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 2np5_1_B DATA FIRST_RESID 9 DATA SEQUENCE TSPERLAAAL FDVAAESGLE GASVREVAKR AGVSIGAVQH HFSTKDEXFA DATA SEQUENCE FALRTLVDKL LARLSEVERG GDPARALFAA XSQLLPLDEA RSREAHVXAA DATA SEQUENCE FAVRAATSPS LAEIRRKTLF TIRTGLSAVL IGIGTPEAET RAALLLATVD DATA SEQUENCE GLALDAIGSP ALYPPEYLEH ALDIQIGXIL QGADVVP 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.632 174.700 -0.113 0.000 1.109 9 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 9 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 10 S N 2.558 118.137 115.700 -0.201 0.000 2.374 10 S HA 0.009 4.478 4.470 -0.003 0.000 0.227 10 S C -1.054 173.408 174.600 -0.231 0.000 1.037 10 S CA 2.288 60.368 58.200 -0.199 0.000 1.024 10 S CB -1.541 61.570 63.200 -0.148 0.000 0.861 10 S HN 0.607 nan 8.310 nan 0.000 0.456 11 P HA -0.074 nan 4.420 nan 0.000 0.215 11 P C 1.107 178.500 177.300 0.155 0.000 1.153 11 P CA 1.144 64.046 63.100 -0.329 0.000 0.853 11 P CB -0.026 31.179 31.700 -0.825 0.000 0.788 12 E N -0.709 119.597 120.200 0.177 0.000 2.110 12 E HA -0.130 4.219 4.350 -0.003 0.000 0.193 12 E C 2.118 178.817 176.600 0.165 0.000 0.988 12 E CA 1.035 57.599 56.400 0.273 0.000 0.804 12 E CB -0.479 29.317 29.700 0.160 0.000 0.745 12 E HN 0.195 nan 8.360 nan 0.000 0.458 13 R N 0.064 120.621 120.500 0.095 0.000 2.075 13 R HA -0.045 4.294 4.340 -0.003 0.000 0.232 13 R C 2.367 178.734 176.300 0.113 0.000 1.126 13 R CA 0.980 57.127 56.100 0.078 0.000 0.963 13 R CB -0.406 29.921 30.300 0.045 0.000 0.858 13 R HN 0.194 nan 8.270 nan 0.000 0.435 14 L N 0.242 121.556 121.223 0.151 0.000 2.046 14 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 14 L C 2.727 179.715 176.870 0.196 0.000 1.077 14 L CA 1.239 56.196 54.840 0.194 0.000 0.747 14 L CB -0.612 41.628 42.059 0.301 0.000 0.896 14 L HN 0.215 nan 8.230 nan 0.000 0.432 15 A N 0.121 123.105 122.820 0.273 0.000 1.908 15 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 15 A C 2.525 180.193 177.584 0.140 0.000 1.181 15 A CA 1.914 54.084 52.037 0.222 0.000 0.627 15 A CB -0.744 18.410 19.000 0.256 0.000 0.818 15 A HN 0.410 nan 8.150 nan 0.000 0.445 16 A N -0.387 122.504 122.820 0.119 0.000 1.930 16 A HA 0.229 4.547 4.320 -0.003 0.000 0.217 16 A C 2.478 180.150 177.584 0.147 0.000 1.175 16 A CA 1.905 54.002 52.037 0.100 0.000 0.627 16 A CB -0.899 18.131 19.000 0.049 0.000 0.815 16 A HN 1.019 nan 8.150 nan 0.000 0.443 17 A N -0.293 122.594 122.820 0.113 0.000 1.898 17 A HA -0.008 4.311 4.320 -0.003 0.000 0.216 17 A C 2.193 179.816 177.584 0.065 0.000 1.181 17 A CA 1.390 53.480 52.037 0.088 0.000 0.620 17 A CB -0.607 18.437 19.000 0.074 0.000 0.819 17 A HN 0.620 nan 8.150 nan 0.000 0.442 18 L N -1.735 119.520 121.223 0.054 0.000 2.017 18 L HA -0.148 4.191 4.340 -0.003 0.000 0.208 18 L C 2.367 179.221 176.870 -0.026 0.000 1.073 18 L CA 2.117 56.933 54.840 -0.040 0.000 0.745 18 L CB -0.358 41.632 42.059 -0.115 0.000 0.894 18 L HN 0.443 nan 8.230 nan 0.000 0.432 19 F N 1.246 121.163 119.950 -0.054 0.000 2.065 19 F HA -0.337 4.189 4.527 -0.003 0.000 0.298 19 F C 2.156 177.923 175.800 -0.055 0.000 1.112 19 F CA 2.305 60.281 58.000 -0.040 0.000 1.212 19 F CB -0.384 38.607 39.000 -0.015 0.000 0.975 19 F HN 0.231 nan 8.300 nan 0.000 0.476 20 D N 0.050 120.533 120.400 0.137 0.000 2.104 20 D HA -0.173 4.465 4.640 -0.003 0.000 0.194 20 D C 2.539 178.787 176.300 -0.087 0.000 0.994 20 D CA 1.811 55.836 54.000 0.042 0.000 0.830 20 D CB -0.759 40.107 40.800 0.109 0.000 0.959 20 D HN 0.268 nan 8.370 nan 0.000 0.452 21 V N 1.472 121.338 119.914 -0.080 0.000 2.295 21 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 21 V C 2.561 178.550 176.094 -0.175 0.000 1.049 21 V CA 1.800 64.042 62.300 -0.096 0.000 1.024 21 V CB -0.853 30.930 31.823 -0.067 0.000 0.648 21 V HN 0.188 nan 8.190 nan 0.000 0.447 22 A N -0.017 122.636 122.820 -0.278 0.000 1.940 22 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 22 A C 2.389 179.646 177.584 -0.545 0.000 1.176 22 A CA 2.151 53.938 52.037 -0.417 0.000 0.631 22 A CB -0.720 17.975 19.000 -0.509 0.000 0.814 22 A HN 0.584 nan 8.150 nan 0.000 0.446 23 A N -0.454 122.052 122.820 -0.523 0.000 1.930 23 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 23 A C 1.913 179.465 177.584 -0.054 0.000 1.175 23 A CA 1.633 53.421 52.037 -0.414 0.000 0.627 23 A CB -0.347 18.360 19.000 -0.489 0.000 0.815 23 A HN 0.626 nan 8.150 nan 0.000 0.443 24 E N -0.406 119.748 120.200 -0.077 0.000 2.140 24 E HA -0.032 4.317 4.350 -0.003 0.000 0.191 24 E C 1.526 178.146 176.600 0.033 0.000 0.973 24 E CA 1.135 57.535 56.400 0.001 0.000 0.829 24 E CB 0.114 29.805 29.700 -0.015 0.000 0.781 24 E HN 0.697 nan 8.360 nan 0.000 0.466 25 S N -1.003 114.696 115.700 -0.002 0.000 2.847 25 S HA 0.451 4.919 4.470 -0.003 0.000 0.254 25 S C 0.476 175.077 174.600 0.002 0.000 1.039 25 S CA -0.188 58.018 58.200 0.011 0.000 1.113 25 S CB 1.271 64.465 63.200 -0.010 0.000 1.092 25 S HN 0.315 nan 8.310 nan 0.000 0.620 26 G N 1.256 110.022 108.800 -0.056 0.000 2.692 26 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.686 26 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.686 26 G C -0.134 174.644 174.900 -0.203 0.000 1.243 26 G CA -0.294 44.730 45.100 -0.126 0.000 0.782 26 G HN 0.589 nan 8.290 nan 0.000 0.625 27 L N 0.572 121.633 121.223 -0.271 0.000 2.131 27 L HA 0.234 4.572 4.340 -0.003 0.000 0.206 27 L C 2.511 179.331 176.870 -0.083 0.000 1.087 27 L CA 2.632 57.307 54.840 -0.275 0.000 0.767 27 L CB -0.531 41.245 42.059 -0.472 0.000 0.917 27 L HN 0.812 nan 8.230 nan 0.000 0.441 28 E N -0.507 119.653 120.200 -0.066 0.000 2.147 28 E HA -0.223 4.125 4.350 -0.003 0.000 0.199 28 E C 1.824 178.426 176.600 0.004 0.000 1.005 28 E CA 1.255 57.644 56.400 -0.019 0.000 0.810 28 E CB -0.415 29.271 29.700 -0.022 0.000 0.736 28 E HN 0.655 nan 8.360 nan 0.000 0.460 29 G N -0.021 108.778 108.800 -0.002 0.000 3.020 29 G HA2 0.248 4.207 3.960 -0.003 0.000 0.217 29 G HA3 0.248 4.207 3.960 -0.003 0.000 0.217 29 G C 0.341 175.257 174.900 0.026 0.000 1.144 29 G CA 0.170 45.274 45.100 0.008 0.000 0.760 29 G HN 0.267 nan 8.290 nan 0.000 0.548 30 A N 1.505 124.349 122.820 0.040 0.000 2.476 30 A HA 0.523 4.842 4.320 -0.003 0.000 0.275 30 A C 0.978 178.647 177.584 0.141 0.000 1.133 30 A CA 0.231 52.304 52.037 0.060 0.000 0.797 30 A CB -0.200 18.793 19.000 -0.012 0.000 1.081 30 A HN 0.652 nan 8.150 nan 0.000 0.510 31 S N 2.172 117.927 115.700 0.092 0.000 2.672 31 S HA 0.394 4.862 4.470 -0.003 0.000 0.276 31 S C 1.139 175.810 174.600 0.118 0.000 1.207 31 S CA -0.250 58.008 58.200 0.097 0.000 1.002 31 S CB 1.188 64.422 63.200 0.056 0.000 0.998 31 S HN 0.564 nan 8.310 nan 0.000 0.542 32 V N 2.036 122.021 119.914 0.119 0.000 2.332 32 V HA -0.206 3.912 4.120 -0.003 0.000 0.248 32 V C 2.883 179.034 176.094 0.095 0.000 1.055 32 V CA 2.147 64.521 62.300 0.123 0.000 1.038 32 V CB -1.121 30.768 31.823 0.111 0.000 0.651 32 V HN 0.825 nan 8.190 nan 0.000 0.450 33 R N -0.154 120.389 120.500 0.072 0.000 2.094 33 R HA -0.226 4.113 4.340 -0.003 0.000 0.239 33 R C 2.346 178.678 176.300 0.054 0.000 1.137 33 R CA 2.059 58.193 56.100 0.057 0.000 0.943 33 R CB -0.393 29.933 30.300 0.043 0.000 0.850 33 R HN 0.604 nan 8.270 nan 0.000 0.433 34 E N 0.002 120.233 120.200 0.050 0.000 2.077 34 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 34 E C 2.067 178.692 176.600 0.042 0.000 0.989 34 E CA 1.329 57.752 56.400 0.039 0.000 0.800 34 E CB 0.073 29.791 29.700 0.031 0.000 0.746 34 E HN 0.109 nan 8.360 nan 0.000 0.452 35 V N 1.213 121.160 119.914 0.055 0.000 2.270 35 V HA -0.269 3.850 4.120 -0.003 0.000 0.245 35 V C 2.322 178.458 176.094 0.071 0.000 1.043 35 V CA 1.825 64.160 62.300 0.057 0.000 1.014 35 V CB -0.770 31.093 31.823 0.065 0.000 0.645 35 V HN 0.325 nan 8.190 nan 0.000 0.447 36 A N 0.152 123.022 122.820 0.084 0.000 1.873 36 A HA -0.335 3.984 4.320 -0.003 0.000 0.218 36 A C 2.218 179.839 177.584 0.061 0.000 1.193 36 A CA 2.599 54.685 52.037 0.083 0.000 0.629 36 A CB -0.635 18.417 19.000 0.086 0.000 0.826 36 A HN 0.495 nan 8.150 nan 0.000 0.447 37 K N -0.308 120.122 120.400 0.051 0.000 2.034 37 K HA -0.255 4.063 4.320 -0.003 0.000 0.214 37 K C 2.188 178.811 176.600 0.038 0.000 1.051 37 K CA 2.253 58.564 56.287 0.040 0.000 0.931 37 K CB -0.276 32.244 32.500 0.034 0.000 0.715 37 K HN 0.333 nan 8.250 nan 0.000 0.446 38 R N 0.077 120.601 120.500 0.040 0.000 2.081 38 R HA 0.028 4.367 4.340 -0.003 0.000 0.235 38 R C 1.901 178.227 176.300 0.044 0.000 1.131 38 R CA 1.839 57.962 56.100 0.038 0.000 0.960 38 R CB -0.869 29.453 30.300 0.036 0.000 0.856 38 R HN 0.303 nan 8.270 nan 0.000 0.436 39 A N -1.358 121.493 122.820 0.053 0.000 2.066 39 A HA 0.221 4.539 4.320 -0.003 0.000 0.218 39 A C 1.828 179.439 177.584 0.045 0.000 1.157 39 A CA 1.250 53.320 52.037 0.056 0.000 0.670 39 A CB -0.569 18.474 19.000 0.072 0.000 0.804 39 A HN 0.611 nan 8.150 nan 0.000 0.453 40 G N -1.928 106.897 108.800 0.042 0.000 2.284 40 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.247 40 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.247 40 G C 0.376 175.297 174.900 0.036 0.000 1.012 40 G CA 0.161 45.282 45.100 0.034 0.000 0.618 40 G HN 0.923 nan 8.290 nan 0.000 0.521 41 V N 2.646 122.587 119.914 0.045 0.000 2.763 41 V HA 0.434 4.552 4.120 -0.003 0.000 0.306 41 V C 1.411 177.537 176.094 0.052 0.000 1.059 41 V CA 0.313 62.644 62.300 0.051 0.000 1.138 41 V CB 1.265 33.130 31.823 0.070 0.000 0.940 41 V HN 1.130 nan 8.190 nan 0.000 0.489 42 S N 3.696 119.423 115.700 0.045 0.000 2.576 42 S HA 0.290 4.759 4.470 -0.003 0.000 0.276 42 S C 0.867 175.501 174.600 0.057 0.000 1.339 42 S CA -0.581 57.644 58.200 0.041 0.000 1.039 42 S CB 0.599 63.814 63.200 0.026 0.000 0.902 42 S HN 0.428 nan 8.310 nan 0.000 0.516 43 I N 2.474 123.076 120.570 0.054 0.000 2.264 43 I HA -0.007 4.161 4.170 -0.003 0.000 0.248 43 I C 2.649 178.807 176.117 0.067 0.000 1.111 43 I CA 1.723 63.062 61.300 0.064 0.000 1.382 43 I CB -1.248 36.784 38.000 0.052 0.000 1.060 43 I HN 0.866 nan 8.210 nan 0.000 0.418 44 G N 0.306 109.136 108.800 0.050 0.000 2.422 44 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.218 44 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.218 44 G C 1.825 176.758 174.900 0.055 0.000 1.140 44 G CA 0.712 45.839 45.100 0.045 0.000 0.775 44 G HN 0.528 nan 8.290 nan 0.000 0.545 45 A N 0.131 122.984 122.820 0.056 0.000 2.067 45 A HA 0.183 4.501 4.320 -0.003 0.000 0.219 45 A C 2.519 180.196 177.584 0.155 0.000 1.158 45 A CA 1.473 53.552 52.037 0.070 0.000 0.661 45 A CB -0.280 18.759 19.000 0.064 0.000 0.801 45 A HN 0.238 nan 8.150 nan 0.000 0.452 46 V N 0.288 120.296 119.914 0.157 0.000 2.270 46 V HA -0.335 3.783 4.120 -0.003 0.000 0.245 46 V C 2.577 178.784 176.094 0.189 0.000 1.043 46 V CA 2.225 64.658 62.300 0.222 0.000 1.014 46 V CB -1.115 30.841 31.823 0.221 0.000 0.645 46 V HN 0.697 nan 8.190 nan 0.000 0.447 47 Q N -0.353 119.523 119.800 0.126 0.000 2.170 47 Q HA -0.281 4.057 4.340 -0.003 0.000 0.203 47 Q C 2.168 178.173 176.000 0.009 0.000 0.976 47 Q CA 2.074 57.926 55.803 0.081 0.000 0.858 47 Q CB -0.504 28.268 28.738 0.057 0.000 0.907 47 Q HN 0.834 nan 8.270 nan 0.000 0.433 48 H N 0.122 119.120 119.070 -0.120 0.000 2.353 48 H HA -0.132 4.422 4.556 -0.003 0.000 0.300 48 H C 1.341 176.425 175.328 -0.407 0.000 1.090 48 H CA 2.018 57.900 56.048 -0.277 0.000 1.327 48 H CB 0.136 29.663 29.762 -0.391 0.000 1.383 48 H HN 0.364 nan 8.280 nan 0.000 0.508 49 H N -2.206 116.745 119.070 -0.199 0.000 2.520 49 H HA 0.171 4.725 4.556 -0.003 0.000 0.279 49 H C -0.437 174.457 175.328 -0.723 0.000 0.990 49 H CA 0.274 55.990 56.048 -0.553 0.000 1.288 49 H CB 0.511 29.803 29.762 -0.783 0.000 1.446 49 H HN 0.135 nan 8.280 nan 0.000 0.538 50 F N -0.363 119.611 119.950 0.042 0.000 2.507 50 F HA 0.280 4.805 4.527 -0.003 0.000 0.328 50 F C 0.989 176.793 175.800 0.006 0.000 1.136 50 F CA -0.729 57.283 58.000 0.020 0.000 0.930 50 F CB 2.123 41.156 39.000 0.054 0.000 1.166 50 F HN -0.113 nan 8.300 nan 0.000 0.436 51 S N 0.622 116.424 115.700 0.171 0.000 2.368 51 S HA -0.070 4.398 4.470 -0.003 0.000 0.225 51 S C 0.889 175.545 174.600 0.093 0.000 1.030 51 S CA 1.665 59.916 58.200 0.086 0.000 0.999 51 S CB -0.185 63.046 63.200 0.052 0.000 0.844 51 S HN 0.781 nan 8.310 nan 0.000 0.459 52 T N -1.513 113.109 114.554 0.114 0.000 2.906 52 T HA 0.495 4.843 4.350 -0.003 0.000 0.295 52 T C 0.357 175.088 174.700 0.052 0.000 1.075 52 T CA -0.939 61.199 62.100 0.062 0.000 1.005 52 T CB 2.210 71.095 68.868 0.028 0.000 1.136 52 T HN -0.027 nan 8.240 nan 0.000 0.498 53 K N 0.344 120.740 120.400 -0.006 0.000 2.063 53 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 53 K C 1.652 178.180 176.600 -0.120 0.000 1.048 53 K CA 2.225 58.474 56.287 -0.064 0.000 0.928 53 K CB -0.480 31.921 32.500 -0.166 0.000 0.713 53 K HN 0.781 nan 8.250 nan 0.000 0.442 54 D N 0.751 121.072 120.400 -0.132 0.000 2.116 54 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 54 D C 0.830 177.153 176.300 0.039 0.000 0.998 54 D CA 1.174 55.130 54.000 -0.072 0.000 0.836 54 D CB 0.009 40.782 40.800 -0.045 0.000 0.951 54 D HN 0.336 nan 8.370 nan 0.000 0.449 58 A N 0.285 123.219 122.820 0.191 0.000 1.902 58 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 58 A C 1.985 179.573 177.584 0.008 0.000 1.181 58 A CA 1.936 54.009 52.037 0.059 0.000 0.623 58 A CB -1.148 17.903 19.000 0.086 0.000 0.818 58 A HN 0.332 nan 8.150 nan 0.000 0.443 59 F N 0.998 120.902 119.950 -0.078 0.000 2.134 59 F HA -0.097 4.428 4.527 -0.003 0.000 0.299 59 F C 2.537 178.291 175.800 -0.077 0.000 1.097 59 F CA 1.173 59.153 58.000 -0.033 0.000 1.264 59 F CB -0.408 38.633 39.000 0.068 0.000 1.001 59 F HN 0.253 nan 8.300 nan 0.000 0.479 60 A N 0.180 122.989 122.820 -0.018 0.000 1.908 60 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 60 A C 2.103 179.504 177.584 -0.305 0.000 1.181 60 A CA 1.811 53.790 52.037 -0.098 0.000 0.627 60 A CB -1.287 17.724 19.000 0.018 0.000 0.818 60 A HN 0.480 nan 8.150 nan 0.000 0.445 61 L N -0.134 120.754 121.223 -0.559 0.000 2.046 61 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 61 L C 2.411 179.023 176.870 -0.429 0.000 1.077 61 L CA 1.917 56.277 54.840 -0.800 0.000 0.747 61 L CB -0.657 40.781 42.059 -1.035 0.000 0.896 61 L HN 0.356 nan 8.230 nan 0.000 0.432 62 R N -1.256 119.031 120.500 -0.356 0.000 2.091 62 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 62 R C 2.066 178.169 176.300 -0.330 0.000 1.136 62 R CA 1.924 57.845 56.100 -0.298 0.000 0.959 62 R CB -0.813 29.320 30.300 -0.278 0.000 0.856 62 R HN 0.413 nan 8.270 nan 0.000 0.437 63 T N 1.535 115.830 114.554 -0.432 0.000 2.746 63 T HA -0.129 4.220 4.350 -0.003 0.000 0.267 63 T C 1.666 176.215 174.700 -0.251 0.000 1.039 63 T CA 1.100 62.975 62.100 -0.375 0.000 1.142 63 T CB -0.190 68.435 68.868 -0.405 0.000 0.866 63 T HN 0.072 nan 8.240 nan 0.000 0.444 64 L N 2.295 123.384 121.223 -0.224 0.000 2.027 64 L HA -0.011 4.327 4.340 -0.003 0.000 0.206 64 L C 2.635 179.423 176.870 -0.136 0.000 1.074 64 L CA 1.564 56.306 54.840 -0.164 0.000 0.745 64 L CB -0.956 41.063 42.059 -0.066 0.000 0.898 64 L HN 0.271 nan 8.230 nan 0.000 0.433 65 V N -2.471 117.355 119.914 -0.146 0.000 2.490 65 V HA -0.242 3.876 4.120 -0.003 0.000 0.250 65 V C 2.224 178.259 176.094 -0.099 0.000 1.061 65 V CA 2.017 64.253 62.300 -0.106 0.000 1.064 65 V CB -1.330 30.430 31.823 -0.104 0.000 0.670 65 V HN 0.584 nan 8.190 nan 0.000 0.461 66 D N 0.673 120.999 120.400 -0.124 0.000 2.123 66 D HA -0.209 4.429 4.640 -0.003 0.000 0.196 66 D C 2.131 178.374 176.300 -0.095 0.000 0.992 66 D CA 1.909 55.846 54.000 -0.106 0.000 0.833 66 D CB -0.202 40.523 40.800 -0.126 0.000 0.954 66 D HN 0.537 nan 8.370 nan 0.000 0.455 67 K N -0.159 120.173 120.400 -0.114 0.000 2.026 67 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 67 K C 2.349 178.900 176.600 -0.081 0.000 1.048 67 K CA 1.034 57.257 56.287 -0.107 0.000 0.929 67 K CB -0.242 32.170 32.500 -0.147 0.000 0.713 67 K HN 0.267 nan 8.250 nan 0.000 0.439 68 L N 0.999 122.178 121.223 -0.074 0.000 2.017 68 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 68 L C 2.451 179.294 176.870 -0.045 0.000 1.073 68 L CA 1.195 56.005 54.840 -0.051 0.000 0.745 68 L CB -0.585 41.450 42.059 -0.039 0.000 0.894 68 L HN 0.186 nan 8.230 nan 0.000 0.432 69 L N -0.293 120.902 121.223 -0.047 0.000 2.083 69 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 69 L C 2.891 179.739 176.870 -0.037 0.000 1.083 69 L CA 1.060 55.877 54.840 -0.039 0.000 0.752 69 L CB -0.735 41.302 42.059 -0.036 0.000 0.899 69 L HN 0.261 nan 8.230 nan 0.000 0.433 70 A N 0.015 122.809 122.820 -0.043 0.000 1.933 70 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 70 A C 2.408 179.972 177.584 -0.033 0.000 1.175 70 A CA 1.336 53.350 52.037 -0.038 0.000 0.628 70 A CB -0.398 18.575 19.000 -0.045 0.000 0.814 70 A HN 0.315 nan 8.150 nan 0.000 0.444 71 R N -0.644 119.834 120.500 -0.037 0.000 2.090 71 R HA 0.043 4.382 4.340 -0.003 0.000 0.228 71 R C 2.010 178.294 176.300 -0.027 0.000 1.110 71 R CA 1.138 57.220 56.100 -0.031 0.000 0.973 71 R CB -0.480 29.800 30.300 -0.034 0.000 0.869 71 R HN 0.511 nan 8.270 nan 0.000 0.440 72 L N 0.349 121.554 121.223 -0.030 0.000 2.093 72 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 72 L C 2.277 179.134 176.870 -0.023 0.000 1.085 72 L CA 1.053 55.876 54.840 -0.028 0.000 0.755 72 L CB -0.361 41.679 42.059 -0.031 0.000 0.904 72 L HN 0.125 nan 8.230 nan 0.000 0.435 73 S N -0.409 115.278 115.700 -0.022 0.000 2.399 73 S HA -0.170 4.299 4.470 -0.003 0.000 0.231 73 S C 1.708 176.299 174.600 -0.014 0.000 1.022 73 S CA 1.134 59.323 58.200 -0.018 0.000 0.983 73 S CB -0.135 63.054 63.200 -0.018 0.000 0.803 73 S HN 0.340 nan 8.310 nan 0.000 0.480 74 E N 0.801 120.993 120.200 -0.014 0.000 2.481 74 E HA 0.130 4.478 4.350 -0.003 0.000 0.195 74 E C -0.016 176.581 176.600 -0.005 0.000 1.047 74 E CA -0.130 56.263 56.400 -0.010 0.000 0.867 74 E CB -0.060 29.633 29.700 -0.012 0.000 0.858 74 E HN 0.178 nan 8.360 nan 0.000 0.513 75 V N 2.167 122.078 119.914 -0.006 0.000 2.540 75 V HA -0.052 4.066 4.120 -0.003 0.000 0.297 75 V C 0.540 176.636 176.094 0.003 0.000 1.024 75 V CA -0.051 62.250 62.300 0.001 0.000 1.105 75 V CB 0.820 32.643 31.823 -0.001 0.000 0.938 75 V HN 0.106 nan 8.190 nan 0.000 0.482 76 E N 4.929 125.135 120.200 0.009 0.000 2.029 76 E HA 0.128 4.476 4.350 -0.003 0.000 0.276 76 E C 1.104 177.710 176.600 0.010 0.000 1.163 76 E CA 0.253 56.657 56.400 0.008 0.000 0.909 76 E CB 0.307 30.013 29.700 0.010 0.000 1.046 76 E HN 0.472 nan 8.360 nan 0.000 0.406 77 R N 3.238 123.742 120.500 0.006 0.000 2.115 77 R HA 0.067 4.405 4.340 -0.003 0.000 0.226 77 R C 1.428 177.732 176.300 0.006 0.000 1.100 77 R CA 0.646 56.749 56.100 0.006 0.000 0.980 77 R CB -0.402 29.899 30.300 0.001 0.000 0.875 77 R HN 0.801 nan 8.270 nan 0.000 0.445 78 G N -0.145 108.657 108.800 0.004 0.000 2.602 78 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.306 78 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.306 78 G C 0.429 175.330 174.900 0.001 0.000 1.301 78 G CA 0.166 45.267 45.100 0.003 0.000 0.974 78 G HN 0.491 nan 8.290 nan 0.000 0.547 79 G N -0.620 108.181 108.800 0.001 0.000 3.993 79 G HA2 0.451 4.410 3.960 -0.003 0.000 0.294 79 G HA3 0.451 4.410 3.960 -0.003 0.000 0.294 79 G C -0.315 174.584 174.900 -0.001 0.000 1.043 79 G CA 1.099 46.199 45.100 -0.001 0.000 0.839 79 G HN 0.723 nan 8.290 nan 0.000 0.516 80 D N 0.614 121.015 120.400 0.002 0.000 2.420 80 D HA 0.329 4.967 4.640 -0.003 0.000 0.255 80 D C -1.691 174.613 176.300 0.008 0.000 1.185 80 D CA -1.840 52.160 54.000 0.001 0.000 0.904 80 D CB 2.484 43.282 40.800 -0.002 0.000 1.102 80 D HN -0.055 nan 8.370 nan 0.000 0.534 81 P HA -0.063 nan 4.420 nan 0.000 0.216 81 P C 1.213 178.527 177.300 0.022 0.000 1.153 81 P CA 1.125 64.231 63.100 0.010 0.000 0.848 81 P CB 0.292 31.994 31.700 0.004 0.000 0.787 82 A N 0.109 122.940 122.820 0.018 0.000 1.883 82 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 82 A C 2.312 179.933 177.584 0.062 0.000 1.186 82 A CA 1.588 53.644 52.037 0.031 0.000 0.624 82 A CB -0.988 18.016 19.000 0.007 0.000 0.822 82 A HN -0.011 nan 8.150 nan 0.000 0.444 83 R N -0.525 119.998 120.500 0.038 0.000 2.075 83 R HA -0.055 4.283 4.340 -0.003 0.000 0.232 83 R C 2.465 178.830 176.300 0.108 0.000 1.126 83 R CA 1.410 57.544 56.100 0.057 0.000 0.963 83 R CB -1.154 29.156 30.300 0.016 0.000 0.858 83 R HN 0.543 nan 8.270 nan 0.000 0.435 84 A N 1.273 124.133 122.820 0.067 0.000 1.877 84 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 84 A C 2.410 180.030 177.584 0.061 0.000 1.186 84 A CA 1.095 53.165 52.037 0.055 0.000 0.620 84 A CB -0.608 18.408 19.000 0.028 0.000 0.822 84 A HN 0.184 nan 8.150 nan 0.000 0.443 85 L N -2.190 119.072 121.223 0.064 0.000 2.046 85 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 85 L C 2.493 179.400 176.870 0.062 0.000 1.077 85 L CA 1.698 56.567 54.840 0.047 0.000 0.747 85 L CB -0.523 41.563 42.059 0.045 0.000 0.896 85 L HN 0.517 nan 8.230 nan 0.000 0.432 86 F N 0.634 120.572 119.950 -0.019 0.000 2.102 86 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 86 F C 2.465 178.258 175.800 -0.012 0.000 1.105 86 F CA 1.350 59.340 58.000 -0.018 0.000 1.239 86 F CB -0.202 38.788 39.000 -0.017 0.000 0.991 86 F HN -0.006 nan 8.300 nan 0.000 0.474 87 A N 0.690 123.624 122.820 0.189 0.000 1.902 87 A HA 0.114 4.432 4.320 -0.003 0.000 0.217 87 A C 1.747 179.309 177.584 -0.037 0.000 1.181 87 A CA 1.067 53.153 52.037 0.082 0.000 0.623 87 A CB -1.520 17.544 19.000 0.107 0.000 0.818 87 A HN 0.463 nan 8.150 nan 0.000 0.443 91 Q N 1.069 120.801 119.800 -0.113 0.000 2.436 91 Q HA 0.236 4.574 4.340 -0.003 0.000 0.209 91 Q C 1.205 177.176 176.000 -0.049 0.000 0.965 91 Q CA 0.777 56.542 55.803 -0.063 0.000 0.910 91 Q CB -0.093 28.615 28.738 -0.049 0.000 0.980 91 Q HN 0.556 nan 8.270 nan 0.000 0.491 92 L N -0.105 121.081 121.223 -0.062 0.000 2.728 92 L HA 0.278 4.616 4.340 -0.003 0.000 0.238 92 L C 0.179 177.027 176.870 -0.036 0.000 1.143 92 L CA -0.042 54.774 54.840 -0.040 0.000 0.937 92 L CB 0.361 42.394 42.059 -0.044 0.000 1.225 92 L HN -0.025 nan 8.230 nan 0.000 0.507 93 L N 1.432 122.626 121.223 -0.049 0.000 2.334 93 L HA 0.423 4.761 4.340 -0.003 0.000 0.276 93 L C -2.069 174.798 176.870 -0.006 0.000 1.014 93 L CA -1.768 53.051 54.840 -0.034 0.000 0.815 93 L CB 2.039 44.061 42.059 -0.061 0.000 1.268 93 L HN -0.214 nan 8.230 nan 0.000 0.428 94 P HA 0.093 nan 4.420 nan 0.000 0.241 94 P C 0.437 177.761 177.300 0.040 0.000 1.760 94 P CA 0.118 63.237 63.100 0.031 0.000 1.081 94 P CB -0.002 31.718 31.700 0.032 0.000 1.975 95 L N 0.562 121.804 121.223 0.032 0.000 2.567 95 L HA 0.105 4.444 4.340 -0.003 0.000 0.225 95 L C 0.620 177.517 176.870 0.044 0.000 1.119 95 L CA 0.534 55.398 54.840 0.041 0.000 0.871 95 L CB -0.282 41.792 42.059 0.025 0.000 1.036 95 L HN 0.275 nan 8.230 nan 0.000 0.459 96 D N -3.273 117.152 120.400 0.041 0.000 2.677 96 D HA 0.031 4.669 4.640 -0.003 0.000 0.298 96 D C 0.485 176.813 176.300 0.047 0.000 1.250 96 D CA -0.737 53.288 54.000 0.042 0.000 0.888 96 D CB 0.745 41.567 40.800 0.038 0.000 1.397 96 D HN -0.122 nan 8.370 nan 0.000 0.461 97 E N -0.280 119.948 120.200 0.046 0.000 2.058 97 E HA -0.232 4.117 4.350 -0.003 0.000 0.194 97 E C 1.883 178.527 176.600 0.073 0.000 0.997 97 E CA 1.589 58.021 56.400 0.053 0.000 0.801 97 E CB -0.258 29.471 29.700 0.048 0.000 0.746 97 E HN 0.484 nan 8.360 nan 0.000 0.450 98 A N 1.180 124.043 122.820 0.071 0.000 1.883 98 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 98 A C 2.186 179.838 177.584 0.113 0.000 1.186 98 A CA 1.674 53.766 52.037 0.092 0.000 0.624 98 A CB -0.498 18.534 19.000 0.054 0.000 0.822 98 A HN 0.193 nan 8.150 nan 0.000 0.444 99 R N -0.754 119.792 120.500 0.078 0.000 2.148 99 R HA -0.049 4.290 4.340 -0.003 0.000 0.223 99 R C 2.557 178.909 176.300 0.087 0.000 1.088 99 R CA 1.109 57.255 56.100 0.076 0.000 0.985 99 R CB -0.263 30.061 30.300 0.040 0.000 0.880 99 R HN 0.578 nan 8.270 nan 0.000 0.451 100 S N 0.779 116.526 115.700 0.079 0.000 2.355 100 S HA -0.126 4.342 4.470 -0.003 0.000 0.222 100 S C 1.881 176.537 174.600 0.093 0.000 1.031 100 S CA 1.028 59.268 58.200 0.067 0.000 0.993 100 S CB 0.062 63.291 63.200 0.048 0.000 0.859 100 S HN 0.243 nan 8.310 nan 0.000 0.453 101 R N 0.726 121.296 120.500 0.116 0.000 2.083 101 R HA -0.091 4.247 4.340 -0.003 0.000 0.237 101 R C 2.488 178.860 176.300 0.119 0.000 1.137 101 R CA 1.949 58.110 56.100 0.102 0.000 0.951 101 R CB -0.386 30.016 30.300 0.171 0.000 0.851 101 R HN 0.583 nan 8.270 nan 0.000 0.434 102 E N 0.328 120.716 120.200 0.313 0.000 2.077 102 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 102 E C 2.095 178.804 176.600 0.181 0.000 0.989 102 E CA 1.186 57.800 56.400 0.357 0.000 0.800 102 E CB -0.145 29.706 29.700 0.251 0.000 0.746 102 E HN 0.389 nan 8.360 nan 0.000 0.452 103 A N 0.947 123.842 122.820 0.125 0.000 1.908 103 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 103 A C 1.977 179.626 177.584 0.108 0.000 1.181 103 A CA 1.847 53.938 52.037 0.090 0.000 0.627 103 A CB -0.842 18.192 19.000 0.057 0.000 0.818 103 A HN 0.425 nan 8.150 nan 0.000 0.445 104 H N -0.766 118.285 119.070 -0.031 0.000 2.326 104 H HA 0.005 4.560 4.556 -0.002 0.000 0.301 104 H C 0.724 175.997 175.328 -0.090 0.000 1.081 104 H CA 0.987 56.991 56.048 -0.073 0.000 1.334 104 H CB -0.033 29.664 29.762 -0.109 0.000 1.385 104 H HN 0.273 nan 8.280 nan 0.000 0.504 108 A N -0.329 122.488 122.820 -0.005 0.000 1.902 108 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 108 A C 1.847 179.369 177.584 -0.103 0.000 1.181 108 A CA 1.861 53.836 52.037 -0.103 0.000 0.623 108 A CB -0.854 17.980 19.000 -0.276 0.000 0.818 108 A HN 0.645 nan 8.150 nan 0.000 0.443 109 F N 0.110 120.052 119.950 -0.014 0.000 2.171 109 F HA -0.141 4.385 4.527 -0.003 0.000 0.300 109 F C 2.782 178.596 175.800 0.023 0.000 1.090 109 F CA 0.932 58.941 58.000 0.015 0.000 1.293 109 F CB -0.139 38.864 39.000 0.005 0.000 1.013 109 F HN 0.287 nan 8.300 nan 0.000 0.486 110 A N -0.312 122.622 122.820 0.189 0.000 1.908 110 A HA -0.156 4.163 4.320 -0.003 0.000 0.218 110 A C 2.269 179.902 177.584 0.081 0.000 1.181 110 A CA 1.992 54.098 52.037 0.114 0.000 0.627 110 A CB -1.158 17.889 19.000 0.078 0.000 0.818 110 A HN 0.180 nan 8.150 nan 0.000 0.445 111 V N -0.329 119.619 119.914 0.057 0.000 2.379 111 V HA -0.179 3.939 4.120 -0.003 0.000 0.245 111 V C 2.589 178.705 176.094 0.036 0.000 1.044 111 V CA 2.036 64.356 62.300 0.034 0.000 1.036 111 V CB -0.763 31.068 31.823 0.014 0.000 0.664 111 V HN 0.623 nan 8.190 nan 0.000 0.453 112 R N 0.302 120.829 120.500 0.044 0.000 2.120 112 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 112 R C 2.257 178.607 176.300 0.082 0.000 1.123 112 R CA 1.330 57.462 56.100 0.054 0.000 0.975 112 R CB -0.378 29.960 30.300 0.064 0.000 0.866 112 R HN 0.499 nan 8.270 nan 0.000 0.446 113 A N 0.653 123.540 122.820 0.111 0.000 2.024 113 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 113 A C 2.223 179.840 177.584 0.055 0.000 1.164 113 A CA 1.610 53.703 52.037 0.094 0.000 0.643 113 A CB -0.582 18.474 19.000 0.094 0.000 0.806 113 A HN 0.502 nan 8.150 nan 0.000 0.451 114 A N -0.659 122.187 122.820 0.044 0.000 2.125 114 A HA 0.023 4.341 4.320 -0.003 0.000 0.219 114 A C 1.964 179.560 177.584 0.020 0.000 1.156 114 A CA 2.058 54.112 52.037 0.028 0.000 0.671 114 A CB -0.680 18.333 19.000 0.022 0.000 0.794 114 A HN 0.904 nan 8.150 nan 0.000 0.459 115 T N -4.616 109.950 114.554 0.020 0.000 3.170 115 T HA 0.386 4.734 4.350 -0.003 0.000 0.288 115 T C 0.158 174.863 174.700 0.009 0.000 0.992 115 T CA 0.479 62.584 62.100 0.009 0.000 0.909 115 T CB -0.101 68.765 68.868 -0.002 0.000 1.133 115 T HN 0.288 nan 8.240 nan 0.000 0.530 116 S N 1.668 117.383 115.700 0.025 0.000 2.774 116 S HA 0.525 4.993 4.470 -0.003 0.000 0.297 116 S C -2.340 172.281 174.600 0.034 0.000 1.143 116 S CA -1.300 56.916 58.200 0.028 0.000 1.090 116 S CB 1.714 64.944 63.200 0.050 0.000 1.019 116 S HN -0.060 nan 8.310 nan 0.000 0.482 117 P HA -0.129 nan 4.420 nan 0.000 0.218 117 P C 1.726 179.040 177.300 0.024 0.000 1.148 117 P CA 1.298 64.410 63.100 0.019 0.000 0.822 117 P CB 0.068 31.775 31.700 0.011 0.000 0.784 118 S N -0.584 115.134 115.700 0.030 0.000 2.368 118 S HA -0.123 4.346 4.470 -0.003 0.000 0.224 118 S C 1.949 176.571 174.600 0.036 0.000 1.029 118 S CA 1.113 59.333 58.200 0.033 0.000 0.988 118 S CB -1.641 61.585 63.200 0.043 0.000 0.838 118 S HN 0.064 nan 8.310 nan 0.000 0.462 119 L N 1.399 122.659 121.223 0.062 0.000 2.093 119 L HA 0.013 4.351 4.340 -0.003 0.000 0.208 119 L C 3.226 180.126 176.870 0.050 0.000 1.085 119 L CA 1.079 55.963 54.840 0.073 0.000 0.755 119 L CB -0.927 41.237 42.059 0.176 0.000 0.904 119 L HN 0.485 nan 8.230 nan 0.000 0.435 120 A N 0.231 123.079 122.820 0.047 0.000 1.933 120 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 120 A C 2.208 179.803 177.584 0.019 0.000 1.175 120 A CA 1.873 53.931 52.037 0.035 0.000 0.628 120 A CB -0.404 18.614 19.000 0.029 0.000 0.814 120 A HN 0.406 nan 8.150 nan 0.000 0.444 121 E N 0.422 120.629 120.200 0.011 0.000 2.051 121 E HA -0.145 4.204 4.350 -0.003 0.000 0.192 121 E C 1.654 178.250 176.600 -0.007 0.000 0.991 121 E CA 1.608 58.007 56.400 -0.001 0.000 0.799 121 E CB -0.448 29.250 29.700 -0.003 0.000 0.748 121 E HN 0.616 nan 8.360 nan 0.000 0.449 122 I N 0.213 120.776 120.570 -0.012 0.000 2.226 122 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 122 I C 2.688 178.792 176.117 -0.023 0.000 1.100 122 I CA 1.211 62.492 61.300 -0.032 0.000 1.374 122 I CB -0.276 37.682 38.000 -0.070 0.000 1.057 122 I HN 0.071 nan 8.210 nan 0.000 0.413 123 R N 0.160 120.654 120.500 -0.010 0.000 2.081 123 R HA -0.175 4.164 4.340 -0.003 0.000 0.235 123 R C 2.475 178.790 176.300 0.026 0.000 1.131 123 R CA 1.268 57.373 56.100 0.008 0.000 0.960 123 R CB -0.441 29.875 30.300 0.028 0.000 0.856 123 R HN 0.341 nan 8.270 nan 0.000 0.436 124 R N 1.448 121.964 120.500 0.027 0.000 2.080 124 R HA -0.183 4.155 4.340 -0.003 0.000 0.236 124 R C 2.169 178.512 176.300 0.072 0.000 1.137 124 R CA 1.834 57.960 56.100 0.043 0.000 0.943 124 R CB -0.153 30.159 30.300 0.019 0.000 0.846 124 R HN 0.071 nan 8.270 nan 0.000 0.431 125 K N -0.565 119.860 120.400 0.041 0.000 2.057 125 K HA -0.099 4.220 4.320 -0.003 0.000 0.207 125 K C 1.852 178.525 176.600 0.121 0.000 1.049 125 K CA 1.906 58.233 56.287 0.067 0.000 0.931 125 K CB -0.022 32.486 32.500 0.013 0.000 0.714 125 K HN 0.199 nan 8.250 nan 0.000 0.440 126 T N 1.980 116.570 114.554 0.060 0.000 2.652 126 T HA -0.141 4.207 4.350 -0.003 0.000 0.267 126 T C 1.803 176.536 174.700 0.055 0.000 1.039 126 T CA 1.460 63.584 62.100 0.040 0.000 1.153 126 T CB -0.198 68.671 68.868 0.002 0.000 0.863 126 T HN 0.158 nan 8.240 nan 0.000 0.428 127 L N -0.097 121.163 121.223 0.063 0.000 2.042 127 L HA -0.061 4.277 4.340 -0.003 0.000 0.210 127 L C 2.315 179.229 176.870 0.074 0.000 1.076 127 L CA 1.419 56.292 54.840 0.055 0.000 0.749 127 L CB -0.637 41.454 42.059 0.054 0.000 0.893 127 L HN 0.207 nan 8.230 nan 0.000 0.432 128 F N 0.892 120.836 119.950 -0.011 0.000 2.095 128 F HA -0.260 4.266 4.527 -0.003 0.000 0.298 128 F C 2.483 178.276 175.800 -0.011 0.000 1.104 128 F CA 2.163 60.157 58.000 -0.010 0.000 1.232 128 F CB -0.445 38.550 39.000 -0.009 0.000 0.987 128 F HN -0.077 nan 8.300 nan 0.000 0.475 129 T N 1.384 115.990 114.554 0.087 0.000 2.708 129 T HA -0.174 4.174 4.350 -0.003 0.000 0.266 129 T C 2.081 176.714 174.700 -0.112 0.000 1.037 129 T CA 2.078 64.172 62.100 -0.010 0.000 1.146 129 T CB -0.434 68.481 68.868 0.078 0.000 0.865 129 T HN 0.276 nan 8.240 nan 0.000 0.435 130 I N 0.306 120.833 120.570 -0.071 0.000 2.286 130 I HA -0.101 4.067 4.170 -0.003 0.000 0.245 130 I C 2.788 178.838 176.117 -0.111 0.000 1.104 130 I CA 1.139 62.395 61.300 -0.074 0.000 1.397 130 I CB -0.286 37.688 38.000 -0.044 0.000 1.072 130 I HN 0.078 nan 8.210 nan 0.000 0.417 131 R N 0.158 120.577 120.500 -0.135 0.000 2.091 131 R HA -0.148 4.190 4.340 -0.003 0.000 0.238 131 R C 2.335 178.505 176.300 -0.217 0.000 1.136 131 R CA 2.016 58.025 56.100 -0.152 0.000 0.959 131 R CB -0.592 29.625 30.300 -0.138 0.000 0.856 131 R HN 0.338 nan 8.270 nan 0.000 0.437 132 T N -0.321 114.016 114.554 -0.361 0.000 2.684 132 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 132 T C 1.842 176.427 174.700 -0.192 0.000 1.036 132 T CA 1.554 63.435 62.100 -0.364 0.000 1.148 132 T CB -0.539 67.988 68.868 -0.569 0.000 0.863 132 T HN 0.554 nan 8.240 nan 0.000 0.436 133 G N 1.175 109.886 108.800 -0.149 0.000 2.421 133 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.216 133 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.216 133 G C 1.516 176.371 174.900 -0.075 0.000 1.171 133 G CA 0.497 45.543 45.100 -0.090 0.000 0.775 133 G HN 0.440 nan 8.290 nan 0.000 0.543 134 L N 0.703 121.879 121.223 -0.079 0.000 2.046 134 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 134 L C 3.204 180.039 176.870 -0.057 0.000 1.077 134 L CA 1.161 55.966 54.840 -0.059 0.000 0.747 134 L CB -0.398 41.627 42.059 -0.057 0.000 0.896 134 L HN 0.166 nan 8.230 nan 0.000 0.432 135 S N -0.037 115.618 115.700 -0.076 0.000 2.370 135 S HA -0.203 4.265 4.470 -0.003 0.000 0.226 135 S C 2.203 176.771 174.600 -0.053 0.000 1.033 135 S CA 1.260 59.420 58.200 -0.066 0.000 1.011 135 S CB -0.318 62.829 63.200 -0.088 0.000 0.852 135 S HN 0.509 nan 8.310 nan 0.000 0.457 136 A N 1.127 123.912 122.820 -0.059 0.000 1.877 136 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 136 A C 2.352 179.917 177.584 -0.031 0.000 1.186 136 A CA 1.584 53.596 52.037 -0.043 0.000 0.620 136 A CB -0.971 18.002 19.000 -0.045 0.000 0.822 136 A HN 0.338 nan 8.150 nan 0.000 0.443 137 V N 0.217 120.113 119.914 -0.031 0.000 2.287 137 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 137 V C 2.591 178.674 176.094 -0.018 0.000 1.053 137 V CA 2.115 64.402 62.300 -0.021 0.000 1.027 137 V CB -0.765 31.047 31.823 -0.019 0.000 0.646 137 V HN 0.570 nan 8.190 nan 0.000 0.447 138 L N -0.893 120.318 121.223 -0.021 0.000 2.072 138 L HA -0.126 4.212 4.340 -0.003 0.000 0.205 138 L C 2.369 179.230 176.870 -0.016 0.000 1.079 138 L CA 1.514 56.344 54.840 -0.017 0.000 0.752 138 L CB -0.507 41.541 42.059 -0.019 0.000 0.906 138 L HN 0.261 nan 8.230 nan 0.000 0.436 139 I N 0.268 120.826 120.570 -0.019 0.000 2.264 139 I HA -0.214 3.954 4.170 -0.003 0.000 0.248 139 I C 2.517 178.627 176.117 -0.012 0.000 1.111 139 I CA 1.427 62.718 61.300 -0.015 0.000 1.382 139 I CB -0.743 37.246 38.000 -0.018 0.000 1.060 139 I HN 0.275 nan 8.210 nan 0.000 0.418 140 G N 1.351 110.143 108.800 -0.013 0.000 2.535 140 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.218 140 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.218 140 G C 1.370 176.265 174.900 -0.008 0.000 1.122 140 G CA 0.672 45.765 45.100 -0.010 0.000 0.769 140 G HN 0.653 nan 8.290 nan 0.000 0.549 141 I N -4.084 116.481 120.570 -0.008 0.000 3.947 141 I HA 0.508 4.676 4.170 -0.003 0.000 0.327 141 I C 1.089 177.202 176.117 -0.006 0.000 1.519 141 I CA 0.002 61.298 61.300 -0.006 0.000 1.122 141 I CB 0.202 38.199 38.000 -0.006 0.000 1.146 141 I HN 0.064 nan 8.210 nan 0.000 0.442 142 G N 2.119 110.915 108.800 -0.007 0.000 2.246 142 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.273 142 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.273 142 G C 0.111 175.007 174.900 -0.006 0.000 1.055 142 G CA 0.488 45.584 45.100 -0.006 0.000 0.851 142 G HN 0.483 nan 8.290 nan 0.000 0.500 143 T N 1.882 116.432 114.554 -0.007 0.000 2.888 143 T HA 0.409 4.757 4.350 -0.003 0.000 0.301 143 T C -1.635 173.061 174.700 -0.007 0.000 1.001 143 T CA -0.240 61.856 62.100 -0.007 0.000 1.147 143 T CB 1.214 70.077 68.868 -0.009 0.000 0.931 143 T HN 0.181 nan 8.240 nan 0.000 0.541 144 P HA 0.097 nan 4.420 nan 0.000 0.268 144 P C 0.225 177.522 177.300 -0.005 0.000 1.205 144 P CA -0.035 63.062 63.100 -0.004 0.000 0.771 144 P CB 0.304 32.002 31.700 -0.003 0.000 0.858 145 E N 0.878 121.075 120.200 -0.004 0.000 2.269 145 E HA -0.304 4.045 4.350 -0.003 0.000 0.223 145 E C 1.131 177.726 176.600 -0.008 0.000 1.244 145 E CA 0.781 57.178 56.400 -0.005 0.000 0.713 145 E CB -1.413 28.286 29.700 -0.003 0.000 1.178 145 E HN 0.595 nan 8.360 nan 0.000 0.370 146 A N 0.472 123.286 122.820 -0.010 0.000 1.873 146 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 146 A C 2.094 179.666 177.584 -0.020 0.000 1.193 146 A CA 1.984 54.012 52.037 -0.015 0.000 0.629 146 A CB -0.277 18.713 19.000 -0.017 0.000 0.826 146 A HN 0.424 nan 8.150 nan 0.000 0.447 147 E N -1.133 119.055 120.200 -0.020 0.000 2.077 147 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 147 E C 2.042 178.630 176.600 -0.020 0.000 0.989 147 E CA 1.687 58.072 56.400 -0.025 0.000 0.800 147 E CB -0.123 29.566 29.700 -0.018 0.000 0.746 147 E HN 0.602 nan 8.360 nan 0.000 0.452 148 T N 0.337 114.884 114.554 -0.012 0.000 2.777 148 T HA -0.091 4.257 4.350 -0.003 0.000 0.266 148 T C 1.781 176.474 174.700 -0.010 0.000 1.040 148 T CA 1.088 63.184 62.100 -0.008 0.000 1.141 148 T CB -0.149 68.718 68.868 -0.003 0.000 0.868 148 T HN 0.163 nan 8.240 nan 0.000 0.444 149 R N 0.981 121.474 120.500 -0.012 0.000 2.092 149 R HA 0.075 4.414 4.340 -0.003 0.000 0.231 149 R C 2.838 179.127 176.300 -0.018 0.000 1.119 149 R CA 1.114 57.207 56.100 -0.012 0.000 0.970 149 R CB -0.469 29.825 30.300 -0.011 0.000 0.864 149 R HN 0.357 nan 8.270 nan 0.000 0.440 150 A N 1.608 124.414 122.820 -0.024 0.000 1.883 150 A HA -0.171 4.148 4.320 -0.003 0.000 0.217 150 A C 2.430 179.995 177.584 -0.032 0.000 1.186 150 A CA 1.834 53.851 52.037 -0.033 0.000 0.624 150 A CB -0.765 18.206 19.000 -0.048 0.000 0.822 150 A HN 0.390 nan 8.150 nan 0.000 0.444 151 A N -0.475 122.329 122.820 -0.027 0.000 1.908 151 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 151 A C 2.205 179.781 177.584 -0.013 0.000 1.181 151 A CA 1.655 53.681 52.037 -0.018 0.000 0.627 151 A CB -0.611 18.383 19.000 -0.009 0.000 0.818 151 A HN 0.495 nan 8.150 nan 0.000 0.445 152 L N -1.348 119.868 121.223 -0.012 0.000 2.056 152 L HA -0.141 4.198 4.340 -0.003 0.000 0.207 152 L C 2.536 179.399 176.870 -0.012 0.000 1.078 152 L CA 0.994 55.829 54.840 -0.008 0.000 0.749 152 L CB -0.449 41.607 42.059 -0.006 0.000 0.901 152 L HN 0.457 nan 8.230 nan 0.000 0.433 153 L N -0.277 120.936 121.223 -0.017 0.000 2.017 153 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 153 L C 2.305 179.160 176.870 -0.026 0.000 1.073 153 L CA 1.681 56.508 54.840 -0.021 0.000 0.745 153 L CB -0.603 41.442 42.059 -0.023 0.000 0.894 153 L HN 0.115 nan 8.230 nan 0.000 0.432 154 L N -0.177 121.031 121.223 -0.026 0.000 2.017 154 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 154 L C 2.534 179.393 176.870 -0.019 0.000 1.073 154 L CA 2.111 56.936 54.840 -0.026 0.000 0.745 154 L CB -1.290 40.754 42.059 -0.025 0.000 0.894 154 L HN 0.310 nan 8.230 nan 0.000 0.432 155 A N -1.791 121.021 122.820 -0.013 0.000 1.902 155 A HA -0.219 4.100 4.320 -0.003 0.000 0.217 155 A C 2.273 179.850 177.584 -0.010 0.000 1.181 155 A CA 2.295 54.328 52.037 -0.008 0.000 0.623 155 A CB -1.212 17.787 19.000 -0.003 0.000 0.818 155 A HN 0.493 nan 8.150 nan 0.000 0.443 156 T N -0.337 114.210 114.554 -0.012 0.000 2.665 156 T HA -0.155 4.193 4.350 -0.003 0.000 0.268 156 T C 1.878 176.567 174.700 -0.019 0.000 1.035 156 T CA 1.740 63.834 62.100 -0.011 0.000 1.151 156 T CB -0.459 68.401 68.868 -0.013 0.000 0.862 156 T HN 0.160 nan 8.240 nan 0.000 0.438 157 V N 1.798 121.695 119.914 -0.028 0.000 2.295 157 V HA -0.165 3.954 4.120 -0.003 0.000 0.246 157 V C 2.354 178.428 176.094 -0.032 0.000 1.049 157 V CA 1.840 64.117 62.300 -0.038 0.000 1.024 157 V CB -0.532 31.261 31.823 -0.049 0.000 0.648 157 V HN 0.429 nan 8.190 nan 0.000 0.447 158 D N 0.436 120.822 120.400 -0.024 0.000 2.144 158 D HA -0.097 4.541 4.640 -0.003 0.000 0.200 158 D C 2.168 178.451 176.300 -0.029 0.000 0.978 158 D CA 1.577 55.566 54.000 -0.018 0.000 0.833 158 D CB -0.573 40.223 40.800 -0.007 0.000 0.961 158 D HN 0.473 nan 8.370 nan 0.000 0.470 159 G N 0.628 109.410 108.800 -0.031 0.000 2.402 159 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.216 159 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.216 159 G C 1.795 176.641 174.900 -0.090 0.000 1.162 159 G CA 0.154 45.227 45.100 -0.045 0.000 0.777 159 G HN 0.236 nan 8.290 nan 0.000 0.539 160 L N 0.649 121.827 121.223 -0.074 0.000 2.046 160 L HA -0.066 4.273 4.340 -0.003 0.000 0.208 160 L C 3.405 180.180 176.870 -0.159 0.000 1.077 160 L CA 1.012 55.785 54.840 -0.112 0.000 0.747 160 L CB -0.334 41.721 42.059 -0.008 0.000 0.896 160 L HN 0.315 nan 8.230 nan 0.000 0.432 161 A N -0.128 122.639 122.820 -0.089 0.000 1.877 161 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 161 A C 2.189 179.716 177.584 -0.095 0.000 1.186 161 A CA 1.687 53.684 52.037 -0.067 0.000 0.620 161 A CB -0.695 18.288 19.000 -0.028 0.000 0.822 161 A HN 0.314 nan 8.150 nan 0.000 0.443 162 L N 0.249 121.416 121.223 -0.094 0.000 1.994 162 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 162 L C 1.699 178.475 176.870 -0.156 0.000 1.071 162 L CA 2.639 57.426 54.840 -0.089 0.000 0.745 162 L CB -0.696 41.327 42.059 -0.060 0.000 0.892 162 L HN 0.361 nan 8.230 nan 0.000 0.431 163 D N -0.032 120.213 120.400 -0.259 0.000 2.149 163 D HA -0.183 4.455 4.640 -0.003 0.000 0.198 163 D C 2.149 178.149 176.300 -0.500 0.000 0.990 163 D CA 1.543 55.287 54.000 -0.427 0.000 0.839 163 D CB -0.268 40.117 40.800 -0.691 0.000 0.948 163 D HN 0.536 nan 8.370 nan 0.000 0.460 164 A N 1.139 123.682 122.820 -0.462 0.000 1.929 164 A HA -0.063 4.255 4.320 -0.003 0.000 0.216 164 A C 2.310 179.853 177.584 -0.069 0.000 1.176 164 A CA 0.911 52.829 52.037 -0.199 0.000 0.628 164 A CB -0.745 18.216 19.000 -0.065 0.000 0.816 164 A HN 0.410 nan 8.150 nan 0.000 0.444 165 I N -2.678 117.839 120.570 -0.089 0.000 2.614 165 I HA 0.021 4.189 4.170 -0.003 0.000 0.258 165 I C 1.997 178.051 176.117 -0.105 0.000 1.189 165 I CA 1.321 62.568 61.300 -0.088 0.000 1.462 165 I CB -0.644 37.298 38.000 -0.096 0.000 1.092 165 I HN 0.123 nan 8.210 nan 0.000 0.442 166 G N 0.899 109.647 108.800 -0.086 0.000 2.439 166 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.212 166 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.212 166 G C 0.809 175.698 174.900 -0.019 0.000 1.199 166 G CA 0.457 45.520 45.100 -0.062 0.000 0.807 166 G HN 0.455 nan 8.290 nan 0.000 0.537 167 S N 1.894 117.610 115.700 0.026 0.000 2.497 167 S HA 0.366 4.835 4.470 -0.003 0.000 0.176 167 S C -1.985 172.706 174.600 0.152 0.000 1.445 167 S CA -0.891 57.366 58.200 0.096 0.000 1.092 167 S CB 1.664 64.963 63.200 0.165 0.000 1.216 167 S HN 0.092 nan 8.310 nan 0.000 0.486 168 P HA -0.115 nan 4.420 nan 0.000 0.216 168 P C 1.590 178.937 177.300 0.079 0.000 1.150 168 P CA 0.971 64.122 63.100 0.085 0.000 0.837 168 P CB 0.145 31.866 31.700 0.036 0.000 0.786 169 A N -0.665 122.178 122.820 0.038 0.000 1.908 169 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 169 A C 2.122 179.674 177.584 -0.052 0.000 1.181 169 A CA 1.536 53.572 52.037 -0.002 0.000 0.627 169 A CB -1.654 17.337 19.000 -0.015 0.000 0.818 169 A HN 0.143 nan 8.150 nan 0.000 0.445 170 L N -2.123 119.066 121.223 -0.057 0.000 2.217 170 L HA 0.027 4.365 4.340 -0.003 0.000 0.211 170 L C 0.213 176.769 176.870 -0.524 0.000 1.107 170 L CA 1.312 55.984 54.840 -0.280 0.000 0.783 170 L CB -0.367 41.554 42.059 -0.230 0.000 0.919 170 L HN 0.478 nan 8.230 nan 0.000 0.442 171 Y N 0.364 120.624 120.300 -0.067 0.000 2.553 171 Y HA 0.365 4.914 4.550 -0.001 0.000 0.369 171 Y C -2.057 173.899 175.900 0.093 0.000 0.964 171 Y CA -2.679 55.446 58.100 0.041 0.000 1.156 171 Y CB -0.281 38.234 38.460 0.092 0.000 1.218 171 Y HN 0.088 nan 8.280 nan 0.000 0.630 172 P HA 0.087 nan 4.420 nan 0.000 0.272 172 P C -2.255 175.160 177.300 0.190 0.000 1.240 172 P CA -1.383 61.804 63.100 0.145 0.000 0.791 172 P CB 1.325 33.082 31.700 0.094 0.000 0.978 173 P HA -0.165 nan 4.420 nan 0.000 0.215 173 P C 1.592 178.978 177.300 0.143 0.000 1.153 173 P CA 1.560 64.736 63.100 0.127 0.000 0.853 173 P CB 0.005 31.760 31.700 0.091 0.000 0.788 174 E N -1.981 118.303 120.200 0.139 0.000 2.110 174 E HA -0.219 4.130 4.350 -0.003 0.000 0.193 174 E C 1.907 178.610 176.600 0.172 0.000 0.988 174 E CA 0.920 57.402 56.400 0.137 0.000 0.804 174 E CB -0.715 29.047 29.700 0.104 0.000 0.745 174 E HN 0.216 nan 8.360 nan 0.000 0.458 175 Y N 0.562 120.920 120.300 0.096 0.000 2.145 175 Y HA -0.191 4.358 4.550 -0.002 0.000 0.286 175 Y C 1.760 177.760 175.900 0.167 0.000 1.145 175 Y CA 1.624 59.794 58.100 0.116 0.000 1.148 175 Y CB -0.214 38.274 38.460 0.046 0.000 0.981 175 Y HN 0.011 nan 8.280 nan 0.000 0.507 176 L N -0.037 121.304 121.223 0.197 0.000 2.043 176 L HA -0.270 4.068 4.340 -0.003 0.000 0.212 176 L C 2.352 179.238 176.870 0.026 0.000 1.075 176 L CA 1.966 56.871 54.840 0.109 0.000 0.752 176 L CB -0.595 41.550 42.059 0.143 0.000 0.891 176 L HN 0.305 nan 8.230 nan 0.000 0.432 177 E N -1.120 119.137 120.200 0.095 0.000 2.072 177 E HA -0.264 4.084 4.350 -0.003 0.000 0.191 177 E C 2.040 178.769 176.600 0.216 0.000 0.985 177 E CA 1.269 57.794 56.400 0.209 0.000 0.801 177 E CB -0.165 29.730 29.700 0.324 0.000 0.750 177 E HN 0.501 nan 8.360 nan 0.000 0.452 178 H N 0.882 119.950 119.070 -0.002 0.000 2.290 178 H HA -0.084 4.470 4.556 -0.003 0.000 0.298 178 H C 1.930 177.177 175.328 -0.135 0.000 1.087 178 H CA 2.107 58.105 56.048 -0.084 0.000 1.291 178 H CB -0.302 29.365 29.762 -0.159 0.000 1.369 178 H HN 0.138 nan 8.280 nan 0.000 0.492 179 A N 0.698 123.270 122.820 -0.414 0.000 1.917 179 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 179 A C 2.468 179.940 177.584 -0.186 0.000 1.182 179 A CA 1.835 53.654 52.037 -0.363 0.000 0.633 179 A CB -1.108 17.727 19.000 -0.275 0.000 0.819 179 A HN 0.503 nan 8.150 nan 0.000 0.448 180 L N 0.353 121.525 121.223 -0.084 0.000 2.017 180 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 180 L C 1.973 178.877 176.870 0.056 0.000 1.073 180 L CA 2.893 57.720 54.840 -0.021 0.000 0.745 180 L CB -0.820 41.192 42.059 -0.078 0.000 0.894 180 L HN 0.509 nan 8.230 nan 0.000 0.432 181 D N -0.811 119.662 120.400 0.121 0.000 2.117 181 D HA -0.209 4.430 4.640 -0.003 0.000 0.197 181 D C 2.143 178.413 176.300 -0.050 0.000 0.987 181 D CA 1.436 55.487 54.000 0.085 0.000 0.829 181 D CB -0.009 40.804 40.800 0.022 0.000 0.961 181 D HN 0.322 nan 8.370 nan 0.000 0.460 182 I N 0.432 120.895 120.570 -0.179 0.000 2.226 182 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 182 I C 2.363 178.429 176.117 -0.085 0.000 1.100 182 I CA 1.086 62.285 61.300 -0.170 0.000 1.374 182 I CB -1.371 36.456 38.000 -0.289 0.000 1.057 182 I HN 0.220 nan 8.210 nan 0.000 0.413 183 Q N 1.258 121.016 119.800 -0.071 0.000 2.084 183 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 183 Q C 2.175 178.165 176.000 -0.016 0.000 0.978 183 Q CA 1.748 57.530 55.803 -0.036 0.000 0.844 183 Q CB -0.339 28.381 28.738 -0.031 0.000 0.898 183 Q HN 0.521 nan 8.270 nan 0.000 0.426 184 I N 0.162 120.732 120.570 0.001 0.000 2.226 184 I HA -0.123 4.046 4.170 -0.003 0.000 0.245 184 I C 1.509 177.629 176.117 0.004 0.000 1.100 184 I CA 0.582 61.893 61.300 0.018 0.000 1.374 184 I CB -0.862 37.176 38.000 0.063 0.000 1.057 184 I HN 0.275 nan 8.210 nan 0.000 0.413 188 L N 1.807 123.028 121.223 -0.004 0.000 2.592 188 L HA 0.144 4.482 4.340 -0.003 0.000 0.227 188 L C 0.649 177.516 176.870 -0.004 0.000 1.127 188 L CA 0.299 55.137 54.840 -0.004 0.000 0.884 188 L CB -0.066 41.992 42.059 -0.002 0.000 1.065 188 L HN 0.183 nan 8.230 nan 0.000 0.457 189 Q N 0.790 120.587 119.800 -0.005 0.000 2.255 189 Q HA 0.120 4.458 4.340 -0.003 0.000 0.280 189 Q C 1.199 177.196 176.000 -0.004 0.000 1.068 189 Q CA 1.059 56.859 55.803 -0.004 0.000 0.911 189 Q CB 0.870 29.605 28.738 -0.004 0.000 1.157 189 Q HN 0.448 nan 8.270 nan 0.000 0.380 190 G N 1.781 110.579 108.800 -0.003 0.000 2.199 190 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.254 190 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.254 190 G C 0.399 175.297 174.900 -0.004 0.000 0.982 190 G CA 0.082 45.180 45.100 -0.003 0.000 0.632 190 G HN 0.887 nan 8.290 nan 0.000 0.529 191 A N 0.016 122.834 122.820 -0.004 0.000 2.366 191 A HA 0.537 4.855 4.320 -0.003 0.000 0.249 191 A C 0.434 178.015 177.584 -0.004 0.000 1.084 191 A CA 0.631 52.665 52.037 -0.004 0.000 0.794 191 A CB 0.341 19.338 19.000 -0.005 0.000 1.034 191 A HN 0.360 nan 8.150 nan 0.000 0.491 192 D N 0.656 121.053 120.400 -0.004 0.000 2.608 192 D HA 0.349 4.987 4.640 -0.003 0.000 0.224 192 D C -0.191 176.107 176.300 -0.004 0.000 1.123 192 D CA 0.304 54.301 54.000 -0.004 0.000 1.030 192 D CB -0.601 40.197 40.800 -0.004 0.000 1.093 192 D HN 0.500 nan 8.370 nan 0.000 0.497 193 V N -0.725 119.186 119.914 -0.005 0.000 3.102 193 V HA 0.618 4.736 4.120 -0.003 0.000 0.312 193 V C -0.176 175.914 176.094 -0.006 0.000 1.135 193 V CA -1.030 61.267 62.300 -0.005 0.000 1.022 193 V CB 1.844 33.663 31.823 -0.005 0.000 1.056 193 V HN -0.129 nan 8.190 nan 0.000 0.436 194 V N 3.322 123.231 119.914 -0.007 0.000 2.461 194 V HA 0.434 4.552 4.120 -0.003 0.000 0.275 194 V C -1.338 174.750 176.094 -0.010 0.000 1.047 194 V CA -0.636 61.659 62.300 -0.008 0.000 0.955 194 V CB 0.401 32.218 31.823 -0.009 0.000 0.988 194 V HN 1.056 nan 8.190 nan 0.000 0.471 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 195 P CB 0.000 31.695 31.700 -0.008 0.000 0.726