.000 2.308 125 F HA 0.448 4.975 4.527 0.001 0.000 0.370 125 F C -2.083 173.178 175.800 -0.899 0.000 1.100 125 F CA -2.300 55.339 58.000 -0.603 0.000 1.108 125 F CB 0.516 39.385 39.000 -0.218 0.000 1.293 125 F HN 0.294 nan 8.300 nan 0.000 0.478 126 P HA 0.004 nan 4.420 nan 0.000 0.269 126 P C -0.228 176.993 177.300 -0.132 0.000 1.215 126 P CA -0.157 62.626 63.100 -0.529 0.000 0.780 126 P CB 0.846 32.379 31.700 -0.278 0.000 0.898 127 E N 1.612 121.809 120.200 -0.006 0.000 2.373 127 E HA 0.073 4.423 4.350 0.001 0.000 0.267 127 E C 0.043 176.670 176.600 0.045 0.000 1.032 127 E CA 0.120 56.544 56.400 0.039 0.000 0.889 127 E CB 0.503 30.247 29.700 0.072 0.000 0.984 127 E HN 0.414 nan 8.360 nan 0.000 0.425 128 Q N 3.356 123.191 119.800 0.059 0.000 2.278 128 Q HA 0.298 4.639 4.340 0.001 0.000 0.257 128 Q C -2.082 173.979 176.000 0.102 0.000 0.928 128 Q CA -1.906 53.949 55.803 0.087 0.000 0.932 128 Q CB 1.401 30.200 28.738 0.102 0.000 1.221 128 Q HN 0.250 nan 8.270 nan 0.000 0.434 129 P HA 0.041 nan 4.420 nan 0.000 0.274 129 P C -0.650 176.773 177.300 0.205 0.000 1.237 129 P CA -0.299 62.884 63.100 0.138 0.000 0.793 129 P CB 0.861 32.637 31.700 0.125 0.000 0.977 130 T N 2.248 116.892 114.554 0.150 0.000 2.845 130 T HA 0.501 4.851 4.350 0.001 0.000 0.288 130 T C -0.303 174.520 174.700 0.205 0.000 0.980 130 T CA 0.166 62.334 62.100 0.113 0.000 1.071 130 T CB -0.048 68.838 68.868 0.031 0.000 0.941 130 T HN 0.404 nan 8.240 nan 0.000 0.487 131 Y N -0.922 119.421 120.300 0.072 0.000 2.588 131 Y HA 0.763 5.314 4.550 0.001 0.000 0.343 131 Y C -0.611 175.355 175.900 0.109 0.000 1.065 131 Y CA -1.306 56.833 58.100 0.065 0.000 1.038 131 Y CB 0.906 39.392 38.460 0.043 0.000 1.297 131 Y HN 0.450 nan 8.280 nan 0.000 0.467 132 T N 3.400 118.070 114.554 0.193 0.000 2.856 132 T HA 0.727 5.077 4.350 0.001 0.000 0.283 132 T C -0.988 173.773 174.700 0.103 0.000 1.008 132 T CA -0.671 61.495 62.100 0.110 0.000 0.997 132 T CB 1.314 70.213 68.868 0.050 0.000 0.992 132 T HN 0.640 nan 8.240 nan 0.000 0.454 133 L N 3.221 124.499 121.223 0.092 0.000 2.528 133 L HA 0.424 4.765 4.340 0.001 0.000 0.267 133 L C -0.838 175.988 176.870 -0.073 0.000 0.961 133 L CA -1.027 53.694 54.840 -0.199 0.000 0.866 133 L CB 1.342 43.259 42.059 -0.236 0.000 1.248 133 L HN 0.704 nan 8.230 nan 0.000 0.404 134 F N 2.027 122.048 119.950 0.118 0.000 3.074 134 F HA -0.208 4.320 4.527 0.001 0.000 0.287 134 F C 1.416 177.262 175.800 0.076 0.000 0.932 134 F CA 0.944 58.998 58.000 0.090 0.000 0.995 134 F CB -2.109 36.947 39.000 0.093 0.000 0.966 134 F HN 0.862 nan 8.300 nan 0.000 0.721 135 G N -0.388 108.505 108.800 0.155 0.000 2.153 135 G HA2 -0.327 3.634 3.960 0.001 0.000 0.252 135 G HA3 -0.327 3.634 3.960 0.001 0.000 0.252 135 G C 0.199 175.133 174.900 0.056 0.000 0.994 135 G CA 0.426 45.582 45.100 0.092 0.000 0.698 135 G HN 0.601 nan 8.290 nan 0.000 0.521 136 K N 0.405 120.846 120.400 0.068 0.000 2.371 136 K HA 0.625 4.945 4.320 0.001 0.000 0.251 136 K C 0.086 176.595 176.600 -0.153 0.000 0.934 136 K CA -0.273 55.975 56.287 -0.065 0.000 0.798 136 K CB 1.888 34.344 32.500 -0.073 0.000 1.204 136 K HN 0.247 nan 8.250 nan 0.000 0.427 137 T N -0.875 113.487 114.554 -0.320 0.000 2.902 137 T HA 0.540 4.891 4.350 0.001 0.000 0.283 137 T C -0.688 173.637 174.700 -0.625 0.000 1.009 137 T CA -0.607 61.311 62.100 -0.303 0.000 1.051 137 T CB 0.438 69.199 68.868 -0.177 0.000 0.999 137 T HN 0.381 nan 8.240 nan 0.000 0.474 138 Y N 0.116 120.121 120.300 -0.492 0.000 2.512 138 Y HA 0.584 5.134 4.550 0.001 0.000 0.348 138 Y C 0.081 175.651 175.900 -0.550 0.000 0.990 138 Y CA -1.059 56.673 58.100 -0.613 0.000 1.033 138 Y CB 2.693 40.549 38.460 -1.007 0.000 1.259 138 Y HN 0.724 nan 8.280 nan 0.000 0.461 139 Q N 3.280 123.004 119.800 -0.127 0.000 2.444 139 Q HA 0.388 4.729 4.340 0.001 0.000 0.251 139 Q C -2.125 173.919 176.000 0.073 0.000 0.939 139 Q CA -0.490 55.318 55.803 0.008 0.000 0.740 139 Q CB 1.049 29.787 28.738 -0.001 0.000 1.308 139 Q HN 0.865 nan 8.270 nan 0.000 0.461 140 D N 0.143 120.659 120.400 0.193 0.000 2.946 140 D HA 0.157 4.797 4.640 0.001 0.000 0.337 140 D C 0.088 176.536 176.300 0.246 0.000 1.332 140 D CA -0.055 54.045 54.000 0.167 0.000 0.935 140 D CB 0.153 40.991 40.800 0.064 0.000 1.440 140 D HN 0.230 nan 8.370 nan 0.000 0.540 141 S N -1.550 114.317 115.700 0.280 0.000 2.575 141 S HA 0.227 4.697 4.470 0.001 0.000 0.215 141 S C 0.122 174.946 174.600 0.373 0.000 0.966 141 S CA -0.422 57.956 58.200 0.296 0.000 0.911 141 S CB -0.560 62.812 63.200 0.286 0.000 0.780 141 S HN 0.283 nan 8.310 nan 0.000 0.514 142 F N 4.023 124.026 119.950 0.088 0.000 2.389 142 F HA 0.477 5.005 4.527 0.001 0.000 0.337 142 F C 1.309 177.070 175.800 -0.064 0.000 1.112 142 F CA -1.753 56.267 58.000 0.034 0.000 1.192 142 F CB 0.789 39.823 39.000 0.056 0.000 1.185 142 F HN 0.182 nan 8.300 nan 0.000 0.552 143 S N 0.435 116.149 115.700 0.025 0.000 2.573 143 S HA 0.039 4.510 4.470 0.001 0.000 0.277 143 S C 1.029 175.536 174.600 -0.155 0.000 1.346 143 S CA -0.222 57.919 58.200 -0.098 0.000 1.034 143 S CB 0.688 63.831 63.200 -0.096 0.000 0.879 143 S HN 0.656 nan 8.310 nan 0.000 0.528 144 T N 2.086 116.448 114.554 -0.321 0.000 2.788 144 T HA -0.135 4.216 4.350 0.001 0.000 0.268 144 T C 2.241 176.858 174.700 -0.139 0.000 1.044 144 T CA 1.679 63.554 62.100 -0.376 0.000 1.139 144 T CB -0.785 67.841 68.868 -0.403 0.000 0.867 144 T HN 0.917 nan 8.240 nan 0.000 0.454 145 S N 1.707 117.349 115.700 -0.096 0.000 2.368 145 S HA -0.096 4.375 4.470 0.001 0.000 0.224 145 S C 2.007 176.606 174.600 -0.001 0.000 1.029 145 S CA 1.173 59.348 58.200 -0.041 0.000 0.988 145 S CB -0.333 62.841 63.200 -0.042 0.000 0.838 145 S HN 0.505 nan 8.310 nan 0.000 0.462 146 K N 1.155 121.555 120.400 0.001 0.000 2.057 146 K HA -0.075 4.245 4.320 0.001 0.000 0.206 146 K C 2.534 179.251 176.600 0.196 0.000 1.050 146 K CA 1.235 57.548 56.287 0.043 0.000 0.935 146 K CB -0.189 32.261 32.500 -0.083 0.000 0.715 146 K HN 0.272 nan 8.250 nan 0.000 0.439 147 R N 0.891 121.540 120.500 0.248 0.000 2.081 147 R HA -0.029 4.312 4.340 0.001 0.000 0.235 147 R C 1.913 178.243 176.300 0.050 0.000 1.131 147 R CA 1.866 58.072 56.100 0.176 0.000 0.960 147 R CB -0.933 29.413 30.300 0.077 0.000 0.856 147 R HN 0.304 nan 8.270 nan 0.000 0.436 148 A N 0.785 123.633 122.820 0.045 0.000 1.908 148 A HA -0.221 4.099 4.320 0.001 0.000 0.218 148 A C 2.165 179.842 177.584 0.155 0.000 1.181 148 A CA 1.801 53.903 52.037 0.108 0.000 0.627 148 A CB -0.759 18.280 19.000 0.065 0.000 0.818 148 A HN 0.631 nan 8.150 nan 0.000 0.445 149 E N -0.125 120.137 120.200 0.104 0.000 2.051 149 E HA -0.275 4.075 4.350 0.001 0.000 0.192 149 E C 1.886 178.540 176.600 0.090 0.000 0.991 149 E CA 1.568 58.017 56.400 0.081 0.000 0.799 149 E CB -0.266 29.462 29.700 0.047 0.000 0.748 149 E HN 0.596 nan 8.360 nan 0.000 0.449 150 N N 0.006 118.777 118.700 0.118 0.000 2.036 150 N HA -0.185 4.555 4.740 0.001 0.000 0.195 150 N C 1.835 177.409 175.510 0.108 0.000 1.037 150 N CA 1.850 54.975 53.050 0.125 0.000 0.855 150 N CB -0.297 38.290 38.487 0.167 0.000 1.033 150 N HN 0.026 nan 8.380 nan 0.000 0.423 151 V N 0.818 120.801 119.914 0.115 0.000 2.295 151 V HA -0.188 3.932 4.120 0.001 0.000 0.246 151 V C 2.091 178.256 176.094 0.118 0.000 1.049 151 V CA 1.401 63.783 62.300 0.137 0.000 1.024 151 V CB -0.470 31.477 31.823 0.207 0.000 0.648 151 V HN 0.313 nan 8.190 nan 0.000 0.447 152 I N -0.804 119.838 120.570 0.120 0.000 2.226 152 I HA -0.238 3.933 4.170 0.001 0.000 0.245 152 I C 2.337 178.521 176.117 0.111 0.000 1.100 152 I CA 1.182 62.529 61.300 0.079 0.000 1.374 152 I CB -0.312 37.734 38.000 0.078 0.000 1.057 152 I HN 0.279 nan 8.210 nan 0.000 0.413 153 L N 1.031 122.306 121.223 0.086 0.000 2.093 153 L HA -0.194 4.146 4.340 0.001 0.000 0.208 153 L C 2.594 179.554 176.870 0.149 0.000 1.085 153 L CA 1.896 56.783 54.840 0.077 0.000 0.755 153 L CB -0.907 41.168 42.059 0.027 0.000 0.904 153 L HN 0.411 nan 8.230 nan 0.000 0.435 154 E N -1.689 118.583 120.200 0.121 0.000 2.107 154 E HA -0.222 4.129 4.350 0.001 0.000 0.191 154 E C 1.825 178.491 176.600 0.111 0.000 0.982 154 E CA 1.117 57.584 56.400 0.112 0.000 0.809 154 E CB -0.703 29.050 29.700 0.087 0.000 0.756 154 E HN 0.516 nan 8.360 nan 0.000 0.459 155 N N 0.525 119.288 118.700 0.105 0.000 2.188 155 N HA -0.166 4.575 4.740 0.001 0.000 0.184 155 N C 1.729 177.297 175.510 0.098 0.000 1.018 155 N CA 0.838 53.928 53.050 0.068 0.000 0.858 155 N CB -0.259 38.244 38.487 0.028 0.000 0.989 155 N HN 0.245 nan 8.380 nan 0.000 0.426 156 F N 1.648 121.617 119.950 0.033 0.000 2.095 156 F HA -0.070 4.458 4.527 0.001 0.000 0.298 156 F C 2.204 178.071 175.800 0.112 0.000 1.104 156 F CA 1.244 59.315 58.000 0.118 0.000 1.232 156 F CB -0.188 38.885 39.000 0.121 0.000 0.987 156 F HN -0.028 nan 8.300 nan 0.000 0.475 157 I N 0.414 121.178 120.570 0.322 0.000 2.394 157 I HA -0.278 3.892 4.170 0.001 0.000 0.251 157 I C 2.446 178.587 176.117 0.039 0.000 1.136 157 I CA 1.442 62.856 61.300 0.189 0.000 1.425 157 I CB -0.543 37.562 38.000 0.176 0.000 1.079 157 I HN 0.153 nan 8.210 nan 0.000 0.425 158 K N 1.137 121.543 120.400 0.009 0.000 2.057 158 K HA -0.182 4.138 4.320 0.001 0.000 0.206 158 K C 1.793 178.312 176.600 -0.135 0.000 1.050 158 K CA 1.711 57.971 56.287 -0.045 0.000 0.935 158 K CB 0.010 32.490 32.500 -0.033 0.000 0.715 158 K HN 0.247 nan 8.250 nan 0.000 0.439 159 N N 0.023 118.572 118.700 -0.252 0.000 2.250 159 N HA -0.084 4.657 4.740 0.001 0.000 0.181 159 N C 1.166 176.297 175.510 -0.632 0.000 1.017 159 N CA 1.038 53.799 53.050 -0.482 0.000 0.866 159 N CB -0.020 38.060 38.487 -0.678 0.000 0.985 159 N HN 0.398 nan 8.380 nan 0.000 0.429 160 H N -0.955 117.943 119.070 -0.286 0.000 2.986 160 H HA 0.183 4.739 4.556 0.001 0.000 0.267 160 H C 0.067 175.297 175.328 -0.163 0.000 1.072 160 H CA -0.090 55.773 56.048 -0.308 0.000 1.202 160 H CB 0.479 29.859 29.762 -0.637 0.000 1.535 160 H HN 0.041 nan 8.280 nan 0.000 0.522 161 N N 1.345 120.031 118.700 -0.022 0.000 2.754 161 N HA -0.199 4.541 4.740 0.001 0.000 0.248 161 N C -0.747 174.799 175.510 0.060 0.000 1.093 161 N CA 1.334 54.394 53.050 0.016 0.000 0.699 161 N CB -0.857 37.629 38.487 -0.002 0.000 1.016 161 N HN 0.724 nan 8.380 nan 0.000 0.552 162 K N -2.134 118.337 120.400 0.118 0.000 2.736 162 K HA 0.313 4.633 4.320 0.001 0.000 0.290 162 K C -1.246 175.552 176.600 0.330 0.000 1.033 162 K CA -1.201 55.185 56.287 0.166 0.000 0.852 162 K CB 0.811 33.391 32.500 0.134 0.000 1.494 162 K HN 0.118 nan 8.250 nan 0.000 0.378 163 K N 0.491 121.041 120.400 0.250 0.000 2.156 163 K HA 0.555 4.876 4.320 0.001 0.000 0.250 163 K C -2.600 174.073 176.600 0.121 0.000 0.955 163 K CA -1.895 54.517 56.287 0.207 0.000 0.855 163 K CB 1.282 33.825 32.500 0.072 0.000 1.101 163 K HN 0.333 nan 8.250 nan 0.000 0.434 164 P HA 0.001 nan 4.420 nan 0.000 0.267 164 P C 0.751 178.036 177.300 -0.025 0.000 1.200 164 P CA -0.163 62.900 63.100 -0.062 0.000 0.772 164 P CB 0.446 32.014 31.700 -0.220 0.000 0.855 165 I N 1.840 122.409 120.570 -0.002 0.000 2.315 165 I HA -0.218 3.952 4.170 0.001 0.000 0.251 165 I C 1.771 177.878 176.117 -0.017 0.000 1.125 165 I CA 2.008 63.307 61.300 -0.002 0.000 1.392 165 I CB -0.386 37.616 38.000 0.003 0.000 1.065 165 I HN 0.505 nan 8.210 nan 0.000 0.424 166 G N -0.185 108.595 108.800 -0.033 0.000 2.848 166 G HA2 -0.046 3.914 3.960 0.001 0.000 0.208 166 G HA3 -0.046 3.914 3.960 0.001 0.000 0.208 166 G C 0.300 175.173 174.900 -0.044 0.000 1.152 166 G CA -0.014 45.064 45.100 -0.037 0.000 0.789 166 G HN 0.394 nan 8.290 nan 0.000 0.531 167 C N -0.416 118.854 119.300 -0.050 0.000 2.411 167 C HA 0.708 5.168 4.460 0.001 0.000 0.330 167 C C 1.304 176.278 174.990 -0.027 0.000 1.224 167 C CA -0.325 58.663 59.018 -0.049 0.000 1.770 167 C CB 1.703 29.397 27.740 -0.077 0.000 2.297 167 C HN 0.298 nan 8.230 nan 0.000 0.507 168 T N -0.079 114.462 114.554 -0.022 0.000 3.174 168 T HA 0.070 4.420 4.350 0.001 0.000 0.252 168 T C 0.447 175.144 174.700 -0.005 0.000 0.984 168 T CA 0.142 62.236 62.100 -0.011 0.000 1.113 168 T CB -0.064 68.796 68.868 -0.014 0.000 1.088 168 T HN 0.654 nan 8.240 nan 0.000 0.442 169 Q N 2.111 121.906 119.800 -0.009 0.000 2.368 169 Q HA 0.441 4.781 4.340 0.001 0.000 0.237 169 Q C 0.187 176.192 176.000 0.009 0.000 0.987 169 Q CA -0.151 55.652 55.803 0.000 0.000 0.896 169 Q CB 0.967 29.702 28.738 -0.006 0.000 1.241 169 Q HN 0.484 nan 8.270 nan 0.000 0.485 170 T N 0.000 114.571 114.554 0.028 0.000 3.816 170 T HA 0.000 4.350 4.350 0.001 0.000 0.228 170 T CA 0.000 62.127 62.100 0.045 0.000 1.349 170 T CB 0.000 68.903 68.868 0.059 0.000 0.612 170 T HN 0.000 nan 8.240 nan 0.000 0.658