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 2acq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 S N 0.260 115.975 115.700 0.026 0.000 2.481 2 S HA 0.197 4.667 4.470 -0.000 0.000 0.231 2 S C 0.885 175.497 174.600 0.020 0.000 0.996 2 S CA 0.541 58.757 58.200 0.026 0.000 0.942 2 S CB -0.079 63.028 63.200 -0.155 0.000 0.768 2 S HN 0.541 nan 8.310 nan 0.000 0.520 3 R N -0.030 120.463 120.500 -0.011 0.000 2.725 3 R HA 0.622 4.962 4.340 -0.000 0.000 0.277 3 R C -1.392 174.880 176.300 -0.048 0.000 0.987 3 R CA -0.641 55.435 56.100 -0.040 0.000 0.901 3 R CB 1.645 31.918 30.300 -0.045 0.000 1.207 3 R HN 0.176 nan 8.270 nan 0.000 0.463 4 L N 2.363 123.540 121.223 -0.077 0.000 2.331 4 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 4 L C -0.228 176.602 176.870 -0.067 0.000 1.022 4 L CA -1.069 53.731 54.840 -0.067 0.000 0.812 4 L CB 1.487 43.503 42.059 -0.072 0.000 1.257 4 L HN 0.321 nan 8.230 nan 0.000 0.435 5 L N 3.826 125.024 121.223 -0.041 0.000 2.281 5 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 5 L C -0.224 176.636 176.870 -0.018 0.000 1.074 5 L CA -0.281 54.545 54.840 -0.024 0.000 0.817 5 L CB 1.085 43.135 42.059 -0.015 0.000 1.168 5 L HN 0.541 nan 8.230 nan 0.000 0.434 6 L N 4.380 125.602 121.223 -0.001 0.000 2.439 6 L HA 0.233 4.573 4.340 -0.000 0.000 0.259 6 L C 1.710 178.596 176.870 0.025 0.000 1.129 6 L CA -0.395 54.455 54.840 0.017 0.000 0.803 6 L CB 0.580 42.671 42.059 0.053 0.000 1.161 6 L HN 0.641 nan 8.230 nan 0.000 0.462 7 N N 0.423 119.143 118.700 0.033 0.000 2.571 7 N HA -0.152 4.587 4.740 -0.000 0.000 0.189 7 N C 0.594 176.134 175.510 0.050 0.000 1.154 7 N CA 0.842 53.914 53.050 0.037 0.000 0.907 7 N CB -0.385 38.126 38.487 0.040 0.000 0.977 7 N HN 0.776 nan 8.380 nan 0.000 0.449 8 N N -0.834 117.896 118.700 0.050 0.000 2.280 8 N HA 0.175 4.915 4.740 -0.000 0.000 0.192 8 N C 1.119 176.645 175.510 0.026 0.000 1.109 8 N CA 0.234 53.308 53.050 0.040 0.000 0.855 8 N CB 0.570 39.066 38.487 0.016 0.000 0.974 8 N HN 0.155 nan 8.380 nan 0.000 0.482 9 G N -0.571 108.246 108.800 0.028 0.000 2.217 9 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 9 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 9 G C 0.296 175.212 174.900 0.027 0.000 0.990 9 G CA 0.029 45.142 45.100 0.021 0.000 0.627 9 G HN 0.733 nan 8.290 nan 0.000 0.522 10 A N -0.277 122.572 122.820 0.048 0.000 2.272 10 A HA 0.773 5.092 4.320 -0.000 0.000 0.275 10 A C 0.295 177.927 177.584 0.079 0.000 1.096 10 A CA 0.426 52.512 52.037 0.083 0.000 0.822 10 A CB 0.592 19.678 19.000 0.142 0.000 1.088 10 A HN 0.402 nan 8.150 nan 0.000 0.495 11 K N 0.289 120.745 120.400 0.092 0.000 2.413 11 K HA 0.451 4.770 4.320 -0.000 0.000 0.257 11 K C -0.950 175.600 176.600 -0.084 0.000 0.946 11 K CA 0.023 56.315 56.287 0.009 0.000 0.823 11 K CB 1.649 34.154 32.500 0.007 0.000 1.109 11 K HN 0.738 nan 8.250 nan 0.000 0.427 12 M N 5.511 124.927 119.600 -0.306 0.000 2.129 12 M HA 0.392 4.872 4.480 -0.000 0.000 0.348 12 M C -2.405 173.624 176.300 -0.452 0.000 1.116 12 M CA -2.032 52.770 55.300 -0.830 0.000 1.022 12 M CB 1.196 33.237 32.600 -0.931 0.000 1.599 12 M HN 0.233 nan 8.290 nan 0.000 0.449 13 P HA -0.008 nan 4.420 nan 0.000 0.263 13 P C 0.494 177.828 177.300 0.056 0.000 1.195 13 P CA 0.304 63.375 63.100 -0.047 0.000 0.762 13 P CB 0.347 32.106 31.700 0.099 0.000 0.799 14 I N 2.847 123.459 120.570 0.071 0.000 2.567 14 I HA -0.127 4.042 4.170 -0.000 0.000 0.257 14 I C 0.526 176.707 176.117 0.106 0.000 1.184 14 I CA 0.934 62.277 61.300 0.071 0.000 1.451 14 I CB 0.168 38.201 38.000 0.056 0.000 1.089 14 I HN 0.220 nan 8.210 nan 0.000 0.441 15 L N 0.580 121.901 121.223 0.163 0.000 2.322 15 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 15 L C -0.175 176.771 176.870 0.127 0.000 1.014 15 L CA -0.068 54.832 54.840 0.100 0.000 0.815 15 L CB 1.454 43.543 42.059 0.049 0.000 1.247 15 L HN -0.056 nan 8.230 nan 0.000 0.421 16 G N 3.725 112.518 108.800 -0.011 0.000 2.694 16 G HA2 0.546 4.505 3.960 -0.000 0.000 0.290 16 G HA3 0.546 4.505 3.960 -0.000 0.000 0.290 16 G C -2.177 172.778 174.900 0.092 0.000 1.386 16 G CA -0.781 44.204 45.100 -0.192 0.000 0.872 16 G HN 0.678 nan 8.290 nan 0.000 0.475 17 L N 1.301 122.589 121.223 0.109 0.000 2.282 17 L HA 0.758 5.098 4.340 -0.000 0.000 0.288 17 L C 0.701 177.590 176.870 0.031 0.000 1.033 17 L CA -0.243 54.630 54.840 0.054 0.000 0.807 17 L CB 1.085 43.065 42.059 -0.131 0.000 1.209 17 L HN 0.673 nan 8.230 nan 0.000 0.423 18 G N 1.787 110.618 108.800 0.051 0.000 2.448 18 G HA2 0.454 4.413 3.960 -0.000 0.000 0.285 18 G HA3 0.454 4.413 3.960 -0.000 0.000 0.285 18 G C 0.300 175.233 174.900 0.055 0.000 1.176 18 G CA 0.267 45.417 45.100 0.083 0.000 0.852 18 G HN 0.795 nan 8.290 nan 0.000 0.530 19 T N -2.974 111.633 114.554 0.087 0.000 3.144 19 T HA 0.064 4.413 4.350 -0.000 0.000 0.290 19 T C 0.024 174.657 174.700 -0.111 0.000 0.966 19 T CA -0.518 61.611 62.100 0.048 0.000 0.907 19 T CB -0.136 68.831 68.868 0.165 0.000 1.152 19 T HN 0.452 nan 8.240 nan 0.000 0.532 20 W N 3.617 124.533 121.300 -0.639 0.000 2.251 20 W HA 0.461 5.121 4.660 -0.000 0.000 0.327 20 W C 0.616 176.880 176.519 -0.424 0.000 1.361 20 W CA -0.385 56.335 57.345 -1.040 0.000 1.234 20 W CB 0.075 28.894 29.460 -1.069 0.000 1.212 20 W HN 0.418 nan 8.180 nan 0.000 0.557 21 K N 2.035 122.139 120.400 -0.494 0.000 3.548 21 K HA -0.179 4.141 4.320 -0.000 0.000 0.296 21 K C 0.223 176.674 176.600 -0.249 0.000 1.324 21 K CA 1.092 57.089 56.287 -0.483 0.000 0.976 21 K CB -1.722 30.304 32.500 -0.790 0.000 1.294 21 K HN 0.380 nan 8.250 nan 0.000 0.464 22 S N 2.506 118.109 115.700 -0.162 0.000 2.430 22 S HA 0.210 4.680 4.470 -0.000 0.000 0.282 22 S C -2.194 172.381 174.600 -0.043 0.000 1.186 22 S CA -0.890 57.256 58.200 -0.090 0.000 1.060 22 S CB 0.606 63.774 63.200 -0.053 0.000 0.966 22 S HN 0.015 nan 8.310 nan 0.000 0.501 23 P HA 0.164 nan 4.420 nan 0.000 0.269 23 P C -2.013 175.287 177.300 -0.001 0.000 1.209 23 P CA -1.376 61.711 63.100 -0.021 0.000 0.776 23 P CB 0.033 31.715 31.700 -0.031 0.000 0.876 24 P HA -0.135 nan 4.420 nan 0.000 0.218 24 P C 1.422 178.729 177.300 0.012 0.000 1.148 24 P CA 1.802 64.916 63.100 0.024 0.000 0.822 24 P CB -0.314 31.404 31.700 0.031 0.000 0.784 25 G N -1.198 107.604 108.800 0.004 0.000 2.744 25 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.211 25 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.211 25 G C 1.395 176.291 174.900 -0.007 0.000 1.143 25 G CA 0.300 45.400 45.100 -0.001 0.000 0.788 25 G HN 0.309 nan 8.290 nan 0.000 0.534 26 Q N -1.147 118.646 119.800 -0.011 0.000 2.322 26 Q HA 0.199 4.539 4.340 -0.000 0.000 0.250 26 Q C 2.184 178.172 176.000 -0.020 0.000 0.853 26 Q CA -0.092 55.700 55.803 -0.019 0.000 0.951 26 Q CB 0.708 29.429 28.738 -0.029 0.000 1.114 26 Q HN 0.273 nan 8.270 nan 0.000 0.523 27 V N 0.703 120.610 119.914 -0.011 0.000 2.871 27 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 27 V C 1.757 177.846 176.094 -0.007 0.000 1.082 27 V CA 1.960 64.255 62.300 -0.009 0.000 1.105 27 V CB -0.084 31.745 31.823 0.010 0.000 0.713 27 V HN 0.366 nan 8.190 nan 0.000 0.473 28 T N 0.023 114.576 114.554 -0.003 0.000 2.777 28 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 28 T C 1.772 176.464 174.700 -0.013 0.000 1.040 28 T CA 1.833 63.931 62.100 -0.003 0.000 1.141 28 T CB -0.160 68.709 68.868 0.001 0.000 0.868 28 T HN 0.538 nan 8.240 nan 0.000 0.444 29 E N 1.388 121.578 120.200 -0.017 0.000 2.072 29 E HA 0.010 4.359 4.350 -0.000 0.000 0.191 29 E C 2.233 178.812 176.600 -0.036 0.000 0.985 29 E CA 1.192 57.578 56.400 -0.023 0.000 0.801 29 E CB -0.544 29.143 29.700 -0.021 0.000 0.750 29 E HN 0.422 nan 8.360 nan 0.000 0.452 30 A N -0.055 122.740 122.820 -0.042 0.000 1.883 30 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 30 A C 2.464 179.996 177.584 -0.086 0.000 1.186 30 A CA 1.833 53.831 52.037 -0.065 0.000 0.624 30 A CB -0.766 18.196 19.000 -0.064 0.000 0.822 30 A HN 0.205 nan 8.150 nan 0.000 0.444 31 V N -0.226 119.652 119.914 -0.060 0.000 2.453 31 V HA -0.214 3.905 4.120 -0.000 0.000 0.247 31 V C 2.390 178.456 176.094 -0.046 0.000 1.048 31 V CA 2.193 64.459 62.300 -0.056 0.000 1.049 31 V CB -0.659 31.154 31.823 -0.017 0.000 0.672 31 V HN 0.530 nan 8.190 nan 0.000 0.457 32 K N -0.040 120.340 120.400 -0.034 0.000 2.032 32 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 32 K C 2.090 178.668 176.600 -0.035 0.000 1.048 32 K CA 1.540 57.811 56.287 -0.026 0.000 0.927 32 K CB -0.498 31.991 32.500 -0.019 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 V N 1.406 121.291 119.914 -0.048 0.000 2.287 33 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 33 V C 2.351 178.401 176.094 -0.073 0.000 1.053 33 V CA 2.131 64.399 62.300 -0.053 0.000 1.027 33 V CB -0.813 30.977 31.823 -0.055 0.000 0.646 33 V HN 0.416 nan 8.190 nan 0.000 0.447 34 A N -0.140 122.594 122.820 -0.144 0.000 1.892 34 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 34 A C 2.186 179.771 177.584 0.002 0.000 1.188 34 A CA 2.275 54.168 52.037 -0.240 0.000 0.631 34 A CB -0.626 18.064 19.000 -0.518 0.000 0.822 34 A HN 0.523 nan 8.150 nan 0.000 0.447 35 I N -0.322 120.248 120.570 0.001 0.000 2.315 35 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 35 I C 1.798 177.916 176.117 0.001 0.000 1.117 35 I CA 1.390 62.712 61.300 0.038 0.000 1.404 35 I CB -0.435 37.581 38.000 0.027 0.000 1.071 35 I HN 0.250 nan 8.210 nan 0.000 0.419 36 D N 0.396 120.783 120.400 -0.020 0.000 2.144 36 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 36 D C 2.302 178.557 176.300 -0.075 0.000 0.984 36 D CA 1.083 55.061 54.000 -0.036 0.000 0.834 36 D CB -0.180 40.602 40.800 -0.030 0.000 0.955 36 D HN 0.123 nan 8.370 nan 0.000 0.465 37 V N -0.627 119.235 119.914 -0.086 0.000 2.667 37 V HA 0.066 4.185 4.120 -0.000 0.000 0.252 37 V C 1.790 177.577 176.094 -0.512 0.000 1.065 37 V CA 1.584 63.769 62.300 -0.192 0.000 1.083 37 V CB 0.207 31.996 31.823 -0.057 0.000 0.692 37 V HN 0.475 nan 8.190 nan 0.000 0.468 38 G N -2.504 106.098 108.800 -0.330 0.000 2.273 38 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.162 38 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.162 38 G C -0.143 174.703 174.900 -0.091 0.000 1.006 38 G CA -0.492 44.383 45.100 -0.374 0.000 0.704 38 G HN 0.316 nan 8.290 nan 0.000 0.487 39 Y N 0.956 121.207 120.300 -0.083 0.000 2.597 39 Y HA 0.480 5.030 4.550 -0.000 0.000 0.336 39 Y C 1.719 177.695 175.900 0.126 0.000 1.216 39 Y CA 0.244 58.429 58.100 0.142 0.000 1.463 39 Y CB 0.629 39.166 38.460 0.128 0.000 1.303 39 Y HN 0.009 nan 8.280 nan 0.000 0.576 40 R N 1.395 122.095 120.500 0.333 0.000 2.566 40 R HA 0.088 4.427 4.340 -0.000 0.000 0.388 40 R C -0.841 175.674 176.300 0.359 0.000 0.989 40 R CA -0.093 56.169 56.100 0.270 0.000 1.164 40 R CB 0.091 30.512 30.300 0.201 0.000 1.459 40 R HN 0.815 nan 8.270 nan 0.000 0.553 41 H N 0.258 119.490 119.070 0.271 0.000 2.934 41 H HA 0.376 4.931 4.556 -0.000 0.000 0.340 41 H C -1.154 174.334 175.328 0.266 0.000 1.008 41 H CA -0.628 55.592 56.048 0.286 0.000 1.317 41 H CB 1.308 31.207 29.762 0.229 0.000 1.670 41 H HN -0.175 nan 8.280 nan 0.000 0.516 42 I N 4.089 124.922 120.570 0.439 0.000 2.465 42 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 42 I C -0.260 176.025 176.117 0.280 0.000 1.014 42 I CA -0.573 60.866 61.300 0.232 0.000 1.093 42 I CB 1.455 39.553 38.000 0.164 0.000 1.267 42 I HN 0.717 nan 8.210 nan 0.000 0.431 43 D N 4.901 125.407 120.400 0.177 0.000 2.274 43 D HA 0.514 5.154 4.640 -0.000 0.000 0.239 43 D C -0.804 175.636 176.300 0.234 0.000 1.104 43 D CA 0.166 54.296 54.000 0.217 0.000 0.840 43 D CB 0.958 41.868 40.800 0.183 0.000 1.100 43 D HN 0.518 nan 8.370 nan 0.000 0.477 44 C N 2.660 122.067 119.300 0.178 0.000 2.973 44 C HA 1.049 5.509 4.460 -0.000 0.000 0.329 44 C C -0.423 174.477 174.990 -0.151 0.000 1.327 44 C CA -0.568 58.532 59.018 0.136 0.000 1.632 44 C CB 1.026 28.827 27.740 0.102 0.000 2.098 44 C HN 0.799 nan 8.230 nan 0.000 0.469 45 A N -0.854 121.745 122.820 -0.369 0.000 2.594 45 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 45 A C -0.073 177.344 177.584 -0.278 0.000 1.056 45 A CA -0.215 51.496 52.037 -0.543 0.000 0.693 45 A CB 0.155 18.391 19.000 -1.274 0.000 1.278 45 A HN 1.082 nan 8.150 nan 0.000 0.408 46 H N 1.378 120.349 119.070 -0.165 0.000 2.352 46 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 46 H C 1.601 176.823 175.328 -0.176 0.000 1.097 46 H CA 3.156 59.158 56.048 -0.075 0.000 1.311 46 H CB 0.269 30.035 29.762 0.005 0.000 1.377 46 H HN 0.522 nan 8.280 nan 0.000 0.504 47 V N 0.293 119.881 119.914 -0.542 0.000 3.078 47 V HA -0.189 3.931 4.120 -0.000 0.000 0.265 47 V C 1.167 177.117 176.094 -0.240 0.000 1.122 47 V CA 1.235 62.956 62.300 -0.966 0.000 1.141 47 V CB -0.857 30.103 31.823 -1.438 0.000 0.735 47 V HN 0.501 nan 8.190 nan 0.000 0.498 48 Y N 0.211 120.451 120.300 -0.101 0.000 2.561 48 Y HA 0.131 4.681 4.550 -0.000 0.000 0.291 48 Y C 1.780 177.724 175.900 0.075 0.000 1.141 48 Y CA -0.199 57.949 58.100 0.080 0.000 1.303 48 Y CB -0.923 37.627 38.460 0.151 0.000 1.015 48 Y HN 0.456 nan 8.280 nan 0.000 0.547 49 Q N 0.214 120.106 119.800 0.154 0.000 2.494 49 Q HA -0.297 4.043 4.340 -0.000 0.000 0.266 49 Q C 0.094 176.169 176.000 0.126 0.000 1.053 49 Q CA 1.034 56.914 55.803 0.127 0.000 1.029 49 Q CB -2.222 26.611 28.738 0.159 0.000 1.423 49 Q HN 0.899 nan 8.270 nan 0.000 0.516 50 N N -2.616 116.171 118.700 0.145 0.000 2.217 50 N HA 0.130 4.869 4.740 -0.000 0.000 0.239 50 N C 0.492 176.069 175.510 0.112 0.000 1.330 50 N CA -0.393 52.729 53.050 0.121 0.000 0.838 50 N CB 0.505 39.065 38.487 0.121 0.000 1.287 50 N HN 0.099 nan 8.380 nan 0.000 0.498 51 E N 1.161 121.430 120.200 0.115 0.000 2.150 51 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 51 E C 1.279 177.922 176.600 0.071 0.000 0.985 51 E CA 0.906 57.365 56.400 0.098 0.000 0.814 51 E CB -0.037 29.724 29.700 0.103 0.000 0.752 51 E HN 0.376 nan 8.360 nan 0.000 0.466 52 N N 1.305 120.048 118.700 0.071 0.000 2.104 52 N HA -0.205 4.534 4.740 -0.000 0.000 0.190 52 N C 1.471 177.004 175.510 0.039 0.000 1.024 52 N CA 1.555 54.635 53.050 0.050 0.000 0.853 52 N CB 0.085 38.603 38.487 0.051 0.000 1.008 52 N HN 0.042 nan 8.380 nan 0.000 0.424 53 E N -0.772 119.455 120.200 0.044 0.000 2.152 53 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 53 E C 2.032 178.651 176.600 0.031 0.000 0.983 53 E CA 0.511 56.932 56.400 0.034 0.000 0.818 53 E CB -0.066 29.655 29.700 0.035 0.000 0.758 53 E HN 0.132 nan 8.360 nan 0.000 0.467 54 V N 0.552 120.492 119.914 0.044 0.000 2.295 54 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 54 V C 2.288 178.397 176.094 0.025 0.000 1.049 54 V CA 2.048 64.372 62.300 0.040 0.000 1.024 54 V CB -1.092 30.768 31.823 0.063 0.000 0.648 54 V HN 0.450 nan 8.190 nan 0.000 0.447 55 G N -0.269 108.545 108.800 0.023 0.000 2.450 55 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.220 55 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.220 55 G C 1.622 176.524 174.900 0.003 0.000 1.130 55 G CA 1.203 46.307 45.100 0.007 0.000 0.760 55 G HN 0.410 nan 8.290 nan 0.000 0.557 56 V N 1.224 121.142 119.914 0.008 0.000 2.407 56 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 56 V C 3.230 179.324 176.094 0.001 0.000 1.055 56 V CA 1.937 64.239 62.300 0.004 0.000 1.049 56 V CB -0.666 31.162 31.823 0.008 0.000 0.662 56 V HN 0.482 nan 8.190 nan 0.000 0.455 57 A N -0.024 122.798 122.820 0.003 0.000 1.872 57 A HA -0.086 4.233 4.320 -0.000 0.000 0.214 57 A C 2.161 179.745 177.584 0.000 0.000 1.187 57 A CA 1.532 53.569 52.037 0.000 0.000 0.614 57 A CB -0.463 18.537 19.000 -0.000 0.000 0.826 57 A HN 0.477 nan 8.150 nan 0.000 0.442 58 I N -0.526 120.044 120.570 0.001 0.000 2.226 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 58 I C 2.688 178.800 176.117 -0.009 0.000 1.100 58 I CA 1.102 62.401 61.300 -0.003 0.000 1.374 58 I CB -0.260 37.734 38.000 -0.009 0.000 1.057 58 I HN 0.295 nan 8.210 nan 0.000 0.413 59 Q N 0.616 120.409 119.800 -0.011 0.000 2.119 59 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 59 Q C 2.056 178.051 176.000 -0.008 0.000 0.972 59 Q CA 1.470 57.265 55.803 -0.013 0.000 0.847 59 Q CB -0.167 28.564 28.738 -0.012 0.000 0.903 59 Q HN 0.577 nan 8.270 nan 0.000 0.433 60 E N -0.041 120.156 120.200 -0.005 0.000 2.106 60 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 60 E C 1.855 178.454 176.600 -0.003 0.000 0.984 60 E CA 0.636 57.034 56.400 -0.004 0.000 0.806 60 E CB 0.214 29.912 29.700 -0.003 0.000 0.750 60 E HN 0.099 nan 8.360 nan 0.000 0.458 61 K N 0.471 120.870 120.400 -0.002 0.000 2.167 61 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 61 K C 2.183 178.784 176.600 0.002 0.000 1.052 61 K CA 0.451 56.738 56.287 0.001 0.000 0.956 61 K CB -0.111 32.392 32.500 0.004 0.000 0.735 61 K HN 0.187 nan 8.250 nan 0.000 0.451 62 L N 0.413 121.635 121.223 -0.001 0.000 2.056 62 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 62 L C 2.742 179.611 176.870 -0.001 0.000 1.078 62 L CA 1.090 55.929 54.840 -0.002 0.000 0.749 62 L CB -0.331 41.723 42.059 -0.009 0.000 0.901 62 L HN 0.133 nan 8.230 nan 0.000 0.433 63 R N 0.116 120.615 120.500 -0.003 0.000 2.096 63 R HA -0.195 4.144 4.340 -0.000 0.000 0.235 63 R C 2.078 178.378 176.300 -0.001 0.000 1.127 63 R CA 1.404 57.502 56.100 -0.002 0.000 0.968 63 R CB -0.071 30.227 30.300 -0.003 0.000 0.861 63 R HN 0.412 nan 8.270 nan 0.000 0.440 64 E N 0.259 120.459 120.200 -0.001 0.000 2.358 64 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 64 E C -0.122 176.479 176.600 0.001 0.000 1.010 64 E CA 0.278 56.678 56.400 -0.000 0.000 0.856 64 E CB 0.339 30.038 29.700 -0.001 0.000 0.795 64 E HN 0.213 nan 8.360 nan 0.000 0.504 65 Q N -1.328 118.474 119.800 0.002 0.000 2.503 65 Q HA -0.183 4.157 4.340 -0.000 0.000 0.267 65 Q C 0.907 176.910 176.000 0.005 0.000 1.030 65 Q CA 0.401 56.207 55.803 0.004 0.000 1.041 65 Q CB -1.953 26.788 28.738 0.004 0.000 1.406 65 Q HN 0.226 nan 8.270 nan 0.000 0.524 66 V N -0.767 119.150 119.914 0.004 0.000 2.427 66 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 66 V C 1.083 177.183 176.094 0.010 0.000 1.051 66 V CA 1.842 64.145 62.300 0.004 0.000 1.048 66 V CB 0.190 32.015 31.823 0.002 0.000 0.666 66 V HN 0.379 nan 8.190 nan 0.000 0.456 67 V N -2.833 117.089 119.914 0.014 0.000 2.925 67 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 67 V C -0.700 175.407 176.094 0.021 0.000 1.104 67 V CA -1.564 60.750 62.300 0.023 0.000 0.954 67 V CB 1.911 33.754 31.823 0.033 0.000 1.022 67 V HN 0.083 nan 8.190 nan 0.000 0.427 68 K N 0.966 121.382 120.400 0.026 0.000 2.118 68 K HA 0.429 4.748 4.320 -0.000 0.000 0.264 68 K C 0.956 177.577 176.600 0.034 0.000 1.000 68 K CA -0.661 55.643 56.287 0.028 0.000 0.929 68 K CB 1.291 33.809 32.500 0.031 0.000 1.021 68 K HN 0.757 nan 8.250 nan 0.000 0.463 69 R N 2.449 122.967 120.500 0.030 0.000 2.105 69 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 69 R C 1.538 177.879 176.300 0.068 0.000 1.135 69 R CA 2.309 58.424 56.100 0.025 0.000 0.967 69 R CB -0.216 30.093 30.300 0.016 0.000 0.861 69 R HN 0.828 nan 8.270 nan 0.000 0.442 70 E N -0.110 120.144 120.200 0.090 0.000 2.265 70 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 70 E C 1.215 177.874 176.600 0.098 0.000 0.996 70 E CA 1.478 57.942 56.400 0.107 0.000 0.832 70 E CB -0.190 29.554 29.700 0.073 0.000 0.756 70 E HN 0.579 nan 8.360 nan 0.000 0.491 71 E N 0.664 120.914 120.200 0.083 0.000 2.299 71 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 71 E C 0.529 177.203 176.600 0.124 0.000 0.998 71 E CA 0.013 56.468 56.400 0.091 0.000 0.851 71 E CB 0.187 29.928 29.700 0.068 0.000 0.795 71 E HN 0.263 nan 8.360 nan 0.000 0.492 72 L N 0.724 122.014 121.223 0.111 0.000 2.418 72 L HA 0.255 4.594 4.340 -0.000 0.000 0.265 72 L C -0.446 176.523 176.870 0.166 0.000 1.143 72 L CA -0.454 54.466 54.840 0.133 0.000 0.809 72 L CB 0.563 42.663 42.059 0.068 0.000 1.124 72 L HN -0.014 nan 8.230 nan 0.000 0.456 73 F N 3.713 123.704 119.950 0.069 0.000 2.610 73 F HA 0.456 4.983 4.527 -0.000 0.000 0.355 73 F C -0.660 175.175 175.800 0.058 0.000 1.140 73 F CA -0.666 57.349 58.000 0.024 0.000 1.037 73 F CB 0.680 39.642 39.000 -0.064 0.000 1.287 73 F HN 0.061 nan 8.300 nan 0.000 0.457 74 I N 6.728 127.226 120.570 -0.120 0.000 2.336 74 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 74 I C -0.426 175.678 176.117 -0.022 0.000 0.991 74 I CA -0.920 60.384 61.300 0.006 0.000 1.227 74 I CB 1.264 39.222 38.000 -0.070 0.000 1.366 74 I HN 0.138 nan 8.210 nan 0.000 0.466 75 V N 5.363 125.365 119.914 0.148 0.000 2.513 75 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 75 V C 0.173 176.339 176.094 0.120 0.000 1.035 75 V CA -0.317 62.075 62.300 0.152 0.000 0.889 75 V CB 1.888 33.878 31.823 0.278 0.000 0.988 75 V HN 0.900 nan 8.190 nan 0.000 0.440 76 S N 3.519 119.298 115.700 0.131 0.000 2.732 76 S HA 0.779 5.249 4.470 -0.000 0.000 0.293 76 S C -1.494 173.112 174.600 0.011 0.000 1.159 76 S CA -0.822 57.441 58.200 0.104 0.000 0.847 76 S CB 2.037 65.344 63.200 0.177 0.000 1.169 76 S HN 0.722 nan 8.310 nan 0.000 0.501 77 K N 1.117 121.433 120.400 -0.139 0.000 2.501 77 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 77 K C -1.663 174.758 176.600 -0.299 0.000 0.934 77 K CA -0.736 55.316 56.287 -0.393 0.000 0.797 77 K CB 2.023 34.243 32.500 -0.467 0.000 1.270 77 K HN 0.452 nan 8.250 nan 0.000 0.431 78 L N 3.357 124.269 121.223 -0.518 0.000 2.313 78 L HA 0.254 4.593 4.340 -0.000 0.000 0.282 78 L C -0.277 176.716 176.870 0.206 0.000 1.092 78 L CA -0.034 54.713 54.840 -0.155 0.000 0.831 78 L CB 0.284 42.177 42.059 -0.277 0.000 1.159 78 L HN 0.654 nan 8.230 nan 0.000 0.442 79 W N 5.750 127.178 121.300 0.214 0.000 2.129 79 W HA 0.118 4.778 4.660 -0.001 0.000 0.349 79 W C 0.682 177.283 176.519 0.136 0.000 1.279 79 W CA -0.983 56.467 57.345 0.175 0.000 1.306 79 W CB 1.341 30.915 29.460 0.190 0.000 1.140 79 W HN 0.650 nan 8.180 nan 0.000 0.613 80 C N 1.109 119.442 119.300 -1.611 0.000 2.437 80 C HA -0.156 4.303 4.460 -0.000 0.000 0.283 80 C C 2.387 176.758 174.990 -1.032 0.000 1.424 80 C CA 1.537 59.580 59.018 -1.625 0.000 1.782 80 C CB -1.868 24.192 27.740 -2.800 0.000 1.833 80 C HN 0.714 nan 8.230 nan 0.000 0.532 81 T N -3.337 110.817 114.554 -0.667 0.000 3.148 81 T HA 0.038 4.388 4.350 -0.000 0.000 0.253 81 T C 0.409 174.801 174.700 -0.513 0.000 1.134 81 T CA 0.627 62.473 62.100 -0.424 0.000 1.051 81 T CB -0.528 68.182 68.868 -0.262 0.000 0.959 81 T HN 0.613 nan 8.240 nan 0.000 0.525 82 Y N -0.422 119.918 120.300 0.066 0.000 2.698 82 Y HA 0.419 4.969 4.550 -0.000 0.000 0.261 82 Y C 1.246 177.245 175.900 0.165 0.000 1.104 82 Y CA -1.179 56.996 58.100 0.125 0.000 1.145 82 Y CB -0.220 38.323 38.460 0.139 0.000 1.191 82 Y HN 0.216 nan 8.280 nan 0.000 0.564 83 H N -0.084 118.999 119.070 0.021 0.000 2.495 83 H HA 0.033 4.589 4.556 -0.000 0.000 0.287 83 H C 0.448 175.803 175.328 0.045 0.000 1.033 83 H CA 0.309 56.365 56.048 0.014 0.000 1.307 83 H CB 0.070 29.803 29.762 -0.047 0.000 1.401 83 H HN 0.259 nan 8.280 nan 0.000 0.555 84 E N 0.684 120.986 120.200 0.169 0.000 2.465 84 E HA -0.048 4.302 4.350 -0.000 0.000 0.260 84 E C 1.205 177.861 176.600 0.094 0.000 0.980 84 E CA 0.159 56.626 56.400 0.112 0.000 0.927 84 E CB 0.621 30.376 29.700 0.093 0.000 0.934 84 E HN 0.204 nan 8.360 nan 0.000 0.459 85 K N 1.776 122.217 120.400 0.068 0.000 2.127 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 85 K C 1.713 178.341 176.600 0.047 0.000 1.047 85 K CA 1.633 57.949 56.287 0.048 0.000 0.927 85 K CB -0.130 32.393 32.500 0.038 0.000 0.716 85 K HN 0.670 nan 8.250 nan 0.000 0.450 86 G N -0.507 108.326 108.800 0.055 0.000 2.813 86 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 86 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 86 G C 1.134 176.075 174.900 0.068 0.000 1.150 86 G CA 0.081 45.211 45.100 0.051 0.000 0.785 86 G HN 0.129 nan 8.290 nan 0.000 0.535 87 L N -0.116 121.169 121.223 0.102 0.000 2.515 87 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 87 L C 2.592 179.538 176.870 0.128 0.000 1.079 87 L CA -0.091 54.840 54.840 0.152 0.000 0.857 87 L CB 0.126 42.338 42.059 0.255 0.000 1.050 87 L HN 0.001 nan 8.230 nan 0.000 0.476 88 V N 0.790 120.764 119.914 0.101 0.000 2.287 88 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 88 V C 2.592 178.700 176.094 0.023 0.000 1.053 88 V CA 2.136 64.485 62.300 0.082 0.000 1.027 88 V CB -0.484 31.372 31.823 0.055 0.000 0.646 88 V HN 0.442 nan 8.190 nan 0.000 0.447 89 K N 0.078 120.473 120.400 -0.009 0.000 2.057 89 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 89 K C 2.171 178.724 176.600 -0.079 0.000 1.049 89 K CA 1.647 57.901 56.287 -0.055 0.000 0.931 89 K CB -0.625 31.849 32.500 -0.044 0.000 0.714 89 K HN 0.500 nan 8.250 nan 0.000 0.440 90 G N 0.323 109.091 108.800 -0.053 0.000 2.422 90 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 90 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 90 G C 1.549 176.350 174.900 -0.164 0.000 1.146 90 G CA 0.916 45.971 45.100 -0.076 0.000 0.769 90 G HN 0.442 nan 8.290 nan 0.000 0.547 91 A N -0.138 122.547 122.820 -0.226 0.000 1.902 91 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 91 A C 2.589 180.028 177.584 -0.242 0.000 1.181 91 A CA 1.807 53.592 52.037 -0.421 0.000 0.623 91 A CB -1.205 17.492 19.000 -0.505 0.000 0.818 91 A HN 0.502 nan 8.150 nan 0.000 0.443 92 C N -0.635 118.555 119.300 -0.184 0.000 2.432 92 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 92 C C 2.785 177.599 174.990 -0.293 0.000 1.249 92 C CA 1.612 60.398 59.018 -0.387 0.000 1.725 92 C CB -1.444 25.968 27.740 -0.546 0.000 2.028 92 C HN 0.688 nan 8.230 nan 0.000 0.477 93 Q N 0.195 119.870 119.800 -0.208 0.000 2.084 93 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 93 Q C 2.221 178.143 176.000 -0.131 0.000 0.978 93 Q CA 1.950 57.661 55.803 -0.153 0.000 0.844 93 Q CB -0.196 28.476 28.738 -0.111 0.000 0.898 93 Q HN 0.558 nan 8.270 nan 0.000 0.426 94 K N 0.338 120.650 120.400 -0.147 0.000 2.097 94 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 94 K C 1.878 178.428 176.600 -0.085 0.000 1.050 94 K CA 1.791 58.008 56.287 -0.117 0.000 0.938 94 K CB -0.608 31.787 32.500 -0.175 0.000 0.718 94 K HN 0.016 nan 8.250 nan 0.000 0.442 95 T N 1.373 115.861 114.554 -0.110 0.000 2.746 95 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 95 T C 1.665 176.325 174.700 -0.066 0.000 1.039 95 T CA 1.465 63.537 62.100 -0.046 0.000 1.142 95 T CB -0.198 68.657 68.868 -0.021 0.000 0.866 95 T HN 0.139 nan 8.240 nan 0.000 0.444 96 L N 0.687 121.839 121.223 -0.118 0.000 2.042 96 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 96 L C 2.849 179.672 176.870 -0.077 0.000 1.076 96 L CA 1.038 55.808 54.840 -0.117 0.000 0.749 96 L CB -0.561 41.414 42.059 -0.139 0.000 0.893 96 L HN 0.250 nan 8.230 nan 0.000 0.432 97 S N -0.348 115.315 115.700 -0.061 0.000 2.348 97 S HA -0.196 4.274 4.470 -0.000 0.000 0.221 97 S C 1.554 176.144 174.600 -0.017 0.000 1.033 97 S CA 1.487 59.666 58.200 -0.036 0.000 1.010 97 S CB -0.289 62.895 63.200 -0.027 0.000 0.891 97 S HN 0.439 nan 8.310 nan 0.000 0.442 98 D N 1.438 121.838 120.400 -0.000 0.000 2.097 98 D HA -0.033 4.607 4.640 -0.000 0.000 0.195 98 D C 1.811 178.117 176.300 0.011 0.000 0.989 98 D CA 0.867 54.881 54.000 0.023 0.000 0.827 98 D CB -0.376 40.460 40.800 0.060 0.000 0.966 98 D HN 0.294 nan 8.370 nan 0.000 0.456 99 L N -0.100 121.119 121.223 -0.006 0.000 2.376 99 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 99 L C 0.392 177.239 176.870 -0.038 0.000 1.133 99 L CA 0.381 55.210 54.840 -0.018 0.000 0.816 99 L CB -0.273 41.765 42.059 -0.035 0.000 0.933 99 L HN 0.031 nan 8.230 nan 0.000 0.449 100 K N 0.635 121.010 120.400 -0.042 0.000 3.162 100 K HA -0.156 4.163 4.320 -0.000 0.000 0.268 100 K C -0.782 175.774 176.600 -0.073 0.000 1.062 100 K CA 0.322 56.581 56.287 -0.047 0.000 0.769 100 K CB -1.667 30.815 32.500 -0.030 0.000 1.274 100 K HN 0.250 nan 8.250 nan 0.000 0.478 101 L N -0.440 120.721 121.223 -0.103 0.000 2.327 101 L HA 0.369 4.709 4.340 -0.000 0.000 0.258 101 L C 0.856 177.640 176.870 -0.145 0.000 1.024 101 L CA -0.819 53.924 54.840 -0.161 0.000 0.825 101 L CB 1.569 43.484 42.059 -0.240 0.000 1.386 101 L HN 0.169 nan 8.230 nan 0.000 0.417 102 D N -1.555 118.755 120.400 -0.150 0.000 2.398 102 D HA 0.093 4.733 4.640 -0.000 0.000 0.210 102 D C -0.482 175.822 176.300 0.007 0.000 1.094 102 D CA 0.201 54.166 54.000 -0.058 0.000 0.839 102 D CB 0.221 41.024 40.800 0.006 0.000 0.963 102 D HN 0.370 nan 8.370 nan 0.000 0.506 103 Y N -1.524 118.708 120.300 -0.113 0.000 2.581 103 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 103 Y C -1.795 174.009 175.900 -0.160 0.000 1.108 103 Y CA -1.659 56.355 58.100 -0.145 0.000 1.033 103 Y CB 0.913 39.290 38.460 -0.138 0.000 1.318 103 Y HN -0.229 nan 8.280 nan 0.000 0.459 104 L N 3.187 124.355 121.223 -0.090 0.000 2.334 104 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 104 L C 0.444 177.291 176.870 -0.037 0.000 1.036 104 L CA -0.599 54.152 54.840 -0.150 0.000 0.807 104 L CB 1.379 43.344 42.059 -0.156 0.000 1.231 104 L HN 0.839 nan 8.230 nan 0.000 0.438 105 D N 1.370 121.640 120.400 -0.216 0.000 2.149 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 105 D C -0.031 176.057 176.300 -0.353 0.000 0.972 105 D CA 1.450 55.197 54.000 -0.420 0.000 0.835 105 D CB 0.595 40.692 40.800 -1.171 0.000 0.966 105 D HN 0.088 nan 8.370 nan 0.000 0.476 106 L N -0.064 121.026 121.223 -0.223 0.000 2.505 106 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 106 L C -1.998 174.936 176.870 0.106 0.000 0.954 106 L CA -0.882 53.954 54.840 -0.006 0.000 0.852 106 L CB 2.129 44.272 42.059 0.140 0.000 1.282 106 L HN -0.222 nan 8.230 nan 0.000 0.403 107 Y N 5.216 125.475 120.300 -0.068 0.000 2.331 107 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 107 Y C -1.336 174.532 175.900 -0.053 0.000 0.960 107 Y CA -0.947 57.110 58.100 -0.072 0.000 1.130 107 Y CB 1.396 39.794 38.460 -0.103 0.000 1.164 107 Y HN 0.568 nan 8.280 nan 0.000 0.458 108 L N 6.532 127.598 121.223 -0.261 0.000 2.331 108 L HA 0.525 4.864 4.340 -0.000 0.000 0.275 108 L C -0.326 176.339 176.870 -0.341 0.000 1.022 108 L CA -1.045 53.659 54.840 -0.227 0.000 0.812 108 L CB 1.896 43.858 42.059 -0.162 0.000 1.257 108 L HN 0.516 nan 8.230 nan 0.000 0.435 109 I N 2.638 123.100 120.570 -0.180 0.000 2.505 109 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 109 I C 1.403 177.535 176.117 0.025 0.000 1.104 109 I CA -0.092 61.158 61.300 -0.084 0.000 1.387 109 I CB 0.467 38.495 38.000 0.046 0.000 1.404 109 I HN 0.667 nan 8.210 nan 0.000 0.528 110 H N 6.467 125.490 119.070 -0.079 0.000 2.321 110 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 110 H C -0.447 174.673 175.328 -0.347 0.000 1.087 110 H CA 1.669 57.640 56.048 -0.128 0.000 1.319 110 H CB 0.252 30.066 29.762 0.087 0.000 1.379 110 H HN 0.520 nan 8.280 nan 0.000 0.501 111 W N -0.609 120.733 121.300 0.069 0.000 3.033 111 W HA 0.288 4.948 4.660 -0.000 0.000 0.336 111 W C -1.471 174.998 176.519 -0.082 0.000 1.173 111 W CA -2.040 55.254 57.345 -0.084 0.000 1.185 111 W CB 1.143 30.371 29.460 -0.386 0.000 1.425 111 W HN -0.113 nan 8.180 nan 0.000 0.536 112 P HA -0.069 nan 4.420 nan 0.000 0.230 112 P C 0.497 177.674 177.300 -0.204 0.000 1.158 112 P CA 1.059 63.904 63.100 -0.425 0.000 0.769 112 P CB -0.087 30.965 31.700 -1.080 0.000 0.807 113 T N -1.793 112.538 114.554 -0.372 0.000 2.743 113 T HA 0.566 4.915 4.350 -0.000 0.000 0.293 113 T C 0.632 174.730 174.700 -1.003 0.000 0.945 113 T CA -0.752 60.881 62.100 -0.778 0.000 1.030 113 T CB 1.331 69.575 68.868 -1.040 0.000 0.912 113 T HN 0.005 nan 8.240 nan 0.000 0.483 114 G N 2.883 111.314 108.800 -0.615 0.000 2.338 114 G HA2 0.568 4.528 3.960 -0.000 0.000 0.298 114 G HA3 0.568 4.528 3.960 -0.000 0.000 0.298 114 G C -0.898 173.901 174.900 -0.169 0.000 1.140 114 G CA -0.625 44.032 45.100 -0.739 0.000 0.860 114 G HN 0.577 nan 8.290 nan 0.000 0.470 115 F N 0.054 119.768 119.950 -0.394 0.000 2.557 115 F HA 0.518 5.045 4.527 -0.000 0.000 0.336 115 F C 0.775 176.477 175.800 -0.163 0.000 1.058 115 F CA -2.088 55.775 58.000 -0.228 0.000 0.988 115 F CB 1.491 40.319 39.000 -0.286 0.000 1.275 115 F HN 0.319 nan 8.300 nan 0.000 0.488 116 K N 3.638 124.105 120.400 0.112 0.000 2.491 116 K HA 0.064 4.383 4.320 -0.000 0.000 0.279 116 K C -2.412 174.199 176.600 0.018 0.000 1.026 116 K CA -1.113 55.199 56.287 0.041 0.000 1.070 116 K CB 0.076 32.591 32.500 0.026 0.000 0.887 116 K HN 0.184 nan 8.250 nan 0.000 0.481 117 P HA 0.132 nan 4.420 nan 0.000 0.269 117 P C -0.174 177.122 177.300 -0.007 0.000 1.209 117 P CA -0.076 62.993 63.100 -0.051 0.000 0.776 117 P CB 1.231 32.914 31.700 -0.028 0.000 0.876 118 G N 1.687 110.484 108.800 -0.006 0.000 2.323 118 G HA2 0.134 4.094 3.960 -0.000 0.000 0.291 118 G HA3 0.134 4.094 3.960 -0.000 0.000 0.291 118 G C -0.053 174.886 174.900 0.066 0.000 1.278 118 G CA -0.603 44.519 45.100 0.038 0.000 0.860 118 G HN 0.232 nan 8.290 nan 0.000 0.504 119 K N 0.151 120.584 120.400 0.055 0.000 2.186 119 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 119 K C 0.672 177.247 176.600 -0.043 0.000 1.052 119 K CA 0.525 56.833 56.287 0.035 0.000 0.965 119 K CB 0.157 32.661 32.500 0.007 0.000 0.746 119 K HN 0.322 nan 8.250 nan 0.000 0.457 120 E N 0.642 120.843 120.200 0.002 0.000 2.376 120 E HA -0.043 4.307 4.350 -0.000 0.000 0.266 120 E C 0.389 177.116 176.600 0.211 0.000 1.009 120 E CA 0.151 56.566 56.400 0.025 0.000 0.902 120 E CB 0.336 30.082 29.700 0.077 0.000 0.972 120 E HN 0.042 nan 8.360 nan 0.000 0.439 121 F N 1.023 121.108 119.950 0.224 0.000 2.293 121 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 121 F C 1.017 177.053 175.800 0.393 0.000 1.089 121 F CA 0.468 58.658 58.000 0.316 0.000 1.377 121 F CB -0.063 38.957 39.000 0.034 0.000 1.051 121 F HN 0.283 nan 8.300 nan 0.000 0.511 122 F N 2.050 122.255 119.950 0.425 0.000 2.451 122 F HA 0.351 4.877 4.527 -0.001 0.000 0.367 122 F C -2.255 173.551 175.800 0.010 0.000 1.100 122 F CA -2.958 55.140 58.000 0.163 0.000 1.171 122 F CB 0.312 39.365 39.000 0.088 0.000 1.405 122 F HN -0.268 nan 8.300 nan 0.000 0.482 123 P HA 0.158 nan 4.420 nan 0.000 0.271 123 P C -0.684 176.606 177.300 -0.018 0.000 1.226 123 P CA 0.204 63.326 63.100 0.038 0.000 0.765 123 P CB 1.251 32.967 31.700 0.027 0.000 0.835 124 L N 3.073 124.297 121.223 0.000 0.000 2.331 124 L HA 0.368 4.707 4.340 -0.000 0.000 0.275 124 L C 1.056 177.913 176.870 -0.022 0.000 1.022 124 L CA -0.992 53.836 54.840 -0.021 0.000 0.812 124 L CB 1.300 43.352 42.059 -0.011 0.000 1.257 124 L HN 0.354 nan 8.230 nan 0.000 0.435 125 D N -0.124 120.257 120.400 -0.031 0.000 2.425 125 D HA 0.045 4.684 4.640 -0.000 0.000 0.274 125 D C 0.689 176.977 176.300 -0.020 0.000 1.242 125 D CA -0.424 53.561 54.000 -0.025 0.000 1.060 125 D CB 0.392 41.174 40.800 -0.030 0.000 1.112 125 D HN 0.610 nan 8.370 nan 0.000 0.561 126 E N -1.047 119.142 120.200 -0.018 0.000 2.274 126 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 126 E C 1.207 177.796 176.600 -0.019 0.000 0.996 126 E CA 0.771 57.161 56.400 -0.016 0.000 0.840 126 E CB -0.340 29.352 29.700 -0.013 0.000 0.772 126 E HN 0.209 nan 8.360 nan 0.000 0.491 127 S N -0.042 115.644 115.700 -0.023 0.000 2.631 127 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 127 S C 1.387 175.969 174.600 -0.031 0.000 0.958 127 S CA 0.244 58.428 58.200 -0.026 0.000 0.920 127 S CB 0.205 63.387 63.200 -0.029 0.000 0.776 127 S HN 0.622 nan 8.310 nan 0.000 0.517 128 G N 1.999 110.780 108.800 -0.031 0.000 2.143 128 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 128 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 128 G C -0.179 174.693 174.900 -0.048 0.000 0.991 128 G CA -0.232 44.847 45.100 -0.035 0.000 0.689 128 G HN 0.453 nan 8.290 nan 0.000 0.522 129 N N -0.803 117.865 118.700 -0.053 0.000 2.477 129 N HA 0.578 5.318 4.740 -0.000 0.000 0.284 129 N C 0.270 175.730 175.510 -0.084 0.000 1.182 129 N CA -0.513 52.496 53.050 -0.069 0.000 0.949 129 N CB 1.657 40.105 38.487 -0.065 0.000 1.204 129 N HN 0.042 nan 8.380 nan 0.000 0.526 130 V N 1.335 121.177 119.914 -0.119 0.000 2.488 130 V HA 0.135 4.255 4.120 -0.000 0.000 0.277 130 V C 0.121 176.108 176.094 -0.178 0.000 1.046 130 V CA -0.581 61.599 62.300 -0.201 0.000 0.986 130 V CB 1.125 32.737 31.823 -0.351 0.000 0.989 130 V HN 0.277 nan 8.190 nan 0.000 0.475 131 V N 9.067 128.885 119.914 -0.160 0.000 2.389 131 V HA 0.251 4.371 4.120 -0.000 0.000 0.264 131 V C -1.677 174.386 176.094 -0.053 0.000 1.049 131 V CA -1.309 60.938 62.300 -0.088 0.000 0.932 131 V CB 1.039 32.832 31.823 -0.051 0.000 1.011 131 V HN 0.771 nan 8.190 nan 0.000 0.475 132 P HA 0.223 nan 4.420 nan 0.000 0.276 132 P C -0.272 177.057 177.300 0.048 0.000 1.252 132 P CA -0.265 62.884 63.100 0.082 0.000 0.802 132 P CB 1.292 32.902 31.700 -0.150 0.000 1.035 133 S N -0.327 115.426 115.700 0.089 0.000 2.646 133 S HA 0.226 4.696 4.470 -0.000 0.000 0.276 133 S C 0.735 175.343 174.600 0.014 0.000 1.222 133 S CA -0.482 57.741 58.200 0.038 0.000 1.014 133 S CB 0.067 63.286 63.200 0.032 0.000 0.991 133 S HN 0.505 nan 8.310 nan 0.000 0.533 134 D N 0.517 120.922 120.400 0.007 0.000 2.340 134 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 134 D C 0.890 177.206 176.300 0.026 0.000 1.039 134 D CA 0.018 54.018 54.000 -0.001 0.000 0.866 134 D CB -0.845 39.951 40.800 -0.007 0.000 0.913 134 D HN 0.482 nan 8.370 nan 0.000 0.523 135 T N -0.463 114.122 114.554 0.052 0.000 2.937 135 T HA 0.068 4.418 4.350 -0.000 0.000 0.316 135 T C 0.442 175.201 174.700 0.097 0.000 1.079 135 T CA -0.700 61.448 62.100 0.081 0.000 1.131 135 T CB 0.649 69.586 68.868 0.116 0.000 1.000 135 T HN 0.385 nan 8.240 nan 0.000 0.549 136 N N 2.451 121.206 118.700 0.091 0.000 2.525 136 N HA 0.300 5.040 4.740 -0.000 0.000 0.288 136 N C 0.962 176.540 175.510 0.114 0.000 1.242 136 N CA -1.084 52.020 53.050 0.090 0.000 0.905 136 N CB 1.493 40.014 38.487 0.057 0.000 1.258 136 N HN 0.528 nan 8.380 nan 0.000 0.551 137 I N 0.223 120.854 120.570 0.102 0.000 2.286 137 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 137 I C 2.188 178.413 176.117 0.180 0.000 1.115 137 I CA 1.058 62.443 61.300 0.141 0.000 1.392 137 I CB -0.137 37.929 38.000 0.110 0.000 1.065 137 I HN 0.453 nan 8.210 nan 0.000 0.418 138 L N -0.079 121.228 121.223 0.139 0.000 2.109 138 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 138 L C 2.075 179.054 176.870 0.181 0.000 1.086 138 L CA 1.056 55.996 54.840 0.166 0.000 0.760 138 L CB -0.654 41.466 42.059 0.102 0.000 0.910 138 L HN 0.247 nan 8.230 nan 0.000 0.437 139 D N -0.432 120.043 120.400 0.124 0.000 2.117 139 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 139 D C 2.133 178.487 176.300 0.091 0.000 0.987 139 D CA 1.546 55.604 54.000 0.097 0.000 0.829 139 D CB -0.164 40.681 40.800 0.075 0.000 0.961 139 D HN 0.228 nan 8.370 nan 0.000 0.460 140 T N 0.173 114.784 114.554 0.096 0.000 2.821 140 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 140 T C 1.629 176.368 174.700 0.065 0.000 1.046 140 T CA 0.510 62.629 62.100 0.032 0.000 1.139 140 T CB -0.184 68.628 68.868 -0.093 0.000 0.871 140 T HN 0.360 nan 8.240 nan 0.000 0.454 141 W N 1.855 123.147 121.300 -0.012 0.000 2.358 141 W HA -0.122 4.538 4.660 -0.001 0.000 0.303 141 W C 2.546 179.078 176.519 0.021 0.000 1.208 141 W CA 1.108 58.453 57.345 0.000 0.000 1.274 141 W CB -0.355 29.114 29.460 0.015 0.000 1.138 141 W HN 0.293 nan 8.180 nan 0.000 0.515 142 A N 0.954 123.809 122.820 0.058 0.000 1.908 142 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 142 A C 2.120 179.654 177.584 -0.083 0.000 1.181 142 A CA 2.774 54.803 52.037 -0.013 0.000 0.627 142 A CB -1.341 17.689 19.000 0.049 0.000 0.818 142 A HN 0.310 nan 8.150 nan 0.000 0.445 143 A N -0.861 121.922 122.820 -0.062 0.000 1.902 143 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 143 A C 2.200 179.708 177.584 -0.127 0.000 1.181 143 A CA 1.958 53.956 52.037 -0.065 0.000 0.623 143 A CB -0.484 18.502 19.000 -0.023 0.000 0.818 143 A HN 0.463 nan 8.150 nan 0.000 0.443 144 M N -0.543 118.918 119.600 -0.233 0.000 2.175 144 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 144 M C 1.886 177.966 176.300 -0.367 0.000 1.063 144 M CA 1.391 56.498 55.300 -0.322 0.000 1.119 144 M CB -1.360 30.910 32.600 -0.549 0.000 1.377 144 M HN 0.533 nan 8.290 nan 0.000 0.415 145 E N 0.686 120.636 120.200 -0.417 0.000 2.118 145 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 145 E C 1.753 178.341 176.600 -0.019 0.000 0.992 145 E CA 1.545 57.857 56.400 -0.147 0.000 0.804 145 E CB -0.170 29.498 29.700 -0.054 0.000 0.741 145 E HN 0.681 nan 8.360 nan 0.000 0.458 146 E N 0.520 120.685 120.200 -0.059 0.000 2.427 146 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 146 E C 1.778 178.338 176.600 -0.066 0.000 1.028 146 E CA 0.230 56.612 56.400 -0.029 0.000 0.864 146 E CB 0.042 29.726 29.700 -0.026 0.000 0.813 146 E HN 0.103 nan 8.360 nan 0.000 0.514 147 L N 1.153 122.311 121.223 -0.109 0.000 2.083 147 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 147 L C 2.337 179.113 176.870 -0.158 0.000 1.083 147 L CA 0.988 55.748 54.840 -0.134 0.000 0.752 147 L CB -0.529 41.438 42.059 -0.152 0.000 0.899 147 L HN 0.105 nan 8.230 nan 0.000 0.433 148 V N -0.694 119.097 119.914 -0.204 0.000 2.379 148 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 148 V C 2.026 178.010 176.094 -0.185 0.000 1.044 148 V CA 1.577 63.698 62.300 -0.298 0.000 1.036 148 V CB -0.525 30.892 31.823 -0.678 0.000 0.664 148 V HN 0.364 nan 8.190 nan 0.000 0.453 149 D N -0.301 120.058 120.400 -0.067 0.000 2.264 149 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 149 D C 2.054 178.333 176.300 -0.035 0.000 0.966 149 D CA 0.914 54.914 54.000 0.001 0.000 0.864 149 D CB 0.042 40.878 40.800 0.060 0.000 0.933 149 D HN 0.498 nan 8.370 nan 0.000 0.499 150 E N -0.904 119.260 120.200 -0.060 0.000 2.447 150 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 150 E C 1.202 177.759 176.600 -0.072 0.000 1.028 150 E CA 0.453 56.817 56.400 -0.060 0.000 0.876 150 E CB 0.424 30.087 29.700 -0.063 0.000 0.885 150 E HN 0.226 nan 8.360 nan 0.000 0.500 151 G N 0.339 109.081 108.800 -0.096 0.000 2.157 151 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.248 151 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.248 151 G C 0.827 175.673 174.900 -0.090 0.000 0.979 151 G CA 0.437 45.473 45.100 -0.106 0.000 0.650 151 G HN 0.273 nan 8.290 nan 0.000 0.529 152 L N -0.348 120.814 121.223 -0.102 0.000 2.156 152 L HA 0.261 4.600 4.340 -0.000 0.000 0.208 152 L C 1.464 178.270 176.870 -0.106 0.000 1.095 152 L CA 1.551 56.326 54.840 -0.107 0.000 0.770 152 L CB -0.211 41.753 42.059 -0.158 0.000 0.914 152 L HN 0.570 nan 8.230 nan 0.000 0.439 153 V N -5.168 114.667 119.914 -0.131 0.000 2.971 153 V HA 0.322 4.442 4.120 -0.000 0.000 0.309 153 V C 0.271 176.277 176.094 -0.146 0.000 1.130 153 V CA -1.007 61.223 62.300 -0.117 0.000 0.964 153 V CB 2.231 33.964 31.823 -0.150 0.000 1.029 153 V HN -0.009 nan 8.190 nan 0.000 0.427 154 K N 1.667 121.991 120.400 -0.126 0.000 2.211 154 K HA 0.599 4.919 4.320 -0.000 0.000 0.201 154 K C 0.613 177.114 176.600 -0.166 0.000 1.052 154 K CA 1.289 57.472 56.287 -0.173 0.000 0.973 154 K CB 0.681 33.081 32.500 -0.166 0.000 0.766 154 K HN 1.030 nan 8.250 nan 0.000 0.466 155 A N 1.182 123.931 122.820 -0.118 0.000 2.556 155 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 155 A C -1.124 176.432 177.584 -0.046 0.000 1.091 155 A CA -0.913 51.077 52.037 -0.079 0.000 0.704 155 A CB 1.120 20.131 19.000 0.019 0.000 1.300 155 A HN 0.220 nan 8.150 nan 0.000 0.406 156 I N -1.140 119.415 120.570 -0.024 0.000 2.689 156 I HA 0.970 5.140 4.170 -0.000 0.000 0.299 156 I C 0.205 176.433 176.117 0.184 0.000 1.059 156 I CA -0.736 60.564 61.300 0.000 0.000 1.055 156 I CB 2.231 40.077 38.000 -0.256 0.000 1.243 156 I HN 0.880 nan 8.210 nan 0.000 0.425 157 G N 4.142 113.046 108.800 0.174 0.000 2.815 157 G HA2 0.773 4.733 3.960 -0.000 0.000 0.305 157 G HA3 0.773 4.733 3.960 -0.000 0.000 0.305 157 G C -1.143 173.781 174.900 0.040 0.000 1.277 157 G CA -0.844 44.355 45.100 0.165 0.000 0.795 157 G HN 0.944 nan 8.290 nan 0.000 0.528 158 I N -2.868 117.590 120.570 -0.186 0.000 3.174 158 I HA 0.881 5.050 4.170 -0.000 0.000 0.313 158 I C -0.986 174.974 176.117 -0.261 0.000 1.155 158 I CA -1.088 59.924 61.300 -0.479 0.000 0.977 158 I CB 2.154 39.361 38.000 -1.321 0.000 1.248 158 I HN 0.615 nan 8.210 nan 0.000 0.453 159 S N 1.477 117.098 115.700 -0.131 0.000 2.546 159 S HA 0.444 4.914 4.470 -0.000 0.000 0.272 159 S C -0.514 174.140 174.600 0.090 0.000 1.140 159 S CA -0.453 57.739 58.200 -0.013 0.000 0.920 159 S CB 0.849 63.987 63.200 -0.102 0.000 1.083 159 S HN 0.954 nan 8.310 nan 0.000 0.476 160 N N 1.058 119.798 118.700 0.066 0.000 2.735 160 N HA -0.166 4.573 4.740 -0.000 0.000 0.248 160 N C -1.291 174.316 175.510 0.161 0.000 1.083 160 N CA 0.728 53.812 53.050 0.057 0.000 0.703 160 N CB -1.365 36.868 38.487 -0.424 0.000 1.005 160 N HN 0.360 nan 8.380 nan 0.000 0.550 161 F N 1.769 121.679 119.950 -0.066 0.000 2.404 161 F HA 0.266 4.792 4.527 -0.000 0.000 0.345 161 F C 1.455 177.231 175.800 -0.039 0.000 1.110 161 F CA -1.494 56.458 58.000 -0.079 0.000 1.130 161 F CB 0.506 39.456 39.000 -0.083 0.000 1.129 161 F HN 0.101 nan 8.300 nan 0.000 0.500 162 N N 2.816 121.527 118.700 0.019 0.000 2.379 162 N HA -0.003 4.736 4.740 -0.000 0.000 0.260 162 N C 1.189 176.640 175.510 -0.099 0.000 1.254 162 N CA -0.418 52.629 53.050 -0.004 0.000 0.958 162 N CB 0.441 38.884 38.487 -0.073 0.000 1.208 162 N HN 0.768 nan 8.380 nan 0.000 0.532 163 H N -0.021 118.840 119.070 -0.349 0.000 2.457 163 H HA -0.007 4.549 4.556 -0.000 0.000 0.294 163 H C 1.607 176.607 175.328 -0.548 0.000 1.064 163 H CA 0.841 56.498 56.048 -0.651 0.000 1.330 163 H CB -0.148 28.895 29.762 -1.199 0.000 1.395 163 H HN 0.532 nan 8.280 nan 0.000 0.541 164 L N 0.455 121.028 121.223 -1.084 0.000 2.109 164 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 164 L C 2.810 179.481 176.870 -0.332 0.000 1.086 164 L CA 1.021 55.426 54.840 -0.726 0.000 0.760 164 L CB -0.302 41.392 42.059 -0.610 0.000 0.910 164 L HN 0.289 nan 8.230 nan 0.000 0.437 165 Q N -0.638 119.016 119.800 -0.244 0.000 2.119 165 Q HA -0.147 4.192 4.340 -0.000 0.000 0.201 165 Q C 2.334 178.382 176.000 0.079 0.000 0.972 165 Q CA 1.218 56.970 55.803 -0.085 0.000 0.847 165 Q CB -0.065 28.569 28.738 -0.173 0.000 0.903 165 Q HN 0.337 nan 8.270 nan 0.000 0.433 166 V N 1.335 121.296 119.914 0.078 0.000 2.295 166 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 166 V C 2.196 178.308 176.094 0.030 0.000 1.049 166 V CA 1.667 64.007 62.300 0.066 0.000 1.024 166 V CB -0.520 31.431 31.823 0.213 0.000 0.648 166 V HN 0.325 nan 8.190 nan 0.000 0.447 167 E N -0.386 119.829 120.200 0.025 0.000 2.070 167 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 167 E C 2.145 178.728 176.600 -0.028 0.000 1.004 167 E CA 1.951 58.371 56.400 0.034 0.000 0.805 167 E CB -0.334 29.334 29.700 -0.053 0.000 0.744 167 E HN 0.584 nan 8.360 nan 0.000 0.451 168 M N 0.218 119.780 119.600 -0.062 0.000 2.082 168 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 168 M C 2.223 178.478 176.300 -0.075 0.000 1.069 168 M CA 1.581 56.846 55.300 -0.058 0.000 1.102 168 M CB -0.117 32.452 32.600 -0.052 0.000 1.336 168 M HN 0.042 nan 8.290 nan 0.000 0.404 169 I N 0.037 120.524 120.570 -0.138 0.000 2.252 169 I HA -0.313 3.856 4.170 -0.000 0.000 0.245 169 I C 2.151 178.137 176.117 -0.218 0.000 1.102 169 I CA 1.014 62.142 61.300 -0.287 0.000 1.385 169 I CB -0.341 37.268 38.000 -0.651 0.000 1.064 169 I HN 0.340 nan 8.210 nan 0.000 0.414 170 L N 0.500 121.632 121.223 -0.152 0.000 2.127 170 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 170 L C 1.399 178.243 176.870 -0.043 0.000 1.089 170 L CA 1.160 55.951 54.840 -0.083 0.000 0.757 170 L CB -0.614 41.425 42.059 -0.034 0.000 0.899 170 L HN 0.365 nan 8.230 nan 0.000 0.434 171 N N 0.022 118.701 118.700 -0.035 0.000 2.270 171 N HA 0.007 4.747 4.740 -0.000 0.000 0.198 171 N C 0.363 175.865 175.510 -0.013 0.000 1.117 171 N CA 0.146 53.186 53.050 -0.016 0.000 0.845 171 N CB 0.181 38.663 38.487 -0.009 0.000 0.980 171 N HN 0.268 nan 8.380 nan 0.000 0.486 172 K N 2.923 123.312 120.400 -0.018 0.000 2.447 172 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 172 K C -2.257 174.353 176.600 0.017 0.000 1.031 172 K CA -1.029 55.262 56.287 0.007 0.000 1.019 172 K CB 0.544 33.060 32.500 0.026 0.000 0.918 172 K HN -0.059 nan 8.250 nan 0.000 0.476 173 P HA 0.025 nan 4.420 nan 0.000 0.266 173 P C 0.190 177.501 177.300 0.018 0.000 1.215 173 P CA 0.524 63.632 63.100 0.014 0.000 0.763 173 P CB 0.557 32.265 31.700 0.013 0.000 0.806 174 G N 3.056 111.860 108.800 0.008 0.000 2.176 174 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 174 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 174 G C 0.064 174.968 174.900 0.005 0.000 1.024 174 G CA -0.434 44.666 45.100 0.000 0.000 0.755 174 G HN 0.602 nan 8.290 nan 0.000 0.507 175 L N -0.296 120.940 121.223 0.022 0.000 2.601 175 L HA 0.149 4.489 4.340 -0.000 0.000 0.277 175 L C 1.502 178.366 176.870 -0.010 0.000 1.219 175 L CA 1.385 56.258 54.840 0.055 0.000 0.915 175 L CB 0.762 42.848 42.059 0.045 0.000 1.160 175 L HN 0.437 nan 8.230 nan 0.000 0.494 176 K N 4.022 124.389 120.400 -0.054 0.000 2.240 176 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 176 K C -0.619 175.700 176.600 -0.469 0.000 1.053 176 K CA 0.400 56.490 56.287 -0.328 0.000 0.973 176 K CB 0.359 32.554 32.500 -0.507 0.000 0.924 176 K HN 0.463 nan 8.250 nan 0.000 0.477 177 Y N 1.765 122.167 120.300 0.170 0.000 2.326 177 Y HA 0.342 4.892 4.550 -0.000 0.000 0.331 177 Y C -0.533 175.585 175.900 0.364 0.000 0.962 177 Y CA -1.140 57.076 58.100 0.194 0.000 1.167 177 Y CB 1.456 39.980 38.460 0.106 0.000 1.148 177 Y HN -0.223 nan 8.280 nan 0.000 0.463 178 K N 4.460 125.068 120.400 0.346 0.000 2.355 178 K HA 0.200 4.520 4.320 -0.000 0.000 0.270 178 K C -2.472 174.316 176.600 0.314 0.000 1.003 178 K CA -1.586 54.833 56.287 0.220 0.000 0.957 178 K CB 0.223 32.779 32.500 0.094 0.000 0.939 178 K HN 0.316 nan 8.250 nan 0.000 0.482 179 P HA -0.115 nan 4.420 nan 0.000 0.261 179 P C -0.510 176.841 177.300 0.085 0.000 1.183 179 P CA 0.402 63.553 63.100 0.086 0.000 0.761 179 P CB 0.731 32.280 31.700 -0.252 0.000 0.785 180 A N 3.525 126.421 122.820 0.127 0.000 2.021 180 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 180 A C 0.627 178.238 177.584 0.044 0.000 1.163 180 A CA 1.159 53.245 52.037 0.081 0.000 0.676 180 A CB 0.150 19.210 19.000 0.099 0.000 0.818 180 A HN 0.425 nan 8.150 nan 0.000 0.453 181 V N 0.013 119.948 119.914 0.035 0.000 2.891 181 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 181 V C -1.120 174.962 176.094 -0.020 0.000 1.171 181 V CA -0.883 61.427 62.300 0.018 0.000 0.943 181 V CB 1.938 33.789 31.823 0.048 0.000 1.037 181 V HN 0.495 nan 8.190 nan 0.000 0.427 182 N N 3.155 121.844 118.700 -0.017 0.000 2.479 182 N HA 0.369 5.109 4.740 -0.000 0.000 0.261 182 N C -0.710 174.812 175.510 0.020 0.000 0.979 182 N CA -0.446 52.589 53.050 -0.026 0.000 0.930 182 N CB 1.422 39.908 38.487 -0.002 0.000 1.172 182 N HN 0.800 nan 8.380 nan 0.000 0.499 183 Q N 5.572 125.395 119.800 0.038 0.000 2.322 183 Q HA 0.375 4.714 4.340 -0.000 0.000 0.256 183 Q C -0.759 175.330 176.000 0.149 0.000 0.960 183 Q CA -0.501 55.367 55.803 0.109 0.000 0.934 183 Q CB 0.643 29.464 28.738 0.139 0.000 1.200 183 Q HN 0.668 nan 8.270 nan 0.000 0.435 184 I N -0.318 120.273 120.570 0.035 0.000 2.934 184 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 184 I C -0.595 175.041 176.117 -0.802 0.000 1.110 184 I CA -1.260 59.919 61.300 -0.201 0.000 1.019 184 I CB 2.010 39.952 38.000 -0.097 0.000 1.227 184 I HN 0.514 nan 8.210 nan 0.000 0.434 185 E N 2.334 121.785 120.200 -1.250 0.000 2.376 185 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 185 E C -1.546 174.765 176.600 -0.481 0.000 1.009 185 E CA -0.181 55.544 56.400 -1.124 0.000 0.902 185 E CB 1.028 30.349 29.700 -0.632 0.000 0.972 185 E HN 0.733 nan 8.360 nan 0.000 0.439 186 C N 6.716 125.838 119.300 -0.296 0.000 2.989 186 C HA 0.486 4.946 4.460 -0.000 0.000 0.397 186 C C -1.453 173.482 174.990 -0.093 0.000 1.022 186 C CA -0.352 58.513 59.018 -0.255 0.000 1.232 186 C CB 0.501 28.135 27.740 -0.177 0.000 1.638 186 C HN 0.985 nan 8.230 nan 0.000 0.534 187 H N 2.277 121.413 119.070 0.110 0.000 2.902 187 H HA 0.372 4.928 4.556 -0.000 0.000 0.297 187 H C -2.783 172.711 175.328 0.276 0.000 1.406 187 H CA -1.028 55.136 56.048 0.193 0.000 1.134 187 H CB 0.291 30.137 29.762 0.140 0.000 1.833 187 H HN 0.113 nan 8.280 nan 0.000 0.527 188 P HA -0.133 nan 4.420 nan 0.000 0.220 188 P C 0.701 178.266 177.300 0.441 0.000 1.144 188 P CA 1.520 64.791 63.100 0.286 0.000 0.800 188 P CB -0.081 31.650 31.700 0.051 0.000 0.772 189 Y N -2.050 118.559 120.300 0.516 0.000 2.500 189 Y HA 0.315 4.865 4.550 -0.000 0.000 0.270 189 Y C 1.121 177.199 175.900 0.298 0.000 1.134 189 Y CA -0.493 57.876 58.100 0.447 0.000 1.293 189 Y CB -0.242 38.575 38.460 0.596 0.000 1.063 189 Y HN -0.123 nan 8.280 nan 0.000 0.534 190 L N 0.499 121.809 121.223 0.145 0.000 2.489 190 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 190 L C 0.881 177.675 176.870 -0.126 0.000 1.215 190 L CA 0.057 54.855 54.840 -0.069 0.000 0.915 190 L CB 0.387 42.279 42.059 -0.279 0.000 1.146 190 L HN 0.056 nan 8.230 nan 0.000 0.494 191 T N -1.923 112.638 114.554 0.011 0.000 3.067 191 T HA 0.016 4.365 4.350 -0.000 0.000 0.261 191 T C 0.629 175.304 174.700 -0.042 0.000 1.110 191 T CA 0.368 62.484 62.100 0.026 0.000 1.113 191 T CB -0.167 68.767 68.868 0.110 0.000 0.917 191 T HN 0.557 nan 8.240 nan 0.000 0.499 192 Q N 0.616 120.387 119.800 -0.049 0.000 2.468 192 Q HA -0.220 4.120 4.340 -0.000 0.000 0.289 192 Q C 0.590 176.554 176.000 -0.061 0.000 1.299 192 Q CA 0.896 56.666 55.803 -0.054 0.000 0.838 192 Q CB -1.796 26.898 28.738 -0.074 0.000 1.195 192 Q HN 0.761 nan 8.270 nan 0.000 0.456 193 E N 0.498 120.656 120.200 -0.070 0.000 2.072 193 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 193 E C 1.545 178.060 176.600 -0.141 0.000 0.985 193 E CA 1.303 57.648 56.400 -0.091 0.000 0.801 193 E CB 0.060 29.712 29.700 -0.079 0.000 0.750 193 E HN 0.413 nan 8.360 nan 0.000 0.452 194 K N 0.605 120.860 120.400 -0.241 0.000 2.025 194 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 194 K C 2.139 178.568 176.600 -0.285 0.000 1.049 194 K CA 0.783 56.769 56.287 -0.502 0.000 0.933 194 K CB -0.181 31.678 32.500 -1.069 0.000 0.714 194 K HN -0.013 nan 8.250 nan 0.000 0.438 195 L N 1.356 122.568 121.223 -0.018 0.000 2.093 195 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 195 L C 1.829 178.811 176.870 0.186 0.000 1.085 195 L CA 1.510 56.509 54.840 0.266 0.000 0.755 195 L CB -0.193 42.018 42.059 0.254 0.000 0.904 195 L HN 0.183 nan 8.230 nan 0.000 0.435 196 I N -0.954 119.649 120.570 0.056 0.000 2.252 196 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 196 I C 2.529 178.657 176.117 0.018 0.000 1.102 196 I CA 1.250 62.563 61.300 0.021 0.000 1.385 196 I CB -0.423 37.551 38.000 -0.042 0.000 1.064 196 I HN 0.451 nan 8.210 nan 0.000 0.414 197 Q N 0.654 120.453 119.800 -0.002 0.000 2.124 197 Q HA -0.272 4.067 4.340 -0.000 0.000 0.202 197 Q C 2.277 178.297 176.000 0.034 0.000 0.977 197 Q CA 1.891 57.686 55.803 -0.014 0.000 0.850 197 Q CB -0.310 28.397 28.738 -0.052 0.000 0.901 197 Q HN 0.561 nan 8.270 nan 0.000 0.429 198 Y N 0.608 120.917 120.300 0.014 0.000 2.114 198 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 198 Y C 2.496 178.434 175.900 0.064 0.000 1.143 198 Y CA 2.070 60.224 58.100 0.089 0.000 1.135 198 Y CB -0.700 37.907 38.460 0.245 0.000 0.980 198 Y HN 0.242 nan 8.280 nan 0.000 0.499 199 C N 0.619 119.976 119.300 0.095 0.000 2.425 199 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 199 C C 2.585 177.512 174.990 -0.104 0.000 1.280 199 C CA 1.385 60.390 59.018 -0.021 0.000 1.744 199 C CB -1.176 26.616 27.740 0.087 0.000 1.989 199 C HN 0.638 nan 8.230 nan 0.000 0.491 200 Q N 0.880 120.639 119.800 -0.068 0.000 2.172 200 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 200 Q C 2.391 178.334 176.000 -0.095 0.000 0.964 200 Q CA 1.701 57.462 55.803 -0.071 0.000 0.855 200 Q CB -0.226 28.479 28.738 -0.054 0.000 0.918 200 Q HN 0.856 nan 8.270 nan 0.000 0.444 201 S N 0.454 116.079 115.700 -0.126 0.000 2.423 201 S HA -0.058 4.411 4.470 -0.000 0.000 0.231 201 S C 1.532 176.030 174.600 -0.170 0.000 1.014 201 S CA 0.705 58.824 58.200 -0.136 0.000 0.965 201 S CB 0.099 63.218 63.200 -0.134 0.000 0.785 201 S HN 0.099 nan 8.310 nan 0.000 0.495 202 K N 0.801 121.058 120.400 -0.238 0.000 2.374 202 K HA 0.308 4.628 4.320 -0.000 0.000 0.196 202 K C 1.279 177.806 176.600 -0.121 0.000 1.023 202 K CA 0.530 56.690 56.287 -0.211 0.000 1.103 202 K CB -0.242 32.068 32.500 -0.318 0.000 0.848 202 K HN 0.579 nan 8.250 nan 0.000 0.528 203 G N 1.915 110.657 108.800 -0.095 0.000 2.143 203 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 203 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 203 G C 0.055 174.929 174.900 -0.044 0.000 0.991 203 G CA -0.087 44.978 45.100 -0.058 0.000 0.689 203 G HN 0.307 nan 8.290 nan 0.000 0.522 204 I N 0.989 121.525 120.570 -0.055 0.000 2.315 204 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 204 I C 0.915 177.016 176.117 -0.027 0.000 1.006 204 I CA -1.024 60.255 61.300 -0.035 0.000 1.265 204 I CB 1.601 39.578 38.000 -0.039 0.000 1.387 204 I HN -0.131 nan 8.210 nan 0.000 0.475 205 V N 7.587 127.490 119.914 -0.018 0.000 2.637 205 V HA 0.084 4.203 4.120 -0.000 0.000 0.296 205 V C 0.318 176.405 176.094 -0.011 0.000 1.046 205 V CA -0.285 62.003 62.300 -0.021 0.000 1.066 205 V CB 1.504 33.312 31.823 -0.026 0.000 0.968 205 V HN 0.374 nan 8.190 nan 0.000 0.483 206 V N 4.560 124.464 119.914 -0.016 0.000 2.394 206 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 206 V C 0.339 176.433 176.094 -0.001 0.000 1.031 206 V CA -0.278 62.018 62.300 -0.007 0.000 0.881 206 V CB 1.845 33.656 31.823 -0.019 0.000 0.982 206 V HN 0.978 nan 8.190 nan 0.000 0.451 207 T N 4.524 119.095 114.554 0.029 0.000 2.771 207 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 207 T C 0.119 174.855 174.700 0.060 0.000 0.982 207 T CA -0.248 61.889 62.100 0.062 0.000 0.978 207 T CB 1.418 70.359 68.868 0.122 0.000 0.930 207 T HN 0.857 nan 8.240 nan 0.000 0.447 208 A N 3.988 126.832 122.820 0.041 0.000 2.302 208 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 208 A C -0.335 177.335 177.584 0.143 0.000 1.235 208 A CA -0.611 51.436 52.037 0.017 0.000 0.876 208 A CB -0.364 18.626 19.000 -0.018 0.000 1.133 208 A HN 0.821 nan 8.150 nan 0.000 0.533 209 Y N 0.706 121.066 120.300 0.100 0.000 2.519 209 Y HA 0.599 5.149 4.550 -0.000 0.000 0.324 209 Y C 0.587 176.604 175.900 0.196 0.000 1.214 209 Y CA -1.424 56.761 58.100 0.142 0.000 1.260 209 Y CB 0.471 39.019 38.460 0.147 0.000 1.311 209 Y HN 0.722 nan 8.280 nan 0.000 0.505 210 S N 1.461 117.511 115.700 0.584 0.000 3.559 210 S HA -0.129 4.341 4.470 -0.000 0.000 0.369 210 S C -1.690 173.106 174.600 0.327 0.000 0.987 210 S CA 0.644 59.111 58.200 0.445 0.000 1.187 210 S CB -1.247 62.298 63.200 0.575 0.000 0.914 210 S HN 0.854 nan 8.310 nan 0.000 0.480 211 P HA -0.037 nan 4.420 nan 0.000 0.222 211 P C 0.921 178.319 177.300 0.163 0.000 1.147 211 P CA 0.873 64.103 63.100 0.217 0.000 0.790 211 P CB -0.018 31.776 31.700 0.157 0.000 0.780 212 L N -1.831 119.457 121.223 0.108 0.000 2.628 212 L HA 0.388 4.728 4.340 -0.000 0.000 0.229 212 L C 1.489 178.357 176.870 -0.004 0.000 1.137 212 L CA 0.466 55.332 54.840 0.043 0.000 0.909 212 L CB -0.764 41.319 42.059 0.041 0.000 1.137 212 L HN 0.061 nan 8.230 nan 0.000 0.470 213 G N -0.279 108.502 108.800 -0.032 0.000 2.159 213 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.256 213 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.256 213 G C 0.514 175.473 174.900 0.098 0.000 0.977 213 G CA 0.289 45.364 45.100 -0.042 0.000 0.652 213 G HN 0.325 nan 8.290 nan 0.000 0.531 214 S N -0.207 115.539 115.700 0.077 0.000 3.572 214 S HA -0.138 4.331 4.470 -0.000 0.000 0.394 214 S C -0.015 174.560 174.600 -0.042 0.000 0.923 214 S CA 1.126 59.343 58.200 0.028 0.000 1.291 214 S CB -0.341 62.925 63.200 0.109 0.000 0.914 214 S HN 0.658 nan 8.310 nan 0.000 0.545 215 P HA -0.067 nan 4.420 nan 0.000 0.225 215 P C 0.806 178.032 177.300 -0.124 0.000 1.148 215 P CA 1.379 64.453 63.100 -0.044 0.000 0.779 215 P CB -0.134 31.547 31.700 -0.031 0.000 0.780 216 D N -0.321 119.955 120.400 -0.206 0.000 2.328 216 D HA -0.046 4.593 4.640 -0.000 0.000 0.221 216 D C 0.720 176.748 176.300 -0.454 0.000 1.072 216 D CA -0.274 53.554 54.000 -0.287 0.000 0.850 216 D CB -0.680 39.946 40.800 -0.290 0.000 0.922 216 D HN 0.240 nan 8.370 nan 0.000 0.516 217 R N 1.100 121.274 120.500 -0.542 0.000 2.583 217 R HA 0.071 4.410 4.340 -0.000 0.000 0.274 217 R C -1.637 174.215 176.300 -0.746 0.000 0.998 217 R CA -0.705 54.856 56.100 -0.897 0.000 1.081 217 R CB -0.280 29.355 30.300 -1.108 0.000 0.940 217 R HN -0.120 nan 8.270 nan 0.000 0.413 218 P HA -0.118 nan 4.420 nan 0.000 0.223 218 P C 0.296 177.584 177.300 -0.021 0.000 1.151 218 P CA 1.078 64.052 63.100 -0.210 0.000 0.787 218 P CB -0.123 31.573 31.700 -0.006 0.000 0.788 219 W N -0.745 120.606 121.300 0.085 0.000 3.388 219 W HA 0.657 5.317 4.660 -0.000 0.000 0.324 219 W C 0.226 176.804 176.519 0.098 0.000 1.250 219 W CA -0.786 56.611 57.345 0.087 0.000 1.809 219 W CB -1.185 28.336 29.460 0.102 0.000 1.083 219 W HN -0.137 nan 8.180 nan 0.000 0.685 220 A N 2.058 124.883 122.820 0.008 0.000 2.466 220 A HA 0.415 4.735 4.320 -0.000 0.000 0.238 220 A C 0.200 177.856 177.584 0.121 0.000 1.074 220 A CA 0.172 52.250 52.037 0.069 0.000 0.774 220 A CB 0.301 19.285 19.000 -0.027 0.000 1.015 220 A HN 0.400 nan 8.150 nan 0.000 0.498 221 K N 1.062 121.549 120.400 0.145 0.000 2.444 221 K HA 0.470 4.789 4.320 -0.000 0.000 0.252 221 K C -1.895 174.750 176.600 0.076 0.000 0.993 221 K CA -1.770 54.583 56.287 0.110 0.000 0.847 221 K CB 1.921 34.501 32.500 0.134 0.000 1.340 221 K HN 0.383 nan 8.250 nan 0.000 0.446 222 P HA -0.116 nan 4.420 nan 0.000 0.217 222 P C 0.008 177.316 177.300 0.013 0.000 1.151 222 P CA 1.330 64.445 63.100 0.025 0.000 0.828 222 P CB 0.282 31.992 31.700 0.017 0.000 0.788 223 E N -0.284 119.928 120.200 0.021 0.000 2.482 223 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 223 E C 0.401 176.986 176.600 -0.025 0.000 1.047 223 E CA 0.310 56.709 56.400 -0.002 0.000 0.869 223 E CB -0.830 28.874 29.700 0.007 0.000 0.836 223 E HN 0.296 nan 8.360 nan 0.000 0.520 224 D N 2.092 122.497 120.400 0.008 0.000 2.414 224 D HA 0.070 4.710 4.640 -0.000 0.000 0.242 224 D C -2.100 174.097 176.300 -0.172 0.000 1.129 224 D CA -1.531 52.459 54.000 -0.017 0.000 0.885 224 D CB 0.329 41.229 40.800 0.166 0.000 1.198 224 D HN -0.057 nan 8.370 nan 0.000 0.437 225 P HA 0.003 nan 4.420 nan 0.000 0.265 225 P C -0.693 176.458 177.300 -0.249 0.000 1.187 225 P CA 0.069 62.879 63.100 -0.484 0.000 0.766 225 P CB 0.509 31.602 31.700 -1.012 0.000 0.820 226 S N 2.331 117.995 115.700 -0.061 0.000 2.659 226 S HA 0.307 4.777 4.470 -0.000 0.000 0.312 226 S C 0.929 175.541 174.600 0.020 0.000 1.114 226 S CA -0.703 57.494 58.200 -0.004 0.000 1.063 226 S CB 0.071 63.260 63.200 -0.019 0.000 0.996 226 S HN 0.313 nan 8.310 nan 0.000 0.478 227 L N 4.601 125.787 121.223 -0.061 0.000 2.056 227 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 227 L C 2.053 178.866 176.870 -0.094 0.000 1.078 227 L CA 1.203 55.925 54.840 -0.197 0.000 0.749 227 L CB -0.280 41.601 42.059 -0.297 0.000 0.901 227 L HN 0.676 nan 8.230 nan 0.000 0.433 228 L N -0.672 120.520 121.223 -0.053 0.000 2.265 228 L HA -0.175 4.164 4.340 -0.000 0.000 0.215 228 L C 1.419 178.273 176.870 -0.027 0.000 1.117 228 L CA 1.102 55.923 54.840 -0.032 0.000 0.782 228 L CB -0.147 41.900 42.059 -0.020 0.000 0.914 228 L HN 0.304 nan 8.230 nan 0.000 0.441 229 E N -1.678 118.505 120.200 -0.028 0.000 2.660 229 E HA 0.022 4.372 4.350 -0.000 0.000 0.216 229 E C -0.148 176.435 176.600 -0.029 0.000 0.986 229 E CA -0.262 56.123 56.400 -0.025 0.000 1.037 229 E CB 0.500 30.186 29.700 -0.023 0.000 1.041 229 E HN 0.130 nan 8.360 nan 0.000 0.480 230 D N 2.150 122.532 120.400 -0.031 0.000 2.412 230 D HA -0.028 4.611 4.640 -0.000 0.000 0.257 230 D C -1.331 174.938 176.300 -0.052 0.000 1.217 230 D CA -1.611 52.363 54.000 -0.043 0.000 0.897 230 D CB 1.225 41.996 40.800 -0.048 0.000 1.132 230 D HN -0.001 nan 8.370 nan 0.000 0.493 231 P HA -0.134 nan 4.420 nan 0.000 0.218 231 P C 1.107 178.390 177.300 -0.028 0.000 1.149 231 P CA 0.933 64.011 63.100 -0.037 0.000 0.817 231 P CB 0.340 32.017 31.700 -0.038 0.000 0.785 232 R N -0.481 119.985 120.500 -0.058 0.000 2.092 232 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 232 R C 2.512 178.854 176.300 0.069 0.000 1.119 232 R CA 1.108 57.204 56.100 -0.007 0.000 0.970 232 R CB -0.645 29.577 30.300 -0.130 0.000 0.864 232 R HN 0.272 nan 8.270 nan 0.000 0.440 233 I N 0.607 121.193 120.570 0.027 0.000 2.480 233 I HA -0.151 4.018 4.170 -0.000 0.000 0.251 233 I C 1.875 178.014 176.117 0.036 0.000 1.124 233 I CA 0.937 62.272 61.300 0.058 0.000 1.444 233 I CB -0.166 37.840 38.000 0.010 0.000 1.098 233 I HN 0.049 nan 8.210 nan 0.000 0.428 234 K N 1.366 121.774 120.400 0.012 0.000 2.152 234 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 234 K C 2.242 178.855 176.600 0.021 0.000 1.048 234 K CA 1.582 57.875 56.287 0.010 0.000 0.933 234 K CB -0.242 32.256 32.500 -0.004 0.000 0.721 234 K HN 0.327 nan 8.250 nan 0.000 0.447 235 A N 1.268 124.105 122.820 0.028 0.000 1.898 235 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 235 A C 2.103 179.714 177.584 0.046 0.000 1.181 235 A CA 1.144 53.199 52.037 0.029 0.000 0.620 235 A CB -0.462 18.558 19.000 0.033 0.000 0.819 235 A HN 0.161 nan 8.150 nan 0.000 0.442 236 I N -0.195 120.422 120.570 0.079 0.000 2.286 236 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 236 I C 2.929 179.165 176.117 0.197 0.000 1.115 236 I CA 0.968 62.347 61.300 0.131 0.000 1.392 236 I CB -0.234 37.846 38.000 0.134 0.000 1.065 236 I HN 0.366 nan 8.210 nan 0.000 0.418 237 A N 0.707 123.601 122.820 0.123 0.000 1.873 237 A HA -0.157 4.162 4.320 -0.000 0.000 0.215 237 A C 2.574 180.188 177.584 0.051 0.000 1.186 237 A CA 1.745 53.837 52.037 0.093 0.000 0.616 237 A CB -0.952 18.069 19.000 0.035 0.000 0.823 237 A HN 0.405 nan 8.150 nan 0.000 0.442 238 A N -0.177 122.656 122.820 0.021 0.000 1.917 238 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 238 A C 2.141 179.708 177.584 -0.029 0.000 1.182 238 A CA 2.219 54.252 52.037 -0.007 0.000 0.633 238 A CB -0.522 18.472 19.000 -0.009 0.000 0.819 238 A HN 0.566 nan 8.150 nan 0.000 0.448 239 K N -1.488 118.884 120.400 -0.046 0.000 2.147 239 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 239 K C 1.342 177.789 176.600 -0.255 0.000 1.049 239 K CA 1.421 57.618 56.287 -0.149 0.000 0.936 239 K CB -0.187 32.199 32.500 -0.190 0.000 0.722 239 K HN 0.686 nan 8.250 nan 0.000 0.446 240 H N 0.063 119.122 119.070 -0.019 0.000 2.551 240 H HA 0.116 4.672 4.556 -0.000 0.000 0.271 240 H C -0.016 175.241 175.328 -0.119 0.000 0.984 240 H CA 0.098 56.119 56.048 -0.045 0.000 1.164 240 H CB 0.423 30.164 29.762 -0.035 0.000 1.437 240 H HN 0.241 nan 8.280 nan 0.000 0.550 241 N N 1.625 120.310 118.700 -0.026 0.000 2.721 241 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 241 N C -0.337 175.106 175.510 -0.112 0.000 1.072 241 N CA 0.852 53.868 53.050 -0.056 0.000 0.710 241 N CB -0.412 38.046 38.487 -0.049 0.000 0.993 241 N HN 0.333 nan 8.380 nan 0.000 0.547 242 K N -0.164 120.151 120.400 -0.142 0.000 2.313 242 K HA 0.490 4.810 4.320 -0.000 0.000 0.235 242 K C 0.872 177.407 176.600 -0.108 0.000 1.035 242 K CA -0.410 55.743 56.287 -0.222 0.000 0.868 242 K CB 0.841 33.042 32.500 -0.498 0.000 1.232 242 K HN 0.209 nan 8.250 nan 0.000 0.459 243 T N -2.661 111.840 114.554 -0.090 0.000 2.882 243 T HA 0.064 4.414 4.350 -0.000 0.000 0.287 243 T C 1.472 176.162 174.700 -0.017 0.000 1.014 243 T CA 0.061 62.138 62.100 -0.038 0.000 1.049 243 T CB 0.753 69.609 68.868 -0.021 0.000 1.001 243 T HN 0.648 nan 8.240 nan 0.000 0.525 244 T N -0.450 114.103 114.554 -0.003 0.000 2.833 244 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 244 T C 2.236 176.948 174.700 0.021 0.000 1.054 244 T CA 1.103 63.209 62.100 0.010 0.000 1.135 244 T CB -0.918 67.950 68.868 -0.000 0.000 0.869 244 T HN 0.847 nan 8.240 nan 0.000 0.466 245 A N 1.498 124.329 122.820 0.019 0.000 1.902 245 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 245 A C 2.469 180.084 177.584 0.052 0.000 1.181 245 A CA 1.655 53.712 52.037 0.034 0.000 0.623 245 A CB -0.849 18.170 19.000 0.031 0.000 0.818 245 A HN 0.655 nan 8.150 nan 0.000 0.443 246 Q N -0.605 119.221 119.800 0.043 0.000 2.119 246 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 246 Q C 2.093 178.203 176.000 0.183 0.000 0.972 246 Q CA 1.469 57.316 55.803 0.074 0.000 0.847 246 Q CB -0.280 28.452 28.738 -0.011 0.000 0.903 246 Q HN 0.489 nan 8.270 nan 0.000 0.433 247 V N 0.925 120.931 119.914 0.154 0.000 2.358 247 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 247 V C 2.055 178.233 176.094 0.139 0.000 1.047 247 V CA 1.472 63.887 62.300 0.193 0.000 1.035 247 V CB -0.376 31.517 31.823 0.117 0.000 0.658 247 V HN 0.377 nan 8.190 nan 0.000 0.452 248 L N -0.925 120.361 121.223 0.105 0.000 2.275 248 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 248 L C 2.141 179.100 176.870 0.149 0.000 1.119 248 L CA 1.312 56.230 54.840 0.129 0.000 0.790 248 L CB -0.313 41.796 42.059 0.082 0.000 0.919 248 L HN 0.315 nan 8.230 nan 0.000 0.443 249 I N -1.059 119.568 120.570 0.096 0.000 2.585 249 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 249 I C 2.635 178.737 176.117 -0.026 0.000 1.129 249 I CA 0.327 61.649 61.300 0.036 0.000 1.455 249 I CB -0.034 37.970 38.000 0.007 0.000 1.111 249 I HN 0.100 nan 8.210 nan 0.000 0.433 250 R N 1.092 121.581 120.500 -0.018 0.000 2.092 250 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 250 R C 2.178 178.427 176.300 -0.084 0.000 1.119 250 R CA 1.441 57.446 56.100 -0.159 0.000 0.970 250 R CB -0.786 29.314 30.300 -0.333 0.000 0.864 250 R HN 0.200 nan 8.270 nan 0.000 0.440 251 F N 2.416 122.291 119.950 -0.126 0.000 2.043 251 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 251 F C -1.006 174.740 175.800 -0.089 0.000 1.118 251 F CA 1.655 59.598 58.000 -0.095 0.000 1.202 251 F CB -1.266 37.709 39.000 -0.040 0.000 0.965 251 F HN 0.109 nan 8.300 nan 0.000 0.482 252 P HA -0.181 nan 4.420 nan 0.000 0.218 252 P C 2.080 179.233 177.300 -0.245 0.000 1.149 252 P CA 1.938 64.820 63.100 -0.363 0.000 0.817 252 P CB -0.372 31.213 31.700 -0.192 0.000 0.785 253 M N -0.636 118.851 119.600 -0.188 0.000 2.149 253 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 253 M C 2.213 178.411 176.300 -0.170 0.000 1.064 253 M CA 1.812 57.008 55.300 -0.173 0.000 1.102 253 M CB -0.807 31.665 32.600 -0.214 0.000 1.369 253 M HN -0.021 nan 8.290 nan 0.000 0.408 254 Q N -0.302 119.388 119.800 -0.184 0.000 2.482 254 Q HA -0.004 4.336 4.340 -0.000 0.000 0.209 254 Q C 1.093 177.003 176.000 -0.150 0.000 0.961 254 Q CA 0.436 56.147 55.803 -0.154 0.000 0.945 254 Q CB 0.224 28.882 28.738 -0.134 0.000 1.012 254 Q HN 0.461 nan 8.270 nan 0.000 0.515 255 R N 0.376 120.755 120.500 -0.201 0.000 2.388 255 R HA 0.119 4.459 4.340 -0.000 0.000 0.247 255 R C -0.211 176.003 176.300 -0.144 0.000 0.931 255 R CA -0.121 55.863 56.100 -0.193 0.000 1.082 255 R CB 0.358 30.482 30.300 -0.294 0.000 1.135 255 R HN 0.150 nan 8.270 nan 0.000 0.525 256 N N 0.946 119.572 118.700 -0.124 0.000 2.754 256 N HA -0.168 4.571 4.740 -0.000 0.000 0.248 256 N C -0.796 174.661 175.510 -0.089 0.000 1.093 256 N CA 0.970 53.964 53.050 -0.094 0.000 0.699 256 N CB -1.270 37.171 38.487 -0.077 0.000 1.016 256 N HN 0.277 nan 8.380 nan 0.000 0.552 257 L N -0.338 120.822 121.223 -0.106 0.000 2.334 257 L HA 0.601 4.940 4.340 -0.000 0.000 0.270 257 L C 0.869 177.703 176.870 -0.060 0.000 1.018 257 L CA -1.095 53.694 54.840 -0.086 0.000 0.811 257 L CB 1.496 43.487 42.059 -0.113 0.000 1.271 257 L HN -0.257 nan 8.230 nan 0.000 0.443 258 V N 1.868 121.767 119.914 -0.024 0.000 2.567 258 V HA 0.415 4.535 4.120 -0.000 0.000 0.289 258 V C -0.139 175.976 176.094 0.036 0.000 1.049 258 V CA -0.449 61.863 62.300 0.019 0.000 0.969 258 V CB 2.096 33.953 31.823 0.057 0.000 0.995 258 V HN 0.465 nan 8.190 nan 0.000 0.471 259 V N 6.565 126.502 119.914 0.040 0.000 2.760 259 V HA 0.621 4.741 4.120 -0.000 0.000 0.309 259 V C -0.556 175.571 176.094 0.055 0.000 1.077 259 V CA -0.532 61.794 62.300 0.044 0.000 0.910 259 V CB 1.964 33.791 31.823 0.006 0.000 1.008 259 V HN 0.795 nan 8.190 nan 0.000 0.424 260 I N 4.801 125.423 120.570 0.087 0.000 2.925 260 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 260 I C -2.592 173.596 176.117 0.119 0.000 1.413 260 I CA -1.778 59.566 61.300 0.072 0.000 0.932 260 I CB 1.358 39.389 38.000 0.052 0.000 1.873 260 I HN 0.379 nan 8.210 nan 0.000 0.619 261 P HA 0.024 nan 4.420 nan 0.000 0.268 261 P C -0.665 176.693 177.300 0.097 0.000 1.204 261 P CA 0.050 63.222 63.100 0.120 0.000 0.768 261 P CB 1.277 33.051 31.700 0.123 0.000 0.842 262 K N 2.256 122.693 120.400 0.062 0.000 2.183 262 K HA 0.429 4.749 4.320 -0.000 0.000 0.274 262 K C -0.902 175.689 176.600 -0.015 0.000 1.009 262 K CA -0.329 55.965 56.287 0.011 0.000 0.888 262 K CB 0.794 33.282 32.500 -0.020 0.000 1.078 262 K HN 0.482 nan 8.250 nan 0.000 0.459 263 S N 2.467 118.145 115.700 -0.037 0.000 2.533 263 S HA 0.313 4.783 4.470 -0.000 0.000 0.271 263 S C -0.197 174.364 174.600 -0.067 0.000 1.143 263 S CA -0.623 57.549 58.200 -0.046 0.000 0.891 263 S CB 1.226 64.415 63.200 -0.019 0.000 1.105 263 S HN 0.422 nan 8.310 nan 0.000 0.468 264 V N 1.155 121.030 119.914 -0.065 0.000 3.376 264 V HA 0.456 4.575 4.120 -0.000 0.000 0.313 264 V C 0.239 176.303 176.094 -0.049 0.000 1.393 264 V CA -0.042 62.221 62.300 -0.061 0.000 1.125 264 V CB -0.097 31.689 31.823 -0.062 0.000 1.037 264 V HN 0.702 nan 8.190 nan 0.000 0.440 265 T N 3.097 117.626 114.554 -0.041 0.000 2.749 265 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 265 T C -1.851 172.837 174.700 -0.020 0.000 0.970 265 T CA -0.828 61.255 62.100 -0.028 0.000 0.980 265 T CB 1.789 70.644 68.868 -0.021 0.000 0.924 265 T HN 0.142 nan 8.240 nan 0.000 0.456 266 P HA -0.121 nan 4.420 nan 0.000 0.216 266 P C 1.200 178.505 177.300 0.009 0.000 1.150 266 P CA 1.021 64.114 63.100 -0.012 0.000 0.837 266 P CB 0.235 31.927 31.700 -0.012 0.000 0.786 267 E N -0.258 119.949 120.200 0.012 0.000 2.077 267 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 267 E C 2.056 178.681 176.600 0.042 0.000 0.989 267 E CA 0.960 57.375 56.400 0.025 0.000 0.800 267 E CB -0.550 29.160 29.700 0.016 0.000 0.746 267 E HN 0.252 nan 8.360 nan 0.000 0.452 268 R N 0.520 121.041 120.500 0.034 0.000 2.090 268 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 268 R C 2.419 178.771 176.300 0.087 0.000 1.110 268 R CA 0.981 57.111 56.100 0.049 0.000 0.973 268 R CB -0.330 29.985 30.300 0.026 0.000 0.869 268 R HN 0.184 nan 8.270 nan 0.000 0.440 269 I N 0.849 121.457 120.570 0.064 0.000 2.264 269 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 269 I C 2.570 178.836 176.117 0.247 0.000 1.111 269 I CA 1.328 62.680 61.300 0.087 0.000 1.382 269 I CB -0.352 37.611 38.000 -0.062 0.000 1.060 269 I HN 0.201 nan 8.210 nan 0.000 0.418 270 A N 0.287 123.210 122.820 0.173 0.000 1.872 270 A HA -0.240 4.079 4.320 -0.000 0.000 0.214 270 A C 2.333 180.058 177.584 0.235 0.000 1.187 270 A CA 1.686 53.847 52.037 0.206 0.000 0.614 270 A CB -0.638 18.432 19.000 0.117 0.000 0.826 270 A HN 0.487 nan 8.150 nan 0.000 0.442 271 E N 0.062 120.359 120.200 0.160 0.000 2.118 271 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 271 E C 1.342 178.032 176.600 0.150 0.000 0.992 271 E CA 1.523 57.999 56.400 0.127 0.000 0.804 271 E CB -0.175 29.571 29.700 0.077 0.000 0.741 271 E HN 0.528 nan 8.360 nan 0.000 0.458 272 N N -0.265 118.555 118.700 0.200 0.000 2.459 272 N HA -0.100 4.639 4.740 -0.000 0.000 0.181 272 N C 1.198 176.815 175.510 0.179 0.000 1.046 272 N CA 0.522 53.687 53.050 0.193 0.000 0.904 272 N CB -0.289 38.346 38.487 0.247 0.000 0.964 272 N HN 0.235 nan 8.380 nan 0.000 0.444 273 F N 1.487 121.510 119.950 0.121 0.000 2.367 273 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 273 F C 0.602 176.471 175.800 0.114 0.000 1.094 273 F CA 0.620 58.648 58.000 0.046 0.000 1.409 273 F CB 0.208 39.264 39.000 0.094 0.000 1.064 273 F HN -0.207 nan 8.300 nan 0.000 0.528 274 K N 1.198 121.659 120.400 0.102 0.000 2.502 274 K HA 0.186 4.506 4.320 -0.000 0.000 0.244 274 K C 0.223 176.829 176.600 0.010 0.000 1.249 274 K CA 0.199 56.531 56.287 0.074 0.000 1.193 274 K CB 0.111 32.685 32.500 0.124 0.000 1.674 274 K HN 0.228 nan 8.250 nan 0.000 0.302 275 V N -2.854 116.966 119.914 -0.156 0.000 3.372 275 V HA 0.188 4.308 4.120 -0.000 0.000 0.304 275 V C 0.559 176.416 176.094 -0.395 0.000 1.530 275 V CA -0.202 62.010 62.300 -0.146 0.000 1.080 275 V CB -0.613 31.029 31.823 -0.301 0.000 0.929 275 V HN 0.275 nan 8.190 nan 0.000 0.455 276 F N 2.582 122.470 119.950 -0.104 0.000 2.746 276 F HA 0.284 4.811 4.527 -0.000 0.000 0.297 276 F C 1.771 177.539 175.800 -0.053 0.000 1.113 276 F CA 0.737 58.655 58.000 -0.138 0.000 1.367 276 F CB 0.344 39.221 39.000 -0.206 0.000 1.111 276 F HN 0.404 nan 8.300 nan 0.000 0.590 277 D N -0.506 120.000 120.400 0.177 0.000 2.395 277 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 277 D C 0.133 176.572 176.300 0.233 0.000 1.110 277 D CA 0.048 54.155 54.000 0.178 0.000 0.835 277 D CB -0.582 40.315 40.800 0.161 0.000 0.965 277 D HN 0.219 nan 8.370 nan 0.000 0.505 278 F N -0.554 119.376 119.950 -0.032 0.000 2.675 278 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 278 F C -1.384 174.371 175.800 -0.075 0.000 1.106 278 F CA -1.605 56.373 58.000 -0.038 0.000 0.970 278 F CB 1.434 40.409 39.000 -0.041 0.000 1.385 278 F HN -0.213 nan 8.300 nan 0.000 0.489 279 E N 1.477 121.522 120.200 -0.259 0.000 2.275 279 E HA 0.511 4.861 4.350 -0.000 0.000 0.270 279 E C -1.850 174.573 176.600 -0.293 0.000 0.882 279 E CA -0.712 55.489 56.400 -0.332 0.000 0.758 279 E CB 1.910 31.549 29.700 -0.102 0.000 1.195 279 E HN 0.802 nan 8.360 nan 0.000 0.419 280 L N 3.327 124.334 121.223 -0.361 0.000 2.349 280 L HA 0.297 4.636 4.340 -0.000 0.000 0.275 280 L C 0.705 177.555 176.870 -0.033 0.000 1.115 280 L CA -0.482 54.241 54.840 -0.195 0.000 0.820 280 L CB 1.111 43.080 42.059 -0.152 0.000 1.135 280 L HN 0.624 nan 8.230 nan 0.000 0.445 281 S N 0.881 116.629 115.700 0.079 0.000 2.596 281 S HA 0.024 4.494 4.470 -0.000 0.000 0.260 281 S C 1.248 175.866 174.600 0.029 0.000 1.336 281 S CA -0.166 58.072 58.200 0.063 0.000 0.993 281 S CB 1.105 64.359 63.200 0.090 0.000 0.923 281 S HN 0.726 nan 8.310 nan 0.000 0.567 282 S N -0.022 115.688 115.700 0.017 0.000 2.402 282 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 282 S C 1.871 176.474 174.600 0.005 0.000 1.021 282 S CA 1.009 59.214 58.200 0.007 0.000 0.974 282 S CB -0.758 62.442 63.200 0.001 0.000 0.800 282 S HN 0.832 nan 8.310 nan 0.000 0.484 283 Q N 1.317 121.123 119.800 0.009 0.000 2.079 283 Q HA -0.182 4.157 4.340 -0.000 0.000 0.200 283 Q C 1.286 177.279 176.000 -0.012 0.000 0.974 283 Q CA 1.752 57.554 55.803 -0.001 0.000 0.840 283 Q CB -0.207 28.536 28.738 0.009 0.000 0.898 283 Q HN 0.499 nan 8.270 nan 0.000 0.430 284 D N 0.022 120.431 120.400 0.014 0.000 2.104 284 D HA -0.183 4.456 4.640 -0.000 0.000 0.194 284 D C 1.954 178.216 176.300 -0.064 0.000 0.994 284 D CA 1.194 55.194 54.000 0.000 0.000 0.830 284 D CB -0.111 40.733 40.800 0.073 0.000 0.959 284 D HN 0.326 nan 8.370 nan 0.000 0.452 285 M N 0.564 120.160 119.600 -0.007 0.000 2.086 285 M HA -0.104 4.375 4.480 -0.000 0.000 0.261 285 M C 2.289 178.599 176.300 0.016 0.000 1.067 285 M CA 1.256 56.593 55.300 0.063 0.000 1.116 285 M CB -1.437 31.220 32.600 0.094 0.000 1.348 285 M HN -0.038 nan 8.290 nan 0.000 0.407 286 T N 0.427 114.968 114.554 -0.022 0.000 2.788 286 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 286 T C 1.851 176.470 174.700 -0.134 0.000 1.044 286 T CA 1.881 63.953 62.100 -0.047 0.000 1.139 286 T CB -0.328 68.519 68.868 -0.035 0.000 0.867 286 T HN 0.411 nan 8.240 nan 0.000 0.454 287 T N 2.448 116.889 114.554 -0.189 0.000 2.674 287 T HA 0.046 4.396 4.350 -0.000 0.000 0.265 287 T C 1.995 176.253 174.700 -0.737 0.000 1.039 287 T CA 0.894 62.782 62.100 -0.354 0.000 1.150 287 T CB -0.492 68.230 68.868 -0.244 0.000 0.864 287 T HN 0.241 nan 8.240 nan 0.000 0.427 288 L N 0.513 121.362 121.223 -0.623 0.000 2.079 288 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 288 L C 2.366 178.938 176.870 -0.497 0.000 1.081 288 L CA 0.596 54.967 54.840 -0.780 0.000 0.752 288 L CB -0.517 40.909 42.059 -1.056 0.000 0.896 288 L HN 0.215 nan 8.230 nan 0.000 0.433 289 L N -0.198 120.906 121.223 -0.198 0.000 2.093 289 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 289 L C 2.828 179.691 176.870 -0.012 0.000 1.085 289 L CA 2.074 56.940 54.840 0.044 0.000 0.755 289 L CB -1.319 40.792 42.059 0.087 0.000 0.904 289 L HN 0.397 nan 8.230 nan 0.000 0.435 290 S N -1.664 113.952 115.700 -0.140 0.000 2.547 290 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 290 S C 1.589 176.262 174.600 0.121 0.000 0.980 290 S CA 0.406 58.576 58.200 -0.050 0.000 0.941 290 S CB -0.517 62.626 63.200 -0.094 0.000 0.763 290 S HN 0.401 nan 8.310 nan 0.000 0.532 291 Y N 1.922 122.271 120.300 0.081 0.000 2.490 291 Y HA 0.380 4.930 4.550 -0.000 0.000 0.281 291 Y C 0.915 176.946 175.900 0.218 0.000 1.174 291 Y CA -1.652 56.535 58.100 0.145 0.000 1.295 291 Y CB -1.473 37.095 38.460 0.181 0.000 1.062 291 Y HN 0.363 nan 8.280 nan 0.000 0.522 292 N N 2.265 121.151 118.700 0.311 0.000 2.412 292 N HA -0.050 4.690 4.740 -0.000 0.000 0.258 292 N C 0.745 176.379 175.510 0.207 0.000 1.236 292 N CA 0.180 53.391 53.050 0.267 0.000 0.882 292 N CB 0.401 38.989 38.487 0.170 0.000 1.066 292 N HN 0.391 nan 8.380 nan 0.000 0.465 293 R N 1.670 122.301 120.500 0.218 0.000 2.616 293 R HA 0.277 4.616 4.340 -0.000 0.000 0.427 293 R C -0.437 175.973 176.300 0.184 0.000 1.030 293 R CA -0.623 55.557 56.100 0.134 0.000 1.133 293 R CB -0.456 29.845 30.300 0.001 0.000 1.444 293 R HN 0.394 nan 8.270 nan 0.000 0.578 294 N N 1.054 119.871 118.700 0.196 0.000 2.714 294 N HA -0.222 4.518 4.740 -0.000 0.000 0.252 294 N C -1.426 174.226 175.510 0.237 0.000 1.014 294 N CA 1.366 54.516 53.050 0.166 0.000 0.735 294 N CB -0.924 37.630 38.487 0.112 0.000 0.924 294 N HN 0.546 nan 8.380 nan 0.000 0.540 295 W N 1.314 122.699 121.300 0.141 0.000 2.349 295 W HA 0.395 5.054 4.660 -0.000 0.000 0.309 295 W C 0.020 176.689 176.519 0.250 0.000 1.083 295 W CA -0.796 56.659 57.345 0.183 0.000 1.224 295 W CB 0.671 30.255 29.460 0.206 0.000 1.256 295 W HN -0.025 nan 8.180 nan 0.000 0.461 296 R N 4.841 125.120 120.500 -0.369 0.000 2.338 296 R HA 0.318 4.658 4.340 -0.000 0.000 0.317 296 R C 0.652 176.589 176.300 -0.604 0.000 0.968 296 R CA -0.631 55.243 56.100 -0.377 0.000 0.849 296 R CB 1.887 32.038 30.300 -0.248 0.000 1.128 296 R HN 0.502 nan 8.270 nan 0.000 0.448 297 V N 1.312 121.009 119.914 -0.362 0.000 2.323 297 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 297 V C 0.587 176.938 176.094 0.429 0.000 1.041 297 V CA 1.277 63.590 62.300 0.022 0.000 1.025 297 V CB 0.166 32.114 31.823 0.209 0.000 0.656 297 V HN 0.779 nan 8.190 nan 0.000 0.451 298 C N 0.847 120.378 119.300 0.385 0.000 2.301 298 C HA 0.717 5.177 4.460 -0.000 0.000 0.313 298 C C 1.201 176.410 174.990 0.365 0.000 1.121 298 C CA -0.390 58.909 59.018 0.468 0.000 1.507 298 C CB -0.101 28.065 27.740 0.709 0.000 1.975 298 C HN 0.507 nan 8.230 nan 0.000 0.425 299 A N 2.673 125.592 122.820 0.164 0.000 2.390 299 A HA 0.340 4.659 4.320 -0.000 0.000 0.232 299 A C 1.066 178.863 177.584 0.355 0.000 1.233 299 A CA -0.006 52.202 52.037 0.285 0.000 0.907 299 A CB -0.108 18.964 19.000 0.121 0.000 0.967 299 A HN 0.929 nan 8.150 nan 0.000 0.512 300 L N 0.245 121.503 121.223 0.060 0.000 3.879 300 L HA -0.187 4.153 4.340 -0.000 0.000 0.481 300 L C 0.463 177.319 176.870 -0.025 0.000 1.232 300 L CA -0.304 54.439 54.840 -0.161 0.000 0.736 300 L CB -0.756 40.980 42.059 -0.538 0.000 1.511 300 L HN 0.310 nan 8.230 nan 0.000 0.830 301 L N 0.281 121.438 121.223 -0.110 0.000 2.275 301 L HA -0.100 4.239 4.340 -0.000 0.000 0.215 301 L C 2.542 179.321 176.870 -0.152 0.000 1.119 301 L CA 2.218 56.991 54.840 -0.113 0.000 0.790 301 L CB -0.873 41.103 42.059 -0.138 0.000 0.919 301 L HN 0.784 nan 8.230 nan 0.000 0.443 302 S N -3.094 112.516 115.700 -0.151 0.000 2.555 302 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 302 S C 1.478 176.009 174.600 -0.115 0.000 0.978 302 S CA 0.357 58.476 58.200 -0.135 0.000 0.934 302 S CB -0.629 62.480 63.200 -0.152 0.000 0.766 302 S HN 0.419 nan 8.310 nan 0.000 0.533 303 C N 1.338 120.568 119.300 -0.118 0.000 2.994 303 C HA 0.418 4.877 4.460 -0.000 0.000 0.284 303 C C 2.247 177.077 174.990 -0.266 0.000 1.404 303 C CA -0.079 58.891 59.018 -0.079 0.000 1.775 303 C CB -1.403 26.357 27.740 0.034 0.000 2.458 303 C HN 0.686 nan 8.230 nan 0.000 0.593 304 T N 1.246 115.484 114.554 -0.526 0.000 2.946 304 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 304 T C 1.786 176.284 174.700 -0.335 0.000 1.104 304 T CA 2.263 63.815 62.100 -0.914 0.000 1.114 304 T CB -0.091 68.457 68.868 -0.532 0.000 0.867 304 T HN 0.698 nan 8.240 nan 0.000 0.513 305 S N -0.691 114.924 115.700 -0.141 0.000 2.540 305 S HA 0.149 4.619 4.470 -0.000 0.000 0.218 305 S C 0.628 175.253 174.600 0.042 0.000 0.977 305 S CA -0.638 57.548 58.200 -0.023 0.000 0.918 305 S CB -0.398 62.771 63.200 -0.051 0.000 0.806 305 S HN 0.625 nan 8.310 nan 0.000 0.496 306 H N 3.439 122.498 119.070 -0.019 0.000 2.972 306 H HA 0.069 4.624 4.556 -0.000 0.000 0.343 306 H C 1.442 176.802 175.328 0.053 0.000 1.054 306 H CA 1.167 57.228 56.048 0.022 0.000 1.412 306 H CB 0.942 30.736 29.762 0.053 0.000 1.385 306 H HN 0.491 nan 8.280 nan 0.000 0.600 307 K N 3.004 123.367 120.400 -0.062 0.000 2.218 307 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 307 K C 0.098 176.789 176.600 0.152 0.000 1.046 307 K CA 1.865 58.167 56.287 0.025 0.000 0.933 307 K CB 0.323 32.771 32.500 -0.086 0.000 0.728 307 K HN 0.446 nan 8.250 nan 0.000 0.454 308 D N -0.175 120.444 120.400 0.366 0.000 2.440 308 D HA 0.000 4.640 4.640 -0.000 0.000 0.216 308 D C -0.651 175.629 176.300 -0.033 0.000 1.150 308 D CA -0.385 53.684 54.000 0.114 0.000 0.832 308 D CB -0.051 40.777 40.800 0.047 0.000 0.992 308 D HN 0.139 nan 8.370 nan 0.000 0.502 309 Y N 3.707 123.964 120.300 -0.072 0.000 2.805 309 Y HA -0.024 4.525 4.550 -0.000 0.000 0.331 309 Y C -1.255 174.417 175.900 -0.380 0.000 1.241 309 Y CA -0.976 56.969 58.100 -0.259 0.000 1.546 309 Y CB 0.937 39.256 38.460 -0.236 0.000 1.248 309 Y HN -0.038 nan 8.280 nan 0.000 0.559 310 P HA -0.032 nan 4.420 nan 0.000 0.235 310 P C 0.021 176.903 177.300 -0.695 0.000 1.177 310 P CA 0.921 63.480 63.100 -0.901 0.000 0.785 310 P CB 0.274 31.382 31.700 -0.986 0.000 0.885 311 F N -1.295 118.182 119.950 -0.788 0.000 2.684 311 F HA 0.290 4.817 4.527 -0.000 0.000 0.298 311 F C 1.733 177.468 175.800 -0.109 0.000 1.120 311 F CA -0.696 57.078 58.000 -0.378 0.000 1.332 311 F CB -1.168 37.637 39.000 -0.325 0.000 0.986 311 F HN 0.030 nan 8.300 nan 0.000 0.524 312 H N -1.547 117.648 119.070 0.208 0.000 2.465 312 H HA 0.083 4.639 4.556 -0.000 0.000 0.289 312 H C 0.953 176.357 175.328 0.127 0.000 1.022 312 H CA 0.170 56.341 56.048 0.205 0.000 1.340 312 H CB 0.440 30.311 29.762 0.183 0.000 1.437 312 H HN -0.050 nan 8.280 nan 0.000 0.539 313 E N 1.249 121.554 120.200 0.175 0.000 2.404 313 E HA -0.088 4.261 4.350 -0.000 0.000 0.261 313 E C 1.036 177.727 176.600 0.152 0.000 1.074 313 E CA 0.197 56.662 56.400 0.108 0.000 0.917 313 E CB 0.954 30.653 29.700 -0.002 0.000 0.965 313 E HN 0.476 nan 8.360 nan 0.000 0.433 314 E N 1.422 121.722 120.200 0.166 0.000 2.058 314 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 314 E C 0.265 177.065 176.600 0.333 0.000 0.997 314 E CA 1.297 57.841 56.400 0.240 0.000 0.801 314 E CB 0.142 30.016 29.700 0.290 0.000 0.746 314 E HN 0.364 nan 8.360 nan 0.000 0.450 315 F N 0.000 120.004 119.950 0.090 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.048 58.000 0.081 0.000 1.383 315 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574