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 3pnu_1_B DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAM KLKNPLDMHL HLRDNQMLEL IAPLSARDFC AAVIMPNLIP DATA SEQUENCE PLCNLEDLKA YKMRILKACK DENFTPLMTL FFKNYDEKFL YSAKDEIFGI DATA SEQUENCE XLYPAGITTN XXXXXSSFDI EYLKPTLEAM SDLNIPLLVH GETNDFVMDR DATA SEQUENCE ESNFAKIYEK LAKHFPRLKI VMEHITTKTL CELLKDYENL YATITLHHLI DATA SEQUENCE ITLDDVIGGK MNPHLFCKPI AKRYEDKEAL CELAFSGYEK VMFGSDSAPH DATA SEQUENCE PKDXXXXXGC AAGVFSAPVI LPVLAELFKQ NSSEENLQKF LSDNTCKIYD DATA SEQUENCE LKFKEDKILT LEEKEWQVPN VYEDKYNQVV PYMAGEILKF QLKH 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.654 176.600 0.089 0.000 1.382 -8 E CA 0.000 56.434 56.400 0.056 0.000 0.976 -8 E CB 0.000 29.742 29.700 0.071 0.000 0.812 -7 N N 3.441 122.190 118.700 0.081 0.000 2.061 -7 N HA -0.114 4.625 4.740 -0.001 0.000 0.193 -7 N C 0.573 176.174 175.510 0.153 0.000 1.030 -7 N CA 1.250 54.360 53.050 0.100 0.000 0.856 -7 N CB 0.146 38.667 38.487 0.057 0.000 1.023 -7 N HN 0.545 nan 8.380 nan 0.000 0.424 -6 L N 0.341 121.624 121.223 0.101 0.000 2.312 -6 L HA 0.369 4.708 4.340 -0.001 0.000 0.281 -6 L C -1.061 175.880 176.870 0.118 0.000 1.070 -6 L CA -0.857 53.997 54.840 0.024 0.000 0.805 -6 L CB 0.567 42.587 42.059 -0.067 0.000 1.174 -6 L HN 0.328 nan 8.230 nan 0.000 0.434 -5 Y N 1.718 121.958 120.300 -0.100 0.000 2.705 -5 Y HA 0.592 5.141 4.550 -0.002 0.000 0.332 -5 Y C -1.836 173.980 175.900 -0.139 0.000 1.221 -5 Y CA -1.594 56.496 58.100 -0.016 0.000 1.059 -5 Y CB 0.838 39.345 38.460 0.079 0.000 1.298 -5 Y HN 0.347 nan 8.280 nan 0.000 0.459 -4 F N 2.074 122.100 119.950 0.128 0.000 2.421 -4 F HA 0.308 4.835 4.527 -0.001 0.000 0.337 -4 F C 1.613 177.481 175.800 0.113 0.000 1.105 -4 F CA -0.595 57.425 58.000 0.033 0.000 1.049 -4 F CB 1.857 40.887 39.000 0.050 0.000 1.139 -4 F HN 0.695 nan 8.300 nan 0.000 0.479 -3 Q N 1.603 121.502 119.800 0.164 0.000 2.133 -3 Q HA -0.222 4.117 4.340 -0.001 0.000 0.208 -3 Q C 1.991 178.115 176.000 0.206 0.000 0.991 -3 Q CA 2.545 58.445 55.803 0.162 0.000 0.867 -3 Q CB -0.227 28.556 28.738 0.074 0.000 0.911 -3 Q HN 0.802 nan 8.270 nan 0.000 0.417 -2 S N -0.309 115.505 115.700 0.191 0.000 2.515 -2 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 -2 S C 0.714 175.383 174.600 0.115 0.000 0.987 -2 S CA 0.647 58.920 58.200 0.122 0.000 0.936 -2 S CB 0.056 63.300 63.200 0.073 0.000 0.766 -2 S HN 0.308 nan 8.310 nan 0.000 0.528 -1 N N 0.362 119.178 118.700 0.192 0.000 2.725 -1 N HA 0.559 5.298 4.740 -0.001 0.000 0.248 -1 N C 0.189 175.816 175.510 0.196 0.000 1.402 -1 N CA 0.181 53.316 53.050 0.141 0.000 0.766 -1 N CB 0.933 39.471 38.487 0.085 0.000 1.223 -1 N HN 0.153 nan 8.380 nan 0.000 0.515 0 A N 1.889 124.807 122.820 0.163 0.000 1.984 0 A HA 0.360 4.679 4.320 -0.001 0.000 0.214 0 A C 0.649 178.143 177.584 -0.151 0.000 1.173 0 A CA 0.807 52.886 52.037 0.069 0.000 0.673 0 A CB 0.223 19.399 19.000 0.292 0.000 0.830 0 A HN 0.507 nan 8.150 nan 0.000 0.453 1 M N -1.093 118.422 119.600 -0.143 0.000 2.413 1 M HA 0.324 4.803 4.480 -0.001 0.000 0.287 1 M C -1.563 174.652 176.300 -0.142 0.000 1.186 1 M CA -0.340 54.845 55.300 -0.193 0.000 0.927 1 M CB 2.686 35.101 32.600 -0.307 0.000 1.715 1 M HN 0.126 nan 8.290 nan 0.000 0.478 2 K N 3.226 123.548 120.400 -0.130 0.000 2.426 2 K HA 0.789 5.108 4.320 -0.001 0.000 0.254 2 K C -2.021 174.499 176.600 -0.134 0.000 0.936 2 K CA -0.469 55.747 56.287 -0.117 0.000 0.801 2 K CB 1.690 34.138 32.500 -0.087 0.000 1.139 2 K HN 0.672 nan 8.250 nan 0.000 0.424 3 L N 3.520 124.652 121.223 -0.152 0.000 2.386 3 L HA 0.516 4.855 4.340 -0.001 0.000 0.271 3 L C -0.641 176.129 176.870 -0.166 0.000 0.993 3 L CA -0.896 53.844 54.840 -0.167 0.000 0.819 3 L CB 2.080 44.013 42.059 -0.210 0.000 1.294 3 L HN 0.519 nan 8.230 nan 0.000 0.414 4 K N 3.303 123.608 120.400 -0.158 0.000 2.323 4 K HA 0.297 4.616 4.320 -0.001 0.000 0.259 4 K C -0.659 175.802 176.600 -0.232 0.000 0.947 4 K CA -0.515 55.665 56.287 -0.178 0.000 0.819 4 K CB 0.892 33.307 32.500 -0.142 0.000 1.109 4 K HN 0.652 nan 8.250 nan 0.000 0.429 5 N N 2.531 121.043 118.700 -0.314 0.000 2.671 5 N HA -0.120 4.619 4.740 -0.001 0.000 0.261 5 N C -2.719 172.644 175.510 -0.246 0.000 1.053 5 N CA 0.423 53.200 53.050 -0.455 0.000 0.732 5 N CB -0.996 36.923 38.487 -0.947 0.000 0.887 5 N HN 0.501 nan 8.380 nan 0.000 0.546 6 P HA 0.219 nan 4.420 nan 0.000 0.276 6 P C 0.133 177.570 177.300 0.229 0.000 1.235 6 P CA -0.003 63.054 63.100 -0.072 0.000 0.772 6 P CB 0.704 32.201 31.700 -0.339 0.000 0.871 7 L N 2.721 124.125 121.223 0.302 0.000 2.346 7 L HA 0.483 4.822 4.340 -0.001 0.000 0.276 7 L C 0.327 177.364 176.870 0.279 0.000 1.006 7 L CA -0.636 54.380 54.840 0.294 0.000 0.817 7 L CB 1.795 43.928 42.059 0.124 0.000 1.272 7 L HN 0.229 nan 8.230 nan 0.000 0.421 8 D N 3.623 123.999 120.400 -0.041 0.000 2.454 8 D HA 0.240 4.879 4.640 -0.001 0.000 0.225 8 D C 0.396 176.571 176.300 -0.207 0.000 1.081 8 D CA -0.401 53.454 54.000 -0.241 0.000 0.864 8 D CB 1.128 41.490 40.800 -0.731 0.000 1.040 8 D HN 0.320 nan 8.370 nan 0.000 0.517 9 M N 2.328 121.826 119.600 -0.170 0.000 2.633 9 M HA 0.060 4.539 4.480 -0.001 0.000 0.226 9 M C -0.108 176.125 176.300 -0.111 0.000 1.137 9 M CA 0.230 55.432 55.300 -0.164 0.000 1.020 9 M CB -1.342 31.210 32.600 -0.079 0.000 1.675 9 M HN 0.463 nan 8.290 nan 0.000 0.500 10 H N 0.025 118.941 119.070 -0.256 0.000 3.243 10 H HA 0.482 5.037 4.556 -0.001 0.000 0.330 10 H C -2.065 173.139 175.328 -0.207 0.000 1.269 10 H CA -0.561 55.358 56.048 -0.216 0.000 1.632 10 H CB 0.822 30.467 29.762 -0.195 0.000 1.982 10 H HN 0.140 nan 8.280 nan 0.000 0.536 11 L N 4.165 125.300 121.223 -0.146 0.000 2.388 11 L HA 0.486 4.826 4.340 -0.001 0.000 0.264 11 L C -1.461 175.318 176.870 -0.152 0.000 0.998 11 L CA -0.493 54.309 54.840 -0.063 0.000 0.817 11 L CB 1.730 43.754 42.059 -0.059 0.000 1.338 11 L HN 0.677 nan 8.230 nan 0.000 0.414 12 H N 6.600 125.756 119.070 0.143 0.000 2.595 12 H HA 0.395 4.950 4.556 -0.002 0.000 0.313 12 H C 0.086 175.493 175.328 0.132 0.000 1.023 12 H CA -0.256 55.879 56.048 0.145 0.000 1.218 12 H CB 1.955 31.809 29.762 0.153 0.000 1.403 12 H HN 0.637 nan 8.280 nan 0.000 0.477 13 L N 2.445 123.806 121.223 0.230 0.000 2.640 13 L HA 0.063 4.402 4.340 -0.001 0.000 0.230 13 L C 0.705 177.681 176.870 0.177 0.000 1.123 13 L CA -0.039 54.906 54.840 0.175 0.000 0.900 13 L CB 0.103 42.233 42.059 0.118 0.000 1.146 13 L HN 0.485 nan 8.230 nan 0.000 0.484 14 R N 0.569 121.185 120.500 0.193 0.000 3.748 14 R HA -0.241 4.098 4.340 -0.001 0.000 0.513 14 R C -0.234 176.167 176.300 0.169 0.000 0.241 14 R CA 1.286 57.452 56.100 0.110 0.000 1.601 14 R CB -1.231 29.076 30.300 0.012 0.000 0.984 14 R HN 0.221 nan 8.270 nan 0.000 0.573 15 D N -0.320 120.131 120.400 0.086 0.000 2.643 15 D HA 0.413 5.052 4.640 -0.001 0.000 0.283 15 D C 0.137 176.462 176.300 0.041 0.000 1.242 15 D CA 0.232 54.302 54.000 0.117 0.000 0.863 15 D CB 0.701 41.519 40.800 0.029 0.000 1.382 15 D HN 0.442 nan 8.370 nan 0.000 0.444 16 N N -0.031 118.691 118.700 0.036 0.000 1.170 16 N HA -0.294 4.445 4.740 -0.001 0.000 0.121 16 N C 1.204 176.677 175.510 -0.062 0.000 0.786 16 N CA 1.573 54.608 53.050 -0.026 0.000 0.876 16 N CB -1.023 37.433 38.487 -0.051 0.000 1.094 16 N HN 0.504 nan 8.380 nan 0.000 0.586 17 Q N -0.160 119.565 119.800 -0.126 0.000 2.135 17 Q HA 0.008 4.347 4.340 -0.001 0.000 0.204 17 Q C 2.085 178.050 176.000 -0.058 0.000 0.981 17 Q CA 2.279 57.978 55.803 -0.172 0.000 0.856 17 Q CB -0.228 28.318 28.738 -0.321 0.000 0.902 17 Q HN 0.583 nan 8.270 nan 0.000 0.425 18 M N 0.094 119.673 119.600 -0.036 0.000 2.086 18 M HA -0.089 4.390 4.480 -0.001 0.000 0.261 18 M C 1.741 178.029 176.300 -0.020 0.000 1.067 18 M CA 1.268 56.550 55.300 -0.029 0.000 1.116 18 M CB -0.478 32.096 32.600 -0.044 0.000 1.348 18 M HN 0.312 nan 8.290 nan 0.000 0.407 19 L N 0.504 121.729 121.223 0.003 0.000 2.043 19 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 19 L C 1.890 178.761 176.870 0.002 0.000 1.075 19 L CA 2.126 56.980 54.840 0.023 0.000 0.752 19 L CB -0.898 41.198 42.059 0.062 0.000 0.891 19 L HN 0.501 nan 8.230 nan 0.000 0.432 20 E N -0.883 119.313 120.200 -0.005 0.000 2.150 20 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 20 E C 2.077 178.684 176.600 0.011 0.000 0.985 20 E CA 1.232 57.630 56.400 -0.003 0.000 0.814 20 E CB -0.283 29.413 29.700 -0.006 0.000 0.752 20 E HN 0.455 nan 8.360 nan 0.000 0.466 21 L N 1.207 122.440 121.223 0.017 0.000 2.072 21 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 21 L C 2.061 178.947 176.870 0.028 0.000 1.079 21 L CA 1.500 56.360 54.840 0.033 0.000 0.752 21 L CB -0.197 41.878 42.059 0.027 0.000 0.906 21 L HN 0.195 nan 8.230 nan 0.000 0.436 22 I N -3.981 116.594 120.570 0.008 0.000 3.462 22 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 22 I C 2.184 178.330 176.117 0.048 0.000 1.236 22 I CA 0.748 62.086 61.300 0.063 0.000 1.418 22 I CB -0.638 37.380 38.000 0.030 0.000 1.102 22 I HN 0.072 nan 8.210 nan 0.000 0.441 23 A N 2.545 125.356 122.820 -0.014 0.000 1.908 23 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 23 A C 0.165 177.646 177.584 -0.172 0.000 1.181 23 A CA 1.798 53.777 52.037 -0.097 0.000 0.627 23 A CB -1.944 16.993 19.000 -0.104 0.000 0.818 23 A HN 0.398 nan 8.150 nan 0.000 0.445 24 P HA -0.106 nan 4.420 nan 0.000 0.218 24 P C 1.326 178.539 177.300 -0.146 0.000 1.149 24 P CA 0.748 63.767 63.100 -0.135 0.000 0.817 24 P CB -0.161 31.494 31.700 -0.075 0.000 0.785 25 L N -1.510 119.649 121.223 -0.106 0.000 2.131 25 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 25 L C 2.171 178.991 176.870 -0.085 0.000 1.092 25 L CA 1.401 56.162 54.840 -0.131 0.000 0.759 25 L CB -0.816 41.172 42.059 -0.118 0.000 0.903 25 L HN 0.014 nan 8.230 nan 0.000 0.435 26 S N -0.276 115.377 115.700 -0.079 0.000 2.387 26 S HA 0.060 4.529 4.470 -0.001 0.000 0.221 26 S C 2.254 176.806 174.600 -0.080 0.000 1.041 26 S CA 0.715 58.912 58.200 -0.004 0.000 0.959 26 S CB -0.053 63.090 63.200 -0.094 0.000 0.843 26 S HN 0.416 nan 8.310 nan 0.000 0.488 27 A N 3.180 125.722 122.820 -0.464 0.000 1.892 27 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 27 A C 2.099 179.602 177.584 -0.135 0.000 1.188 27 A CA 2.045 53.695 52.037 -0.644 0.000 0.631 27 A CB -0.761 17.852 19.000 -0.644 0.000 0.822 27 A HN 0.646 nan 8.150 nan 0.000 0.447 28 R N -1.232 119.213 120.500 -0.090 0.000 2.189 28 R HA -0.086 4.253 4.340 -0.001 0.000 0.223 28 R C 0.163 176.486 176.300 0.039 0.000 1.092 28 R CA 1.710 57.806 56.100 -0.007 0.000 0.989 28 R CB -0.391 29.887 30.300 -0.038 0.000 0.876 28 R HN 0.324 nan 8.270 nan 0.000 0.457 29 D N -0.820 119.603 120.400 0.039 0.000 2.407 29 D HA 0.206 4.846 4.640 -0.001 0.000 0.208 29 D C -0.638 175.421 176.300 -0.401 0.000 1.083 29 D CA 0.326 54.246 54.000 -0.134 0.000 0.844 29 D CB 0.355 41.059 40.800 -0.160 0.000 0.967 29 D HN 0.063 nan 8.370 nan 0.000 0.506 30 F N -0.128 119.871 119.950 0.081 0.000 2.576 30 F HA 0.179 4.705 4.527 -0.002 0.000 0.313 30 F C 1.391 177.332 175.800 0.236 0.000 1.078 30 F CA -1.221 56.864 58.000 0.141 0.000 0.921 30 F CB 1.512 40.642 39.000 0.218 0.000 1.232 30 F HN -0.108 nan 8.300 nan 0.000 0.459 31 C N 0.151 119.606 119.300 0.258 0.000 2.563 31 C HA 0.789 5.248 4.460 -0.001 0.000 0.268 31 C C 0.631 175.626 174.990 0.008 0.000 1.365 31 C CA 0.292 59.392 59.018 0.136 0.000 1.754 31 C CB -1.193 26.518 27.740 -0.048 0.000 1.932 31 C HN 0.796 nan 8.230 nan 0.000 0.536 32 A N -0.193 122.624 122.820 -0.005 0.000 2.599 32 A HA 0.819 5.138 4.320 -0.001 0.000 0.294 32 A C -1.066 176.397 177.584 -0.201 0.000 1.055 32 A CA 0.336 52.147 52.037 -0.377 0.000 0.683 32 A CB 0.378 19.241 19.000 -0.229 0.000 1.278 32 A HN 1.723 nan 8.150 nan 0.000 0.412 33 A N 0.481 123.091 122.820 -0.349 0.000 2.520 33 A HA 0.679 4.998 4.320 -0.001 0.000 0.298 33 A C -0.950 176.460 177.584 -0.290 0.000 1.051 33 A CA -0.453 51.464 52.037 -0.201 0.000 0.690 33 A CB 1.309 20.325 19.000 0.028 0.000 1.281 33 A HN 1.634 nan 8.150 nan 0.000 0.402 34 V N 3.965 123.676 119.914 -0.338 0.000 2.439 34 V HA 0.142 4.261 4.120 -0.001 0.000 0.271 34 V C -0.133 175.835 176.094 -0.210 0.000 1.040 34 V CA -0.049 62.040 62.300 -0.351 0.000 1.002 34 V CB 0.395 32.001 31.823 -0.361 0.000 1.000 34 V HN 0.585 nan 8.190 nan 0.000 0.477 35 I N 6.575 127.063 120.570 -0.136 0.000 2.312 35 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 35 I C 0.371 176.472 176.117 -0.026 0.000 1.031 35 I CA -0.573 60.694 61.300 -0.056 0.000 1.293 35 I CB 1.077 39.078 38.000 0.002 0.000 1.403 35 I HN 0.449 nan 8.210 nan 0.000 0.484 36 M N 9.282 128.812 119.600 -0.118 0.000 2.243 36 M HA 0.215 4.695 4.480 -0.001 0.000 0.341 36 M C -1.521 174.876 176.300 0.162 0.000 1.130 36 M CA -2.067 53.190 55.300 -0.073 0.000 1.162 36 M CB 0.144 32.529 32.600 -0.360 0.000 1.497 36 M HN 0.268 nan 8.290 nan 0.000 0.456 37 P HA 0.075 nan 4.420 nan 0.000 0.263 37 P C -0.305 177.152 177.300 0.261 0.000 1.448 37 P CA 0.062 63.321 63.100 0.264 0.000 0.983 37 P CB -0.403 31.494 31.700 0.329 0.000 1.481 38 N N 1.280 120.152 118.700 0.287 0.000 3.243 38 N HA 0.037 4.776 4.740 -0.001 0.000 0.310 38 N C -0.040 175.477 175.510 0.012 0.000 1.313 38 N CA 0.026 53.158 53.050 0.137 0.000 1.204 38 N CB -0.778 37.720 38.487 0.019 0.000 1.483 38 N HN 0.180 nan 8.380 nan 0.000 0.553 39 L N -0.104 121.081 121.223 -0.062 0.000 2.490 39 L HA 0.409 4.748 4.340 -0.001 0.000 0.245 39 L C 0.145 176.932 176.870 -0.139 0.000 1.185 39 L CA -1.052 53.703 54.840 -0.142 0.000 0.813 39 L CB 0.376 42.270 42.059 -0.276 0.000 1.233 39 L HN 0.081 nan 8.230 nan 0.000 0.489 40 I N 1.098 121.590 120.570 -0.129 0.000 2.405 40 I HA 0.323 4.492 4.170 -0.001 0.000 0.280 40 I C -1.831 174.219 176.117 -0.111 0.000 1.027 40 I CA -1.287 59.943 61.300 -0.118 0.000 1.161 40 I CB 0.292 38.241 38.000 -0.086 0.000 1.300 40 I HN 0.389 nan 8.210 nan 0.000 0.463 41 P HA 0.575 nan 4.420 nan 0.000 0.279 41 P C -2.832 174.355 177.300 -0.188 0.000 1.276 41 P CA -1.783 61.221 63.100 -0.161 0.000 0.801 41 P CB -0.023 31.590 31.700 -0.145 0.000 1.127 42 P HA 0.154 nan 4.420 nan 0.000 0.272 42 P C -0.409 176.815 177.300 -0.126 0.000 1.223 42 P CA -0.033 62.909 63.100 -0.263 0.000 0.784 42 P CB 0.278 31.531 31.700 -0.745 0.000 0.923 43 L N 2.459 123.686 121.223 0.008 0.000 2.407 43 L HA 0.103 4.442 4.340 -0.001 0.000 0.282 43 L C 0.553 177.530 176.870 0.177 0.000 1.110 43 L CA 0.056 54.941 54.840 0.076 0.000 0.863 43 L CB -0.332 41.791 42.059 0.107 0.000 1.207 43 L HN 0.509 nan 8.230 nan 0.000 0.454 44 C N 2.093 121.479 119.300 0.142 0.000 3.385 44 C HA 0.237 4.696 4.460 -0.001 0.000 0.288 44 C C 0.507 175.645 174.990 0.246 0.000 1.429 44 C CA -0.505 58.649 59.018 0.227 0.000 1.778 44 C CB -1.303 26.491 27.740 0.091 0.000 2.503 44 C HN 0.969 nan 8.230 nan 0.000 0.646 45 N N -1.146 117.682 118.700 0.213 0.000 2.396 45 N HA 0.383 5.122 4.740 -0.001 0.000 0.275 45 N C 0.020 175.659 175.510 0.214 0.000 1.218 45 N CA -0.861 52.347 53.050 0.263 0.000 0.812 45 N CB 0.390 38.980 38.487 0.172 0.000 1.592 45 N HN -0.089 nan 8.380 nan 0.000 0.480 46 L N -0.275 121.074 121.223 0.210 0.000 2.275 46 L HA -0.018 4.321 4.340 -0.001 0.000 0.215 46 L C 1.171 178.079 176.870 0.064 0.000 1.119 46 L CA 1.191 56.080 54.840 0.082 0.000 0.790 46 L CB -0.326 41.721 42.059 -0.019 0.000 0.919 46 L HN 0.662 nan 8.230 nan 0.000 0.443 47 E N -0.137 120.108 120.200 0.075 0.000 2.076 47 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 47 E C 1.802 178.439 176.600 0.061 0.000 0.979 47 E CA 0.799 57.232 56.400 0.056 0.000 0.807 47 E CB -0.079 29.651 29.700 0.050 0.000 0.761 47 E HN 0.319 nan 8.360 nan 0.000 0.454 48 D N 0.085 120.527 120.400 0.070 0.000 2.178 48 D HA -0.111 4.529 4.640 -0.001 0.000 0.202 48 D C 1.928 178.290 176.300 0.104 0.000 0.974 48 D CA 0.469 54.509 54.000 0.067 0.000 0.841 48 D CB -0.049 40.777 40.800 0.044 0.000 0.953 48 D HN 0.079 nan 8.370 nan 0.000 0.478 49 L N 1.457 122.748 121.223 0.114 0.000 1.994 49 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 49 L C 2.062 179.011 176.870 0.131 0.000 1.071 49 L CA 1.794 56.722 54.840 0.147 0.000 0.745 49 L CB -0.217 41.907 42.059 0.109 0.000 0.892 49 L HN -0.170 nan 8.230 nan 0.000 0.431 50 K N -0.711 119.735 120.400 0.077 0.000 2.057 50 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 50 K C 2.079 178.715 176.600 0.060 0.000 1.049 50 K CA 1.278 57.593 56.287 0.048 0.000 0.931 50 K CB -0.418 32.097 32.500 0.024 0.000 0.714 50 K HN 0.467 nan 8.250 nan 0.000 0.440 51 A N 0.794 123.662 122.820 0.080 0.000 1.902 51 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 51 A C 2.072 179.737 177.584 0.135 0.000 1.181 51 A CA 1.319 53.407 52.037 0.084 0.000 0.623 51 A CB -0.692 18.353 19.000 0.075 0.000 0.818 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 Y N 0.673 120.982 120.300 0.016 0.000 2.163 52 Y HA -0.158 4.391 4.550 -0.002 0.000 0.288 52 Y C 2.300 178.214 175.900 0.022 0.000 1.136 52 Y CA 2.004 60.116 58.100 0.020 0.000 1.147 52 Y CB -0.499 37.977 38.460 0.027 0.000 0.987 52 Y HN 0.353 nan 8.280 nan 0.000 0.509 53 K N -0.060 120.326 120.400 -0.024 0.000 2.074 53 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 53 K C 2.382 178.933 176.600 -0.082 0.000 1.048 53 K CA 2.066 58.284 56.287 -0.115 0.000 0.926 53 K CB -0.397 32.076 32.500 -0.045 0.000 0.713 53 K HN 0.456 nan 8.250 nan 0.000 0.444 54 M N 0.412 119.999 119.600 -0.023 0.000 2.117 54 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 54 M C 2.027 178.319 176.300 -0.015 0.000 1.065 54 M CA 1.543 56.837 55.300 -0.010 0.000 1.114 54 M CB -0.007 32.599 32.600 0.010 0.000 1.361 54 M HN 0.124 nan 8.290 nan 0.000 0.408 55 R N 0.105 120.602 120.500 -0.005 0.000 2.096 55 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 55 R C 2.034 178.306 176.300 -0.046 0.000 1.127 55 R CA 1.644 57.745 56.100 0.001 0.000 0.968 55 R CB -0.547 29.795 30.300 0.070 0.000 0.861 55 R HN 0.462 nan 8.270 nan 0.000 0.440 56 I N 0.866 121.358 120.570 -0.130 0.000 2.179 56 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 56 I C 2.252 178.347 176.117 -0.036 0.000 1.088 56 I CA 1.297 62.519 61.300 -0.129 0.000 1.357 56 I CB -0.325 37.540 38.000 -0.225 0.000 1.051 56 I HN 0.127 nan 8.210 nan 0.000 0.409 57 L N 0.495 121.707 121.223 -0.018 0.000 2.127 57 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 57 L C 2.588 179.464 176.870 0.010 0.000 1.089 57 L CA 1.427 56.279 54.840 0.020 0.000 0.757 57 L CB -0.507 41.559 42.059 0.012 0.000 0.899 57 L HN 0.219 nan 8.230 nan 0.000 0.434 58 K N -0.249 120.149 120.400 -0.004 0.000 2.062 58 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 58 K C 2.224 178.819 176.600 -0.008 0.000 1.051 58 K CA 1.226 57.512 56.287 -0.002 0.000 0.941 58 K CB -0.141 32.358 32.500 -0.002 0.000 0.719 58 K HN 0.256 nan 8.250 nan 0.000 0.440 59 A N 1.420 124.229 122.820 -0.017 0.000 1.968 59 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 59 A C 2.551 180.110 177.584 -0.042 0.000 1.169 59 A CA 1.567 53.589 52.037 -0.024 0.000 0.638 59 A CB -0.957 18.027 19.000 -0.027 0.000 0.812 59 A HN 0.628 nan 8.150 nan 0.000 0.446 60 C N -0.017 119.249 119.300 -0.056 0.000 2.453 60 C HA 0.094 4.553 4.460 -0.001 0.000 0.277 60 C C 1.542 176.496 174.990 -0.061 0.000 1.262 60 C CA 0.674 59.630 59.018 -0.104 0.000 1.718 60 C CB -1.318 26.338 27.740 -0.141 0.000 2.031 60 C HN 0.810 nan 8.230 nan 0.000 0.480 61 K N 1.132 121.521 120.400 -0.018 0.000 3.490 61 K HA -0.270 4.049 4.320 -0.001 0.000 0.273 61 K C -0.275 176.322 176.600 -0.004 0.000 0.916 61 K CA 1.465 57.750 56.287 -0.003 0.000 0.718 61 K CB -2.114 30.384 32.500 -0.004 0.000 1.477 61 K HN 0.755 nan 8.250 nan 0.000 0.452 62 D N 0.863 121.268 120.400 0.009 0.000 2.969 62 D HA 0.019 4.658 4.640 -0.001 0.000 0.317 62 D C -0.649 175.693 176.300 0.070 0.000 1.650 62 D CA -0.351 53.660 54.000 0.019 0.000 0.789 62 D CB 0.508 41.297 40.800 -0.018 0.000 1.277 62 D HN 0.483 nan 8.370 nan 0.000 0.463 63 E N 0.702 120.951 120.200 0.081 0.000 2.568 63 E HA -0.053 4.296 4.350 -0.001 0.000 0.262 63 E C -0.412 176.231 176.600 0.072 0.000 0.961 63 E CA 0.428 56.886 56.400 0.098 0.000 0.945 63 E CB 0.176 29.913 29.700 0.062 0.000 0.924 63 E HN 0.186 nan 8.360 nan 0.000 0.467 64 N N 3.799 122.544 118.700 0.075 0.000 2.452 64 N HA 0.288 5.027 4.740 -0.001 0.000 0.266 64 N C -1.139 174.487 175.510 0.192 0.000 1.175 64 N CA -0.092 53.016 53.050 0.096 0.000 0.945 64 N CB 0.345 38.868 38.487 0.059 0.000 1.063 64 N HN 0.321 nan 8.380 nan 0.000 0.472 65 F N 1.683 121.641 119.950 0.013 0.000 2.839 65 F HA 0.208 4.734 4.527 -0.001 0.000 0.344 65 F C -1.193 174.606 175.800 -0.002 0.000 1.242 65 F CA -0.496 57.514 58.000 0.015 0.000 1.091 65 F CB 1.313 40.320 39.000 0.013 0.000 1.374 65 F HN 0.173 nan 8.300 nan 0.000 0.553 66 T N 7.985 122.137 114.554 -0.669 0.000 2.770 66 T HA 0.390 4.739 4.350 -0.001 0.000 0.297 66 T C -2.769 171.456 174.700 -0.791 0.000 0.997 66 T CA -1.312 60.476 62.100 -0.521 0.000 0.949 66 T CB 1.135 69.832 68.868 -0.286 0.000 0.941 66 T HN 0.254 nan 8.240 nan 0.000 0.457 67 P HA 0.246 nan 4.420 nan 0.000 0.276 67 P C -0.667 176.459 177.300 -0.290 0.000 1.243 67 P CA -0.402 62.476 63.100 -0.369 0.000 0.768 67 P CB 0.690 32.314 31.700 -0.125 0.000 0.856 68 L N 4.553 125.582 121.223 -0.323 0.000 2.268 68 L HA 0.274 4.613 4.340 -0.001 0.000 0.289 68 L C 0.900 177.674 176.870 -0.160 0.000 1.064 68 L CA -0.489 54.167 54.840 -0.306 0.000 0.824 68 L CB 0.220 41.899 42.059 -0.634 0.000 1.202 68 L HN 0.194 nan 8.230 nan 0.000 0.433 69 M N 2.613 122.175 119.600 -0.062 0.000 2.250 69 M HA 0.372 4.852 4.480 -0.001 0.000 0.344 69 M C 0.408 176.747 176.300 0.065 0.000 1.150 69 M CA -0.057 55.248 55.300 0.008 0.000 1.147 69 M CB 1.028 33.636 32.600 0.013 0.000 1.498 69 M HN 0.563 nan 8.290 nan 0.000 0.461 70 T N 0.278 114.888 114.554 0.092 0.000 2.883 70 T HA 0.846 5.195 4.350 -0.001 0.000 0.296 70 T C -0.640 174.145 174.700 0.141 0.000 1.117 70 T CA -0.996 61.166 62.100 0.103 0.000 1.006 70 T CB 1.622 70.548 68.868 0.097 0.000 1.191 70 T HN 0.532 nan 8.240 nan 0.000 0.508 71 L N 1.190 122.501 121.223 0.147 0.000 2.330 71 L HA 0.630 4.969 4.340 -0.001 0.000 0.271 71 L C -0.485 176.587 176.870 0.336 0.000 1.013 71 L CA -1.318 53.660 54.840 0.230 0.000 0.816 71 L CB 1.766 43.923 42.059 0.163 0.000 1.287 71 L HN 0.737 nan 8.230 nan 0.000 0.435 72 F N 1.442 121.550 119.950 0.263 0.000 2.456 72 F HA 0.233 4.759 4.527 -0.002 0.000 0.358 72 F C 0.070 176.090 175.800 0.366 0.000 1.095 72 F CA -0.274 57.917 58.000 0.318 0.000 1.216 72 F CB 0.594 39.741 39.000 0.245 0.000 1.125 72 F HN 0.220 nan 8.300 nan 0.000 0.549 73 F N 7.530 127.459 119.950 -0.036 0.000 2.529 73 F HA 0.291 4.818 4.527 -0.001 0.000 0.365 73 F C -0.220 175.661 175.800 0.135 0.000 1.102 73 F CA 0.238 58.296 58.000 0.097 0.000 1.271 73 F CB 0.168 39.151 39.000 -0.028 0.000 1.120 73 F HN 0.612 nan 8.300 nan 0.000 0.579 74 K N 2.946 122.867 120.400 -0.799 0.000 2.556 74 K HA 0.318 4.638 4.320 -0.001 0.000 0.289 74 K C -1.377 174.512 176.600 -1.185 0.000 1.040 74 K CA -1.089 54.827 56.287 -0.619 0.000 0.894 74 K CB 0.633 32.849 32.500 -0.473 0.000 1.547 74 K HN 0.472 nan 8.250 nan 0.000 0.417 75 N N 1.246 119.494 118.700 -0.752 0.000 2.744 75 N HA 0.052 4.791 4.740 -0.001 0.000 0.290 75 N C -1.342 173.825 175.510 -0.571 0.000 1.206 75 N CA -0.048 52.541 53.050 -0.768 0.000 1.119 75 N CB -0.920 37.096 38.487 -0.784 0.000 1.449 75 N HN 0.443 nan 8.380 nan 0.000 0.514 76 Y N 0.402 120.448 120.300 -0.423 0.000 2.304 76 Y HA 0.132 4.681 4.550 -0.002 0.000 0.327 76 Y C 0.933 176.743 175.900 -0.150 0.000 1.209 76 Y CA -0.836 57.081 58.100 -0.305 0.000 1.299 76 Y CB 0.641 38.959 38.460 -0.237 0.000 1.249 76 Y HN 0.394 nan 8.280 nan 0.000 0.519 77 D N 0.125 120.591 120.400 0.110 0.000 2.332 77 D HA 0.056 4.696 4.640 -0.001 0.000 0.252 77 D C 0.856 177.249 176.300 0.155 0.000 1.050 77 D CA -0.626 53.431 54.000 0.094 0.000 0.970 77 D CB 0.831 41.667 40.800 0.059 0.000 1.141 77 D HN 0.515 nan 8.370 nan 0.000 0.485 78 E N 0.818 121.079 120.200 0.103 0.000 2.070 78 E HA -0.294 4.056 4.350 -0.001 0.000 0.197 78 E C 1.652 178.328 176.600 0.127 0.000 1.004 78 E CA 1.895 58.356 56.400 0.103 0.000 0.805 78 E CB -0.111 29.628 29.700 0.065 0.000 0.744 78 E HN 0.732 nan 8.360 nan 0.000 0.451 79 K N -0.523 119.940 120.400 0.105 0.000 2.032 79 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 79 K C 2.346 179.038 176.600 0.153 0.000 1.048 79 K CA 1.740 58.083 56.287 0.094 0.000 0.927 79 K CB -0.917 31.620 32.500 0.061 0.000 0.712 79 K HN 0.117 nan 8.250 nan 0.000 0.441 80 F N 2.342 122.321 119.950 0.049 0.000 2.102 80 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 80 F C 1.958 177.750 175.800 -0.014 0.000 1.105 80 F CA 1.324 59.342 58.000 0.029 0.000 1.239 80 F CB -0.127 38.903 39.000 0.050 0.000 0.991 80 F HN -0.099 nan 8.300 nan 0.000 0.474 81 L N -0.991 120.311 121.223 0.133 0.000 2.083 81 L HA -0.256 4.083 4.340 -0.001 0.000 0.209 81 L C 2.383 179.200 176.870 -0.089 0.000 1.083 81 L CA 1.683 56.508 54.840 -0.025 0.000 0.752 81 L CB -1.133 40.961 42.059 0.058 0.000 0.899 81 L HN 0.260 nan 8.230 nan 0.000 0.433 82 Y N 0.239 120.477 120.300 -0.103 0.000 2.207 82 Y HA -0.338 4.211 4.550 -0.001 0.000 0.287 82 Y C 2.971 178.778 175.900 -0.154 0.000 1.156 82 Y CA 1.860 59.900 58.100 -0.100 0.000 1.182 82 Y CB -0.089 38.336 38.460 -0.059 0.000 0.979 82 Y HN 0.132 nan 8.280 nan 0.000 0.521 83 S N -0.479 115.191 115.700 -0.050 0.000 2.402 83 S HA -0.094 4.375 4.470 -0.001 0.000 0.229 83 S C 1.937 176.342 174.600 -0.325 0.000 1.021 83 S CA 1.034 59.131 58.200 -0.172 0.000 0.974 83 S CB -0.514 62.548 63.200 -0.230 0.000 0.800 83 S HN 0.556 nan 8.310 nan 0.000 0.484 84 A N 1.670 124.225 122.820 -0.441 0.000 2.169 84 A HA 0.218 4.537 4.320 -0.001 0.000 0.210 84 A C 1.862 179.279 177.584 -0.279 0.000 1.168 84 A CA 0.602 52.397 52.037 -0.404 0.000 0.813 84 A CB -0.371 18.295 19.000 -0.556 0.000 0.861 84 A HN 0.729 nan 8.150 nan 0.000 0.481 85 K N 0.171 120.406 120.400 -0.275 0.000 2.127 85 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 85 K C 0.350 176.829 176.600 -0.201 0.000 1.047 85 K CA 1.936 58.084 56.287 -0.231 0.000 0.927 85 K CB -0.444 31.903 32.500 -0.255 0.000 0.716 85 K HN 0.192 nan 8.250 nan 0.000 0.450 86 D N 0.575 120.849 120.400 -0.210 0.000 2.355 86 D HA -0.032 4.607 4.640 -0.001 0.000 0.218 86 D C 1.264 177.486 176.300 -0.131 0.000 1.004 86 D CA 0.617 54.519 54.000 -0.163 0.000 0.880 86 D CB 0.284 40.986 40.800 -0.162 0.000 0.911 86 D HN 0.341 nan 8.370 nan 0.000 0.528 87 E N -0.001 120.117 120.200 -0.138 0.000 2.447 87 E HA 0.160 4.509 4.350 -0.001 0.000 0.204 87 E C 1.096 177.647 176.600 -0.081 0.000 0.977 87 E CA -0.009 56.327 56.400 -0.105 0.000 0.950 87 E CB 1.239 30.872 29.700 -0.112 0.000 0.975 87 E HN 0.429 nan 8.360 nan 0.000 0.496 88 I N -3.231 117.285 120.570 -0.091 0.000 2.740 88 I HA 0.391 4.560 4.170 -0.001 0.000 0.303 88 I C 0.585 176.680 176.117 -0.037 0.000 1.044 88 I CA -0.925 60.344 61.300 -0.051 0.000 1.064 88 I CB 1.617 39.576 38.000 -0.069 0.000 1.249 88 I HN -0.250 nan 8.210 nan 0.000 0.433 89 F N 2.978 122.833 119.950 -0.157 0.000 2.446 89 F HA 0.606 5.132 4.527 -0.001 0.000 0.292 89 F C 0.776 176.457 175.800 -0.198 0.000 1.096 89 F CA 0.851 58.722 58.000 -0.215 0.000 1.438 89 F CB 0.504 39.350 39.000 -0.256 0.000 1.107 89 F HN 0.735 nan 8.300 nan 0.000 0.546 90 G N 0.095 108.784 108.800 -0.185 0.000 2.488 90 G HA2 0.458 4.417 3.960 -0.001 0.000 0.301 90 G HA3 0.458 4.417 3.960 -0.001 0.000 0.301 90 G C -1.689 173.180 174.900 -0.052 0.000 1.339 90 G CA -0.671 44.290 45.100 -0.231 0.000 0.803 90 G HN 0.087 nan 8.290 nan 0.000 0.482 94 Y N 5.679 125.842 120.300 -0.228 0.000 2.478 94 Y HA 0.623 5.172 4.550 -0.002 0.000 0.329 94 Y C -1.937 173.945 175.900 -0.029 0.000 0.967 94 Y CA -1.777 56.253 58.100 -0.117 0.000 1.255 94 Y CB 0.988 39.380 38.460 -0.113 0.000 1.103 94 Y HN 0.474 nan 8.280 nan 0.000 0.497 95 P HA 0.371 nan 4.420 nan 0.000 0.272 95 P C -1.034 176.377 177.300 0.185 0.000 1.223 95 P CA -0.325 62.898 63.100 0.205 0.000 0.784 95 P CB 1.054 32.902 31.700 0.247 0.000 0.923 96 A N 1.538 124.471 122.820 0.189 0.000 2.414 96 A HA 0.633 4.952 4.320 -0.001 0.000 0.286 96 A C 0.165 177.821 177.584 0.119 0.000 1.073 96 A CA -0.087 52.031 52.037 0.135 0.000 0.727 96 A CB 0.498 19.572 19.000 0.123 0.000 1.215 96 A HN 0.872 nan 8.150 nan 0.000 0.430 97 G N 1.599 110.461 108.800 0.104 0.000 2.623 97 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.281 97 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.281 97 G C -0.526 174.440 174.900 0.109 0.000 1.087 97 G CA 0.181 45.334 45.100 0.087 0.000 1.244 97 G HN 1.120 nan 8.290 nan 0.000 0.544 98 I N 1.250 121.892 120.570 0.120 0.000 2.439 98 I HA 0.408 4.577 4.170 -0.001 0.000 0.285 98 I C 0.258 176.430 176.117 0.091 0.000 1.021 98 I CA -0.679 60.695 61.300 0.124 0.000 1.091 98 I CB 2.213 40.300 38.000 0.145 0.000 1.242 98 I HN 0.191 nan 8.210 nan 0.000 0.439 99 T N 3.690 118.288 114.554 0.073 0.000 2.895 99 T HA 0.502 4.851 4.350 -0.001 0.000 0.283 99 T C -0.120 174.609 174.700 0.048 0.000 1.014 99 T CA -0.448 61.688 62.100 0.061 0.000 1.037 99 T CB 1.840 70.739 68.868 0.051 0.000 1.006 99 T HN 0.456 nan 8.240 nan 0.000 0.468 100 T N 3.691 118.273 114.554 0.046 0.000 2.841 100 T HA 0.557 4.906 4.350 -0.001 0.000 0.283 100 T C -0.227 174.492 174.700 0.031 0.000 1.000 100 T CA -0.865 61.255 62.100 0.033 0.000 0.977 100 T CB 1.148 70.036 68.868 0.034 0.000 0.979 100 T HN 0.409 nan 8.240 nan 0.000 0.446 108 S N -0.032 115.705 115.700 0.061 0.000 2.573 108 S HA 0.398 4.867 4.470 -0.001 0.000 0.244 108 S C -0.432 174.218 174.600 0.084 0.000 0.984 108 S CA -0.527 57.706 58.200 0.055 0.000 1.001 108 S CB -0.842 62.383 63.200 0.043 0.000 0.788 108 S HN 0.704 nan 8.310 nan 0.000 0.456 109 F N 2.794 122.706 119.950 -0.062 0.000 2.405 109 F HA 0.517 5.043 4.527 -0.001 0.000 0.355 109 F C -1.009 174.750 175.800 -0.068 0.000 1.121 109 F CA -0.898 57.056 58.000 -0.076 0.000 1.112 109 F CB 0.751 39.666 39.000 -0.141 0.000 1.126 109 F HN 0.024 nan 8.300 nan 0.000 0.481 110 D N 6.896 126.979 120.400 -0.528 0.000 2.349 110 D HA 0.179 4.818 4.640 -0.001 0.000 0.232 110 D C 1.214 177.189 176.300 -0.542 0.000 1.071 110 D CA -0.043 53.736 54.000 -0.368 0.000 0.832 110 D CB 1.339 42.017 40.800 -0.205 0.000 1.086 110 D HN 0.648 nan 8.370 nan 0.000 0.504 111 I N -1.015 119.367 120.570 -0.313 0.000 3.564 111 I HA 0.006 4.175 4.170 -0.001 0.000 0.294 111 I C 1.115 177.207 176.117 -0.042 0.000 1.289 111 I CA 0.401 61.602 61.300 -0.165 0.000 1.325 111 I CB 0.207 38.212 38.000 0.008 0.000 1.039 111 I HN 0.017 nan 8.210 nan 0.000 0.474 112 E N 1.370 121.542 120.200 -0.045 0.000 2.153 112 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 112 E C 1.842 178.478 176.600 0.061 0.000 0.988 112 E CA 1.475 57.887 56.400 0.020 0.000 0.811 112 E CB -0.609 29.097 29.700 0.010 0.000 0.746 112 E HN 0.778 nan 8.360 nan 0.000 0.466 113 Y N 1.327 121.589 120.300 -0.063 0.000 2.293 113 Y HA -0.121 4.428 4.550 -0.002 0.000 0.291 113 Y C 1.999 177.934 175.900 0.059 0.000 1.137 113 Y CA 1.183 59.270 58.100 -0.020 0.000 1.202 113 Y CB -0.114 38.315 38.460 -0.052 0.000 0.990 113 Y HN -0.069 nan 8.280 nan 0.000 0.537 114 L N -0.193 121.057 121.223 0.045 0.000 2.209 114 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 114 L C 2.569 179.471 176.870 0.053 0.000 1.094 114 L CA 0.692 55.584 54.840 0.088 0.000 0.790 114 L CB -0.684 41.427 42.059 0.087 0.000 0.932 114 L HN 0.004 nan 8.230 nan 0.000 0.447 115 K N 1.267 121.733 120.400 0.110 0.000 2.049 115 K HA -0.222 4.097 4.320 -0.001 0.000 0.219 115 K C -0.317 176.360 176.600 0.129 0.000 1.056 115 K CA 2.334 58.760 56.287 0.232 0.000 0.946 115 K CB -1.371 31.284 32.500 0.257 0.000 0.723 115 K HN 0.173 nan 8.250 nan 0.000 0.453 116 P HA -0.083 nan 4.420 nan 0.000 0.215 116 P C 1.261 178.570 177.300 0.015 0.000 1.157 116 P CA 1.777 64.897 63.100 0.033 0.000 0.868 116 P CB -0.210 31.482 31.700 -0.015 0.000 0.788 117 T N -0.170 114.372 114.554 -0.020 0.000 2.737 117 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 117 T C 1.784 176.483 174.700 -0.001 0.000 1.038 117 T CA 1.041 63.141 62.100 -0.001 0.000 1.144 117 T CB -0.949 67.891 68.868 -0.046 0.000 0.866 117 T HN 0.048 nan 8.240 nan 0.000 0.434 118 L N 0.756 121.925 121.223 -0.090 0.000 2.131 118 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 118 L C 2.767 179.464 176.870 -0.288 0.000 1.092 118 L CA 1.262 55.889 54.840 -0.355 0.000 0.759 118 L CB -0.511 40.957 42.059 -0.985 0.000 0.903 118 L HN 0.244 nan 8.230 nan 0.000 0.435 119 E N 0.596 120.753 120.200 -0.071 0.000 2.072 119 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 119 E C 2.149 178.793 176.600 0.072 0.000 0.985 119 E CA 1.465 57.939 56.400 0.125 0.000 0.801 119 E CB -0.063 29.758 29.700 0.201 0.000 0.750 119 E HN 0.362 nan 8.360 nan 0.000 0.452 120 A N 0.336 123.184 122.820 0.047 0.000 1.877 120 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 120 A C 2.314 179.919 177.584 0.036 0.000 1.186 120 A CA 1.865 53.933 52.037 0.052 0.000 0.620 120 A CB -0.609 18.427 19.000 0.059 0.000 0.822 120 A HN 0.348 nan 8.150 nan 0.000 0.443 121 M N -0.759 118.849 119.600 0.014 0.000 2.108 121 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 121 M C 2.542 178.842 176.300 -0.000 0.000 1.066 121 M CA 1.771 57.070 55.300 -0.002 0.000 1.107 121 M CB -0.360 32.237 32.600 -0.005 0.000 1.356 121 M HN 0.523 nan 8.290 nan 0.000 0.406 122 S N 0.417 116.124 115.700 0.012 0.000 2.351 122 S HA -0.191 4.278 4.470 -0.001 0.000 0.220 122 S C 1.466 176.095 174.600 0.048 0.000 1.035 122 S CA 1.805 60.034 58.200 0.048 0.000 1.031 122 S CB -0.354 62.911 63.200 0.109 0.000 0.928 122 S HN 0.410 nan 8.310 nan 0.000 0.433 123 D N 1.045 121.478 120.400 0.056 0.000 2.149 123 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 123 D C 1.530 177.851 176.300 0.036 0.000 0.990 123 D CA 0.906 54.937 54.000 0.052 0.000 0.839 123 D CB -0.278 40.559 40.800 0.062 0.000 0.948 123 D HN 0.416 nan 8.370 nan 0.000 0.460 124 L N 0.297 121.534 121.223 0.023 0.000 2.612 124 L HA 0.073 4.412 4.340 -0.001 0.000 0.230 124 L C 0.355 177.204 176.870 -0.035 0.000 1.140 124 L CA -0.237 54.600 54.840 -0.006 0.000 0.896 124 L CB -0.497 41.553 42.059 -0.015 0.000 1.065 124 L HN -0.046 nan 8.230 nan 0.000 0.447 125 N N 1.588 120.277 118.700 -0.019 0.000 2.725 125 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 125 N C -0.610 174.861 175.510 -0.064 0.000 1.031 125 N CA 0.559 53.591 53.050 -0.029 0.000 0.720 125 N CB -1.210 37.261 38.487 -0.027 0.000 0.930 125 N HN 0.385 nan 8.380 nan 0.000 0.543 126 I N 0.950 121.479 120.570 -0.070 0.000 2.354 126 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 126 I C -1.872 174.183 176.117 -0.103 0.000 0.989 126 I CA -1.975 59.255 61.300 -0.116 0.000 1.188 126 I CB 1.786 39.726 38.000 -0.101 0.000 1.342 126 I HN 0.029 nan 8.210 nan 0.000 0.457 127 P HA 0.153 nan 4.420 nan 0.000 0.279 127 P C -0.977 176.267 177.300 -0.092 0.000 1.239 127 P CA -0.526 62.499 63.100 -0.123 0.000 0.789 127 P CB 1.751 33.328 31.700 -0.203 0.000 0.933 128 L N 4.291 125.499 121.223 -0.026 0.000 2.257 128 L HA 0.328 4.668 4.340 -0.001 0.000 0.290 128 L C -0.647 176.221 176.870 -0.003 0.000 1.044 128 L CA -0.361 54.478 54.840 -0.000 0.000 0.810 128 L CB -0.001 42.062 42.059 0.006 0.000 1.193 128 L HN 0.214 nan 8.230 nan 0.000 0.425 129 L N 6.206 127.411 121.223 -0.029 0.000 2.275 129 L HA 0.617 4.956 4.340 -0.001 0.000 0.288 129 L C -0.669 176.144 176.870 -0.095 0.000 1.046 129 L CA -0.834 53.976 54.840 -0.050 0.000 0.805 129 L CB 1.555 43.572 42.059 -0.070 0.000 1.193 129 L HN 0.307 nan 8.230 nan 0.000 0.426 130 V N 1.439 121.312 119.914 -0.069 0.000 2.604 130 V HA 0.190 4.309 4.120 -0.001 0.000 0.305 130 V C -0.472 175.518 176.094 -0.175 0.000 1.043 130 V CA -0.709 61.531 62.300 -0.100 0.000 0.888 130 V CB 1.789 33.661 31.823 0.081 0.000 0.995 130 V HN 0.692 nan 8.190 nan 0.000 0.429 131 H N 3.067 121.936 119.070 -0.335 0.000 3.008 131 H HA 0.441 4.996 4.556 -0.001 0.000 0.268 131 H C 0.935 176.015 175.328 -0.413 0.000 1.323 131 H CA -0.083 55.830 56.048 -0.225 0.000 1.401 131 H CB 0.513 30.217 29.762 -0.097 0.000 1.556 131 H HN 0.836 nan 8.280 nan 0.000 0.502 132 G N 4.926 113.411 108.800 -0.525 0.000 2.924 132 G HA2 0.068 4.028 3.960 -0.001 0.000 0.273 132 G HA3 0.068 4.028 3.960 -0.001 0.000 0.273 132 G C -0.459 173.910 174.900 -0.885 0.000 0.734 132 G CA -0.292 44.071 45.100 -1.228 0.000 2.065 132 G HN 0.700 nan 8.290 nan 0.000 0.580 133 E N 0.484 120.315 120.200 -0.615 0.000 2.292 133 E HA 0.318 4.667 4.350 -0.001 0.000 0.272 133 E C 0.159 176.829 176.600 0.116 0.000 0.881 133 E CA -0.690 55.656 56.400 -0.089 0.000 0.754 133 E CB 2.036 31.800 29.700 0.108 0.000 1.201 133 E HN 0.382 nan 8.360 nan 0.000 0.425 134 T N -0.386 114.301 114.554 0.220 0.000 2.833 134 T HA 0.238 4.587 4.350 -0.001 0.000 0.292 134 T C 0.602 175.382 174.700 0.133 0.000 1.031 134 T CA -0.470 61.754 62.100 0.207 0.000 0.937 134 T CB 0.404 69.369 68.868 0.161 0.000 1.256 134 T HN 0.236 nan 8.240 nan 0.000 0.551 135 N N 0.671 119.439 118.700 0.114 0.000 2.273 135 N HA 0.239 4.979 4.740 -0.001 0.000 0.231 135 N C -0.513 175.054 175.510 0.094 0.000 1.134 135 N CA -0.255 52.850 53.050 0.092 0.000 0.856 135 N CB -0.080 38.457 38.487 0.083 0.000 1.068 135 N HN 0.486 nan 8.380 nan 0.000 0.510 136 D N -0.339 120.125 120.400 0.108 0.000 2.376 136 D HA -0.013 4.626 4.640 -0.001 0.000 0.268 136 D C 0.165 176.565 176.300 0.167 0.000 1.252 136 D CA -0.319 53.763 54.000 0.136 0.000 1.041 136 D CB 0.266 41.150 40.800 0.140 0.000 1.109 136 D HN 0.015 nan 8.370 nan 0.000 0.552 137 F N 0.961 120.940 119.950 0.050 0.000 2.623 137 F HA -0.089 4.437 4.527 -0.002 0.000 0.383 137 F C 1.525 177.360 175.800 0.059 0.000 1.077 137 F CA 0.050 58.080 58.000 0.050 0.000 1.268 137 F CB 0.519 39.545 39.000 0.043 0.000 1.053 137 F HN 0.002 nan 8.300 nan 0.000 0.571 138 V N 7.699 127.294 119.914 -0.531 0.000 2.363 138 V HA -0.361 3.758 4.120 -0.001 0.000 0.254 138 V C 1.943 177.876 176.094 -0.268 0.000 1.074 138 V CA 2.448 64.536 62.300 -0.352 0.000 1.069 138 V CB -0.355 31.275 31.823 -0.320 0.000 0.659 138 V HN 0.858 nan 8.190 nan 0.000 0.455 139 M N -0.604 118.761 119.600 -0.392 0.000 2.476 139 M HA 0.012 4.491 4.480 -0.001 0.000 0.262 139 M C 1.375 177.726 176.300 0.085 0.000 1.079 139 M CA 1.138 56.407 55.300 -0.051 0.000 1.104 139 M CB -1.044 31.621 32.600 0.109 0.000 1.409 139 M HN 0.411 nan 8.290 nan 0.000 0.467 140 D N -0.663 119.824 120.400 0.145 0.000 2.379 140 D HA 0.102 4.741 4.640 -0.001 0.000 0.208 140 D C 1.936 178.306 176.300 0.115 0.000 1.065 140 D CA 0.116 54.210 54.000 0.158 0.000 0.848 140 D CB 0.052 40.986 40.800 0.223 0.000 0.949 140 D HN 0.279 nan 8.370 nan 0.000 0.509 141 R N 0.859 121.411 120.500 0.086 0.000 2.103 141 R HA -0.155 4.184 4.340 -0.001 0.000 0.242 141 R C 2.042 178.403 176.300 0.101 0.000 1.142 141 R CA 1.311 57.465 56.100 0.091 0.000 0.960 141 R CB -0.017 30.322 30.300 0.064 0.000 0.858 141 R HN 0.281 nan 8.270 nan 0.000 0.439 142 E N 0.196 120.436 120.200 0.066 0.000 2.051 142 E HA -0.087 4.262 4.350 -0.001 0.000 0.189 142 E C 1.795 178.473 176.600 0.130 0.000 0.979 142 E CA 1.065 57.507 56.400 0.070 0.000 0.803 142 E CB 0.128 29.835 29.700 0.012 0.000 0.761 142 E HN 0.104 nan 8.360 nan 0.000 0.451 143 S N 1.076 116.837 115.700 0.102 0.000 2.400 143 S HA -0.111 4.358 4.470 -0.001 0.000 0.232 143 S C 1.518 176.183 174.600 0.108 0.000 1.025 143 S CA 1.146 59.408 58.200 0.103 0.000 0.993 143 S CB -0.290 62.959 63.200 0.082 0.000 0.808 143 S HN 0.315 nan 8.310 nan 0.000 0.478 144 N N 0.326 119.092 118.700 0.109 0.000 2.494 144 N HA 0.103 4.842 4.740 -0.001 0.000 0.182 144 N C 0.909 176.449 175.510 0.051 0.000 1.076 144 N CA 0.322 53.418 53.050 0.076 0.000 0.908 144 N CB -0.258 38.275 38.487 0.077 0.000 0.967 144 N HN 0.401 nan 8.380 nan 0.000 0.449 145 F N 0.836 120.748 119.950 -0.064 0.000 2.743 145 F HA 0.264 4.790 4.527 -0.001 0.000 0.297 145 F C 1.944 177.657 175.800 -0.144 0.000 1.131 145 F CA -0.171 57.719 58.000 -0.183 0.000 1.426 145 F CB 0.179 39.032 39.000 -0.245 0.000 1.116 145 F HN -0.018 nan 8.300 nan 0.000 0.583 146 A N 1.406 124.321 122.820 0.159 0.000 1.892 146 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 146 A C 2.294 179.919 177.584 0.067 0.000 1.188 146 A CA 2.201 54.355 52.037 0.194 0.000 0.631 146 A CB -0.757 18.330 19.000 0.146 0.000 0.822 146 A HN 0.530 nan 8.150 nan 0.000 0.447 147 K N -0.441 119.939 120.400 -0.033 0.000 2.283 147 K HA 0.003 4.322 4.320 -0.001 0.000 0.202 147 K C 1.681 178.177 176.600 -0.174 0.000 1.048 147 K CA 1.528 57.774 56.287 -0.069 0.000 0.948 147 K CB -0.402 32.065 32.500 -0.056 0.000 0.742 147 K HN 0.519 nan 8.250 nan 0.000 0.458 148 I N 0.220 120.551 120.570 -0.397 0.000 2.406 148 I HA -0.178 3.991 4.170 -0.001 0.000 0.249 148 I C 1.854 177.732 176.117 -0.398 0.000 1.122 148 I CA 0.828 61.743 61.300 -0.641 0.000 1.431 148 I CB -0.234 36.848 38.000 -1.531 0.000 1.087 148 I HN -0.006 nan 8.210 nan 0.000 0.424 149 Y N 1.429 121.611 120.300 -0.197 0.000 2.181 149 Y HA -0.207 4.342 4.550 -0.002 0.000 0.288 149 Y C 2.592 178.404 175.900 -0.147 0.000 1.146 149 Y CA 1.134 59.195 58.100 -0.065 0.000 1.164 149 Y CB -0.586 37.898 38.460 0.040 0.000 0.982 149 Y HN 0.153 nan 8.280 nan 0.000 0.515 150 E N 0.183 120.376 120.200 -0.012 0.000 2.070 150 E HA -0.296 4.053 4.350 -0.001 0.000 0.197 150 E C 2.215 178.715 176.600 -0.167 0.000 1.004 150 E CA 1.598 57.882 56.400 -0.193 0.000 0.805 150 E CB -0.163 29.506 29.700 -0.051 0.000 0.744 150 E HN 0.364 nan 8.360 nan 0.000 0.451 151 K N 0.776 121.146 120.400 -0.050 0.000 2.032 151 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 151 K C 2.234 178.903 176.600 0.114 0.000 1.048 151 K CA 1.088 57.407 56.287 0.054 0.000 0.927 151 K CB -0.112 32.395 32.500 0.012 0.000 0.712 151 K HN 0.050 nan 8.250 nan 0.000 0.441 152 L N 0.239 121.510 121.223 0.080 0.000 2.046 152 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 152 L C 2.592 179.591 176.870 0.215 0.000 1.077 152 L CA 1.230 56.207 54.840 0.227 0.000 0.747 152 L CB -0.530 41.649 42.059 0.200 0.000 0.896 152 L HN 0.311 nan 8.230 nan 0.000 0.432 153 A N 0.047 122.870 122.820 0.005 0.000 1.902 153 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 153 A C 2.341 179.883 177.584 -0.069 0.000 1.181 153 A CA 1.655 53.628 52.037 -0.107 0.000 0.623 153 A CB -0.293 18.405 19.000 -0.503 0.000 0.818 153 A HN 0.324 nan 8.150 nan 0.000 0.443 154 K N -1.252 119.083 120.400 -0.109 0.000 2.031 154 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 154 K C 1.966 178.495 176.600 -0.119 0.000 1.049 154 K CA 1.282 57.534 56.287 -0.059 0.000 0.939 154 K CB -0.339 32.126 32.500 -0.058 0.000 0.717 154 K HN 0.615 nan 8.250 nan 0.000 0.438 155 H N -1.073 117.871 119.070 -0.211 0.000 2.457 155 H HA -0.040 4.515 4.556 -0.002 0.000 0.294 155 H C 0.006 174.839 175.328 -0.825 0.000 1.064 155 H CA 0.963 56.692 56.048 -0.531 0.000 1.330 155 H CB 0.256 29.607 29.762 -0.685 0.000 1.395 155 H HN 0.067 nan 8.280 nan 0.000 0.541 156 F N -0.047 119.977 119.950 0.124 0.000 2.646 156 F HA 0.267 4.793 4.527 -0.002 0.000 0.336 156 F C -1.971 173.867 175.800 0.064 0.000 1.437 156 F CA -2.143 55.909 58.000 0.088 0.000 1.142 156 F CB 1.292 40.347 39.000 0.092 0.000 1.530 156 F HN -0.096 nan 8.300 nan 0.000 0.591 157 P HA -0.059 nan 4.420 nan 0.000 0.234 157 P C 0.903 178.278 177.300 0.125 0.000 1.167 157 P CA 1.078 64.249 63.100 0.119 0.000 0.763 157 P CB 0.190 31.936 31.700 0.078 0.000 0.835 158 R N -1.466 119.121 120.500 0.146 0.000 2.397 158 R HA 0.244 4.583 4.340 -0.001 0.000 0.241 158 R C 0.247 176.624 176.300 0.128 0.000 0.914 158 R CA -0.511 55.662 56.100 0.121 0.000 1.071 158 R CB 0.032 30.394 30.300 0.103 0.000 1.116 158 R HN 0.138 nan 8.270 nan 0.000 0.524 159 L N 1.718 123.039 121.223 0.163 0.000 2.292 159 L HA 0.218 4.557 4.340 -0.001 0.000 0.284 159 L C -0.409 176.541 176.870 0.132 0.000 1.065 159 L CA -0.134 54.779 54.840 0.122 0.000 0.806 159 L CB 0.931 43.052 42.059 0.104 0.000 1.175 159 L HN -0.177 nan 8.230 nan 0.000 0.431 160 K N 6.458 126.925 120.400 0.111 0.000 2.316 160 K HA 0.372 4.691 4.320 -0.001 0.000 0.289 160 K C -0.957 175.730 176.600 0.146 0.000 1.070 160 K CA 0.102 56.492 56.287 0.171 0.000 0.928 160 K CB 0.424 32.956 32.500 0.054 0.000 1.039 160 K HN 0.543 nan 8.250 nan 0.000 0.480 161 I N 3.938 124.631 120.570 0.205 0.000 2.359 161 I HA 0.135 4.304 4.170 -0.001 0.000 0.284 161 I C -0.438 175.766 176.117 0.146 0.000 1.018 161 I CA -0.985 60.401 61.300 0.144 0.000 1.173 161 I CB 1.552 39.630 38.000 0.131 0.000 1.326 161 I HN 0.162 nan 8.210 nan 0.000 0.462 162 V N 7.273 127.248 119.914 0.103 0.000 2.368 162 V HA 0.271 4.391 4.120 -0.001 0.000 0.266 162 V C 0.535 176.604 176.094 -0.043 0.000 1.045 162 V CA -0.388 61.955 62.300 0.071 0.000 0.899 162 V CB 1.012 32.883 31.823 0.080 0.000 1.006 162 V HN 0.672 nan 8.190 nan 0.000 0.470 163 M N 5.024 124.514 119.600 -0.184 0.000 2.455 163 M HA 0.233 4.712 4.480 -0.001 0.000 0.331 163 M C 0.239 176.412 176.300 -0.211 0.000 1.481 163 M CA -0.037 55.059 55.300 -0.340 0.000 1.362 163 M CB -0.026 32.185 32.600 -0.648 0.000 1.564 163 M HN 0.547 nan 8.290 nan 0.000 0.458 164 E N 2.093 122.143 120.200 -0.250 0.000 2.398 164 E HA 0.016 4.365 4.350 -0.001 0.000 0.263 164 E C 0.184 176.385 176.600 -0.665 0.000 1.046 164 E CA -0.037 56.092 56.400 -0.452 0.000 0.908 164 E CB 0.214 29.581 29.700 -0.554 0.000 0.963 164 E HN 0.697 nan 8.360 nan 0.000 0.431 165 H N -0.985 117.936 119.070 -0.249 0.000 2.262 165 H HA -0.217 4.339 4.556 -0.001 0.000 0.319 165 H C 0.115 175.245 175.328 -0.331 0.000 0.947 165 H CA 0.397 56.253 56.048 -0.320 0.000 1.060 165 H CB -2.463 27.065 29.762 -0.391 0.000 1.605 165 H HN 0.465 nan 8.280 nan 0.000 0.346 166 I N -1.367 119.134 120.570 -0.115 0.000 2.696 166 I HA 0.378 4.547 4.170 -0.001 0.000 0.284 166 I C 0.930 176.909 176.117 -0.230 0.000 1.129 166 I CA 0.220 61.443 61.300 -0.128 0.000 1.410 166 I CB 1.429 39.373 38.000 -0.094 0.000 1.399 166 I HN 0.575 nan 8.210 nan 0.000 0.579 167 T N -0.343 114.073 114.554 -0.229 0.000 3.192 167 T HA 0.215 4.564 4.350 -0.001 0.000 0.295 167 T C 0.338 174.966 174.700 -0.121 0.000 0.947 167 T CA 0.246 62.179 62.100 -0.279 0.000 0.916 167 T CB -0.494 68.124 68.868 -0.417 0.000 1.169 167 T HN 0.922 nan 8.240 nan 0.000 0.540 168 T N -1.190 113.316 114.554 -0.079 0.000 2.900 168 T HA 0.525 4.874 4.350 -0.001 0.000 0.295 168 T C 0.711 175.391 174.700 -0.034 0.000 1.044 168 T CA -0.882 61.197 62.100 -0.035 0.000 0.995 168 T CB 2.903 71.769 68.868 -0.004 0.000 1.072 168 T HN 0.015 nan 8.240 nan 0.000 0.473 169 K N 1.017 121.400 120.400 -0.028 0.000 2.097 169 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 169 K C 1.911 178.501 176.600 -0.017 0.000 1.049 169 K CA 1.822 58.089 56.287 -0.033 0.000 0.933 169 K CB -0.705 31.778 32.500 -0.028 0.000 0.717 169 K HN 0.713 nan 8.250 nan 0.000 0.442 170 T N 1.907 116.464 114.554 0.005 0.000 2.635 170 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 170 T C 1.688 176.405 174.700 0.027 0.000 1.040 170 T CA 1.638 63.752 62.100 0.024 0.000 1.156 170 T CB -0.131 68.765 68.868 0.047 0.000 0.863 170 T HN 0.201 nan 8.240 nan 0.000 0.430 171 L N 0.166 121.404 121.223 0.024 0.000 2.240 171 L HA -0.026 4.314 4.340 -0.001 0.000 0.211 171 L C 2.852 179.710 176.870 -0.020 0.000 1.106 171 L CA 0.556 55.404 54.840 0.012 0.000 0.793 171 L CB -0.657 41.405 42.059 0.005 0.000 0.927 171 L HN 0.409 nan 8.230 nan 0.000 0.446 172 C N 0.333 119.614 119.300 -0.033 0.000 2.425 172 C HA -0.148 4.311 4.460 -0.001 0.000 0.277 172 C C 2.620 177.574 174.990 -0.061 0.000 1.280 172 C CA 0.840 59.827 59.018 -0.051 0.000 1.744 172 C CB -0.648 27.049 27.740 -0.071 0.000 1.989 172 C HN 0.521 nan 8.230 nan 0.000 0.491 173 E N 0.093 120.266 120.200 -0.044 0.000 2.112 173 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 173 E C 1.961 178.552 176.600 -0.016 0.000 0.979 173 E CA 0.558 56.931 56.400 -0.044 0.000 0.814 173 E CB -0.211 29.471 29.700 -0.031 0.000 0.762 173 E HN 0.471 nan 8.360 nan 0.000 0.460 174 L N 1.166 122.400 121.223 0.020 0.000 2.083 174 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 174 L C 2.133 179.045 176.870 0.071 0.000 1.083 174 L CA 1.037 55.921 54.840 0.073 0.000 0.752 174 L CB -0.328 41.789 42.059 0.097 0.000 0.899 174 L HN 0.133 nan 8.230 nan 0.000 0.433 175 L N -0.070 121.164 121.223 0.019 0.000 2.051 175 L HA -0.272 4.068 4.340 -0.001 0.000 0.214 175 L C 2.241 179.142 176.870 0.051 0.000 1.076 175 L CA 1.932 56.786 54.840 0.023 0.000 0.758 175 L CB -0.690 41.398 42.059 0.048 0.000 0.890 175 L HN 0.295 nan 8.230 nan 0.000 0.433 176 K N -0.930 119.478 120.400 0.014 0.000 2.459 176 K HA -0.012 4.307 4.320 -0.001 0.000 0.193 176 K C 0.975 177.545 176.600 -0.050 0.000 1.030 176 K CA 0.586 56.873 56.287 0.001 0.000 1.026 176 K CB 0.007 32.451 32.500 -0.093 0.000 0.809 176 K HN 0.363 nan 8.250 nan 0.000 0.504 177 D N -0.387 119.972 120.400 -0.068 0.000 2.333 177 D HA -0.000 4.639 4.640 -0.001 0.000 0.208 177 D C -0.387 175.563 176.300 -0.585 0.000 0.984 177 D CA 0.820 54.654 54.000 -0.277 0.000 0.873 177 D CB 0.289 40.938 40.800 -0.251 0.000 0.935 177 D HN 0.096 nan 8.370 nan 0.000 0.521 178 Y N 0.284 120.558 120.300 -0.043 0.000 2.421 178 Y HA 0.190 4.739 4.550 -0.002 0.000 0.339 178 Y C 1.147 176.981 175.900 -0.109 0.000 0.996 178 Y CA -0.905 57.162 58.100 -0.054 0.000 1.046 178 Y CB 1.805 40.243 38.460 -0.036 0.000 1.226 178 Y HN -0.348 nan 8.280 nan 0.000 0.445 179 E N 1.394 121.608 120.200 0.024 0.000 2.153 179 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 179 E C 0.933 177.417 176.600 -0.192 0.000 0.988 179 E CA 1.244 57.600 56.400 -0.075 0.000 0.811 179 E CB 0.011 29.697 29.700 -0.023 0.000 0.746 179 E HN 0.737 nan 8.360 nan 0.000 0.466 180 N N 0.622 119.275 118.700 -0.078 0.000 2.322 180 N HA -0.020 4.719 4.740 -0.001 0.000 0.194 180 N C 0.334 175.747 175.510 -0.161 0.000 1.126 180 N CA 0.051 53.062 53.050 -0.065 0.000 0.845 180 N CB 0.065 38.611 38.487 0.099 0.000 0.976 180 N HN 0.095 nan 8.380 nan 0.000 0.475 181 L N 1.173 122.217 121.223 -0.299 0.000 2.292 181 L HA 0.380 4.719 4.340 -0.001 0.000 0.284 181 L C -0.691 175.861 176.870 -0.531 0.000 1.065 181 L CA -0.671 54.021 54.840 -0.247 0.000 0.806 181 L CB 0.562 42.554 42.059 -0.110 0.000 1.175 181 L HN 0.001 nan 8.230 nan 0.000 0.431 182 Y N 1.410 121.672 120.300 -0.064 0.000 2.665 182 Y HA 0.828 5.377 4.550 -0.002 0.000 0.336 182 Y C 0.006 175.861 175.900 -0.075 0.000 1.085 182 Y CA -0.926 57.141 58.100 -0.056 0.000 1.096 182 Y CB 2.032 40.455 38.460 -0.061 0.000 1.301 182 Y HN 0.535 nan 8.280 nan 0.000 0.493 183 A N 0.175 123.079 122.820 0.141 0.000 2.604 183 A HA 0.726 5.045 4.320 -0.001 0.000 0.295 183 A C -1.051 176.569 177.584 0.061 0.000 1.067 183 A CA -0.570 51.491 52.037 0.040 0.000 0.683 183 A CB 1.157 20.159 19.000 0.004 0.000 1.281 183 A HN 0.736 nan 8.150 nan 0.000 0.407 184 T N -0.790 113.760 114.554 -0.007 0.000 2.888 184 T HA 0.813 5.162 4.350 -0.001 0.000 0.284 184 T C -0.445 174.237 174.700 -0.030 0.000 1.017 184 T CA -0.504 61.579 62.100 -0.029 0.000 1.022 184 T CB 0.937 69.751 68.868 -0.091 0.000 1.013 184 T HN 0.562 nan 8.240 nan 0.000 0.465 185 I N 2.313 122.902 120.570 0.031 0.000 2.582 185 I HA 0.399 4.568 4.170 -0.001 0.000 0.292 185 I C 0.811 176.940 176.117 0.020 0.000 1.066 185 I CA -1.032 60.324 61.300 0.092 0.000 1.053 185 I CB 2.685 40.849 38.000 0.272 0.000 1.241 185 I HN 0.963 nan 8.210 nan 0.000 0.421 186 T N 1.723 116.248 114.554 -0.048 0.000 2.824 186 T HA 0.260 4.609 4.350 -0.001 0.000 0.277 186 T C 0.766 175.539 174.700 0.121 0.000 0.975 186 T CA -0.590 61.415 62.100 -0.159 0.000 0.966 186 T CB 1.368 69.969 68.868 -0.444 0.000 1.054 186 T HN 0.479 nan 8.240 nan 0.000 0.533 187 L N 0.896 122.280 121.223 0.269 0.000 2.044 187 L HA -0.027 4.312 4.340 -0.001 0.000 0.205 187 L C 2.809 179.754 176.870 0.126 0.000 1.075 187 L CA 1.831 56.901 54.840 0.383 0.000 0.747 187 L CB -1.140 41.185 42.059 0.443 0.000 0.903 187 L HN 0.906 nan 8.230 nan 0.000 0.435 188 H N -2.296 116.703 119.070 -0.118 0.000 2.423 188 H HA -0.145 4.410 4.556 -0.002 0.000 0.297 188 H C 1.761 176.984 175.328 -0.175 0.000 1.075 188 H CA 1.961 57.838 56.048 -0.285 0.000 1.342 188 H CB -1.114 28.283 29.762 -0.609 0.000 1.395 188 H HN 0.546 nan 8.280 nan 0.000 0.530 189 H N 0.494 119.403 119.070 -0.269 0.000 2.546 189 H HA 0.129 4.684 4.556 -0.001 0.000 0.277 189 H C 2.056 177.350 175.328 -0.056 0.000 1.004 189 H CA 0.535 56.503 56.048 -0.133 0.000 1.231 189 H CB 0.231 29.874 29.762 -0.198 0.000 1.382 189 H HN 0.245 nan 8.280 nan 0.000 0.580 190 L N -0.347 120.913 121.223 0.062 0.000 2.509 190 L HA 0.067 4.406 4.340 -0.001 0.000 0.222 190 L C 1.269 178.187 176.870 0.081 0.000 1.123 190 L CA 0.544 55.393 54.840 0.014 0.000 0.856 190 L CB 0.225 42.278 42.059 -0.009 0.000 0.985 190 L HN 0.364 nan 8.230 nan 0.000 0.456 191 I N -0.648 120.003 120.570 0.135 0.000 3.718 191 I HA 0.091 4.260 4.170 -0.001 0.000 0.297 191 I C 0.922 177.140 176.117 0.169 0.000 1.220 191 I CA 0.078 61.486 61.300 0.181 0.000 1.381 191 I CB 0.713 38.874 38.000 0.269 0.000 1.238 191 I HN 0.026 nan 8.210 nan 0.000 0.448 192 I N -0.436 120.225 120.570 0.152 0.000 2.793 192 I HA 0.603 4.772 4.170 -0.001 0.000 0.313 192 I C -0.078 176.120 176.117 0.136 0.000 0.998 192 I CA -0.298 61.089 61.300 0.146 0.000 1.140 192 I CB 1.954 40.042 38.000 0.146 0.000 1.327 192 I HN -0.037 nan 8.210 nan 0.000 0.491 193 T N 0.756 115.393 114.554 0.138 0.000 2.864 193 T HA 0.330 4.679 4.350 -0.001 0.000 0.289 193 T C 0.548 175.323 174.700 0.124 0.000 1.082 193 T CA -0.753 61.429 62.100 0.137 0.000 1.009 193 T CB 1.591 70.550 68.868 0.151 0.000 1.234 193 T HN 0.690 nan 8.240 nan 0.000 0.526 194 L N 0.938 122.232 121.223 0.117 0.000 2.089 194 L HA -0.058 4.281 4.340 -0.001 0.000 0.213 194 L C 1.892 178.818 176.870 0.093 0.000 1.079 194 L CA 2.117 57.020 54.840 0.106 0.000 0.758 194 L CB -1.087 41.030 42.059 0.096 0.000 0.891 194 L HN 0.762 nan 8.230 nan 0.000 0.433 195 D N -0.286 120.168 120.400 0.089 0.000 2.182 195 D HA -0.186 4.453 4.640 -0.001 0.000 0.201 195 D C 1.736 178.079 176.300 0.072 0.000 0.986 195 D CA 1.365 55.408 54.000 0.073 0.000 0.847 195 D CB -0.183 40.658 40.800 0.068 0.000 0.942 195 D HN 0.495 nan 8.370 nan 0.000 0.467 196 D N -0.392 120.061 120.400 0.089 0.000 2.224 196 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 196 D C 2.101 178.454 176.300 0.089 0.000 0.965 196 D CA 0.376 54.431 54.000 0.092 0.000 0.852 196 D CB 0.398 41.267 40.800 0.114 0.000 0.947 196 D HN 0.160 nan 8.370 nan 0.000 0.494 197 V N 1.138 121.108 119.914 0.093 0.000 2.599 197 V HA -0.020 4.100 4.120 -0.001 0.000 0.245 197 V C 2.053 178.178 176.094 0.052 0.000 1.046 197 V CA 0.935 63.291 62.300 0.092 0.000 1.065 197 V CB -0.026 31.873 31.823 0.128 0.000 0.703 197 V HN 0.252 nan 8.190 nan 0.000 0.464 198 I N -3.290 117.308 120.570 0.047 0.000 4.453 198 I HA 0.489 4.658 4.170 -0.001 0.000 0.342 198 I C 1.578 177.711 176.117 0.028 0.000 1.341 198 I CA 0.515 61.829 61.300 0.023 0.000 1.217 198 I CB -0.034 37.973 38.000 0.012 0.000 1.545 198 I HN 0.024 nan 8.210 nan 0.000 0.557 199 G N 1.700 110.523 108.800 0.038 0.000 2.402 199 G HA2 0.190 4.149 3.960 -0.001 0.000 0.216 199 G HA3 0.190 4.149 3.960 -0.001 0.000 0.216 199 G C 0.936 175.852 174.900 0.026 0.000 1.162 199 G CA 1.069 46.190 45.100 0.035 0.000 0.777 199 G HN 0.528 nan 8.290 nan 0.000 0.539 200 G N -0.195 108.620 108.800 0.024 0.000 3.198 200 G HA2 0.397 4.356 3.960 -0.001 0.000 0.203 200 G HA3 0.397 4.356 3.960 -0.001 0.000 0.203 200 G C -0.014 174.893 174.900 0.012 0.000 1.950 200 G CA -0.469 44.642 45.100 0.018 0.000 0.798 200 G HN 0.293 nan 8.290 nan 0.000 0.720 201 K N 0.252 120.659 120.400 0.011 0.000 2.118 201 K HA 0.360 4.680 4.320 -0.001 0.000 0.264 201 K C -0.206 176.393 176.600 -0.001 0.000 1.000 201 K CA -0.348 55.940 56.287 0.002 0.000 0.929 201 K CB 1.786 34.288 32.500 0.003 0.000 1.021 201 K HN 0.262 nan 8.250 nan 0.000 0.463 202 M N 2.568 122.158 119.600 -0.018 0.000 2.238 202 M HA -0.028 4.452 4.480 -0.001 0.000 0.350 202 M C -0.299 175.984 176.300 -0.030 0.000 1.321 202 M CA 0.372 55.652 55.300 -0.033 0.000 1.097 202 M CB 0.268 32.829 32.600 -0.065 0.000 1.713 202 M HN 0.406 nan 8.290 nan 0.000 0.455 203 N N 6.494 125.187 118.700 -0.011 0.000 2.696 203 N HA 0.358 5.097 4.740 -0.001 0.000 0.246 203 N C -2.380 173.129 175.510 -0.003 0.000 1.057 203 N CA -2.083 50.969 53.050 0.005 0.000 0.867 203 N CB 1.191 39.715 38.487 0.061 0.000 1.141 203 N HN 0.297 nan 8.380 nan 0.000 0.517 204 P HA -0.094 nan 4.420 nan 0.000 0.219 204 P C 0.767 178.061 177.300 -0.010 0.000 1.146 204 P CA 1.157 64.195 63.100 -0.104 0.000 0.808 204 P CB 0.196 31.741 31.700 -0.258 0.000 0.779 205 H N -1.164 117.974 119.070 0.114 0.000 2.545 205 H HA 0.108 4.663 4.556 -0.002 0.000 0.282 205 H C 1.534 176.942 175.328 0.132 0.000 1.020 205 H CA 0.805 56.929 56.048 0.127 0.000 1.243 205 H CB -0.361 29.473 29.762 0.120 0.000 1.377 205 H HN 0.233 nan 8.280 nan 0.000 0.581 206 L N -0.175 121.179 121.223 0.219 0.000 2.667 206 L HA 0.117 4.456 4.340 -0.001 0.000 0.232 206 L C 0.099 177.059 176.870 0.150 0.000 1.138 206 L CA -0.328 54.609 54.840 0.163 0.000 0.921 206 L CB 0.134 42.296 42.059 0.171 0.000 1.180 206 L HN -0.033 nan 8.230 nan 0.000 0.487 207 F N 2.588 122.542 119.950 0.006 0.000 2.420 207 F HA 0.449 4.975 4.527 -0.002 0.000 0.352 207 F C 0.251 176.042 175.800 -0.015 0.000 1.108 207 F CA -1.368 56.627 58.000 -0.007 0.000 1.162 207 F CB 0.459 39.447 39.000 -0.021 0.000 1.118 207 F HN 0.117 nan 8.300 nan 0.000 0.510 208 C N 3.938 122.908 119.300 -0.550 0.000 3.321 208 C HA 0.705 5.164 4.460 -0.001 0.000 0.329 208 C C -1.594 173.139 174.990 -0.428 0.000 1.394 208 C CA -1.416 57.316 59.018 -0.477 0.000 1.291 208 C CB 1.618 29.237 27.740 -0.202 0.000 1.606 208 C HN 0.845 nan 8.230 nan 0.000 0.463 209 K N 1.226 121.467 120.400 -0.265 0.000 2.345 209 K HA 0.645 4.965 4.320 -0.001 0.000 0.255 209 K C -2.862 173.615 176.600 -0.205 0.000 0.934 209 K CA -1.176 55.019 56.287 -0.154 0.000 0.801 209 K CB 2.041 34.500 32.500 -0.069 0.000 1.137 209 K HN 0.508 nan 8.250 nan 0.000 0.424 210 P HA 0.088 nan 4.420 nan 0.000 0.275 210 P C -0.306 176.981 177.300 -0.022 0.000 1.228 210 P CA -0.659 62.346 63.100 -0.158 0.000 0.786 210 P CB 0.431 31.991 31.700 -0.234 0.000 0.927 211 I N 1.814 122.383 120.570 -0.002 0.000 2.813 211 I HA 0.150 4.319 4.170 -0.001 0.000 0.287 211 I C 0.315 176.517 176.117 0.142 0.000 1.196 211 I CA -0.048 61.293 61.300 0.069 0.000 1.421 211 I CB 0.091 38.134 38.000 0.072 0.000 1.365 211 I HN 0.443 nan 8.210 nan 0.000 0.591 212 A N 7.595 130.531 122.820 0.193 0.000 2.511 212 A HA 0.271 4.590 4.320 -0.001 0.000 0.242 212 A C 0.515 178.183 177.584 0.140 0.000 1.069 212 A CA -0.037 52.132 52.037 0.220 0.000 0.763 212 A CB 0.017 19.116 19.000 0.164 0.000 1.001 212 A HN 0.745 nan 8.150 nan 0.000 0.498 213 K N 1.894 122.366 120.400 0.120 0.000 3.862 213 K HA 0.372 4.691 4.320 -0.001 0.000 0.243 213 K C 0.325 176.984 176.600 0.098 0.000 1.020 213 K CA -0.323 56.017 56.287 0.088 0.000 1.799 213 K CB -0.071 32.463 32.500 0.057 0.000 2.987 213 K HN 0.746 nan 8.250 nan 0.000 0.818 214 R N -0.279 120.274 120.500 0.089 0.000 2.553 214 R HA 0.161 4.500 4.340 -0.001 0.000 0.263 214 R C 1.361 177.739 176.300 0.131 0.000 1.066 214 R CA -0.330 55.839 56.100 0.114 0.000 1.135 214 R CB 0.078 30.441 30.300 0.104 0.000 1.148 214 R HN 0.394 nan 8.270 nan 0.000 0.558 215 Y N 1.531 121.856 120.300 0.042 0.000 2.165 215 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 215 Y C 1.453 177.369 175.900 0.028 0.000 1.155 215 Y CA 2.001 60.124 58.100 0.038 0.000 1.164 215 Y CB 0.100 38.581 38.460 0.035 0.000 0.978 215 Y HN 0.607 nan 8.280 nan 0.000 0.513 216 E N 0.287 120.495 120.200 0.012 0.000 2.153 216 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 216 E C 1.841 178.376 176.600 -0.109 0.000 0.988 216 E CA 1.522 57.875 56.400 -0.077 0.000 0.811 216 E CB -0.267 29.445 29.700 0.021 0.000 0.746 216 E HN 0.561 nan 8.360 nan 0.000 0.466 217 D N 0.231 120.596 120.400 -0.057 0.000 2.103 217 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 217 D C 1.804 178.048 176.300 -0.094 0.000 0.978 217 D CA 0.920 54.886 54.000 -0.055 0.000 0.829 217 D CB -0.155 40.637 40.800 -0.013 0.000 0.981 217 D HN 0.117 nan 8.370 nan 0.000 0.464 218 K N 1.124 121.466 120.400 -0.098 0.000 2.063 218 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 218 K C 2.010 178.490 176.600 -0.199 0.000 1.048 218 K CA 1.290 57.511 56.287 -0.110 0.000 0.928 218 K CB 0.059 32.524 32.500 -0.058 0.000 0.713 218 K HN 0.048 nan 8.250 nan 0.000 0.442 219 E N -0.150 119.861 120.200 -0.314 0.000 2.051 219 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 219 E C 1.811 178.288 176.600 -0.205 0.000 0.991 219 E CA 1.043 57.263 56.400 -0.300 0.000 0.799 219 E CB -0.147 29.316 29.700 -0.394 0.000 0.748 219 E HN 0.437 nan 8.360 nan 0.000 0.449 220 A N 1.073 123.789 122.820 -0.173 0.000 1.940 220 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 220 A C 2.200 179.690 177.584 -0.155 0.000 1.176 220 A CA 1.236 53.189 52.037 -0.140 0.000 0.631 220 A CB -0.619 18.317 19.000 -0.107 0.000 0.814 220 A HN 0.297 nan 8.150 nan 0.000 0.446 221 L N -1.063 120.062 121.223 -0.163 0.000 2.027 221 L HA -0.217 4.122 4.340 -0.001 0.000 0.206 221 L C 2.719 179.402 176.870 -0.313 0.000 1.074 221 L CA 1.259 55.993 54.840 -0.178 0.000 0.745 221 L CB -0.798 41.181 42.059 -0.133 0.000 0.898 221 L HN 0.459 nan 8.230 nan 0.000 0.433 222 C N -0.416 118.646 119.300 -0.396 0.000 2.425 222 C HA -0.149 4.310 4.460 -0.001 0.000 0.277 222 C C 2.827 177.451 174.990 -0.610 0.000 1.280 222 C CA 0.605 59.163 59.018 -0.765 0.000 1.744 222 C CB -0.714 26.726 27.740 -0.501 0.000 1.989 222 C HN 0.509 nan 8.230 nan 0.000 0.491 223 E N 0.823 120.861 120.200 -0.270 0.000 2.110 223 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 223 E C 2.064 178.582 176.600 -0.137 0.000 0.988 223 E CA 1.171 57.491 56.400 -0.134 0.000 0.804 223 E CB -0.244 29.395 29.700 -0.102 0.000 0.745 223 E HN 0.634 nan 8.360 nan 0.000 0.458 224 L N -0.094 121.029 121.223 -0.167 0.000 2.044 224 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 224 L C 2.679 179.505 176.870 -0.075 0.000 1.075 224 L CA 1.063 55.861 54.840 -0.071 0.000 0.747 224 L CB -0.489 41.556 42.059 -0.023 0.000 0.903 224 L HN 0.076 nan 8.230 nan 0.000 0.435 225 A N -0.087 122.541 122.820 -0.320 0.000 1.898 225 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 225 A C 1.950 179.337 177.584 -0.328 0.000 1.181 225 A CA 1.281 52.980 52.037 -0.563 0.000 0.620 225 A CB -0.645 17.683 19.000 -1.120 0.000 0.819 225 A HN 0.291 nan 8.150 nan 0.000 0.442 226 F N 1.239 120.961 119.950 -0.381 0.000 2.293 226 F HA -0.077 4.449 4.527 -0.002 0.000 0.300 226 F C 2.750 178.477 175.800 -0.122 0.000 1.086 226 F CA 1.009 58.751 58.000 -0.429 0.000 1.375 226 F CB -0.779 37.956 39.000 -0.443 0.000 1.045 226 F HN 0.347 nan 8.300 nan 0.000 0.516 227 S N -0.765 115.002 115.700 0.113 0.000 2.562 227 S HA 0.264 4.733 4.470 -0.001 0.000 0.221 227 S C 1.851 176.554 174.600 0.172 0.000 0.975 227 S CA 0.406 58.678 58.200 0.121 0.000 0.918 227 S CB -0.549 62.703 63.200 0.085 0.000 0.772 227 S HN 0.550 nan 8.310 nan 0.000 0.531 228 G N 0.700 109.627 108.800 0.212 0.000 2.203 228 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.263 228 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.263 228 G C -0.087 174.959 174.900 0.244 0.000 1.012 228 G CA 0.234 45.489 45.100 0.257 0.000 0.749 228 G HN 0.789 nan 8.290 nan 0.000 0.512 229 Y N 1.952 122.316 120.300 0.107 0.000 2.996 229 Y HA -0.004 4.545 4.550 -0.001 0.000 0.347 229 Y C 2.047 178.014 175.900 0.112 0.000 1.276 229 Y CA 0.570 58.721 58.100 0.083 0.000 1.601 229 Y CB 0.695 39.185 38.460 0.050 0.000 1.193 229 Y HN 0.531 nan 8.280 nan 0.000 0.582 230 E N 4.462 124.423 120.200 -0.398 0.000 2.171 230 E HA -0.280 4.069 4.350 -0.001 0.000 0.197 230 E C 0.684 177.101 176.600 -0.304 0.000 0.997 230 E CA 2.150 58.367 56.400 -0.306 0.000 0.810 230 E CB -0.289 29.270 29.700 -0.235 0.000 0.738 230 E HN 0.803 nan 8.360 nan 0.000 0.467 231 K N 1.096 121.130 120.400 -0.611 0.000 2.404 231 K HA 0.124 4.443 4.320 -0.001 0.000 0.194 231 K C 0.710 177.352 176.600 0.070 0.000 1.023 231 K CA 0.414 56.599 56.287 -0.170 0.000 1.094 231 K CB 0.789 33.137 32.500 -0.253 0.000 0.841 231 K HN 0.144 nan 8.250 nan 0.000 0.523 232 V N -0.930 119.054 119.914 0.116 0.000 2.472 232 V HA 0.540 4.659 4.120 -0.001 0.000 0.290 232 V C -0.425 175.823 176.094 0.257 0.000 1.037 232 V CA -0.912 61.533 62.300 0.242 0.000 0.908 232 V CB 1.288 33.315 31.823 0.340 0.000 0.985 232 V HN -0.009 nan 8.190 nan 0.000 0.454 233 M N 4.541 124.239 119.600 0.164 0.000 2.591 233 M HA 0.525 5.004 4.480 -0.001 0.000 0.306 233 M C -0.892 175.277 176.300 -0.219 0.000 1.190 233 M CA -0.412 54.886 55.300 -0.004 0.000 0.889 233 M CB 2.709 35.327 32.600 0.029 0.000 1.728 233 M HN 0.776 nan 8.290 nan 0.000 0.458 234 F N 1.030 120.516 119.950 -0.774 0.000 2.456 234 F HA 0.613 5.139 4.527 -0.002 0.000 0.358 234 F C 0.164 175.805 175.800 -0.265 0.000 1.095 234 F CA 0.085 57.625 58.000 -0.766 0.000 1.216 234 F CB 0.688 39.136 39.000 -0.920 0.000 1.125 234 F HN 0.496 nan 8.300 nan 0.000 0.549 235 G N 3.695 111.849 108.800 -1.077 0.000 2.753 235 G HA2 0.339 4.298 3.960 -0.001 0.000 0.282 235 G HA3 0.339 4.298 3.960 -0.001 0.000 0.282 235 G C 0.097 174.420 174.900 -0.961 0.000 1.512 235 G CA -0.085 44.567 45.100 -0.746 0.000 1.076 235 G HN 0.869 nan 8.290 nan 0.000 0.545 236 S N 1.958 117.117 115.700 -0.902 0.000 2.383 236 S HA -0.068 4.401 4.470 -0.001 0.000 0.227 236 S C 1.205 175.748 174.600 -0.095 0.000 1.026 236 S CA 1.298 59.232 58.200 -0.443 0.000 0.981 236 S CB -0.117 63.062 63.200 -0.035 0.000 0.818 236 S HN 0.918 nan 8.310 nan 0.000 0.472 237 D N 0.863 121.260 120.400 -0.005 0.000 2.870 237 D HA -0.168 4.471 4.640 -0.001 0.000 0.228 237 D C -0.250 176.242 176.300 0.319 0.000 1.147 237 D CA 0.849 54.988 54.000 0.231 0.000 0.757 237 D CB -1.864 38.954 40.800 0.029 0.000 1.091 237 D HN 0.490 nan 8.370 nan 0.000 0.429 238 S N -0.358 115.488 115.700 0.243 0.000 2.509 238 S HA 0.483 4.952 4.470 -0.001 0.000 0.287 238 S C 0.039 174.849 174.600 0.351 0.000 1.248 238 S CA 0.401 58.745 58.200 0.239 0.000 1.089 238 S CB 0.302 63.592 63.200 0.149 0.000 0.900 238 S HN 0.661 nan 8.310 nan 0.000 0.496 239 A N 7.644 130.641 122.820 0.295 0.000 2.702 239 A HA 0.600 4.919 4.320 -0.001 0.000 0.305 239 A C -2.685 174.974 177.584 0.125 0.000 1.213 239 A CA -1.399 50.742 52.037 0.174 0.000 0.745 239 A CB 1.003 20.021 19.000 0.032 0.000 1.161 239 A HN 0.661 nan 8.150 nan 0.000 0.445 240 P HA 0.411 nan 4.420 nan 0.000 0.276 240 P C -0.998 176.165 177.300 -0.227 0.000 1.252 240 P CA 0.100 63.144 63.100 -0.093 0.000 0.802 240 P CB 1.005 32.434 31.700 -0.451 0.000 1.035 241 H N -0.276 118.774 119.070 -0.032 0.000 2.894 241 H HA 0.337 4.892 4.556 -0.002 0.000 0.367 241 H C -2.264 173.060 175.328 -0.008 0.000 1.144 241 H CA -1.484 54.559 56.048 -0.009 0.000 1.180 241 H CB 1.863 31.640 29.762 0.027 0.000 1.758 241 H HN 0.255 nan 8.280 nan 0.000 0.541 242 P HA 0.039 nan 4.420 nan 0.000 0.267 242 P C -0.028 177.331 177.300 0.099 0.000 1.205 242 P CA -0.139 63.007 63.100 0.077 0.000 0.765 242 P CB 0.920 32.661 31.700 0.068 0.000 0.828 243 K N 3.149 123.600 120.400 0.085 0.000 2.448 243 K HA 0.020 4.339 4.320 -0.001 0.000 0.278 243 K C -0.022 176.623 176.600 0.075 0.000 1.009 243 K CA -0.147 56.199 56.287 0.098 0.000 0.995 243 K CB 0.207 32.760 32.500 0.088 0.000 0.917 243 K HN 0.389 nan 8.250 nan 0.000 0.481 251 C N -0.524 118.737 119.300 -0.064 0.000 5.133 251 C HA 0.709 5.168 4.460 -0.001 0.000 0.475 251 C C 1.231 176.249 174.990 0.046 0.000 1.286 251 C CA 0.819 59.798 59.018 -0.066 0.000 2.394 251 C CB -0.285 27.410 27.740 -0.076 0.000 3.130 251 C HN 1.637 nan 8.230 nan 0.000 0.490 252 A N 1.962 124.776 122.820 -0.009 0.000 2.462 252 A HA 0.667 4.986 4.320 -0.001 0.000 0.243 252 A C 0.629 178.233 177.584 0.034 0.000 1.076 252 A CA 0.889 52.863 52.037 -0.106 0.000 0.773 252 A CB -0.052 18.641 19.000 -0.512 0.000 1.010 252 A HN 1.763 nan 8.150 nan 0.000 0.493 253 A N 1.349 124.148 122.820 -0.036 0.000 2.354 253 A HA 0.724 5.043 4.320 -0.001 0.000 0.269 253 A C 0.713 178.257 177.584 -0.066 0.000 1.109 253 A CA 0.401 52.305 52.037 -0.221 0.000 0.800 253 A CB 0.020 18.739 19.000 -0.468 0.000 1.045 253 A HN 2.748 nan 8.150 nan 0.000 0.489 254 G N -0.494 108.257 108.800 -0.081 0.000 2.379 254 G HA2 0.436 4.395 3.960 -0.001 0.000 0.609 254 G HA3 0.436 4.395 3.960 -0.001 0.000 0.609 254 G C -1.395 173.517 174.900 0.021 0.000 1.484 254 G CA -0.345 44.764 45.100 0.015 0.000 0.921 254 G HN 1.388 nan 8.290 nan 0.000 0.658 255 V N 1.878 121.750 119.914 -0.069 0.000 2.540 255 V HA 0.649 4.768 4.120 -0.001 0.000 0.302 255 V C -0.498 175.650 176.094 0.090 0.000 1.035 255 V CA -0.695 61.549 62.300 -0.094 0.000 0.873 255 V CB 1.767 33.233 31.823 -0.597 0.000 0.992 255 V HN 0.927 nan 8.190 nan 0.000 0.428 256 F N 4.933 124.909 119.950 0.044 0.000 2.351 256 F HA 0.368 4.894 4.527 -0.002 0.000 0.362 256 F C 1.277 177.156 175.800 0.132 0.000 1.131 256 F CA -0.531 57.519 58.000 0.082 0.000 1.187 256 F CB 1.112 40.167 39.000 0.092 0.000 1.434 256 F HN 0.520 nan 8.300 nan 0.000 0.553 257 S N 3.426 119.036 115.700 -0.150 0.000 2.535 257 S HA 0.196 4.666 4.470 -0.001 0.000 0.214 257 S C 2.120 176.611 174.600 -0.181 0.000 0.980 257 S CA 0.239 58.405 58.200 -0.056 0.000 0.907 257 S CB -0.174 63.078 63.200 0.087 0.000 0.790 257 S HN 0.629 nan 8.310 nan 0.000 0.510 258 A N 4.018 126.544 122.820 -0.491 0.000 1.873 258 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 258 A C 0.222 177.700 177.584 -0.177 0.000 1.269 258 A CA 2.261 54.103 52.037 -0.325 0.000 0.671 258 A CB -2.126 16.607 19.000 -0.445 0.000 0.842 258 A HN 0.601 nan 8.150 nan 0.000 0.460 259 P HA -0.030 nan 4.420 nan 0.000 0.230 259 P C 0.935 178.326 177.300 0.152 0.000 1.158 259 P CA 1.748 64.762 63.100 -0.143 0.000 0.769 259 P CB -0.300 31.152 31.700 -0.413 0.000 0.807 260 V N -5.601 114.412 119.914 0.166 0.000 3.528 260 V HA 0.188 4.307 4.120 -0.001 0.000 0.294 260 V C 2.036 178.287 176.094 0.262 0.000 1.404 260 V CA -0.087 62.387 62.300 0.290 0.000 1.065 260 V CB -0.997 30.970 31.823 0.241 0.000 0.904 260 V HN -0.134 nan 8.190 nan 0.000 0.435 261 I N 0.601 121.308 120.570 0.228 0.000 2.091 261 I HA -0.243 3.926 4.170 -0.001 0.000 0.239 261 I C 2.587 178.766 176.117 0.104 0.000 1.061 261 I CA 2.354 63.782 61.300 0.215 0.000 1.317 261 I CB -0.308 37.875 38.000 0.305 0.000 1.031 261 I HN 0.280 nan 8.210 nan 0.000 0.401 262 L N 0.082 121.330 121.223 0.043 0.000 2.017 262 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 262 L C -0.186 176.708 176.870 0.040 0.000 1.073 262 L CA 1.553 56.359 54.840 -0.057 0.000 0.745 262 L CB -2.182 39.783 42.059 -0.157 0.000 0.894 262 L HN 0.196 nan 8.230 nan 0.000 0.432 263 P HA -0.121 nan 4.420 nan 0.000 0.215 263 P C 1.991 179.459 177.300 0.279 0.000 1.157 263 P CA 1.215 64.487 63.100 0.286 0.000 0.868 263 P CB 0.012 31.989 31.700 0.463 0.000 0.788 264 V N -0.607 119.457 119.914 0.250 0.000 2.427 264 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 264 V C 2.526 178.771 176.094 0.253 0.000 1.051 264 V CA 1.460 63.910 62.300 0.250 0.000 1.048 264 V CB -1.244 30.739 31.823 0.266 0.000 0.666 264 V HN 0.051 nan 8.190 nan 0.000 0.456 265 L N 0.015 121.359 121.223 0.200 0.000 2.093 265 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 265 L C 2.768 179.754 176.870 0.192 0.000 1.085 265 L CA 1.353 56.329 54.840 0.226 0.000 0.755 265 L CB -0.795 41.279 42.059 0.026 0.000 0.904 265 L HN 0.364 nan 8.230 nan 0.000 0.435 266 A N 0.475 123.316 122.820 0.034 0.000 1.859 266 A HA -0.322 3.997 4.320 -0.001 0.000 0.217 266 A C 2.179 179.746 177.584 -0.028 0.000 1.198 266 A CA 2.258 54.214 52.037 -0.134 0.000 0.629 266 A CB -0.702 18.085 19.000 -0.354 0.000 0.830 266 A HN 0.438 nan 8.150 nan 0.000 0.446 267 E N -0.647 119.669 120.200 0.194 0.000 2.058 267 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 267 E C 1.789 178.514 176.600 0.209 0.000 0.997 267 E CA 1.486 58.094 56.400 0.346 0.000 0.801 267 E CB -0.404 29.522 29.700 0.376 0.000 0.746 267 E HN 0.350 nan 8.360 nan 0.000 0.450 268 L N -0.405 120.960 121.223 0.238 0.000 2.012 268 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 268 L C 2.076 178.964 176.870 0.030 0.000 1.073 268 L CA 1.764 56.725 54.840 0.202 0.000 0.748 268 L CB -0.682 41.607 42.059 0.384 0.000 0.891 268 L HN 0.232 nan 8.230 nan 0.000 0.431 269 F N -0.480 119.454 119.950 -0.028 0.000 2.293 269 F HA -0.082 4.444 4.527 -0.001 0.000 0.297 269 F C 2.361 178.065 175.800 -0.160 0.000 1.089 269 F CA 0.913 58.841 58.000 -0.119 0.000 1.377 269 F CB -0.474 38.525 39.000 -0.003 0.000 1.051 269 F HN 0.019 nan 8.300 nan 0.000 0.511 270 K N -0.219 120.214 120.400 0.055 0.000 2.057 270 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 270 K C 2.050 178.623 176.600 -0.045 0.000 1.049 270 K CA 1.116 57.399 56.287 -0.007 0.000 0.931 270 K CB -0.144 32.363 32.500 0.011 0.000 0.714 270 K HN 0.226 nan 8.250 nan 0.000 0.440 271 Q N 0.077 119.840 119.800 -0.061 0.000 2.172 271 Q HA -0.028 4.311 4.340 -0.001 0.000 0.200 271 Q C 1.084 176.950 176.000 -0.223 0.000 0.964 271 Q CA 1.038 56.782 55.803 -0.098 0.000 0.855 271 Q CB 0.092 28.794 28.738 -0.060 0.000 0.918 271 Q HN 0.381 nan 8.270 nan 0.000 0.444 272 N N -0.860 117.577 118.700 -0.438 0.000 2.159 272 N HA 0.115 4.854 4.740 -0.001 0.000 0.217 272 N C 0.148 175.255 175.510 -0.672 0.000 1.223 272 N CA 0.107 52.742 53.050 -0.691 0.000 0.896 272 N CB 1.628 39.242 38.487 -1.455 0.000 1.064 272 N HN -0.047 nan 8.380 nan 0.000 0.518 273 S N -0.437 115.007 115.700 -0.425 0.000 3.813 273 S HA 0.483 4.952 4.470 -0.001 0.000 0.309 273 S C -1.446 173.145 174.600 -0.015 0.000 1.136 273 S CA -0.201 57.876 58.200 -0.205 0.000 1.190 273 S CB 0.597 63.645 63.200 -0.254 0.000 1.582 273 S HN 0.188 nan 8.310 nan 0.000 0.647 274 S N -0.144 115.632 115.700 0.126 0.000 2.627 274 S HA 0.537 5.006 4.470 -0.001 0.000 0.283 274 S C 0.443 175.114 174.600 0.119 0.000 1.127 274 S CA -0.191 58.064 58.200 0.092 0.000 0.863 274 S CB 1.381 64.619 63.200 0.063 0.000 1.121 274 S HN 0.785 nan 8.310 nan 0.000 0.479 275 E N 0.565 120.780 120.200 0.025 0.000 2.077 275 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 275 E C 1.656 178.248 176.600 -0.012 0.000 0.989 275 E CA 1.442 57.824 56.400 -0.030 0.000 0.800 275 E CB -0.152 29.508 29.700 -0.065 0.000 0.746 275 E HN 0.800 nan 8.360 nan 0.000 0.452 276 E N 0.076 120.289 120.200 0.021 0.000 2.077 276 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 276 E C 1.761 178.406 176.600 0.075 0.000 0.989 276 E CA 1.265 57.685 56.400 0.034 0.000 0.800 276 E CB 0.020 29.743 29.700 0.039 0.000 0.746 276 E HN 0.221 nan 8.360 nan 0.000 0.452 277 N N 0.726 119.511 118.700 0.141 0.000 2.244 277 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 277 N C 1.746 177.398 175.510 0.237 0.000 1.016 277 N CA 0.501 53.694 53.050 0.239 0.000 0.866 277 N CB -0.339 38.337 38.487 0.315 0.000 0.980 277 N HN 0.184 nan 8.380 nan 0.000 0.430 278 L N 1.389 122.631 121.223 0.031 0.000 2.056 278 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 278 L C 2.196 178.965 176.870 -0.169 0.000 1.078 278 L CA 1.702 56.261 54.840 -0.468 0.000 0.749 278 L CB -0.987 40.664 42.059 -0.679 0.000 0.901 278 L HN 0.043 nan 8.230 nan 0.000 0.433 279 Q N 0.010 119.761 119.800 -0.083 0.000 2.135 279 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 279 Q C 2.098 178.107 176.000 0.016 0.000 0.981 279 Q CA 1.976 57.749 55.803 -0.049 0.000 0.856 279 Q CB -0.100 28.617 28.738 -0.036 0.000 0.902 279 Q HN 0.568 nan 8.270 nan 0.000 0.425 280 K N -1.066 119.382 120.400 0.080 0.000 2.007 280 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 280 K C 1.923 178.633 176.600 0.184 0.000 1.047 280 K CA 1.158 57.520 56.287 0.125 0.000 0.937 280 K CB -0.403 32.188 32.500 0.152 0.000 0.718 280 K HN 0.173 nan 8.250 nan 0.000 0.438 281 F N 1.855 121.850 119.950 0.074 0.000 2.126 281 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 281 F C 1.681 177.554 175.800 0.122 0.000 1.096 281 F CA 1.345 59.420 58.000 0.125 0.000 1.255 281 F CB -0.093 39.015 39.000 0.180 0.000 0.997 281 F HN -0.094 nan 8.300 nan 0.000 0.479 282 L N -1.844 119.355 121.223 -0.039 0.000 2.446 282 L HA 0.004 4.343 4.340 -0.001 0.000 0.219 282 L C 1.982 178.851 176.870 -0.002 0.000 1.116 282 L CA 1.021 55.802 54.840 -0.097 0.000 0.844 282 L CB -0.024 41.953 42.059 -0.137 0.000 0.970 282 L HN 0.261 nan 8.230 nan 0.000 0.457 283 S N -1.802 113.910 115.700 0.019 0.000 4.428 283 S HA -0.037 4.433 4.470 -0.001 0.000 0.199 283 S C 1.062 175.714 174.600 0.086 0.000 1.156 283 S CA -0.040 58.193 58.200 0.055 0.000 1.134 283 S CB -0.164 63.040 63.200 0.006 0.000 1.531 283 S HN 0.198 nan 8.310 nan 0.000 0.551 284 D N 2.599 123.040 120.400 0.069 0.000 2.133 284 D HA -0.104 4.535 4.640 -0.001 0.000 0.195 284 D C 1.530 177.872 176.300 0.070 0.000 0.997 284 D CA 1.306 55.350 54.000 0.074 0.000 0.840 284 D CB -0.662 40.174 40.800 0.059 0.000 0.947 284 D HN 0.354 nan 8.370 nan 0.000 0.452 285 N N 0.135 118.878 118.700 0.072 0.000 2.043 285 N HA -0.116 4.623 4.740 -0.001 0.000 0.193 285 N C 1.876 177.406 175.510 0.034 0.000 1.037 285 N CA 1.488 54.569 53.050 0.051 0.000 0.851 285 N CB -0.890 37.643 38.487 0.077 0.000 1.027 285 N HN 0.169 nan 8.380 nan 0.000 0.422 286 T N 0.850 115.451 114.554 0.077 0.000 2.652 286 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 286 T C 2.206 176.997 174.700 0.152 0.000 1.039 286 T CA 1.312 63.497 62.100 0.143 0.000 1.153 286 T CB -0.691 68.286 68.868 0.183 0.000 0.863 286 T HN 0.333 nan 8.240 nan 0.000 0.428 287 C N 0.951 120.333 119.300 0.137 0.000 2.403 287 C HA -0.051 4.409 4.460 -0.001 0.000 0.279 287 C C 2.738 177.757 174.990 0.048 0.000 1.269 287 C CA 0.636 59.722 59.018 0.112 0.000 1.774 287 C CB -0.824 27.011 27.740 0.157 0.000 1.993 287 C HN 0.469 nan 8.230 nan 0.000 0.496 288 K N 0.751 121.163 120.400 0.019 0.000 2.116 288 K HA 0.105 4.425 4.320 -0.001 0.000 0.203 288 K C 1.622 178.172 176.600 -0.083 0.000 1.052 288 K CA 1.119 57.395 56.287 -0.018 0.000 0.952 288 K CB -0.250 32.243 32.500 -0.013 0.000 0.729 288 K HN 0.469 nan 8.250 nan 0.000 0.446 289 I N -0.868 119.594 120.570 -0.180 0.000 2.286 289 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 289 I C 0.979 176.789 176.117 -0.512 0.000 1.104 289 I CA 1.191 62.231 61.300 -0.433 0.000 1.397 289 I CB -0.004 37.525 38.000 -0.786 0.000 1.072 289 I HN 0.129 nan 8.210 nan 0.000 0.417 290 Y N -0.144 120.105 120.300 -0.085 0.000 2.507 290 Y HA 0.134 4.683 4.550 -0.002 0.000 0.254 290 Y C 0.158 176.019 175.900 -0.064 0.000 1.171 290 Y CA -0.556 57.500 58.100 -0.073 0.000 1.238 290 Y CB 0.071 38.530 38.460 -0.001 0.000 1.148 290 Y HN 0.084 nan 8.280 nan 0.000 0.525 291 D N 0.734 121.158 120.400 0.040 0.000 2.837 291 D HA -0.205 4.434 4.640 -0.001 0.000 0.230 291 D C -0.212 176.066 176.300 -0.037 0.000 1.152 291 D CA 0.635 54.634 54.000 -0.001 0.000 0.736 291 D CB -1.189 39.603 40.800 -0.013 0.000 1.084 291 D HN 0.365 nan 8.370 nan 0.000 0.429 292 L N -0.324 120.871 121.223 -0.047 0.000 2.467 292 L HA 0.196 4.535 4.340 -0.001 0.000 0.270 292 L C 1.115 177.776 176.870 -0.348 0.000 1.205 292 L CA 0.692 55.394 54.840 -0.230 0.000 0.828 292 L CB 0.524 42.406 42.059 -0.296 0.000 1.101 292 L HN -0.136 nan 8.230 nan 0.000 0.479 293 K N 1.787 121.850 120.400 -0.562 0.000 2.536 293 K HA 0.638 4.957 4.320 -0.001 0.000 0.269 293 K C -1.647 174.517 176.600 -0.727 0.000 0.965 293 K CA -0.682 55.328 56.287 -0.461 0.000 0.860 293 K CB 2.395 34.794 32.500 -0.169 0.000 1.423 293 K HN 0.160 nan 8.250 nan 0.000 0.438 294 F N 0.709 120.645 119.950 -0.023 0.000 2.565 294 F HA 0.376 4.902 4.527 -0.001 0.000 0.313 294 F C 0.985 176.770 175.800 -0.025 0.000 1.091 294 F CA -1.009 56.974 58.000 -0.029 0.000 0.915 294 F CB 1.716 40.698 39.000 -0.030 0.000 1.208 294 F HN 0.312 nan 8.300 nan 0.000 0.453 295 K N 0.398 120.883 120.400 0.142 0.000 1.991 295 K HA -0.033 4.286 4.320 -0.001 0.000 0.207 295 K C 0.086 176.731 176.600 0.075 0.000 1.045 295 K CA 1.136 57.469 56.287 0.076 0.000 0.937 295 K CB 0.015 32.538 32.500 0.039 0.000 0.720 295 K HN 0.504 nan 8.250 nan 0.000 0.438 296 E N 1.412 121.658 120.200 0.077 0.000 2.102 296 E HA 0.129 4.478 4.350 -0.001 0.000 0.263 296 E C -1.432 175.176 176.600 0.014 0.000 0.894 296 E CA -0.464 55.959 56.400 0.037 0.000 0.746 296 E CB 0.616 30.330 29.700 0.023 0.000 1.129 296 E HN 0.021 nan 8.360 nan 0.000 0.416 297 D N 3.033 123.421 120.400 -0.020 0.000 2.443 297 D HA 0.043 4.682 4.640 -0.001 0.000 0.239 297 D C -0.347 175.881 176.300 -0.120 0.000 1.136 297 D CA 0.474 54.408 54.000 -0.109 0.000 0.879 297 D CB 0.710 41.452 40.800 -0.098 0.000 1.195 297 D HN 0.238 nan 8.370 nan 0.000 0.443 298 K N 2.411 122.699 120.400 -0.186 0.000 2.339 298 K HA 0.426 4.745 4.320 -0.001 0.000 0.264 298 K C -0.857 175.648 176.600 -0.158 0.000 0.986 298 K CA -0.506 55.696 56.287 -0.140 0.000 0.866 298 K CB 0.515 32.942 32.500 -0.122 0.000 1.103 298 K HN 0.365 nan 8.250 nan 0.000 0.441 299 I N 6.102 126.597 120.570 -0.124 0.000 2.354 299 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 299 I C -0.648 175.394 176.117 -0.124 0.000 0.989 299 I CA -0.906 60.319 61.300 -0.125 0.000 1.188 299 I CB 1.333 39.273 38.000 -0.101 0.000 1.342 299 I HN 0.439 nan 8.210 nan 0.000 0.457 300 L N 5.890 127.026 121.223 -0.145 0.000 2.341 300 L HA 0.541 4.881 4.340 -0.001 0.000 0.278 300 L C -0.412 176.373 176.870 -0.142 0.000 1.005 300 L CA -0.390 54.359 54.840 -0.152 0.000 0.818 300 L CB 2.133 44.077 42.059 -0.191 0.000 1.259 300 L HN 0.508 nan 8.230 nan 0.000 0.418 301 T N 3.976 118.454 114.554 -0.127 0.000 2.807 301 T HA 0.577 4.926 4.350 -0.001 0.000 0.279 301 T C -0.313 174.328 174.700 -0.098 0.000 0.993 301 T CA -0.446 61.592 62.100 -0.104 0.000 0.970 301 T CB 1.341 70.161 68.868 -0.080 0.000 0.950 301 T HN 0.263 nan 8.240 nan 0.000 0.441 302 L N 3.673 124.848 121.223 -0.080 0.000 2.295 302 L HA 0.495 4.835 4.340 -0.001 0.000 0.285 302 L C 0.600 177.515 176.870 0.074 0.000 1.035 302 L CA -0.771 54.051 54.840 -0.031 0.000 0.806 302 L CB 1.181 43.190 42.059 -0.083 0.000 1.214 302 L HN 0.706 nan 8.230 nan 0.000 0.426 303 E N 2.591 122.861 120.200 0.117 0.000 2.191 303 E HA 0.209 4.559 4.350 -0.001 0.000 0.274 303 E C -0.717 176.050 176.600 0.279 0.000 0.948 303 E CA -0.824 55.678 56.400 0.170 0.000 0.802 303 E CB 1.825 31.572 29.700 0.079 0.000 1.137 303 E HN 0.515 nan 8.360 nan 0.000 0.397 304 E N 3.404 123.784 120.200 0.300 0.000 1.775 304 E HA 0.024 4.373 4.350 -0.001 0.000 0.266 304 E C -1.021 175.616 176.600 0.062 0.000 1.191 304 E CA -0.094 56.411 56.400 0.174 0.000 1.048 304 E CB 0.108 29.955 29.700 0.244 0.000 1.081 304 E HN 0.408 nan 8.360 nan 0.000 0.434 305 K N 4.310 124.743 120.400 0.055 0.000 2.687 305 K HA 0.140 4.459 4.320 -0.001 0.000 0.249 305 K C -0.841 175.833 176.600 0.123 0.000 0.994 305 K CA -0.546 55.778 56.287 0.061 0.000 0.913 305 K CB 0.981 33.515 32.500 0.058 0.000 1.202 305 K HN 0.311 nan 8.250 nan 0.000 0.460 306 E N 3.439 123.692 120.200 0.088 0.000 2.508 306 E HA -0.055 4.295 4.350 -0.001 0.000 0.266 306 E C -0.537 176.235 176.600 0.287 0.000 1.010 306 E CA 0.809 57.288 56.400 0.133 0.000 0.955 306 E CB 0.394 30.115 29.700 0.034 0.000 0.946 306 E HN 0.488 nan 8.360 nan 0.000 0.454 307 W N 1.687 122.983 121.300 -0.007 0.000 3.248 307 W HA 0.334 4.994 4.660 0.000 0.000 0.311 307 W C -1.734 174.793 176.519 0.013 0.000 1.258 307 W CA -0.869 56.483 57.345 0.012 0.000 1.191 307 W CB 0.471 29.952 29.460 0.035 0.000 1.389 307 W HN 0.445 nan 8.180 nan 0.000 0.561 308 Q N 2.075 121.857 119.800 -0.029 0.000 2.290 308 Q HA 0.468 4.807 4.340 -0.001 0.000 0.259 308 Q C -0.745 175.088 176.000 -0.278 0.000 0.941 308 Q CA -0.607 55.060 55.803 -0.228 0.000 0.912 308 Q CB 2.217 30.902 28.738 -0.088 0.000 1.244 308 Q HN 0.379 nan 8.270 nan 0.000 0.441 309 V N 7.427 127.035 119.914 -0.510 0.000 2.529 309 V HA 0.122 4.241 4.120 -0.001 0.000 0.292 309 V C -1.847 174.173 176.094 -0.123 0.000 1.028 309 V CA -0.960 61.128 62.300 -0.354 0.000 1.074 309 V CB 0.275 31.910 31.823 -0.314 0.000 0.958 309 V HN 0.802 nan 8.190 nan 0.000 0.481 310 P HA 0.116 nan 4.420 nan 0.000 0.270 310 P C 0.273 177.503 177.300 -0.117 0.000 1.223 310 P CA -0.236 62.787 63.100 -0.128 0.000 0.785 310 P CB 0.649 32.191 31.700 -0.263 0.000 0.923 311 N N -0.424 118.222 118.700 -0.089 0.000 2.381 311 N HA -0.025 4.714 4.740 -0.001 0.000 0.182 311 N C 0.625 176.110 175.510 -0.043 0.000 1.025 311 N CA 0.952 53.967 53.050 -0.058 0.000 0.888 311 N CB -0.403 38.059 38.487 -0.041 0.000 0.965 311 N HN 0.405 nan 8.380 nan 0.000 0.438 312 V N -4.142 115.726 119.914 -0.077 0.000 3.204 312 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 312 V C -1.723 174.295 176.094 -0.127 0.000 1.328 312 V CA -1.255 61.035 62.300 -0.018 0.000 1.035 312 V CB 1.562 33.391 31.823 0.009 0.000 1.095 312 V HN -0.106 nan 8.190 nan 0.000 0.442 313 Y N 1.091 121.460 120.300 0.116 0.000 2.331 313 Y HA 0.756 5.305 4.550 -0.002 0.000 0.338 313 Y C 0.330 176.268 175.900 0.064 0.000 0.976 313 Y CA 0.036 58.211 58.100 0.125 0.000 1.137 313 Y CB 1.765 40.361 38.460 0.227 0.000 1.172 313 Y HN 0.906 nan 8.280 nan 0.000 0.478 314 E N 2.036 122.320 120.200 0.140 0.000 2.312 314 E HA 0.390 4.739 4.350 -0.001 0.000 0.267 314 E C -1.712 174.938 176.600 0.083 0.000 0.894 314 E CA -0.686 55.765 56.400 0.084 0.000 0.773 314 E CB 1.976 31.698 29.700 0.037 0.000 1.241 314 E HN 0.666 nan 8.360 nan 0.000 0.432 315 D N 0.467 120.909 120.400 0.070 0.000 2.636 315 D HA 0.181 4.820 4.640 -0.001 0.000 0.275 315 D C 0.275 176.592 176.300 0.028 0.000 1.130 315 D CA -0.504 53.543 54.000 0.079 0.000 1.031 315 D CB 1.488 42.365 40.800 0.128 0.000 1.451 315 D HN 0.317 nan 8.370 nan 0.000 0.505 316 K N -0.284 120.104 120.400 -0.019 0.000 2.103 316 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 316 K C 1.070 177.502 176.600 -0.280 0.000 1.052 316 K CA 1.293 57.446 56.287 -0.224 0.000 0.945 316 K CB -0.105 32.121 32.500 -0.457 0.000 0.722 316 K HN 0.468 nan 8.250 nan 0.000 0.443 317 Y N 0.267 120.573 120.300 0.009 0.000 2.517 317 Y HA 0.207 4.756 4.550 -0.002 0.000 0.281 317 Y C 0.437 176.340 175.900 0.005 0.000 1.125 317 Y CA -0.275 57.829 58.100 0.007 0.000 1.283 317 Y CB 0.448 38.911 38.460 0.005 0.000 1.042 317 Y HN -0.024 nan 8.280 nan 0.000 0.547 318 N N -0.096 118.686 118.700 0.136 0.000 2.484 318 N HA 0.195 4.935 4.740 -0.001 0.000 0.269 318 N C -1.631 173.909 175.510 0.049 0.000 1.237 318 N CA -0.676 52.420 53.050 0.077 0.000 0.838 318 N CB 2.190 40.711 38.487 0.057 0.000 1.593 318 N HN 0.018 nan 8.380 nan 0.000 0.485 319 Q N 1.167 120.989 119.800 0.037 0.000 2.321 319 Q HA 0.619 4.958 4.340 -0.001 0.000 0.270 319 Q C -1.740 174.278 176.000 0.030 0.000 1.032 319 Q CA -0.617 55.208 55.803 0.038 0.000 0.784 319 Q CB 1.756 30.515 28.738 0.036 0.000 1.264 319 Q HN 0.353 nan 8.270 nan 0.000 0.448 320 V N 3.828 123.762 119.914 0.034 0.000 2.588 320 V HA 0.424 4.544 4.120 -0.001 0.000 0.304 320 V C -0.457 175.709 176.094 0.121 0.000 1.042 320 V CA -0.848 61.457 62.300 0.008 0.000 0.877 320 V CB 1.930 33.616 31.823 -0.228 0.000 0.996 320 V HN 0.594 nan 8.190 nan 0.000 0.425 321 V N 7.653 127.632 119.914 0.108 0.000 2.432 321 V HA 0.364 4.483 4.120 -0.001 0.000 0.271 321 V C -1.834 174.389 176.094 0.215 0.000 1.046 321 V CA -1.159 61.185 62.300 0.073 0.000 0.945 321 V CB 1.434 33.147 31.823 -0.183 0.000 0.992 321 V HN 0.759 nan 8.190 nan 0.000 0.471 322 P HA 0.238 nan 4.420 nan 0.000 0.283 322 P C -1.011 176.427 177.300 0.230 0.000 1.271 322 P CA -0.725 62.608 63.100 0.388 0.000 0.841 322 P CB 0.967 32.958 31.700 0.485 0.000 1.122 323 Y N 2.908 123.264 120.300 0.094 0.000 2.597 323 Y HA 0.030 4.580 4.550 -0.001 0.000 0.336 323 Y C 1.592 177.520 175.900 0.047 0.000 1.216 323 Y CA 0.665 58.798 58.100 0.055 0.000 1.463 323 Y CB 0.046 38.533 38.460 0.046 0.000 1.303 323 Y HN 0.360 nan 8.280 nan 0.000 0.576 324 M N 2.055 121.373 119.600 -0.470 0.000 2.907 324 M HA -0.257 4.222 4.480 -0.001 0.000 0.186 324 M C 0.412 176.594 176.300 -0.196 0.000 0.631 324 M CA 1.043 56.102 55.300 -0.401 0.000 0.700 324 M CB -2.586 29.772 32.600 -0.403 0.000 2.523 324 M HN 0.820 nan 8.290 nan 0.000 0.323 325 A N 0.469 123.227 122.820 -0.103 0.000 2.598 325 A HA 0.351 4.670 4.320 -0.001 0.000 0.239 325 A C 1.691 179.214 177.584 -0.102 0.000 1.032 325 A CA 1.895 53.888 52.037 -0.073 0.000 0.760 325 A CB -0.400 18.565 19.000 -0.059 0.000 0.946 325 A HN 1.839 nan 8.150 nan 0.000 0.512 326 G N 1.231 109.966 108.800 -0.108 0.000 2.212 326 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.266 326 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.266 326 G C 0.172 174.994 174.900 -0.131 0.000 0.978 326 G CA 0.645 45.684 45.100 -0.102 0.000 0.632 326 G HN 0.871 nan 8.290 nan 0.000 0.537 327 E N -0.225 119.869 120.200 -0.177 0.000 2.314 327 E HA 0.577 4.926 4.350 -0.001 0.000 0.262 327 E C 0.529 176.973 176.600 -0.261 0.000 1.093 327 E CA -0.563 55.722 56.400 -0.192 0.000 0.908 327 E CB 1.075 30.654 29.700 -0.201 0.000 1.091 327 E HN 0.360 nan 8.360 nan 0.000 0.425 328 I N 2.559 122.996 120.570 -0.221 0.000 2.330 328 I HA 0.199 4.369 4.170 -0.001 0.000 0.289 328 I C -0.160 175.800 176.117 -0.261 0.000 1.001 328 I CA -0.397 60.753 61.300 -0.250 0.000 1.193 328 I CB 0.596 38.510 38.000 -0.144 0.000 1.345 328 I HN 0.108 nan 8.210 nan 0.000 0.461 329 L N 6.426 127.405 121.223 -0.406 0.000 2.334 329 L HA 0.386 4.725 4.340 -0.001 0.000 0.275 329 L C 1.264 178.082 176.870 -0.087 0.000 1.036 329 L CA -0.534 54.162 54.840 -0.240 0.000 0.807 329 L CB 1.724 43.623 42.059 -0.267 0.000 1.231 329 L HN 0.589 nan 8.230 nan 0.000 0.438 330 K N 1.536 121.881 120.400 -0.092 0.000 2.186 330 K HA 0.095 4.414 4.320 -0.001 0.000 0.202 330 K C -0.142 176.196 176.600 -0.438 0.000 1.052 330 K CA 0.823 56.917 56.287 -0.323 0.000 0.965 330 K CB 0.306 32.472 32.500 -0.557 0.000 0.746 330 K HN 0.315 nan 8.250 nan 0.000 0.457 331 F N 0.319 120.401 119.950 0.220 0.000 2.523 331 F HA 0.443 4.970 4.527 -0.001 0.000 0.329 331 F C -0.199 175.767 175.800 0.276 0.000 1.061 331 F CA -0.732 57.386 58.000 0.197 0.000 0.967 331 F CB 1.833 40.907 39.000 0.123 0.000 1.218 331 F HN -0.127 nan 8.300 nan 0.000 0.480 332 Q N 1.654 121.617 119.800 0.272 0.000 2.391 332 Q HA 0.571 4.910 4.340 -0.001 0.000 0.279 332 Q C -2.105 173.803 176.000 -0.154 0.000 1.028 332 Q CA -0.677 55.087 55.803 -0.066 0.000 0.836 332 Q CB 2.493 31.059 28.738 -0.286 0.000 1.414 332 Q HN 0.727 nan 8.270 nan 0.000 0.397 333 L N 3.222 124.247 121.223 -0.330 0.000 2.334 333 L HA 0.507 4.846 4.340 -0.001 0.000 0.275 333 L C -0.200 176.307 176.870 -0.606 0.000 1.036 333 L CA -1.042 53.540 54.840 -0.430 0.000 0.807 333 L CB 1.254 42.996 42.059 -0.529 0.000 1.231 333 L HN 0.553 nan 8.230 nan 0.000 0.438 334 K N 1.755 121.901 120.400 -0.424 0.000 2.312 334 K HA 0.300 4.620 4.320 -0.001 0.000 0.287 334 K C -0.791 175.579 176.600 -0.382 0.000 1.062 334 K CA -0.123 55.969 56.287 -0.326 0.000 0.934 334 K CB 0.645 33.043 32.500 -0.170 0.000 1.027 334 K HN 0.580 nan 8.250 nan 0.000 0.478 335 H N 0.000 119.008 119.070 -0.103 0.000 2.539 335 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 335 H CA 0.000 56.001 56.048 -0.079 0.000 1.023 335 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 335 H HN 0.000 nan 8.280 nan 0.000 0.496