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 2iic_1_B DATA FIRST_RESID 4 DATA SEQUENCE DAIPEVKAIL EAKNEEELVT FTSRWSAEER KELRTQFQDT TGLEFIAFLK DATA SEQUENCE KCIKNGPYED VMALGWDCNI SARVNVIKKA MKNVNDFRAI HDVVLIATPD DATA SEQUENCE ERLKLAQAYK EKTGNDLLQD FVDQIPLTSA ASYLCHLAIR ENRTPRGSVA DATA SEQUENCE SDAEVLKHNL IDADEPDHEA VVRLIITSTA DEYKEINHRF EVLTGKSVQE DATA SEQUENCE AIETRYADKE NARGLCIAHY YNLAPARAVA YAFHSAVETQ NDDMAYEQAA DATA SEQUENCE RITGLFHDLH KFAWVHYACW GVMRDDILSR FQSKEANKVN FRDACLMFWK DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.371 176.300 0.118 0.000 2.045 4 D CA 0.000 54.043 54.000 0.072 0.000 0.868 4 D CB 0.000 40.831 40.800 0.052 0.000 0.688 5 A N 0.611 123.540 122.820 0.180 0.000 2.460 5 A HA 0.347 4.666 4.320 -0.002 0.000 0.258 5 A C 1.929 179.686 177.584 0.288 0.000 1.300 5 A CA -0.142 52.068 52.037 0.288 0.000 0.913 5 A CB -0.608 18.683 19.000 0.485 0.000 1.031 5 A HN 0.421 nan 8.150 nan 0.000 0.512 6 I N 1.142 121.814 120.570 0.169 0.000 2.226 6 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 6 I C -0.167 176.052 176.117 0.170 0.000 1.100 6 I CA 1.445 62.850 61.300 0.175 0.000 1.374 6 I CB -0.728 37.329 38.000 0.094 0.000 1.057 6 I HN 0.273 nan 8.210 nan 0.000 0.413 7 P HA -0.218 nan 4.420 nan 0.000 0.218 7 P C 1.389 178.732 177.300 0.071 0.000 1.149 7 P CA 1.577 64.711 63.100 0.057 0.000 0.817 7 P CB -0.092 31.627 31.700 0.031 0.000 0.785 8 E N 0.145 120.400 120.200 0.092 0.000 2.012 8 E HA -0.164 4.185 4.350 -0.002 0.000 0.197 8 E C 2.093 178.622 176.600 -0.118 0.000 1.007 8 E CA 1.357 57.785 56.400 0.046 0.000 0.816 8 E CB -0.640 29.161 29.700 0.169 0.000 0.762 8 E HN -0.065 nan 8.360 nan 0.000 0.451 9 V N 1.256 120.969 119.914 -0.336 0.000 2.332 9 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 9 V C 2.466 178.482 176.094 -0.130 0.000 1.055 9 V CA 2.589 64.519 62.300 -0.616 0.000 1.038 9 V CB -0.480 30.896 31.823 -0.745 0.000 0.651 9 V HN 0.289 nan 8.190 nan 0.000 0.450 10 K N 1.014 121.487 120.400 0.120 0.000 2.211 10 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 10 K C 1.793 178.509 176.600 0.194 0.000 1.047 10 K CA 2.127 58.606 56.287 0.320 0.000 0.935 10 K CB -0.677 32.020 32.500 0.328 0.000 0.728 10 K HN 0.552 nan 8.250 nan 0.000 0.452 11 A N -0.037 122.831 122.820 0.079 0.000 2.030 11 A HA 0.152 4.470 4.320 -0.002 0.000 0.215 11 A C 2.094 179.693 177.584 0.026 0.000 1.164 11 A CA 0.647 52.719 52.037 0.057 0.000 0.697 11 A CB -0.298 18.722 19.000 0.033 0.000 0.827 11 A HN 0.294 nan 8.150 nan 0.000 0.457 12 I N -0.575 119.979 120.570 -0.026 0.000 2.252 12 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 12 I C 2.036 178.137 176.117 -0.027 0.000 1.102 12 I CA 0.948 62.220 61.300 -0.047 0.000 1.385 12 I CB -0.224 37.696 38.000 -0.133 0.000 1.064 12 I HN 0.223 nan 8.210 nan 0.000 0.414 13 L N 0.410 121.625 121.223 -0.013 0.000 2.156 13 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 13 L C 2.371 179.201 176.870 -0.067 0.000 1.095 13 L CA 1.643 56.457 54.840 -0.044 0.000 0.770 13 L CB -0.663 41.381 42.059 -0.026 0.000 0.914 13 L HN 0.216 nan 8.230 nan 0.000 0.439 14 E N -0.573 119.642 120.200 0.025 0.000 2.072 14 E HA -0.084 4.264 4.350 -0.002 0.000 0.190 14 E C 2.077 178.663 176.600 -0.022 0.000 0.982 14 E CA 0.977 57.380 56.400 0.006 0.000 0.803 14 E CB -0.239 29.515 29.700 0.090 0.000 0.755 14 E HN 0.443 nan 8.360 nan 0.000 0.453 15 A N 1.172 123.987 122.820 -0.008 0.000 2.239 15 A HA -0.089 4.230 4.320 -0.002 0.000 0.209 15 A C 0.587 178.153 177.584 -0.030 0.000 1.171 15 A CA 0.356 52.385 52.037 -0.014 0.000 0.768 15 A CB -0.450 18.548 19.000 -0.004 0.000 0.790 15 A HN 0.173 nan 8.150 nan 0.000 0.478 16 K N -0.331 120.041 120.400 -0.046 0.000 3.012 16 K HA -0.179 4.140 4.320 -0.002 0.000 0.259 16 K C -0.055 176.516 176.600 -0.047 0.000 0.989 16 K CA 0.731 56.984 56.287 -0.056 0.000 0.728 16 K CB -1.557 30.904 32.500 -0.065 0.000 1.260 16 K HN 0.590 nan 8.250 nan 0.000 0.480 17 N N 1.622 120.307 118.700 -0.025 0.000 3.124 17 N HA 0.008 4.747 4.740 -0.002 0.000 0.284 17 N C 0.428 175.940 175.510 0.004 0.000 1.209 17 N CA 0.221 53.263 53.050 -0.014 0.000 1.149 17 N CB 0.405 38.894 38.487 0.003 0.000 1.434 17 N HN 0.289 nan 8.380 nan 0.000 0.529 18 E N 0.653 120.822 120.200 -0.053 0.000 2.233 18 E HA -0.222 4.127 4.350 -0.002 0.000 0.199 18 E C 0.940 177.580 176.600 0.067 0.000 1.004 18 E CA 1.145 57.500 56.400 -0.076 0.000 0.819 18 E CB 0.314 29.680 29.700 -0.558 0.000 0.738 18 E HN 0.670 nan 8.360 nan 0.000 0.478 19 E N 0.714 120.935 120.200 0.035 0.000 2.107 19 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 19 E C 1.877 178.546 176.600 0.115 0.000 0.982 19 E CA 0.649 57.095 56.400 0.076 0.000 0.809 19 E CB -0.071 29.655 29.700 0.042 0.000 0.756 19 E HN 0.276 nan 8.360 nan 0.000 0.459 20 E N 1.272 121.535 120.200 0.106 0.000 2.028 20 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 20 E C 2.309 179.033 176.600 0.206 0.000 0.988 20 E CA 0.328 56.805 56.400 0.129 0.000 0.799 20 E CB -0.498 29.253 29.700 0.085 0.000 0.755 20 E HN 0.115 nan 8.360 nan 0.000 0.447 21 L N 1.040 122.386 121.223 0.206 0.000 2.064 21 L HA -0.246 4.093 4.340 -0.002 0.000 0.216 21 L C 2.326 179.419 176.870 0.372 0.000 1.077 21 L CA 1.404 56.422 54.840 0.297 0.000 0.766 21 L CB -0.404 41.841 42.059 0.310 0.000 0.890 21 L HN -0.061 nan 8.230 nan 0.000 0.435 22 V N -0.811 119.283 119.914 0.300 0.000 2.229 22 V HA -0.325 3.794 4.120 -0.002 0.000 0.243 22 V C 2.523 178.701 176.094 0.140 0.000 1.042 22 V CA 2.314 64.742 62.300 0.213 0.000 1.000 22 V CB -1.281 30.655 31.823 0.188 0.000 0.637 22 V HN 0.697 nan 8.190 nan 0.000 0.446 23 T N -0.202 114.431 114.554 0.131 0.000 2.665 23 T HA -0.325 4.024 4.350 -0.002 0.000 0.268 23 T C 1.773 176.526 174.700 0.089 0.000 1.035 23 T CA 2.147 64.289 62.100 0.070 0.000 1.151 23 T CB -0.773 68.138 68.868 0.072 0.000 0.862 23 T HN 0.338 nan 8.240 nan 0.000 0.438 24 F N 2.636 122.630 119.950 0.073 0.000 2.065 24 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 24 F C 2.487 178.394 175.800 0.178 0.000 1.112 24 F CA 1.989 60.078 58.000 0.147 0.000 1.212 24 F CB -1.009 38.158 39.000 0.279 0.000 0.975 24 F HN 0.108 nan 8.300 nan 0.000 0.476 25 T N -0.290 114.524 114.554 0.432 0.000 2.929 25 T HA -0.173 4.176 4.350 -0.002 0.000 0.271 25 T C 2.170 176.768 174.700 -0.171 0.000 1.085 25 T CA 1.336 63.637 62.100 0.335 0.000 1.125 25 T CB -0.640 68.456 68.868 0.381 0.000 0.874 25 T HN 0.507 nan 8.240 nan 0.000 0.494 26 S N 1.848 117.408 115.700 -0.232 0.000 2.423 26 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 26 S C 1.991 176.360 174.600 -0.386 0.000 1.014 26 S CA 0.387 58.402 58.200 -0.309 0.000 0.965 26 S CB -0.259 62.809 63.200 -0.221 0.000 0.785 26 S HN 0.528 nan 8.310 nan 0.000 0.495 27 R N 0.606 120.746 120.500 -0.600 0.000 2.064 27 R HA 0.012 4.351 4.340 -0.002 0.000 0.228 27 R C 0.442 176.347 176.300 -0.658 0.000 1.144 27 R CA 0.889 56.515 56.100 -0.791 0.000 0.932 27 R CB -0.746 28.723 30.300 -1.385 0.000 0.833 27 R HN 0.477 nan 8.270 nan 0.000 0.429 28 W N 2.394 123.526 121.300 -0.279 0.000 2.377 28 W HA -0.062 4.597 4.660 -0.001 0.000 0.341 28 W C 1.013 177.370 176.519 -0.269 0.000 1.240 28 W CA -0.538 56.647 57.345 -0.267 0.000 1.311 28 W CB 0.086 29.364 29.460 -0.304 0.000 1.175 28 W HN 0.159 nan 8.180 nan 0.000 0.571 29 S N 1.433 117.161 115.700 0.047 0.000 2.745 29 S HA 0.727 5.196 4.470 -0.002 0.000 0.292 29 S C 0.991 175.544 174.600 -0.078 0.000 1.133 29 S CA -0.444 57.727 58.200 -0.048 0.000 0.998 29 S CB 1.516 64.695 63.200 -0.034 0.000 1.087 29 S HN 0.710 nan 8.310 nan 0.000 0.551 30 A N 1.444 124.206 122.820 -0.098 0.000 1.852 30 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 30 A C 2.078 179.614 177.584 -0.081 0.000 1.215 30 A CA 2.344 54.316 52.037 -0.107 0.000 0.641 30 A CB -1.830 17.106 19.000 -0.108 0.000 0.838 30 A HN 1.060 nan 8.150 nan 0.000 0.450 31 E N -0.171 119.997 120.200 -0.054 0.000 2.110 31 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 31 E C 1.735 178.313 176.600 -0.036 0.000 0.988 31 E CA 1.260 57.637 56.400 -0.038 0.000 0.804 31 E CB -0.499 29.186 29.700 -0.025 0.000 0.745 31 E HN 0.762 nan 8.360 nan 0.000 0.458 32 E N 1.012 121.199 120.200 -0.022 0.000 2.070 32 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 32 E C 2.272 178.820 176.600 -0.087 0.000 1.004 32 E CA 1.299 57.693 56.400 -0.009 0.000 0.805 32 E CB -0.187 29.579 29.700 0.111 0.000 0.744 32 E HN 0.180 nan 8.360 nan 0.000 0.451 33 R N 1.046 121.475 120.500 -0.119 0.000 2.094 33 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 33 R C 2.389 178.653 176.300 -0.059 0.000 1.137 33 R CA 2.022 58.010 56.100 -0.188 0.000 0.943 33 R CB -0.175 29.885 30.300 -0.400 0.000 0.850 33 R HN 0.013 nan 8.270 nan 0.000 0.433 34 K N 0.302 120.675 120.400 -0.045 0.000 2.032 34 K HA -0.260 4.059 4.320 -0.002 0.000 0.209 34 K C 1.977 178.564 176.600 -0.022 0.000 1.048 34 K CA 1.963 58.246 56.287 -0.007 0.000 0.927 34 K CB -0.115 32.383 32.500 -0.005 0.000 0.712 34 K HN -0.006 nan 8.250 nan 0.000 0.441 35 E N 1.085 121.260 120.200 -0.043 0.000 2.021 35 E HA -0.246 4.103 4.350 -0.002 0.000 0.200 35 E C 1.868 178.423 176.600 -0.075 0.000 1.015 35 E CA 1.647 58.017 56.400 -0.049 0.000 0.824 35 E CB -0.766 28.902 29.700 -0.054 0.000 0.762 35 E HN 0.281 nan 8.360 nan 0.000 0.454 36 L N 1.405 122.543 121.223 -0.142 0.000 2.010 36 L HA -0.243 4.096 4.340 -0.002 0.000 0.219 36 L C 2.573 179.340 176.870 -0.171 0.000 1.077 36 L CA 2.629 57.342 54.840 -0.212 0.000 0.773 36 L CB -1.081 40.754 42.059 -0.374 0.000 0.892 36 L HN 0.284 nan 8.230 nan 0.000 0.436 37 R N -1.162 119.235 120.500 -0.173 0.000 2.096 37 R HA -0.200 4.139 4.340 -0.002 0.000 0.240 37 R C 2.164 178.484 176.300 0.034 0.000 1.139 37 R CA 2.438 58.436 56.100 -0.171 0.000 0.952 37 R CB -0.422 29.856 30.300 -0.036 0.000 0.854 37 R HN 0.711 nan 8.270 nan 0.000 0.436 38 T N -1.324 113.249 114.554 0.031 0.000 2.812 38 T HA -0.083 4.266 4.350 -0.002 0.000 0.264 38 T C 1.917 176.646 174.700 0.048 0.000 1.042 38 T CA 0.588 62.720 62.100 0.053 0.000 1.140 38 T CB -0.282 68.603 68.868 0.028 0.000 0.870 38 T HN 0.195 nan 8.240 nan 0.000 0.445 39 Q N 0.244 120.055 119.800 0.019 0.000 2.045 39 Q HA -0.123 4.216 4.340 -0.002 0.000 0.206 39 Q C 2.022 178.039 176.000 0.028 0.000 0.991 39 Q CA 1.820 57.626 55.803 0.005 0.000 0.851 39 Q CB -0.616 28.109 28.738 -0.021 0.000 0.911 39 Q HN 0.668 nan 8.270 nan 0.000 0.418 40 F N 1.606 121.498 119.950 -0.096 0.000 2.091 40 F HA -0.303 4.223 4.527 -0.002 0.000 0.299 40 F C 2.635 178.398 175.800 -0.063 0.000 1.103 40 F CA 2.280 60.230 58.000 -0.083 0.000 1.228 40 F CB -0.268 38.683 39.000 -0.082 0.000 0.984 40 F HN 0.153 nan 8.300 nan 0.000 0.477 41 Q N -0.113 119.805 119.800 0.197 0.000 2.234 41 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 41 Q C 1.514 177.477 176.000 -0.061 0.000 0.980 41 Q CA 2.000 57.850 55.803 0.078 0.000 0.869 41 Q CB -0.181 28.643 28.738 0.142 0.000 0.912 41 Q HN 0.445 nan 8.270 nan 0.000 0.436 42 D N -0.604 119.760 120.400 -0.060 0.000 2.149 42 D HA -0.061 4.578 4.640 -0.002 0.000 0.206 42 D C 1.484 177.708 176.300 -0.126 0.000 0.967 42 D CA 1.582 55.538 54.000 -0.073 0.000 0.848 42 D CB -0.309 40.464 40.800 -0.045 0.000 0.998 42 D HN 0.189 nan 8.370 nan 0.000 0.474 43 T N -0.603 113.851 114.554 -0.167 0.000 3.163 43 T HA -0.038 4.311 4.350 -0.002 0.000 0.260 43 T C 1.663 176.183 174.700 -0.301 0.000 1.156 43 T CA 1.525 63.505 62.100 -0.200 0.000 1.072 43 T CB -0.005 68.754 68.868 -0.181 0.000 0.937 43 T HN 0.323 nan 8.240 nan 0.000 0.528 44 T N -3.024 111.298 114.554 -0.388 0.000 3.098 44 T HA 0.436 4.785 4.350 -0.002 0.000 0.256 44 T C 1.707 176.225 174.700 -0.303 0.000 0.921 44 T CA 0.812 62.640 62.100 -0.453 0.000 0.916 44 T CB 0.132 68.470 68.868 -0.883 0.000 1.246 44 T HN 0.367 nan 8.240 nan 0.000 0.511 45 G N 1.688 110.351 108.800 -0.229 0.000 2.141 45 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.242 45 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.242 45 G C -0.226 174.616 174.900 -0.096 0.000 0.982 45 G CA 0.210 45.234 45.100 -0.126 0.000 0.662 45 G HN 0.727 nan 8.290 nan 0.000 0.527 46 L N 0.602 121.745 121.223 -0.133 0.000 2.333 46 L HA 0.517 4.856 4.340 -0.002 0.000 0.280 46 L C 0.349 177.325 176.870 0.178 0.000 1.004 46 L CA -0.991 53.836 54.840 -0.020 0.000 0.820 46 L CB 1.842 43.772 42.059 -0.215 0.000 1.247 46 L HN 0.046 nan 8.230 nan 0.000 0.416 47 E N 2.576 122.879 120.200 0.173 0.000 2.159 47 E HA -0.060 4.289 4.350 -0.002 0.000 0.272 47 E C 0.706 177.454 176.600 0.246 0.000 1.138 47 E CA 0.054 56.575 56.400 0.202 0.000 0.915 47 E CB 0.475 30.254 29.700 0.131 0.000 1.028 47 E HN 0.516 nan 8.360 nan 0.000 0.423 48 F N 5.728 125.750 119.950 0.119 0.000 2.082 48 F HA -0.370 4.156 4.527 -0.002 0.000 0.298 48 F C 1.572 177.321 175.800 -0.084 0.000 1.091 48 F CA 1.728 59.636 58.000 -0.152 0.000 1.230 48 F CB 0.039 38.824 39.000 -0.359 0.000 0.983 48 F HN 0.520 nan 8.300 nan 0.000 0.485 49 I N 0.688 121.240 120.570 -0.030 0.000 2.113 49 I HA -0.265 3.904 4.170 -0.002 0.000 0.238 49 I C 2.833 178.866 176.117 -0.140 0.000 1.070 49 I CA 1.608 62.839 61.300 -0.116 0.000 1.332 49 I CB -2.240 35.804 38.000 0.073 0.000 1.044 49 I HN 0.249 nan 8.210 nan 0.000 0.402 50 A N 0.182 122.987 122.820 -0.025 0.000 2.024 50 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 50 A C 2.280 179.850 177.584 -0.023 0.000 1.164 50 A CA 1.479 53.509 52.037 -0.011 0.000 0.643 50 A CB -1.098 17.925 19.000 0.039 0.000 0.806 50 A HN 0.412 nan 8.150 nan 0.000 0.451 51 F N -0.338 119.510 119.950 -0.171 0.000 2.234 51 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 51 F C 1.741 177.383 175.800 -0.262 0.000 1.087 51 F CA 1.371 59.272 58.000 -0.167 0.000 1.340 51 F CB -0.131 38.803 39.000 -0.110 0.000 1.031 51 F HN 0.221 nan 8.300 nan 0.000 0.500 52 L N 0.936 121.913 121.223 -0.411 0.000 2.068 52 L HA -0.061 4.278 4.340 -0.002 0.000 0.204 52 L C 1.992 178.689 176.870 -0.288 0.000 1.076 52 L CA 1.722 56.286 54.840 -0.460 0.000 0.753 52 L CB -0.891 40.813 42.059 -0.591 0.000 0.910 52 L HN -0.087 nan 8.230 nan 0.000 0.439 53 K N 0.182 120.459 120.400 -0.205 0.000 2.633 53 K HA -0.159 4.160 4.320 -0.002 0.000 0.193 53 K C 1.062 177.583 176.600 -0.131 0.000 1.033 53 K CA 1.087 57.301 56.287 -0.122 0.000 0.980 53 K CB -0.104 32.352 32.500 -0.074 0.000 0.800 53 K HN 0.458 nan 8.250 nan 0.000 0.493 54 K N -2.294 117.980 120.400 -0.210 0.000 2.521 54 K HA 0.151 4.470 4.320 -0.002 0.000 0.213 54 K C 1.344 177.776 176.600 -0.280 0.000 1.223 54 K CA -0.028 56.137 56.287 -0.204 0.000 1.013 54 K CB -0.017 32.374 32.500 -0.182 0.000 1.017 54 K HN -0.104 nan 8.250 nan 0.000 0.591 55 C N 0.774 119.857 119.300 -0.362 0.000 2.487 55 C HA 0.443 4.902 4.460 -0.002 0.000 0.311 55 C C 0.427 175.299 174.990 -0.197 0.000 1.367 55 C CA -0.381 58.419 59.018 -0.364 0.000 1.865 55 C CB -0.213 27.195 27.740 -0.553 0.000 2.277 55 C HN 0.629 nan 8.230 nan 0.000 0.521 56 I N -0.313 120.175 120.570 -0.137 0.000 2.437 56 I HA 0.588 4.757 4.170 -0.002 0.000 0.298 56 I C 0.780 176.886 176.117 -0.019 0.000 0.984 56 I CA -1.104 60.169 61.300 -0.046 0.000 1.214 56 I CB 0.208 38.248 38.000 0.067 0.000 1.365 56 I HN -0.077 nan 8.210 nan 0.000 0.469 57 K N 4.268 124.654 120.400 -0.023 0.000 2.485 57 K HA -0.314 4.005 4.320 -0.002 0.000 0.213 57 K C -0.097 176.503 176.600 -0.000 0.000 0.682 57 K CA 2.652 58.929 56.287 -0.017 0.000 0.892 57 K CB -0.692 31.798 32.500 -0.017 0.000 0.376 57 K HN 1.053 nan 8.250 nan 0.000 0.994 58 N N -3.191 115.530 118.700 0.035 0.000 7.486 58 N HA 0.365 5.104 4.740 -0.002 0.000 0.083 58 N C -1.090 174.445 175.510 0.041 0.000 0.890 58 N CA 0.312 53.379 53.050 0.029 0.000 1.265 58 N CB 0.103 38.589 38.487 -0.002 0.000 1.233 58 N HN 0.928 nan 8.380 nan 0.000 1.224 59 G N 1.759 110.588 108.800 0.049 0.000 2.315 59 G HA2 0.013 3.972 3.960 -0.002 0.000 0.296 59 G HA3 0.013 3.972 3.960 -0.002 0.000 0.296 59 G C -2.423 172.518 174.900 0.070 0.000 1.289 59 G CA -0.195 44.929 45.100 0.041 0.000 0.996 59 G HN 0.393 nan 8.290 nan 0.000 0.487 60 P HA -0.239 nan 4.420 nan 0.000 0.217 60 P C 1.447 178.865 177.300 0.197 0.000 1.151 60 P CA 2.179 65.284 63.100 0.009 0.000 0.849 60 P CB -0.022 31.589 31.700 -0.149 0.000 0.787 61 Y N 1.601 122.021 120.300 0.200 0.000 2.070 61 Y HA -0.188 4.361 4.550 -0.002 0.000 0.279 61 Y C 2.860 178.861 175.900 0.168 0.000 1.134 61 Y CA 2.230 60.495 58.100 0.274 0.000 1.113 61 Y CB -0.885 37.704 38.460 0.215 0.000 0.981 61 Y HN -0.097 nan 8.280 nan 0.000 0.487 62 E N 0.043 120.420 120.200 0.295 0.000 2.086 62 E HA -0.317 4.032 4.350 -0.002 0.000 0.200 62 E C 1.683 178.290 176.600 0.011 0.000 1.012 62 E CA 2.002 58.479 56.400 0.129 0.000 0.812 62 E CB -0.292 29.475 29.700 0.113 0.000 0.743 62 E HN 0.562 nan 8.360 nan 0.000 0.453 63 D N 0.161 120.578 120.400 0.028 0.000 2.103 63 D HA -0.181 4.458 4.640 -0.002 0.000 0.190 63 D C 1.953 178.221 176.300 -0.054 0.000 0.997 63 D CA 1.439 55.436 54.000 -0.005 0.000 0.833 63 D CB -0.658 40.144 40.800 0.004 0.000 0.961 63 D HN 0.118 nan 8.370 nan 0.000 0.447 64 V N 0.440 120.317 119.914 -0.060 0.000 2.332 64 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 64 V C 2.184 178.061 176.094 -0.361 0.000 1.055 64 V CA 1.472 63.630 62.300 -0.236 0.000 1.038 64 V CB -0.234 31.478 31.823 -0.184 0.000 0.651 64 V HN 0.191 nan 8.190 nan 0.000 0.450 65 M N -0.231 119.256 119.600 -0.188 0.000 2.099 65 M HA -0.047 4.432 4.480 -0.002 0.000 0.262 65 M C 2.294 178.715 176.300 0.201 0.000 1.067 65 M CA 2.147 57.509 55.300 0.104 0.000 1.124 65 M CB -1.479 31.134 32.600 0.022 0.000 1.353 65 M HN 0.460 nan 8.290 nan 0.000 0.410 66 A N -0.601 122.257 122.820 0.064 0.000 2.248 66 A HA 0.012 4.331 4.320 -0.002 0.000 0.210 66 A C 2.138 179.775 177.584 0.088 0.000 1.174 66 A CA 0.816 52.902 52.037 0.081 0.000 0.750 66 A CB -0.503 18.503 19.000 0.011 0.000 0.780 66 A HN 0.454 nan 8.150 nan 0.000 0.478 67 L N -2.463 118.774 121.223 0.024 0.000 2.433 67 L HA 0.135 4.474 4.340 -0.002 0.000 0.200 67 L C 2.548 179.407 176.870 -0.018 0.000 1.059 67 L CA 0.968 55.793 54.840 -0.025 0.000 0.835 67 L CB -0.423 41.569 42.059 -0.112 0.000 1.076 67 L HN 0.445 nan 8.230 nan 0.000 0.481 68 G N -1.364 107.363 108.800 -0.122 0.000 2.511 68 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 68 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 68 G C 0.998 175.998 174.900 0.167 0.000 1.133 68 G CA -0.175 44.912 45.100 -0.023 0.000 0.792 68 G HN 0.352 nan 8.290 nan 0.000 0.539 69 W N 0.733 122.169 121.300 0.227 0.000 3.377 69 W HA 0.376 5.035 4.660 -0.001 0.000 0.277 69 W C 0.440 177.069 176.519 0.183 0.000 1.311 69 W CA -0.387 57.109 57.345 0.251 0.000 1.703 69 W CB 0.410 30.089 29.460 0.365 0.000 1.095 69 W HN 0.056 nan 8.180 nan 0.000 0.715 70 D N -1.692 118.886 120.400 0.297 0.000 2.533 70 D HA 0.166 4.805 4.640 -0.002 0.000 0.247 70 D C -0.732 175.637 176.300 0.115 0.000 1.056 70 D CA -0.906 53.224 54.000 0.218 0.000 1.054 70 D CB 1.195 42.100 40.800 0.176 0.000 1.400 70 D HN -0.214 nan 8.370 nan 0.000 0.533 71 C N 2.736 122.091 119.300 0.092 0.000 2.627 71 C HA 0.185 4.644 4.460 -0.002 0.000 0.404 71 C C 1.930 176.942 174.990 0.036 0.000 1.340 71 C CA -0.303 58.746 59.018 0.052 0.000 1.758 71 C CB -1.495 26.276 27.740 0.051 0.000 2.501 71 C HN 0.628 nan 8.230 nan 0.000 0.588 72 N N 3.488 122.197 118.700 0.016 0.000 2.058 72 N HA -0.196 4.543 4.740 -0.002 0.000 0.200 72 N C 1.586 177.100 175.510 0.008 0.000 1.033 72 N CA 2.265 55.315 53.050 0.000 0.000 0.880 72 N CB -0.041 38.444 38.487 -0.004 0.000 1.069 72 N HN 0.806 nan 8.380 nan 0.000 0.461 73 I N 0.813 121.396 120.570 0.022 0.000 2.226 73 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 73 I C 2.689 178.827 176.117 0.035 0.000 1.100 73 I CA 0.870 62.188 61.300 0.028 0.000 1.374 73 I CB -1.541 36.478 38.000 0.032 0.000 1.057 73 I HN 0.214 nan 8.210 nan 0.000 0.413 74 S N 0.694 116.418 115.700 0.039 0.000 2.374 74 S HA -0.207 4.262 4.470 -0.002 0.000 0.227 74 S C 2.214 176.842 174.600 0.046 0.000 1.037 74 S CA 1.700 59.929 58.200 0.049 0.000 1.024 74 S CB -0.113 63.121 63.200 0.056 0.000 0.861 74 S HN 0.503 nan 8.310 nan 0.000 0.456 75 A N 2.185 125.024 122.820 0.031 0.000 1.841 75 A HA -0.056 4.263 4.320 -0.002 0.000 0.214 75 A C 2.163 179.749 177.584 0.004 0.000 1.195 75 A CA 1.380 53.425 52.037 0.013 0.000 0.611 75 A CB -0.759 18.233 19.000 -0.013 0.000 0.835 75 A HN 0.634 nan 8.150 nan 0.000 0.443 76 R N -0.532 119.963 120.500 -0.007 0.000 2.185 76 R HA -0.144 4.195 4.340 -0.002 0.000 0.247 76 R C 1.897 178.209 176.300 0.020 0.000 1.159 76 R CA 1.489 57.587 56.100 -0.003 0.000 0.988 76 R CB -0.755 29.549 30.300 0.006 0.000 0.871 76 R HN 0.425 nan 8.270 nan 0.000 0.458 77 V N 1.624 121.566 119.914 0.047 0.000 2.407 77 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 77 V C 1.769 177.925 176.094 0.103 0.000 1.041 77 V CA 1.529 63.888 62.300 0.099 0.000 1.040 77 V CB -0.372 31.531 31.823 0.134 0.000 0.671 77 V HN 0.340 nan 8.190 nan 0.000 0.455 78 N N 0.122 118.863 118.700 0.068 0.000 2.331 78 N HA -0.078 4.661 4.740 -0.002 0.000 0.180 78 N C 1.711 177.245 175.510 0.040 0.000 1.019 78 N CA 1.047 54.131 53.050 0.056 0.000 0.881 78 N CB 0.015 38.526 38.487 0.040 0.000 0.972 78 N HN 0.354 nan 8.380 nan 0.000 0.435 79 V N 1.702 121.632 119.914 0.025 0.000 2.379 79 V HA -0.109 4.009 4.120 -0.002 0.000 0.245 79 V C 2.311 178.414 176.094 0.014 0.000 1.044 79 V CA 0.928 63.235 62.300 0.011 0.000 1.036 79 V CB -0.184 31.638 31.823 -0.002 0.000 0.664 79 V HN 0.178 nan 8.190 nan 0.000 0.453 80 I N -0.036 120.547 120.570 0.022 0.000 2.252 80 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 80 I C 2.456 178.604 176.117 0.052 0.000 1.102 80 I CA 1.545 62.854 61.300 0.015 0.000 1.385 80 I CB -1.051 36.927 38.000 -0.036 0.000 1.064 80 I HN 0.348 nan 8.210 nan 0.000 0.414 81 K N 1.096 121.561 120.400 0.108 0.000 2.020 81 K HA -0.260 4.059 4.320 -0.002 0.000 0.212 81 K C 2.198 178.836 176.600 0.063 0.000 1.050 81 K CA 1.878 58.245 56.287 0.134 0.000 0.929 81 K CB -0.063 32.514 32.500 0.127 0.000 0.714 81 K HN 0.151 nan 8.250 nan 0.000 0.443 82 K N -0.036 120.385 120.400 0.035 0.000 2.103 82 K HA -0.055 4.264 4.320 -0.002 0.000 0.204 82 K C 1.831 178.425 176.600 -0.010 0.000 1.052 82 K CA 1.024 57.318 56.287 0.011 0.000 0.945 82 K CB -0.070 32.433 32.500 0.006 0.000 0.722 82 K HN 0.153 nan 8.250 nan 0.000 0.443 83 A N 0.741 123.547 122.820 -0.023 0.000 2.070 83 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 83 A C 1.835 179.358 177.584 -0.101 0.000 1.159 83 A CA 1.383 53.379 52.037 -0.068 0.000 0.656 83 A CB -0.346 18.600 19.000 -0.090 0.000 0.800 83 A HN 0.378 nan 8.150 nan 0.000 0.453 84 M N -1.514 118.050 119.600 -0.060 0.000 2.414 84 M HA 0.063 4.542 4.480 -0.002 0.000 0.251 84 M C 1.418 177.698 176.300 -0.034 0.000 1.116 84 M CA -0.038 55.222 55.300 -0.068 0.000 1.056 84 M CB 0.152 32.736 32.600 -0.027 0.000 1.388 84 M HN 0.108 nan 8.290 nan 0.000 0.487 85 K N 1.540 121.930 120.400 -0.016 0.000 2.037 85 K HA -0.184 4.135 4.320 -0.002 0.000 0.232 85 K C 1.127 177.720 176.600 -0.012 0.000 0.957 85 K CA 1.625 57.908 56.287 -0.007 0.000 1.069 85 K CB -1.105 31.392 32.500 -0.005 0.000 0.686 85 K HN 0.415 nan 8.250 nan 0.000 0.547 86 N N -0.230 118.462 118.700 -0.014 0.000 2.097 86 N HA -0.095 4.644 4.740 -0.002 0.000 0.184 86 N C 0.368 175.870 175.510 -0.014 0.000 1.082 86 N CA 1.116 54.161 53.050 -0.010 0.000 0.909 86 N CB 0.006 38.489 38.487 -0.008 0.000 1.051 86 N HN 0.127 nan 8.380 nan 0.000 0.449 87 V N -0.243 119.663 119.914 -0.013 0.000 3.036 87 V HA 0.346 4.465 4.120 -0.002 0.000 0.308 87 V C -0.333 175.732 176.094 -0.049 0.000 1.070 87 V CA -0.933 61.362 62.300 -0.008 0.000 1.056 87 V CB 1.144 32.976 31.823 0.016 0.000 1.084 87 V HN 0.277 nan 8.190 nan 0.000 0.471 88 N N 1.933 120.582 118.700 -0.085 0.000 2.422 88 N HA 0.156 4.894 4.740 -0.002 0.000 0.264 88 N C -0.439 174.926 175.510 -0.243 0.000 1.063 88 N CA -0.087 52.807 53.050 -0.261 0.000 0.959 88 N CB 0.830 38.978 38.487 -0.564 0.000 1.087 88 N HN 0.828 nan 8.380 nan 0.000 0.483 89 D N 2.887 123.164 120.400 -0.205 0.000 2.489 89 D HA 0.013 4.652 4.640 -0.002 0.000 0.237 89 D C 0.723 176.902 176.300 -0.202 0.000 1.212 89 D CA -0.239 53.688 54.000 -0.121 0.000 1.058 89 D CB -0.341 40.413 40.800 -0.078 0.000 1.098 89 D HN 0.338 nan 8.370 nan 0.000 0.509 90 F N 1.598 121.417 119.950 -0.219 0.000 2.192 90 F HA -0.184 4.342 4.527 -0.002 0.000 0.301 90 F C 2.454 177.955 175.800 -0.499 0.000 1.079 90 F CA 1.007 58.744 58.000 -0.439 0.000 1.303 90 F CB -0.004 38.688 39.000 -0.514 0.000 1.024 90 F HN 0.267 nan 8.300 nan 0.000 0.494 91 R N -0.191 120.271 120.500 -0.064 0.000 2.073 91 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 91 R C 2.482 178.822 176.300 0.066 0.000 1.134 91 R CA 1.361 57.476 56.100 0.025 0.000 0.952 91 R CB -0.805 29.525 30.300 0.050 0.000 0.850 91 R HN 0.300 nan 8.270 nan 0.000 0.433 92 A N 1.009 123.839 122.820 0.017 0.000 1.898 92 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 92 A C 2.141 179.750 177.584 0.042 0.000 1.181 92 A CA 1.113 53.171 52.037 0.034 0.000 0.620 92 A CB -0.417 18.581 19.000 -0.004 0.000 0.819 92 A HN 0.175 nan 8.150 nan 0.000 0.442 93 I N -1.265 119.287 120.570 -0.030 0.000 2.163 93 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 93 I C 2.429 178.640 176.117 0.157 0.000 1.081 93 I CA 1.592 62.889 61.300 -0.005 0.000 1.353 93 I CB -0.859 37.026 38.000 -0.192 0.000 1.054 93 I HN 0.461 nan 8.210 nan 0.000 0.407 94 H N 0.765 119.874 119.070 0.064 0.000 2.289 94 H HA -0.242 4.313 4.556 -0.002 0.000 0.294 94 H C 1.987 177.387 175.328 0.120 0.000 1.095 94 H CA 1.514 57.622 56.048 0.100 0.000 1.256 94 H CB -0.085 29.752 29.762 0.125 0.000 1.359 94 H HN 0.349 nan 8.280 nan 0.000 0.487 95 D N 0.237 120.818 120.400 0.302 0.000 2.126 95 D HA -0.154 4.485 4.640 -0.002 0.000 0.190 95 D C 2.366 178.877 176.300 0.352 0.000 1.001 95 D CA 1.105 55.304 54.000 0.332 0.000 0.841 95 D CB -0.568 40.440 40.800 0.348 0.000 0.949 95 D HN 0.139 nan 8.370 nan 0.000 0.446 96 V N 0.684 120.738 119.914 0.234 0.000 2.343 96 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 96 V C 2.408 178.593 176.094 0.151 0.000 1.051 96 V CA 1.809 64.213 62.300 0.174 0.000 1.036 96 V CB -0.297 31.580 31.823 0.089 0.000 0.654 96 V HN 0.237 nan 8.190 nan 0.000 0.451 97 V N -3.137 116.857 119.914 0.132 0.000 3.660 97 V HA 0.250 4.369 4.120 -0.002 0.000 0.276 97 V C 1.601 177.691 176.094 -0.006 0.000 1.317 97 V CA 0.848 63.195 62.300 0.078 0.000 1.097 97 V CB 0.182 32.085 31.823 0.133 0.000 0.863 97 V HN 0.392 nan 8.190 nan 0.000 0.438 98 L N 0.046 121.256 121.223 -0.022 0.000 2.357 98 L HA 0.401 4.740 4.340 -0.002 0.000 0.211 98 L C 1.206 177.838 176.870 -0.397 0.000 1.075 98 L CA 0.686 55.419 54.840 -0.179 0.000 0.830 98 L CB 0.222 42.208 42.059 -0.122 0.000 0.996 98 L HN 0.216 nan 8.230 nan 0.000 0.467 99 I N 1.071 121.547 120.570 -0.157 0.000 2.261 99 I HA 0.341 4.510 4.170 -0.002 0.000 0.285 99 I C -0.049 176.121 176.117 0.089 0.000 1.113 99 I CA -0.187 61.059 61.300 -0.090 0.000 1.377 99 I CB -0.149 37.765 38.000 -0.144 0.000 1.530 99 I HN 0.019 nan 8.210 nan 0.000 0.607 100 A N 1.948 124.663 122.820 -0.175 0.000 2.594 100 A HA 0.719 5.038 4.320 -0.002 0.000 0.295 100 A C -0.008 177.598 177.584 0.037 0.000 1.071 100 A CA -0.570 51.503 52.037 0.060 0.000 0.685 100 A CB 1.411 20.440 19.000 0.049 0.000 1.285 100 A HN 0.370 nan 8.150 nan 0.000 0.405 101 T N -0.462 114.184 114.554 0.153 0.000 2.899 101 T HA 0.538 4.887 4.350 -0.002 0.000 0.284 101 T C -1.977 172.760 174.700 0.061 0.000 1.004 101 T CA -1.517 60.664 62.100 0.135 0.000 1.043 101 T CB 1.013 69.963 68.868 0.136 0.000 1.013 101 T HN 0.211 nan 8.240 nan 0.000 0.518 102 P HA -0.123 nan 4.420 nan 0.000 0.217 102 P C 0.984 178.298 177.300 0.022 0.000 1.151 102 P CA 1.217 64.331 63.100 0.023 0.000 0.849 102 P CB 0.023 31.738 31.700 0.026 0.000 0.787 103 D N -0.947 119.473 120.400 0.033 0.000 2.149 103 D HA -0.138 4.501 4.640 -0.002 0.000 0.201 103 D C 1.810 178.129 176.300 0.031 0.000 0.972 103 D CA 0.958 54.975 54.000 0.029 0.000 0.835 103 D CB -0.199 40.621 40.800 0.032 0.000 0.966 103 D HN 0.192 nan 8.370 nan 0.000 0.476 104 E N 0.272 120.499 120.200 0.046 0.000 2.051 104 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 104 E C 2.359 178.977 176.600 0.030 0.000 0.991 104 E CA 0.990 57.421 56.400 0.052 0.000 0.799 104 E CB -0.270 29.485 29.700 0.091 0.000 0.748 104 E HN 0.453 nan 8.360 nan 0.000 0.449 105 R N 0.928 121.437 120.500 0.015 0.000 2.096 105 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 105 R C 2.308 178.595 176.300 -0.021 0.000 1.127 105 R CA 0.895 56.987 56.100 -0.012 0.000 0.968 105 R CB -0.514 29.770 30.300 -0.027 0.000 0.861 105 R HN 0.117 nan 8.270 nan 0.000 0.440 106 L N 1.775 122.994 121.223 -0.007 0.000 2.017 106 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 106 L C 2.177 179.047 176.870 -0.000 0.000 1.073 106 L CA 1.904 56.739 54.840 -0.008 0.000 0.745 106 L CB -0.710 41.349 42.059 0.001 0.000 0.894 106 L HN 0.262 nan 8.230 nan 0.000 0.432 107 K N -0.746 119.660 120.400 0.010 0.000 2.152 107 K HA -0.219 4.099 4.320 -0.002 0.000 0.206 107 K C 1.896 178.507 176.600 0.019 0.000 1.048 107 K CA 0.929 57.225 56.287 0.016 0.000 0.933 107 K CB -0.161 32.352 32.500 0.022 0.000 0.721 107 K HN 0.132 nan 8.250 nan 0.000 0.447 108 L N 1.165 122.395 121.223 0.010 0.000 1.988 108 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 108 L C 2.274 179.152 176.870 0.013 0.000 1.071 108 L CA 1.853 56.697 54.840 0.007 0.000 0.744 108 L CB -0.857 41.186 42.059 -0.026 0.000 0.893 108 L HN 0.111 nan 8.230 nan 0.000 0.433 109 A N -1.079 121.725 122.820 -0.026 0.000 1.958 109 A HA -0.331 3.988 4.320 -0.002 0.000 0.221 109 A C 2.260 179.871 177.584 0.045 0.000 1.178 109 A CA 2.159 54.184 52.037 -0.021 0.000 0.642 109 A CB -0.744 18.224 19.000 -0.053 0.000 0.816 109 A HN 0.616 nan 8.150 nan 0.000 0.453 110 Q N -0.496 119.322 119.800 0.030 0.000 2.020 110 Q HA 0.075 4.414 4.340 -0.002 0.000 0.198 110 Q C 2.194 178.222 176.000 0.046 0.000 0.974 110 Q CA 2.190 58.011 55.803 0.030 0.000 0.829 110 Q CB -0.796 27.952 28.738 0.018 0.000 0.894 110 Q HN 0.536 nan 8.270 nan 0.000 0.433 111 A N -0.634 122.221 122.820 0.057 0.000 1.978 111 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 111 A C 2.018 179.661 177.584 0.098 0.000 1.170 111 A CA 1.608 53.683 52.037 0.064 0.000 0.636 111 A CB -0.943 18.095 19.000 0.064 0.000 0.810 111 A HN 0.572 nan 8.150 nan 0.000 0.448 112 Y N 0.446 120.730 120.300 -0.027 0.000 2.130 112 Y HA -0.146 4.403 4.550 -0.001 0.000 0.287 112 Y C 2.325 178.206 175.900 -0.032 0.000 1.124 112 Y CA 2.132 60.213 58.100 -0.033 0.000 1.118 112 Y CB -0.436 37.989 38.460 -0.058 0.000 0.994 112 Y HN 0.312 nan 8.280 nan 0.000 0.497 113 K N 0.644 121.059 120.400 0.024 0.000 2.218 113 K HA -0.243 4.076 4.320 -0.002 0.000 0.205 113 K C 1.342 177.888 176.600 -0.090 0.000 1.046 113 K CA 2.042 58.291 56.287 -0.063 0.000 0.933 113 K CB -0.221 32.279 32.500 -0.001 0.000 0.728 113 K HN 0.716 nan 8.250 nan 0.000 0.454 114 E N -1.227 118.938 120.200 -0.059 0.000 2.498 114 E HA -0.009 4.340 4.350 -0.002 0.000 0.203 114 E C 1.381 177.944 176.600 -0.061 0.000 1.013 114 E CA -0.043 56.327 56.400 -0.050 0.000 0.927 114 E CB 0.518 30.207 29.700 -0.019 0.000 1.012 114 E HN 0.022 nan 8.360 nan 0.000 0.482 115 K N 1.134 121.475 120.400 -0.099 0.000 2.387 115 K HA 0.047 4.365 4.320 -0.002 0.000 0.197 115 K C 1.830 178.340 176.600 -0.150 0.000 1.127 115 K CA 1.532 57.766 56.287 -0.088 0.000 0.950 115 K CB 0.282 32.758 32.500 -0.040 0.000 1.017 115 K HN 0.134 nan 8.250 nan 0.000 0.519 116 T N -4.342 110.038 114.554 -0.290 0.000 2.969 116 T HA 0.358 4.707 4.350 -0.002 0.000 0.250 116 T C 1.482 176.032 174.700 -0.250 0.000 1.021 116 T CA 0.584 62.486 62.100 -0.330 0.000 1.003 116 T CB 0.626 69.106 68.868 -0.646 0.000 1.040 116 T HN 0.266 nan 8.240 nan 0.000 0.492 117 G N 2.676 111.339 108.800 -0.229 0.000 2.399 117 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 117 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 117 G C 0.090 174.909 174.900 -0.135 0.000 1.096 117 G CA -0.081 44.934 45.100 -0.143 0.000 0.650 117 G HN 0.832 nan 8.290 nan 0.000 0.512 118 N N 1.894 120.486 118.700 -0.180 0.000 2.445 118 N HA 0.452 5.191 4.740 -0.002 0.000 0.264 118 N C -0.753 174.720 175.510 -0.061 0.000 1.227 118 N CA 0.067 53.055 53.050 -0.104 0.000 0.963 118 N CB 1.068 39.513 38.487 -0.070 0.000 1.188 118 N HN 0.393 nan 8.380 nan 0.000 0.491 119 D N -0.240 120.169 120.400 0.016 0.000 2.256 119 D HA 0.130 4.769 4.640 -0.002 0.000 0.250 119 D C 1.237 177.616 176.300 0.132 0.000 1.093 119 D CA -0.471 53.564 54.000 0.058 0.000 0.882 119 D CB 0.939 41.742 40.800 0.006 0.000 1.185 119 D HN 0.430 nan 8.370 nan 0.000 0.437 120 L N 3.355 124.671 121.223 0.155 0.000 1.990 120 L HA -0.163 4.176 4.340 -0.002 0.000 0.213 120 L C 2.313 178.923 176.870 -0.434 0.000 1.072 120 L CA 1.028 55.758 54.840 -0.183 0.000 0.755 120 L CB -0.267 41.510 42.059 -0.470 0.000 0.889 120 L HN 0.641 nan 8.230 nan 0.000 0.432 121 L N -0.610 120.398 121.223 -0.359 0.000 2.187 121 L HA -0.284 4.055 4.340 -0.002 0.000 0.213 121 L C 2.540 179.300 176.870 -0.183 0.000 1.100 121 L CA 1.129 55.761 54.840 -0.347 0.000 0.765 121 L CB -0.078 41.860 42.059 -0.202 0.000 0.904 121 L HN 0.403 nan 8.230 nan 0.000 0.437 122 Q N 0.320 120.068 119.800 -0.085 0.000 2.049 122 Q HA -0.214 4.125 4.340 -0.002 0.000 0.198 122 Q C 1.586 177.610 176.000 0.039 0.000 0.971 122 Q CA 2.134 57.930 55.803 -0.011 0.000 0.833 122 Q CB -0.145 28.599 28.738 0.010 0.000 0.896 122 Q HN 0.435 nan 8.270 nan 0.000 0.434 123 D N -0.464 119.983 120.400 0.078 0.000 2.190 123 D HA -0.163 4.476 4.640 -0.002 0.000 0.200 123 D C 1.430 177.873 176.300 0.239 0.000 0.992 123 D CA 1.124 55.221 54.000 0.162 0.000 0.854 123 D CB -0.242 40.711 40.800 0.256 0.000 0.936 123 D HN 0.318 nan 8.370 nan 0.000 0.462 124 F N 0.064 119.948 119.950 -0.110 0.000 2.146 124 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 124 F C 2.332 178.068 175.800 -0.107 0.000 1.096 124 F CA 0.191 58.081 58.000 -0.183 0.000 1.275 124 F CB -0.074 38.660 39.000 -0.443 0.000 1.008 124 F HN -0.109 nan 8.300 nan 0.000 0.480 125 V N -0.016 119.947 119.914 0.081 0.000 2.287 125 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 125 V C 1.653 177.824 176.094 0.128 0.000 1.053 125 V CA 1.967 64.346 62.300 0.131 0.000 1.027 125 V CB -0.619 31.250 31.823 0.076 0.000 0.646 125 V HN 0.236 nan 8.190 nan 0.000 0.447 126 D N -0.037 120.422 120.400 0.098 0.000 2.096 126 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 126 D C 2.373 178.718 176.300 0.075 0.000 0.980 126 D CA 1.306 55.353 54.000 0.078 0.000 0.860 126 D CB -0.513 40.329 40.800 0.070 0.000 1.005 126 D HN 0.356 nan 8.370 nan 0.000 0.449 127 Q N -0.057 119.788 119.800 0.075 0.000 2.170 127 Q HA -0.029 4.309 4.340 -0.002 0.000 0.203 127 Q C 0.790 176.804 176.000 0.023 0.000 0.976 127 Q CA 0.703 56.531 55.803 0.042 0.000 0.858 127 Q CB 0.112 28.868 28.738 0.030 0.000 0.907 127 Q HN 0.423 nan 8.270 nan 0.000 0.433 128 I N 2.624 123.228 120.570 0.057 0.000 2.442 128 I HA 0.221 4.390 4.170 -0.002 0.000 0.279 128 I C -2.313 173.866 176.117 0.104 0.000 1.081 128 I CA -2.080 59.262 61.300 0.070 0.000 1.197 128 I CB 1.156 39.164 38.000 0.013 0.000 1.394 128 I HN -0.235 nan 8.210 nan 0.000 0.488 129 P HA 0.034 nan 4.420 nan 0.000 0.266 129 P C -0.234 176.998 177.300 -0.113 0.000 1.195 129 P CA 0.033 63.132 63.100 -0.002 0.000 0.768 129 P CB 0.571 32.283 31.700 0.020 0.000 0.838 130 L N 3.280 124.368 121.223 -0.225 0.000 2.399 130 L HA 0.096 4.435 4.340 -0.002 0.000 0.257 130 L C 1.361 178.131 176.870 -0.167 0.000 1.236 130 L CA 0.135 54.690 54.840 -0.475 0.000 1.144 130 L CB -0.704 40.905 42.059 -0.751 0.000 1.379 130 L HN 0.547 nan 8.230 nan 0.000 0.414 131 T N -3.508 111.015 114.554 -0.051 0.000 3.053 131 T HA 0.083 4.431 4.350 -0.002 0.000 0.236 131 T C 0.993 175.813 174.700 0.201 0.000 0.996 131 T CA 0.253 62.406 62.100 0.089 0.000 1.185 131 T CB 0.189 69.077 68.868 0.034 0.000 0.892 131 T HN 0.456 nan 8.240 nan 0.000 0.432 132 S N 0.663 116.412 115.700 0.082 0.000 2.767 132 S HA 0.799 5.268 4.470 -0.002 0.000 0.300 132 S C 1.639 176.269 174.600 0.049 0.000 1.123 132 S CA -0.418 57.784 58.200 0.003 0.000 0.992 132 S CB 1.190 64.282 63.200 -0.180 0.000 1.138 132 S HN 0.420 nan 8.310 nan 0.000 0.550 133 A N 0.625 123.300 122.820 -0.241 0.000 1.933 133 A HA 0.154 4.473 4.320 -0.002 0.000 0.218 133 A C 2.313 179.870 177.584 -0.045 0.000 1.175 133 A CA 1.810 53.773 52.037 -0.123 0.000 0.628 133 A CB -1.705 17.100 19.000 -0.325 0.000 0.814 133 A HN 1.290 nan 8.150 nan 0.000 0.444 134 A N 0.253 122.986 122.820 -0.145 0.000 1.908 134 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 134 A C 2.442 180.065 177.584 0.064 0.000 1.181 134 A CA 2.388 54.352 52.037 -0.120 0.000 0.627 134 A CB -0.855 17.744 19.000 -0.669 0.000 0.818 134 A HN 0.754 nan 8.150 nan 0.000 0.445 135 S N -1.778 113.894 115.700 -0.047 0.000 2.425 135 S HA -0.055 4.414 4.470 -0.002 0.000 0.225 135 S C 1.774 176.313 174.600 -0.101 0.000 1.024 135 S CA 0.967 59.218 58.200 0.084 0.000 0.951 135 S CB -0.683 62.463 63.200 -0.091 0.000 0.796 135 S HN 0.583 nan 8.310 nan 0.000 0.498 136 Y N 1.774 122.048 120.300 -0.043 0.000 2.314 136 Y HA 0.149 4.698 4.550 -0.002 0.000 0.293 136 Y C 2.145 178.078 175.900 0.055 0.000 1.129 136 Y CA 0.555 58.639 58.100 -0.027 0.000 1.201 136 Y CB -0.399 38.060 38.460 -0.003 0.000 0.999 136 Y HN 0.173 nan 8.280 nan 0.000 0.541 137 L N -1.612 119.720 121.223 0.182 0.000 2.017 137 L HA -0.302 4.037 4.340 -0.002 0.000 0.208 137 L C 2.388 179.351 176.870 0.155 0.000 1.073 137 L CA 1.129 56.019 54.840 0.084 0.000 0.745 137 L CB -0.608 41.390 42.059 -0.101 0.000 0.894 137 L HN 0.325 nan 8.230 nan 0.000 0.432 138 C N -1.212 118.237 119.300 0.249 0.000 2.413 138 C HA -0.185 4.274 4.460 -0.002 0.000 0.276 138 C C 2.582 177.822 174.990 0.416 0.000 1.248 138 C CA 0.577 59.736 59.018 0.235 0.000 1.742 138 C CB -1.209 26.492 27.740 -0.066 0.000 2.017 138 C HN 0.503 nan 8.230 nan 0.000 0.481 139 H N 0.075 119.250 119.070 0.176 0.000 2.265 139 H HA -0.024 4.531 4.556 -0.002 0.000 0.305 139 H C 2.314 177.741 175.328 0.164 0.000 1.054 139 H CA 1.066 57.249 56.048 0.224 0.000 1.296 139 H CB -0.470 29.353 29.762 0.102 0.000 1.395 139 H HN 0.296 nan 8.280 nan 0.000 0.502 140 L N 0.774 122.169 121.223 0.287 0.000 2.151 140 L HA -0.244 4.095 4.340 -0.002 0.000 0.215 140 L C 2.766 179.702 176.870 0.110 0.000 1.084 140 L CA 0.950 55.896 54.840 0.177 0.000 0.764 140 L CB -0.737 41.417 42.059 0.159 0.000 0.891 140 L HN 0.348 nan 8.230 nan 0.000 0.435 141 A N -0.340 122.548 122.820 0.113 0.000 2.070 141 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 141 A C 1.757 179.363 177.584 0.037 0.000 1.159 141 A CA 1.137 53.205 52.037 0.052 0.000 0.656 141 A CB -0.237 18.798 19.000 0.058 0.000 0.800 141 A HN 0.387 nan 8.150 nan 0.000 0.453 142 I N -2.008 118.597 120.570 0.058 0.000 4.025 142 I HA 0.214 4.383 4.170 -0.002 0.000 0.336 142 I C 1.598 177.709 176.117 -0.010 0.000 1.390 142 I CA 0.391 61.684 61.300 -0.012 0.000 1.099 142 I CB -0.685 37.256 38.000 -0.099 0.000 1.049 142 I HN 0.310 nan 8.210 nan 0.000 0.394 143 R N 0.373 120.890 120.500 0.029 0.000 2.350 143 R HA 0.207 4.546 4.340 -0.002 0.000 0.199 143 R C 0.244 176.563 176.300 0.032 0.000 0.876 143 R CA 0.012 56.130 56.100 0.031 0.000 1.062 143 R CB 0.822 31.159 30.300 0.061 0.000 1.263 143 R HN 0.222 nan 8.270 nan 0.000 0.641 144 E N 2.025 122.249 120.200 0.040 0.000 2.250 144 E HA 0.234 4.582 4.350 -0.002 0.000 0.265 144 E C -0.918 175.694 176.600 0.019 0.000 1.033 144 E CA -0.624 55.796 56.400 0.033 0.000 0.888 144 E CB 1.224 30.948 29.700 0.041 0.000 1.151 144 E HN 0.117 nan 8.360 nan 0.000 0.412 145 N N -0.159 118.552 118.700 0.018 0.000 2.229 145 N HA 0.336 5.075 4.740 -0.002 0.000 0.298 145 N C -1.115 174.405 175.510 0.017 0.000 1.114 145 N CA -0.927 52.131 53.050 0.013 0.000 0.776 145 N CB 1.151 39.647 38.487 0.015 0.000 1.501 145 N HN 0.144 nan 8.380 nan 0.000 0.474 146 R N 0.270 120.779 120.500 0.015 0.000 2.484 146 R HA 0.333 4.672 4.340 -0.002 0.000 0.293 146 R C -0.205 176.111 176.300 0.026 0.000 1.023 146 R CA 0.059 56.171 56.100 0.020 0.000 1.037 146 R CB -0.295 30.018 30.300 0.021 0.000 0.951 146 R HN 0.804 nan 8.270 nan 0.000 0.418 147 T N 0.065 114.637 114.554 0.030 0.000 2.982 147 T HA 0.397 4.746 4.350 -0.002 0.000 0.321 147 T C -2.763 171.957 174.700 0.035 0.000 1.229 147 T CA -2.109 60.008 62.100 0.030 0.000 1.044 147 T CB 2.133 71.017 68.868 0.026 0.000 1.184 147 T HN 0.313 nan 8.240 nan 0.000 0.477 148 P HA 0.271 nan 4.420 nan 0.000 0.268 148 P C -0.081 177.238 177.300 0.032 0.000 1.204 148 P CA -0.334 62.787 63.100 0.034 0.000 0.768 148 P CB 1.211 32.928 31.700 0.028 0.000 0.842 149 R N 1.608 122.130 120.500 0.036 0.000 2.279 149 R HA 0.186 4.525 4.340 -0.002 0.000 0.195 149 R C 1.119 177.435 176.300 0.027 0.000 0.905 149 R CA 0.471 56.591 56.100 0.032 0.000 1.044 149 R CB -0.123 30.201 30.300 0.039 0.000 1.056 149 R HN 0.787 nan 8.270 nan 0.000 0.535 150 G N 2.188 111.003 108.800 0.025 0.000 2.350 150 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.298 150 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.298 150 G C 0.022 174.932 174.900 0.017 0.000 1.037 150 G CA 0.763 45.874 45.100 0.019 0.000 1.074 150 G HN 0.411 nan 8.290 nan 0.000 0.511 151 S N -2.437 113.276 115.700 0.021 0.000 2.646 151 S HA 0.398 4.867 4.470 -0.002 0.000 0.217 151 S C 1.208 175.821 174.600 0.022 0.000 0.836 151 S CA 0.506 58.718 58.200 0.020 0.000 1.094 151 S CB 0.712 63.926 63.200 0.024 0.000 1.557 151 S HN 0.669 nan 8.310 nan 0.000 0.449 152 V N 2.060 121.984 119.914 0.015 0.000 2.220 152 V HA -0.293 3.826 4.120 -0.002 0.000 0.250 152 V C 3.103 179.206 176.094 0.016 0.000 1.056 152 V CA 2.875 65.181 62.300 0.011 0.000 1.016 152 V CB -1.355 30.468 31.823 -0.001 0.000 0.639 152 V HN 0.838 nan 8.190 nan 0.000 0.446 153 A N -1.112 121.715 122.820 0.012 0.000 1.940 153 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 153 A C 2.538 180.135 177.584 0.021 0.000 1.176 153 A CA 2.437 54.482 52.037 0.014 0.000 0.631 153 A CB -0.794 18.210 19.000 0.005 0.000 0.814 153 A HN 0.540 nan 8.150 nan 0.000 0.446 154 S N -0.295 115.418 115.700 0.023 0.000 2.356 154 S HA -0.170 4.299 4.470 -0.002 0.000 0.223 154 S C 1.599 176.226 174.600 0.045 0.000 1.032 154 S CA 1.632 59.849 58.200 0.029 0.000 1.005 154 S CB -0.460 62.756 63.200 0.026 0.000 0.867 154 S HN 0.601 nan 8.310 nan 0.000 0.449 155 D N 1.320 121.749 120.400 0.048 0.000 2.224 155 D HA 0.095 4.734 4.640 -0.002 0.000 0.205 155 D C 2.092 178.445 176.300 0.088 0.000 0.965 155 D CA 1.038 55.077 54.000 0.064 0.000 0.852 155 D CB -0.516 40.320 40.800 0.060 0.000 0.947 155 D HN 0.505 nan 8.370 nan 0.000 0.494 156 A N 1.104 123.972 122.820 0.082 0.000 2.070 156 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 156 A C 1.993 179.654 177.584 0.129 0.000 1.159 156 A CA 1.087 53.203 52.037 0.132 0.000 0.656 156 A CB -0.114 18.942 19.000 0.095 0.000 0.800 156 A HN 0.017 nan 8.150 nan 0.000 0.453 157 E N -0.224 120.025 120.200 0.081 0.000 2.170 157 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 157 E C 2.114 178.793 176.600 0.132 0.000 0.981 157 E CA 1.022 57.462 56.400 0.065 0.000 0.830 157 E CB -0.377 29.346 29.700 0.038 0.000 0.775 157 E HN 0.414 nan 8.360 nan 0.000 0.470 158 V N 1.666 121.658 119.914 0.130 0.000 2.469 158 V HA -0.230 3.889 4.120 -0.002 0.000 0.251 158 V C 2.385 178.565 176.094 0.144 0.000 1.064 158 V CA 1.352 63.728 62.300 0.128 0.000 1.066 158 V CB -0.534 31.341 31.823 0.088 0.000 0.667 158 V HN 0.181 nan 8.190 nan 0.000 0.461 159 L N -0.610 120.739 121.223 0.209 0.000 2.145 159 L HA 0.050 4.389 4.340 -0.002 0.000 0.201 159 L C 1.759 178.858 176.870 0.382 0.000 1.075 159 L CA 0.835 55.855 54.840 0.300 0.000 0.773 159 L CB -0.265 42.012 42.059 0.363 0.000 0.936 159 L HN 0.152 nan 8.230 nan 0.000 0.451 160 K N -0.078 120.478 120.400 0.260 0.000 2.278 160 K HA -0.010 4.309 4.320 -0.002 0.000 0.237 160 K C 0.114 176.784 176.600 0.116 0.000 1.229 160 K CA 0.345 56.630 56.287 -0.004 0.000 1.155 160 K CB -0.159 32.119 32.500 -0.369 0.000 1.590 160 K HN 0.434 nan 8.250 nan 0.000 0.290 161 H N 0.421 119.513 119.070 0.035 0.000 1.795 161 H HA -0.038 4.517 4.556 -0.002 0.000 0.115 161 H C 0.499 175.849 175.328 0.036 0.000 1.175 161 H CA -0.344 55.714 56.048 0.016 0.000 0.421 161 H CB 0.013 29.781 29.762 0.010 0.000 0.315 161 H HN 0.376 nan 8.280 nan 0.000 0.207 162 N N 1.055 119.766 118.700 0.017 0.000 2.463 162 N HA 0.069 4.808 4.740 -0.002 0.000 0.181 162 N C 1.252 176.806 175.510 0.073 0.000 1.078 162 N CA 0.836 53.851 53.050 -0.059 0.000 0.902 162 N CB 0.605 39.059 38.487 -0.054 0.000 0.970 162 N HN 0.448 nan 8.380 nan 0.000 0.451 163 L N -0.768 120.545 121.223 0.151 0.000 2.701 163 L HA 0.306 4.645 4.340 -0.002 0.000 0.238 163 L C 1.461 178.423 176.870 0.153 0.000 1.106 163 L CA 0.178 55.133 54.840 0.191 0.000 0.898 163 L CB 0.571 42.789 42.059 0.264 0.000 1.188 163 L HN -0.009 nan 8.230 nan 0.000 0.508 164 I N -1.184 119.463 120.570 0.128 0.000 3.878 164 I HA 0.025 4.194 4.170 -0.002 0.000 0.273 164 I C 1.381 177.538 176.117 0.067 0.000 1.165 164 I CA 0.244 61.595 61.300 0.084 0.000 1.360 164 I CB 0.433 38.460 38.000 0.045 0.000 1.539 164 I HN 0.046 nan 8.210 nan 0.000 0.447 165 D N 2.143 122.607 120.400 0.106 0.000 2.154 165 D HA 0.070 4.709 4.640 -0.002 0.000 0.211 165 D C 1.189 177.563 176.300 0.125 0.000 0.977 165 D CA 0.586 54.652 54.000 0.111 0.000 0.869 165 D CB -0.439 40.428 40.800 0.113 0.000 1.022 165 D HN 0.174 nan 8.370 nan 0.000 0.461 166 A N 1.793 124.730 122.820 0.195 0.000 2.615 166 A HA -0.107 4.212 4.320 -0.002 0.000 0.230 166 A C 0.975 178.562 177.584 0.004 0.000 1.062 166 A CA 0.421 52.496 52.037 0.064 0.000 0.758 166 A CB 0.235 19.171 19.000 -0.108 0.000 0.995 166 A HN 0.070 nan 8.150 nan 0.000 0.511 167 D N 0.149 120.539 120.400 -0.018 0.000 2.087 167 D HA -0.022 4.617 4.640 -0.002 0.000 0.201 167 D C 0.545 176.804 176.300 -0.069 0.000 0.980 167 D CA 1.472 55.451 54.000 -0.035 0.000 0.849 167 D CB -0.039 40.742 40.800 -0.032 0.000 1.001 167 D HN 0.710 nan 8.370 nan 0.000 0.452 168 E N 1.346 121.490 120.200 -0.094 0.000 2.109 168 E HA 0.291 4.640 4.350 -0.002 0.000 0.278 168 E C -2.653 173.832 176.600 -0.192 0.000 0.954 168 E CA -2.407 53.907 56.400 -0.142 0.000 0.779 168 E CB 1.562 31.176 29.700 -0.144 0.000 1.093 168 E HN -0.189 nan 8.360 nan 0.000 0.401 169 P HA 0.041 nan 4.420 nan 0.000 0.266 169 P C -0.871 176.257 177.300 -0.285 0.000 1.215 169 P CA -0.149 62.872 63.100 -0.131 0.000 0.763 169 P CB 0.428 32.165 31.700 0.061 0.000 0.806 170 D N 3.327 123.588 120.400 -0.233 0.000 2.383 170 D HA -0.102 4.536 4.640 -0.002 0.000 0.275 170 D C 1.054 177.256 176.300 -0.162 0.000 1.344 170 D CA 0.435 54.281 54.000 -0.258 0.000 0.984 170 D CB 0.229 40.919 40.800 -0.182 0.000 1.104 170 D HN 0.375 nan 8.370 nan 0.000 0.524 171 H N 3.250 122.254 119.070 -0.110 0.000 2.270 171 H HA -0.124 4.431 4.556 -0.002 0.000 0.299 171 H C 1.598 176.751 175.328 -0.293 0.000 1.077 171 H CA 1.316 57.294 56.048 -0.116 0.000 1.294 171 H CB -0.183 29.545 29.762 -0.057 0.000 1.371 171 H HN 0.623 nan 8.280 nan 0.000 0.491 172 E N 0.869 120.753 120.200 -0.527 0.000 2.097 172 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 172 E C 2.319 178.785 176.600 -0.223 0.000 1.000 172 E CA 1.038 57.043 56.400 -0.657 0.000 0.804 172 E CB 0.012 29.198 29.700 -0.857 0.000 0.740 172 E HN 0.392 nan 8.360 nan 0.000 0.454 173 A N 0.404 123.124 122.820 -0.167 0.000 1.865 173 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 173 A C 2.405 179.970 177.584 -0.032 0.000 1.191 173 A CA 1.815 53.805 52.037 -0.079 0.000 0.623 173 A CB -0.748 18.204 19.000 -0.081 0.000 0.826 173 A HN 0.231 nan 8.150 nan 0.000 0.444 174 V N -0.551 119.354 119.914 -0.015 0.000 2.453 174 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 174 V C 2.526 178.621 176.094 0.001 0.000 1.048 174 V CA 1.700 64.010 62.300 0.016 0.000 1.049 174 V CB -0.736 31.119 31.823 0.054 0.000 0.672 174 V HN 0.349 nan 8.190 nan 0.000 0.457 175 V N 0.315 120.222 119.914 -0.013 0.000 2.343 175 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 175 V C 2.602 178.699 176.094 0.005 0.000 1.051 175 V CA 2.484 64.777 62.300 -0.012 0.000 1.036 175 V CB -0.756 31.088 31.823 0.034 0.000 0.654 175 V HN 0.523 nan 8.190 nan 0.000 0.451 176 R N -0.099 120.411 120.500 0.016 0.000 2.081 176 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 176 R C 2.344 178.661 176.300 0.029 0.000 1.131 176 R CA 1.744 57.861 56.100 0.028 0.000 0.960 176 R CB -0.400 29.918 30.300 0.029 0.000 0.856 176 R HN 0.500 nan 8.270 nan 0.000 0.436 177 L N 0.530 121.774 121.223 0.036 0.000 2.079 177 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 177 L C 2.020 178.946 176.870 0.092 0.000 1.081 177 L CA 1.419 56.300 54.840 0.069 0.000 0.752 177 L CB -0.063 42.044 42.059 0.080 0.000 0.896 177 L HN 0.321 nan 8.230 nan 0.000 0.433 178 I N -1.319 119.278 120.570 0.046 0.000 2.296 178 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 178 I C 2.283 178.324 176.117 -0.126 0.000 1.087 178 I CA 0.347 61.623 61.300 -0.040 0.000 1.393 178 I CB -0.202 37.753 38.000 -0.074 0.000 1.093 178 I HN 0.107 nan 8.210 nan 0.000 0.421 179 I N 0.531 121.055 120.570 -0.077 0.000 2.069 179 I HA -0.283 3.886 4.170 -0.002 0.000 0.237 179 I C 1.922 178.012 176.117 -0.046 0.000 1.053 179 I CA 1.796 63.052 61.300 -0.073 0.000 1.311 179 I CB -1.270 36.712 38.000 -0.031 0.000 1.030 179 I HN 0.184 nan 8.210 nan 0.000 0.398 180 T N 2.320 116.870 114.554 -0.007 0.000 4.058 180 T HA 0.165 4.514 4.350 -0.002 0.000 0.252 180 T C 0.084 174.799 174.700 0.025 0.000 1.264 180 T CA -0.020 62.087 62.100 0.011 0.000 1.094 180 T CB -0.700 68.183 68.868 0.025 0.000 1.316 180 T HN 0.212 nan 8.240 nan 0.000 0.872 181 S N 1.901 117.609 115.700 0.014 0.000 2.538 181 S HA 0.580 5.049 4.470 -0.002 0.000 0.288 181 S C 0.005 174.633 174.600 0.047 0.000 1.108 181 S CA -0.708 57.527 58.200 0.058 0.000 0.971 181 S CB 1.445 64.717 63.200 0.120 0.000 1.041 181 S HN 0.694 nan 8.310 nan 0.000 0.483 182 T N 2.621 117.219 114.554 0.074 0.000 2.814 182 T HA 0.503 4.851 4.350 -0.002 0.000 0.297 182 T C 1.632 176.386 174.700 0.090 0.000 0.956 182 T CA -0.157 61.981 62.100 0.064 0.000 1.123 182 T CB 1.091 69.992 68.868 0.054 0.000 0.902 182 T HN 0.862 nan 8.240 nan 0.000 0.528 183 A N 3.202 126.059 122.820 0.061 0.000 1.985 183 A HA -0.224 4.095 4.320 -0.002 0.000 0.223 183 A C 2.053 179.690 177.584 0.089 0.000 1.189 183 A CA 2.100 54.176 52.037 0.065 0.000 0.658 183 A CB -0.712 18.303 19.000 0.025 0.000 0.820 183 A HN 0.947 nan 8.150 nan 0.000 0.464 184 D N -1.552 118.886 120.400 0.064 0.000 2.213 184 D HA -0.069 4.570 4.640 -0.002 0.000 0.205 184 D C 1.868 178.198 176.300 0.050 0.000 0.961 184 D CA 1.183 55.211 54.000 0.047 0.000 0.853 184 D CB -0.165 40.651 40.800 0.028 0.000 0.967 184 D HN 0.736 nan 8.370 nan 0.000 0.496 185 E N -0.294 119.947 120.200 0.068 0.000 2.158 185 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 185 E C 1.757 178.394 176.600 0.062 0.000 0.982 185 E CA 0.282 56.716 56.400 0.057 0.000 0.823 185 E CB 0.068 29.807 29.700 0.066 0.000 0.766 185 E HN 0.191 nan 8.360 nan 0.000 0.468 186 Y N 1.364 121.660 120.300 -0.006 0.000 2.293 186 Y HA -0.159 4.390 4.550 -0.002 0.000 0.291 186 Y C 2.150 178.037 175.900 -0.021 0.000 1.137 186 Y CA 1.360 59.449 58.100 -0.019 0.000 1.202 186 Y CB 0.156 38.589 38.460 -0.044 0.000 0.990 186 Y HN -0.137 nan 8.280 nan 0.000 0.537 187 K N 0.520 120.943 120.400 0.038 0.000 2.057 187 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 187 K C 1.670 178.256 176.600 -0.024 0.000 1.049 187 K CA 1.739 58.029 56.287 0.005 0.000 0.931 187 K CB -0.054 32.464 32.500 0.031 0.000 0.714 187 K HN 0.305 nan 8.250 nan 0.000 0.440 188 E N 0.881 121.061 120.200 -0.033 0.000 2.046 188 E HA -0.054 4.294 4.350 -0.002 0.000 0.190 188 E C 2.250 178.826 176.600 -0.040 0.000 0.982 188 E CA 0.682 57.063 56.400 -0.031 0.000 0.800 188 E CB -0.300 29.379 29.700 -0.034 0.000 0.756 188 E HN 0.339 nan 8.360 nan 0.000 0.449 189 I N 2.177 122.678 120.570 -0.116 0.000 2.091 189 I HA -0.353 3.816 4.170 -0.002 0.000 0.239 189 I C 2.514 178.540 176.117 -0.152 0.000 1.061 189 I CA 1.479 62.692 61.300 -0.145 0.000 1.317 189 I CB -0.520 37.324 38.000 -0.260 0.000 1.031 189 I HN 0.179 nan 8.210 nan 0.000 0.401 190 N N 0.503 118.988 118.700 -0.358 0.000 2.061 190 N HA -0.319 4.420 4.740 -0.002 0.000 0.193 190 N C 2.106 177.617 175.510 0.001 0.000 1.030 190 N CA 1.948 54.850 53.050 -0.248 0.000 0.856 190 N CB -0.418 37.858 38.487 -0.352 0.000 1.023 190 N HN 0.455 nan 8.380 nan 0.000 0.424 191 H N 0.902 119.937 119.070 -0.060 0.000 2.387 191 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 191 H C 2.106 177.450 175.328 0.027 0.000 1.090 191 H CA 1.595 57.640 56.048 -0.005 0.000 1.332 191 H CB 0.006 29.758 29.762 -0.017 0.000 1.386 191 H HN 0.184 nan 8.280 nan 0.000 0.516 192 R N -0.201 120.447 120.500 0.247 0.000 2.073 192 R HA -0.139 4.199 4.340 -0.002 0.000 0.234 192 R C 2.406 178.791 176.300 0.142 0.000 1.134 192 R CA 1.626 57.833 56.100 0.177 0.000 0.952 192 R CB -1.122 29.233 30.300 0.092 0.000 0.850 192 R HN 0.288 nan 8.270 nan 0.000 0.433 193 F N 1.775 121.716 119.950 -0.016 0.000 2.126 193 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 193 F C 1.732 177.511 175.800 -0.036 0.000 1.096 193 F CA 1.940 59.922 58.000 -0.030 0.000 1.255 193 F CB -0.194 38.776 39.000 -0.050 0.000 0.997 193 F HN 0.136 nan 8.300 nan 0.000 0.479 194 E N -0.264 120.105 120.200 0.281 0.000 2.118 194 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 194 E C 2.428 179.023 176.600 -0.008 0.000 0.992 194 E CA 1.584 58.062 56.400 0.130 0.000 0.804 194 E CB -0.629 29.069 29.700 -0.004 0.000 0.741 194 E HN 0.350 nan 8.360 nan 0.000 0.458 195 V N 1.726 121.632 119.914 -0.012 0.000 2.237 195 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 195 V C 2.444 178.503 176.094 -0.059 0.000 1.046 195 V CA 1.516 63.807 62.300 -0.015 0.000 1.007 195 V CB -0.486 31.365 31.823 0.048 0.000 0.638 195 V HN 0.193 nan 8.190 nan 0.000 0.445 196 L N 0.238 121.401 121.223 -0.100 0.000 1.956 196 L HA -0.242 4.097 4.340 -0.002 0.000 0.216 196 L C 2.844 179.594 176.870 -0.199 0.000 1.073 196 L CA 2.630 57.377 54.840 -0.156 0.000 0.762 196 L CB -0.960 40.971 42.059 -0.213 0.000 0.889 196 L HN 0.617 nan 8.230 nan 0.000 0.433 197 T N -3.424 110.932 114.554 -0.331 0.000 2.942 197 T HA 0.056 4.405 4.350 -0.002 0.000 0.265 197 T C 1.571 176.191 174.700 -0.133 0.000 1.062 197 T CA 0.943 62.864 62.100 -0.298 0.000 1.139 197 T CB 0.050 68.600 68.868 -0.531 0.000 0.883 197 T HN 0.583 nan 8.240 nan 0.000 0.468 198 G N 1.825 110.573 108.800 -0.088 0.000 2.176 198 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 198 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 198 G C -0.040 174.866 174.900 0.010 0.000 0.979 198 G CA 0.438 45.519 45.100 -0.032 0.000 0.641 198 G HN 0.998 nan 8.290 nan 0.000 0.530 199 K N -0.122 120.307 120.400 0.049 0.000 2.435 199 K HA 0.730 5.049 4.320 -0.002 0.000 0.251 199 K C 0.195 176.923 176.600 0.213 0.000 0.954 199 K CA -0.202 56.149 56.287 0.107 0.000 0.820 199 K CB 1.880 34.443 32.500 0.104 0.000 1.292 199 K HN 0.609 nan 8.250 nan 0.000 0.436 200 S N 0.575 116.359 115.700 0.140 0.000 2.564 200 S HA 0.029 4.498 4.470 -0.002 0.000 0.278 200 S C 1.347 175.943 174.600 -0.007 0.000 1.333 200 S CA -0.770 57.484 58.200 0.090 0.000 1.048 200 S CB 1.116 64.348 63.200 0.053 0.000 0.900 200 S HN 0.449 nan 8.310 nan 0.000 0.505 201 V N 2.775 122.499 119.914 -0.316 0.000 2.317 201 V HA -0.279 3.840 4.120 -0.002 0.000 0.251 201 V C 2.931 178.713 176.094 -0.520 0.000 1.065 201 V CA 2.520 64.368 62.300 -0.752 0.000 1.049 201 V CB -1.284 29.914 31.823 -1.042 0.000 0.651 201 V HN 1.069 nan 8.190 nan 0.000 0.450 202 Q N 0.018 119.539 119.800 -0.465 0.000 2.045 202 Q HA -0.326 4.013 4.340 -0.002 0.000 0.206 202 Q C 2.330 178.307 176.000 -0.040 0.000 0.991 202 Q CA 2.570 58.225 55.803 -0.247 0.000 0.851 202 Q CB -0.250 28.534 28.738 0.078 0.000 0.911 202 Q HN 0.806 nan 8.270 nan 0.000 0.418 203 E N -0.320 119.899 120.200 0.031 0.000 2.038 203 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 203 E C 1.898 178.546 176.600 0.081 0.000 1.000 203 E CA 1.231 57.683 56.400 0.086 0.000 0.803 203 E CB -0.312 29.447 29.700 0.099 0.000 0.750 203 E HN 0.481 nan 8.360 nan 0.000 0.448 204 A N 0.793 123.664 122.820 0.084 0.000 2.032 204 A HA -0.181 4.138 4.320 -0.002 0.000 0.221 204 A C 2.129 179.779 177.584 0.109 0.000 1.165 204 A CA 1.450 53.572 52.037 0.140 0.000 0.645 204 A CB -0.580 18.602 19.000 0.302 0.000 0.807 204 A HN 0.388 nan 8.150 nan 0.000 0.453 205 I N -1.041 119.540 120.570 0.019 0.000 2.206 205 I HA -0.184 3.985 4.170 -0.002 0.000 0.239 205 I C 2.466 178.663 176.117 0.134 0.000 1.078 205 I CA 1.334 62.657 61.300 0.038 0.000 1.367 205 I CB -0.502 37.413 38.000 -0.141 0.000 1.078 205 I HN 0.365 nan 8.210 nan 0.000 0.413 206 E N 0.320 120.579 120.200 0.098 0.000 2.118 206 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 206 E C 2.031 178.710 176.600 0.133 0.000 0.992 206 E CA 1.816 58.296 56.400 0.134 0.000 0.804 206 E CB -0.139 29.650 29.700 0.150 0.000 0.741 206 E HN 0.446 nan 8.360 nan 0.000 0.458 207 T N 0.337 114.963 114.554 0.119 0.000 2.904 207 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 207 T C 1.802 176.558 174.700 0.093 0.000 1.059 207 T CA 1.200 63.358 62.100 0.097 0.000 1.137 207 T CB -0.010 68.911 68.868 0.088 0.000 0.879 207 T HN 0.009 nan 8.240 nan 0.000 0.467 208 R N 0.300 120.881 120.500 0.134 0.000 2.140 208 R HA 0.098 4.436 4.340 -0.002 0.000 0.213 208 R C -0.310 175.988 176.300 -0.002 0.000 1.059 208 R CA 0.732 56.884 56.100 0.086 0.000 1.000 208 R CB -0.312 30.081 30.300 0.155 0.000 0.910 208 R HN 0.363 nan 8.270 nan 0.000 0.455 209 Y N 0.231 120.544 120.300 0.022 0.000 2.504 209 Y HA 0.406 4.955 4.550 -0.002 0.000 0.339 209 Y C 1.008 176.913 175.900 0.008 0.000 0.974 209 Y CA -0.354 57.751 58.100 0.008 0.000 1.232 209 Y CB 1.592 40.044 38.460 -0.014 0.000 1.108 209 Y HN 0.159 nan 8.280 nan 0.000 0.509 210 A N 1.821 124.679 122.820 0.063 0.000 1.902 210 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 210 A C 1.118 178.739 177.584 0.061 0.000 1.181 210 A CA 1.073 53.140 52.037 0.049 0.000 0.623 210 A CB -0.304 18.702 19.000 0.010 0.000 0.818 210 A HN 0.725 nan 8.150 nan 0.000 0.443 211 D N -0.070 120.368 120.400 0.064 0.000 2.434 211 D HA 0.000 4.639 4.640 -0.002 0.000 0.252 211 D C 0.514 176.852 176.300 0.063 0.000 1.185 211 D CA -0.008 54.019 54.000 0.045 0.000 0.886 211 D CB 0.673 41.483 40.800 0.018 0.000 1.148 211 D HN 0.091 nan 8.370 nan 0.000 0.483 212 K N 3.927 124.353 120.400 0.043 0.000 2.057 212 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 212 K C 1.735 178.369 176.600 0.057 0.000 1.049 212 K CA 1.090 57.409 56.287 0.052 0.000 0.931 212 K CB -0.160 32.359 32.500 0.032 0.000 0.714 212 K HN 0.607 nan 8.250 nan 0.000 0.440 213 E N 0.833 121.050 120.200 0.028 0.000 2.118 213 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 213 E C 1.883 178.513 176.600 0.049 0.000 0.992 213 E CA 0.791 57.208 56.400 0.028 0.000 0.804 213 E CB -0.029 29.650 29.700 -0.035 0.000 0.741 213 E HN 0.359 nan 8.360 nan 0.000 0.458 214 N N 0.042 118.741 118.700 -0.003 0.000 2.216 214 N HA -0.086 4.653 4.740 -0.002 0.000 0.183 214 N C 1.809 177.259 175.510 -0.099 0.000 1.017 214 N CA 0.822 53.846 53.050 -0.044 0.000 0.861 214 N CB 0.036 38.518 38.487 -0.007 0.000 0.986 214 N HN 0.063 nan 8.380 nan 0.000 0.428 215 A N 1.722 124.548 122.820 0.010 0.000 1.929 215 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 215 A C 2.201 179.809 177.584 0.041 0.000 1.176 215 A CA 0.843 52.883 52.037 0.004 0.000 0.628 215 A CB -0.360 18.711 19.000 0.118 0.000 0.816 215 A HN 0.193 nan 8.150 nan 0.000 0.444 216 R N -0.500 120.085 120.500 0.142 0.000 2.062 216 R HA -0.062 4.277 4.340 -0.002 0.000 0.231 216 R C 2.309 178.729 176.300 0.201 0.000 1.136 216 R CA 1.566 57.835 56.100 0.283 0.000 0.948 216 R CB -0.814 29.647 30.300 0.269 0.000 0.845 216 R HN 0.398 nan 8.270 nan 0.000 0.430 217 G N 1.420 110.345 108.800 0.209 0.000 2.469 217 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.219 217 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.219 217 G C 1.499 176.283 174.900 -0.193 0.000 1.150 217 G CA 0.980 46.090 45.100 0.017 0.000 0.763 217 G HN 0.260 nan 8.290 nan 0.000 0.561 218 L N -0.239 120.864 121.223 -0.201 0.000 2.056 218 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 218 L C 2.993 179.726 176.870 -0.227 0.000 1.078 218 L CA 0.662 55.347 54.840 -0.257 0.000 0.749 218 L CB -0.486 41.346 42.059 -0.378 0.000 0.901 218 L HN 0.255 nan 8.230 nan 0.000 0.433 219 C N -0.191 118.962 119.300 -0.245 0.000 2.435 219 C HA -0.093 4.366 4.460 -0.002 0.000 0.279 219 C C 2.732 177.558 174.990 -0.274 0.000 1.321 219 C CA 0.333 59.114 59.018 -0.395 0.000 1.752 219 C CB -0.561 26.754 27.740 -0.708 0.000 1.959 219 C HN 0.406 nan 8.230 nan 0.000 0.500 220 I N 1.134 121.631 120.570 -0.122 0.000 2.163 220 I HA -0.178 3.991 4.170 -0.002 0.000 0.240 220 I C 2.801 178.936 176.117 0.031 0.000 1.081 220 I CA 1.575 62.905 61.300 0.050 0.000 1.353 220 I CB -0.662 37.403 38.000 0.109 0.000 1.054 220 I HN 0.249 nan 8.210 nan 0.000 0.407 221 A N 0.428 123.207 122.820 -0.069 0.000 1.892 221 A HA -0.353 3.966 4.320 -0.002 0.000 0.218 221 A C 2.190 179.706 177.584 -0.114 0.000 1.188 221 A CA 2.493 54.466 52.037 -0.108 0.000 0.631 221 A CB -1.271 17.631 19.000 -0.162 0.000 0.822 221 A HN 0.629 nan 8.150 nan 0.000 0.447 222 H N -2.479 116.442 119.070 -0.248 0.000 2.352 222 H HA -0.194 4.361 4.556 -0.002 0.000 0.299 222 H C 1.699 176.861 175.328 -0.276 0.000 1.097 222 H CA 2.268 58.127 56.048 -0.315 0.000 1.311 222 H CB -0.298 29.250 29.762 -0.357 0.000 1.377 222 H HN 0.517 nan 8.280 nan 0.000 0.504 223 Y N -1.187 119.065 120.300 -0.080 0.000 2.457 223 Y HA -0.091 4.458 4.550 -0.002 0.000 0.292 223 Y C 2.119 177.938 175.900 -0.136 0.000 1.125 223 Y CA 0.965 58.993 58.100 -0.120 0.000 1.254 223 Y CB -0.561 37.917 38.460 0.029 0.000 1.012 223 Y HN 0.335 nan 8.280 nan 0.000 0.555 224 Y N 1.128 121.380 120.300 -0.080 0.000 2.163 224 Y HA -0.240 4.309 4.550 -0.002 0.000 0.288 224 Y C 1.953 177.755 175.900 -0.163 0.000 1.136 224 Y CA 1.599 59.632 58.100 -0.112 0.000 1.147 224 Y CB -0.366 38.023 38.460 -0.119 0.000 0.987 224 Y HN 0.018 nan 8.280 nan 0.000 0.509 225 N N 0.312 118.938 118.700 -0.124 0.000 2.513 225 N HA -0.132 4.607 4.740 -0.002 0.000 0.187 225 N C 1.138 176.564 175.510 -0.139 0.000 1.056 225 N CA 1.265 54.170 53.050 -0.243 0.000 0.907 225 N CB -0.163 37.836 38.487 -0.813 0.000 0.954 225 N HN 0.463 nan 8.380 nan 0.000 0.445 226 L N -1.148 119.986 121.223 -0.148 0.000 2.731 226 L HA 0.448 4.787 4.340 -0.002 0.000 0.240 226 L C -0.016 176.783 176.870 -0.118 0.000 1.120 226 L CA -0.226 54.567 54.840 -0.079 0.000 0.913 226 L CB 0.312 42.337 42.059 -0.056 0.000 1.213 226 L HN -0.069 nan 8.230 nan 0.000 0.515 227 A N -0.573 122.113 122.820 -0.223 0.000 0.909 227 A HA 0.256 4.575 4.320 -0.002 0.000 0.189 227 A C -2.478 174.859 177.584 -0.412 0.000 0.906 227 A CA -0.680 51.179 52.037 -0.296 0.000 0.541 227 A CB -0.410 18.389 19.000 -0.335 0.000 0.393 227 A HN -0.114 nan 8.150 nan 0.000 0.323 228 P HA -0.169 nan 4.420 nan 0.000 0.218 228 P C 1.696 178.844 177.300 -0.255 0.000 1.146 228 P CA 2.380 65.125 63.100 -0.592 0.000 0.813 228 P CB 0.322 31.799 31.700 -0.372 0.000 0.778 229 A N -1.073 121.683 122.820 -0.107 0.000 2.067 229 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 229 A C 2.265 179.754 177.584 -0.158 0.000 1.156 229 A CA 0.812 52.835 52.037 -0.024 0.000 0.683 229 A CB -0.684 18.435 19.000 0.198 0.000 0.808 229 A HN 0.034 nan 8.150 nan 0.000 0.455 230 R N -0.502 119.755 120.500 -0.404 0.000 2.075 230 R HA -0.060 4.278 4.340 -0.002 0.000 0.232 230 R C 2.479 178.767 176.300 -0.020 0.000 1.126 230 R CA 1.149 57.101 56.100 -0.247 0.000 0.963 230 R CB -0.343 29.807 30.300 -0.249 0.000 0.858 230 R HN 0.498 nan 8.270 nan 0.000 0.435 231 A N 0.473 123.292 122.820 -0.002 0.000 1.883 231 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 231 A C 2.236 179.854 177.584 0.057 0.000 1.186 231 A CA 1.476 53.583 52.037 0.116 0.000 0.624 231 A CB -0.543 18.538 19.000 0.136 0.000 0.822 231 A HN 0.153 nan 8.150 nan 0.000 0.444 232 V N -0.357 119.488 119.914 -0.114 0.000 2.626 232 V HA -0.186 3.933 4.120 -0.002 0.000 0.252 232 V C 2.874 179.034 176.094 0.110 0.000 1.067 232 V CA 1.702 63.924 62.300 -0.129 0.000 1.081 232 V CB -1.054 30.589 31.823 -0.300 0.000 0.686 232 V HN 0.634 nan 8.190 nan 0.000 0.468 233 A N -0.586 122.335 122.820 0.168 0.000 1.855 233 A HA -0.183 4.136 4.320 -0.002 0.000 0.213 233 A C 2.141 179.845 177.584 0.199 0.000 1.195 233 A CA 1.534 53.768 52.037 0.327 0.000 0.610 233 A CB -0.814 18.476 19.000 0.483 0.000 0.837 233 A HN 0.570 nan 8.150 nan 0.000 0.444 234 Y N 1.047 121.318 120.300 -0.049 0.000 2.139 234 Y HA -0.249 4.300 4.550 -0.002 0.000 0.282 234 Y C 2.546 178.332 175.900 -0.189 0.000 1.179 234 Y CA 1.724 59.569 58.100 -0.426 0.000 1.161 234 Y CB -0.457 37.891 38.460 -0.187 0.000 0.970 234 Y HN 0.307 nan 8.280 nan 0.000 0.511 235 A N -0.296 122.560 122.820 0.059 0.000 1.902 235 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 235 A C 2.172 179.770 177.584 0.023 0.000 1.181 235 A CA 1.545 53.612 52.037 0.050 0.000 0.623 235 A CB -1.497 17.629 19.000 0.210 0.000 0.818 235 A HN 0.620 nan 8.150 nan 0.000 0.443 236 F N -0.010 119.943 119.950 0.005 0.000 2.186 236 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 236 F C 2.190 178.012 175.800 0.036 0.000 1.090 236 F CA 2.052 60.084 58.000 0.052 0.000 1.307 236 F CB -0.382 38.643 39.000 0.042 0.000 1.019 236 F HN 0.539 nan 8.300 nan 0.000 0.489 237 H N -1.146 117.883 119.070 -0.069 0.000 2.326 237 H HA -0.108 4.447 4.556 -0.002 0.000 0.301 237 H C 2.537 177.576 175.328 -0.483 0.000 1.081 237 H CA 1.957 57.812 56.048 -0.322 0.000 1.334 237 H CB -0.602 28.497 29.762 -1.104 0.000 1.385 237 H HN 0.221 nan 8.280 nan 0.000 0.504 238 S N -0.530 114.733 115.700 -0.727 0.000 2.400 238 S HA -0.169 4.300 4.470 -0.002 0.000 0.232 238 S C 2.317 176.672 174.600 -0.408 0.000 1.025 238 S CA 1.197 59.026 58.200 -0.619 0.000 0.993 238 S CB -0.730 62.133 63.200 -0.562 0.000 0.808 238 S HN 0.641 nan 8.310 nan 0.000 0.478 239 A N 0.550 123.166 122.820 -0.339 0.000 1.897 239 A HA 0.081 4.400 4.320 -0.002 0.000 0.215 239 A C 2.348 179.764 177.584 -0.280 0.000 1.181 239 A CA 1.499 53.381 52.037 -0.258 0.000 0.620 239 A CB -0.926 17.919 19.000 -0.258 0.000 0.821 239 A HN 0.444 nan 8.150 nan 0.000 0.443 240 V N 1.256 120.946 119.914 -0.373 0.000 2.343 240 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 240 V C 2.490 178.390 176.094 -0.323 0.000 1.051 240 V CA 2.248 64.355 62.300 -0.322 0.000 1.036 240 V CB -0.868 30.830 31.823 -0.209 0.000 0.654 240 V HN 0.921 nan 8.190 nan 0.000 0.451 241 E N -0.221 119.730 120.200 -0.416 0.000 2.478 241 E HA -0.086 4.263 4.350 -0.002 0.000 0.198 241 E C 0.618 177.084 176.600 -0.223 0.000 1.046 241 E CA 0.414 56.614 56.400 -0.332 0.000 0.870 241 E CB -0.330 29.102 29.700 -0.447 0.000 0.818 241 E HN 0.459 nan 8.360 nan 0.000 0.527 242 T N 2.587 117.018 114.554 -0.204 0.000 2.867 242 T HA -0.018 4.331 4.350 -0.002 0.000 0.297 242 T C 0.894 175.539 174.700 -0.092 0.000 0.989 242 T CA -0.147 61.878 62.100 -0.125 0.000 1.159 242 T CB 1.233 70.044 68.868 -0.095 0.000 0.928 242 T HN 0.231 nan 8.240 nan 0.000 0.538 243 Q N 2.344 122.104 119.800 -0.068 0.000 2.119 243 Q HA -0.065 4.274 4.340 -0.002 0.000 0.201 243 Q C 1.095 177.076 176.000 -0.032 0.000 0.972 243 Q CA 0.624 56.397 55.803 -0.050 0.000 0.847 243 Q CB -0.133 28.581 28.738 -0.039 0.000 0.903 243 Q HN 0.550 nan 8.270 nan 0.000 0.433 244 N N 2.188 120.873 118.700 -0.025 0.000 2.416 244 N HA -0.065 4.674 4.740 -0.002 0.000 0.265 244 N C -0.208 175.308 175.510 0.009 0.000 1.195 244 N CA 0.188 53.229 53.050 -0.015 0.000 0.943 244 N CB 1.045 39.522 38.487 -0.016 0.000 1.115 244 N HN -0.047 nan 8.380 nan 0.000 0.481 245 D N 2.670 123.074 120.400 0.006 0.000 2.104 245 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 245 D C 0.836 177.151 176.300 0.026 0.000 0.994 245 D CA 1.348 55.373 54.000 0.042 0.000 0.830 245 D CB 0.147 40.891 40.800 -0.093 0.000 0.959 245 D HN 0.600 nan 8.370 nan 0.000 0.452 246 D N -0.364 120.006 120.400 -0.049 0.000 2.149 246 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 246 D C 2.139 178.443 176.300 0.008 0.000 0.990 246 D CA 0.753 54.724 54.000 -0.048 0.000 0.839 246 D CB -0.197 40.569 40.800 -0.055 0.000 0.948 246 D HN 0.295 nan 8.370 nan 0.000 0.460 247 M N 0.332 119.940 119.600 0.014 0.000 2.156 247 M HA -0.060 4.419 4.480 -0.002 0.000 0.264 247 M C 2.331 178.646 176.300 0.027 0.000 1.067 247 M CA 1.181 56.487 55.300 0.011 0.000 1.131 247 M CB -0.062 32.537 32.600 -0.002 0.000 1.368 247 M HN -0.036 nan 8.290 nan 0.000 0.416 248 A N -0.476 122.383 122.820 0.064 0.000 1.902 248 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 248 A C 1.813 179.459 177.584 0.104 0.000 1.181 248 A CA 1.502 53.582 52.037 0.071 0.000 0.623 248 A CB -1.024 18.026 19.000 0.083 0.000 0.818 248 A HN 0.457 nan 8.150 nan 0.000 0.443 249 Y N -0.122 120.143 120.300 -0.059 0.000 2.242 249 Y HA -0.129 4.420 4.550 -0.002 0.000 0.291 249 Y C 2.444 178.100 175.900 -0.407 0.000 1.137 249 Y CA 1.346 59.249 58.100 -0.328 0.000 1.181 249 Y CB -0.347 37.921 38.460 -0.320 0.000 0.989 249 Y HN 0.502 nan 8.280 nan 0.000 0.527 250 E N 0.101 120.271 120.200 -0.050 0.000 2.007 250 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 250 E C 2.072 178.642 176.600 -0.049 0.000 0.999 250 E CA 1.573 57.938 56.400 -0.059 0.000 0.811 250 E CB -0.080 29.608 29.700 -0.020 0.000 0.762 250 E HN 0.539 nan 8.360 nan 0.000 0.450 251 Q N 0.019 119.805 119.800 -0.023 0.000 2.029 251 Q HA -0.245 4.094 4.340 -0.002 0.000 0.209 251 Q C 2.242 178.261 176.000 0.031 0.000 0.999 251 Q CA 1.772 57.580 55.803 0.010 0.000 0.857 251 Q CB -0.339 28.393 28.738 -0.010 0.000 0.926 251 Q HN 0.350 nan 8.270 nan 0.000 0.415 252 A N 1.063 123.847 122.820 -0.059 0.000 1.917 252 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 252 A C 2.311 180.065 177.584 0.283 0.000 1.182 252 A CA 1.890 53.931 52.037 0.007 0.000 0.633 252 A CB -0.934 17.874 19.000 -0.320 0.000 0.819 252 A HN 0.450 nan 8.150 nan 0.000 0.448 253 A N -0.413 122.450 122.820 0.073 0.000 1.858 253 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 253 A C 2.249 179.907 177.584 0.124 0.000 1.190 253 A CA 1.859 54.044 52.037 0.245 0.000 0.617 253 A CB -0.568 18.459 19.000 0.045 0.000 0.827 253 A HN 0.579 nan 8.150 nan 0.000 0.443 254 R N -0.199 120.344 120.500 0.072 0.000 2.103 254 R HA -0.146 4.193 4.340 -0.002 0.000 0.234 254 R C 2.033 178.383 176.300 0.084 0.000 1.132 254 R CA 2.146 58.270 56.100 0.040 0.000 0.925 254 R CB -0.528 29.801 30.300 0.048 0.000 0.842 254 R HN 0.535 nan 8.270 nan 0.000 0.430 255 I N 0.370 121.099 120.570 0.266 0.000 2.248 255 I HA -0.313 3.855 4.170 -0.002 0.000 0.248 255 I C 2.149 178.590 176.117 0.541 0.000 1.107 255 I CA 1.758 63.368 61.300 0.516 0.000 1.373 255 I CB -0.466 37.929 38.000 0.659 0.000 1.055 255 I HN 0.379 nan 8.210 nan 0.000 0.418 256 T N 0.385 115.213 114.554 0.456 0.000 2.668 256 T HA -0.092 4.257 4.350 -0.002 0.000 0.262 256 T C 1.949 176.532 174.700 -0.195 0.000 1.045 256 T CA 1.509 63.768 62.100 0.266 0.000 1.152 256 T CB -0.780 68.225 68.868 0.228 0.000 0.864 256 T HN 0.557 nan 8.240 nan 0.000 0.419 257 G N 1.078 109.717 108.800 -0.268 0.000 2.475 257 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.220 257 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.220 257 G C 1.380 176.148 174.900 -0.220 0.000 1.125 257 G CA 0.617 45.494 45.100 -0.371 0.000 0.755 257 G HN 0.457 nan 8.290 nan 0.000 0.565 258 L N -1.555 119.477 121.223 -0.318 0.000 2.416 258 L HA 0.334 4.673 4.340 -0.002 0.000 0.216 258 L C 1.071 177.565 176.870 -0.627 0.000 1.098 258 L CA 0.177 54.654 54.840 -0.604 0.000 0.840 258 L CB 0.245 41.652 42.059 -1.086 0.000 0.981 258 L HN 0.136 nan 8.230 nan 0.000 0.462 259 F N -2.520 117.498 119.950 0.113 0.000 2.772 259 F HA 0.142 4.668 4.527 -0.001 0.000 0.316 259 F C 1.931 177.648 175.800 -0.138 0.000 1.114 259 F CA -0.729 57.348 58.000 0.129 0.000 1.191 259 F CB -0.721 38.447 39.000 0.281 0.000 1.065 259 F HN 0.084 nan 8.300 nan 0.000 0.534 260 H N -1.522 117.269 119.070 -0.466 0.000 2.387 260 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 260 H C 1.056 176.122 175.328 -0.438 0.000 1.090 260 H CA 1.946 57.399 56.048 -0.992 0.000 1.332 260 H CB 0.005 29.202 29.762 -0.941 0.000 1.386 260 H HN 0.040 nan 8.280 nan 0.000 0.516 261 D N 0.943 120.864 120.400 -0.798 0.000 2.154 261 D HA -0.040 4.599 4.640 -0.002 0.000 0.211 261 D C 2.457 178.625 176.300 -0.221 0.000 0.977 261 D CA 0.776 54.464 54.000 -0.519 0.000 0.869 261 D CB -0.292 40.156 40.800 -0.587 0.000 1.022 261 D HN 0.302 nan 8.370 nan 0.000 0.461 262 L N 0.047 121.197 121.223 -0.121 0.000 2.064 262 L HA -0.218 4.121 4.340 -0.002 0.000 0.216 262 L C 0.690 177.397 176.870 -0.272 0.000 1.077 262 L CA 1.583 56.368 54.840 -0.093 0.000 0.766 262 L CB -0.420 41.736 42.059 0.161 0.000 0.890 262 L HN 0.168 nan 8.230 nan 0.000 0.435 263 H N -1.673 117.474 119.070 0.129 0.000 2.471 263 H HA 0.105 4.660 4.556 -0.002 0.000 0.234 263 H C 0.843 176.299 175.328 0.213 0.000 1.388 263 H CA -0.379 55.767 56.048 0.163 0.000 1.198 263 H CB 0.156 30.014 29.762 0.160 0.000 1.714 263 H HN 0.170 nan 8.280 nan 0.000 0.536 264 K N -0.264 120.204 120.400 0.113 0.000 2.360 264 K HA -0.099 4.220 4.320 -0.002 0.000 0.201 264 K C 0.070 176.584 176.600 -0.144 0.000 1.046 264 K CA 1.326 57.625 56.287 0.020 0.000 0.940 264 K CB -0.057 32.306 32.500 -0.229 0.000 0.748 264 K HN 0.185 nan 8.250 nan 0.000 0.465 265 F N 0.986 120.971 119.950 0.058 0.000 2.645 265 F HA 0.363 4.889 4.527 -0.002 0.000 0.300 265 F C 2.034 177.665 175.800 -0.282 0.000 1.115 265 F CA -0.496 57.308 58.000 -0.327 0.000 1.355 265 F CB 0.245 39.063 39.000 -0.303 0.000 1.026 265 F HN 0.073 nan 8.300 nan 0.000 0.536 266 A N 1.335 124.241 122.820 0.144 0.000 1.948 266 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 266 A C 2.069 179.719 177.584 0.110 0.000 1.177 266 A CA 1.706 53.861 52.037 0.198 0.000 0.636 266 A CB -1.238 17.878 19.000 0.195 0.000 0.815 266 A HN 0.734 nan 8.150 nan 0.000 0.449 267 W N -0.547 120.771 121.300 0.029 0.000 2.468 267 W HA -0.024 4.635 4.660 -0.002 0.000 0.262 267 W C 1.142 177.722 176.519 0.101 0.000 1.241 267 W CA 1.027 58.365 57.345 -0.011 0.000 1.232 267 W CB -0.995 28.396 29.460 -0.115 0.000 1.124 267 W HN 0.128 nan 8.180 nan 0.000 0.597 268 V N 1.644 121.340 119.914 -0.365 0.000 2.453 268 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 268 V C 2.062 178.019 176.094 -0.228 0.000 1.048 268 V CA 2.337 64.393 62.300 -0.406 0.000 1.049 268 V CB -0.905 30.489 31.823 -0.715 0.000 0.672 268 V HN 0.169 nan 8.190 nan 0.000 0.457 269 H N -2.526 116.555 119.070 0.018 0.000 2.512 269 H HA -0.040 4.514 4.556 -0.002 0.000 0.279 269 H C 1.874 177.267 175.328 0.108 0.000 0.999 269 H CA 1.074 57.139 56.048 0.028 0.000 1.283 269 H CB -0.142 29.637 29.762 0.028 0.000 1.421 269 H HN 0.499 nan 8.280 nan 0.000 0.554 270 Y N 1.261 121.701 120.300 0.232 0.000 2.483 270 Y HA -0.179 4.370 4.550 -0.002 0.000 0.291 270 Y C 2.378 178.407 175.900 0.215 0.000 1.143 270 Y CA 0.584 58.896 58.100 0.352 0.000 1.289 270 Y CB -0.196 38.449 38.460 0.309 0.000 0.983 270 Y HN 0.239 nan 8.280 nan 0.000 0.556 271 A N -0.882 122.077 122.820 0.233 0.000 2.032 271 A HA -0.302 4.017 4.320 -0.002 0.000 0.221 271 A C 2.396 179.898 177.584 -0.137 0.000 1.165 271 A CA 1.670 53.767 52.037 0.100 0.000 0.645 271 A CB -1.799 17.242 19.000 0.068 0.000 0.807 271 A HN 0.696 nan 8.150 nan 0.000 0.453 272 C N -1.793 117.273 119.300 -0.390 0.000 2.403 272 C HA -0.132 4.327 4.460 -0.002 0.000 0.279 272 C C 1.939 176.396 174.990 -0.888 0.000 1.269 272 C CA 1.087 59.629 59.018 -0.793 0.000 1.774 272 C CB -1.189 25.676 27.740 -1.457 0.000 1.993 272 C HN 0.800 nan 8.230 nan 0.000 0.496 273 W N -0.242 120.809 121.300 -0.414 0.000 3.008 273 W HA 0.446 5.105 4.660 -0.002 0.000 0.355 273 W C 0.930 177.289 176.519 -0.267 0.000 1.095 273 W CA 0.703 57.737 57.345 -0.519 0.000 1.738 273 W CB -0.651 28.124 29.460 -1.142 0.000 1.091 273 W HN 0.556 nan 8.180 nan 0.000 0.574 274 G N 0.183 109.027 108.800 0.075 0.000 2.302 274 G HA2 0.040 3.999 3.960 -0.002 0.000 0.264 274 G HA3 0.040 3.999 3.960 -0.002 0.000 0.264 274 G C -1.752 173.422 174.900 0.457 0.000 1.335 274 G CA -0.917 44.342 45.100 0.265 0.000 0.982 274 G HN -0.237 nan 8.290 nan 0.000 0.473 275 V N 2.527 122.687 119.914 0.409 0.000 2.277 275 V HA 0.306 4.425 4.120 -0.002 0.000 0.269 275 V C 1.812 177.984 176.094 0.130 0.000 1.036 275 V CA -0.084 62.384 62.300 0.281 0.000 0.821 275 V CB 0.873 32.777 31.823 0.136 0.000 1.052 275 V HN 0.775 nan 8.190 nan 0.000 0.462 276 M N 2.639 122.191 119.600 -0.080 0.000 2.128 276 M HA -0.260 4.219 4.480 -0.002 0.000 0.253 276 M C 2.244 178.366 176.300 -0.297 0.000 1.079 276 M CA 2.117 57.040 55.300 -0.628 0.000 1.082 276 M CB -0.234 32.034 32.600 -0.555 0.000 1.335 276 M HN 0.648 nan 8.290 nan 0.000 0.401 277 R N -0.175 120.213 120.500 -0.188 0.000 2.090 277 R HA -0.133 4.206 4.340 -0.002 0.000 0.228 277 R C 1.396 177.667 176.300 -0.048 0.000 1.110 277 R CA 1.537 57.550 56.100 -0.145 0.000 0.973 277 R CB -0.100 30.088 30.300 -0.185 0.000 0.869 277 R HN 0.382 nan 8.270 nan 0.000 0.440 278 D N 0.816 121.208 120.400 -0.014 0.000 2.091 278 D HA -0.123 4.516 4.640 -0.002 0.000 0.199 278 D C 1.339 177.673 176.300 0.057 0.000 0.980 278 D CA 1.202 55.220 54.000 0.029 0.000 0.831 278 D CB -0.376 40.456 40.800 0.054 0.000 0.987 278 D HN 0.177 nan 8.370 nan 0.000 0.460 279 D N 0.201 120.651 120.400 0.083 0.000 2.263 279 D HA -0.073 4.566 4.640 -0.002 0.000 0.208 279 D C 2.117 178.488 176.300 0.117 0.000 0.971 279 D CA 0.309 54.374 54.000 0.109 0.000 0.867 279 D CB -0.112 40.826 40.800 0.230 0.000 0.929 279 D HN 0.299 nan 8.370 nan 0.000 0.492 280 I N -0.104 120.567 120.570 0.168 0.000 2.333 280 I HA -0.164 4.005 4.170 -0.002 0.000 0.246 280 I C 2.170 178.461 176.117 0.290 0.000 1.106 280 I CA 0.499 62.020 61.300 0.368 0.000 1.411 280 I CB -0.032 38.118 38.000 0.250 0.000 1.082 280 I HN -0.019 nan 8.210 nan 0.000 0.420 281 L N -0.132 121.176 121.223 0.141 0.000 2.131 281 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 281 L C 2.585 179.502 176.870 0.079 0.000 1.092 281 L CA 1.121 56.025 54.840 0.106 0.000 0.759 281 L CB -0.410 41.684 42.059 0.059 0.000 0.903 281 L HN 0.186 nan 8.230 nan 0.000 0.435 282 S N -0.641 115.083 115.700 0.039 0.000 2.325 282 S HA -0.137 4.332 4.470 -0.002 0.000 0.214 282 S C 1.983 176.530 174.600 -0.088 0.000 1.031 282 S CA 0.860 59.056 58.200 -0.007 0.000 0.972 282 S CB -0.173 63.025 63.200 -0.004 0.000 0.908 282 S HN 0.243 nan 8.310 nan 0.000 0.453 283 R N 1.254 121.615 120.500 -0.232 0.000 2.103 283 R HA -0.034 4.305 4.340 -0.002 0.000 0.242 283 R C -0.137 175.761 176.300 -0.671 0.000 1.142 283 R CA 1.397 57.177 56.100 -0.534 0.000 0.960 283 R CB -0.636 29.126 30.300 -0.897 0.000 0.858 283 R HN 0.330 nan 8.270 nan 0.000 0.439 284 F N 1.283 121.246 119.950 0.022 0.000 2.573 284 F HA 0.289 4.815 4.527 -0.002 0.000 0.349 284 F C 0.799 176.733 175.800 0.224 0.000 1.213 284 F CA -0.308 57.732 58.000 0.066 0.000 1.300 284 F CB 0.800 39.768 39.000 -0.053 0.000 1.661 284 F HN 0.021 nan 8.300 nan 0.000 0.616 285 Q N -0.183 119.774 119.800 0.263 0.000 2.247 285 Q HA 0.075 4.414 4.340 -0.002 0.000 0.211 285 Q C 1.040 177.160 176.000 0.200 0.000 0.861 285 Q CA -0.056 55.866 55.803 0.199 0.000 0.949 285 Q CB 0.629 29.425 28.738 0.096 0.000 1.115 285 Q HN 0.493 nan 8.270 nan 0.000 0.507 286 S N 1.123 116.987 115.700 0.273 0.000 2.542 286 S HA -0.082 4.387 4.470 -0.002 0.000 0.287 286 S C 1.055 175.704 174.600 0.080 0.000 1.315 286 S CA 0.452 58.711 58.200 0.099 0.000 1.037 286 S CB 0.494 63.622 63.200 -0.120 0.000 0.822 286 S HN 0.051 nan 8.310 nan 0.000 0.513 287 K N 1.691 122.102 120.400 0.019 0.000 2.373 287 K HA 0.161 4.480 4.320 -0.002 0.000 0.200 287 K C -0.114 176.481 176.600 -0.009 0.000 1.054 287 K CA 0.126 56.424 56.287 0.019 0.000 1.065 287 K CB 0.174 32.681 32.500 0.013 0.000 0.886 287 K HN 0.728 nan 8.250 nan 0.000 0.546 288 E N 1.132 121.305 120.200 -0.045 0.000 2.465 288 E HA 0.058 4.407 4.350 -0.002 0.000 0.260 288 E C 1.049 177.625 176.600 -0.041 0.000 0.980 288 E CA 0.117 56.481 56.400 -0.060 0.000 0.927 288 E CB 0.672 30.308 29.700 -0.107 0.000 0.934 288 E HN 0.041 nan 8.360 nan 0.000 0.459 289 A N 5.270 128.070 122.820 -0.034 0.000 1.873 289 A HA -0.390 3.929 4.320 -0.002 0.000 0.219 289 A C 1.841 179.408 177.584 -0.029 0.000 1.269 289 A CA 2.590 54.608 52.037 -0.032 0.000 0.671 289 A CB -1.261 17.717 19.000 -0.037 0.000 0.842 289 A HN 0.958 nan 8.150 nan 0.000 0.460 290 N N -1.245 117.439 118.700 -0.026 0.000 2.651 290 N HA -0.119 4.619 4.740 -0.002 0.000 0.193 290 N C 1.070 176.617 175.510 0.062 0.000 1.149 290 N CA 1.255 54.309 53.050 0.006 0.000 0.933 290 N CB -0.111 38.376 38.487 0.000 0.000 0.974 290 N HN 0.620 nan 8.380 nan 0.000 0.448 291 K N -0.635 119.792 120.400 0.045 0.000 2.491 291 K HA 0.148 4.467 4.320 -0.002 0.000 0.211 291 K C 1.353 178.118 176.600 0.275 0.000 1.210 291 K CA -0.140 56.233 56.287 0.144 0.000 1.003 291 K CB 0.666 33.039 32.500 -0.212 0.000 1.009 291 K HN -0.059 nan 8.250 nan 0.000 0.577 292 V N 2.643 122.642 119.914 0.141 0.000 2.380 292 V HA -0.288 3.831 4.120 -0.002 0.000 0.251 292 V C 1.324 177.535 176.094 0.194 0.000 1.063 292 V CA 1.860 64.247 62.300 0.145 0.000 1.055 292 V CB -0.265 31.591 31.823 0.055 0.000 0.657 292 V HN 0.389 nan 8.190 nan 0.000 0.455 293 N N -1.469 117.339 118.700 0.181 0.000 2.299 293 N HA 0.017 4.756 4.740 -0.002 0.000 0.187 293 N C 1.490 177.255 175.510 0.425 0.000 1.099 293 N CA 0.332 53.517 53.050 0.225 0.000 0.867 293 N CB -0.051 38.461 38.487 0.041 0.000 0.974 293 N HN 0.506 nan 8.380 nan 0.000 0.477 294 F N 3.119 123.303 119.950 0.390 0.000 2.154 294 F HA -0.200 4.326 4.527 -0.002 0.000 0.301 294 F C 2.504 178.398 175.800 0.156 0.000 1.087 294 F CA 1.486 59.671 58.000 0.308 0.000 1.274 294 F CB -0.001 39.164 39.000 0.276 0.000 1.009 294 F HN -0.077 nan 8.300 nan 0.000 0.485 295 R N 0.345 120.974 120.500 0.215 0.000 2.096 295 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 295 R C 1.869 178.145 176.300 -0.039 0.000 1.139 295 R CA 2.318 58.469 56.100 0.086 0.000 0.952 295 R CB -0.576 29.873 30.300 0.248 0.000 0.854 295 R HN 0.292 nan 8.270 nan 0.000 0.436 296 D N -0.223 120.206 120.400 0.049 0.000 2.194 296 D HA -0.049 4.590 4.640 -0.002 0.000 0.204 296 D C 1.692 178.009 176.300 0.028 0.000 0.964 296 D CA 1.186 55.214 54.000 0.046 0.000 0.846 296 D CB -0.131 40.722 40.800 0.088 0.000 0.962 296 D HN 0.401 nan 8.370 nan 0.000 0.490 297 A N 0.691 123.534 122.820 0.038 0.000 1.877 297 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 297 A C 2.495 180.083 177.584 0.006 0.000 1.186 297 A CA 1.454 53.535 52.037 0.074 0.000 0.620 297 A CB -1.155 17.862 19.000 0.028 0.000 0.822 297 A HN 0.402 nan 8.150 nan 0.000 0.443 298 C N -0.291 118.776 119.300 -0.388 0.000 2.413 298 C HA -0.117 4.342 4.460 -0.002 0.000 0.278 298 C C 2.615 177.643 174.990 0.064 0.000 1.224 298 C CA 1.342 60.160 59.018 -0.335 0.000 1.732 298 C CB -1.611 25.668 27.740 -0.767 0.000 2.050 298 C HN 0.596 nan 8.230 nan 0.000 0.463 299 L N 0.576 121.805 121.223 0.009 0.000 2.081 299 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 299 L C 2.841 179.746 176.870 0.058 0.000 1.080 299 L CA 2.081 56.955 54.840 0.057 0.000 0.754 299 L CB -0.788 41.278 42.059 0.012 0.000 0.893 299 L HN 0.532 nan 8.230 nan 0.000 0.433 300 M N 0.046 119.654 119.600 0.014 0.000 2.059 300 M HA -0.241 4.238 4.480 -0.002 0.000 0.259 300 M C 2.210 178.439 176.300 -0.119 0.000 1.072 300 M CA 2.083 57.336 55.300 -0.079 0.000 1.117 300 M CB -0.755 31.761 32.600 -0.139 0.000 1.320 300 M HN 0.091 nan 8.290 nan 0.000 0.408 301 F N -1.623 118.196 119.950 -0.219 0.000 2.583 301 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 301 F C 1.167 176.742 175.800 -0.375 0.000 1.131 301 F CA 0.962 58.725 58.000 -0.394 0.000 1.467 301 F CB -0.550 37.994 39.000 -0.759 0.000 1.097 301 F HN 0.293 nan 8.300 nan 0.000 0.586 302 W N -0.234 121.099 121.300 0.056 0.000 3.008 302 W HA 0.242 4.901 4.660 -0.002 0.000 0.355 302 W C 0.482 176.984 176.519 -0.029 0.000 1.095 302 W CA -0.410 56.950 57.345 0.024 0.000 1.738 302 W CB 0.005 29.427 29.460 -0.064 0.000 1.091 302 W HN -0.261 nan 8.180 nan 0.000 0.574 303 K N 0.377 120.832 120.400 0.092 0.000 3.077 303 K HA -0.243 4.076 4.320 -0.002 0.000 0.264 303 K C 0.421 177.002 176.600 -0.032 0.000 1.008 303 K CA 0.550 56.841 56.287 0.006 0.000 0.740 303 K CB -1.768 30.732 32.500 0.000 0.000 1.273 303 K HN 0.338 nan 8.250 nan 0.000 0.477 304 L N -0.669 120.538 121.223 -0.026 0.000 2.575 304 L HA 0.174 4.513 4.340 -0.002 0.000 0.228 304 L C 1.447 178.260 176.870 -0.094 0.000 1.075 304 L CA 0.331 55.096 54.840 -0.125 0.000 0.867 304 L CB 0.013 41.990 42.059 -0.136 0.000 1.097 304 L HN 0.427 nan 8.230 nan 0.000 0.485 305 A N 0.000 122.790 122.820 -0.050 0.000 2.254 305 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 305 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 305 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486