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 2c63_1_D DATA FIRST_RESID 3 DATA SEQUENCE DREQLLQRAR LAEQAERYDD MASAMKAVTE LNEPLSNEDR NLLSVAYKNV DATA SEQUENCE VGARRSSWRV ISSIEQKTMA DGNEKKLEKV KAYREKIEKE LETVCNDVLS DATA SEQUENCE LLDKFLIKNC NDFQYESKVF YLKMKGDYYR YLAEVASGEK KNSVVEASEA DATA SEQUENCE AYKEAFEISK EQMQPTHPIR LGLALNFSVF YYEIQNAPEQ ACLLAKQAFD DATA SEQUENCE DAIAELDTLN EDSYKDSTLI MQLLRDNLTL WTS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.290 176.300 -0.017 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 4 R N 1.960 122.450 120.500 -0.017 0.000 2.083 4 R HA -0.194 4.147 4.340 0.001 0.000 0.237 4 R C 1.972 178.264 176.300 -0.014 0.000 1.137 4 R CA 2.591 58.681 56.100 -0.018 0.000 0.951 4 R CB 0.052 30.341 30.300 -0.017 0.000 0.851 4 R HN 0.584 nan 8.270 nan 0.000 0.434 5 E N 0.724 120.917 120.200 -0.011 0.000 2.150 5 E HA -0.200 4.151 4.350 0.001 0.000 0.193 5 E C 1.813 178.407 176.600 -0.010 0.000 0.985 5 E CA 1.344 57.739 56.400 -0.009 0.000 0.814 5 E CB -0.464 29.232 29.700 -0.007 0.000 0.752 5 E HN 0.643 nan 8.360 nan 0.000 0.466 6 Q N -0.577 119.217 119.800 -0.011 0.000 2.119 6 Q HA 0.091 4.432 4.340 0.001 0.000 0.201 6 Q C 2.467 178.459 176.000 -0.013 0.000 0.972 6 Q CA 1.241 57.037 55.803 -0.012 0.000 0.847 6 Q CB -0.082 28.649 28.738 -0.012 0.000 0.903 6 Q HN 0.520 nan 8.270 nan 0.000 0.433 7 L N 0.124 121.337 121.223 -0.015 0.000 2.156 7 L HA -0.145 4.196 4.340 0.001 0.000 0.208 7 L C 2.136 178.998 176.870 -0.013 0.000 1.095 7 L CA 0.729 55.559 54.840 -0.017 0.000 0.770 7 L CB -0.201 41.845 42.059 -0.022 0.000 0.914 7 L HN 0.245 nan 8.230 nan 0.000 0.439 8 L N -0.944 120.273 121.223 -0.010 0.000 2.109 8 L HA -0.172 4.169 4.340 0.001 0.000 0.207 8 L C 2.612 179.480 176.870 -0.004 0.000 1.086 8 L CA 0.709 55.546 54.840 -0.005 0.000 0.760 8 L CB -0.347 41.710 42.059 -0.004 0.000 0.910 8 L HN 0.239 nan 8.230 nan 0.000 0.437 9 Q N 0.505 120.301 119.800 -0.007 0.000 2.119 9 Q HA -0.223 4.118 4.340 0.001 0.000 0.201 9 Q C 2.163 178.156 176.000 -0.012 0.000 0.972 9 Q CA 1.503 57.301 55.803 -0.008 0.000 0.847 9 Q CB -0.117 28.616 28.738 -0.009 0.000 0.903 9 Q HN 0.140 nan 8.270 nan 0.000 0.433 10 R N 0.097 120.588 120.500 -0.014 0.000 2.096 10 R HA -0.100 4.241 4.340 0.001 0.000 0.240 10 R C 1.956 178.243 176.300 -0.021 0.000 1.139 10 R CA 2.025 58.113 56.100 -0.020 0.000 0.952 10 R CB -1.047 29.241 30.300 -0.020 0.000 0.854 10 R HN 0.291 nan 8.270 nan 0.000 0.436 11 A N 0.571 123.383 122.820 -0.014 0.000 1.902 11 A HA -0.153 4.168 4.320 0.001 0.000 0.217 11 A C 2.246 179.829 177.584 -0.001 0.000 1.181 11 A CA 1.698 53.731 52.037 -0.006 0.000 0.623 11 A CB -0.513 18.490 19.000 0.005 0.000 0.818 11 A HN 0.415 nan 8.150 nan 0.000 0.443 12 R N -0.637 119.863 120.500 0.000 0.000 2.091 12 R HA -0.089 4.252 4.340 0.001 0.000 0.238 12 R C 2.081 178.373 176.300 -0.013 0.000 1.136 12 R CA 1.587 57.688 56.100 0.002 0.000 0.959 12 R CB -0.547 29.755 30.300 0.002 0.000 0.856 12 R HN 0.527 nan 8.270 nan 0.000 0.437 13 L N -0.099 121.110 121.223 -0.023 0.000 2.056 13 L HA -0.105 4.236 4.340 0.001 0.000 0.207 13 L C 2.714 179.548 176.870 -0.060 0.000 1.078 13 L CA 1.087 55.906 54.840 -0.035 0.000 0.749 13 L CB -0.586 41.454 42.059 -0.031 0.000 0.901 13 L HN 0.230 nan 8.230 nan 0.000 0.433 14 A N -0.075 122.704 122.820 -0.068 0.000 1.902 14 A HA -0.275 4.046 4.320 0.001 0.000 0.217 14 A C 2.241 179.717 177.584 -0.181 0.000 1.181 14 A CA 1.932 53.901 52.037 -0.114 0.000 0.623 14 A CB -0.562 18.384 19.000 -0.090 0.000 0.818 14 A HN 0.481 nan 8.150 nan 0.000 0.443 15 E N -0.711 119.427 120.200 -0.103 0.000 2.033 15 E HA -0.287 4.064 4.350 0.001 0.000 0.199 15 E C 2.157 178.691 176.600 -0.111 0.000 1.011 15 E CA 1.635 57.990 56.400 -0.074 0.000 0.815 15 E CB -0.159 29.570 29.700 0.048 0.000 0.755 15 E HN 0.557 nan 8.360 nan 0.000 0.451 16 Q N -0.233 119.528 119.800 -0.064 0.000 2.135 16 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 16 Q C 2.019 177.965 176.000 -0.091 0.000 0.981 16 Q CA 1.437 57.208 55.803 -0.053 0.000 0.856 16 Q CB -0.483 28.237 28.738 -0.030 0.000 0.902 16 Q HN 0.395 nan 8.270 nan 0.000 0.425 17 A N 0.717 123.463 122.820 -0.123 0.000 2.209 17 A HA -0.098 4.223 4.320 0.001 0.000 0.212 17 A C 0.295 177.750 177.584 -0.215 0.000 1.158 17 A CA 0.529 52.484 52.037 -0.136 0.000 0.742 17 A CB -0.355 18.576 19.000 -0.116 0.000 0.790 17 A HN 0.484 nan 8.150 nan 0.000 0.472 18 E N -1.203 118.778 120.200 -0.365 0.000 2.360 18 E HA -0.220 4.131 4.350 0.001 0.000 0.238 18 E C -0.342 175.847 176.600 -0.684 0.000 1.186 18 E CA 0.453 56.430 56.400 -0.705 0.000 0.719 18 E CB -1.346 28.176 29.700 -0.297 0.000 1.236 18 E HN 0.666 nan 8.360 nan 0.000 0.386 19 R N 0.697 120.861 120.500 -0.560 0.000 2.666 19 R HA 0.184 4.525 4.340 0.001 0.000 0.275 19 R C 0.080 176.216 176.300 -0.273 0.000 1.266 19 R CA -0.293 55.624 56.100 -0.306 0.000 1.401 19 R CB 0.280 30.475 30.300 -0.174 0.000 1.145 19 R HN 0.171 nan 8.270 nan 0.000 0.581 20 Y N -0.064 120.210 120.300 -0.042 0.000 2.457 20 Y HA -0.082 4.468 4.550 0.001 0.000 0.292 20 Y C 1.451 177.287 175.900 -0.106 0.000 1.125 20 Y CA 0.667 58.727 58.100 -0.067 0.000 1.254 20 Y CB 0.233 38.661 38.460 -0.053 0.000 1.012 20 Y HN 0.365 nan 8.280 nan 0.000 0.555 21 D N -0.036 120.390 120.400 0.042 0.000 2.144 21 D HA -0.141 4.500 4.640 0.001 0.000 0.200 21 D C 1.564 177.834 176.300 -0.050 0.000 0.978 21 D CA 1.310 55.296 54.000 -0.024 0.000 0.833 21 D CB -0.255 40.540 40.800 -0.007 0.000 0.961 21 D HN 0.246 nan 8.370 nan 0.000 0.470 22 D N -0.046 120.326 120.400 -0.046 0.000 2.123 22 D HA -0.134 4.507 4.640 0.001 0.000 0.196 22 D C 1.994 178.262 176.300 -0.054 0.000 0.992 22 D CA 0.565 54.535 54.000 -0.050 0.000 0.833 22 D CB -0.251 40.515 40.800 -0.058 0.000 0.954 22 D HN 0.177 nan 8.370 nan 0.000 0.455 23 M N 0.225 119.795 119.600 -0.049 0.000 2.086 23 M HA -0.165 4.315 4.480 0.001 0.000 0.261 23 M C 2.018 178.272 176.300 -0.078 0.000 1.067 23 M CA 1.647 56.929 55.300 -0.030 0.000 1.116 23 M CB 0.048 32.674 32.600 0.044 0.000 1.348 23 M HN 0.027 nan 8.290 nan 0.000 0.407 24 A N -0.546 122.167 122.820 -0.180 0.000 1.902 24 A HA -0.149 4.172 4.320 0.001 0.000 0.217 24 A C 2.114 179.577 177.584 -0.202 0.000 1.181 24 A CA 2.177 53.962 52.037 -0.420 0.000 0.623 24 A CB -0.975 17.555 19.000 -0.783 0.000 0.818 24 A HN 0.582 nan 8.150 nan 0.000 0.443 25 S N 0.015 115.647 115.700 -0.114 0.000 2.365 25 S HA -0.148 4.323 4.470 0.001 0.000 0.225 25 S C 2.311 176.894 174.600 -0.027 0.000 1.039 25 S CA 1.449 59.624 58.200 -0.041 0.000 1.033 25 S CB -0.557 62.624 63.200 -0.032 0.000 0.887 25 S HN 0.830 nan 8.310 nan 0.000 0.447 26 A N 1.324 124.124 122.820 -0.034 0.000 1.933 26 A HA -0.057 4.264 4.320 0.001 0.000 0.218 26 A C 2.085 179.661 177.584 -0.014 0.000 1.175 26 A CA 1.436 53.459 52.037 -0.023 0.000 0.628 26 A CB -0.441 18.546 19.000 -0.022 0.000 0.814 26 A HN 0.366 nan 8.150 nan 0.000 0.444 27 M N -0.632 118.968 119.600 -0.001 0.000 2.288 27 M HA 0.011 4.492 4.480 0.001 0.000 0.266 27 M C 1.979 178.302 176.300 0.039 0.000 1.072 27 M CA 1.467 56.785 55.300 0.030 0.000 1.132 27 M CB -1.086 31.557 32.600 0.072 0.000 1.386 27 M HN 0.572 nan 8.290 nan 0.000 0.432 28 K N 0.661 121.105 120.400 0.074 0.000 2.032 28 K HA -0.138 4.183 4.320 0.001 0.000 0.209 28 K C 1.898 178.454 176.600 -0.073 0.000 1.048 28 K CA 1.809 58.119 56.287 0.039 0.000 0.927 28 K CB -0.048 32.516 32.500 0.107 0.000 0.712 28 K HN 0.217 nan 8.250 nan 0.000 0.441 29 A N 0.482 123.269 122.820 -0.055 0.000 1.972 29 A HA -0.078 4.243 4.320 0.001 0.000 0.219 29 A C 2.180 179.699 177.584 -0.109 0.000 1.169 29 A CA 1.486 53.474 52.037 -0.082 0.000 0.635 29 A CB -0.429 18.542 19.000 -0.048 0.000 0.810 29 A HN 0.195 nan 8.150 nan 0.000 0.446 30 V N -0.505 119.356 119.914 -0.087 0.000 2.358 30 V HA -0.199 3.922 4.120 0.001 0.000 0.246 30 V C 2.687 178.687 176.094 -0.155 0.000 1.047 30 V CA 2.400 64.646 62.300 -0.090 0.000 1.035 30 V CB -1.237 30.558 31.823 -0.047 0.000 0.658 30 V HN 0.574 nan 8.190 nan 0.000 0.452 31 T N -0.288 114.143 114.554 -0.205 0.000 2.788 31 T HA -0.180 4.171 4.350 0.001 0.000 0.268 31 T C 1.701 175.993 174.700 -0.681 0.000 1.044 31 T CA 1.448 63.348 62.100 -0.333 0.000 1.139 31 T CB -0.232 68.455 68.868 -0.301 0.000 0.867 31 T HN 0.588 nan 8.240 nan 0.000 0.454 32 E N 0.649 120.446 120.200 -0.673 0.000 2.427 32 E HA 0.094 4.445 4.350 0.001 0.000 0.196 32 E C 1.794 178.183 176.600 -0.352 0.000 1.028 32 E CA 0.156 56.089 56.400 -0.779 0.000 0.864 32 E CB -0.206 29.234 29.700 -0.432 0.000 0.813 32 E HN 0.455 nan 8.360 nan 0.000 0.514 33 L N 0.682 121.768 121.223 -0.228 0.000 2.450 33 L HA -0.123 4.218 4.340 0.001 0.000 0.224 33 L C 0.672 177.504 176.870 -0.063 0.000 1.149 33 L CA 0.302 55.078 54.840 -0.107 0.000 0.816 33 L CB -0.468 41.545 42.059 -0.077 0.000 0.932 33 L HN 0.235 nan 8.230 nan 0.000 0.449 34 N N 0.523 119.168 118.700 -0.091 0.000 2.815 34 N HA -0.177 4.564 4.740 0.001 0.000 0.248 34 N C -0.409 175.132 175.510 0.052 0.000 1.110 34 N CA 0.677 53.763 53.050 0.061 0.000 0.699 34 N CB -0.811 37.758 38.487 0.136 0.000 1.040 34 N HN 0.524 nan 8.380 nan 0.000 0.555 35 E N -0.592 119.614 120.200 0.010 0.000 2.369 35 E HA 0.602 4.953 4.350 0.001 0.000 0.270 35 E C -2.398 174.214 176.600 0.019 0.000 0.909 35 E CA -1.819 54.590 56.400 0.016 0.000 0.775 35 E CB 1.050 30.752 29.700 0.002 0.000 1.270 35 E HN 0.057 nan 8.360 nan 0.000 0.445 36 P HA 0.041 nan 4.420 nan 0.000 0.268 36 P C -0.972 176.353 177.300 0.041 0.000 1.208 36 P CA 0.085 63.216 63.100 0.051 0.000 0.777 36 P CB 0.420 32.151 31.700 0.052 0.000 0.875 37 L N 1.173 122.439 121.223 0.072 0.000 2.289 37 L HA 0.309 4.650 4.340 0.001 0.000 0.285 37 L C 1.112 177.996 176.870 0.022 0.000 1.049 37 L CA -0.709 54.161 54.840 0.050 0.000 0.804 37 L CB 1.169 43.279 42.059 0.085 0.000 1.195 37 L HN 0.486 nan 8.230 nan 0.000 0.428 38 S N 1.808 117.505 115.700 -0.005 0.000 2.598 38 S HA 0.038 4.509 4.470 0.001 0.000 0.256 38 S C 1.030 175.588 174.600 -0.070 0.000 1.350 38 S CA -0.402 57.782 58.200 -0.027 0.000 0.984 38 S CB 0.561 63.749 63.200 -0.019 0.000 0.930 38 S HN 0.643 nan 8.310 nan 0.000 0.577 39 N N 1.717 120.367 118.700 -0.083 0.000 2.094 39 N HA -0.108 4.633 4.740 0.001 0.000 0.191 39 N C 2.204 177.646 175.510 -0.114 0.000 1.023 39 N CA 1.991 54.965 53.050 -0.127 0.000 0.857 39 N CB -1.372 37.071 38.487 -0.073 0.000 1.013 39 N HN 0.927 nan 8.380 nan 0.000 0.426 40 E N 1.473 121.638 120.200 -0.057 0.000 2.072 40 E HA -0.131 4.219 4.350 0.001 0.000 0.190 40 E C 1.572 178.157 176.600 -0.024 0.000 0.982 40 E CA 1.394 57.775 56.400 -0.031 0.000 0.803 40 E CB -0.692 29.002 29.700 -0.012 0.000 0.755 40 E HN 0.336 nan 8.360 nan 0.000 0.453 41 D N -0.184 120.201 120.400 -0.025 0.000 2.123 41 D HA -0.133 4.508 4.640 0.001 0.000 0.196 41 D C 2.035 178.337 176.300 0.003 0.000 0.992 41 D CA 1.265 55.263 54.000 -0.004 0.000 0.833 41 D CB -0.321 40.478 40.800 -0.001 0.000 0.954 41 D HN 0.365 nan 8.370 nan 0.000 0.455 42 R N 0.361 120.821 120.500 -0.067 0.000 2.083 42 R HA -0.074 4.266 4.340 0.001 0.000 0.237 42 R C 1.875 178.140 176.300 -0.059 0.000 1.137 42 R CA 1.111 57.124 56.100 -0.146 0.000 0.951 42 R CB 0.051 30.016 30.300 -0.559 0.000 0.851 42 R HN 0.167 nan 8.270 nan 0.000 0.434 43 N N 0.491 119.155 118.700 -0.061 0.000 2.244 43 N HA -0.130 4.610 4.740 0.001 0.000 0.183 43 N C 1.911 177.500 175.510 0.132 0.000 1.016 43 N CA 0.936 54.044 53.050 0.097 0.000 0.866 43 N CB -0.088 38.438 38.487 0.065 0.000 0.980 43 N HN 0.238 nan 8.380 nan 0.000 0.430 44 L N 0.605 121.882 121.223 0.089 0.000 2.012 44 L HA -0.174 4.167 4.340 0.001 0.000 0.210 44 L C 2.416 179.367 176.870 0.135 0.000 1.073 44 L CA 0.785 55.684 54.840 0.098 0.000 0.748 44 L CB -0.512 41.585 42.059 0.064 0.000 0.891 44 L HN 0.124 nan 8.230 nan 0.000 0.431 45 L N -0.575 120.743 121.223 0.159 0.000 1.989 45 L HA -0.241 4.100 4.340 0.001 0.000 0.211 45 L C 2.789 179.852 176.870 0.321 0.000 1.071 45 L CA 2.159 57.139 54.840 0.234 0.000 0.749 45 L CB -0.700 41.495 42.059 0.227 0.000 0.890 45 L HN 0.197 nan 8.230 nan 0.000 0.431 46 S N -1.318 114.592 115.700 0.351 0.000 2.365 46 S HA -0.201 4.270 4.470 0.001 0.000 0.225 46 S C 1.963 176.724 174.600 0.268 0.000 1.039 46 S CA 1.802 60.225 58.200 0.372 0.000 1.033 46 S CB -0.520 62.975 63.200 0.491 0.000 0.887 46 S HN 0.334 nan 8.310 nan 0.000 0.447 47 V N 2.033 122.066 119.914 0.199 0.000 2.307 47 V HA -0.111 4.010 4.120 0.001 0.000 0.245 47 V C 2.844 178.966 176.094 0.047 0.000 1.045 47 V CA 1.692 64.059 62.300 0.112 0.000 1.024 47 V CB -1.438 30.454 31.823 0.114 0.000 0.651 47 V HN 0.627 nan 8.190 nan 0.000 0.449 48 A N -0.766 122.107 122.820 0.089 0.000 1.859 48 A HA -0.287 4.034 4.320 0.001 0.000 0.217 48 A C 2.081 179.609 177.584 -0.093 0.000 1.198 48 A CA 2.384 54.423 52.037 0.004 0.000 0.629 48 A CB -0.921 18.032 19.000 -0.079 0.000 0.830 48 A HN 0.569 nan 8.150 nan 0.000 0.446 49 Y N -0.524 119.823 120.300 0.078 0.000 2.373 49 Y HA -0.068 4.483 4.550 0.001 0.000 0.293 49 Y C 2.378 178.375 175.900 0.161 0.000 1.129 49 Y CA 1.652 59.813 58.100 0.102 0.000 1.226 49 Y CB -0.160 38.325 38.460 0.042 0.000 1.000 49 Y HN 0.329 nan 8.280 nan 0.000 0.549 50 K N 0.649 121.204 120.400 0.259 0.000 2.057 50 K HA -0.150 4.171 4.320 0.001 0.000 0.207 50 K C 1.629 178.188 176.600 -0.070 0.000 1.049 50 K CA 1.762 58.118 56.287 0.115 0.000 0.931 50 K CB -0.259 32.285 32.500 0.073 0.000 0.714 50 K HN 0.240 nan 8.250 nan 0.000 0.440 51 N N -0.314 118.262 118.700 -0.208 0.000 2.207 51 N HA -0.105 4.636 4.740 0.001 0.000 0.182 51 N C 1.715 177.105 175.510 -0.200 0.000 1.020 51 N CA 1.380 54.190 53.050 -0.400 0.000 0.858 51 N CB 0.012 37.786 38.487 -1.188 0.000 0.991 51 N HN -0.007 nan 8.380 nan 0.000 0.427 52 V N 1.114 120.971 119.914 -0.094 0.000 2.287 52 V HA -0.149 3.972 4.120 0.001 0.000 0.248 52 V C 2.378 178.486 176.094 0.025 0.000 1.053 52 V CA 1.246 63.545 62.300 -0.002 0.000 1.027 52 V CB -0.453 31.361 31.823 -0.015 0.000 0.646 52 V HN 0.095 nan 8.190 nan 0.000 0.447 53 V N 0.529 120.476 119.914 0.055 0.000 2.453 53 V HA -0.054 4.067 4.120 0.001 0.000 0.247 53 V C 2.440 178.459 176.094 -0.125 0.000 1.048 53 V CA 2.003 64.311 62.300 0.014 0.000 1.049 53 V CB -0.403 31.488 31.823 0.113 0.000 0.672 53 V HN 0.575 nan 8.190 nan 0.000 0.457 54 G N -0.566 108.141 108.800 -0.156 0.000 2.418 54 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 54 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 54 G C 1.787 176.635 174.900 -0.087 0.000 1.158 54 G CA 1.045 46.045 45.100 -0.168 0.000 0.771 54 G HN 0.673 nan 8.290 nan 0.000 0.545 55 A N 1.158 123.948 122.820 -0.051 0.000 1.892 55 A HA -0.122 4.199 4.320 0.001 0.000 0.218 55 A C 2.491 180.080 177.584 0.009 0.000 1.188 55 A CA 1.904 53.938 52.037 -0.005 0.000 0.631 55 A CB -0.336 18.677 19.000 0.021 0.000 0.822 55 A HN 0.303 nan 8.150 nan 0.000 0.447 56 R N -0.491 120.010 120.500 0.003 0.000 2.115 56 R HA -0.009 4.332 4.340 0.001 0.000 0.226 56 R C 2.145 178.476 176.300 0.051 0.000 1.100 56 R CA 1.218 57.333 56.100 0.024 0.000 0.980 56 R CB -0.536 29.775 30.300 0.018 0.000 0.875 56 R HN 0.589 nan 8.270 nan 0.000 0.445 57 R N 0.389 120.882 120.500 -0.011 0.000 2.075 57 R HA -0.030 4.311 4.340 0.001 0.000 0.232 57 R C 2.496 178.861 176.300 0.108 0.000 1.126 57 R CA 1.480 57.583 56.100 0.006 0.000 0.963 57 R CB -0.347 29.869 30.300 -0.139 0.000 0.858 57 R HN 0.123 nan 8.270 nan 0.000 0.435 58 S N 0.196 115.927 115.700 0.052 0.000 2.356 58 S HA -0.142 4.329 4.470 0.001 0.000 0.223 58 S C 1.968 176.623 174.600 0.091 0.000 1.032 58 S CA 1.748 59.987 58.200 0.065 0.000 1.005 58 S CB -0.115 63.104 63.200 0.032 0.000 0.867 58 S HN 0.248 nan 8.310 nan 0.000 0.449 59 S N -0.069 115.684 115.700 0.088 0.000 2.368 59 S HA -0.106 4.365 4.470 0.001 0.000 0.225 59 S C 1.217 175.868 174.600 0.086 0.000 1.030 59 S CA 1.308 59.552 58.200 0.075 0.000 0.999 59 S CB -0.593 62.633 63.200 0.043 0.000 0.844 59 S HN 0.803 nan 8.310 nan 0.000 0.459 60 W N 2.626 123.901 121.300 -0.042 0.000 2.338 60 W HA -0.113 4.548 4.660 0.001 0.000 0.304 60 W C 2.316 178.830 176.519 -0.009 0.000 1.212 60 W CA 1.304 58.628 57.345 -0.036 0.000 1.264 60 W CB -0.182 29.258 29.460 -0.034 0.000 1.142 60 W HN 0.127 nan 8.180 nan 0.000 0.512 61 R N -0.454 120.197 120.500 0.252 0.000 2.081 61 R HA -0.169 4.172 4.340 0.001 0.000 0.235 61 R C 1.979 178.242 176.300 -0.062 0.000 1.131 61 R CA 1.960 58.116 56.100 0.093 0.000 0.960 61 R CB -1.061 29.352 30.300 0.189 0.000 0.856 61 R HN 0.174 nan 8.270 nan 0.000 0.436 62 V N 1.504 121.407 119.914 -0.018 0.000 2.295 62 V HA -0.253 3.868 4.120 0.001 0.000 0.246 62 V C 2.313 178.366 176.094 -0.068 0.000 1.049 62 V CA 1.553 63.839 62.300 -0.025 0.000 1.024 62 V CB -0.399 31.434 31.823 0.017 0.000 0.648 62 V HN 0.253 nan 8.190 nan 0.000 0.447 63 I N 0.251 120.761 120.570 -0.100 0.000 2.315 63 I HA -0.146 4.025 4.170 0.001 0.000 0.248 63 I C 2.559 178.547 176.117 -0.216 0.000 1.117 63 I CA 1.493 62.730 61.300 -0.106 0.000 1.404 63 I CB -1.405 36.560 38.000 -0.058 0.000 1.071 63 I HN 0.299 nan 8.210 nan 0.000 0.419 64 S N 0.450 115.900 115.700 -0.418 0.000 2.368 64 S HA -0.176 4.295 4.470 0.001 0.000 0.225 64 S C 2.237 176.690 174.600 -0.245 0.000 1.030 64 S CA 1.687 59.605 58.200 -0.471 0.000 0.999 64 S CB -0.318 62.353 63.200 -0.881 0.000 0.844 64 S HN 0.465 nan 8.310 nan 0.000 0.459 65 S N 1.405 116.998 115.700 -0.179 0.000 2.359 65 S HA -0.073 4.398 4.470 0.001 0.000 0.224 65 S C 1.810 176.366 174.600 -0.073 0.000 1.035 65 S CA 1.151 59.295 58.200 -0.094 0.000 1.018 65 S CB -0.515 62.651 63.200 -0.057 0.000 0.876 65 S HN 0.463 nan 8.310 nan 0.000 0.448 66 I N 1.297 121.826 120.570 -0.069 0.000 2.208 66 I HA -0.194 3.977 4.170 0.001 0.000 0.245 66 I C 2.652 178.739 176.117 -0.050 0.000 1.097 66 I CA 1.812 63.085 61.300 -0.046 0.000 1.363 66 I CB -0.419 37.564 38.000 -0.028 0.000 1.051 66 I HN 0.491 nan 8.210 nan 0.000 0.413 67 E N 0.781 120.937 120.200 -0.073 0.000 2.077 67 E HA -0.317 4.034 4.350 0.001 0.000 0.193 67 E C 2.407 178.974 176.600 -0.054 0.000 0.989 67 E CA 1.930 58.290 56.400 -0.067 0.000 0.800 67 E CB -0.061 29.578 29.700 -0.102 0.000 0.746 67 E HN 0.551 nan 8.360 nan 0.000 0.452 68 Q N 0.591 120.352 119.800 -0.064 0.000 2.084 68 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 68 Q C 2.216 178.198 176.000 -0.030 0.000 0.978 68 Q CA 1.955 57.732 55.803 -0.044 0.000 0.844 68 Q CB -0.806 27.905 28.738 -0.045 0.000 0.898 68 Q HN 0.164 nan 8.270 nan 0.000 0.426 69 K N 0.005 120.387 120.400 -0.030 0.000 2.097 69 K HA -0.065 4.256 4.320 0.001 0.000 0.205 69 K C 2.562 179.151 176.600 -0.019 0.000 1.050 69 K CA 1.431 57.705 56.287 -0.021 0.000 0.938 69 K CB -0.853 31.635 32.500 -0.020 0.000 0.718 69 K HN 0.832 nan 8.250 nan 0.000 0.442 70 T N 0.530 115.070 114.554 -0.022 0.000 2.821 70 T HA -0.128 4.223 4.350 0.001 0.000 0.267 70 T C 2.380 177.071 174.700 -0.015 0.000 1.046 70 T CA 1.978 64.067 62.100 -0.018 0.000 1.139 70 T CB -0.490 68.366 68.868 -0.019 0.000 0.871 70 T HN 0.528 nan 8.240 nan 0.000 0.454 71 M N 1.097 120.687 119.600 -0.016 0.000 2.175 71 M HA 0.435 4.916 4.480 0.001 0.000 0.264 71 M C 2.708 179.002 176.300 -0.010 0.000 1.063 71 M CA 1.997 57.290 55.300 -0.012 0.000 1.119 71 M CB -1.896 30.696 32.600 -0.013 0.000 1.377 71 M HN 0.491 nan 8.290 nan 0.000 0.415 72 A N 0.068 122.882 122.820 -0.011 0.000 1.930 72 A HA -0.113 4.207 4.320 0.001 0.000 0.217 72 A C 1.852 179.431 177.584 -0.007 0.000 1.175 72 A CA 1.626 53.658 52.037 -0.008 0.000 0.627 72 A CB -0.647 18.348 19.000 -0.009 0.000 0.815 72 A HN 0.649 nan 8.150 nan 0.000 0.443 73 D N -0.989 119.406 120.400 -0.009 0.000 2.355 73 D HA 0.179 4.820 4.640 0.001 0.000 0.218 73 D C 1.386 177.682 176.300 -0.007 0.000 1.004 73 D CA 1.090 55.085 54.000 -0.008 0.000 0.880 73 D CB -0.105 40.690 40.800 -0.009 0.000 0.911 73 D HN 0.570 nan 8.370 nan 0.000 0.528 74 G N 1.860 110.656 108.800 -0.007 0.000 2.198 74 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 74 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 74 G C 0.272 175.169 174.900 -0.006 0.000 1.025 74 G CA 0.032 45.129 45.100 -0.005 0.000 0.769 74 G HN 0.272 nan 8.290 nan 0.000 0.507 75 N N 0.774 119.470 118.700 -0.007 0.000 2.663 75 N HA 0.494 5.234 4.740 0.001 0.000 0.250 75 N C 1.400 176.906 175.510 -0.007 0.000 1.129 75 N CA 1.022 54.067 53.050 -0.008 0.000 0.995 75 N CB 0.270 38.751 38.487 -0.010 0.000 1.324 75 N HN 0.660 nan 8.380 nan 0.000 0.512 76 E N 2.655 122.852 120.200 -0.005 0.000 2.077 76 E HA -0.226 4.125 4.350 0.001 0.000 0.193 76 E C 2.001 178.599 176.600 -0.003 0.000 0.989 76 E CA 2.075 58.473 56.400 -0.003 0.000 0.800 76 E CB -0.871 28.828 29.700 -0.002 0.000 0.746 76 E HN 0.732 nan 8.360 nan 0.000 0.452 77 K N 1.050 121.447 120.400 -0.004 0.000 2.025 77 K HA -0.046 4.274 4.320 0.001 0.000 0.207 77 K C 2.226 178.822 176.600 -0.006 0.000 1.049 77 K CA 1.922 58.206 56.287 -0.004 0.000 0.933 77 K CB -0.641 31.855 32.500 -0.006 0.000 0.714 77 K HN 0.497 nan 8.250 nan 0.000 0.438 78 K N -0.195 120.199 120.400 -0.010 0.000 2.097 78 K HA -0.077 4.244 4.320 0.001 0.000 0.206 78 K C 2.198 178.793 176.600 -0.009 0.000 1.049 78 K CA 1.319 57.598 56.287 -0.013 0.000 0.933 78 K CB -0.235 32.255 32.500 -0.017 0.000 0.717 78 K HN 0.201 nan 8.250 nan 0.000 0.442 79 L N 2.246 123.465 121.223 -0.007 0.000 2.042 79 L HA -0.201 4.140 4.340 0.001 0.000 0.210 79 L C 1.748 178.619 176.870 0.003 0.000 1.076 79 L CA 1.870 56.707 54.840 -0.005 0.000 0.749 79 L CB -0.452 41.604 42.059 -0.005 0.000 0.893 79 L HN 0.254 nan 8.230 nan 0.000 0.432 80 E N -1.081 119.122 120.200 0.005 0.000 2.070 80 E HA -0.254 4.097 4.350 0.001 0.000 0.197 80 E C 2.181 178.792 176.600 0.019 0.000 1.004 80 E CA 1.835 58.242 56.400 0.012 0.000 0.805 80 E CB -0.175 29.530 29.700 0.010 0.000 0.744 80 E HN 0.308 nan 8.360 nan 0.000 0.451 81 K N 0.163 120.570 120.400 0.013 0.000 2.062 81 K HA -0.054 4.267 4.320 0.001 0.000 0.205 81 K C 2.292 178.916 176.600 0.040 0.000 1.051 81 K CA 0.911 57.208 56.287 0.017 0.000 0.941 81 K CB -0.634 31.860 32.500 -0.010 0.000 0.719 81 K HN 0.064 nan 8.250 nan 0.000 0.440 82 V N 1.452 121.381 119.914 0.026 0.000 2.295 82 V HA -0.234 3.887 4.120 0.001 0.000 0.246 82 V C 2.518 178.646 176.094 0.057 0.000 1.049 82 V CA 2.126 64.453 62.300 0.045 0.000 1.024 82 V CB -0.499 31.328 31.823 0.008 0.000 0.648 82 V HN 0.463 nan 8.190 nan 0.000 0.447 83 K N 0.512 120.929 120.400 0.029 0.000 2.063 83 K HA -0.193 4.128 4.320 0.001 0.000 0.208 83 K C 2.154 178.785 176.600 0.052 0.000 1.048 83 K CA 1.662 57.963 56.287 0.024 0.000 0.928 83 K CB -0.357 32.154 32.500 0.018 0.000 0.713 83 K HN 0.416 nan 8.250 nan 0.000 0.442 84 A N 0.165 123.027 122.820 0.070 0.000 1.933 84 A HA -0.184 4.137 4.320 0.001 0.000 0.218 84 A C 2.045 179.713 177.584 0.141 0.000 1.175 84 A CA 1.304 53.395 52.037 0.089 0.000 0.628 84 A CB -0.850 18.198 19.000 0.080 0.000 0.814 84 A HN 0.559 nan 8.150 nan 0.000 0.444 85 Y N 0.173 120.475 120.300 0.004 0.000 2.293 85 Y HA -0.107 4.444 4.550 0.001 0.000 0.291 85 Y C 2.524 178.433 175.900 0.014 0.000 1.137 85 Y CA 1.574 59.679 58.100 0.008 0.000 1.202 85 Y CB -0.288 38.169 38.460 -0.005 0.000 0.990 85 Y HN 0.247 nan 8.280 nan 0.000 0.537 86 R N 0.696 121.209 120.500 0.021 0.000 2.073 86 R HA -0.178 4.163 4.340 0.001 0.000 0.234 86 R C 1.970 178.287 176.300 0.028 0.000 1.134 86 R CA 2.024 58.086 56.100 -0.063 0.000 0.952 86 R CB -0.280 29.952 30.300 -0.113 0.000 0.850 86 R HN 0.457 nan 8.270 nan 0.000 0.433 87 E N 0.351 120.584 120.200 0.055 0.000 2.118 87 E HA -0.234 4.117 4.350 0.001 0.000 0.195 87 E C 2.030 178.661 176.600 0.052 0.000 0.992 87 E CA 1.555 58.002 56.400 0.078 0.000 0.804 87 E CB -0.077 29.664 29.700 0.068 0.000 0.741 87 E HN 0.289 nan 8.360 nan 0.000 0.458 88 K N 1.019 121.426 120.400 0.011 0.000 2.057 88 K HA -0.159 4.162 4.320 0.001 0.000 0.206 88 K C 2.044 178.616 176.600 -0.046 0.000 1.050 88 K CA 1.220 57.499 56.287 -0.014 0.000 0.935 88 K CB -0.080 32.409 32.500 -0.018 0.000 0.715 88 K HN 0.084 nan 8.250 nan 0.000 0.439 89 I N 1.362 121.865 120.570 -0.112 0.000 2.226 89 I HA -0.237 3.934 4.170 0.001 0.000 0.245 89 I C 2.247 178.401 176.117 0.062 0.000 1.100 89 I CA 1.332 62.592 61.300 -0.067 0.000 1.374 89 I CB -0.251 37.685 38.000 -0.107 0.000 1.057 89 I HN 0.278 nan 8.210 nan 0.000 0.413 90 E N 0.832 121.120 120.200 0.147 0.000 2.070 90 E HA -0.304 4.046 4.350 0.001 0.000 0.197 90 E C 2.177 178.807 176.600 0.050 0.000 1.004 90 E CA 1.364 57.839 56.400 0.125 0.000 0.805 90 E CB -0.118 29.692 29.700 0.183 0.000 0.744 90 E HN 0.360 nan 8.360 nan 0.000 0.451 91 K N 0.948 121.376 120.400 0.046 0.000 2.057 91 K HA -0.199 4.122 4.320 0.001 0.000 0.207 91 K C 1.921 178.537 176.600 0.026 0.000 1.049 91 K CA 1.327 57.633 56.287 0.032 0.000 0.931 91 K CB 0.080 32.600 32.500 0.032 0.000 0.714 91 K HN 0.104 nan 8.250 nan 0.000 0.440 92 E N 0.731 120.945 120.200 0.023 0.000 2.077 92 E HA -0.217 4.134 4.350 0.001 0.000 0.193 92 E C 2.104 178.723 176.600 0.032 0.000 0.989 92 E CA 1.088 57.502 56.400 0.025 0.000 0.800 92 E CB -0.099 29.611 29.700 0.016 0.000 0.746 92 E HN 0.306 nan 8.360 nan 0.000 0.452 93 L N 1.177 122.414 121.223 0.023 0.000 2.046 93 L HA -0.218 4.123 4.340 0.001 0.000 0.208 93 L C 2.135 179.020 176.870 0.026 0.000 1.077 93 L CA 1.511 56.360 54.840 0.016 0.000 0.747 93 L CB -0.033 42.004 42.059 -0.036 0.000 0.896 93 L HN 0.089 nan 8.230 nan 0.000 0.432 94 E N -0.948 119.258 120.200 0.011 0.000 2.077 94 E HA -0.202 4.149 4.350 0.001 0.000 0.193 94 E C 1.954 178.561 176.600 0.012 0.000 0.989 94 E CA 1.811 58.216 56.400 0.009 0.000 0.800 94 E CB -0.104 29.600 29.700 0.007 0.000 0.746 94 E HN 0.512 nan 8.360 nan 0.000 0.452 95 T N 0.767 115.334 114.554 0.021 0.000 2.684 95 T HA -0.150 4.201 4.350 0.001 0.000 0.267 95 T C 2.087 176.807 174.700 0.033 0.000 1.036 95 T CA 1.237 63.350 62.100 0.023 0.000 1.148 95 T CB -0.246 68.640 68.868 0.031 0.000 0.863 95 T HN -0.020 nan 8.240 nan 0.000 0.436 96 V N 0.958 120.913 119.914 0.068 0.000 2.295 96 V HA -0.216 3.905 4.120 0.001 0.000 0.246 96 V C 2.867 178.989 176.094 0.046 0.000 1.049 96 V CA 1.509 63.882 62.300 0.122 0.000 1.024 96 V CB -0.891 31.044 31.823 0.188 0.000 0.648 96 V HN 0.605 nan 8.190 nan 0.000 0.447 97 C N 0.379 119.724 119.300 0.075 0.000 2.432 97 C HA -0.127 4.334 4.460 0.001 0.000 0.277 97 C C 2.714 177.620 174.990 -0.139 0.000 1.249 97 C CA 1.020 60.073 59.018 0.059 0.000 1.725 97 C CB -1.466 26.337 27.740 0.105 0.000 2.028 97 C HN 0.624 nan 8.230 nan 0.000 0.477 98 N N 1.280 119.917 118.700 -0.105 0.000 2.166 98 N HA -0.105 4.636 4.740 0.001 0.000 0.186 98 N C 1.154 176.572 175.510 -0.152 0.000 1.019 98 N CA 1.383 54.355 53.050 -0.131 0.000 0.856 98 N CB -0.568 37.879 38.487 -0.067 0.000 0.993 98 N HN 0.534 nan 8.380 nan 0.000 0.426 99 D N 0.294 120.611 120.400 -0.137 0.000 2.097 99 D HA -0.073 4.568 4.640 0.001 0.000 0.195 99 D C 2.124 178.230 176.300 -0.324 0.000 0.989 99 D CA 0.553 54.460 54.000 -0.155 0.000 0.827 99 D CB -0.408 40.354 40.800 -0.064 0.000 0.966 99 D HN -0.028 nan 8.370 nan 0.000 0.456 100 V N 0.934 120.509 119.914 -0.565 0.000 2.255 100 V HA -0.237 3.883 4.120 0.001 0.000 0.247 100 V C 2.619 178.413 176.094 -0.499 0.000 1.051 100 V CA 1.306 63.126 62.300 -0.799 0.000 1.018 100 V CB -0.564 30.501 31.823 -1.263 0.000 0.641 100 V HN 0.205 nan 8.190 nan 0.000 0.445 101 L N -0.238 120.734 121.223 -0.419 0.000 2.079 101 L HA -0.185 4.156 4.340 0.001 0.000 0.210 101 L C 2.697 179.440 176.870 -0.212 0.000 1.081 101 L CA 1.822 56.467 54.840 -0.326 0.000 0.752 101 L CB -0.662 41.151 42.059 -0.410 0.000 0.896 101 L HN 0.352 nan 8.230 nan 0.000 0.433 102 S N -0.061 115.533 115.700 -0.177 0.000 2.368 102 S HA -0.114 4.357 4.470 0.001 0.000 0.224 102 S C 2.005 176.568 174.600 -0.062 0.000 1.029 102 S CA 1.012 59.148 58.200 -0.106 0.000 0.988 102 S CB -0.160 62.997 63.200 -0.072 0.000 0.838 102 S HN 0.274 nan 8.310 nan 0.000 0.462 103 L N 1.055 122.244 121.223 -0.058 0.000 1.989 103 L HA -0.163 4.177 4.340 0.001 0.000 0.211 103 L C 2.454 179.313 176.870 -0.018 0.000 1.071 103 L CA 1.418 56.288 54.840 0.049 0.000 0.749 103 L CB -0.752 41.245 42.059 -0.103 0.000 0.890 103 L HN 0.358 nan 8.230 nan 0.000 0.431 104 L N -0.705 120.430 121.223 -0.147 0.000 2.013 104 L HA -0.290 4.050 4.340 0.001 0.000 0.212 104 L C 2.408 179.199 176.870 -0.132 0.000 1.073 104 L CA 1.507 56.245 54.840 -0.169 0.000 0.753 104 L CB -0.693 41.276 42.059 -0.151 0.000 0.890 104 L HN 0.377 nan 8.230 nan 0.000 0.432 105 D N 0.154 120.483 120.400 -0.118 0.000 2.084 105 D HA -0.157 4.484 4.640 0.001 0.000 0.196 105 D C 1.989 178.187 176.300 -0.170 0.000 0.985 105 D CA 1.232 55.162 54.000 -0.117 0.000 0.826 105 D CB 0.238 40.977 40.800 -0.103 0.000 0.978 105 D HN 0.353 nan 8.370 nan 0.000 0.456 106 K N -1.103 119.147 120.400 -0.251 0.000 2.356 106 K HA 0.040 4.361 4.320 0.001 0.000 0.195 106 K C 1.363 177.535 176.600 -0.713 0.000 1.037 106 K CA 0.388 56.365 56.287 -0.517 0.000 1.014 106 K CB 0.496 32.535 32.500 -0.769 0.000 0.815 106 K HN 0.206 nan 8.250 nan 0.000 0.507 107 F N -0.358 119.514 119.950 -0.130 0.000 2.421 107 F HA 0.150 4.677 4.527 0.001 0.000 0.270 107 F C 1.851 177.539 175.800 -0.186 0.000 0.894 107 F CA -0.330 57.589 58.000 -0.135 0.000 1.128 107 F CB -0.120 38.802 39.000 -0.130 0.000 1.011 107 F HN -0.243 nan 8.300 nan 0.000 0.788 108 L N 0.179 121.337 121.223 -0.108 0.000 2.049 108 L HA -0.034 4.307 4.340 0.001 0.000 0.203 108 L C 2.127 178.805 176.870 -0.320 0.000 1.074 108 L CA 1.321 55.880 54.840 -0.467 0.000 0.749 108 L CB -0.508 40.891 42.059 -1.100 0.000 0.907 108 L HN 0.121 nan 8.230 nan 0.000 0.439 109 I N -0.024 120.434 120.570 -0.188 0.000 2.286 109 I HA -0.240 3.930 4.170 0.001 0.000 0.245 109 I C 2.651 178.756 176.117 -0.020 0.000 1.104 109 I CA 1.044 62.340 61.300 -0.008 0.000 1.397 109 I CB -0.231 37.767 38.000 -0.002 0.000 1.072 109 I HN 0.201 nan 8.210 nan 0.000 0.417 110 K N 1.238 121.600 120.400 -0.063 0.000 2.074 110 K HA -0.187 4.133 4.320 0.001 0.000 0.209 110 K C 1.177 177.754 176.600 -0.038 0.000 1.048 110 K CA 1.770 58.018 56.287 -0.066 0.000 0.926 110 K CB 0.020 32.448 32.500 -0.120 0.000 0.713 110 K HN 0.246 nan 8.250 nan 0.000 0.444 111 N N -0.058 118.632 118.700 -0.016 0.000 2.276 111 N HA 0.039 4.780 4.740 0.001 0.000 0.212 111 N C -0.964 174.564 175.510 0.028 0.000 1.127 111 N CA -0.015 53.041 53.050 0.010 0.000 0.834 111 N CB -0.073 38.436 38.487 0.037 0.000 1.014 111 N HN 0.110 nan 8.380 nan 0.000 0.491 112 C N 2.026 121.346 119.300 0.034 0.000 2.499 112 C HA 0.227 4.687 4.460 0.001 0.000 0.386 112 C C 0.679 175.666 174.990 -0.005 0.000 1.293 112 C CA -0.970 58.079 59.018 0.051 0.000 1.884 112 C CB -0.810 26.985 27.740 0.092 0.000 2.509 112 C HN 0.370 nan 8.230 nan 0.000 0.566 113 N N 3.024 121.719 118.700 -0.009 0.000 2.283 113 N HA -0.056 4.685 4.740 0.001 0.000 0.236 113 N C 0.921 176.329 175.510 -0.169 0.000 1.252 113 N CA 0.458 53.484 53.050 -0.040 0.000 0.856 113 N CB 0.524 39.020 38.487 0.014 0.000 1.099 113 N HN 0.615 nan 8.380 nan 0.000 0.444 114 D N 0.763 120.989 120.400 -0.290 0.000 2.218 114 D HA -0.140 4.501 4.640 0.001 0.000 0.204 114 D C 0.970 176.701 176.300 -0.948 0.000 0.976 114 D CA 1.338 54.992 54.000 -0.577 0.000 0.853 114 D CB -0.121 40.238 40.800 -0.736 0.000 0.939 114 D HN 0.525 nan 8.370 nan 0.000 0.481 115 F N 0.213 119.885 119.950 -0.463 0.000 2.664 115 F HA 0.233 4.761 4.527 0.001 0.000 0.303 115 F C 0.925 176.261 175.800 -0.774 0.000 1.092 115 F CA -0.268 57.226 58.000 -0.842 0.000 1.305 115 F CB -0.004 38.797 39.000 -0.332 0.000 1.054 115 F HN -0.288 nan 8.300 nan 0.000 0.565 116 Q N 0.119 119.694 119.800 -0.375 0.000 3.207 116 Q HA 0.089 4.430 4.340 0.001 0.000 0.335 116 Q C 0.420 176.334 176.000 -0.143 0.000 1.374 116 Q CA -0.300 55.398 55.803 -0.174 0.000 1.023 116 Q CB -0.107 28.599 28.738 -0.054 0.000 1.576 116 Q HN 0.423 nan 8.270 nan 0.000 0.515 117 Y N 0.305 120.625 120.300 0.033 0.000 2.165 117 Y HA -0.270 4.280 4.550 0.001 0.000 0.286 117 Y C 1.849 177.734 175.900 -0.024 0.000 1.155 117 Y CA 1.242 59.343 58.100 0.002 0.000 1.164 117 Y CB 0.025 38.489 38.460 0.006 0.000 0.978 117 Y HN 0.438 nan 8.280 nan 0.000 0.513 118 E N -0.371 119.895 120.200 0.110 0.000 2.051 118 E HA -0.179 4.172 4.350 0.001 0.000 0.192 118 E C 2.374 178.961 176.600 -0.022 0.000 0.991 118 E CA 1.507 57.914 56.400 0.012 0.000 0.799 118 E CB -0.212 29.498 29.700 0.016 0.000 0.748 118 E HN 0.326 nan 8.360 nan 0.000 0.449 119 S N 0.865 116.516 115.700 -0.082 0.000 2.353 119 S HA -0.224 4.247 4.470 0.001 0.000 0.222 119 S C 1.916 176.402 174.600 -0.191 0.000 1.035 119 S CA 1.575 59.619 58.200 -0.260 0.000 1.025 119 S CB -0.201 62.935 63.200 -0.105 0.000 0.902 119 S HN 0.089 nan 8.310 nan 0.000 0.440 120 K N 1.224 121.643 120.400 0.030 0.000 2.026 120 K HA -0.041 4.280 4.320 0.001 0.000 0.208 120 K C 1.858 178.523 176.600 0.108 0.000 1.048 120 K CA 1.202 57.564 56.287 0.125 0.000 0.929 120 K CB -0.602 31.960 32.500 0.105 0.000 0.713 120 K HN 0.150 nan 8.250 nan 0.000 0.439 121 V N 0.766 120.729 119.914 0.083 0.000 2.255 121 V HA -0.237 3.883 4.120 0.001 0.000 0.247 121 V C 2.050 178.183 176.094 0.066 0.000 1.051 121 V CA 2.095 64.439 62.300 0.074 0.000 1.018 121 V CB -0.657 31.202 31.823 0.059 0.000 0.641 121 V HN 0.346 nan 8.190 nan 0.000 0.445 122 F N 0.094 119.976 119.950 -0.113 0.000 2.087 122 F HA -0.283 4.244 4.527 0.001 0.000 0.299 122 F C 2.237 178.002 175.800 -0.058 0.000 1.100 122 F CA 2.049 59.962 58.000 -0.144 0.000 1.226 122 F CB -0.366 38.445 39.000 -0.315 0.000 0.983 122 F HN 0.198 nan 8.300 nan 0.000 0.479 123 Y N -0.289 120.161 120.300 0.251 0.000 2.286 123 Y HA -0.044 4.507 4.550 0.001 0.000 0.293 123 Y C 2.308 178.206 175.900 -0.005 0.000 1.124 123 Y CA 0.833 59.017 58.100 0.139 0.000 1.178 123 Y CB -1.024 37.520 38.460 0.140 0.000 1.010 123 Y HN 0.062 nan 8.280 nan 0.000 0.536 124 L N 0.037 121.336 121.223 0.127 0.000 2.093 124 L HA -0.192 4.148 4.340 0.001 0.000 0.208 124 L C 2.545 179.356 176.870 -0.098 0.000 1.085 124 L CA 1.386 56.227 54.840 0.003 0.000 0.755 124 L CB -0.403 41.658 42.059 0.004 0.000 0.904 124 L HN 0.128 nan 8.230 nan 0.000 0.435 125 K N 0.416 120.776 120.400 -0.068 0.000 2.032 125 K HA -0.268 4.053 4.320 0.001 0.000 0.209 125 K C 2.234 178.749 176.600 -0.142 0.000 1.048 125 K CA 1.839 58.082 56.287 -0.073 0.000 0.927 125 K CB -0.156 32.299 32.500 -0.076 0.000 0.712 125 K HN 0.118 nan 8.250 nan 0.000 0.441 126 M N 1.118 120.640 119.600 -0.129 0.000 2.108 126 M HA -0.232 4.248 4.480 0.001 0.000 0.261 126 M C 2.232 178.528 176.300 -0.006 0.000 1.066 126 M CA 1.784 57.069 55.300 -0.026 0.000 1.107 126 M CB -0.093 32.529 32.600 0.037 0.000 1.356 126 M HN 0.115 nan 8.290 nan 0.000 0.406 127 K N -0.545 119.800 120.400 -0.091 0.000 2.032 127 K HA -0.153 4.168 4.320 0.001 0.000 0.209 127 K C 1.869 178.319 176.600 -0.251 0.000 1.048 127 K CA 1.670 57.882 56.287 -0.125 0.000 0.927 127 K CB -0.560 31.896 32.500 -0.075 0.000 0.712 127 K HN 0.520 nan 8.250 nan 0.000 0.441 128 G N 1.210 109.661 108.800 -0.582 0.000 2.476 128 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 128 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 128 G C 1.089 175.414 174.900 -0.958 0.000 1.164 128 G CA 1.301 45.612 45.100 -1.315 0.000 0.768 128 G HN 0.346 nan 8.290 nan 0.000 0.560 129 D N -0.129 119.907 120.400 -0.607 0.000 2.097 129 D HA -0.086 4.555 4.640 0.001 0.000 0.195 129 D C 2.218 177.785 176.300 -1.223 0.000 0.989 129 D CA 0.881 54.475 54.000 -0.676 0.000 0.827 129 D CB -0.373 40.109 40.800 -0.530 0.000 0.966 129 D HN 0.431 nan 8.370 nan 0.000 0.456 130 Y N -0.266 119.631 120.300 -0.671 0.000 2.181 130 Y HA -0.201 4.349 4.550 0.001 0.000 0.288 130 Y C 2.303 177.956 175.900 -0.410 0.000 1.146 130 Y CA 0.957 58.757 58.100 -0.500 0.000 1.164 130 Y CB -0.559 37.699 38.460 -0.337 0.000 0.982 130 Y HN 0.048 nan 8.280 nan 0.000 0.515 131 Y N -0.252 119.919 120.300 -0.215 0.000 2.274 131 Y HA -0.217 4.334 4.550 0.001 0.000 0.290 131 Y C 2.607 178.410 175.900 -0.162 0.000 1.145 131 Y CA 1.450 59.447 58.100 -0.173 0.000 1.203 131 Y CB -0.464 37.873 38.460 -0.205 0.000 0.984 131 Y HN 0.026 nan 8.280 nan 0.000 0.533 132 R N -0.799 119.622 120.500 -0.131 0.000 2.092 132 R HA -0.193 4.148 4.340 0.001 0.000 0.231 132 R C 1.603 177.891 176.300 -0.019 0.000 1.119 132 R CA 1.619 57.704 56.100 -0.025 0.000 0.970 132 R CB -0.454 29.849 30.300 0.005 0.000 0.864 132 R HN 0.246 nan 8.270 nan 0.000 0.440 133 Y N 0.751 120.996 120.300 -0.093 0.000 2.242 133 Y HA -0.090 4.461 4.550 0.001 0.000 0.291 133 Y C 2.068 177.882 175.900 -0.145 0.000 1.137 133 Y CA 0.548 58.556 58.100 -0.153 0.000 1.181 133 Y CB -0.635 37.689 38.460 -0.226 0.000 0.989 133 Y HN 0.030 nan 8.280 nan 0.000 0.527 134 L N -0.572 120.672 121.223 0.036 0.000 2.046 134 L HA -0.203 4.138 4.340 0.001 0.000 0.208 134 L C 2.645 179.507 176.870 -0.013 0.000 1.077 134 L CA 1.250 56.092 54.840 0.004 0.000 0.747 134 L CB -0.852 41.232 42.059 0.042 0.000 0.896 134 L HN 0.195 nan 8.230 nan 0.000 0.432 135 A N -0.297 122.541 122.820 0.030 0.000 2.019 135 A HA -0.208 4.113 4.320 0.001 0.000 0.219 135 A C 2.102 179.665 177.584 -0.035 0.000 1.164 135 A CA 1.434 53.486 52.037 0.026 0.000 0.644 135 A CB -0.424 18.627 19.000 0.085 0.000 0.805 135 A HN 0.464 nan 8.150 nan 0.000 0.449 136 E N -0.588 119.566 120.200 -0.076 0.000 2.265 136 E HA -0.125 4.226 4.350 0.001 0.000 0.196 136 E C 1.665 178.033 176.600 -0.386 0.000 0.996 136 E CA 1.534 57.829 56.400 -0.176 0.000 0.832 136 E CB -0.115 29.471 29.700 -0.191 0.000 0.756 136 E HN 0.709 nan 8.360 nan 0.000 0.491 137 V N -3.532 116.149 119.914 -0.390 0.000 3.548 137 V HA 0.440 4.561 4.120 0.001 0.000 0.279 137 V C 0.693 176.733 176.094 -0.090 0.000 1.446 137 V CA -0.022 62.014 62.300 -0.440 0.000 1.023 137 V CB 0.314 31.684 31.823 -0.756 0.000 0.820 137 V HN 0.046 nan 8.190 nan 0.000 0.438 138 A N 1.836 124.623 122.820 -0.055 0.000 2.366 138 A HA 0.751 5.072 4.320 0.001 0.000 0.249 138 A C 0.559 178.164 177.584 0.036 0.000 1.084 138 A CA 0.637 52.678 52.037 0.007 0.000 0.794 138 A CB 0.246 19.255 19.000 0.015 0.000 1.034 138 A HN 1.258 nan 8.150 nan 0.000 0.491 139 S N -0.586 115.141 115.700 0.044 0.000 2.704 139 S HA 0.858 5.329 4.470 0.001 0.000 0.296 139 S C 0.558 175.178 174.600 0.034 0.000 1.138 139 S CA 0.068 58.296 58.200 0.046 0.000 0.875 139 S CB 0.919 64.155 63.200 0.059 0.000 1.151 139 S HN 2.677 nan 8.310 nan 0.000 0.500 140 G N 0.912 109.730 108.800 0.029 0.000 2.574 140 G HA2 -0.198 3.763 3.960 0.001 0.000 0.286 140 G HA3 -0.198 3.763 3.960 0.001 0.000 0.286 140 G C 0.860 175.771 174.900 0.018 0.000 1.212 140 G CA 1.474 46.587 45.100 0.022 0.000 0.979 140 G HN 1.736 nan 8.290 nan 0.000 0.557 141 E N -0.474 119.736 120.200 0.016 0.000 2.208 141 E HA 0.157 4.508 4.350 0.001 0.000 0.193 141 E C 2.829 179.437 176.600 0.013 0.000 0.988 141 E CA 2.810 59.218 56.400 0.012 0.000 0.828 141 E CB -0.952 28.754 29.700 0.010 0.000 0.763 141 E HN 1.797 nan 8.360 nan 0.000 0.478 142 K N 1.293 121.705 120.400 0.019 0.000 2.057 142 K HA -0.067 4.254 4.320 0.001 0.000 0.207 142 K C 2.215 178.831 176.600 0.026 0.000 1.049 142 K CA 1.729 58.030 56.287 0.024 0.000 0.931 142 K CB -0.604 31.913 32.500 0.030 0.000 0.714 142 K HN 0.455 nan 8.250 nan 0.000 0.440 143 K N 0.426 120.841 120.400 0.025 0.000 1.991 143 K HA -0.195 4.126 4.320 0.001 0.000 0.212 143 K C 1.966 178.581 176.600 0.024 0.000 1.049 143 K CA 1.819 58.122 56.287 0.026 0.000 0.932 143 K CB -0.246 32.267 32.500 0.022 0.000 0.717 143 K HN 0.408 nan 8.250 nan 0.000 0.441 144 N N 0.551 119.261 118.700 0.017 0.000 2.149 144 N HA -0.155 4.586 4.740 0.001 0.000 0.188 144 N C 1.853 177.365 175.510 0.004 0.000 1.019 144 N CA 1.184 54.243 53.050 0.014 0.000 0.857 144 N CB -0.504 37.989 38.487 0.010 0.000 0.997 144 N HN 0.171 nan 8.380 nan 0.000 0.426 145 S N 0.505 116.201 115.700 -0.007 0.000 2.355 145 S HA -0.081 4.390 4.470 0.001 0.000 0.222 145 S C 2.101 176.652 174.600 -0.082 0.000 1.031 145 S CA 1.418 59.595 58.200 -0.039 0.000 0.993 145 S CB -0.286 62.900 63.200 -0.025 0.000 0.859 145 S HN 0.240 nan 8.310 nan 0.000 0.453 146 V N -0.012 119.886 119.914 -0.026 0.000 2.667 146 V HA 0.032 4.153 4.120 0.001 0.000 0.252 146 V C 2.128 178.217 176.094 -0.008 0.000 1.065 146 V CA 1.470 63.763 62.300 -0.013 0.000 1.083 146 V CB -0.977 30.943 31.823 0.162 0.000 0.692 146 V HN 0.359 nan 8.190 nan 0.000 0.468 147 V N 0.998 120.944 119.914 0.054 0.000 2.358 147 V HA -0.231 3.890 4.120 0.001 0.000 0.246 147 V C 2.725 178.905 176.094 0.144 0.000 1.047 147 V CA 2.510 64.915 62.300 0.176 0.000 1.035 147 V CB -0.563 31.336 31.823 0.128 0.000 0.658 147 V HN 0.765 nan 8.190 nan 0.000 0.452 148 E N 0.330 120.535 120.200 0.008 0.000 2.107 148 E HA -0.154 4.197 4.350 0.001 0.000 0.191 148 E C 2.210 178.696 176.600 -0.190 0.000 0.982 148 E CA 1.143 57.519 56.400 -0.041 0.000 0.809 148 E CB -0.159 29.514 29.700 -0.044 0.000 0.756 148 E HN 0.535 nan 8.360 nan 0.000 0.459 149 A N 0.704 123.308 122.820 -0.361 0.000 1.902 149 A HA -0.166 4.155 4.320 0.001 0.000 0.217 149 A C 2.354 179.582 177.584 -0.594 0.000 1.181 149 A CA 1.737 53.381 52.037 -0.656 0.000 0.623 149 A CB -0.850 17.308 19.000 -1.403 0.000 0.818 149 A HN 0.340 nan 8.150 nan 0.000 0.443 150 S N -0.761 114.661 115.700 -0.464 0.000 2.353 150 S HA -0.241 4.230 4.470 0.001 0.000 0.222 150 S C 2.077 176.183 174.600 -0.823 0.000 1.035 150 S CA 1.808 59.685 58.200 -0.537 0.000 1.025 150 S CB -0.380 62.643 63.200 -0.294 0.000 0.902 150 S HN 0.651 nan 8.310 nan 0.000 0.440 151 E N 0.191 119.966 120.200 -0.708 0.000 2.058 151 E HA -0.145 4.205 4.350 0.001 0.000 0.194 151 E C 2.217 178.608 176.600 -0.349 0.000 0.997 151 E CA 1.042 57.098 56.400 -0.574 0.000 0.801 151 E CB -0.360 29.302 29.700 -0.064 0.000 0.746 151 E HN 0.589 nan 8.360 nan 0.000 0.450 152 A N 1.298 123.961 122.820 -0.262 0.000 1.883 152 A HA -0.172 4.149 4.320 0.001 0.000 0.217 152 A C 2.397 179.843 177.584 -0.229 0.000 1.186 152 A CA 2.086 54.011 52.037 -0.186 0.000 0.624 152 A CB -0.827 18.073 19.000 -0.166 0.000 0.822 152 A HN 0.404 nan 8.150 nan 0.000 0.444 153 A N -1.299 121.326 122.820 -0.326 0.000 1.883 153 A HA -0.103 4.218 4.320 0.001 0.000 0.217 153 A C 2.108 179.475 177.584 -0.361 0.000 1.186 153 A CA 1.745 53.592 52.037 -0.318 0.000 0.624 153 A CB -0.892 17.892 19.000 -0.360 0.000 0.822 153 A HN 0.552 nan 8.150 nan 0.000 0.444 154 Y N 0.339 120.273 120.300 -0.609 0.000 2.128 154 Y HA -0.197 4.353 4.550 0.001 0.000 0.284 154 Y C 2.932 178.330 175.900 -0.837 0.000 1.154 154 Y CA 1.508 59.012 58.100 -0.992 0.000 1.149 154 Y CB -0.942 36.337 38.460 -1.970 0.000 0.976 154 Y HN 0.317 nan 8.280 nan 0.000 0.505 155 K N 0.580 120.739 120.400 -0.402 0.000 2.032 155 K HA -0.232 4.089 4.320 0.001 0.000 0.209 155 K C 2.038 178.695 176.600 0.095 0.000 1.048 155 K CA 1.841 58.164 56.287 0.059 0.000 0.927 155 K CB -0.601 31.982 32.500 0.138 0.000 0.712 155 K HN 0.639 nan 8.250 nan 0.000 0.441 156 E N -0.623 119.577 120.200 0.001 0.000 2.031 156 E HA -0.169 4.182 4.350 0.001 0.000 0.193 156 E C 2.070 178.698 176.600 0.047 0.000 0.994 156 E CA 1.255 57.666 56.400 0.017 0.000 0.800 156 E CB -0.469 29.220 29.700 -0.018 0.000 0.752 156 E HN 0.506 nan 8.360 nan 0.000 0.447 157 A N 0.594 123.430 122.820 0.028 0.000 1.917 157 A HA -0.224 4.097 4.320 0.001 0.000 0.219 157 A C 2.054 179.750 177.584 0.186 0.000 1.182 157 A CA 1.620 53.703 52.037 0.078 0.000 0.633 157 A CB -0.944 18.084 19.000 0.045 0.000 0.819 157 A HN 0.507 nan 8.150 nan 0.000 0.448 158 F N 0.476 120.444 119.950 0.031 0.000 2.206 158 F HA -0.007 4.521 4.527 0.001 0.000 0.298 158 F C 2.129 177.976 175.800 0.079 0.000 1.090 158 F CA 1.343 59.404 58.000 0.102 0.000 1.323 158 F CB -0.607 38.545 39.000 0.252 0.000 1.028 158 F HN 0.391 nan 8.300 nan 0.000 0.492 159 E N 0.328 120.598 120.200 0.116 0.000 2.033 159 E HA -0.262 4.089 4.350 0.001 0.000 0.199 159 E C 2.337 178.913 176.600 -0.040 0.000 1.011 159 E CA 2.224 58.626 56.400 0.002 0.000 0.815 159 E CB -0.376 29.346 29.700 0.037 0.000 0.755 159 E HN 0.379 nan 8.360 nan 0.000 0.451 160 I N 0.946 121.516 120.570 0.001 0.000 2.208 160 I HA -0.316 3.855 4.170 0.001 0.000 0.245 160 I C 2.706 178.788 176.117 -0.058 0.000 1.097 160 I CA 1.359 62.647 61.300 -0.019 0.000 1.363 160 I CB -0.498 37.530 38.000 0.047 0.000 1.051 160 I HN 0.178 nan 8.210 nan 0.000 0.413 161 S N 1.131 116.822 115.700 -0.015 0.000 2.355 161 S HA -0.192 4.278 4.470 0.001 0.000 0.222 161 S C 2.007 176.549 174.600 -0.097 0.000 1.031 161 S CA 0.923 59.108 58.200 -0.025 0.000 0.993 161 S CB -0.384 62.873 63.200 0.095 0.000 0.859 161 S HN 0.370 nan 8.310 nan 0.000 0.453 162 K N 1.047 121.337 120.400 -0.184 0.000 2.103 162 K HA -0.095 4.226 4.320 0.001 0.000 0.207 162 K C 2.340 178.852 176.600 -0.147 0.000 1.048 162 K CA 1.655 57.816 56.287 -0.210 0.000 0.930 162 K CB -0.245 32.068 32.500 -0.312 0.000 0.716 162 K HN 0.606 nan 8.250 nan 0.000 0.444 163 E N 0.366 120.478 120.200 -0.146 0.000 2.051 163 E HA -0.157 4.194 4.350 0.001 0.000 0.192 163 E C 1.893 178.378 176.600 -0.192 0.000 0.991 163 E CA 1.028 57.334 56.400 -0.155 0.000 0.799 163 E CB 0.214 29.809 29.700 -0.175 0.000 0.748 163 E HN 0.222 nan 8.360 nan 0.000 0.449 164 Q N -1.218 118.445 119.800 -0.229 0.000 2.245 164 Q HA 0.258 4.599 4.340 0.001 0.000 0.236 164 Q C 0.199 176.116 176.000 -0.139 0.000 0.842 164 Q CA 0.242 55.869 55.803 -0.293 0.000 0.945 164 Q CB 1.183 29.563 28.738 -0.596 0.000 1.122 164 Q HN 0.244 nan 8.270 nan 0.000 0.506 165 M N 0.780 120.327 119.600 -0.090 0.000 2.535 165 M HA 0.316 4.796 4.480 0.001 0.000 0.314 165 M C -0.490 175.822 176.300 0.021 0.000 1.153 165 M CA -0.497 54.787 55.300 -0.027 0.000 0.924 165 M CB 2.449 34.999 32.600 -0.083 0.000 1.710 165 M HN -0.175 nan 8.290 nan 0.000 0.451 166 Q N 1.902 121.753 119.800 0.085 0.000 2.373 166 Q HA 0.142 4.483 4.340 0.001 0.000 0.255 166 Q C -1.646 174.410 176.000 0.094 0.000 0.980 166 Q CA -1.550 54.298 55.803 0.074 0.000 0.882 166 Q CB 0.413 29.200 28.738 0.082 0.000 1.249 166 Q HN 0.312 nan 8.270 nan 0.000 0.438 167 P HA -0.132 nan 4.420 nan 0.000 0.228 167 P C 0.757 178.106 177.300 0.081 0.000 1.151 167 P CA 1.173 64.312 63.100 0.066 0.000 0.770 167 P CB 0.098 31.817 31.700 0.030 0.000 0.786 168 T N -6.277 108.322 114.554 0.074 0.000 3.086 168 T HA 0.001 4.352 4.350 0.001 0.000 0.250 168 T C 0.799 175.552 174.700 0.088 0.000 1.074 168 T CA -0.203 61.933 62.100 0.060 0.000 0.988 168 T CB -0.898 67.986 68.868 0.028 0.000 0.988 168 T HN 0.099 nan 8.240 nan 0.000 0.530 169 H N 3.357 122.460 119.070 0.055 0.000 3.046 169 H HA 0.141 4.698 4.556 0.001 0.000 0.303 169 H C -1.854 173.520 175.328 0.076 0.000 1.002 169 H CA -1.729 54.359 56.048 0.066 0.000 1.460 169 H CB 1.631 31.435 29.762 0.070 0.000 1.493 169 H HN 0.047 nan 8.280 nan 0.000 0.559 170 P HA -0.113 nan 4.420 nan 0.000 0.220 170 P C 1.623 179.078 177.300 0.259 0.000 1.148 170 P CA 1.012 64.204 63.100 0.153 0.000 0.803 170 P CB 0.276 32.010 31.700 0.057 0.000 0.782 171 I N -0.553 120.293 120.570 0.460 0.000 2.252 171 I HA -0.204 3.967 4.170 0.001 0.000 0.245 171 I C 2.768 178.999 176.117 0.191 0.000 1.102 171 I CA 1.255 62.727 61.300 0.286 0.000 1.385 171 I CB -0.456 37.685 38.000 0.235 0.000 1.064 171 I HN -0.116 nan 8.210 nan 0.000 0.414 172 R N 1.549 122.172 120.500 0.204 0.000 2.081 172 R HA -0.157 4.184 4.340 0.001 0.000 0.235 172 R C 2.307 178.737 176.300 0.217 0.000 1.131 172 R CA 1.409 57.630 56.100 0.202 0.000 0.960 172 R CB -0.224 30.188 30.300 0.186 0.000 0.856 172 R HN 0.294 nan 8.270 nan 0.000 0.436 173 L N -0.206 121.131 121.223 0.190 0.000 2.017 173 L HA -0.059 4.282 4.340 0.001 0.000 0.208 173 L C 2.610 179.543 176.870 0.104 0.000 1.073 173 L CA 1.501 56.430 54.840 0.149 0.000 0.745 173 L CB -0.652 41.483 42.059 0.126 0.000 0.894 173 L HN 0.465 nan 8.230 nan 0.000 0.432 174 G N -0.154 108.703 108.800 0.096 0.000 2.422 174 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 174 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 174 G C 1.561 176.472 174.900 0.018 0.000 1.140 174 G CA 0.663 45.796 45.100 0.055 0.000 0.775 174 G HN 0.226 nan 8.290 nan 0.000 0.545 175 L N 1.538 122.778 121.223 0.027 0.000 1.994 175 L HA 0.155 4.495 4.340 0.001 0.000 0.208 175 L C 3.006 179.794 176.870 -0.137 0.000 1.071 175 L CA 2.304 57.128 54.840 -0.027 0.000 0.745 175 L CB -0.980 41.110 42.059 0.051 0.000 0.892 175 L HN 0.210 nan 8.230 nan 0.000 0.431 176 A N -0.325 122.422 122.820 -0.122 0.000 1.892 176 A HA -0.269 4.051 4.320 0.001 0.000 0.218 176 A C 2.324 179.853 177.584 -0.091 0.000 1.188 176 A CA 2.322 54.236 52.037 -0.205 0.000 0.631 176 A CB -1.248 17.757 19.000 0.008 0.000 0.822 176 A HN 0.561 nan 8.150 nan 0.000 0.447 177 L N 0.109 121.319 121.223 -0.022 0.000 2.017 177 L HA -0.187 4.154 4.340 0.001 0.000 0.208 177 L C 1.894 178.766 176.870 0.003 0.000 1.073 177 L CA 2.538 57.382 54.840 0.007 0.000 0.745 177 L CB -0.669 41.397 42.059 0.011 0.000 0.894 177 L HN 0.361 nan 8.230 nan 0.000 0.432 178 N N -1.227 117.438 118.700 -0.058 0.000 2.188 178 N HA -0.178 4.563 4.740 0.001 0.000 0.184 178 N C 1.648 177.001 175.510 -0.261 0.000 1.018 178 N CA 1.127 54.122 53.050 -0.092 0.000 0.858 178 N CB -0.454 37.994 38.487 -0.064 0.000 0.989 178 N HN 0.350 nan 8.380 nan 0.000 0.426 179 F N 1.891 121.416 119.950 -0.709 0.000 2.146 179 F HA -0.069 4.459 4.527 0.001 0.000 0.298 179 F C 2.457 178.060 175.800 -0.327 0.000 1.096 179 F CA 1.101 58.547 58.000 -0.923 0.000 1.275 179 F CB -1.026 37.418 39.000 -0.927 0.000 1.008 179 F HN 0.066 nan 8.300 nan 0.000 0.480 180 S N -0.150 115.526 115.700 -0.041 0.000 2.370 180 S HA -0.169 4.301 4.470 0.001 0.000 0.226 180 S C 2.207 176.947 174.600 0.233 0.000 1.033 180 S CA 1.593 59.878 58.200 0.141 0.000 1.011 180 S CB -1.309 62.064 63.200 0.289 0.000 0.852 180 S HN 0.156 nan 8.310 nan 0.000 0.457 181 V N 1.478 121.559 119.914 0.279 0.000 2.343 181 V HA -0.113 4.007 4.120 0.001 0.000 0.247 181 V C 2.147 178.350 176.094 0.182 0.000 1.051 181 V CA 2.126 64.601 62.300 0.291 0.000 1.036 181 V CB -1.132 30.843 31.823 0.254 0.000 0.654 181 V HN 0.608 nan 8.190 nan 0.000 0.451 182 F N 0.078 120.029 119.950 0.002 0.000 2.091 182 F HA -0.272 4.255 4.527 0.001 0.000 0.299 182 F C 2.242 178.033 175.800 -0.016 0.000 1.103 182 F CA 1.921 59.921 58.000 -0.000 0.000 1.228 182 F CB -0.455 38.555 39.000 0.017 0.000 0.984 182 F HN 0.167 nan 8.300 nan 0.000 0.477 183 Y N -0.828 119.463 120.300 -0.014 0.000 2.114 183 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 183 Y C 2.459 178.171 175.900 -0.312 0.000 1.143 183 Y CA 1.902 59.877 58.100 -0.209 0.000 1.135 183 Y CB -1.559 36.823 38.460 -0.130 0.000 0.980 183 Y HN 0.267 nan 8.280 nan 0.000 0.499 184 Y N 0.945 121.082 120.300 -0.272 0.000 2.145 184 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 184 Y C 2.492 178.200 175.900 -0.320 0.000 1.145 184 Y CA 2.165 59.973 58.100 -0.486 0.000 1.148 184 Y CB -0.157 37.679 38.460 -1.039 0.000 0.981 184 Y HN 0.344 nan 8.280 nan 0.000 0.507 185 E N -1.363 118.832 120.200 -0.008 0.000 2.415 185 E HA -0.031 4.320 4.350 0.001 0.000 0.197 185 E C 1.417 177.951 176.600 -0.110 0.000 1.007 185 E CA 0.592 56.994 56.400 0.004 0.000 0.890 185 E CB 0.077 29.876 29.700 0.165 0.000 0.891 185 E HN 0.376 nan 8.360 nan 0.000 0.496 186 I N 0.903 121.323 120.570 -0.250 0.000 2.899 186 I HA -0.007 4.164 4.170 0.001 0.000 0.257 186 I C 2.398 178.290 176.117 -0.374 0.000 1.115 186 I CA 0.706 61.813 61.300 -0.321 0.000 1.451 186 I CB -0.815 36.918 38.000 -0.445 0.000 1.251 186 I HN 0.200 nan 8.210 nan 0.000 0.456 187 Q N 0.820 120.292 119.800 -0.546 0.000 2.424 187 Q HA 0.014 4.355 4.340 0.001 0.000 0.204 187 Q C -0.372 175.501 176.000 -0.211 0.000 0.933 187 Q CA 0.118 55.723 55.803 -0.330 0.000 0.929 187 Q CB 0.392 28.965 28.738 -0.274 0.000 1.037 187 Q HN 0.371 nan 8.270 nan 0.000 0.511 188 N N -0.213 118.330 118.700 -0.262 0.000 2.756 188 N HA -0.187 4.554 4.740 0.001 0.000 0.248 188 N C -1.353 173.991 175.510 -0.277 0.000 1.062 188 N CA 0.993 53.870 53.050 -0.289 0.000 0.696 188 N CB -1.300 37.057 38.487 -0.217 0.000 0.946 188 N HN 0.300 nan 8.380 nan 0.000 0.548 189 A N 0.209 122.865 122.820 -0.273 0.000 3.064 189 A HA 0.462 4.783 4.320 0.001 0.000 0.339 189 A C -0.822 176.581 177.584 -0.301 0.000 1.078 189 A CA -1.046 50.844 52.037 -0.245 0.000 0.869 189 A CB 0.862 19.746 19.000 -0.194 0.000 1.067 189 A HN 0.009 nan 8.150 nan 0.000 0.480 190 P HA -0.169 nan 4.420 nan 0.000 0.216 190 P C 1.429 178.637 177.300 -0.152 0.000 1.150 190 P CA 2.157 65.043 63.100 -0.356 0.000 0.837 190 P CB 0.275 31.751 31.700 -0.374 0.000 0.786 191 E N 0.984 121.098 120.200 -0.144 0.000 2.015 191 E HA -0.248 4.103 4.350 0.001 0.000 0.191 191 E C 2.210 178.737 176.600 -0.122 0.000 0.991 191 E CA 1.691 58.034 56.400 -0.095 0.000 0.802 191 E CB -1.618 28.026 29.700 -0.093 0.000 0.759 191 E HN 0.318 nan 8.360 nan 0.000 0.447 192 Q N -0.561 119.107 119.800 -0.220 0.000 2.096 192 Q HA -0.199 4.142 4.340 0.001 0.000 0.208 192 Q C 2.490 178.335 176.000 -0.259 0.000 0.993 192 Q CA 2.200 57.788 55.803 -0.360 0.000 0.862 192 Q CB -0.394 27.929 28.738 -0.691 0.000 0.915 192 Q HN 0.621 nan 8.270 nan 0.000 0.416 193 A N -0.291 122.433 122.820 -0.161 0.000 1.865 193 A HA -0.245 4.076 4.320 0.001 0.000 0.217 193 A C 2.345 180.005 177.584 0.127 0.000 1.191 193 A CA 1.641 53.656 52.037 -0.037 0.000 0.623 193 A CB -1.132 17.698 19.000 -0.283 0.000 0.826 193 A HN 0.649 nan 8.150 nan 0.000 0.444 194 C N -0.740 118.641 119.300 0.134 0.000 2.425 194 C HA -0.050 4.411 4.460 0.001 0.000 0.277 194 C C 2.659 177.737 174.990 0.147 0.000 1.280 194 C CA 0.969 60.141 59.018 0.257 0.000 1.744 194 C CB -1.563 26.301 27.740 0.206 0.000 1.989 194 C HN 0.609 nan 8.230 nan 0.000 0.491 195 L N 0.035 121.296 121.223 0.062 0.000 2.005 195 L HA -0.124 4.217 4.340 0.001 0.000 0.207 195 L C 2.670 179.580 176.870 0.067 0.000 1.072 195 L CA 0.845 55.711 54.840 0.042 0.000 0.744 195 L CB -0.878 41.175 42.059 -0.011 0.000 0.895 195 L HN 0.282 nan 8.230 nan 0.000 0.433 196 L N 0.768 122.018 121.223 0.045 0.000 1.978 196 L HA -0.243 4.097 4.340 0.001 0.000 0.218 196 L C 2.686 179.628 176.870 0.121 0.000 1.075 196 L CA 2.457 57.336 54.840 0.066 0.000 0.767 196 L CB -1.339 40.693 42.059 -0.045 0.000 0.890 196 L HN 0.212 nan 8.230 nan 0.000 0.434 197 A N -0.731 122.173 122.820 0.140 0.000 1.908 197 A HA -0.271 4.050 4.320 0.001 0.000 0.218 197 A C 2.542 180.220 177.584 0.157 0.000 1.181 197 A CA 2.473 54.597 52.037 0.145 0.000 0.627 197 A CB -0.860 18.234 19.000 0.157 0.000 0.818 197 A HN 0.416 nan 8.150 nan 0.000 0.445 198 K N -0.835 119.649 120.400 0.140 0.000 2.057 198 K HA -0.133 4.188 4.320 0.001 0.000 0.207 198 K C 2.558 179.274 176.600 0.193 0.000 1.049 198 K CA 1.874 58.252 56.287 0.151 0.000 0.931 198 K CB -0.763 31.799 32.500 0.102 0.000 0.714 198 K HN 0.688 nan 8.250 nan 0.000 0.440 199 Q N -0.762 119.133 119.800 0.159 0.000 2.096 199 Q HA -0.064 4.276 4.340 0.001 0.000 0.204 199 Q C 2.260 178.363 176.000 0.171 0.000 0.982 199 Q CA 1.811 57.703 55.803 0.148 0.000 0.850 199 Q CB -0.854 27.971 28.738 0.144 0.000 0.901 199 Q HN 0.755 nan 8.270 nan 0.000 0.422 200 A N -0.765 122.185 122.820 0.217 0.000 1.897 200 A HA -0.012 4.309 4.320 0.001 0.000 0.215 200 A C 1.914 179.609 177.584 0.186 0.000 1.181 200 A CA 1.423 53.594 52.037 0.223 0.000 0.620 200 A CB -0.836 18.316 19.000 0.254 0.000 0.821 200 A HN 0.674 nan 8.150 nan 0.000 0.443 201 F N 1.468 121.458 119.950 0.068 0.000 2.069 201 F HA -0.209 4.319 4.527 0.001 0.000 0.298 201 F C 1.720 177.544 175.800 0.041 0.000 1.113 201 F CA 2.284 60.310 58.000 0.043 0.000 1.214 201 F CB -0.229 38.785 39.000 0.023 0.000 0.978 201 F HN 0.246 nan 8.300 nan 0.000 0.474 202 D N 0.105 120.589 120.400 0.140 0.000 2.178 202 D HA -0.147 4.494 4.640 0.001 0.000 0.202 202 D C 1.821 178.101 176.300 -0.033 0.000 0.974 202 D CA 1.429 55.451 54.000 0.036 0.000 0.841 202 D CB -0.515 40.352 40.800 0.111 0.000 0.953 202 D HN 0.343 nan 8.370 nan 0.000 0.478 203 D N 0.169 120.570 120.400 0.002 0.000 2.149 203 D HA -0.019 4.622 4.640 0.001 0.000 0.201 203 D C 1.995 178.272 176.300 -0.038 0.000 0.972 203 D CA 1.042 55.040 54.000 -0.004 0.000 0.835 203 D CB -0.244 40.573 40.800 0.028 0.000 0.966 203 D HN 0.141 nan 8.370 nan 0.000 0.476 204 A N 0.998 123.776 122.820 -0.070 0.000 1.873 204 A HA -0.112 4.209 4.320 0.001 0.000 0.215 204 A C 2.125 179.612 177.584 -0.162 0.000 1.186 204 A CA 0.632 52.610 52.037 -0.099 0.000 0.616 204 A CB -0.494 18.443 19.000 -0.105 0.000 0.823 204 A HN 0.077 nan 8.150 nan 0.000 0.442 205 I N 0.362 120.761 120.570 -0.284 0.000 2.194 205 I HA -0.302 3.869 4.170 0.001 0.000 0.246 205 I C 2.922 178.965 176.117 -0.123 0.000 1.093 205 I CA 1.548 62.695 61.300 -0.254 0.000 1.355 205 I CB -1.497 36.313 38.000 -0.315 0.000 1.046 205 I HN 0.380 nan 8.210 nan 0.000 0.413 206 A N 0.098 122.864 122.820 -0.089 0.000 1.978 206 A HA -0.171 4.150 4.320 0.001 0.000 0.220 206 A C 1.428 178.988 177.584 -0.039 0.000 1.170 206 A CA 1.426 53.434 52.037 -0.047 0.000 0.636 206 A CB -0.436 18.547 19.000 -0.029 0.000 0.810 206 A HN 0.617 nan 8.150 nan 0.000 0.448 207 E N -0.638 119.536 120.200 -0.043 0.000 3.646 207 E HA 0.336 4.686 4.350 0.001 0.000 0.211 207 E C 0.225 176.807 176.600 -0.030 0.000 1.034 207 E CA -0.290 56.093 56.400 -0.028 0.000 1.341 207 E CB 0.291 29.982 29.700 -0.016 0.000 1.202 207 E HN 0.456 nan 8.360 nan 0.000 0.447 208 L N 1.331 122.530 121.223 -0.041 0.000 2.265 208 L HA -0.208 4.132 4.340 0.001 0.000 0.215 208 L C 1.836 178.692 176.870 -0.023 0.000 1.117 208 L CA 1.457 56.276 54.840 -0.037 0.000 0.782 208 L CB -0.273 41.760 42.059 -0.044 0.000 0.914 208 L HN 0.295 nan 8.230 nan 0.000 0.441 209 D N -1.774 118.613 120.400 -0.022 0.000 2.351 209 D HA -0.190 4.451 4.640 0.001 0.000 0.216 209 D C 1.650 177.943 176.300 -0.011 0.000 0.968 209 D CA 1.326 55.316 54.000 -0.018 0.000 0.899 209 D CB -0.618 40.172 40.800 -0.016 0.000 0.907 209 D HN 0.328 nan 8.370 nan 0.000 0.514 210 T N -2.221 112.330 114.554 -0.005 0.000 3.188 210 T HA 0.193 4.544 4.350 0.001 0.000 0.250 210 T C 0.747 175.454 174.700 0.011 0.000 1.077 210 T CA -0.565 61.539 62.100 0.006 0.000 0.967 210 T CB -0.624 68.252 68.868 0.014 0.000 1.006 210 T HN 0.085 nan 8.240 nan 0.000 0.552 211 L N 2.490 123.719 121.223 0.010 0.000 2.416 211 L HA 0.356 4.697 4.340 0.001 0.000 0.272 211 L C 0.333 177.221 176.870 0.029 0.000 1.161 211 L CA -0.539 54.320 54.840 0.031 0.000 0.845 211 L CB 0.276 42.362 42.059 0.046 0.000 1.119 211 L HN 0.228 nan 8.230 nan 0.000 0.464 212 N N 1.937 120.671 118.700 0.057 0.000 2.466 212 N HA 0.069 4.810 4.740 0.001 0.000 0.294 212 N C 0.684 176.285 175.510 0.152 0.000 1.129 212 N CA -0.499 52.587 53.050 0.060 0.000 0.931 212 N CB 1.903 40.407 38.487 0.028 0.000 1.193 212 N HN 0.612 nan 8.380 nan 0.000 0.500 213 E N 0.919 121.188 120.200 0.114 0.000 2.097 213 E HA -0.251 4.099 4.350 0.001 0.000 0.196 213 E C 0.556 177.310 176.600 0.258 0.000 1.000 213 E CA 1.595 58.109 56.400 0.191 0.000 0.804 213 E CB 0.129 29.880 29.700 0.084 0.000 0.740 213 E HN 0.623 nan 8.360 nan 0.000 0.454 214 D N -0.470 120.001 120.400 0.119 0.000 2.347 214 D HA -0.073 4.567 4.640 0.001 0.000 0.213 214 D C 1.427 177.728 176.300 0.002 0.000 0.985 214 D CA 1.063 55.096 54.000 0.055 0.000 0.879 214 D CB 0.249 41.065 40.800 0.026 0.000 0.919 214 D HN 0.191 nan 8.370 nan 0.000 0.526 215 S N -0.929 114.782 115.700 0.017 0.000 2.733 215 S HA 0.036 4.506 4.470 0.001 0.000 0.247 215 S C 1.643 176.218 174.600 -0.041 0.000 1.043 215 S CA -0.417 57.752 58.200 -0.050 0.000 1.066 215 S CB -1.077 62.065 63.200 -0.098 0.000 1.045 215 S HN 0.333 nan 8.310 nan 0.000 0.586 216 Y N 2.446 122.728 120.300 -0.029 0.000 2.256 216 Y HA 0.188 4.739 4.550 0.001 0.000 0.288 216 Y C 1.841 177.735 175.900 -0.010 0.000 1.155 216 Y CA 1.172 59.259 58.100 -0.021 0.000 1.203 216 Y CB -0.559 37.891 38.460 -0.017 0.000 0.980 216 Y HN 0.096 nan 8.280 nan 0.000 0.530 217 K N 0.595 120.580 120.400 -0.691 0.000 2.062 217 K HA -0.120 4.201 4.320 0.001 0.000 0.205 217 K C 1.424 177.914 176.600 -0.184 0.000 1.051 217 K CA 1.774 57.778 56.287 -0.472 0.000 0.941 217 K CB -0.268 31.890 32.500 -0.570 0.000 0.719 217 K HN 0.439 nan 8.250 nan 0.000 0.440 218 D N 0.236 120.547 120.400 -0.148 0.000 2.117 218 D HA -0.116 4.525 4.640 0.001 0.000 0.197 218 D C 1.866 178.155 176.300 -0.018 0.000 0.987 218 D CA 1.203 55.167 54.000 -0.059 0.000 0.829 218 D CB -0.024 40.753 40.800 -0.039 0.000 0.961 218 D HN -0.016 nan 8.370 nan 0.000 0.460 219 S N 0.005 115.696 115.700 -0.015 0.000 2.356 219 S HA -0.186 4.285 4.470 0.001 0.000 0.223 219 S C 2.290 176.909 174.600 0.032 0.000 1.032 219 S CA 1.775 59.987 58.200 0.020 0.000 1.005 219 S CB -0.758 62.458 63.200 0.026 0.000 0.867 219 S HN 0.540 nan 8.310 nan 0.000 0.449 220 T N 1.110 115.683 114.554 0.031 0.000 2.833 220 T HA 0.001 4.352 4.350 0.001 0.000 0.269 220 T C 1.784 176.511 174.700 0.045 0.000 1.054 220 T CA 1.058 63.187 62.100 0.047 0.000 1.135 220 T CB -0.604 68.304 68.868 0.066 0.000 0.869 220 T HN 0.228 nan 8.240 nan 0.000 0.466 221 L N 0.653 121.888 121.223 0.019 0.000 1.994 221 L HA 0.087 4.428 4.340 0.001 0.000 0.208 221 L C 2.478 179.366 176.870 0.030 0.000 1.071 221 L CA 1.618 56.468 54.840 0.015 0.000 0.745 221 L CB -0.362 41.695 42.059 -0.004 0.000 0.892 221 L HN 0.263 nan 8.230 nan 0.000 0.431 222 I N -1.163 119.431 120.570 0.039 0.000 2.252 222 I HA -0.305 3.866 4.170 0.001 0.000 0.245 222 I C 2.470 178.638 176.117 0.085 0.000 1.102 222 I CA 1.351 62.681 61.300 0.050 0.000 1.385 222 I CB -0.326 37.708 38.000 0.057 0.000 1.064 222 I HN 0.281 nan 8.210 nan 0.000 0.414 223 M N 0.059 119.731 119.600 0.121 0.000 2.106 223 M HA -0.299 4.182 4.480 0.001 0.000 0.259 223 M C 2.418 178.880 176.300 0.270 0.000 1.068 223 M CA 1.935 57.383 55.300 0.247 0.000 1.100 223 M CB -0.398 32.309 32.600 0.178 0.000 1.351 223 M HN 0.195 nan 8.290 nan 0.000 0.404 224 Q N 0.673 120.557 119.800 0.140 0.000 2.172 224 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 224 Q C 1.694 177.678 176.000 -0.028 0.000 0.964 224 Q CA 1.449 57.288 55.803 0.060 0.000 0.855 224 Q CB -0.274 28.486 28.738 0.037 0.000 0.918 224 Q HN 0.558 nan 8.270 nan 0.000 0.444 225 L N -0.481 120.728 121.223 -0.023 0.000 2.056 225 L HA -0.152 4.188 4.340 0.001 0.000 0.207 225 L C 2.248 179.030 176.870 -0.146 0.000 1.078 225 L CA 0.827 55.619 54.840 -0.080 0.000 0.749 225 L CB -0.505 41.524 42.059 -0.050 0.000 0.901 225 L HN 0.258 nan 8.230 nan 0.000 0.433 226 L N -0.346 120.824 121.223 -0.087 0.000 2.012 226 L HA -0.248 4.092 4.340 0.001 0.000 0.210 226 L C 2.827 179.524 176.870 -0.289 0.000 1.073 226 L CA 1.309 56.066 54.840 -0.138 0.000 0.748 226 L CB -0.489 41.590 42.059 0.033 0.000 0.891 226 L HN 0.200 nan 8.230 nan 0.000 0.431 227 R N 0.466 120.773 120.500 -0.321 0.000 2.096 227 R HA -0.206 4.134 4.340 0.001 0.000 0.240 227 R C 1.885 177.974 176.300 -0.351 0.000 1.139 227 R CA 2.027 57.853 56.100 -0.456 0.000 0.952 227 R CB -0.537 29.490 30.300 -0.456 0.000 0.854 227 R HN 0.326 nan 8.270 nan 0.000 0.436 228 D N -0.140 120.087 120.400 -0.289 0.000 2.104 228 D HA -0.148 4.493 4.640 0.001 0.000 0.194 228 D C 1.489 177.525 176.300 -0.440 0.000 0.994 228 D CA 1.199 55.026 54.000 -0.287 0.000 0.830 228 D CB -0.442 40.228 40.800 -0.217 0.000 0.959 228 D HN 0.271 nan 8.370 nan 0.000 0.452 229 N N 0.445 118.779 118.700 -0.610 0.000 2.120 229 N HA -0.062 4.679 4.740 0.001 0.000 0.188 229 N C 2.122 176.837 175.510 -1.325 0.000 1.024 229 N CA 0.320 52.666 53.050 -1.174 0.000 0.852 229 N CB -0.424 37.210 38.487 -1.421 0.000 1.003 229 N HN 0.228 nan 8.380 nan 0.000 0.424 230 L N 0.740 121.505 121.223 -0.764 0.000 2.042 230 L HA -0.191 4.150 4.340 0.001 0.000 0.210 230 L C 2.449 179.176 176.870 -0.240 0.000 1.076 230 L CA 1.715 56.335 54.840 -0.367 0.000 0.749 230 L CB -0.914 40.989 42.059 -0.259 0.000 0.893 230 L HN 0.361 nan 8.230 nan 0.000 0.432 231 T N -2.315 112.076 114.554 -0.273 0.000 2.904 231 T HA -0.170 4.181 4.350 0.001 0.000 0.267 231 T C 1.774 176.390 174.700 -0.139 0.000 1.059 231 T CA 0.907 62.904 62.100 -0.170 0.000 1.137 231 T CB -0.358 68.413 68.868 -0.161 0.000 0.879 231 T HN 0.165 nan 8.240 nan 0.000 0.467 232 L N -0.379 120.703 121.223 -0.235 0.000 2.027 232 L HA 0.174 4.515 4.340 0.001 0.000 0.206 232 L C 2.193 179.074 176.870 0.018 0.000 1.074 232 L CA 1.483 56.228 54.840 -0.157 0.000 0.745 232 L CB -0.883 41.008 42.059 -0.279 0.000 0.898 232 L HN 0.269 nan 8.230 nan 0.000 0.433 233 W N -0.039 121.166 121.300 -0.159 0.000 2.467 233 W HA -0.021 4.640 4.660 0.001 0.000 0.275 233 W C 2.622 179.150 176.519 0.015 0.000 1.239 233 W CA 1.598 58.872 57.345 -0.118 0.000 1.266 233 W CB -1.746 27.586 29.460 -0.214 0.000 1.112 233 W HN 0.428 nan 8.180 nan 0.000 0.576 234 T N -2.827 111.848 114.554 0.202 0.000 3.009 234 T HA 0.055 4.406 4.350 0.001 0.000 0.258 234 T C 1.117 175.868 174.700 0.084 0.000 1.063 234 T CA 0.836 63.011 62.100 0.125 0.000 1.139 234 T CB -0.276 68.631 68.868 0.065 0.000 0.890 234 T HN -0.051 nan 8.240 nan 0.000 0.471 235 S N 0.000 115.739 115.700 0.066 0.000 2.498 235 S HA 0.000 4.471 4.470 0.001 0.000 0.327 235 S CA 0.000 58.227 58.200 0.045 0.000 1.107 235 S CB 0.000 63.209 63.200 0.015 0.000 0.593 235 S HN 0.000 nan 8.310 nan 0.000 0.517