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 1ul1_1_Y DATA FIRST_RESID 2 DATA SEQUENCE GIQGLAKLIA DVAPSAIREN DIKSYFGRKV AIDASMSIYQ FLIXXXXXXX DATA SEQUENCE XXXXXXXXTT SHLMGMFYRT IRMMENGIKP VYVFDGKPPQ LKSGELAKRS DATA SEQUENCE EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXTKQHNDEC KHLLSLMGIP DATA SEQUENCE YLDAPSEAEA SCAALVKAGK VYAAATEDMD CLTFGSPVLM RHLTASEAKK DATA SEQUENCE LPIQEFHLSR ILQELGLNQE QFVDLCILLG SDYCESIRGI GPKRAVDLIQ DATA SEQUENCE KHKSIEEIVR RLDPNKYPVP ENWLHKEAHQ LFLEPEVLDP ESVELKWSEP DATA SEQUENCE NEEELIKFMC GEKQFSEERI RSGVKRLSKS RQGSTQGRLD DFFKVTGSLS DATA SEQUENCE SAKRKEPE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.942 174.900 0.069 0.000 0.946 2 G CA 0.000 45.166 45.100 0.110 0.000 0.502 3 I N 1.468 122.029 120.570 -0.015 0.000 2.428 3 I HA 0.388 4.558 4.170 0.000 0.000 0.289 3 I C 0.667 176.758 176.117 -0.042 0.000 1.019 3 I CA -0.384 60.876 61.300 -0.066 0.000 1.351 3 I CB 1.648 39.533 38.000 -0.192 0.000 1.412 3 I HN 0.548 nan 8.210 nan 0.000 0.513 4 Q N 4.457 124.243 119.800 -0.023 0.000 2.314 4 Q HA 0.390 4.730 4.340 0.000 0.000 0.258 4 Q C 1.122 177.112 176.000 -0.017 0.000 0.954 4 Q CA 0.413 56.212 55.803 -0.008 0.000 0.890 4 Q CB 0.702 29.446 28.738 0.011 0.000 1.210 4 Q HN 0.963 nan 8.270 nan 0.000 0.410 5 G N 3.744 112.542 108.800 -0.004 0.000 2.244 5 G HA2 -0.311 3.649 3.960 0.000 0.000 0.274 5 G HA3 -0.311 3.649 3.960 0.000 0.000 0.274 5 G C 0.491 175.387 174.900 -0.007 0.000 1.002 5 G CA 0.709 45.811 45.100 0.002 0.000 0.740 5 G HN 0.694 nan 8.290 nan 0.000 0.516 6 L N -0.467 120.736 121.223 -0.033 0.000 2.005 6 L HA 0.092 4.432 4.340 0.000 0.000 0.207 6 L C 3.176 180.032 176.870 -0.023 0.000 1.072 6 L CA 2.283 57.093 54.840 -0.049 0.000 0.744 6 L CB -0.775 41.220 42.059 -0.107 0.000 0.895 6 L HN 0.417 nan 8.230 nan 0.000 0.433 7 A N 0.396 123.193 122.820 -0.039 0.000 1.903 7 A HA -0.349 3.971 4.320 0.000 0.000 0.219 7 A C 2.542 180.187 177.584 0.102 0.000 1.191 7 A CA 3.108 55.161 52.037 0.028 0.000 0.638 7 A CB -1.074 17.970 19.000 0.073 0.000 0.823 7 A HN 0.481 nan 8.150 nan 0.000 0.451 8 K N -0.648 119.795 120.400 0.071 0.000 2.026 8 K HA -0.031 4.289 4.320 0.000 0.000 0.208 8 K C 2.036 178.676 176.600 0.066 0.000 1.048 8 K CA 1.791 58.120 56.287 0.070 0.000 0.929 8 K CB -1.343 31.187 32.500 0.051 0.000 0.713 8 K HN 0.577 nan 8.250 nan 0.000 0.439 9 L N 0.701 121.956 121.223 0.053 0.000 2.013 9 L HA -0.116 4.224 4.340 0.000 0.000 0.212 9 L C 2.407 179.321 176.870 0.074 0.000 1.073 9 L CA 1.880 56.752 54.840 0.053 0.000 0.753 9 L CB -0.334 41.750 42.059 0.041 0.000 0.890 9 L HN 0.505 nan 8.230 nan 0.000 0.432 10 I N -0.433 120.195 120.570 0.097 0.000 2.090 10 I HA -0.304 3.866 4.170 0.000 0.000 0.236 10 I C 2.664 178.851 176.117 0.118 0.000 1.064 10 I CA 1.327 62.702 61.300 0.126 0.000 1.324 10 I CB -0.999 37.117 38.000 0.193 0.000 1.044 10 I HN 0.354 nan 8.210 nan 0.000 0.399 11 A N 0.304 123.206 122.820 0.137 0.000 1.971 11 A HA -0.354 3.966 4.320 0.000 0.000 0.222 11 A C 1.915 179.540 177.584 0.069 0.000 1.182 11 A CA 2.742 54.840 52.037 0.102 0.000 0.649 11 A CB -0.881 18.182 19.000 0.105 0.000 0.818 11 A HN 0.538 nan 8.150 nan 0.000 0.458 12 D N -1.929 118.510 120.400 0.066 0.000 2.349 12 D HA 0.072 4.712 4.640 0.000 0.000 0.215 12 D C 1.187 177.514 176.300 0.045 0.000 1.016 12 D CA 1.141 55.170 54.000 0.050 0.000 0.870 12 D CB 0.340 41.167 40.800 0.045 0.000 0.917 12 D HN 0.453 nan 8.370 nan 0.000 0.524 13 V N -3.852 116.093 119.914 0.052 0.000 3.432 13 V HA 0.696 4.816 4.120 0.000 0.000 0.290 13 V C 0.081 176.202 176.094 0.045 0.000 1.591 13 V CA 0.319 62.647 62.300 0.046 0.000 1.069 13 V CB 0.518 32.370 31.823 0.048 0.000 0.892 13 V HN 0.028 nan 8.190 nan 0.000 0.436 14 A N 0.530 123.382 122.820 0.053 0.000 3.306 14 A HA 0.641 4.961 4.320 0.000 0.000 0.236 14 A C -2.217 175.400 177.584 0.054 0.000 1.182 14 A CA 0.003 52.069 52.037 0.048 0.000 1.024 14 A CB 0.164 19.193 19.000 0.048 0.000 1.384 14 A HN 0.293 nan 8.150 nan 0.000 0.751 15 P HA -0.125 nan 4.420 nan 0.000 0.225 15 P C 1.654 178.963 177.300 0.015 0.000 1.148 15 P CA 1.834 64.951 63.100 0.029 0.000 0.779 15 P CB 0.173 31.886 31.700 0.022 0.000 0.780 16 S N -0.950 114.764 115.700 0.023 0.000 2.507 16 S HA -0.020 4.450 4.470 0.000 0.000 0.235 16 S C 1.789 176.414 174.600 0.042 0.000 0.988 16 S CA 0.892 59.107 58.200 0.024 0.000 0.944 16 S CB -0.912 62.301 63.200 0.022 0.000 0.762 16 S HN 0.127 nan 8.310 nan 0.000 0.526 17 A N 0.699 123.548 122.820 0.048 0.000 2.308 17 A HA 0.557 4.877 4.320 0.000 0.000 0.217 17 A C 0.555 178.133 177.584 -0.011 0.000 1.216 17 A CA -0.311 51.774 52.037 0.081 0.000 0.864 17 A CB -0.179 18.880 19.000 0.098 0.000 0.902 17 A HN 0.577 nan 8.150 nan 0.000 0.499 18 I N -0.333 120.173 120.570 -0.106 0.000 2.498 18 I HA 0.635 4.805 4.170 0.000 0.000 0.290 18 I C 0.239 176.209 176.117 -0.244 0.000 1.032 18 I CA -0.703 60.378 61.300 -0.366 0.000 1.073 18 I CB 1.943 39.691 38.000 -0.419 0.000 1.251 18 I HN 0.145 nan 8.210 nan 0.000 0.426 19 R N 3.172 123.504 120.500 -0.279 0.000 2.807 19 R HA 0.687 5.027 4.340 0.000 0.000 0.276 19 R C -0.817 175.404 176.300 -0.132 0.000 0.979 19 R CA -0.809 55.208 56.100 -0.138 0.000 0.928 19 R CB 1.314 31.581 30.300 -0.054 0.000 1.191 19 R HN 0.657 nan 8.270 nan 0.000 0.471 20 E N 2.980 123.142 120.200 -0.063 0.000 2.167 20 E HA 0.214 4.564 4.350 0.000 0.000 0.247 20 E C -0.874 175.739 176.600 0.021 0.000 0.961 20 E CA -0.655 55.729 56.400 -0.027 0.000 0.797 20 E CB 0.604 30.296 29.700 -0.013 0.000 1.182 20 E HN 0.593 nan 8.360 nan 0.000 0.437 21 N N 1.470 120.210 118.700 0.067 0.000 2.482 21 N HA 0.170 4.910 4.740 0.000 0.000 0.279 21 N C -0.281 175.327 175.510 0.163 0.000 1.182 21 N CA -0.509 52.602 53.050 0.103 0.000 0.969 21 N CB 1.127 39.677 38.487 0.105 0.000 1.201 21 N HN 0.271 nan 8.380 nan 0.000 0.523 22 D N -0.120 120.361 120.400 0.135 0.000 2.210 22 D HA 0.146 4.786 4.640 0.000 0.000 0.249 22 D C 1.323 177.767 176.300 0.241 0.000 1.078 22 D CA -0.528 53.559 54.000 0.144 0.000 0.875 22 D CB 1.011 41.861 40.800 0.083 0.000 1.175 22 D HN 0.517 nan 8.370 nan 0.000 0.440 23 I N 3.054 123.752 120.570 0.212 0.000 2.290 23 I HA -0.343 3.827 4.170 0.000 0.000 0.253 23 I C 1.597 177.875 176.117 0.268 0.000 1.112 23 I CA 1.512 62.950 61.300 0.230 0.000 1.377 23 I CB 0.103 38.169 38.000 0.111 0.000 1.060 23 I HN 0.476 nan 8.210 nan 0.000 0.428 24 K N 0.407 120.913 120.400 0.176 0.000 2.097 24 K HA -0.144 4.176 4.320 0.000 0.000 0.205 24 K C 2.032 178.711 176.600 0.131 0.000 1.050 24 K CA 1.679 58.050 56.287 0.140 0.000 0.938 24 K CB -0.257 32.289 32.500 0.077 0.000 0.718 24 K HN 0.517 nan 8.250 nan 0.000 0.442 25 S N 0.165 115.902 115.700 0.061 0.000 2.528 25 S HA -0.150 4.320 4.470 0.000 0.000 0.244 25 S C 1.152 175.613 174.600 -0.232 0.000 0.982 25 S CA 0.790 58.928 58.200 -0.103 0.000 0.953 25 S CB -0.424 62.649 63.200 -0.211 0.000 0.754 25 S HN 0.282 nan 8.310 nan 0.000 0.529 26 Y N 0.799 121.117 120.300 0.030 0.000 2.532 26 Y HA 0.416 4.966 4.550 0.000 0.000 0.283 26 Y C 0.544 176.425 175.900 -0.031 0.000 1.181 26 Y CA -1.611 56.478 58.100 -0.019 0.000 1.256 26 Y CB -0.342 38.120 38.460 0.002 0.000 1.112 26 Y HN 0.335 nan 8.280 nan 0.000 0.521 27 F N 1.031 120.973 119.950 -0.013 0.000 2.572 27 F HA 0.382 4.910 4.527 0.000 0.000 0.370 27 F C 1.315 177.060 175.800 -0.092 0.000 1.103 27 F CA 0.979 58.952 58.000 -0.044 0.000 1.286 27 F CB 0.543 39.513 39.000 -0.050 0.000 1.105 27 F HN 0.309 nan 8.300 nan 0.000 0.583 28 G N 4.179 112.416 108.800 -0.939 0.000 2.199 28 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 28 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 28 G C 0.302 174.991 174.900 -0.353 0.000 0.982 28 G CA -0.085 44.656 45.100 -0.599 0.000 0.632 28 G HN 0.690 nan 8.290 nan 0.000 0.529 29 R N 0.802 121.141 120.500 -0.269 0.000 2.357 29 R HA 0.476 4.816 4.340 0.000 0.000 0.296 29 R C 0.191 176.421 176.300 -0.116 0.000 1.052 29 R CA -0.218 55.785 56.100 -0.163 0.000 0.988 29 R CB 0.730 30.980 30.300 -0.083 0.000 1.025 29 R HN 0.354 nan 8.270 nan 0.000 0.469 30 K N 1.987 122.365 120.400 -0.036 0.000 2.234 30 K HA 0.331 4.651 4.320 0.000 0.000 0.277 30 K C -0.097 176.586 176.600 0.138 0.000 1.038 30 K CA -0.602 55.694 56.287 0.015 0.000 0.888 30 K CB 1.550 34.082 32.500 0.052 0.000 1.091 30 K HN 0.405 nan 8.250 nan 0.000 0.467 31 V N -0.731 119.259 119.914 0.127 0.000 2.769 31 V HA 0.800 4.920 4.120 0.000 0.000 0.312 31 V C -0.446 175.685 176.094 0.061 0.000 1.061 31 V CA -1.186 61.175 62.300 0.102 0.000 0.931 31 V CB 1.683 33.545 31.823 0.065 0.000 1.010 31 V HN 0.752 nan 8.190 nan 0.000 0.433 32 A N 5.090 127.933 122.820 0.039 0.000 2.260 32 A HA 0.849 5.169 4.320 0.000 0.000 0.308 32 A C -0.291 177.291 177.584 -0.003 0.000 1.254 32 A CA -0.580 51.464 52.037 0.011 0.000 0.874 32 A CB 0.031 19.040 19.000 0.016 0.000 1.153 32 A HN 0.854 nan 8.150 nan 0.000 0.527 33 I N 1.151 121.709 120.570 -0.021 0.000 2.863 33 I HA 0.290 4.460 4.170 0.000 0.000 0.311 33 I C -0.224 175.923 176.117 0.049 0.000 1.026 33 I CA -0.744 60.574 61.300 0.030 0.000 1.077 33 I CB 1.909 39.943 38.000 0.056 0.000 1.262 33 I HN 0.594 nan 8.210 nan 0.000 0.461 34 D N 3.120 123.552 120.400 0.054 0.000 2.485 34 D HA 0.305 4.945 4.640 0.000 0.000 0.221 34 D C 0.770 177.049 176.300 -0.035 0.000 1.112 34 D CA -0.161 53.836 54.000 -0.004 0.000 0.911 34 D CB 1.546 42.353 40.800 0.011 0.000 1.019 34 D HN 0.685 nan 8.370 nan 0.000 0.516 35 A N 3.167 125.879 122.820 -0.179 0.000 1.884 35 A HA -0.233 4.087 4.320 0.000 0.000 0.219 35 A C 2.240 179.690 177.584 -0.223 0.000 1.197 35 A CA 1.823 53.627 52.037 -0.389 0.000 0.637 35 A CB -0.452 17.773 19.000 -1.293 0.000 0.827 35 A HN 0.585 nan 8.150 nan 0.000 0.450 36 S N -0.614 114.979 115.700 -0.178 0.000 2.456 36 S HA -0.359 4.111 4.470 0.000 0.000 0.232 36 S C 2.043 176.654 174.600 0.017 0.000 1.046 36 S CA 2.100 60.285 58.200 -0.026 0.000 1.175 36 S CB -0.682 62.512 63.200 -0.010 0.000 1.129 36 S HN 0.684 nan 8.310 nan 0.000 0.420 37 M N 1.571 121.180 119.600 0.014 0.000 2.108 37 M HA -0.210 4.270 4.480 0.000 0.000 0.257 37 M C 2.041 178.350 176.300 0.015 0.000 1.071 37 M CA 1.938 57.277 55.300 0.065 0.000 1.093 37 M CB -0.446 32.183 32.600 0.047 0.000 1.345 37 M HN 0.266 nan 8.290 nan 0.000 0.403 38 S N 1.144 116.813 115.700 -0.052 0.000 2.354 38 S HA -0.177 4.293 4.470 0.000 0.000 0.219 38 S C 1.755 176.165 174.600 -0.315 0.000 1.035 38 S CA 1.911 59.991 58.200 -0.199 0.000 1.037 38 S CB -0.666 62.570 63.200 0.060 0.000 0.956 38 S HN 0.588 nan 8.310 nan 0.000 0.428 39 I N 0.380 121.012 120.570 0.104 0.000 2.185 39 I HA -0.283 3.887 4.170 0.000 0.000 0.246 39 I C 2.353 178.602 176.117 0.221 0.000 1.088 39 I CA 1.831 63.330 61.300 0.332 0.000 1.347 39 I CB -0.480 37.639 38.000 0.198 0.000 1.041 39 I HN 0.316 nan 8.210 nan 0.000 0.415 40 Y N 1.813 122.094 120.300 -0.031 0.000 2.114 40 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 40 Y C 2.661 178.501 175.900 -0.101 0.000 1.143 40 Y CA 1.912 59.990 58.100 -0.036 0.000 1.135 40 Y CB -0.716 37.716 38.460 -0.047 0.000 0.980 40 Y HN 0.090 nan 8.280 nan 0.000 0.499 41 Q N -0.188 119.349 119.800 -0.439 0.000 2.133 41 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 41 Q C 1.956 177.668 176.000 -0.480 0.000 0.991 41 Q CA 2.726 58.180 55.803 -0.582 0.000 0.867 41 Q CB -0.708 27.658 28.738 -0.620 0.000 0.911 41 Q HN 0.574 nan 8.270 nan 0.000 0.417 42 F N -0.695 119.208 119.950 -0.078 0.000 2.134 42 F HA -0.138 4.389 4.527 0.000 0.000 0.299 42 F C 1.929 177.699 175.800 -0.049 0.000 1.097 42 F CA 0.774 58.752 58.000 -0.036 0.000 1.264 42 F CB -0.731 38.275 39.000 0.010 0.000 1.001 42 F HN 0.054 nan 8.300 nan 0.000 0.479 43 L N 0.033 121.313 121.223 0.095 0.000 1.961 43 L HA -0.126 4.214 4.340 0.000 0.000 0.210 43 L C 1.959 178.791 176.870 -0.064 0.000 1.072 43 L CA 1.022 55.891 54.840 0.048 0.000 0.749 43 L CB -1.133 40.976 42.059 0.084 0.000 0.889 43 L HN 0.164 nan 8.230 nan 0.000 0.432 61 T N 0.413 115.025 114.554 0.096 0.000 3.043 61 T HA 0.199 4.549 4.350 0.000 0.000 0.272 61 T C 2.013 176.731 174.700 0.030 0.000 0.990 61 T CA 0.405 62.552 62.100 0.079 0.000 0.897 61 T CB 0.280 69.062 68.868 -0.144 0.000 1.111 61 T HN 0.509 nan 8.240 nan 0.000 0.529 62 S N 2.151 117.922 115.700 0.119 0.000 2.368 62 S HA -0.173 4.297 4.470 0.000 0.000 0.225 62 S C 1.996 176.654 174.600 0.096 0.000 1.030 62 S CA 1.339 59.585 58.200 0.077 0.000 0.999 62 S CB -0.462 62.806 63.200 0.114 0.000 0.844 62 S HN 0.775 nan 8.310 nan 0.000 0.459 63 H N 1.142 120.245 119.070 0.056 0.000 2.539 63 H HA 0.034 4.590 4.556 0.000 0.000 0.292 63 H C 1.373 176.676 175.328 -0.043 0.000 1.069 63 H CA 1.013 57.115 56.048 0.091 0.000 1.244 63 H CB -0.466 29.386 29.762 0.150 0.000 1.365 63 H HN 0.398 nan 8.280 nan 0.000 0.575 64 L N -1.110 119.810 121.223 -0.504 0.000 2.854 64 L HA 0.126 4.466 4.340 0.000 0.000 0.249 64 L C 2.612 179.312 176.870 -0.284 0.000 1.091 64 L CA 0.177 54.751 54.840 -0.443 0.000 0.935 64 L CB -0.033 41.700 42.059 -0.543 0.000 1.367 64 L HN 0.093 nan 8.230 nan 0.000 0.524 65 M N 1.007 120.457 119.600 -0.250 0.000 2.065 65 M HA -0.136 4.344 4.480 0.000 0.000 0.259 65 M C 1.994 178.143 176.300 -0.252 0.000 1.069 65 M CA 2.541 57.722 55.300 -0.198 0.000 1.110 65 M CB -0.445 32.055 32.600 -0.166 0.000 1.328 65 M HN 0.285 nan 8.290 nan 0.000 0.405 66 G N 0.231 108.794 108.800 -0.394 0.000 2.408 66 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 66 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 66 G C 1.381 175.790 174.900 -0.819 0.000 1.150 66 G CA 0.457 45.204 45.100 -0.589 0.000 0.776 66 G HN 0.384 nan 8.290 nan 0.000 0.542 67 M N -0.481 118.567 119.600 -0.920 0.000 2.446 67 M HA 0.113 4.593 4.480 0.000 0.000 0.263 67 M C 1.740 177.980 176.300 -0.100 0.000 1.066 67 M CA 0.514 55.485 55.300 -0.547 0.000 1.087 67 M CB -0.579 31.782 32.600 -0.398 0.000 1.406 67 M HN 0.289 nan 8.290 nan 0.000 0.459 68 F N -0.530 119.295 119.950 -0.208 0.000 2.231 68 F HA -0.029 4.498 4.527 0.000 0.000 0.267 68 F C 2.050 177.923 175.800 0.121 0.000 1.108 68 F CA 0.730 58.714 58.000 -0.025 0.000 1.098 68 F CB -1.184 37.793 39.000 -0.040 0.000 1.088 68 F HN 0.035 nan 8.300 nan 0.000 0.541 69 Y N 1.034 121.304 120.300 -0.050 0.000 1.967 69 Y HA -0.440 4.110 4.550 0.000 0.000 0.255 69 Y C 2.747 178.586 175.900 -0.102 0.000 1.197 69 Y CA 1.327 59.351 58.100 -0.127 0.000 1.088 69 Y CB -0.500 37.979 38.460 0.032 0.000 0.917 69 Y HN 0.075 nan 8.280 nan 0.000 0.497 70 R N -0.217 120.389 120.500 0.176 0.000 2.133 70 R HA -0.185 4.155 4.340 0.000 0.000 0.245 70 R C 2.018 178.388 176.300 0.117 0.000 1.137 70 R CA 2.041 58.237 56.100 0.160 0.000 0.947 70 R CB -1.896 28.553 30.300 0.247 0.000 0.865 70 R HN 0.364 nan 8.270 nan 0.000 0.437 71 T N 1.743 116.371 114.554 0.123 0.000 2.929 71 T HA -0.014 4.336 4.350 0.000 0.000 0.271 71 T C 2.009 176.716 174.700 0.012 0.000 1.085 71 T CA 0.920 63.092 62.100 0.120 0.000 1.125 71 T CB -0.117 68.878 68.868 0.211 0.000 0.874 71 T HN 0.183 nan 8.240 nan 0.000 0.494 72 I N 0.414 120.937 120.570 -0.078 0.000 2.233 72 I HA -0.085 4.085 4.170 0.000 0.000 0.243 72 I C 2.816 178.891 176.117 -0.070 0.000 1.093 72 I CA 1.031 62.249 61.300 -0.137 0.000 1.380 72 I CB -0.281 37.550 38.000 -0.282 0.000 1.067 72 I HN 0.092 nan 8.210 nan 0.000 0.413 73 R N 0.935 121.411 120.500 -0.041 0.000 2.081 73 R HA -0.158 4.182 4.340 0.000 0.000 0.235 73 R C 2.343 178.647 176.300 0.006 0.000 1.131 73 R CA 1.503 57.595 56.100 -0.013 0.000 0.960 73 R CB -0.099 30.209 30.300 0.014 0.000 0.856 73 R HN 0.262 nan 8.270 nan 0.000 0.436 74 M N -0.481 119.130 119.600 0.018 0.000 2.279 74 M HA -0.169 4.311 4.480 0.000 0.000 0.264 74 M C 1.924 178.214 176.300 -0.016 0.000 1.062 74 M CA 1.171 56.477 55.300 0.010 0.000 1.099 74 M CB -0.005 32.606 32.600 0.018 0.000 1.394 74 M HN 0.217 nan 8.290 nan 0.000 0.426 75 M N -0.419 119.170 119.600 -0.018 0.000 2.216 75 M HA -0.067 4.413 4.480 0.000 0.000 0.264 75 M C 1.778 178.057 176.300 -0.035 0.000 1.080 75 M CA 1.477 56.754 55.300 -0.039 0.000 1.153 75 M CB -1.090 31.499 32.600 -0.018 0.000 1.356 75 M HN 0.235 nan 8.290 nan 0.000 0.432 76 E N 0.539 120.729 120.200 -0.017 0.000 2.233 76 E HA -0.222 4.129 4.350 0.000 0.000 0.199 76 E C 0.920 177.548 176.600 0.048 0.000 1.004 76 E CA 1.188 57.591 56.400 0.005 0.000 0.819 76 E CB -0.343 29.351 29.700 -0.010 0.000 0.738 76 E HN 0.524 nan 8.360 nan 0.000 0.478 77 N N -1.319 117.410 118.700 0.049 0.000 2.270 77 N HA 0.092 4.832 4.740 0.000 0.000 0.198 77 N C 0.578 176.172 175.510 0.139 0.000 1.117 77 N CA 0.613 53.730 53.050 0.112 0.000 0.845 77 N CB 1.406 39.953 38.487 0.100 0.000 0.980 77 N HN 0.221 nan 8.380 nan 0.000 0.486 78 G N 0.260 109.038 108.800 -0.037 0.000 2.175 78 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 78 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 78 G C 0.014 174.594 174.900 -0.535 0.000 0.982 78 G CA -0.331 44.465 45.100 -0.507 0.000 0.641 78 G HN 0.269 nan 8.290 nan 0.000 0.527 79 I N 1.248 121.674 120.570 -0.240 0.000 2.396 79 I HA 0.259 4.429 4.170 0.000 0.000 0.289 79 I C 0.482 176.469 176.117 -0.216 0.000 1.056 79 I CA -0.059 61.130 61.300 -0.185 0.000 1.365 79 I CB 0.958 38.924 38.000 -0.057 0.000 1.407 79 I HN -0.037 nan 8.210 nan 0.000 0.509 80 K N 8.545 128.761 120.400 -0.306 0.000 2.266 80 K HA 0.336 4.656 4.320 0.000 0.000 0.274 80 K C -2.414 174.276 176.600 0.150 0.000 1.090 80 K CA -1.520 54.525 56.287 -0.403 0.000 0.925 80 K CB 0.700 32.471 32.500 -1.215 0.000 1.225 80 K HN 0.324 nan 8.250 nan 0.000 0.458 81 P HA 0.174 nan 4.420 nan 0.000 0.281 81 P C -0.632 176.734 177.300 0.109 0.000 1.249 81 P CA -0.545 62.639 63.100 0.139 0.000 0.810 81 P CB 1.458 33.063 31.700 -0.158 0.000 1.008 82 V N 3.197 123.042 119.914 -0.115 0.000 2.501 82 V HA 0.165 4.285 4.120 0.000 0.000 0.277 82 V C -0.532 175.462 176.094 -0.167 0.000 1.004 82 V CA -0.587 61.613 62.300 -0.167 0.000 0.862 82 V CB 0.226 32.006 31.823 -0.072 0.000 1.035 82 V HN 0.395 nan 8.190 nan 0.000 0.448 83 Y N 2.904 123.181 120.300 -0.039 0.000 2.497 83 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 83 Y C 0.485 176.290 175.900 -0.159 0.000 1.199 83 Y CA -0.002 58.033 58.100 -0.108 0.000 1.425 83 Y CB 1.042 39.436 38.460 -0.111 0.000 1.291 83 Y HN 0.365 nan 8.280 nan 0.000 0.562 84 V N 4.480 124.339 119.914 -0.091 0.000 2.656 84 V HA 0.444 4.564 4.120 0.000 0.000 0.307 84 V C -0.750 175.130 176.094 -0.357 0.000 1.051 84 V CA -1.258 60.972 62.300 -0.117 0.000 0.893 84 V CB 1.651 33.452 31.823 -0.038 0.000 0.999 84 V HN 0.454 nan 8.190 nan 0.000 0.426 85 F N 0.979 120.953 119.950 0.040 0.000 2.523 85 F HA 0.550 5.077 4.527 0.000 0.000 0.329 85 F C 0.523 176.323 175.800 -0.000 0.000 1.061 85 F CA -0.724 57.286 58.000 0.018 0.000 0.967 85 F CB 1.312 40.317 39.000 0.008 0.000 1.218 85 F HN 0.414 nan 8.300 nan 0.000 0.480 86 D N 0.354 120.859 120.400 0.176 0.000 2.312 86 D HA 0.370 5.010 4.640 0.000 0.000 0.248 86 D C 0.417 176.764 176.300 0.077 0.000 1.086 86 D CA 0.013 54.062 54.000 0.082 0.000 0.948 86 D CB 1.827 42.652 40.800 0.042 0.000 1.162 86 D HN 0.700 nan 8.370 nan 0.000 0.446 87 G N 0.563 109.385 108.800 0.037 0.000 3.198 87 G HA2 0.119 4.079 3.960 0.000 0.000 0.203 87 G HA3 0.119 4.079 3.960 0.000 0.000 0.203 87 G C -0.428 174.476 174.900 0.007 0.000 1.950 87 G CA -0.399 44.714 45.100 0.022 0.000 0.798 87 G HN 0.443 nan 8.290 nan 0.000 0.720 88 K N 2.308 122.708 120.400 -0.001 0.000 2.266 88 K HA 0.412 4.732 4.320 0.000 0.000 0.274 88 K C -2.587 174.006 176.600 -0.012 0.000 1.090 88 K CA -1.547 54.736 56.287 -0.007 0.000 0.925 88 K CB 1.625 34.120 32.500 -0.008 0.000 1.225 88 K HN 0.134 nan 8.250 nan 0.000 0.458 89 P HA -0.001 nan 4.420 nan 0.000 0.267 89 P C -2.234 175.045 177.300 -0.034 0.000 1.201 89 P CA -0.510 62.571 63.100 -0.033 0.000 0.775 89 P CB 0.116 31.788 31.700 -0.046 0.000 0.854 90 P HA 0.219 nan 4.420 nan 0.000 0.325 90 P C -0.413 176.849 177.300 -0.063 0.000 1.298 90 P CA -0.380 62.702 63.100 -0.031 0.000 0.771 90 P CB 0.734 32.439 31.700 0.009 0.000 1.389 91 Q N 0.372 120.145 119.800 -0.044 0.000 2.815 91 Q HA 0.268 4.608 4.340 0.000 0.000 0.235 91 Q C -0.172 175.764 176.000 -0.107 0.000 1.354 91 Q CA 0.229 55.999 55.803 -0.054 0.000 0.953 91 Q CB -1.052 27.674 28.738 -0.020 0.000 1.613 91 Q HN 0.349 nan 8.270 nan 0.000 0.572 92 L N 0.989 122.099 121.223 -0.189 0.000 2.326 92 L HA 0.189 4.529 4.340 0.000 0.000 0.278 92 L C 1.742 178.526 176.870 -0.144 0.000 1.092 92 L CA -0.332 54.328 54.840 -0.299 0.000 0.810 92 L CB 0.367 42.206 42.059 -0.366 0.000 1.153 92 L HN 0.404 nan 8.230 nan 0.000 0.439 93 K N 2.148 122.491 120.400 -0.096 0.000 1.987 93 K HA -0.271 4.049 4.320 0.000 0.000 0.232 93 K C 2.006 178.589 176.600 -0.029 0.000 1.003 93 K CA 2.493 58.767 56.287 -0.021 0.000 1.066 93 K CB -1.716 30.798 32.500 0.023 0.000 0.718 93 K HN 0.894 nan 8.250 nan 0.000 0.477 94 S N -0.023 115.659 115.700 -0.029 0.000 2.465 94 S HA 0.014 4.484 4.470 0.000 0.000 0.241 94 S C 2.243 176.817 174.600 -0.044 0.000 1.000 94 S CA 1.257 59.440 58.200 -0.027 0.000 0.964 94 S CB -1.143 62.042 63.200 -0.025 0.000 0.763 94 S HN 1.024 nan 8.310 nan 0.000 0.512 95 G N 1.892 110.651 108.800 -0.068 0.000 2.639 95 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 95 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 95 G C 1.187 176.056 174.900 -0.051 0.000 1.267 95 G CA 1.024 46.078 45.100 -0.075 0.000 0.801 95 G HN 0.858 nan 8.290 nan 0.000 0.592 96 E N 0.328 120.501 120.200 -0.045 0.000 2.368 96 E HA 0.641 4.991 4.350 0.000 0.000 0.283 96 E C 1.363 177.952 176.600 -0.018 0.000 1.476 96 E CA 0.554 56.937 56.400 -0.029 0.000 1.786 96 E CB -0.517 29.167 29.700 -0.027 0.000 1.518 96 E HN 0.894 nan 8.360 nan 0.000 0.456 97 L N -0.991 120.221 121.223 -0.018 0.000 2.388 97 L HA 0.705 5.045 4.340 0.000 0.000 0.209 97 L C 2.770 179.635 176.870 -0.009 0.000 1.061 97 L CA 1.451 56.285 54.840 -0.010 0.000 0.834 97 L CB -0.885 41.168 42.059 -0.009 0.000 1.029 97 L HN 0.705 nan 8.230 nan 0.000 0.473 98 A N 0.433 123.245 122.820 -0.012 0.000 2.066 98 A HA 0.091 4.411 4.320 0.000 0.000 0.218 98 A C 2.511 180.090 177.584 -0.009 0.000 1.157 98 A CA 1.806 53.837 52.037 -0.010 0.000 0.670 98 A CB -0.809 18.183 19.000 -0.012 0.000 0.804 98 A HN 0.878 nan 8.150 nan 0.000 0.453 99 K N -0.674 119.720 120.400 -0.010 0.000 2.442 99 K HA 0.017 4.337 4.320 0.000 0.000 0.198 99 K C 1.980 178.577 176.600 -0.006 0.000 1.042 99 K CA 1.688 57.969 56.287 -0.009 0.000 0.958 99 K CB -1.360 31.134 32.500 -0.011 0.000 0.766 99 K HN 0.726 nan 8.250 nan 0.000 0.474 100 R N -0.178 120.319 120.500 -0.004 0.000 2.317 100 R HA 0.493 4.834 4.340 0.000 0.000 0.208 100 R C 2.407 178.706 176.300 -0.002 0.000 0.914 100 R CA 1.420 57.519 56.100 -0.002 0.000 1.060 100 R CB -1.090 29.210 30.300 0.001 0.000 1.015 100 R HN 0.730 nan 8.270 nan 0.000 0.498 101 S N -0.456 115.242 115.700 -0.004 0.000 2.564 101 S HA 0.442 4.912 4.470 0.000 0.000 0.231 101 S C 1.345 175.943 174.600 -0.004 0.000 1.067 101 S CA 0.641 58.839 58.200 -0.004 0.000 0.908 101 S CB 0.206 63.403 63.200 -0.004 0.000 0.809 101 S HN 0.806 nan 8.310 nan 0.000 0.491 135 K N 1.988 122.424 120.400 0.060 0.000 2.585 135 K HA 0.078 4.398 4.320 0.000 0.000 0.194 135 K C 1.706 178.332 176.600 0.043 0.000 1.037 135 K CA 1.138 57.432 56.287 0.010 0.000 0.964 135 K CB -0.137 32.350 32.500 -0.022 0.000 0.787 135 K HN 0.355 nan 8.250 nan 0.000 0.488 136 Q N 1.836 121.711 119.800 0.125 0.000 1.975 136 Q HA -0.240 4.100 4.340 0.000 0.000 0.205 136 Q C 1.665 177.771 176.000 0.178 0.000 0.990 136 Q CA 2.425 58.301 55.803 0.122 0.000 0.845 136 Q CB -0.330 28.464 28.738 0.094 0.000 0.913 136 Q HN 0.954 nan 8.270 nan 0.000 0.420 137 H N -1.540 117.518 119.070 -0.020 0.000 2.556 137 H HA 0.108 4.664 4.556 0.000 0.000 0.268 137 H C 1.529 176.964 175.328 0.178 0.000 0.996 137 H CA 0.509 56.556 56.048 -0.002 0.000 1.157 137 H CB 0.035 29.575 29.762 -0.370 0.000 1.355 137 H HN 0.239 nan 8.280 nan 0.000 0.597 138 N N 1.774 120.459 118.700 -0.025 0.000 2.182 138 N HA -0.152 4.588 4.740 0.000 0.000 0.186 138 N C 1.530 177.032 175.510 -0.013 0.000 1.036 138 N CA 1.432 54.465 53.050 -0.028 0.000 0.850 138 N CB -0.019 38.427 38.487 -0.068 0.000 1.010 138 N HN 0.564 nan 8.380 nan 0.000 0.432 139 D N -0.483 119.872 120.400 -0.074 0.000 2.312 139 D HA -0.131 4.509 4.640 0.000 0.000 0.211 139 D C 1.435 177.709 176.300 -0.043 0.000 0.964 139 D CA 0.637 54.554 54.000 -0.137 0.000 0.877 139 D CB -0.382 40.345 40.800 -0.121 0.000 0.924 139 D HN 0.451 nan 8.370 nan 0.000 0.515 140 E N -0.611 119.617 120.200 0.046 0.000 2.463 140 E HA -0.148 4.202 4.350 0.000 0.000 0.201 140 E C 1.842 178.461 176.600 0.032 0.000 1.045 140 E CA 1.080 57.525 56.400 0.075 0.000 0.872 140 E CB -0.206 29.619 29.700 0.208 0.000 0.797 140 E HN 0.765 nan 8.360 nan 0.000 0.538 141 C N 0.501 119.826 119.300 0.043 0.000 2.487 141 C HA 0.211 4.672 4.460 0.000 0.000 0.311 141 C C 2.093 177.122 174.990 0.064 0.000 1.367 141 C CA 0.193 59.237 59.018 0.043 0.000 1.865 141 C CB -0.149 27.658 27.740 0.113 0.000 2.277 141 C HN 0.122 nan 8.230 nan 0.000 0.521 142 K N 0.866 121.265 120.400 -0.002 0.000 2.589 142 K HA -0.010 4.310 4.320 0.000 0.000 0.195 142 K C 1.696 178.287 176.600 -0.015 0.000 1.040 142 K CA 1.477 57.732 56.287 -0.054 0.000 0.950 142 K CB -0.580 31.724 32.500 -0.325 0.000 0.781 142 K HN 0.912 nan 8.250 nan 0.000 0.486 143 H N 0.454 119.523 119.070 -0.001 0.000 2.367 143 H HA 0.183 4.740 4.556 0.000 0.000 0.304 143 H C 1.808 177.150 175.328 0.025 0.000 1.023 143 H CA 0.387 56.436 56.048 0.003 0.000 1.342 143 H CB -0.394 29.363 29.762 -0.008 0.000 1.486 143 H HN 0.083 nan 8.280 nan 0.000 0.596 144 L N 0.989 122.225 121.223 0.021 0.000 2.351 144 L HA -0.074 4.266 4.340 0.000 0.000 0.220 144 L C 1.979 178.906 176.870 0.096 0.000 1.127 144 L CA 1.206 56.071 54.840 0.042 0.000 0.786 144 L CB -0.563 41.504 42.059 0.013 0.000 0.914 144 L HN 0.543 nan 8.230 nan 0.000 0.443 145 L N -1.656 119.625 121.223 0.097 0.000 2.056 145 L HA -0.084 4.256 4.340 0.000 0.000 0.202 145 L C 2.517 179.438 176.870 0.085 0.000 1.086 145 L CA 1.155 56.072 54.840 0.129 0.000 0.758 145 L CB -0.947 41.217 42.059 0.176 0.000 0.912 145 L HN 0.347 nan 8.230 nan 0.000 0.446 146 S N 0.662 116.395 115.700 0.055 0.000 2.465 146 S HA -0.149 4.321 4.470 0.000 0.000 0.241 146 S C 1.962 176.583 174.600 0.036 0.000 1.000 146 S CA 1.406 59.622 58.200 0.027 0.000 0.964 146 S CB -1.204 62.002 63.200 0.011 0.000 0.763 146 S HN 0.339 nan 8.310 nan 0.000 0.512 147 L N -0.852 120.401 121.223 0.050 0.000 2.599 147 L HA 0.532 4.872 4.340 0.000 0.000 0.230 147 L C 2.196 179.115 176.870 0.081 0.000 1.141 147 L CA 0.995 55.868 54.840 0.055 0.000 0.877 147 L CB -1.256 40.831 42.059 0.047 0.000 1.009 147 L HN 0.544 nan 8.230 nan 0.000 0.447 148 M N -1.058 118.598 119.600 0.094 0.000 2.300 148 M HA 0.434 4.914 4.480 0.000 0.000 0.313 148 M C 1.359 177.714 176.300 0.091 0.000 0.988 148 M CA 0.629 55.997 55.300 0.113 0.000 1.012 148 M CB 1.084 33.772 32.600 0.146 0.000 1.586 148 M HN 0.462 nan 8.290 nan 0.000 0.562 149 G N 2.518 111.356 108.800 0.063 0.000 2.212 149 G HA2 -0.212 3.748 3.960 0.000 0.000 0.255 149 G HA3 -0.212 3.748 3.960 0.000 0.000 0.255 149 G C -0.296 174.602 174.900 -0.003 0.000 1.062 149 G CA -0.211 44.914 45.100 0.043 0.000 0.815 149 G HN 0.467 nan 8.290 nan 0.000 0.497 150 I N 0.336 120.887 120.570 -0.031 0.000 2.406 150 I HA 0.338 4.508 4.170 0.000 0.000 0.290 150 I C -1.793 174.207 176.117 -0.194 0.000 0.999 150 I CA -2.647 58.570 61.300 -0.137 0.000 1.124 150 I CB 1.955 39.978 38.000 0.038 0.000 1.289 150 I HN -0.125 nan 8.210 nan 0.000 0.441 151 P HA 0.115 nan 4.420 nan 0.000 0.272 151 P C -0.914 176.327 177.300 -0.098 0.000 1.243 151 P CA 0.308 63.206 63.100 -0.338 0.000 0.803 151 P CB 0.237 31.567 31.700 -0.617 0.000 0.974 152 Y N -1.855 118.430 120.300 -0.025 0.000 2.573 152 Y HA 0.586 5.136 4.550 0.000 0.000 0.328 152 Y C -2.025 173.936 175.900 0.102 0.000 1.170 152 Y CA -1.133 57.048 58.100 0.135 0.000 1.078 152 Y CB 0.592 39.200 38.460 0.247 0.000 1.341 152 Y HN 0.311 nan 8.280 nan 0.000 0.459 153 L N 3.077 124.397 121.223 0.162 0.000 2.455 153 L HA 0.646 4.986 4.340 0.000 0.000 0.264 153 L C -1.230 175.739 176.870 0.165 0.000 0.968 153 L CA -1.231 53.674 54.840 0.109 0.000 0.827 153 L CB 2.452 44.541 42.059 0.049 0.000 1.317 153 L HN 0.799 nan 8.230 nan 0.000 0.407 154 D N 2.747 123.209 120.400 0.104 0.000 2.411 154 D HA 0.448 5.088 4.640 0.000 0.000 0.225 154 D C 0.113 176.451 176.300 0.063 0.000 1.156 154 D CA -0.029 54.030 54.000 0.098 0.000 0.874 154 D CB 1.573 42.396 40.800 0.038 0.000 1.034 154 D HN 0.615 nan 8.370 nan 0.000 0.502 155 A N 3.981 126.843 122.820 0.071 0.000 2.462 155 A HA 0.253 4.573 4.320 0.000 0.000 0.243 155 A C -1.299 176.294 177.584 0.015 0.000 1.076 155 A CA -0.848 51.205 52.037 0.027 0.000 0.773 155 A CB 0.392 19.398 19.000 0.010 0.000 1.010 155 A HN 0.270 nan 8.150 nan 0.000 0.493 156 P HA -0.039 nan 4.420 nan 0.000 0.228 156 P C 0.533 177.830 177.300 -0.006 0.000 1.151 156 P CA 1.673 64.771 63.100 -0.004 0.000 0.770 156 P CB 0.368 32.062 31.700 -0.009 0.000 0.786 157 S N -2.717 112.976 115.700 -0.011 0.000 5.911 157 S HA 0.078 4.548 4.470 0.000 0.000 0.134 157 S C -0.754 173.835 174.600 -0.018 0.000 1.400 157 S CA -0.604 57.589 58.200 -0.012 0.000 1.004 157 S CB 0.112 63.305 63.200 -0.012 0.000 1.903 157 S HN -0.075 nan 8.310 nan 0.000 0.620 158 E N 1.693 121.870 120.200 -0.039 0.000 2.180 158 E HA 0.544 4.894 4.350 0.000 0.000 0.283 158 E C 0.729 177.267 176.600 -0.104 0.000 1.061 158 E CA 0.119 56.488 56.400 -0.051 0.000 0.861 158 E CB 1.308 30.992 29.700 -0.026 0.000 1.056 158 E HN 0.510 nan 8.360 nan 0.000 0.407 159 A N 4.653 127.438 122.820 -0.058 0.000 1.851 159 A HA -0.289 4.031 4.320 0.000 0.000 0.216 159 A C 1.796 179.314 177.584 -0.109 0.000 1.195 159 A CA 1.691 53.691 52.037 -0.062 0.000 0.622 159 A CB -0.430 18.549 19.000 -0.035 0.000 0.831 159 A HN 0.781 nan 8.150 nan 0.000 0.444 160 E N -0.476 119.674 120.200 -0.083 0.000 2.164 160 E HA -0.309 4.041 4.350 0.000 0.000 0.206 160 E C 2.194 178.631 176.600 -0.273 0.000 1.032 160 E CA 1.405 57.762 56.400 -0.070 0.000 0.832 160 E CB -0.390 29.361 29.700 0.085 0.000 0.742 160 E HN 0.663 nan 8.360 nan 0.000 0.460 161 A N 0.681 123.109 122.820 -0.653 0.000 1.898 161 A HA -0.138 4.182 4.320 0.000 0.000 0.216 161 A C 2.341 179.695 177.584 -0.384 0.000 1.181 161 A CA 1.512 52.937 52.037 -1.019 0.000 0.620 161 A CB -0.283 17.990 19.000 -1.211 0.000 0.819 161 A HN 0.132 nan 8.150 nan 0.000 0.442 162 S N -0.680 114.875 115.700 -0.242 0.000 2.356 162 S HA -0.197 4.273 4.470 0.000 0.000 0.223 162 S C 1.989 176.543 174.600 -0.076 0.000 1.032 162 S CA 1.337 59.466 58.200 -0.118 0.000 1.005 162 S CB -0.766 62.389 63.200 -0.075 0.000 0.867 162 S HN 0.711 nan 8.310 nan 0.000 0.449 163 C N 1.915 121.173 119.300 -0.071 0.000 2.367 163 C HA -0.174 4.286 4.460 0.000 0.000 0.276 163 C C 3.105 178.083 174.990 -0.019 0.000 1.195 163 C CA 0.797 59.797 59.018 -0.030 0.000 1.756 163 C CB -1.598 26.131 27.740 -0.017 0.000 2.046 163 C HN 0.684 nan 8.230 nan 0.000 0.453 164 A N 0.574 123.381 122.820 -0.021 0.000 1.903 164 A HA -0.114 4.206 4.320 0.000 0.000 0.219 164 A C 2.398 179.986 177.584 0.007 0.000 1.191 164 A CA 2.853 54.900 52.037 0.017 0.000 0.638 164 A CB -1.245 17.802 19.000 0.078 0.000 0.823 164 A HN 0.730 nan 8.150 nan 0.000 0.451 165 A N -0.368 122.441 122.820 -0.019 0.000 1.915 165 A HA -0.200 4.120 4.320 0.000 0.000 0.220 165 A C 2.217 179.803 177.584 0.003 0.000 1.198 165 A CA 1.927 53.958 52.037 -0.009 0.000 0.647 165 A CB -0.750 18.233 19.000 -0.029 0.000 0.825 165 A HN 0.534 nan 8.150 nan 0.000 0.456 166 L N -0.949 120.274 121.223 0.001 0.000 1.961 166 L HA -0.165 4.175 4.340 0.000 0.000 0.209 166 L C 2.507 179.388 176.870 0.018 0.000 1.075 166 L CA 1.433 56.282 54.840 0.014 0.000 0.749 166 L CB -1.048 41.022 42.059 0.019 0.000 0.890 166 L HN 0.251 nan 8.230 nan 0.000 0.433 167 V N 0.447 120.369 119.914 0.014 0.000 2.311 167 V HA -0.385 3.735 4.120 0.000 0.000 0.259 167 V C 2.390 178.487 176.094 0.005 0.000 1.086 167 V CA 2.648 64.951 62.300 0.004 0.000 1.078 167 V CB -1.366 30.447 31.823 -0.017 0.000 0.668 167 V HN 0.627 nan 8.190 nan 0.000 0.452 168 K N -1.141 119.266 120.400 0.011 0.000 2.911 168 K HA 0.678 4.998 4.320 0.000 0.000 0.239 168 K C 0.764 177.373 176.600 0.016 0.000 1.090 168 K CA 0.726 57.021 56.287 0.013 0.000 1.225 168 K CB -0.255 32.257 32.500 0.020 0.000 1.087 168 K HN 0.724 nan 8.250 nan 0.000 0.464 169 A N -1.729 121.102 122.820 0.018 0.000 2.716 169 A HA 0.524 4.844 4.320 0.000 0.000 0.252 169 A C 1.672 179.269 177.584 0.023 0.000 1.144 169 A CA 0.840 52.888 52.037 0.019 0.000 0.995 169 A CB -0.233 18.778 19.000 0.019 0.000 1.252 169 A HN 1.520 nan 8.150 nan 0.000 0.593 170 G N 0.579 109.396 108.800 0.028 0.000 2.220 170 G HA2 -0.351 3.609 3.960 0.000 0.000 0.269 170 G HA3 -0.351 3.609 3.960 0.000 0.000 0.269 170 G C 1.070 175.999 174.900 0.048 0.000 0.977 170 G CA 0.948 46.070 45.100 0.036 0.000 0.634 170 G HN 0.351 nan 8.290 nan 0.000 0.539 171 K N -0.472 119.956 120.400 0.048 0.000 2.362 171 K HA 0.347 4.667 4.320 0.000 0.000 0.200 171 K C 0.898 177.551 176.600 0.089 0.000 1.046 171 K CA 1.066 57.390 56.287 0.062 0.000 0.952 171 K CB 0.212 32.743 32.500 0.051 0.000 0.753 171 K HN 0.645 nan 8.250 nan 0.000 0.466 172 V N -1.148 118.819 119.914 0.088 0.000 3.242 172 V HA 0.096 4.216 4.120 0.000 0.000 0.298 172 V C -0.305 175.871 176.094 0.137 0.000 1.352 172 V CA -0.965 61.406 62.300 0.117 0.000 1.052 172 V CB 1.888 33.773 31.823 0.103 0.000 1.101 172 V HN 0.050 nan 8.190 nan 0.000 0.446 173 Y N 2.973 123.299 120.300 0.044 0.000 2.138 173 Y HA 0.630 5.180 4.550 0.000 0.000 0.286 173 Y C 0.656 176.601 175.900 0.074 0.000 1.115 173 Y CA 1.577 59.710 58.100 0.055 0.000 1.105 173 Y CB 0.055 38.554 38.460 0.065 0.000 1.004 173 Y HN 0.811 nan 8.280 nan 0.000 0.494 174 A N -0.470 122.267 122.820 -0.138 0.000 2.530 174 A HA 0.827 5.147 4.320 0.000 0.000 0.288 174 A C -1.387 176.176 177.584 -0.036 0.000 1.172 174 A CA -0.528 51.386 52.037 -0.205 0.000 0.733 174 A CB 0.552 19.414 19.000 -0.230 0.000 1.320 174 A HN 0.539 nan 8.150 nan 0.000 0.419 175 A N -0.362 122.440 122.820 -0.029 0.000 2.330 175 A HA 0.749 5.069 4.320 0.000 0.000 0.327 175 A C -0.061 177.528 177.584 0.010 0.000 1.155 175 A CA 0.068 52.107 52.037 0.003 0.000 0.803 175 A CB 0.845 19.853 19.000 0.012 0.000 1.208 175 A HN 2.239 nan 8.150 nan 0.000 0.477 176 A N 2.814 125.643 122.820 0.015 0.000 2.316 176 A HA 0.730 5.050 4.320 0.000 0.000 0.324 176 A C 0.113 177.722 177.584 0.041 0.000 1.375 176 A CA -0.223 51.825 52.037 0.020 0.000 0.882 176 A CB 0.163 19.167 19.000 0.006 0.000 1.152 176 A HN 0.879 nan 8.150 nan 0.000 0.512 177 T N 0.097 114.680 114.554 0.049 0.000 2.696 177 T HA 0.470 4.820 4.350 0.000 0.000 0.291 177 T C 0.099 174.842 174.700 0.070 0.000 1.095 177 T CA -0.487 61.647 62.100 0.057 0.000 1.026 177 T CB 1.319 70.223 68.868 0.060 0.000 1.390 177 T HN 0.400 nan 8.240 nan 0.000 0.513 178 E N 0.256 120.500 120.200 0.073 0.000 2.490 178 E HA 0.188 4.538 4.350 0.000 0.000 0.209 178 E C -0.672 175.968 176.600 0.067 0.000 0.971 178 E CA 0.228 56.683 56.400 0.091 0.000 0.988 178 E CB 0.323 30.077 29.700 0.089 0.000 1.029 178 E HN 0.436 nan 8.360 nan 0.000 0.496 179 D N 1.157 121.591 120.400 0.057 0.000 2.274 179 D HA 0.141 4.781 4.640 0.000 0.000 0.239 179 D C 1.317 177.625 176.300 0.014 0.000 1.104 179 D CA -0.244 53.783 54.000 0.046 0.000 0.840 179 D CB 1.092 41.941 40.800 0.082 0.000 1.100 179 D HN -0.208 nan 8.370 nan 0.000 0.477 180 M N 1.073 120.640 119.600 -0.054 0.000 2.623 180 M HA -0.125 4.355 4.480 0.000 0.000 0.258 180 M C 0.745 177.000 176.300 -0.075 0.000 1.067 180 M CA 0.820 56.041 55.300 -0.132 0.000 1.068 180 M CB -0.482 31.991 32.600 -0.213 0.000 1.409 180 M HN 0.322 nan 8.290 nan 0.000 0.504 181 D N 0.811 121.211 120.400 0.001 0.000 2.204 181 D HA -0.216 4.424 4.640 0.000 0.000 0.189 181 D C 2.039 178.413 176.300 0.123 0.000 1.006 181 D CA 1.658 55.683 54.000 0.042 0.000 0.855 181 D CB -0.634 40.354 40.800 0.314 0.000 0.946 181 D HN 0.391 nan 8.370 nan 0.000 0.448 182 C N 0.515 119.961 119.300 0.243 0.000 2.382 182 C HA -0.216 4.244 4.460 0.000 0.000 0.274 182 C C 2.972 178.059 174.990 0.161 0.000 1.180 182 C CA 0.537 59.708 59.018 0.254 0.000 1.799 182 C CB -1.321 26.495 27.740 0.126 0.000 2.094 182 C HN 0.394 nan 8.230 nan 0.000 0.468 183 L N 0.555 121.810 121.223 0.054 0.000 2.046 183 L HA -0.144 4.196 4.340 0.000 0.000 0.208 183 L C 2.861 179.788 176.870 0.095 0.000 1.077 183 L CA 2.176 57.047 54.840 0.052 0.000 0.747 183 L CB -1.180 40.897 42.059 0.030 0.000 0.896 183 L HN 0.586 nan 8.230 nan 0.000 0.432 184 T N -2.394 112.114 114.554 -0.077 0.000 2.708 184 T HA -0.217 4.133 4.350 0.000 0.000 0.266 184 T C 1.525 176.077 174.700 -0.247 0.000 1.037 184 T CA 1.081 62.952 62.100 -0.383 0.000 1.146 184 T CB -0.765 67.395 68.868 -1.180 0.000 0.865 184 T HN 0.085 nan 8.240 nan 0.000 0.435 185 F N 2.526 122.473 119.950 -0.005 0.000 2.664 185 F HA 0.302 4.829 4.527 0.000 0.000 0.297 185 F C 2.134 177.956 175.800 0.037 0.000 1.164 185 F CA 0.329 58.370 58.000 0.068 0.000 1.472 185 F CB -0.864 38.189 39.000 0.088 0.000 1.108 185 F HN 0.550 nan 8.300 nan 0.000 0.596 186 G N -0.634 108.260 108.800 0.157 0.000 2.176 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 186 G C 0.524 175.466 174.900 0.070 0.000 0.986 186 G CA 0.207 45.365 45.100 0.096 0.000 0.643 186 G HN 0.460 nan 8.290 nan 0.000 0.522 187 S N 1.658 117.411 115.700 0.088 0.000 2.525 187 S HA 0.428 4.898 4.470 0.000 0.000 0.285 187 S C 0.205 174.815 174.600 0.015 0.000 1.283 187 S CA -0.142 58.087 58.200 0.048 0.000 1.072 187 S CB 1.254 64.488 63.200 0.058 0.000 0.867 187 S HN 0.239 nan 8.310 nan 0.000 0.492 188 P HA 0.040 nan 4.420 nan 0.000 0.220 188 P C -0.229 177.087 177.300 0.027 0.000 1.152 188 P CA 0.626 63.728 63.100 0.002 0.000 0.812 188 P CB 0.066 31.761 31.700 -0.008 0.000 0.792 189 V N 1.294 121.187 119.914 -0.035 0.000 2.577 189 V HA 0.391 4.511 4.120 0.000 0.000 0.303 189 V C -0.549 175.502 176.094 -0.072 0.000 1.042 189 V CA -0.860 61.394 62.300 -0.077 0.000 0.872 189 V CB 2.219 33.865 31.823 -0.295 0.000 0.998 189 V HN -0.105 nan 8.190 nan 0.000 0.423 190 L N 5.607 126.824 121.223 -0.011 0.000 2.385 190 L HA 0.777 5.117 4.340 0.000 0.000 0.273 190 L C -0.745 176.165 176.870 0.067 0.000 0.990 190 L CA -0.413 54.450 54.840 0.038 0.000 0.821 190 L CB 1.850 43.949 42.059 0.067 0.000 1.279 190 L HN 0.708 nan 8.230 nan 0.000 0.412 191 M N 5.366 124.980 119.600 0.022 0.000 2.167 191 M HA 0.566 5.046 4.480 0.000 0.000 0.333 191 M C -0.493 175.792 176.300 -0.024 0.000 1.030 191 M CA -0.402 54.882 55.300 -0.027 0.000 0.963 191 M CB 1.666 34.201 32.600 -0.109 0.000 1.589 191 M HN 0.488 nan 8.290 nan 0.000 0.431 192 R N 1.515 121.974 120.500 -0.070 0.000 2.532 192 R HA 0.513 4.853 4.340 0.000 0.000 0.295 192 R C -0.203 176.013 176.300 -0.141 0.000 0.968 192 R CA -0.663 55.390 56.100 -0.078 0.000 0.916 192 R CB 1.090 31.335 30.300 -0.092 0.000 1.124 192 R HN 0.939 nan 8.270 nan 0.000 0.463 193 H N -0.415 118.667 119.070 0.020 0.000 3.628 193 H HA -0.144 4.412 4.556 0.000 0.000 0.173 193 H C 1.006 176.334 175.328 -0.000 0.000 0.941 193 H CA 0.350 56.406 56.048 0.013 0.000 1.224 193 H CB -0.691 29.081 29.762 0.018 0.000 0.992 193 H HN 0.358 nan 8.280 nan 0.000 0.383 194 L N 2.265 123.535 121.223 0.077 0.000 2.642 194 L HA -0.005 4.335 4.340 0.000 0.000 0.236 194 L C 1.870 178.790 176.870 0.083 0.000 1.169 194 L CA 2.248 57.099 54.840 0.017 0.000 0.851 194 L CB -0.046 41.977 42.059 -0.059 0.000 0.968 194 L HN 0.473 nan 8.230 nan 0.000 0.453 195 T N -3.756 110.868 114.554 0.117 0.000 3.145 195 T HA 0.568 4.918 4.350 0.000 0.000 0.281 195 T C 0.725 175.518 174.700 0.154 0.000 1.003 195 T CA 0.080 62.284 62.100 0.173 0.000 0.901 195 T CB -0.151 68.809 68.868 0.154 0.000 1.112 195 T HN 0.265 nan 8.240 nan 0.000 0.535 196 A N 1.505 124.392 122.820 0.110 0.000 2.386 196 A HA 0.631 4.951 4.320 0.000 0.000 0.246 196 A C 0.729 178.381 177.584 0.115 0.000 1.089 196 A CA -0.379 51.704 52.037 0.076 0.000 0.790 196 A CB 0.133 19.156 19.000 0.037 0.000 1.042 196 A HN 0.410 nan 8.150 nan 0.000 0.497 197 S N -0.617 115.143 115.700 0.100 0.000 2.572 197 S HA 0.121 4.591 4.470 0.000 0.000 0.279 197 S C 1.043 175.702 174.600 0.098 0.000 1.341 197 S CA 0.041 58.314 58.200 0.122 0.000 1.043 197 S CB 0.156 63.419 63.200 0.105 0.000 0.887 197 S HN 0.616 nan 8.310 nan 0.000 0.516 198 E N 3.247 123.511 120.200 0.107 0.000 2.171 198 E HA -0.119 4.231 4.350 0.000 0.000 0.197 198 E C 1.968 178.604 176.600 0.059 0.000 0.997 198 E CA 1.642 58.086 56.400 0.074 0.000 0.810 198 E CB -0.486 29.249 29.700 0.059 0.000 0.738 198 E HN 0.650 nan 8.360 nan 0.000 0.467 199 A N 1.719 124.579 122.820 0.066 0.000 1.823 199 A HA -0.127 4.193 4.320 0.000 0.000 0.214 199 A C 0.702 178.311 177.584 0.041 0.000 1.227 199 A CA 0.730 52.798 52.037 0.052 0.000 0.616 199 A CB -0.382 18.652 19.000 0.056 0.000 0.874 199 A HN -0.007 nan 8.150 nan 0.000 0.455 200 K N 1.696 122.118 120.400 0.037 0.000 2.196 200 K HA -0.084 4.236 4.320 0.000 0.000 0.254 200 K C -0.050 176.567 176.600 0.028 0.000 1.303 200 K CA 0.513 56.813 56.287 0.021 0.000 1.306 200 K CB -0.395 32.108 32.500 0.004 0.000 0.803 200 K HN 0.485 nan 8.250 nan 0.000 0.469 201 K N 1.998 122.416 120.400 0.030 0.000 2.773 201 K HA -0.048 4.272 4.320 0.000 0.000 0.222 201 K C 0.081 176.710 176.600 0.047 0.000 0.985 201 K CA -0.012 56.297 56.287 0.038 0.000 1.126 201 K CB -0.264 32.256 32.500 0.034 0.000 0.919 201 K HN 0.178 nan 8.250 nan 0.000 0.487 202 L N 2.116 123.367 121.223 0.046 0.000 2.455 202 L HA 0.076 4.416 4.340 0.000 0.000 0.272 202 L C -1.853 175.092 176.870 0.124 0.000 1.174 202 L CA -1.369 53.517 54.840 0.076 0.000 0.869 202 L CB -0.526 41.547 42.059 0.024 0.000 1.130 202 L HN 0.055 nan 8.230 nan 0.000 0.474 203 P HA 0.337 nan 4.420 nan 0.000 0.276 203 P C -0.578 176.803 177.300 0.136 0.000 1.261 203 P CA -0.743 62.429 63.100 0.120 0.000 0.800 203 P CB 0.593 32.349 31.700 0.092 0.000 1.066 204 I N -1.704 118.910 120.570 0.073 0.000 2.581 204 I HA 0.318 4.488 4.170 0.000 0.000 0.288 204 I C -0.153 175.898 176.117 -0.109 0.000 1.047 204 I CA -0.219 61.056 61.300 -0.041 0.000 1.374 204 I CB 0.560 38.456 38.000 -0.173 0.000 1.423 204 I HN 0.248 nan 8.210 nan 0.000 0.549 205 Q N 4.952 124.566 119.800 -0.309 0.000 2.372 205 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 205 Q C -0.924 174.886 176.000 -0.317 0.000 0.993 205 Q CA -0.487 55.109 55.803 -0.344 0.000 0.854 205 Q CB 0.867 29.329 28.738 -0.461 0.000 1.231 205 Q HN 0.785 nan 8.270 nan 0.000 0.462 206 E N 2.800 122.803 120.200 -0.328 0.000 2.242 206 E HA 0.382 4.732 4.350 0.000 0.000 0.275 206 E C -1.271 174.936 176.600 -0.655 0.000 1.002 206 E CA -0.438 55.775 56.400 -0.312 0.000 0.841 206 E CB 1.018 30.623 29.700 -0.159 0.000 1.109 206 E HN 0.432 nan 8.360 nan 0.000 0.394 207 F N 1.195 120.956 119.950 -0.314 0.000 2.561 207 F HA 0.261 4.788 4.527 0.000 0.000 0.313 207 F C -0.234 175.348 175.800 -0.363 0.000 1.126 207 F CA -0.753 57.082 58.000 -0.275 0.000 0.918 207 F CB 1.504 40.422 39.000 -0.138 0.000 1.199 207 F HN 0.360 nan 8.300 nan 0.000 0.444 208 H N 5.224 124.363 119.070 0.115 0.000 2.595 208 H HA 0.228 4.785 4.556 0.000 0.000 0.313 208 H C 0.794 176.110 175.328 -0.019 0.000 1.023 208 H CA -0.497 55.566 56.048 0.025 0.000 1.218 208 H CB 1.992 31.753 29.762 -0.002 0.000 1.403 208 H HN 0.679 nan 8.280 nan 0.000 0.477 209 L N 3.652 124.905 121.223 0.050 0.000 2.013 209 L HA -0.218 4.122 4.340 0.000 0.000 0.212 209 L C 2.135 178.929 176.870 -0.127 0.000 1.073 209 L CA 2.184 56.960 54.840 -0.107 0.000 0.753 209 L CB -0.486 41.514 42.059 -0.099 0.000 0.890 209 L HN 0.600 nan 8.230 nan 0.000 0.432 210 S N -1.515 114.153 115.700 -0.052 0.000 2.584 210 S HA -0.170 4.300 4.470 0.000 0.000 0.240 210 S C 1.954 176.524 174.600 -0.050 0.000 0.975 210 S CA 0.976 59.140 58.200 -0.060 0.000 0.949 210 S CB -0.438 62.735 63.200 -0.046 0.000 0.761 210 S HN 0.520 nan 8.310 nan 0.000 0.536 211 R N 0.808 121.295 120.500 -0.022 0.000 2.195 211 R HA 0.472 4.812 4.340 0.000 0.000 0.197 211 R C 1.855 178.134 176.300 -0.035 0.000 0.990 211 R CA 0.502 56.598 56.100 -0.006 0.000 1.048 211 R CB -0.642 29.692 30.300 0.057 0.000 0.997 211 R HN 0.444 nan 8.270 nan 0.000 0.502 212 I N 0.560 121.080 120.570 -0.082 0.000 2.113 212 I HA -0.287 3.884 4.170 0.000 0.000 0.238 212 I C 1.759 177.762 176.117 -0.190 0.000 1.070 212 I CA 1.412 62.619 61.300 -0.155 0.000 1.332 212 I CB -0.245 37.546 38.000 -0.348 0.000 1.044 212 I HN 0.142 nan 8.210 nan 0.000 0.402 213 L N 0.488 121.551 121.223 -0.266 0.000 2.089 213 L HA -0.333 4.007 4.340 0.000 0.000 0.213 213 L C 3.158 179.977 176.870 -0.084 0.000 1.079 213 L CA 2.052 56.780 54.840 -0.187 0.000 0.758 213 L CB -1.421 40.537 42.059 -0.168 0.000 0.891 213 L HN 0.423 nan 8.230 nan 0.000 0.433 214 Q N 0.272 120.031 119.800 -0.068 0.000 1.975 214 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 214 Q C 2.082 178.070 176.000 -0.020 0.000 0.990 214 Q CA 1.936 57.717 55.803 -0.035 0.000 0.845 214 Q CB -0.850 27.871 28.738 -0.028 0.000 0.913 214 Q HN 0.541 nan 8.270 nan 0.000 0.420 215 E N 0.742 120.933 120.200 -0.015 0.000 2.017 215 E HA -0.080 4.270 4.350 0.000 0.000 0.193 215 E C 2.108 178.714 176.600 0.010 0.000 0.997 215 E CA 1.229 57.630 56.400 0.001 0.000 0.804 215 E CB -0.450 29.256 29.700 0.010 0.000 0.757 215 E HN 0.649 nan 8.360 nan 0.000 0.448 216 L N 0.829 122.060 121.223 0.014 0.000 2.651 216 L HA -0.032 4.308 4.340 0.000 0.000 0.236 216 L C 1.093 177.982 176.870 0.033 0.000 1.173 216 L CA 0.495 55.358 54.840 0.039 0.000 0.843 216 L CB -1.285 40.821 42.059 0.079 0.000 0.964 216 L HN 0.212 nan 8.230 nan 0.000 0.454 217 G N 1.823 110.631 108.800 0.014 0.000 2.424 217 G HA2 -0.228 3.732 3.960 0.000 0.000 0.294 217 G HA3 -0.228 3.732 3.960 0.000 0.000 0.294 217 G C -0.187 174.726 174.900 0.022 0.000 0.939 217 G CA 0.819 45.926 45.100 0.012 0.000 1.143 217 G HN 0.449 nan 8.290 nan 0.000 0.507 218 L N -4.278 116.960 121.223 0.026 0.000 2.513 218 L HA 0.836 5.176 4.340 0.000 0.000 0.261 218 L C -0.006 176.889 176.870 0.041 0.000 0.945 218 L CA -0.772 54.096 54.840 0.046 0.000 0.848 218 L CB 0.328 42.436 42.059 0.082 0.000 1.334 218 L HN 0.447 nan 8.230 nan 0.000 0.407 219 N N 0.640 119.366 118.700 0.044 0.000 2.267 219 N HA 0.138 4.878 4.740 0.000 0.000 0.226 219 N C 0.765 176.313 175.510 0.063 0.000 1.314 219 N CA 0.742 53.815 53.050 0.038 0.000 0.887 219 N CB 0.028 38.540 38.487 0.043 0.000 1.120 219 N HN 0.980 nan 8.380 nan 0.000 0.440 220 Q N -0.596 119.230 119.800 0.044 0.000 2.014 220 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 220 Q C 1.856 177.907 176.000 0.084 0.000 0.993 220 Q CA 2.840 58.686 55.803 0.070 0.000 0.850 220 Q CB -0.344 28.416 28.738 0.037 0.000 0.916 220 Q HN 0.856 nan 8.270 nan 0.000 0.417 221 E N -0.290 119.939 120.200 0.048 0.000 2.049 221 E HA -0.289 4.061 4.350 0.000 0.000 0.198 221 E C 2.177 178.813 176.600 0.061 0.000 1.007 221 E CA 1.629 58.046 56.400 0.029 0.000 0.809 221 E CB -0.175 29.619 29.700 0.158 0.000 0.749 221 E HN 0.540 nan 8.360 nan 0.000 0.450 222 Q N -0.435 119.428 119.800 0.105 0.000 2.181 222 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 222 Q C 1.982 178.039 176.000 0.095 0.000 0.980 222 Q CA 1.261 57.129 55.803 0.108 0.000 0.862 222 Q CB -0.209 28.588 28.738 0.099 0.000 0.905 222 Q HN 0.267 nan 8.270 nan 0.000 0.429 223 F N 0.559 120.467 119.950 -0.070 0.000 2.206 223 F HA -0.139 4.388 4.527 0.000 0.000 0.298 223 F C 1.868 177.552 175.800 -0.194 0.000 1.090 223 F CA 0.677 58.609 58.000 -0.114 0.000 1.323 223 F CB -0.212 38.715 39.000 -0.122 0.000 1.028 223 F HN -0.208 nan 8.300 nan 0.000 0.492 224 V N 0.647 120.381 119.914 -0.300 0.000 2.231 224 V HA -0.363 3.757 4.120 0.000 0.000 0.248 224 V C 2.295 178.128 176.094 -0.434 0.000 1.054 224 V CA 2.339 64.318 62.300 -0.535 0.000 1.015 224 V CB -0.871 30.573 31.823 -0.630 0.000 0.638 224 V HN 0.280 nan 8.190 nan 0.000 0.444 225 D N -0.224 120.051 120.400 -0.209 0.000 2.149 225 D HA -0.196 4.444 4.640 0.000 0.000 0.194 225 D C 2.058 178.292 176.300 -0.110 0.000 1.001 225 D CA 1.646 55.616 54.000 -0.051 0.000 0.849 225 D CB -0.199 40.655 40.800 0.091 0.000 0.939 225 D HN 0.343 nan 8.370 nan 0.000 0.449 226 L N 0.958 122.068 121.223 -0.187 0.000 2.012 226 L HA -0.195 4.145 4.340 0.000 0.000 0.210 226 L C 2.473 179.167 176.870 -0.293 0.000 1.073 226 L CA 1.646 56.367 54.840 -0.199 0.000 0.748 226 L CB -0.797 41.131 42.059 -0.219 0.000 0.891 226 L HN 0.088 nan 8.230 nan 0.000 0.431 227 C N -0.369 118.606 119.300 -0.542 0.000 2.413 227 C HA -0.171 4.289 4.460 0.000 0.000 0.276 227 C C 2.705 177.525 174.990 -0.282 0.000 1.248 227 C CA 0.940 59.637 59.018 -0.535 0.000 1.742 227 C CB -1.074 26.144 27.740 -0.871 0.000 2.017 227 C HN 0.601 nan 8.230 nan 0.000 0.481 228 I N 1.140 121.590 120.570 -0.201 0.000 2.142 228 I HA -0.208 3.962 4.170 0.000 0.000 0.240 228 I C 2.186 178.351 176.117 0.080 0.000 1.078 228 I CA 1.685 62.980 61.300 -0.010 0.000 1.343 228 I CB -0.576 37.428 38.000 0.006 0.000 1.046 228 I HN 0.310 nan 8.210 nan 0.000 0.405 229 L N -0.060 121.214 121.223 0.086 0.000 2.549 229 L HA -0.132 4.208 4.340 0.000 0.000 0.229 229 L C 2.237 179.141 176.870 0.056 0.000 1.158 229 L CA 0.399 55.321 54.840 0.136 0.000 0.842 229 L CB -0.448 41.690 42.059 0.132 0.000 0.952 229 L HN 0.281 nan 8.230 nan 0.000 0.452 230 L N -0.028 121.191 121.223 -0.007 0.000 2.307 230 L HA 0.262 4.602 4.340 0.000 0.000 0.211 230 L C 0.978 177.846 176.870 -0.003 0.000 1.099 230 L CA 0.932 55.756 54.840 -0.027 0.000 0.816 230 L CB 0.140 42.144 42.059 -0.091 0.000 0.952 230 L HN 0.278 nan 8.230 nan 0.000 0.455 231 G N -0.662 108.147 108.800 0.016 0.000 2.327 231 G HA2 -0.058 3.902 3.960 0.000 0.000 0.234 231 G HA3 -0.058 3.902 3.960 0.000 0.000 0.234 231 G C -0.315 174.621 174.900 0.060 0.000 1.884 231 G CA -0.017 45.111 45.100 0.047 0.000 1.132 231 G HN 0.200 nan 8.290 nan 0.000 0.633 232 S N 0.150 115.914 115.700 0.105 0.000 2.592 232 S HA 0.449 4.919 4.470 0.000 0.000 0.271 232 S C 1.345 176.085 174.600 0.233 0.000 1.326 232 S CA 0.396 58.710 58.200 0.189 0.000 1.024 232 S CB 0.691 64.046 63.200 0.259 0.000 0.921 232 S HN 0.608 nan 8.310 nan 0.000 0.527 233 D N 2.263 122.864 120.400 0.334 0.000 2.325 233 D HA 0.013 4.653 4.640 0.000 0.000 0.225 233 D C 0.332 176.716 176.300 0.141 0.000 1.096 233 D CA 0.243 54.363 54.000 0.200 0.000 0.844 233 D CB -0.175 40.702 40.800 0.129 0.000 0.925 233 D HN 0.611 nan 8.370 nan 0.000 0.513 234 Y N 0.904 121.217 120.300 0.022 0.000 2.539 234 Y HA 0.167 4.718 4.550 0.000 0.000 0.284 234 Y C 1.472 177.360 175.900 -0.019 0.000 1.134 234 Y CA -0.717 57.356 58.100 -0.045 0.000 1.251 234 Y CB 0.281 38.632 38.460 -0.181 0.000 1.260 234 Y HN 0.238 nan 8.280 nan 0.000 0.528 235 C N 0.217 119.634 119.300 0.195 0.000 3.090 235 C HA 0.588 5.048 4.460 0.000 0.000 0.305 235 C C -0.528 174.592 174.990 0.217 0.000 1.292 235 C CA -1.291 57.822 59.018 0.158 0.000 1.482 235 C CB 1.364 29.156 27.740 0.085 0.000 1.897 235 C HN 0.405 nan 8.230 nan 0.000 0.469 236 E N 2.300 122.655 120.200 0.258 0.000 2.415 236 E HA 0.309 4.659 4.350 0.000 0.000 0.263 236 E C 0.424 177.252 176.600 0.380 0.000 0.995 236 E CA 0.496 57.045 56.400 0.248 0.000 0.915 236 E CB 0.588 30.399 29.700 0.186 0.000 0.951 236 E HN 0.933 nan 8.360 nan 0.000 0.449 237 S N 3.460 119.303 115.700 0.239 0.000 2.596 237 S HA 0.342 4.812 4.470 0.000 0.000 0.262 237 S C 0.679 175.317 174.600 0.063 0.000 1.218 237 S CA -0.924 57.426 58.200 0.251 0.000 0.998 237 S CB 0.544 63.827 63.200 0.138 0.000 1.060 237 S HN 0.714 nan 8.310 nan 0.000 0.552 238 I N 0.776 121.336 120.570 -0.017 0.000 2.359 238 I HA 0.395 4.565 4.170 0.000 0.000 0.284 238 I C 1.133 177.181 176.117 -0.115 0.000 1.018 238 I CA -0.933 60.242 61.300 -0.209 0.000 1.173 238 I CB 0.840 38.642 38.000 -0.329 0.000 1.326 238 I HN 0.562 nan 8.210 nan 0.000 0.462 239 R N 4.623 125.054 120.500 -0.114 0.000 2.267 239 R HA -0.197 4.143 4.340 0.000 0.000 0.259 239 R C 1.541 177.804 176.300 -0.062 0.000 1.192 239 R CA 1.496 57.552 56.100 -0.072 0.000 1.013 239 R CB -0.939 29.316 30.300 -0.075 0.000 0.877 239 R HN 0.914 nan 8.270 nan 0.000 0.474 240 G N 1.975 110.725 108.800 -0.083 0.000 2.813 240 G HA2 -0.130 3.830 3.960 0.000 0.000 0.208 240 G HA3 -0.130 3.830 3.960 0.000 0.000 0.208 240 G C 0.553 175.433 174.900 -0.034 0.000 1.395 240 G CA 0.639 45.702 45.100 -0.061 0.000 0.849 240 G HN 0.298 nan 8.290 nan 0.000 0.617 241 I N 1.194 121.750 120.570 -0.024 0.000 2.948 241 I HA 0.416 4.586 4.170 0.000 0.000 0.303 241 I C 0.865 176.985 176.117 0.004 0.000 1.224 241 I CA -0.667 60.632 61.300 -0.001 0.000 1.442 241 I CB -0.622 37.388 38.000 0.017 0.000 1.328 241 I HN 0.250 nan 8.210 nan 0.000 0.578 242 G N 3.657 112.462 108.800 0.009 0.000 2.521 242 G HA2 0.619 4.579 3.960 0.000 0.000 0.323 242 G HA3 0.619 4.579 3.960 0.000 0.000 0.323 242 G C -2.066 172.843 174.900 0.014 0.000 1.211 242 G CA -1.404 43.703 45.100 0.010 0.000 0.979 242 G HN 0.505 nan 8.290 nan 0.000 0.490 243 P HA -0.164 nan 4.420 nan 0.000 0.213 243 P C 1.759 179.070 177.300 0.018 0.000 1.176 243 P CA 1.717 64.825 63.100 0.013 0.000 0.919 243 P CB 0.205 31.914 31.700 0.015 0.000 0.791 244 K N -1.073 119.341 120.400 0.022 0.000 2.148 244 K HA -0.160 4.160 4.320 0.000 0.000 0.204 244 K C 2.329 178.946 176.600 0.028 0.000 1.050 244 K CA 0.959 57.261 56.287 0.026 0.000 0.942 244 K CB -0.147 32.368 32.500 0.025 0.000 0.724 244 K HN -0.230 nan 8.250 nan 0.000 0.446 245 R N 0.776 121.291 120.500 0.025 0.000 2.070 245 R HA -0.036 4.304 4.340 0.000 0.000 0.233 245 R C 1.937 178.259 176.300 0.037 0.000 1.137 245 R CA 1.848 57.965 56.100 0.029 0.000 0.945 245 R CB -0.895 29.418 30.300 0.022 0.000 0.845 245 R HN 0.266 nan 8.270 nan 0.000 0.430 246 A N -0.249 122.591 122.820 0.033 0.000 1.986 246 A HA -0.156 4.164 4.320 0.000 0.000 0.220 246 A C 2.291 179.903 177.584 0.046 0.000 1.171 246 A CA 1.909 53.970 52.037 0.040 0.000 0.640 246 A CB -0.793 18.224 19.000 0.028 0.000 0.811 246 A HN 0.193 nan 8.150 nan 0.000 0.451 247 V N 0.307 120.245 119.914 0.040 0.000 2.216 247 V HA -0.278 3.842 4.120 0.000 0.000 0.242 247 V C 2.412 178.539 176.094 0.056 0.000 1.042 247 V CA 2.238 64.567 62.300 0.048 0.000 0.991 247 V CB -0.818 31.034 31.823 0.048 0.000 0.633 247 V HN 0.653 nan 8.190 nan 0.000 0.449 248 D N -0.145 120.285 120.400 0.050 0.000 2.268 248 D HA -0.241 4.399 4.640 0.000 0.000 0.189 248 D C 1.999 178.340 176.300 0.068 0.000 1.010 248 D CA 2.166 56.194 54.000 0.048 0.000 0.862 248 D CB -0.149 40.676 40.800 0.042 0.000 0.943 248 D HN 0.238 nan 8.370 nan 0.000 0.451 249 L N 1.010 122.293 121.223 0.101 0.000 1.990 249 L HA -0.226 4.114 4.340 0.000 0.000 0.213 249 L C 2.576 179.565 176.870 0.198 0.000 1.072 249 L CA 1.150 56.103 54.840 0.189 0.000 0.755 249 L CB -0.707 41.447 42.059 0.159 0.000 0.889 249 L HN 0.228 nan 8.230 nan 0.000 0.432 250 I N -0.585 120.067 120.570 0.135 0.000 2.423 250 I HA -0.306 3.864 4.170 0.000 0.000 0.254 250 I C 2.508 178.677 176.117 0.087 0.000 1.151 250 I CA 1.360 62.733 61.300 0.122 0.000 1.421 250 I CB -0.982 37.071 38.000 0.088 0.000 1.079 250 I HN 0.530 nan 8.210 nan 0.000 0.431 251 Q N 0.166 120.000 119.800 0.056 0.000 2.170 251 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 251 Q C 1.386 177.368 176.000 -0.030 0.000 0.976 251 Q CA 1.191 57.007 55.803 0.021 0.000 0.858 251 Q CB 0.009 28.758 28.738 0.017 0.000 0.907 251 Q HN 0.148 nan 8.270 nan 0.000 0.433 252 K N -0.366 119.973 120.400 -0.103 0.000 2.478 252 K HA 0.111 4.431 4.320 0.000 0.000 0.205 252 K C -1.146 175.156 176.600 -0.496 0.000 1.033 252 K CA 0.091 56.217 56.287 -0.267 0.000 1.091 252 K CB 0.739 33.044 32.500 -0.325 0.000 0.844 252 K HN 0.071 nan 8.250 nan 0.000 0.507 253 H N -0.038 119.055 119.070 0.037 0.000 2.852 253 H HA 0.175 4.731 4.556 0.000 0.000 0.274 253 H C -0.589 174.769 175.328 0.050 0.000 1.321 253 H CA -0.569 55.504 56.048 0.042 0.000 1.582 253 H CB 1.046 30.836 29.762 0.046 0.000 1.699 253 H HN -0.172 nan 8.280 nan 0.000 0.546 254 K N 1.394 121.871 120.400 0.127 0.000 3.156 254 K HA 0.060 4.380 4.320 0.000 0.000 0.276 254 K C -0.010 176.654 176.600 0.108 0.000 0.852 254 K CA 0.002 56.349 56.287 0.101 0.000 1.083 254 K CB -0.228 32.314 32.500 0.070 0.000 1.018 254 K HN 0.604 nan 8.250 nan 0.000 0.444 255 S N -3.802 111.978 115.700 0.132 0.000 2.714 255 S HA 0.323 4.793 4.470 0.000 0.000 0.284 255 S C 0.834 175.522 174.600 0.147 0.000 1.019 255 S CA -0.518 57.753 58.200 0.118 0.000 0.856 255 S CB -0.227 63.015 63.200 0.071 0.000 1.075 255 S HN -0.031 nan 8.310 nan 0.000 0.455 256 I N 0.489 121.172 120.570 0.188 0.000 2.439 256 I HA 0.395 4.565 4.170 0.000 0.000 0.251 256 I C 2.832 179.066 176.117 0.195 0.000 1.139 256 I CA 2.393 63.844 61.300 0.251 0.000 1.438 256 I CB -2.418 35.838 38.000 0.427 0.000 1.085 256 I HN 1.214 nan 8.210 nan 0.000 0.427 257 E N 0.235 120.570 120.200 0.225 0.000 2.219 257 E HA -0.322 4.028 4.350 0.000 0.000 0.198 257 E C 1.979 178.610 176.600 0.052 0.000 0.998 257 E CA 1.846 58.325 56.400 0.133 0.000 0.818 257 E CB -0.572 29.219 29.700 0.151 0.000 0.741 257 E HN 0.891 nan 8.360 nan 0.000 0.477 258 E N -1.056 119.174 120.200 0.050 0.000 2.307 258 E HA 0.221 4.571 4.350 0.000 0.000 0.195 258 E C 1.993 178.506 176.600 -0.146 0.000 0.975 258 E CA 0.985 57.385 56.400 -0.000 0.000 0.878 258 E CB 0.019 29.767 29.700 0.080 0.000 0.845 258 E HN 0.561 nan 8.360 nan 0.000 0.488 259 I N 0.561 121.065 120.570 -0.111 0.000 2.353 259 I HA -0.106 4.064 4.170 0.000 0.000 0.248 259 I C 2.421 178.456 176.117 -0.138 0.000 1.119 259 I CA 1.707 62.883 61.300 -0.207 0.000 1.417 259 I CB -1.598 36.391 38.000 -0.017 0.000 1.078 259 I HN 0.201 nan 8.210 nan 0.000 0.421 260 V N 1.289 121.175 119.914 -0.048 0.000 2.229 260 V HA -0.316 3.804 4.120 0.000 0.000 0.243 260 V C 2.703 178.754 176.094 -0.071 0.000 1.042 260 V CA 2.177 64.447 62.300 -0.050 0.000 1.000 260 V CB -1.803 30.013 31.823 -0.012 0.000 0.637 260 V HN 0.794 nan 8.190 nan 0.000 0.446 261 R N 0.423 120.887 120.500 -0.059 0.000 2.226 261 R HA -0.158 4.183 4.340 0.000 0.000 0.246 261 R C 2.232 178.494 176.300 -0.064 0.000 1.161 261 R CA 1.377 57.446 56.100 -0.051 0.000 0.997 261 R CB -0.563 29.718 30.300 -0.032 0.000 0.870 261 R HN 0.447 nan 8.270 nan 0.000 0.465 262 R N 1.624 122.059 120.500 -0.109 0.000 2.060 262 R HA 0.061 4.401 4.340 0.000 0.000 0.206 262 R C 1.066 177.321 176.300 -0.074 0.000 1.226 262 R CA 0.341 56.377 56.100 -0.107 0.000 1.002 262 R CB -1.198 28.969 30.300 -0.221 0.000 0.791 262 R HN 0.254 nan 8.270 nan 0.000 0.489 263 L N 1.352 122.525 121.223 -0.083 0.000 2.559 263 L HA 0.119 4.459 4.340 0.000 0.000 0.274 263 L C 0.289 177.122 176.870 -0.062 0.000 1.205 263 L CA 0.744 55.550 54.840 -0.057 0.000 0.907 263 L CB 0.249 42.277 42.059 -0.052 0.000 1.153 263 L HN 0.244 nan 8.230 nan 0.000 0.490 264 D N 1.137 121.507 120.400 -0.051 0.000 2.410 264 D HA 0.181 4.821 4.640 0.000 0.000 0.275 264 D C -1.952 174.318 176.300 -0.049 0.000 1.152 264 D CA -0.015 53.953 54.000 -0.053 0.000 0.825 264 D CB 0.052 40.825 40.800 -0.044 0.000 1.312 264 D HN 0.684 nan 8.370 nan 0.000 0.532 265 P HA 0.056 nan 4.420 nan 0.000 0.271 265 P C -0.036 177.237 177.300 -0.044 0.000 1.233 265 P CA 0.007 63.085 63.100 -0.037 0.000 0.795 265 P CB 0.581 32.263 31.700 -0.030 0.000 0.936 266 N N -0.544 118.133 118.700 -0.039 0.000 2.485 266 N HA 0.022 4.762 4.740 0.000 0.000 0.199 266 N C 1.339 176.824 175.510 -0.043 0.000 1.236 266 N CA 0.781 53.805 53.050 -0.042 0.000 0.852 266 N CB -0.529 37.938 38.487 -0.034 0.000 1.018 266 N HN 0.541 nan 8.380 nan 0.000 0.457 267 K N -0.884 119.491 120.400 -0.042 0.000 2.361 267 K HA 0.213 4.533 4.320 0.000 0.000 0.194 267 K C 0.533 177.104 176.600 -0.048 0.000 1.032 267 K CA 0.898 57.162 56.287 -0.038 0.000 1.048 267 K CB -0.685 31.798 32.500 -0.030 0.000 0.842 267 K HN 0.417 nan 8.250 nan 0.000 0.526 268 Y N 0.687 120.950 120.300 -0.062 0.000 2.580 268 Y HA 0.560 5.110 4.550 0.000 0.000 0.305 268 Y C -3.156 172.677 175.900 -0.111 0.000 1.069 268 Y CA -2.826 55.226 58.100 -0.081 0.000 1.193 268 Y CB -0.008 38.410 38.460 -0.070 0.000 1.126 268 Y HN 0.101 nan 8.280 nan 0.000 0.610 269 P HA 0.396 nan 4.420 nan 0.000 0.275 269 P C -0.012 177.152 177.300 -0.227 0.000 1.228 269 P CA 0.065 63.080 63.100 -0.143 0.000 0.786 269 P CB 2.134 33.767 31.700 -0.112 0.000 0.927 270 V N 5.357 125.110 119.914 -0.269 0.000 2.465 270 V HA 0.218 4.338 4.120 0.000 0.000 0.279 270 V C -1.703 174.138 176.094 -0.421 0.000 1.045 270 V CA -1.480 60.538 62.300 -0.470 0.000 0.938 270 V CB 0.327 31.885 31.823 -0.443 0.000 0.986 270 V HN 0.639 nan 8.190 nan 0.000 0.467 271 P HA -0.119 nan 4.420 nan 0.000 0.275 271 P C 0.863 178.089 177.300 -0.124 0.000 1.212 271 P CA 0.321 63.210 63.100 -0.352 0.000 0.793 271 P CB 0.458 31.854 31.700 -0.506 0.000 0.820 272 E N 1.454 121.633 120.200 -0.036 0.000 1.949 272 E HA -0.239 4.111 4.350 0.000 0.000 0.205 272 E C 0.519 177.164 176.600 0.074 0.000 0.957 272 E CA 0.826 57.234 56.400 0.014 0.000 0.886 272 E CB -0.684 29.028 29.700 0.020 0.000 0.824 272 E HN 0.361 nan 8.360 nan 0.000 0.555 273 N N 0.157 118.918 118.700 0.102 0.000 3.034 273 N HA 0.002 4.742 4.740 0.000 0.000 0.265 273 N C -1.814 173.833 175.510 0.227 0.000 1.166 273 N CA -0.400 52.727 53.050 0.128 0.000 1.081 273 N CB -0.148 38.390 38.487 0.086 0.000 1.378 273 N HN 0.282 nan 8.380 nan 0.000 0.520 274 W N 5.021 126.331 121.300 0.017 0.000 2.437 274 W HA 0.239 4.899 4.660 0.000 0.000 0.312 274 W C -0.394 176.170 176.519 0.074 0.000 1.242 274 W CA -0.969 56.398 57.345 0.037 0.000 1.340 274 W CB 0.541 30.006 29.460 0.010 0.000 1.327 274 W HN 0.305 nan 8.180 nan 0.000 0.476 275 L N 7.731 128.949 121.223 -0.009 0.000 2.928 275 L HA -0.028 4.312 4.340 0.000 0.000 0.236 275 L C 2.186 178.889 176.870 -0.278 0.000 1.290 275 L CA 0.020 54.809 54.840 -0.084 0.000 1.099 275 L CB -1.961 40.076 42.059 -0.037 0.000 1.437 275 L HN 0.635 nan 8.230 nan 0.000 0.493 276 H N 0.481 119.053 119.070 -0.831 0.000 2.554 276 H HA -0.148 4.408 4.556 0.000 0.000 0.290 276 H C 1.405 176.449 175.328 -0.473 0.000 1.058 276 H CA 1.744 57.167 56.048 -1.040 0.000 1.224 276 H CB 0.029 28.625 29.762 -1.944 0.000 1.359 276 H HN 0.387 nan 8.280 nan 0.000 0.589 277 K N 1.216 121.351 120.400 -0.441 0.000 2.159 277 K HA 0.079 4.399 4.320 0.000 0.000 0.210 277 K C 2.251 178.717 176.600 -0.223 0.000 1.026 277 K CA 0.785 56.827 56.287 -0.409 0.000 0.959 277 K CB -0.600 31.799 32.500 -0.168 0.000 0.890 277 K HN 0.292 nan 8.250 nan 0.000 0.459 278 E N 0.976 121.090 120.200 -0.143 0.000 2.136 278 E HA -0.214 4.136 4.350 0.000 0.000 0.208 278 E C 2.179 178.694 176.600 -0.141 0.000 1.035 278 E CA 1.924 58.262 56.400 -0.103 0.000 0.838 278 E CB -0.567 29.093 29.700 -0.066 0.000 0.748 278 E HN 0.615 nan 8.360 nan 0.000 0.459 279 A N 0.575 123.278 122.820 -0.194 0.000 1.845 279 A HA -0.254 4.066 4.320 0.000 0.000 0.215 279 A C 2.158 179.542 177.584 -0.332 0.000 1.195 279 A CA 1.816 53.654 52.037 -0.331 0.000 0.616 279 A CB -1.001 17.830 19.000 -0.283 0.000 0.832 279 A HN 0.448 nan 8.150 nan 0.000 0.443 280 H N -0.483 118.418 119.070 -0.281 0.000 2.472 280 H HA -0.209 4.347 4.556 0.000 0.000 0.296 280 H C 2.065 177.309 175.328 -0.140 0.000 1.120 280 H CA 2.251 58.193 56.048 -0.177 0.000 1.250 280 H CB -0.010 29.587 29.762 -0.275 0.000 1.366 280 H HN 0.554 nan 8.280 nan 0.000 0.524 281 Q N 0.342 120.142 119.800 -0.000 0.000 2.008 281 Q HA -0.000 4.340 4.340 0.000 0.000 0.196 281 Q C 2.880 178.850 176.000 -0.050 0.000 0.973 281 Q CA 1.228 57.033 55.803 0.004 0.000 0.826 281 Q CB -0.387 28.335 28.738 -0.026 0.000 0.894 281 Q HN 0.491 nan 8.270 nan 0.000 0.439 282 L N -0.368 120.762 121.223 -0.155 0.000 1.997 282 L HA -0.223 4.117 4.340 0.000 0.000 0.216 282 L C 2.170 178.998 176.870 -0.070 0.000 1.074 282 L CA 1.418 56.173 54.840 -0.142 0.000 0.763 282 L CB -0.736 41.144 42.059 -0.298 0.000 0.890 282 L HN 0.224 nan 8.230 nan 0.000 0.434 283 F N -0.401 119.387 119.950 -0.270 0.000 2.307 283 F HA -0.198 4.330 4.527 0.000 0.000 0.301 283 F C 2.110 177.829 175.800 -0.134 0.000 1.076 283 F CA 1.032 58.759 58.000 -0.455 0.000 1.383 283 F CB -0.631 37.982 39.000 -0.646 0.000 1.055 283 F HN 0.016 nan 8.300 nan 0.000 0.526 284 L N -0.583 120.692 121.223 0.087 0.000 2.228 284 L HA 0.137 4.477 4.340 0.000 0.000 0.196 284 L C 1.539 178.480 176.870 0.118 0.000 1.162 284 L CA 0.874 55.767 54.840 0.088 0.000 0.801 284 L CB -0.632 41.466 42.059 0.065 0.000 0.983 284 L HN -0.023 nan 8.230 nan 0.000 0.471 285 E N 1.367 121.620 120.200 0.088 0.000 2.079 285 E HA 0.381 4.731 4.350 0.000 0.000 0.252 285 E C -2.511 174.135 176.600 0.077 0.000 0.992 285 E CA -1.803 54.641 56.400 0.074 0.000 0.829 285 E CB -0.131 29.597 29.700 0.047 0.000 1.158 285 E HN 0.154 nan 8.360 nan 0.000 0.435 286 P HA 0.369 nan 4.420 nan 0.000 0.312 286 P C -0.746 176.566 177.300 0.019 0.000 1.308 286 P CA -0.446 62.701 63.100 0.077 0.000 0.743 286 P CB 0.538 32.264 31.700 0.044 0.000 1.364 287 E N -0.283 119.913 120.200 -0.007 0.000 2.063 287 E HA 0.477 4.827 4.350 0.000 0.000 0.265 287 E C -0.897 175.679 176.600 -0.040 0.000 0.919 287 E CA -0.735 55.656 56.400 -0.014 0.000 0.756 287 E CB 0.398 30.094 29.700 -0.006 0.000 1.120 287 E HN 0.192 nan 8.360 nan 0.000 0.414 288 V N -0.284 119.610 119.914 -0.034 0.000 2.888 288 V HA 0.569 4.689 4.120 0.000 0.000 0.309 288 V C -0.362 175.719 176.094 -0.021 0.000 1.114 288 V CA -1.690 60.585 62.300 -0.042 0.000 0.940 288 V CB 1.106 32.891 31.823 -0.063 0.000 1.021 288 V HN 0.589 nan 8.190 nan 0.000 0.426 289 L N 0.578 121.791 121.223 -0.017 0.000 2.499 289 L HA 0.432 4.772 4.340 0.000 0.000 0.273 289 L C 0.500 177.367 176.870 -0.005 0.000 1.195 289 L CA 0.425 55.261 54.840 -0.007 0.000 0.882 289 L CB -0.336 41.722 42.059 -0.002 0.000 1.133 289 L HN 0.872 nan 8.230 nan 0.000 0.483 290 D N 4.084 124.484 120.400 -0.001 0.000 2.548 290 D HA -0.025 4.615 4.640 0.000 0.000 0.231 290 D C -1.738 174.564 176.300 0.004 0.000 1.142 290 D CA -0.862 53.139 54.000 0.002 0.000 0.866 290 D CB 1.417 42.219 40.800 0.004 0.000 1.190 290 D HN 0.462 nan 8.370 nan 0.000 0.469 291 P HA -0.104 nan 4.420 nan 0.000 0.213 291 P C 0.855 178.162 177.300 0.013 0.000 1.170 291 P CA 1.212 64.318 63.100 0.010 0.000 0.893 291 P CB 0.218 31.926 31.700 0.013 0.000 0.784 292 E N -0.210 119.998 120.200 0.013 0.000 2.267 292 E HA -0.167 4.183 4.350 0.000 0.000 0.197 292 E C 2.003 178.610 176.600 0.011 0.000 0.998 292 E CA 1.401 57.809 56.400 0.013 0.000 0.830 292 E CB -0.891 28.816 29.700 0.012 0.000 0.751 292 E HN 0.265 nan 8.360 nan 0.000 0.491 293 S N -0.598 115.107 115.700 0.008 0.000 2.421 293 S HA -0.211 4.259 4.470 0.000 0.000 0.239 293 S C 0.974 175.578 174.600 0.005 0.000 1.054 293 S CA 1.187 59.390 58.200 0.006 0.000 1.035 293 S CB -0.821 62.381 63.200 0.004 0.000 0.840 293 S HN 0.156 nan 8.310 nan 0.000 0.475 294 V N -3.167 116.751 119.914 0.006 0.000 3.216 294 V HA 0.829 4.949 4.120 0.000 0.000 0.302 294 V C -1.953 174.147 176.094 0.010 0.000 1.286 294 V CA -1.459 60.843 62.300 0.004 0.000 1.048 294 V CB 2.011 33.831 31.823 -0.005 0.000 1.081 294 V HN 0.111 nan 8.190 nan 0.000 0.442 295 E N 1.701 121.906 120.200 0.009 0.000 2.185 295 E HA 0.711 5.061 4.350 0.000 0.000 0.261 295 E C -0.040 176.565 176.600 0.007 0.000 0.879 295 E CA -0.263 56.153 56.400 0.026 0.000 0.756 295 E CB 1.524 31.246 29.700 0.037 0.000 1.152 295 E HN 1.310 nan 8.360 nan 0.000 0.416 296 L N 0.995 122.217 121.223 -0.002 0.000 2.416 296 L HA 0.781 5.121 4.340 0.000 0.000 0.272 296 L C 0.510 177.352 176.870 -0.048 0.000 1.161 296 L CA -0.191 54.565 54.840 -0.141 0.000 0.845 296 L CB -0.558 41.317 42.059 -0.306 0.000 1.119 296 L HN 0.667 nan 8.230 nan 0.000 0.464 297 K N 4.055 124.369 120.400 -0.144 0.000 2.613 297 K HA 0.519 4.839 4.320 0.000 0.000 0.248 297 K C -0.722 175.896 176.600 0.030 0.000 0.959 297 K CA -0.578 55.766 56.287 0.095 0.000 0.855 297 K CB 0.759 33.304 32.500 0.077 0.000 1.143 297 K HN 0.882 nan 8.250 nan 0.000 0.437 298 W N 3.086 124.384 121.300 -0.004 0.000 2.446 298 W HA 0.230 4.890 4.660 0.000 0.000 0.316 298 W C -0.075 176.446 176.519 0.003 0.000 1.376 298 W CA -0.366 56.977 57.345 -0.004 0.000 1.300 298 W CB 0.742 30.190 29.460 -0.020 0.000 1.351 298 W HN 0.689 nan 8.180 nan 0.000 0.530 299 S N 1.545 117.327 115.700 0.137 0.000 2.713 299 S HA 0.187 4.657 4.470 0.000 0.000 0.277 299 S C -0.186 174.476 174.600 0.103 0.000 1.168 299 S CA -0.730 57.528 58.200 0.097 0.000 0.994 299 S CB 1.334 64.563 63.200 0.048 0.000 1.054 299 S HN 0.424 nan 8.310 nan 0.000 0.555 300 E N 2.524 122.769 120.200 0.076 0.000 2.283 300 E HA 0.315 4.665 4.350 0.000 0.000 0.278 300 E C -2.471 174.167 176.600 0.064 0.000 1.027 300 E CA -2.170 54.271 56.400 0.068 0.000 0.843 300 E CB 0.406 30.138 29.700 0.053 0.000 1.062 300 E HN 0.168 nan 8.360 nan 0.000 0.401 301 P HA 0.055 nan 4.420 nan 0.000 0.271 301 P C -0.890 176.448 177.300 0.063 0.000 1.216 301 P CA 0.007 63.152 63.100 0.074 0.000 0.771 301 P CB 0.426 32.177 31.700 0.085 0.000 0.864 302 N N 1.505 120.241 118.700 0.060 0.000 2.767 302 N HA 0.149 4.890 4.740 0.000 0.000 0.238 302 N C 1.506 177.046 175.510 0.050 0.000 1.083 302 N CA -0.024 53.055 53.050 0.048 0.000 0.964 302 N CB 0.269 38.778 38.487 0.038 0.000 1.252 302 N HN 0.403 nan 8.380 nan 0.000 0.512 303 E N 2.511 122.742 120.200 0.051 0.000 2.082 303 E HA -0.305 4.045 4.350 0.000 0.000 0.215 303 E C 1.318 177.939 176.600 0.036 0.000 1.048 303 E CA 1.667 58.098 56.400 0.051 0.000 0.869 303 E CB -0.631 29.095 29.700 0.043 0.000 0.773 303 E HN 0.688 nan 8.360 nan 0.000 0.466 304 E N -0.313 119.902 120.200 0.026 0.000 1.996 304 E HA -0.170 4.180 4.350 0.000 0.000 0.197 304 E C 2.207 178.815 176.600 0.014 0.000 1.002 304 E CA 1.438 57.848 56.400 0.017 0.000 0.840 304 E CB -0.760 28.948 29.700 0.014 0.000 0.786 304 E HN 0.570 nan 8.360 nan 0.000 0.469 305 E N 0.858 121.067 120.200 0.015 0.000 2.233 305 E HA -0.257 4.093 4.350 0.000 0.000 0.210 305 E C 2.064 178.670 176.600 0.009 0.000 1.046 305 E CA 2.366 58.773 56.400 0.012 0.000 0.844 305 E CB -0.620 29.090 29.700 0.015 0.000 0.741 305 E HN 0.260 nan 8.360 nan 0.000 0.465 306 L N -0.276 120.957 121.223 0.016 0.000 2.084 306 L HA 0.192 4.532 4.340 0.000 0.000 0.202 306 L C 2.671 179.531 176.870 -0.016 0.000 1.074 306 L CA 1.644 56.490 54.840 0.010 0.000 0.757 306 L CB -1.284 40.800 42.059 0.042 0.000 0.918 306 L HN 0.322 nan 8.230 nan 0.000 0.444 307 I N -0.612 119.953 120.570 -0.008 0.000 2.700 307 I HA -0.156 4.014 4.170 0.000 0.000 0.261 307 I C 2.165 178.268 176.117 -0.024 0.000 1.219 307 I CA 1.330 62.614 61.300 -0.027 0.000 1.463 307 I CB -0.429 37.567 38.000 -0.007 0.000 1.092 307 I HN 0.470 nan 8.210 nan 0.000 0.452 308 K N -0.811 119.581 120.400 -0.013 0.000 2.410 308 K HA 0.144 4.464 4.320 0.000 0.000 0.200 308 K C 0.739 177.331 176.600 -0.013 0.000 1.023 308 K CA 0.495 56.777 56.287 -0.009 0.000 1.149 308 K CB 0.008 32.506 32.500 -0.002 0.000 0.859 308 K HN 0.276 nan 8.250 nan 0.000 0.514 309 F N -1.295 118.642 119.950 -0.023 0.000 2.837 309 F HA 0.493 5.020 4.527 0.000 0.000 0.328 309 F C 0.597 176.369 175.800 -0.046 0.000 1.173 309 F CA 0.228 58.212 58.000 -0.026 0.000 1.160 309 F CB 0.008 38.997 39.000 -0.019 0.000 1.115 309 F HN 0.085 nan 8.300 nan 0.000 0.512 310 M N -1.967 117.598 119.600 -0.059 0.000 2.599 310 M HA 0.219 4.699 4.480 0.000 0.000 0.173 310 M C 2.061 178.333 176.300 -0.046 0.000 2.093 310 M CA 1.243 56.489 55.300 -0.090 0.000 1.278 310 M CB -0.940 31.550 32.600 -0.183 0.000 1.354 310 M HN 0.252 nan 8.290 nan 0.000 0.619 311 C N 1.634 120.905 119.300 -0.049 0.000 2.409 311 C HA 0.226 4.686 4.460 0.000 0.000 0.284 311 C C 2.706 177.702 174.990 0.010 0.000 1.354 311 C CA 1.170 60.187 59.018 -0.002 0.000 1.787 311 C CB -1.737 25.988 27.740 -0.024 0.000 1.900 311 C HN 0.905 nan 8.230 nan 0.000 0.520 312 G N -0.578 108.220 108.800 -0.005 0.000 2.695 312 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 312 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 312 G C 1.337 176.236 174.900 -0.001 0.000 1.295 312 G CA 0.389 45.489 45.100 -0.001 0.000 0.882 312 G HN 0.520 nan 8.290 nan 0.000 0.570 313 E N 0.665 120.861 120.200 -0.007 0.000 2.331 313 E HA -0.064 4.286 4.350 0.000 0.000 0.199 313 E C 2.003 178.599 176.600 -0.006 0.000 1.008 313 E CA 1.472 57.868 56.400 -0.007 0.000 0.843 313 E CB -0.012 29.683 29.700 -0.009 0.000 0.761 313 E HN 0.419 nan 8.360 nan 0.000 0.507 314 K N 0.753 121.148 120.400 -0.007 0.000 2.483 314 K HA 0.070 4.390 4.320 0.000 0.000 0.206 314 K C -0.140 176.459 176.600 -0.001 0.000 1.086 314 K CA 0.347 56.629 56.287 -0.009 0.000 1.052 314 K CB -0.290 32.198 32.500 -0.021 0.000 0.904 314 K HN 0.391 nan 8.250 nan 0.000 0.557 315 Q N -1.097 118.714 119.800 0.019 0.000 3.028 315 Q HA -0.183 4.157 4.340 0.000 0.000 0.065 315 Q C -0.416 175.658 176.000 0.124 0.000 1.599 315 Q CA 1.021 56.852 55.803 0.048 0.000 0.356 315 Q CB -1.952 26.796 28.738 0.018 0.000 0.600 315 Q HN 0.666 nan 8.270 nan 0.000 0.321 316 F N 1.562 121.482 119.950 -0.051 0.000 2.704 316 F HA 0.254 4.781 4.527 0.000 0.000 0.312 316 F C -0.156 175.625 175.800 -0.032 0.000 1.108 316 F CA -0.746 57.223 58.000 -0.051 0.000 1.005 316 F CB 1.648 40.593 39.000 -0.092 0.000 1.277 316 F HN 0.740 nan 8.300 nan 0.000 0.445 317 S N 3.661 119.492 115.700 0.219 0.000 3.897 317 S HA -0.183 4.287 4.470 0.000 0.000 0.466 317 S C 0.941 175.456 174.600 -0.142 0.000 1.095 317 S CA 0.911 59.082 58.200 -0.048 0.000 1.179 317 S CB 0.281 63.404 63.200 -0.129 0.000 0.777 317 S HN 0.772 nan 8.310 nan 0.000 0.521 318 E N 3.900 124.069 120.200 -0.050 0.000 2.017 318 E HA -0.164 4.186 4.350 0.000 0.000 0.193 318 E C 1.823 178.394 176.600 -0.048 0.000 0.997 318 E CA 1.881 58.252 56.400 -0.048 0.000 0.804 318 E CB -0.385 29.305 29.700 -0.016 0.000 0.757 318 E HN 0.790 nan 8.360 nan 0.000 0.448 319 E N 0.813 120.994 120.200 -0.032 0.000 2.136 319 E HA -0.303 4.047 4.350 0.000 0.000 0.208 319 E C 2.079 178.663 176.600 -0.025 0.000 1.035 319 E CA 1.809 58.196 56.400 -0.022 0.000 0.838 319 E CB -0.151 29.540 29.700 -0.015 0.000 0.748 319 E HN 0.297 nan 8.360 nan 0.000 0.459 320 R N -0.242 120.226 120.500 -0.054 0.000 2.056 320 R HA 0.041 4.381 4.340 0.000 0.000 0.227 320 R C 2.760 179.082 176.300 0.036 0.000 1.149 320 R CA 1.417 57.497 56.100 -0.032 0.000 0.937 320 R CB -0.512 29.743 30.300 -0.075 0.000 0.835 320 R HN 0.217 nan 8.270 nan 0.000 0.430 321 I N 1.296 121.861 120.570 -0.009 0.000 2.908 321 I HA -0.245 3.925 4.170 0.000 0.000 0.271 321 I C 2.409 178.599 176.117 0.122 0.000 1.275 321 I CA 0.849 62.195 61.300 0.078 0.000 1.446 321 I CB -0.231 37.646 38.000 -0.206 0.000 1.092 321 I HN 0.146 nan 8.210 nan 0.000 0.482 322 R N 1.379 121.915 120.500 0.060 0.000 2.074 322 R HA -0.068 4.272 4.340 0.000 0.000 0.218 322 R C 2.437 178.774 176.300 0.061 0.000 1.137 322 R CA 1.845 57.977 56.100 0.054 0.000 0.998 322 R CB -0.780 29.533 30.300 0.020 0.000 0.895 322 R HN 0.288 nan 8.270 nan 0.000 0.442 323 S N -0.513 115.210 115.700 0.039 0.000 2.419 323 S HA -0.022 4.448 4.470 0.000 0.000 0.233 323 S C 2.039 176.653 174.600 0.023 0.000 1.016 323 S CA 0.897 59.109 58.200 0.019 0.000 0.974 323 S CB -0.876 62.321 63.200 -0.004 0.000 0.786 323 S HN 0.489 nan 8.310 nan 0.000 0.492 324 G N 2.347 111.192 108.800 0.075 0.000 2.505 324 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 324 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 324 G C 1.616 176.548 174.900 0.053 0.000 1.237 324 G CA 1.488 46.624 45.100 0.061 0.000 0.802 324 G HN 0.845 nan 8.290 nan 0.000 0.549 325 V N 0.016 120.046 119.914 0.194 0.000 2.527 325 V HA -0.087 4.033 4.120 0.000 0.000 0.255 325 V C 2.984 179.118 176.094 0.065 0.000 1.081 325 V CA 2.919 65.308 62.300 0.149 0.000 1.092 325 V CB -1.658 30.268 31.823 0.172 0.000 0.673 325 V HN 0.579 nan 8.190 nan 0.000 0.470 326 K N 0.899 121.328 120.400 0.048 0.000 2.001 326 K HA -0.109 4.211 4.320 0.000 0.000 0.208 326 K C 2.271 178.875 176.600 0.006 0.000 1.048 326 K CA 1.700 58.001 56.287 0.025 0.000 0.932 326 K CB -0.824 31.686 32.500 0.018 0.000 0.715 326 K HN 0.604 nan 8.250 nan 0.000 0.437 327 R N -0.278 120.214 120.500 -0.013 0.000 2.083 327 R HA -0.041 4.299 4.340 0.000 0.000 0.237 327 R C 2.452 178.733 176.300 -0.031 0.000 1.137 327 R CA 1.371 57.452 56.100 -0.031 0.000 0.951 327 R CB -0.659 29.604 30.300 -0.062 0.000 0.851 327 R HN 0.386 nan 8.270 nan 0.000 0.434 328 L N 0.540 121.737 121.223 -0.043 0.000 2.013 328 L HA -0.200 4.140 4.340 0.000 0.000 0.212 328 L C 2.247 179.120 176.870 0.005 0.000 1.073 328 L CA 2.044 56.865 54.840 -0.032 0.000 0.753 328 L CB -0.802 41.234 42.059 -0.038 0.000 0.890 328 L HN 0.080 nan 8.230 nan 0.000 0.432 329 S N -1.297 114.413 115.700 0.017 0.000 2.399 329 S HA -0.173 4.297 4.470 0.000 0.000 0.231 329 S C 2.133 176.745 174.600 0.020 0.000 1.022 329 S CA 0.998 59.214 58.200 0.027 0.000 0.983 329 S CB -0.322 62.897 63.200 0.031 0.000 0.803 329 S HN 0.411 nan 8.310 nan 0.000 0.480 330 K N 1.227 121.634 120.400 0.011 0.000 1.991 330 K HA 0.089 4.409 4.320 0.000 0.000 0.207 330 K C 2.311 178.920 176.600 0.014 0.000 1.045 330 K CA 1.396 57.690 56.287 0.011 0.000 0.937 330 K CB -1.038 31.464 32.500 0.005 0.000 0.720 330 K HN 0.394 nan 8.250 nan 0.000 0.438 331 S N 1.327 117.033 115.700 0.010 0.000 2.428 331 S HA -0.176 4.294 4.470 0.000 0.000 0.240 331 S C 1.775 176.378 174.600 0.005 0.000 1.036 331 S CA 1.154 59.361 58.200 0.012 0.000 1.009 331 S CB -0.253 62.944 63.200 -0.006 0.000 0.803 331 S HN 0.294 nan 8.310 nan 0.000 0.486 332 R N 0.892 121.396 120.500 0.007 0.000 2.127 332 R HA -0.151 4.189 4.340 0.000 0.000 0.238 332 R C 3.010 179.315 176.300 0.008 0.000 1.134 332 R CA 1.429 57.532 56.100 0.004 0.000 0.975 332 R CB -1.072 29.244 30.300 0.026 0.000 0.865 332 R HN 0.694 nan 8.270 nan 0.000 0.447 333 Q N 0.624 120.437 119.800 0.021 0.000 1.978 333 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 333 Q C 1.990 178.015 176.000 0.040 0.000 1.013 333 Q CA 1.953 57.772 55.803 0.028 0.000 0.869 333 Q CB -1.646 27.108 28.738 0.028 0.000 0.953 333 Q HN 0.592 nan 8.270 nan 0.000 0.415 334 G N 0.034 108.880 108.800 0.077 0.000 3.375 334 G HA2 0.279 4.239 3.960 0.000 0.000 0.247 334 G HA3 0.279 4.239 3.960 0.000 0.000 0.247 334 G C 0.474 175.439 174.900 0.108 0.000 1.343 334 G CA 0.533 45.723 45.100 0.150 0.000 1.368 334 G HN 0.445 nan 8.290 nan 0.000 0.549 335 S N -0.236 115.462 115.700 -0.003 0.000 2.677 335 S HA 0.165 4.635 4.470 0.000 0.000 0.246 335 S C 1.450 176.010 174.600 -0.067 0.000 1.005 335 S CA -0.028 58.110 58.200 -0.103 0.000 1.062 335 S CB 0.287 63.416 63.200 -0.119 0.000 0.778 335 S HN 0.387 nan 8.310 nan 0.000 0.461 336 T N -0.253 114.302 114.554 0.002 0.000 3.073 336 T HA 0.113 4.463 4.350 0.000 0.000 0.264 336 T C 0.331 175.067 174.700 0.060 0.000 0.893 336 T CA -0.315 61.794 62.100 0.015 0.000 0.863 336 T CB 0.215 69.096 68.868 0.021 0.000 1.247 336 T HN 0.200 nan 8.240 nan 0.000 0.546 337 Q N 3.022 122.899 119.800 0.129 0.000 2.276 337 Q HA 0.463 4.804 4.340 0.000 0.000 0.267 337 Q C 0.492 176.644 176.000 0.253 0.000 1.135 337 Q CA -0.069 55.848 55.803 0.189 0.000 0.910 337 Q CB -0.116 28.777 28.738 0.259 0.000 1.271 337 Q HN 0.415 nan 8.270 nan 0.000 0.417 338 G N 4.001 112.902 108.800 0.169 0.000 2.616 338 G HA2 0.383 4.343 3.960 0.000 0.000 0.268 338 G HA3 0.383 4.343 3.960 0.000 0.000 0.268 338 G C -0.554 174.463 174.900 0.195 0.000 1.213 338 G CA -0.681 44.528 45.100 0.183 0.000 0.926 338 G HN 0.680 nan 8.290 nan 0.000 0.523 339 R N -0.837 119.761 120.500 0.162 0.000 2.758 339 R HA 0.392 4.732 4.340 0.000 0.000 0.265 339 R C 1.375 177.756 176.300 0.135 0.000 1.016 339 R CA -0.908 55.258 56.100 0.110 0.000 1.040 339 R CB 1.554 31.880 30.300 0.043 0.000 1.152 339 R HN 0.358 nan 8.270 nan 0.000 0.503 340 L N 0.943 122.198 121.223 0.054 0.000 2.156 340 L HA -0.169 4.171 4.340 0.000 0.000 0.208 340 L C 1.263 178.163 176.870 0.049 0.000 1.095 340 L CA 1.068 55.923 54.840 0.025 0.000 0.770 340 L CB -0.242 41.839 42.059 0.036 0.000 0.914 340 L HN 0.653 nan 8.230 nan 0.000 0.439 341 D N 0.518 120.937 120.400 0.031 0.000 2.133 341 D HA -0.231 4.409 4.640 0.000 0.000 0.192 341 D C 1.458 177.732 176.300 -0.043 0.000 1.001 341 D CA 1.582 55.583 54.000 0.002 0.000 0.844 341 D CB -0.315 40.456 40.800 -0.048 0.000 0.944 341 D HN 0.337 nan 8.370 nan 0.000 0.447 342 D N -0.796 119.547 120.400 -0.095 0.000 2.362 342 D HA -0.159 4.481 4.640 0.000 0.000 0.215 342 D C 1.307 177.203 176.300 -0.672 0.000 0.978 342 D CA 0.806 54.573 54.000 -0.389 0.000 0.921 342 D CB -0.264 40.212 40.800 -0.540 0.000 0.895 342 D HN 0.421 nan 8.370 nan 0.000 0.494 343 F N -2.231 117.558 119.950 -0.268 0.000 2.856 343 F HA 0.226 4.753 4.527 0.000 0.000 0.338 343 F C 0.030 175.663 175.800 -0.278 0.000 1.005 343 F CA -0.555 57.225 58.000 -0.367 0.000 1.155 343 F CB 0.714 39.327 39.000 -0.644 0.000 1.010 343 F HN -0.287 nan 8.300 nan 0.000 0.587 344 F N 2.081 122.132 119.950 0.167 0.000 2.507 344 F HA 0.461 4.988 4.527 0.000 0.000 0.325 344 F C 0.149 175.973 175.800 0.039 0.000 1.116 344 F CA -2.083 55.966 58.000 0.081 0.000 0.930 344 F CB 0.957 39.991 39.000 0.057 0.000 1.146 344 F HN -0.374 nan 8.300 nan 0.000 0.447 345 K N 1.992 122.522 120.400 0.216 0.000 2.401 345 K HA 0.210 4.530 4.320 0.000 0.000 0.278 345 K C -0.367 176.286 176.600 0.088 0.000 1.018 345 K CA -0.255 56.095 56.287 0.106 0.000 0.981 345 K CB 1.192 33.733 32.500 0.068 0.000 0.933 345 K HN 0.385 nan 8.250 nan 0.000 0.477 346 V N 4.004 123.949 119.914 0.052 0.000 2.446 346 V HA -0.054 4.066 4.120 0.000 0.000 0.276 346 V C 1.699 177.802 176.094 0.015 0.000 1.030 346 V CA 0.372 62.693 62.300 0.034 0.000 1.033 346 V CB 0.632 32.465 31.823 0.015 0.000 0.993 346 V HN 0.823 nan 8.190 nan 0.000 0.477 347 T N 4.111 118.672 114.554 0.011 0.000 2.746 347 T HA 0.148 4.498 4.350 0.000 0.000 0.267 347 T C 1.103 175.800 174.700 -0.006 0.000 1.039 347 T CA 1.598 63.697 62.100 -0.002 0.000 1.142 347 T CB -0.053 68.808 68.868 -0.011 0.000 0.866 347 T HN 1.080 nan 8.240 nan 0.000 0.444 348 G N -0.411 108.386 108.800 -0.005 0.000 2.451 348 G HA2 0.299 4.259 3.960 0.000 0.000 0.083 348 G HA3 0.299 4.259 3.960 0.000 0.000 0.083 348 G C -1.357 173.541 174.900 -0.005 0.000 1.107 348 G CA -0.074 45.023 45.100 -0.006 0.000 1.117 348 G HN 0.328 nan 8.290 nan 0.000 0.454 349 S N 0.024 115.721 115.700 -0.005 0.000 2.592 349 S HA 0.569 5.039 4.470 0.000 0.000 0.275 349 S C -1.269 173.327 174.600 -0.006 0.000 1.169 349 S CA -0.517 57.680 58.200 -0.005 0.000 0.958 349 S CB 1.795 64.993 63.200 -0.003 0.000 1.095 349 S HN 0.923 nan 8.310 nan 0.000 0.471 350 L N 3.374 124.593 121.223 -0.008 0.000 2.265 350 L HA 0.612 4.952 4.340 0.000 0.000 0.288 350 L C -0.604 176.262 176.870 -0.006 0.000 1.058 350 L CA 0.095 54.931 54.840 -0.008 0.000 0.809 350 L CB 0.872 42.925 42.059 -0.010 0.000 1.179 350 L HN 0.696 nan 8.230 nan 0.000 0.429 351 S N 2.759 118.456 115.700 -0.005 0.000 2.449 351 S HA 0.376 4.846 4.470 0.000 0.000 0.310 351 S C 0.051 174.649 174.600 -0.004 0.000 1.096 351 S CA -0.647 57.550 58.200 -0.004 0.000 1.095 351 S CB 1.463 64.662 63.200 -0.002 0.000 1.007 351 S HN 0.760 nan 8.310 nan 0.000 0.474 352 S N 2.428 118.126 115.700 -0.004 0.000 2.558 352 S HA 0.349 4.819 4.470 0.000 0.000 0.287 352 S C 0.516 175.114 174.600 -0.002 0.000 1.321 352 S CA -0.717 57.481 58.200 -0.003 0.000 1.048 352 S CB 0.132 63.331 63.200 -0.003 0.000 0.844 352 S HN 0.941 nan 8.310 nan 0.000 0.512 353 A N 3.148 125.967 122.820 -0.003 0.000 2.511 353 A HA 0.299 4.619 4.320 0.000 0.000 0.242 353 A C 0.517 178.100 177.584 -0.001 0.000 1.069 353 A CA -0.540 51.495 52.037 -0.002 0.000 0.763 353 A CB -0.013 18.985 19.000 -0.003 0.000 1.001 353 A HN 0.715 nan 8.150 nan 0.000 0.498 354 K N 3.011 123.411 120.400 -0.000 0.000 2.430 354 K HA 0.008 4.328 4.320 0.000 0.000 0.280 354 K C 0.218 176.818 176.600 0.001 0.000 1.063 354 K CA 0.563 56.851 56.287 0.001 0.000 1.071 354 K CB 0.077 32.578 32.500 0.001 0.000 0.899 354 K HN 0.647 nan 8.250 nan 0.000 0.473 355 R N 3.018 123.519 120.500 0.001 0.000 2.489 355 R HA -0.020 4.320 4.340 0.000 0.000 0.287 355 R C 1.097 177.397 176.300 0.001 0.000 1.053 355 R CA 0.042 56.142 56.100 0.001 0.000 1.036 355 R CB 0.391 30.692 30.300 0.001 0.000 0.966 355 R HN 0.624 nan 8.270 nan 0.000 0.432 356 K N 2.119 122.519 120.400 0.001 0.000 2.633 356 K HA 0.053 4.373 4.320 0.000 0.000 0.283 356 K C 0.024 176.625 176.600 0.002 0.000 1.081 356 K CA -0.224 56.064 56.287 0.001 0.000 0.923 356 K CB 0.287 32.787 32.500 0.001 0.000 1.110 356 K HN 0.295 nan 8.250 nan 0.000 0.480 357 E N 0.151 120.352 120.200 0.002 0.000 2.243 357 E HA 0.271 4.621 4.350 0.000 0.000 0.260 357 E C -2.350 174.251 176.600 0.002 0.000 0.985 357 E CA -2.594 53.807 56.400 0.002 0.000 0.858 357 E CB 0.615 30.316 29.700 0.002 0.000 1.210 357 E HN 0.372 nan 8.360 nan 0.000 0.411 358 P HA -0.028 nan 4.420 nan 0.000 0.197 358 P C -0.281 177.020 177.300 0.001 0.000 1.121 358 P CA 0.812 63.913 63.100 0.002 0.000 1.318 358 P CB -0.566 31.135 31.700 0.002 0.000 1.634 359 E N 0.000 120.201 120.200 0.001 0.000 2.725 359 E HA 0.000 4.350 4.350 0.000 0.000 0.291 359 E CA 0.000 56.400 56.400 0.001 0.000 0.976 359 E CB 0.000 29.700 29.700 0.000 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440