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 2vei_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGXXXLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.024 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.215 63.200 0.024 0.000 0.593 3 K N 1.748 122.164 120.400 0.028 0.000 2.355 3 K HA 0.389 4.709 4.320 0.000 0.000 0.270 3 K C -1.953 174.689 176.600 0.069 0.000 1.003 3 K CA -1.075 55.236 56.287 0.039 0.000 0.957 3 K CB -0.075 32.446 32.500 0.033 0.000 0.939 3 K HN 0.506 nan 8.250 nan 0.000 0.482 4 P HA -0.066 nan 4.420 nan 0.000 0.286 4 P C -0.835 176.535 177.300 0.117 0.000 1.293 4 P CA -0.442 62.713 63.100 0.091 0.000 0.770 4 P CB 0.402 32.158 31.700 0.093 0.000 1.206 5 Q N 0.987 120.855 119.800 0.113 0.000 2.263 5 Q HA 0.058 4.398 4.340 0.000 0.000 0.289 5 Q C -1.868 174.214 176.000 0.137 0.000 1.061 5 Q CA -1.191 54.681 55.803 0.116 0.000 0.927 5 Q CB -0.014 28.782 28.738 0.097 0.000 1.154 5 Q HN 0.236 nan 8.270 nan 0.000 0.378 6 P HA 0.146 nan 4.420 nan 0.000 0.272 6 P C -0.708 176.640 177.300 0.080 0.000 1.230 6 P CA 0.191 63.388 63.100 0.160 0.000 0.788 6 P CB 0.752 32.531 31.700 0.131 0.000 0.949 7 I N 0.470 121.093 120.570 0.088 0.000 2.498 7 I HA 0.506 4.676 4.170 0.000 0.000 0.290 7 I C -0.184 175.968 176.117 0.058 0.000 1.032 7 I CA -0.947 60.379 61.300 0.043 0.000 1.073 7 I CB 2.064 40.130 38.000 0.109 0.000 1.251 7 I HN 0.287 nan 8.210 nan 0.000 0.426 8 A N 5.256 128.072 122.820 -0.008 0.000 2.291 8 A HA 0.895 5.215 4.320 0.000 0.000 0.311 8 A C -0.600 177.114 177.584 0.217 0.000 1.224 8 A CA -0.452 51.658 52.037 0.122 0.000 0.821 8 A CB 1.012 19.928 19.000 -0.140 0.000 1.172 8 A HN 0.768 nan 8.150 nan 0.000 0.494 9 A N 1.879 124.860 122.820 0.267 0.000 2.356 9 A HA 0.860 5.180 4.320 0.000 0.000 0.310 9 A C -0.158 177.366 177.584 -0.101 0.000 1.075 9 A CA 0.078 52.151 52.037 0.059 0.000 0.746 9 A CB 1.238 20.257 19.000 0.031 0.000 1.221 9 A HN 2.170 nan 8.150 nan 0.000 0.443 10 A N 2.708 125.263 122.820 -0.442 0.000 2.355 10 A HA 0.747 5.067 4.320 0.000 0.000 0.317 10 A C -0.783 176.626 177.584 -0.291 0.000 1.094 10 A CA -0.770 50.893 52.037 -0.623 0.000 0.764 10 A CB 0.974 19.078 19.000 -1.493 0.000 1.230 10 A HN 0.720 nan 8.150 nan 0.000 0.448 11 N N 1.991 120.577 118.700 -0.190 0.000 2.408 11 N HA 0.156 4.896 4.740 0.000 0.000 0.280 11 N C -0.671 174.827 175.510 -0.020 0.000 1.002 11 N CA -0.243 52.753 53.050 -0.089 0.000 0.907 11 N CB 1.436 39.850 38.487 -0.122 0.000 1.161 11 N HN 0.842 nan 8.380 nan 0.000 0.488 12 W N 3.926 125.162 121.300 -0.107 0.000 2.264 12 W HA 0.053 4.713 4.660 0.000 0.000 0.331 12 W C -0.445 176.033 176.519 -0.069 0.000 1.364 12 W CA 0.288 57.587 57.345 -0.077 0.000 1.253 12 W CB 0.650 30.084 29.460 -0.044 0.000 1.215 12 W HN 0.380 nan 8.180 nan 0.000 0.561 16 G N 0.597 109.391 108.800 -0.009 0.000 2.354 16 G HA2 0.445 4.405 3.960 0.000 0.000 0.582 16 G HA3 0.445 4.405 3.960 0.000 0.000 0.582 16 G C -0.363 174.752 174.900 0.359 0.000 1.316 16 G CA -0.029 45.134 45.100 0.106 0.000 0.995 16 G HN 2.152 nan 8.290 nan 0.000 0.573 17 S N 0.001 115.839 115.700 0.231 0.000 2.603 17 S HA 0.609 5.079 4.470 0.000 0.000 0.268 17 S C -1.098 173.587 174.600 0.143 0.000 1.317 17 S CA -0.221 58.086 58.200 0.179 0.000 1.012 17 S CB 1.829 65.089 63.200 0.099 0.000 0.926 17 S HN 0.420 nan 8.310 nan 0.000 0.539 18 P HA -0.090 nan 4.420 nan 0.000 0.216 18 P C 0.718 177.996 177.300 -0.038 0.000 1.150 18 P CA 1.195 64.285 63.100 -0.017 0.000 0.837 18 P CB -0.047 31.680 31.700 0.046 0.000 0.786 19 D N -0.833 119.570 120.400 0.005 0.000 2.123 19 D HA -0.142 4.498 4.640 0.000 0.000 0.196 19 D C 2.138 178.435 176.300 -0.006 0.000 0.992 19 D CA 1.858 55.855 54.000 -0.006 0.000 0.833 19 D CB -0.747 40.056 40.800 0.005 0.000 0.954 19 D HN 0.223 nan 8.370 nan 0.000 0.455 20 S N 0.355 116.078 115.700 0.038 0.000 2.370 20 S HA -0.171 4.299 4.470 0.000 0.000 0.226 20 S C 2.025 176.664 174.600 0.065 0.000 1.033 20 S CA 0.777 59.017 58.200 0.065 0.000 1.011 20 S CB -0.598 62.677 63.200 0.126 0.000 0.852 20 S HN 0.211 nan 8.310 nan 0.000 0.457 21 L N 1.919 123.159 121.223 0.029 0.000 2.027 21 L HA 0.050 4.390 4.340 0.000 0.000 0.206 21 L C 2.686 179.476 176.870 -0.135 0.000 1.074 21 L CA 2.132 56.902 54.840 -0.116 0.000 0.745 21 L CB -1.411 40.282 42.059 -0.609 0.000 0.898 21 L HN 0.438 nan 8.230 nan 0.000 0.433 22 S N -0.594 115.032 115.700 -0.123 0.000 2.372 22 S HA -0.283 4.187 4.470 0.000 0.000 0.227 22 S C 1.889 176.422 174.600 -0.111 0.000 1.044 22 S CA 1.953 60.093 58.200 -0.100 0.000 1.050 22 S CB -0.341 62.817 63.200 -0.069 0.000 0.901 22 S HN 0.661 nan 8.310 nan 0.000 0.447 23 E N 0.302 120.442 120.200 -0.100 0.000 2.110 23 E HA -0.080 4.270 4.350 0.000 0.000 0.193 23 E C 2.175 178.653 176.600 -0.204 0.000 0.988 23 E CA 1.138 57.468 56.400 -0.116 0.000 0.804 23 E CB -0.230 29.423 29.700 -0.078 0.000 0.745 23 E HN 0.484 nan 8.360 nan 0.000 0.458 24 L N 0.645 121.720 121.223 -0.247 0.000 2.093 24 L HA -0.168 4.173 4.340 0.000 0.000 0.208 24 L C 2.397 178.791 176.870 -0.793 0.000 1.085 24 L CA 0.836 55.366 54.840 -0.516 0.000 0.755 24 L CB -0.248 41.600 42.059 -0.352 0.000 0.904 24 L HN 0.169 nan 8.230 nan 0.000 0.435 25 I N -0.278 120.055 120.570 -0.395 0.000 2.226 25 I HA -0.297 3.873 4.170 0.000 0.000 0.245 25 I C 2.091 178.076 176.117 -0.220 0.000 1.100 25 I CA 1.137 62.290 61.300 -0.245 0.000 1.374 25 I CB -0.374 37.560 38.000 -0.110 0.000 1.057 25 I HN 0.269 nan 8.210 nan 0.000 0.413 26 D N 0.852 121.136 120.400 -0.193 0.000 2.123 26 D HA -0.199 4.441 4.640 0.000 0.000 0.196 26 D C 2.214 178.430 176.300 -0.141 0.000 0.992 26 D CA 1.108 55.028 54.000 -0.134 0.000 0.833 26 D CB -0.364 40.374 40.800 -0.104 0.000 0.954 26 D HN 0.276 nan 8.370 nan 0.000 0.455 27 L N -0.012 121.071 121.223 -0.234 0.000 1.989 27 L HA -0.227 4.114 4.340 0.000 0.000 0.211 27 L C 2.278 179.113 176.870 -0.058 0.000 1.071 27 L CA 1.471 56.199 54.840 -0.187 0.000 0.749 27 L CB -0.238 41.639 42.059 -0.303 0.000 0.890 27 L HN -0.055 nan 8.230 nan 0.000 0.431 28 F N 0.267 120.147 119.950 -0.116 0.000 2.186 28 F HA -0.153 4.374 4.527 0.000 0.000 0.299 28 F C 2.445 178.091 175.800 -0.258 0.000 1.090 28 F CA 0.729 58.555 58.000 -0.289 0.000 1.307 28 F CB -1.456 37.172 39.000 -0.619 0.000 1.019 28 F HN 0.210 nan 8.300 nan 0.000 0.489 29 N N 0.100 118.798 118.700 -0.004 0.000 2.205 29 N HA -0.152 4.588 4.740 0.000 0.000 0.186 29 N C 1.810 177.370 175.510 0.083 0.000 1.015 29 N CA 1.606 54.677 53.050 0.035 0.000 0.862 29 N CB -0.543 37.931 38.487 -0.022 0.000 0.986 29 N HN 0.339 nan 8.380 nan 0.000 0.429 30 S N -1.684 114.054 115.700 0.064 0.000 2.557 30 S HA 0.158 4.628 4.470 0.000 0.000 0.223 30 S C 0.455 175.114 174.600 0.097 0.000 0.969 30 S CA -0.498 57.735 58.200 0.055 0.000 0.927 30 S CB -0.005 63.206 63.200 0.019 0.000 0.806 30 S HN -0.079 nan 8.310 nan 0.000 0.489 31 T N 2.750 117.403 114.554 0.166 0.000 2.780 31 T HA 0.370 4.720 4.350 0.000 0.000 0.294 31 T C -0.202 174.641 174.700 0.238 0.000 0.949 31 T CA -0.094 62.110 62.100 0.173 0.000 1.074 31 T CB 1.297 70.269 68.868 0.173 0.000 0.910 31 T HN 0.291 nan 8.240 nan 0.000 0.501 32 S N 3.838 119.630 115.700 0.153 0.000 2.439 32 S HA 0.488 4.958 4.470 0.000 0.000 0.282 32 S C -0.238 174.443 174.600 0.135 0.000 1.170 32 S CA -0.776 57.509 58.200 0.142 0.000 1.054 32 S CB -0.348 62.900 63.200 0.079 0.000 0.956 32 S HN 0.532 nan 8.310 nan 0.000 0.490 33 I N 5.430 126.097 120.570 0.162 0.000 2.382 33 I HA 0.378 4.548 4.170 0.000 0.000 0.286 33 I C 0.218 176.376 176.117 0.070 0.000 1.002 33 I CA -0.580 60.775 61.300 0.093 0.000 1.135 33 I CB 1.640 39.653 38.000 0.023 0.000 1.288 33 I HN 0.574 nan 8.210 nan 0.000 0.448 34 N N 4.942 123.708 118.700 0.109 0.000 2.204 34 N HA 0.083 4.824 4.740 0.000 0.000 0.219 34 N C -0.206 175.387 175.510 0.139 0.000 1.151 34 N CA -0.009 53.102 53.050 0.101 0.000 0.867 34 N CB 0.312 38.853 38.487 0.090 0.000 1.043 34 N HN 0.650 nan 8.380 nan 0.000 0.516 35 H N -1.687 117.385 119.070 0.002 0.000 2.907 35 H HA 0.356 4.912 4.556 0.000 0.000 0.361 35 H C -1.289 174.036 175.328 -0.006 0.000 1.194 35 H CA -0.612 55.433 56.048 -0.004 0.000 1.152 35 H CB 1.083 30.833 29.762 -0.020 0.000 1.867 35 H HN -0.250 nan 8.280 nan 0.000 0.561 36 D N 1.134 121.519 120.400 -0.026 0.000 2.344 36 D HA 0.319 4.959 4.640 0.000 0.000 0.253 36 D C -0.904 175.326 176.300 -0.117 0.000 1.255 36 D CA 0.030 53.990 54.000 -0.068 0.000 0.894 36 D CB -0.028 40.787 40.800 0.025 0.000 1.067 36 D HN 0.438 nan 8.370 nan 0.000 0.492 37 V N 3.775 123.543 119.914 -0.243 0.000 2.891 37 V HA 0.363 4.483 4.120 0.000 0.000 0.304 37 V C -1.530 174.435 176.094 -0.216 0.000 1.171 37 V CA -0.812 61.353 62.300 -0.225 0.000 0.943 37 V CB 2.147 33.750 31.823 -0.366 0.000 1.037 37 V HN 0.467 nan 8.190 nan 0.000 0.427 38 Q N 4.973 124.676 119.800 -0.161 0.000 2.322 38 Q HA 0.516 4.856 4.340 0.000 0.000 0.256 38 Q C -0.838 174.935 176.000 -0.379 0.000 0.960 38 Q CA 0.003 55.668 55.803 -0.230 0.000 0.934 38 Q CB 0.807 29.466 28.738 -0.131 0.000 1.200 38 Q HN 0.909 nan 8.270 nan 0.000 0.435 39 C N 3.570 122.523 119.300 -0.578 0.000 2.365 39 C HA 0.801 5.261 4.460 0.000 0.000 0.351 39 C C -0.445 174.115 174.990 -0.716 0.000 1.240 39 C CA -0.837 57.697 59.018 -0.807 0.000 2.062 39 C CB 0.533 27.251 27.740 -1.703 0.000 2.387 39 C HN 0.654 nan 8.230 nan 0.000 0.537 40 V N 3.322 122.952 119.914 -0.472 0.000 2.638 40 V HA 0.480 4.600 4.120 0.000 0.000 0.306 40 V C -0.551 175.427 176.094 -0.193 0.000 1.052 40 V CA -0.454 61.615 62.300 -0.385 0.000 0.885 40 V CB 1.765 33.330 31.823 -0.431 0.000 0.999 40 V HN 0.658 nan 8.190 nan 0.000 0.424 41 V N 3.876 123.745 119.914 -0.075 0.000 2.313 41 V HA 0.675 4.795 4.120 0.000 0.000 0.278 41 V C 0.523 176.630 176.094 0.022 0.000 1.017 41 V CA -0.502 61.797 62.300 -0.002 0.000 0.823 41 V CB 1.509 33.423 31.823 0.152 0.000 1.010 41 V HN 1.001 nan 8.190 nan 0.000 0.443 42 A N 4.430 127.250 122.820 0.001 0.000 2.309 42 A HA 0.758 5.079 4.320 0.000 0.000 0.290 42 A C 0.348 177.976 177.584 0.073 0.000 1.206 42 A CA -0.195 51.863 52.037 0.035 0.000 0.850 42 A CB 0.356 19.353 19.000 -0.006 0.000 1.118 42 A HN 0.757 nan 8.150 nan 0.000 0.523 43 S N 1.111 116.857 115.700 0.076 0.000 2.566 43 S HA 0.695 5.165 4.470 0.000 0.000 0.298 43 S C 0.309 174.923 174.600 0.023 0.000 1.083 43 S CA -0.507 57.737 58.200 0.073 0.000 0.978 43 S CB 1.573 64.806 63.200 0.054 0.000 1.073 43 S HN 0.942 nan 8.310 nan 0.000 0.491 44 T N -0.205 114.369 114.554 0.034 0.000 2.828 44 T HA 0.373 4.723 4.350 0.000 0.000 0.290 44 T C 0.791 175.422 174.700 -0.115 0.000 1.019 44 T CA -0.492 61.539 62.100 -0.114 0.000 1.031 44 T CB -0.084 68.786 68.868 0.003 0.000 1.001 44 T HN 0.303 nan 8.240 nan 0.000 0.531 45 F N 0.173 120.113 119.950 -0.016 0.000 2.120 45 F HA -0.085 4.442 4.527 0.000 0.000 0.300 45 F C 2.717 178.439 175.800 -0.131 0.000 1.095 45 F CA 0.803 58.764 58.000 -0.064 0.000 1.249 45 F CB -1.436 37.520 39.000 -0.073 0.000 0.995 45 F HN 0.411 nan 8.300 nan 0.000 0.480 46 V N -0.537 119.355 119.914 -0.037 0.000 2.759 46 V HA -0.229 3.891 4.120 0.000 0.000 0.256 46 V C 2.046 177.952 176.094 -0.313 0.000 1.080 46 V CA 1.857 64.028 62.300 -0.214 0.000 1.101 46 V CB -0.570 31.064 31.823 -0.314 0.000 0.698 46 V HN 0.390 nan 8.190 nan 0.000 0.477 47 H N -1.320 117.685 119.070 -0.108 0.000 2.551 47 H HA 0.251 4.807 4.556 0.000 0.000 0.271 47 H C 2.039 177.314 175.328 -0.088 0.000 0.984 47 H CA 0.229 56.156 56.048 -0.201 0.000 1.164 47 H CB 0.341 29.806 29.762 -0.495 0.000 1.437 47 H HN 0.377 nan 8.280 nan 0.000 0.550 48 L N 0.275 121.556 121.223 0.096 0.000 2.046 48 L HA -0.160 4.180 4.340 0.000 0.000 0.208 48 L C 2.742 179.792 176.870 0.301 0.000 1.077 48 L CA 1.166 56.131 54.840 0.208 0.000 0.747 48 L CB -0.371 41.831 42.059 0.239 0.000 0.896 48 L HN 0.215 nan 8.230 nan 0.000 0.432 49 A N -0.128 122.808 122.820 0.194 0.000 1.883 49 A HA -0.319 4.001 4.320 0.000 0.000 0.217 49 A C 2.341 180.031 177.584 0.177 0.000 1.186 49 A CA 2.278 54.472 52.037 0.262 0.000 0.624 49 A CB -0.630 18.435 19.000 0.109 0.000 0.822 49 A HN 0.475 nan 8.150 nan 0.000 0.444 50 M N 0.233 119.890 119.600 0.094 0.000 2.080 50 M HA -0.174 4.306 4.480 0.000 0.000 0.260 50 M C 2.317 178.637 176.300 0.033 0.000 1.068 50 M CA 2.672 57.997 55.300 0.042 0.000 1.109 50 M CB -0.485 32.116 32.600 0.002 0.000 1.342 50 M HN 0.605 nan 8.290 nan 0.000 0.405 51 T N -1.408 113.173 114.554 0.044 0.000 2.777 51 T HA -0.197 4.153 4.350 0.000 0.000 0.266 51 T C 1.848 176.579 174.700 0.051 0.000 1.040 51 T CA 1.770 63.893 62.100 0.039 0.000 1.141 51 T CB -0.479 68.417 68.868 0.045 0.000 0.868 51 T HN 0.557 nan 8.240 nan 0.000 0.444 52 K N 0.777 121.223 120.400 0.076 0.000 2.097 52 K HA -0.079 4.241 4.320 0.000 0.000 0.205 52 K C 2.500 179.092 176.600 -0.014 0.000 1.050 52 K CA 1.404 57.686 56.287 -0.008 0.000 0.938 52 K CB -0.165 32.252 32.500 -0.139 0.000 0.718 52 K HN 0.592 nan 8.250 nan 0.000 0.442 53 E N 0.053 120.269 120.200 0.025 0.000 2.150 53 E HA -0.162 4.188 4.350 0.000 0.000 0.193 53 E C 1.643 178.243 176.600 -0.001 0.000 0.985 53 E CA 0.972 57.381 56.400 0.015 0.000 0.814 53 E CB 0.293 30.013 29.700 0.034 0.000 0.752 53 E HN 0.258 nan 8.360 nan 0.000 0.466 54 R N -0.716 119.783 120.500 -0.002 0.000 2.310 54 R HA 0.159 4.499 4.340 0.000 0.000 0.199 54 R C 0.132 176.422 176.300 -0.016 0.000 0.891 54 R CA -0.350 55.742 56.100 -0.014 0.000 1.060 54 R CB 0.374 30.659 30.300 -0.025 0.000 1.188 54 R HN 0.034 nan 8.270 nan 0.000 0.607 55 L N 1.458 122.679 121.223 -0.004 0.000 2.361 55 L HA 0.220 4.560 4.340 0.000 0.000 0.278 55 L C -0.583 176.293 176.870 0.010 0.000 1.113 55 L CA 0.695 55.536 54.840 0.002 0.000 0.849 55 L CB 1.463 43.545 42.059 0.038 0.000 1.155 55 L HN -0.142 nan 8.230 nan 0.000 0.452 56 S N 4.834 120.537 115.700 0.005 0.000 2.461 56 S HA 0.351 4.821 4.470 0.000 0.000 0.216 56 S C -1.485 173.140 174.600 0.041 0.000 1.201 56 S CA -0.555 57.658 58.200 0.022 0.000 1.171 56 S CB -0.329 62.869 63.200 -0.004 0.000 1.169 56 S HN 0.769 nan 8.310 nan 0.000 0.456 57 H N 4.922 123.985 119.070 -0.011 0.000 2.759 57 H HA 0.421 4.978 4.556 0.001 0.000 0.354 57 H C -2.307 173.084 175.328 0.105 0.000 1.074 57 H CA -1.624 54.439 56.048 0.025 0.000 1.226 57 H CB 2.530 32.260 29.762 -0.053 0.000 1.648 57 H HN 0.300 nan 8.280 nan 0.000 0.529 58 P HA -0.071 nan 4.420 nan 0.000 0.222 58 P C 0.470 177.907 177.300 0.228 0.000 1.147 58 P CA 1.052 64.226 63.100 0.123 0.000 0.790 58 P CB 0.526 32.232 31.700 0.010 0.000 0.780 59 K N -1.696 118.992 120.400 0.480 0.000 2.358 59 K HA 0.170 4.490 4.320 0.000 0.000 0.197 59 K C -0.016 176.587 176.600 0.006 0.000 1.025 59 K CA -0.099 56.301 56.287 0.187 0.000 1.104 59 K CB 0.146 32.707 32.500 0.100 0.000 0.855 59 K HN 0.123 nan 8.250 nan 0.000 0.531 60 F N 1.347 121.288 119.950 -0.014 0.000 2.443 60 F HA 0.234 4.761 4.527 0.000 0.000 0.335 60 F C 0.315 176.058 175.800 -0.096 0.000 1.104 60 F CA -1.289 56.653 58.000 -0.097 0.000 1.013 60 F CB 1.388 40.353 39.000 -0.058 0.000 1.136 60 F HN -0.289 nan 8.300 nan 0.000 0.470 61 V N 1.323 121.183 119.914 -0.090 0.000 3.001 61 V HA 0.674 4.794 4.120 0.000 0.000 0.314 61 V C -0.475 175.568 176.094 -0.084 0.000 1.099 61 V CA -1.122 61.107 62.300 -0.118 0.000 0.989 61 V CB 2.056 33.674 31.823 -0.342 0.000 1.040 61 V HN 0.590 nan 8.190 nan 0.000 0.434 62 I N 2.117 122.696 120.570 0.014 0.000 2.428 62 I HA 0.794 4.964 4.170 0.000 0.000 0.296 62 I C 0.454 176.658 176.117 0.145 0.000 0.985 62 I CA -0.327 61.020 61.300 0.080 0.000 1.260 62 I CB 1.691 39.761 38.000 0.117 0.000 1.389 62 I HN 1.014 nan 8.210 nan 0.000 0.484 63 A N 4.229 127.144 122.820 0.159 0.000 2.401 63 A HA 0.900 5.220 4.320 0.000 0.000 0.310 63 A C -0.564 177.141 177.584 0.202 0.000 1.075 63 A CA -0.616 51.571 52.037 0.251 0.000 0.746 63 A CB 1.471 20.610 19.000 0.232 0.000 1.277 63 A HN 0.772 nan 8.150 nan 0.000 0.425 64 A N 0.170 123.131 122.820 0.234 0.000 2.271 64 A HA 0.575 4.896 4.320 0.000 0.000 0.288 64 A C 0.456 178.078 177.584 0.063 0.000 1.094 64 A CA -0.312 51.814 52.037 0.148 0.000 0.828 64 A CB 0.443 19.572 19.000 0.215 0.000 1.091 64 A HN 0.863 nan 8.150 nan 0.000 0.493 65 Q N -0.573 119.202 119.800 -0.043 0.000 2.352 65 Q HA 0.138 4.478 4.340 0.000 0.000 0.212 65 Q C -0.426 175.610 176.000 0.060 0.000 0.888 65 Q CA 0.255 56.032 55.803 -0.043 0.000 0.934 65 Q CB 0.365 29.023 28.738 -0.134 0.000 1.093 65 Q HN 0.721 nan 8.270 nan 0.000 0.523 66 N N -0.645 118.024 118.700 -0.051 0.000 2.745 66 N HA 0.499 5.239 4.740 0.000 0.000 0.256 66 N C -2.198 173.382 175.510 0.116 0.000 1.268 66 N CA -0.362 52.681 53.050 -0.012 0.000 0.887 66 N CB 1.923 40.359 38.487 -0.085 0.000 1.575 66 N HN -0.019 nan 8.380 nan 0.000 0.496 67 A N 0.680 123.550 122.820 0.084 0.000 2.599 67 A HA 0.575 4.895 4.320 0.000 0.000 0.281 67 A C 0.673 178.272 177.584 0.025 0.000 1.137 67 A CA -0.168 51.932 52.037 0.106 0.000 0.767 67 A CB 0.295 19.282 19.000 -0.022 0.000 1.266 67 A HN 0.734 nan 8.150 nan 0.000 0.420 68 G N 1.465 110.296 108.800 0.052 0.000 2.650 68 G HA2 0.259 4.219 3.960 0.000 0.000 0.214 68 G HA3 0.259 4.219 3.960 0.000 0.000 0.214 68 G C 0.350 175.231 174.900 -0.032 0.000 1.136 68 G CA 0.827 45.920 45.100 -0.011 0.000 0.789 68 G HN 1.004 nan 8.290 nan 0.000 0.536 69 N N -3.447 115.234 118.700 -0.031 0.000 3.020 69 N HA 0.517 5.257 4.740 0.000 0.000 0.248 69 N C 0.691 176.180 175.510 -0.035 0.000 1.480 69 N CA -0.114 52.914 53.050 -0.036 0.000 0.874 69 N CB 0.767 39.232 38.487 -0.037 0.000 1.433 69 N HN -0.094 nan 8.380 nan 0.000 0.530 70 A N -0.261 122.542 122.820 -0.029 0.000 1.930 70 A HA -0.125 4.195 4.320 0.000 0.000 0.217 70 A C 1.258 178.837 177.584 -0.008 0.000 1.175 70 A CA 1.828 53.855 52.037 -0.017 0.000 0.627 70 A CB -0.955 18.038 19.000 -0.012 0.000 0.815 70 A HN 0.741 nan 8.150 nan 0.000 0.443 71 D N 0.304 120.692 120.400 -0.020 0.000 2.149 71 D HA 0.052 4.692 4.640 0.000 0.000 0.198 71 D C 1.396 177.677 176.300 -0.031 0.000 0.990 71 D CA 1.150 55.135 54.000 -0.024 0.000 0.839 71 D CB -0.446 40.330 40.800 -0.040 0.000 0.948 71 D HN 0.497 nan 8.370 nan 0.000 0.460 81 A N 0.128 123.029 122.820 0.137 0.000 1.898 81 A HA -0.133 4.188 4.320 0.000 0.000 0.216 81 A C 2.195 179.845 177.584 0.110 0.000 1.181 81 A CA 2.312 54.421 52.037 0.121 0.000 0.620 81 A CB -0.453 18.585 19.000 0.063 0.000 0.819 81 A HN 0.403 nan 8.150 nan 0.000 0.442 82 S N 0.011 115.753 115.700 0.071 0.000 2.368 82 S HA -0.111 4.359 4.470 0.000 0.000 0.225 82 S C 1.825 176.506 174.600 0.135 0.000 1.030 82 S CA 1.452 59.683 58.200 0.052 0.000 0.999 82 S CB -0.480 62.693 63.200 -0.046 0.000 0.844 82 S HN 0.501 nan 8.310 nan 0.000 0.459 83 L N 1.311 122.654 121.223 0.199 0.000 2.017 83 L HA -0.151 4.189 4.340 0.000 0.000 0.208 83 L C 2.636 179.681 176.870 0.291 0.000 1.073 83 L CA 1.403 56.438 54.840 0.326 0.000 0.745 83 L CB -0.438 41.898 42.059 0.461 0.000 0.894 83 L HN 0.271 nan 8.230 nan 0.000 0.432 84 K N -0.000 120.534 120.400 0.223 0.000 2.026 84 K HA -0.211 4.109 4.320 0.000 0.000 0.208 84 K C 1.666 178.287 176.600 0.036 0.000 1.048 84 K CA 1.830 58.113 56.287 -0.007 0.000 0.929 84 K CB -0.028 32.450 32.500 -0.036 0.000 0.713 84 K HN 0.229 nan 8.250 nan 0.000 0.439 85 D N -0.022 120.433 120.400 0.093 0.000 2.178 85 D HA -0.152 4.488 4.640 0.000 0.000 0.201 85 D C 1.344 177.733 176.300 0.148 0.000 0.980 85 D CA 0.759 54.814 54.000 0.092 0.000 0.842 85 D CB -0.138 40.715 40.800 0.089 0.000 0.948 85 D HN 0.191 nan 8.370 nan 0.000 0.472 86 F N 0.232 120.197 119.950 0.024 0.000 2.811 86 F HA 0.214 4.741 4.527 0.001 0.000 0.301 86 F C 1.576 177.396 175.800 0.033 0.000 1.151 86 F CA 0.793 58.812 58.000 0.031 0.000 1.412 86 F CB 0.177 39.205 39.000 0.047 0.000 1.113 86 F HN 0.065 nan 8.300 nan 0.000 0.579 87 G N 0.636 109.428 108.800 -0.014 0.000 2.136 87 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 87 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 87 G C -0.096 174.792 174.900 -0.020 0.000 0.989 87 G CA 0.204 45.255 45.100 -0.082 0.000 0.682 87 G HN 0.232 nan 8.290 nan 0.000 0.522 88 V N 1.391 121.358 119.914 0.089 0.000 2.389 88 V HA 0.335 4.455 4.120 0.000 0.000 0.264 88 V C 0.771 176.908 176.094 0.072 0.000 1.049 88 V CA -0.196 62.215 62.300 0.186 0.000 0.932 88 V CB 1.344 33.377 31.823 0.351 0.000 1.011 88 V HN 0.325 nan 8.190 nan 0.000 0.475 89 N N 3.102 121.866 118.700 0.107 0.000 2.184 89 N HA 0.119 4.859 4.740 0.000 0.000 0.206 89 N C -0.572 175.016 175.510 0.131 0.000 1.151 89 N CA 0.111 53.097 53.050 -0.108 0.000 0.878 89 N CB 0.705 39.200 38.487 0.012 0.000 1.014 89 N HN 0.626 nan 8.380 nan 0.000 0.512 90 W N 0.715 122.145 121.300 0.218 0.000 2.761 90 W HA 0.647 5.307 4.660 -0.000 0.000 0.340 90 W C -0.388 176.342 176.519 0.351 0.000 1.072 90 W CA -0.544 56.968 57.345 0.278 0.000 1.215 90 W CB 1.437 30.982 29.460 0.142 0.000 1.420 90 W HN -0.313 nan 8.180 nan 0.000 0.519 91 I N 1.975 122.797 120.570 0.419 0.000 2.752 91 I HA 0.516 4.686 4.170 0.000 0.000 0.295 91 I C -1.472 174.739 176.117 0.156 0.000 1.219 91 I CA -1.029 60.395 61.300 0.208 0.000 1.030 91 I CB 1.678 39.639 38.000 -0.066 0.000 1.259 91 I HN 0.061 nan 8.210 nan 0.000 0.423 92 V N 7.561 127.556 119.914 0.136 0.000 2.394 92 V HA 0.511 4.631 4.120 0.000 0.000 0.282 92 V C -0.214 175.996 176.094 0.193 0.000 1.031 92 V CA -0.383 62.003 62.300 0.144 0.000 0.881 92 V CB 1.246 33.120 31.823 0.084 0.000 0.982 92 V HN 0.463 nan 8.190 nan 0.000 0.451 93 L N 3.321 124.629 121.223 0.141 0.000 2.370 93 L HA 0.773 5.113 4.340 0.000 0.000 0.266 93 L C 1.023 177.903 176.870 0.015 0.000 1.002 93 L CA -0.456 54.415 54.840 0.052 0.000 0.818 93 L CB 1.996 44.032 42.059 -0.039 0.000 1.325 93 L HN 0.819 nan 8.230 nan 0.000 0.418 94 G N 0.417 109.149 108.800 -0.113 0.000 2.153 94 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 94 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 94 G C 0.319 175.163 174.900 -0.092 0.000 0.994 94 G CA 0.488 45.505 45.100 -0.138 0.000 0.698 94 G HN 0.897 nan 8.290 nan 0.000 0.521 95 H N -0.414 118.660 119.070 0.006 0.000 2.745 95 H HA 0.477 5.033 4.556 0.000 0.000 0.373 95 H C 1.854 177.228 175.328 0.078 0.000 1.226 95 H CA 0.525 56.595 56.048 0.037 0.000 1.435 95 H CB 0.415 30.194 29.762 0.028 0.000 1.461 95 H HN 0.444 nan 8.280 nan 0.000 0.616 96 S N 0.209 116.066 115.700 0.263 0.000 2.383 96 S HA -0.278 4.192 4.470 0.000 0.000 0.229 96 S C 1.727 176.517 174.600 0.316 0.000 1.030 96 S CA 1.405 59.823 58.200 0.364 0.000 1.002 96 S CB -0.514 62.873 63.200 0.313 0.000 0.829 96 S HN 0.782 nan 8.310 nan 0.000 0.467 97 E N 1.091 121.451 120.200 0.266 0.000 2.085 97 E HA -0.215 4.135 4.350 0.000 0.000 0.194 97 E C 2.269 179.007 176.600 0.229 0.000 0.994 97 E CA 1.098 57.645 56.400 0.245 0.000 0.801 97 E CB -0.007 29.860 29.700 0.278 0.000 0.743 97 E HN 0.352 nan 8.360 nan 0.000 0.453 98 R N 0.407 120.904 120.500 -0.005 0.000 2.073 98 R HA -0.084 4.256 4.340 0.000 0.000 0.234 98 R C 2.377 178.623 176.300 -0.090 0.000 1.134 98 R CA 1.364 57.433 56.100 -0.053 0.000 0.952 98 R CB -0.834 29.246 30.300 -0.367 0.000 0.850 98 R HN 0.271 nan 8.270 nan 0.000 0.433 99 R N -1.032 119.308 120.500 -0.267 0.000 2.073 99 R HA -0.080 4.260 4.340 0.000 0.000 0.229 99 R C 1.975 177.869 176.300 -0.676 0.000 1.120 99 R CA 1.589 57.325 56.100 -0.606 0.000 0.967 99 R CB -0.140 29.585 30.300 -0.959 0.000 0.862 99 R HN 0.307 nan 8.270 nan 0.000 0.436 100 W N -1.929 119.391 121.300 0.032 0.000 2.907 100 W HA 0.144 4.804 4.660 0.000 0.000 0.271 100 W C 1.687 178.211 176.519 0.009 0.000 1.253 100 W CA -0.567 56.788 57.345 0.017 0.000 1.501 100 W CB -0.045 29.427 29.460 0.019 0.000 1.047 100 W HN 0.037 nan 8.180 nan 0.000 0.610 101 Y N -1.573 118.747 120.300 0.034 0.000 2.353 101 Y HA 0.002 4.552 4.550 0.000 0.000 0.294 101 Y C 1.656 177.396 175.900 -0.266 0.000 1.135 101 Y CA 1.277 59.284 58.100 -0.156 0.000 1.176 101 Y CB -0.413 37.868 38.460 -0.297 0.000 1.124 101 Y HN -0.153 nan 8.280 nan 0.000 0.537 102 Y N 0.234 120.585 120.300 0.086 0.000 2.482 102 Y HA 0.285 4.836 4.550 0.000 0.000 0.270 102 Y C 1.817 177.658 175.900 -0.098 0.000 1.152 102 Y CA 0.380 58.483 58.100 0.003 0.000 1.292 102 Y CB 0.162 38.664 38.460 0.071 0.000 1.070 102 Y HN 0.264 nan 8.280 nan 0.000 0.528 103 G N 0.924 109.710 108.800 -0.024 0.000 2.176 103 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 103 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 103 G C -0.179 174.652 174.900 -0.116 0.000 1.024 103 G CA 0.007 45.045 45.100 -0.103 0.000 0.755 103 G HN 0.421 nan 8.290 nan 0.000 0.507 104 E N 1.676 121.804 120.200 -0.121 0.000 2.415 104 E HA 0.304 4.654 4.350 0.000 0.000 0.260 104 E C 1.405 177.888 176.600 -0.196 0.000 1.016 104 E CA 0.636 56.952 56.400 -0.140 0.000 0.924 104 E CB 0.411 30.024 29.700 -0.146 0.000 0.961 104 E HN 0.549 nan 8.360 nan 0.000 0.459 105 T N 1.105 115.570 114.554 -0.148 0.000 2.766 105 T HA 0.047 4.397 4.350 0.000 0.000 0.295 105 T C 1.152 175.769 174.700 -0.138 0.000 1.024 105 T CA -0.808 61.205 62.100 -0.145 0.000 1.018 105 T CB 0.662 69.473 68.868 -0.095 0.000 1.002 105 T HN 0.269 nan 8.240 nan 0.000 0.532 106 N N 0.965 119.593 118.700 -0.120 0.000 2.091 106 N HA -0.141 4.599 4.740 0.000 0.000 0.193 106 N C 1.685 177.149 175.510 -0.076 0.000 1.021 106 N CA 1.596 54.590 53.050 -0.094 0.000 0.862 106 N CB -0.519 37.927 38.487 -0.068 0.000 1.018 106 N HN 0.697 nan 8.380 nan 0.000 0.429 107 E N 0.364 120.525 120.200 -0.065 0.000 2.107 107 E HA 0.059 4.409 4.350 0.000 0.000 0.191 107 E C 2.115 178.679 176.600 -0.060 0.000 0.982 107 E CA 0.318 56.688 56.400 -0.051 0.000 0.809 107 E CB -0.202 29.475 29.700 -0.038 0.000 0.756 107 E HN 0.377 nan 8.360 nan 0.000 0.459 108 I N -0.125 120.402 120.570 -0.072 0.000 2.202 108 I HA -0.244 3.927 4.170 0.000 0.000 0.242 108 I C 2.008 178.072 176.117 -0.088 0.000 1.091 108 I CA 0.671 61.925 61.300 -0.076 0.000 1.368 108 I CB -0.147 37.804 38.000 -0.081 0.000 1.058 108 I HN -0.007 nan 8.210 nan 0.000 0.410 109 V N 0.997 120.850 119.914 -0.102 0.000 2.287 109 V HA -0.331 3.789 4.120 0.000 0.000 0.248 109 V C 2.710 178.747 176.094 -0.095 0.000 1.053 109 V CA 2.083 64.319 62.300 -0.107 0.000 1.027 109 V CB -1.145 30.608 31.823 -0.117 0.000 0.646 109 V HN 0.511 nan 8.190 nan 0.000 0.447 110 A N -0.124 122.646 122.820 -0.083 0.000 1.908 110 A HA -0.268 4.052 4.320 0.000 0.000 0.218 110 A C 1.995 179.534 177.584 -0.074 0.000 1.181 110 A CA 2.117 54.108 52.037 -0.076 0.000 0.627 110 A CB -0.659 18.309 19.000 -0.052 0.000 0.818 110 A HN 0.549 nan 8.150 nan 0.000 0.445 111 D N -0.322 120.039 120.400 -0.066 0.000 2.144 111 D HA -0.106 4.534 4.640 0.000 0.000 0.199 111 D C 1.941 178.196 176.300 -0.075 0.000 0.984 111 D CA 1.339 55.302 54.000 -0.061 0.000 0.834 111 D CB -0.243 40.525 40.800 -0.052 0.000 0.955 111 D HN 0.503 nan 8.370 nan 0.000 0.465 112 K N 0.256 120.603 120.400 -0.088 0.000 2.057 112 K HA -0.062 4.258 4.320 0.000 0.000 0.207 112 K C 2.175 178.701 176.600 -0.123 0.000 1.049 112 K CA 0.535 56.758 56.287 -0.106 0.000 0.931 112 K CB -0.042 32.391 32.500 -0.112 0.000 0.714 112 K HN -0.025 nan 8.250 nan 0.000 0.440 113 V N 1.362 121.205 119.914 -0.119 0.000 2.295 113 V HA -0.270 3.850 4.120 0.000 0.000 0.246 113 V C 2.343 178.359 176.094 -0.129 0.000 1.049 113 V CA 2.092 64.311 62.300 -0.135 0.000 1.024 113 V CB -0.700 31.034 31.823 -0.150 0.000 0.648 113 V HN 0.372 nan 8.190 nan 0.000 0.447 114 A N -0.009 122.745 122.820 -0.110 0.000 1.908 114 A HA -0.157 4.163 4.320 0.000 0.000 0.218 114 A C 2.424 179.968 177.584 -0.065 0.000 1.181 114 A CA 2.285 54.269 52.037 -0.087 0.000 0.627 114 A CB -0.845 18.116 19.000 -0.064 0.000 0.818 114 A HN 0.583 nan 8.150 nan 0.000 0.445 115 A N -0.227 122.553 122.820 -0.067 0.000 1.902 115 A HA 0.167 4.488 4.320 0.000 0.000 0.217 115 A C 2.526 180.083 177.584 -0.045 0.000 1.181 115 A CA 2.145 54.152 52.037 -0.051 0.000 0.623 115 A CB -1.060 17.904 19.000 -0.059 0.000 0.818 115 A HN 1.075 nan 8.150 nan 0.000 0.443 116 A N -0.516 122.239 122.820 -0.108 0.000 1.877 116 A HA -0.027 4.293 4.320 0.000 0.000 0.216 116 A C 2.238 179.871 177.584 0.080 0.000 1.186 116 A CA 1.844 53.802 52.037 -0.132 0.000 0.620 116 A CB -1.058 17.741 19.000 -0.335 0.000 0.822 116 A HN 0.406 nan 8.150 nan 0.000 0.443 117 V N -0.021 119.888 119.914 -0.007 0.000 2.287 117 V HA -0.306 3.814 4.120 0.000 0.000 0.248 117 V C 3.077 179.183 176.094 0.021 0.000 1.053 117 V CA 2.092 64.386 62.300 -0.011 0.000 1.027 117 V CB -1.318 30.454 31.823 -0.086 0.000 0.646 117 V HN 0.638 nan 8.190 nan 0.000 0.447 118 A N -0.550 122.279 122.820 0.015 0.000 1.908 118 A HA -0.218 4.102 4.320 0.000 0.000 0.218 118 A C 2.281 179.897 177.584 0.052 0.000 1.181 118 A CA 2.298 54.348 52.037 0.022 0.000 0.627 118 A CB -0.615 18.392 19.000 0.011 0.000 0.818 118 A HN 0.526 nan 8.150 nan 0.000 0.445 119 S N -1.501 114.269 115.700 0.115 0.000 2.650 119 S HA 0.363 4.833 4.470 0.000 0.000 0.219 119 S C 1.281 175.953 174.600 0.120 0.000 0.960 119 S CA 0.820 59.120 58.200 0.165 0.000 0.925 119 S CB -0.101 63.277 63.200 0.298 0.000 0.775 119 S HN 1.645 nan 8.310 nan 0.000 0.525 120 G N 0.831 109.675 108.800 0.074 0.000 2.141 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 120 G C -0.059 174.767 174.900 -0.123 0.000 0.984 120 G CA -0.533 44.539 45.100 -0.048 0.000 0.660 120 G HN 0.420 nan 8.290 nan 0.000 0.525 121 F N 0.856 120.745 119.950 -0.103 0.000 2.382 121 F HA 0.679 5.207 4.527 0.001 0.000 0.331 121 F C 1.202 176.825 175.800 -0.295 0.000 1.121 121 F CA -0.651 57.254 58.000 -0.159 0.000 1.183 121 F CB 0.766 39.703 39.000 -0.105 0.000 1.207 121 F HN -0.084 nan 8.300 nan 0.000 0.555 122 M N 3.028 122.401 119.600 -0.379 0.000 2.185 122 M HA 0.287 4.768 4.480 0.000 0.000 0.357 122 M C -0.740 175.283 176.300 -0.460 0.000 1.260 122 M CA -0.319 54.528 55.300 -0.755 0.000 1.124 122 M CB 0.858 32.251 32.600 -2.012 0.000 1.600 122 M HN 0.160 nan 8.290 nan 0.000 0.467 123 V N 5.431 125.169 119.914 -0.295 0.000 2.495 123 V HA 0.486 4.606 4.120 0.000 0.000 0.298 123 V C -0.016 176.054 176.094 -0.040 0.000 1.031 123 V CA -0.662 61.573 62.300 -0.108 0.000 0.871 123 V CB 2.145 33.898 31.823 -0.116 0.000 0.988 123 V HN 0.680 nan 8.190 nan 0.000 0.432 124 I N 4.404 125.026 120.570 0.086 0.000 2.306 124 I HA 0.563 4.733 4.170 0.000 0.000 0.288 124 I C 0.530 176.693 176.117 0.077 0.000 1.036 124 I CA -0.194 61.182 61.300 0.127 0.000 1.221 124 I CB 1.265 39.392 38.000 0.213 0.000 1.385 124 I HN 0.690 nan 8.210 nan 0.000 0.472 125 A N 6.400 129.242 122.820 0.037 0.000 2.260 125 A HA 0.563 4.883 4.320 0.000 0.000 0.308 125 A C -0.420 177.191 177.584 0.044 0.000 1.254 125 A CA -0.371 51.674 52.037 0.013 0.000 0.874 125 A CB 0.425 19.396 19.000 -0.048 0.000 1.153 125 A HN 0.771 nan 8.150 nan 0.000 0.527 126 C N 3.274 122.606 119.300 0.053 0.000 2.341 126 C HA 0.767 5.227 4.460 0.000 0.000 0.338 126 C C 0.333 175.362 174.990 0.064 0.000 1.257 126 C CA -0.446 58.616 59.018 0.074 0.000 1.883 126 C CB -0.542 27.259 27.740 0.102 0.000 2.334 126 C HN 0.770 nan 8.230 nan 0.000 0.524 127 I N 0.459 121.089 120.570 0.100 0.000 2.969 127 I HA 1.020 5.190 4.170 0.000 0.000 0.307 127 I C -0.240 175.993 176.117 0.193 0.000 1.149 127 I CA -0.469 60.909 61.300 0.130 0.000 1.008 127 I CB 2.330 40.395 38.000 0.108 0.000 1.232 127 I HN 0.832 nan 8.210 nan 0.000 0.435 128 G N 2.644 111.592 108.800 0.246 0.000 2.376 128 G HA2 0.370 4.331 3.960 0.000 0.000 0.302 128 G HA3 0.370 4.331 3.960 0.000 0.000 0.302 128 G C -2.024 173.072 174.900 0.327 0.000 1.586 128 G CA -0.625 44.620 45.100 0.241 0.000 0.907 128 G HN 1.008 nan 8.290 nan 0.000 0.655 129 E N -0.082 120.323 120.200 0.341 0.000 2.235 129 E HA 0.730 5.080 4.350 0.000 0.000 0.265 129 E C 0.308 177.016 176.600 0.181 0.000 0.940 129 E CA -0.297 56.273 56.400 0.283 0.000 0.819 129 E CB 1.614 31.463 29.700 0.248 0.000 1.206 129 E HN 0.824 nan 8.360 nan 0.000 0.409 130 T N -0.683 113.882 114.554 0.018 0.000 2.788 130 T HA 0.178 4.529 4.350 0.000 0.000 0.280 130 T C 1.186 175.925 174.700 0.065 0.000 0.984 130 T CA -0.660 61.375 62.100 -0.109 0.000 0.972 130 T CB 0.690 69.385 68.868 -0.289 0.000 1.039 130 T HN 0.399 nan 8.240 nan 0.000 0.530 131 L N 0.455 121.718 121.223 0.068 0.000 2.093 131 L HA 0.028 4.368 4.340 0.000 0.000 0.208 131 L C 2.914 179.799 176.870 0.024 0.000 1.085 131 L CA 1.753 56.658 54.840 0.108 0.000 0.755 131 L CB -1.136 40.990 42.059 0.112 0.000 0.904 131 L HN 0.949 nan 8.230 nan 0.000 0.435 132 Q N -0.440 119.362 119.800 0.004 0.000 2.061 132 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 132 Q C 1.988 177.990 176.000 0.004 0.000 0.984 132 Q CA 2.244 58.049 55.803 0.002 0.000 0.846 132 Q CB -0.119 28.622 28.738 0.005 0.000 0.902 132 Q HN 0.655 nan 8.270 nan 0.000 0.421 133 E N 0.054 120.263 120.200 0.015 0.000 2.051 133 E HA -0.221 4.130 4.350 0.000 0.000 0.192 133 E C 2.151 178.743 176.600 -0.013 0.000 0.991 133 E CA 1.207 57.622 56.400 0.024 0.000 0.799 133 E CB -0.137 29.603 29.700 0.067 0.000 0.748 133 E HN 0.271 nan 8.360 nan 0.000 0.449 134 R N 1.125 121.594 120.500 -0.051 0.000 2.066 134 R HA -0.145 4.195 4.340 0.000 0.000 0.232 134 R C 1.875 178.093 176.300 -0.138 0.000 1.131 134 R CA 1.514 57.519 56.100 -0.157 0.000 0.955 134 R CB 0.037 30.112 30.300 -0.375 0.000 0.851 134 R HN 0.136 nan 8.270 nan 0.000 0.432 135 E N 0.011 120.153 120.200 -0.096 0.000 2.274 135 E HA -0.090 4.260 4.350 0.000 0.000 0.194 135 E C 1.235 177.807 176.600 -0.047 0.000 0.996 135 E CA 1.198 57.554 56.400 -0.072 0.000 0.840 135 E CB 0.198 29.873 29.700 -0.042 0.000 0.772 135 E HN 0.403 nan 8.360 nan 0.000 0.491 136 S N -0.795 114.885 115.700 -0.034 0.000 2.660 136 S HA 0.242 4.712 4.470 0.000 0.000 0.227 136 S C 1.305 175.893 174.600 -0.020 0.000 0.948 136 S CA 0.155 58.343 58.200 -0.019 0.000 0.948 136 S CB 0.479 63.676 63.200 -0.005 0.000 0.779 136 S HN 0.289 nan 8.310 nan 0.000 0.487 137 G N 1.624 110.402 108.800 -0.036 0.000 2.147 137 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 137 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 137 G C 0.456 175.344 174.900 -0.020 0.000 1.005 137 G CA 0.194 45.274 45.100 -0.033 0.000 0.713 137 G HN 0.579 nan 8.290 nan 0.000 0.515 138 R N -0.470 120.021 120.500 -0.015 0.000 2.586 138 R HA 0.281 4.621 4.340 0.000 0.000 0.336 138 R C 2.098 178.407 176.300 0.015 0.000 1.060 138 R CA 0.477 56.581 56.100 0.007 0.000 1.079 138 R CB 0.059 30.371 30.300 0.021 0.000 1.317 138 R HN 0.271 nan 8.270 nan 0.000 0.568 139 T N 0.912 115.462 114.554 -0.007 0.000 2.635 139 T HA -0.251 4.099 4.350 0.000 0.000 0.267 139 T C 2.001 176.720 174.700 0.032 0.000 1.040 139 T CA 1.978 64.086 62.100 0.013 0.000 1.156 139 T CB -0.074 68.773 68.868 -0.035 0.000 0.863 139 T HN 0.438 nan 8.240 nan 0.000 0.430 140 A N 0.611 123.441 122.820 0.016 0.000 1.855 140 A HA -0.032 4.288 4.320 0.000 0.000 0.215 140 A C 2.576 180.178 177.584 0.029 0.000 1.191 140 A CA 1.608 53.660 52.037 0.024 0.000 0.613 140 A CB -1.244 17.775 19.000 0.031 0.000 0.829 140 A HN 0.338 nan 8.150 nan 0.000 0.442 141 V N -0.190 119.745 119.914 0.035 0.000 2.332 141 V HA -0.205 3.916 4.120 0.000 0.000 0.248 141 V C 2.420 178.531 176.094 0.029 0.000 1.055 141 V CA 2.456 64.779 62.300 0.037 0.000 1.038 141 V CB -0.396 31.451 31.823 0.040 0.000 0.651 141 V HN 0.324 nan 8.190 nan 0.000 0.450 142 V N -0.406 119.534 119.914 0.044 0.000 2.244 142 V HA -0.181 3.939 4.120 0.000 0.000 0.244 142 V C 2.468 178.594 176.094 0.052 0.000 1.042 142 V CA 2.135 64.474 62.300 0.065 0.000 1.006 142 V CB -0.463 31.425 31.823 0.107 0.000 0.641 142 V HN 0.431 nan 8.190 nan 0.000 0.446 143 V N 0.020 119.973 119.914 0.066 0.000 2.343 143 V HA -0.241 3.880 4.120 0.000 0.000 0.247 143 V C 2.252 178.292 176.094 -0.089 0.000 1.051 143 V CA 1.932 64.266 62.300 0.057 0.000 1.036 143 V CB -0.584 31.307 31.823 0.114 0.000 0.654 143 V HN 0.448 nan 8.190 nan 0.000 0.451 144 L N -0.631 120.503 121.223 -0.148 0.000 2.240 144 L HA -0.086 4.254 4.340 0.000 0.000 0.211 144 L C 2.531 179.160 176.870 -0.402 0.000 1.106 144 L CA 1.349 55.943 54.840 -0.410 0.000 0.793 144 L CB -0.935 40.946 42.059 -0.297 0.000 0.927 144 L HN 0.325 nan 8.230 nan 0.000 0.446 145 T N -0.695 113.764 114.554 -0.158 0.000 2.821 145 T HA -0.180 4.171 4.350 0.000 0.000 0.267 145 T C 1.916 176.549 174.700 -0.113 0.000 1.046 145 T CA 1.159 63.204 62.100 -0.091 0.000 1.139 145 T CB -0.084 68.775 68.868 -0.015 0.000 0.871 145 T HN 0.376 nan 8.240 nan 0.000 0.454 146 Q N 0.246 119.984 119.800 -0.104 0.000 2.050 146 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 146 Q C 2.335 178.250 176.000 -0.142 0.000 0.980 146 Q CA 1.256 57.006 55.803 -0.089 0.000 0.840 146 Q CB -0.265 28.452 28.738 -0.035 0.000 0.898 146 Q HN 0.472 nan 8.270 nan 0.000 0.424 147 I N 0.201 120.617 120.570 -0.256 0.000 2.439 147 I HA -0.198 3.972 4.170 0.000 0.000 0.251 147 I C 2.088 177.991 176.117 -0.357 0.000 1.139 147 I CA 0.676 61.790 61.300 -0.309 0.000 1.438 147 I CB -0.110 37.659 38.000 -0.384 0.000 1.085 147 I HN 0.157 nan 8.210 nan 0.000 0.427 148 A N 0.845 123.369 122.820 -0.493 0.000 1.940 148 A HA -0.231 4.089 4.320 0.000 0.000 0.219 148 A C 2.461 180.084 177.584 0.064 0.000 1.176 148 A CA 1.860 53.842 52.037 -0.091 0.000 0.631 148 A CB -0.918 18.124 19.000 0.070 0.000 0.814 148 A HN 0.548 nan 8.150 nan 0.000 0.446 149 A N -0.252 122.562 122.820 -0.010 0.000 1.902 149 A HA -0.071 4.249 4.320 0.000 0.000 0.217 149 A C 2.123 179.712 177.584 0.009 0.000 1.181 149 A CA 1.536 53.576 52.037 0.005 0.000 0.623 149 A CB -0.561 18.422 19.000 -0.028 0.000 0.818 149 A HN 0.499 nan 8.150 nan 0.000 0.443 150 I N -0.289 120.273 120.570 -0.014 0.000 2.202 150 I HA -0.258 3.912 4.170 0.000 0.000 0.242 150 I C 2.968 179.102 176.117 0.027 0.000 1.091 150 I CA 1.084 62.362 61.300 -0.037 0.000 1.368 150 I CB -0.299 37.648 38.000 -0.089 0.000 1.058 150 I HN 0.338 nan 8.210 nan 0.000 0.410 151 A N 0.397 123.335 122.820 0.197 0.000 1.940 151 A HA -0.279 4.041 4.320 0.000 0.000 0.219 151 A C 2.342 180.098 177.584 0.286 0.000 1.176 151 A CA 1.876 54.175 52.037 0.438 0.000 0.631 151 A CB -0.585 18.883 19.000 0.779 0.000 0.814 151 A HN 0.353 nan 8.150 nan 0.000 0.446 152 K N -0.573 119.947 120.400 0.200 0.000 2.152 152 K HA -0.150 4.170 4.320 0.000 0.000 0.206 152 K C 0.963 177.616 176.600 0.090 0.000 1.048 152 K CA 1.372 57.742 56.287 0.138 0.000 0.933 152 K CB 0.026 32.588 32.500 0.103 0.000 0.721 152 K HN 0.189 nan 8.250 nan 0.000 0.447 153 K N 0.242 120.676 120.400 0.057 0.000 2.374 153 K HA 0.191 4.511 4.320 0.000 0.000 0.196 153 K C 0.057 176.659 176.600 0.004 0.000 1.023 153 K CA 0.174 56.472 56.287 0.017 0.000 1.103 153 K CB 0.396 32.887 32.500 -0.015 0.000 0.848 153 K HN 0.153 nan 8.250 nan 0.000 0.528 154 L N 0.716 121.959 121.223 0.034 0.000 2.333 154 L HA 0.389 4.729 4.340 0.000 0.000 0.269 154 L C 0.111 177.053 176.870 0.121 0.000 1.010 154 L CA -0.895 53.953 54.840 0.015 0.000 0.818 154 L CB 1.948 43.928 42.059 -0.131 0.000 1.306 154 L HN -0.206 nan 8.230 nan 0.000 0.430 155 K N 0.625 121.088 120.400 0.105 0.000 2.106 155 K HA 0.255 4.575 4.320 0.000 0.000 0.246 155 K C 0.545 177.303 176.600 0.264 0.000 0.987 155 K CA -0.734 55.643 56.287 0.150 0.000 0.904 155 K CB 1.822 34.376 32.500 0.089 0.000 1.071 155 K HN 0.419 nan 8.250 nan 0.000 0.453 156 K N 1.267 121.812 120.400 0.242 0.000 2.074 156 K HA -0.222 4.098 4.320 0.000 0.000 0.209 156 K C 1.758 178.526 176.600 0.280 0.000 1.048 156 K CA 1.858 58.306 56.287 0.269 0.000 0.926 156 K CB -0.194 32.365 32.500 0.098 0.000 0.713 156 K HN 0.711 nan 8.250 nan 0.000 0.444 157 A N 1.471 124.391 122.820 0.166 0.000 2.024 157 A HA -0.177 4.143 4.320 0.000 0.000 0.220 157 A C 1.442 179.101 177.584 0.125 0.000 1.164 157 A CA 1.919 54.030 52.037 0.124 0.000 0.643 157 A CB -0.382 18.662 19.000 0.073 0.000 0.806 157 A HN 0.405 nan 8.150 nan 0.000 0.451 158 D N -1.413 119.058 120.400 0.118 0.000 2.310 158 D HA -0.127 4.513 4.640 0.000 0.000 0.212 158 D C 1.272 177.547 176.300 -0.042 0.000 0.965 158 D CA 0.643 54.641 54.000 -0.003 0.000 0.879 158 D CB -0.329 40.417 40.800 -0.090 0.000 0.921 158 D HN 0.760 nan 8.370 nan 0.000 0.510 159 W N 1.652 122.961 121.300 0.015 0.000 2.525 159 W HA 0.052 4.712 4.660 0.000 0.000 0.259 159 W C 2.373 178.897 176.519 0.009 0.000 1.253 159 W CA 0.686 58.043 57.345 0.020 0.000 1.262 159 W CB -0.266 29.216 29.460 0.037 0.000 1.122 159 W HN -0.069 nan 8.180 nan 0.000 0.607 160 A N -0.016 122.908 122.820 0.173 0.000 2.121 160 A HA -0.108 4.212 4.320 0.000 0.000 0.218 160 A C 1.806 179.399 177.584 0.015 0.000 1.154 160 A CA 1.142 53.236 52.037 0.096 0.000 0.679 160 A CB -0.240 18.803 19.000 0.072 0.000 0.795 160 A HN 0.020 nan 8.150 nan 0.000 0.458 161 K N -0.450 119.926 120.400 -0.040 0.000 2.373 161 K HA 0.308 4.628 4.320 0.000 0.000 0.202 161 K C -0.392 176.098 176.600 -0.182 0.000 1.025 161 K CA 0.122 56.328 56.287 -0.135 0.000 1.115 161 K CB 0.520 32.941 32.500 -0.131 0.000 0.858 161 K HN 0.265 nan 8.250 nan 0.000 0.525 162 V N 1.434 121.271 119.914 -0.128 0.000 2.581 162 V HA 0.411 4.531 4.120 0.000 0.000 0.303 162 V C -0.167 175.922 176.094 -0.009 0.000 1.041 162 V CA -0.933 61.279 62.300 -0.148 0.000 0.907 162 V CB 2.297 33.910 31.823 -0.349 0.000 0.994 162 V HN -0.214 nan 8.190 nan 0.000 0.442 163 V N 4.909 124.828 119.914 0.009 0.000 2.709 163 V HA 0.531 4.652 4.120 0.000 0.000 0.308 163 V C -0.606 175.549 176.094 0.101 0.000 1.062 163 V CA -0.599 61.765 62.300 0.107 0.000 0.901 163 V CB 2.121 34.046 31.823 0.169 0.000 1.003 163 V HN 0.575 nan 8.190 nan 0.000 0.425 164 I N 3.166 123.814 120.570 0.131 0.000 2.437 164 I HA 0.750 4.920 4.170 0.000 0.000 0.298 164 I C 0.372 176.553 176.117 0.107 0.000 0.984 164 I CA -0.359 61.007 61.300 0.110 0.000 1.214 164 I CB 1.689 39.763 38.000 0.123 0.000 1.365 164 I HN 0.762 nan 8.210 nan 0.000 0.469 165 A N 6.114 128.997 122.820 0.105 0.000 2.330 165 A HA 0.491 4.811 4.320 0.000 0.000 0.313 165 A C -1.386 176.282 177.584 0.139 0.000 1.124 165 A CA -0.502 51.606 52.037 0.119 0.000 0.774 165 A CB 0.885 19.950 19.000 0.108 0.000 1.198 165 A HN 0.570 nan 8.150 nan 0.000 0.465 166 Y N 2.066 122.373 120.300 0.013 0.000 2.404 166 Y HA 0.423 4.973 4.550 0.000 0.000 0.344 166 Y C -0.091 175.840 175.900 0.052 0.000 0.970 166 Y CA -0.389 57.742 58.100 0.052 0.000 1.180 166 Y CB 0.757 39.251 38.460 0.057 0.000 1.138 166 Y HN 0.675 nan 8.280 nan 0.000 0.510 167 E N 8.924 128.889 120.200 -0.392 0.000 2.055 167 E HA 0.213 4.563 4.350 0.000 0.000 0.274 167 E C -2.488 173.706 176.600 -0.676 0.000 0.949 167 E CA -2.248 53.887 56.400 -0.441 0.000 0.775 167 E CB 0.894 30.496 29.700 -0.165 0.000 1.097 167 E HN 0.461 nan 8.360 nan 0.000 0.404 168 P HA -0.033 nan 4.420 nan 0.000 0.244 168 P C 1.014 177.885 177.300 -0.714 0.000 1.769 168 P CA 0.038 62.664 63.100 -0.790 0.000 1.102 168 P CB 0.142 31.404 31.700 -0.731 0.000 1.937 169 V N 0.682 120.363 119.914 -0.389 0.000 2.913 169 V HA -0.131 3.989 4.120 0.000 0.000 0.260 169 V C 2.033 177.949 176.094 -0.297 0.000 1.098 169 V CA 0.536 62.622 62.300 -0.355 0.000 1.121 169 V CB -1.604 29.979 31.823 -0.401 0.000 0.714 169 V HN 0.429 nan 8.190 nan 0.000 0.487 170 W N 1.354 122.550 121.300 -0.173 0.000 2.350 170 W HA -0.064 4.596 4.660 0.000 0.000 0.289 170 W C 2.016 178.490 176.519 -0.075 0.000 1.215 170 W CA 1.623 58.900 57.345 -0.113 0.000 1.236 170 W CB -1.185 28.251 29.460 -0.041 0.000 1.130 170 W HN 0.417 nan 8.180 nan 0.000 0.541 171 A N 1.257 123.615 122.820 -0.769 0.000 1.901 171 A HA 0.068 4.388 4.320 0.000 0.000 0.210 171 A C 2.144 179.500 177.584 -0.379 0.000 1.208 171 A CA 1.062 52.686 52.037 -0.688 0.000 0.644 171 A CB -0.873 17.386 19.000 -1.235 0.000 0.863 171 A HN 0.185 nan 8.150 nan 0.000 0.454 172 I N 0.294 120.623 120.570 -0.403 0.000 2.163 172 I HA -0.214 3.956 4.170 0.000 0.000 0.243 172 I C 2.526 178.531 176.117 -0.186 0.000 1.085 172 I CA 1.461 62.604 61.300 -0.262 0.000 1.347 172 I CB -0.442 37.406 38.000 -0.254 0.000 1.044 172 I HN 0.377 nan 8.210 nan 0.000 0.408 173 G N -0.639 108.045 108.800 -0.194 0.000 2.650 173 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 173 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 173 G C 1.402 176.241 174.900 -0.101 0.000 1.136 173 G CA 1.126 46.138 45.100 -0.147 0.000 0.789 173 G HN 0.478 nan 8.290 nan 0.000 0.536 174 T N -4.321 110.179 114.554 -0.090 0.000 3.091 174 T HA 0.422 4.772 4.350 0.000 0.000 0.277 174 T C 1.467 176.146 174.700 -0.036 0.000 0.996 174 T CA 0.841 62.915 62.100 -0.044 0.000 0.897 174 T CB 0.433 69.300 68.868 -0.002 0.000 1.109 174 T HN 1.196 nan 8.240 nan 0.000 0.534 175 G N 1.596 110.360 108.800 -0.061 0.000 2.160 175 G HA2 -0.208 3.753 3.960 0.000 0.000 0.244 175 G HA3 -0.208 3.753 3.960 0.000 0.000 0.244 175 G C -0.277 174.600 174.900 -0.037 0.000 1.022 175 G CA 0.080 45.151 45.100 -0.048 0.000 0.741 175 G HN 0.716 nan 8.290 nan 0.000 0.508 176 K N -0.878 119.486 120.400 -0.060 0.000 2.221 176 K HA 0.742 5.062 4.320 0.000 0.000 0.243 176 K C -0.320 176.226 176.600 -0.091 0.000 0.968 176 K CA -1.002 55.262 56.287 -0.039 0.000 0.846 176 K CB 2.806 35.317 32.500 0.018 0.000 1.141 176 K HN 0.037 nan 8.250 nan 0.000 0.434 177 V N 1.954 121.846 119.914 -0.035 0.000 2.378 177 V HA 0.368 4.488 4.120 0.000 0.000 0.288 177 V C -0.200 175.910 176.094 0.026 0.000 1.016 177 V CA -0.967 61.319 62.300 -0.024 0.000 0.840 177 V CB 1.251 33.081 31.823 0.012 0.000 0.994 177 V HN 0.938 nan 8.190 nan 0.000 0.431 178 A N 4.006 126.836 122.820 0.017 0.000 2.407 178 A HA 0.589 4.909 4.320 0.000 0.000 0.248 178 A C 0.810 178.483 177.584 0.148 0.000 1.082 178 A CA 0.177 52.313 52.037 0.166 0.000 0.785 178 A CB 0.245 19.390 19.000 0.243 0.000 1.020 178 A HN 0.991 nan 8.150 nan 0.000 0.489 179 T N -0.099 114.550 114.554 0.158 0.000 2.849 179 T HA 0.415 4.765 4.350 0.000 0.000 0.284 179 T C -1.955 172.749 174.700 0.006 0.000 1.004 179 T CA -1.306 60.838 62.100 0.074 0.000 1.021 179 T CB 0.707 69.621 68.868 0.075 0.000 1.013 179 T HN 0.332 nan 8.240 nan 0.000 0.527 180 P HA -0.132 nan 4.420 nan 0.000 0.216 180 P C 1.692 178.946 177.300 -0.076 0.000 1.150 180 P CA 1.043 64.081 63.100 -0.104 0.000 0.837 180 P CB 0.051 31.711 31.700 -0.067 0.000 0.786 181 Q N -0.280 119.506 119.800 -0.022 0.000 2.084 181 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 181 Q C 2.188 178.198 176.000 0.016 0.000 0.978 181 Q CA 1.512 57.309 55.803 -0.009 0.000 0.844 181 Q CB -0.307 28.434 28.738 0.006 0.000 0.898 181 Q HN 0.296 nan 8.270 nan 0.000 0.426 182 Q N -0.405 119.439 119.800 0.072 0.000 2.079 182 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 182 Q C 2.089 178.203 176.000 0.189 0.000 0.974 182 Q CA 1.200 57.099 55.803 0.160 0.000 0.840 182 Q CB -0.125 28.803 28.738 0.316 0.000 0.898 182 Q HN 0.476 nan 8.270 nan 0.000 0.430 183 A N 0.950 123.832 122.820 0.104 0.000 1.877 183 A HA -0.286 4.034 4.320 0.000 0.000 0.216 183 A C 2.082 179.633 177.584 -0.055 0.000 1.186 183 A CA 1.774 53.828 52.037 0.028 0.000 0.620 183 A CB -0.636 18.067 19.000 -0.496 0.000 0.822 183 A HN 0.284 nan 8.150 nan 0.000 0.443 184 Q N 0.244 119.971 119.800 -0.122 0.000 2.061 184 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 184 Q C 1.938 177.929 176.000 -0.014 0.000 0.984 184 Q CA 2.514 58.258 55.803 -0.100 0.000 0.846 184 Q CB -0.499 28.183 28.738 -0.093 0.000 0.902 184 Q HN 0.750 nan 8.270 nan 0.000 0.421 185 E N -0.968 119.229 120.200 -0.005 0.000 2.085 185 E HA -0.216 4.134 4.350 0.000 0.000 0.194 185 E C 1.759 178.345 176.600 -0.023 0.000 0.994 185 E CA 1.132 57.528 56.400 -0.007 0.000 0.801 185 E CB -0.282 29.414 29.700 -0.007 0.000 0.743 185 E HN 0.472 nan 8.360 nan 0.000 0.453 186 A N 0.858 123.646 122.820 -0.053 0.000 1.877 186 A HA -0.206 4.114 4.320 0.000 0.000 0.216 186 A C 1.972 179.454 177.584 -0.170 0.000 1.186 186 A CA 1.612 53.506 52.037 -0.239 0.000 0.620 186 A CB -0.963 17.600 19.000 -0.728 0.000 0.822 186 A HN 0.423 nan 8.150 nan 0.000 0.443 187 H N -0.761 118.195 119.070 -0.189 0.000 2.387 187 H HA -0.097 4.460 4.556 0.000 0.000 0.299 187 H C 2.536 177.837 175.328 -0.044 0.000 1.090 187 H CA 1.133 57.133 56.048 -0.079 0.000 1.332 187 H CB -0.037 29.710 29.762 -0.023 0.000 1.386 187 H HN 0.566 nan 8.280 nan 0.000 0.516 188 A N 1.104 123.972 122.820 0.080 0.000 1.933 188 A HA -0.135 4.185 4.320 0.000 0.000 0.218 188 A C 2.379 179.982 177.584 0.032 0.000 1.175 188 A CA 0.936 52.997 52.037 0.040 0.000 0.628 188 A CB -0.574 18.437 19.000 0.017 0.000 0.814 188 A HN 0.221 nan 8.150 nan 0.000 0.444 189 L N 0.080 121.312 121.223 0.014 0.000 2.017 189 L HA -0.117 4.223 4.340 0.000 0.000 0.208 189 L C 2.290 179.203 176.870 0.071 0.000 1.073 189 L CA 1.725 56.582 54.840 0.029 0.000 0.745 189 L CB -0.595 41.458 42.059 -0.010 0.000 0.894 189 L HN 0.455 nan 8.230 nan 0.000 0.432 190 I N -1.125 119.462 120.570 0.027 0.000 2.179 190 I HA -0.309 3.861 4.170 0.000 0.000 0.242 190 I C 2.701 178.898 176.117 0.134 0.000 1.088 190 I CA 1.283 62.619 61.300 0.060 0.000 1.357 190 I CB -0.361 37.624 38.000 -0.025 0.000 1.051 190 I HN 0.242 nan 8.210 nan 0.000 0.409 191 R N 0.569 121.119 120.500 0.083 0.000 2.081 191 R HA -0.144 4.196 4.340 0.000 0.000 0.235 191 R C 2.465 178.802 176.300 0.062 0.000 1.131 191 R CA 1.755 57.898 56.100 0.073 0.000 0.960 191 R CB -0.083 30.246 30.300 0.049 0.000 0.856 191 R HN 0.221 nan 8.270 nan 0.000 0.436 192 S N -0.323 115.416 115.700 0.065 0.000 2.399 192 S HA -0.182 4.288 4.470 0.000 0.000 0.231 192 S C 1.146 175.773 174.600 0.044 0.000 1.022 192 S CA 1.251 59.472 58.200 0.036 0.000 0.983 192 S CB -0.315 62.906 63.200 0.035 0.000 0.803 192 S HN 0.528 nan 8.310 nan 0.000 0.480 193 W N 1.932 123.206 121.300 -0.043 0.000 2.379 193 W HA -0.139 4.521 4.660 0.000 0.000 0.307 193 W C 1.984 178.453 176.519 -0.084 0.000 1.200 193 W CA 1.039 58.358 57.345 -0.043 0.000 1.297 193 W CB -0.440 29.012 29.460 -0.014 0.000 1.140 193 W HN -0.018 nan 8.180 nan 0.000 0.507 194 V N -0.111 119.950 119.914 0.245 0.000 2.343 194 V HA -0.317 3.803 4.120 0.000 0.000 0.247 194 V C 2.435 178.378 176.094 -0.253 0.000 1.051 194 V CA 2.095 64.381 62.300 -0.024 0.000 1.036 194 V CB -1.322 30.479 31.823 -0.038 0.000 0.654 194 V HN 0.283 nan 8.190 nan 0.000 0.451 195 S N -0.184 115.421 115.700 -0.158 0.000 2.359 195 S HA -0.238 4.232 4.470 0.000 0.000 0.223 195 S C 2.277 176.741 174.600 -0.226 0.000 1.039 195 S CA 2.302 60.402 58.200 -0.166 0.000 1.042 195 S CB -0.312 62.829 63.200 -0.099 0.000 0.915 195 S HN 0.656 nan 8.310 nan 0.000 0.439 196 S N 0.685 116.225 115.700 -0.266 0.000 2.356 196 S HA -0.063 4.407 4.470 0.000 0.000 0.223 196 S C 1.949 176.307 174.600 -0.403 0.000 1.032 196 S CA 1.607 59.626 58.200 -0.303 0.000 1.005 196 S CB -0.339 62.673 63.200 -0.314 0.000 0.867 196 S HN 0.477 nan 8.310 nan 0.000 0.449 197 K N 0.644 120.655 120.400 -0.649 0.000 2.128 197 K HA 0.192 4.512 4.320 0.000 0.000 0.202 197 K C 1.605 177.927 176.600 -0.463 0.000 1.050 197 K CA 0.863 56.731 56.287 -0.698 0.000 0.966 197 K CB -0.061 31.610 32.500 -1.381 0.000 0.759 197 K HN 0.208 nan 8.250 nan 0.000 0.454 198 I N -0.983 119.301 120.570 -0.476 0.000 2.810 198 I HA 0.311 4.481 4.170 0.000 0.000 0.262 198 I C 0.817 176.751 176.117 -0.305 0.000 1.131 198 I CA 0.847 61.899 61.300 -0.414 0.000 1.453 198 I CB -0.502 37.058 38.000 -0.733 0.000 1.161 198 I HN 0.221 nan 8.210 nan 0.000 0.444 199 G N -0.001 108.630 108.800 -0.282 0.000 2.318 199 G HA2 0.295 4.255 3.960 0.000 0.000 0.302 199 G HA3 0.295 4.255 3.960 0.000 0.000 0.302 199 G C 0.309 175.111 174.900 -0.163 0.000 1.633 199 G CA -0.195 44.791 45.100 -0.191 0.000 0.965 199 G HN 0.182 nan 8.290 nan 0.000 0.698 200 A N 0.780 123.530 122.820 -0.116 0.000 1.972 200 A HA 0.069 4.389 4.320 0.000 0.000 0.219 200 A C 2.157 179.700 177.584 -0.068 0.000 1.169 200 A CA 2.612 54.597 52.037 -0.087 0.000 0.635 200 A CB -0.543 18.418 19.000 -0.066 0.000 0.810 200 A HN 1.114 nan 8.150 nan 0.000 0.446 201 D N 0.378 120.740 120.400 -0.063 0.000 2.087 201 D HA -0.158 4.482 4.640 0.000 0.000 0.192 201 D C 1.726 178.002 176.300 -0.041 0.000 0.993 201 D CA 1.764 55.740 54.000 -0.041 0.000 0.828 201 D CB -1.261 39.521 40.800 -0.031 0.000 0.968 201 D HN 0.206 nan 8.370 nan 0.000 0.448 202 V N 1.362 121.229 119.914 -0.079 0.000 2.287 202 V HA -0.242 3.878 4.120 0.000 0.000 0.248 202 V C 2.838 178.887 176.094 -0.075 0.000 1.053 202 V CA 2.120 64.366 62.300 -0.089 0.000 1.027 202 V CB -1.168 30.509 31.823 -0.244 0.000 0.646 202 V HN 0.434 nan 8.190 nan 0.000 0.447 203 A N 0.613 123.366 122.820 -0.112 0.000 1.892 203 A HA -0.196 4.124 4.320 0.000 0.000 0.218 203 A C 2.432 180.010 177.584 -0.010 0.000 1.188 203 A CA 2.284 54.284 52.037 -0.063 0.000 0.631 203 A CB -1.388 17.568 19.000 -0.074 0.000 0.822 203 A HN 0.564 nan 8.150 nan 0.000 0.447 204 G N -1.228 107.565 108.800 -0.012 0.000 2.432 204 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 204 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 204 G C 1.359 176.277 174.900 0.030 0.000 1.135 204 G CA 0.953 46.057 45.100 0.007 0.000 0.767 204 G HN 0.483 nan 8.290 nan 0.000 0.550 205 E N -0.600 119.623 120.200 0.038 0.000 2.385 205 E HA 0.100 4.451 4.350 0.000 0.000 0.194 205 E C 0.678 177.335 176.600 0.095 0.000 1.013 205 E CA -0.401 56.037 56.400 0.064 0.000 0.866 205 E CB 0.063 29.802 29.700 0.065 0.000 0.832 205 E HN 0.345 nan 8.360 nan 0.000 0.500 206 L N 1.974 123.257 121.223 0.100 0.000 2.410 206 L HA 0.118 4.458 4.340 0.000 0.000 0.273 206 L C -0.252 176.701 176.870 0.138 0.000 1.152 206 L CA -0.046 54.884 54.840 0.150 0.000 0.855 206 L CB 0.498 42.656 42.059 0.166 0.000 1.129 206 L HN -0.293 nan 8.230 nan 0.000 0.463 207 R N 5.679 126.273 120.500 0.156 0.000 2.234 207 R HA 0.506 4.846 4.340 0.000 0.000 0.324 207 R C -0.836 175.555 176.300 0.151 0.000 1.054 207 R CA 0.100 56.291 56.100 0.153 0.000 0.912 207 R CB 0.391 30.793 30.300 0.171 0.000 1.030 207 R HN 0.614 nan 8.270 nan 0.000 0.455 208 I N 5.181 125.836 120.570 0.142 0.000 2.354 208 I HA 0.275 4.445 4.170 0.000 0.000 0.286 208 I C -0.388 175.850 176.117 0.201 0.000 1.007 208 I CA -0.522 60.839 61.300 0.102 0.000 1.167 208 I CB 0.886 38.883 38.000 -0.006 0.000 1.320 208 I HN 0.281 nan 8.210 nan 0.000 0.458 209 L N 5.738 127.079 121.223 0.196 0.000 2.325 209 L HA 0.383 4.723 4.340 0.000 0.000 0.279 209 L C -0.560 176.565 176.870 0.426 0.000 1.054 209 L CA -0.920 54.076 54.840 0.259 0.000 0.804 209 L CB 1.054 43.227 42.059 0.190 0.000 1.200 209 L HN 0.446 nan 8.230 nan 0.000 0.436 210 Y N 1.038 121.527 120.300 0.315 0.000 2.336 210 Y HA 0.410 4.960 4.550 0.000 0.000 0.335 210 Y C 0.760 176.861 175.900 0.336 0.000 1.046 210 Y CA -0.812 57.539 58.100 0.418 0.000 1.198 210 Y CB 1.474 40.101 38.460 0.279 0.000 1.182 210 Y HN 0.578 nan 8.280 nan 0.000 0.502 211 G N 4.095 112.663 108.800 -0.388 0.000 4.044 211 G HA2 0.385 4.345 3.960 0.000 0.000 0.297 211 G HA3 0.385 4.345 3.960 0.000 0.000 0.297 211 G C 0.356 174.891 174.900 -0.608 0.000 1.101 211 G CA 0.137 45.019 45.100 -0.365 0.000 0.884 211 G HN 1.015 nan 8.290 nan 0.000 0.538 212 G N 0.019 108.058 108.800 -1.269 0.000 2.695 212 G HA2 0.422 4.382 3.960 0.000 0.000 0.213 212 G HA3 0.422 4.382 3.960 0.000 0.000 0.213 212 G C -0.063 174.678 174.900 -0.266 0.000 1.406 212 G CA -0.242 44.432 45.100 -0.709 0.000 1.049 212 G HN 0.249 nan 8.290 nan 0.000 0.573 213 S N -0.819 114.877 115.700 -0.007 0.000 2.448 213 S HA 0.467 4.938 4.470 0.000 0.000 0.279 213 S C -0.437 174.255 174.600 0.153 0.000 1.195 213 S CA -0.527 57.696 58.200 0.037 0.000 1.051 213 S CB 0.060 63.264 63.200 0.006 0.000 0.948 213 S HN 0.423 nan 8.310 nan 0.000 0.493 214 V N 7.762 127.722 119.914 0.077 0.000 2.487 214 V HA 0.535 4.656 4.120 0.000 0.000 0.298 214 V C 0.169 176.244 176.094 -0.032 0.000 1.028 214 V CA -0.959 61.364 62.300 0.039 0.000 0.860 214 V CB 1.570 33.357 31.823 -0.060 0.000 0.991 214 V HN 0.987 nan 8.190 nan 0.000 0.427 215 N N 2.687 121.366 118.700 -0.034 0.000 3.167 215 N HA 0.380 5.120 4.740 0.000 0.000 0.323 215 N C 0.876 176.356 175.510 -0.051 0.000 1.478 215 N CA -0.235 52.794 53.050 -0.036 0.000 0.753 215 N CB 2.151 40.630 38.487 -0.013 0.000 1.721 215 N HN 0.527 nan 8.380 nan 0.000 0.618 216 G N -0.545 108.235 108.800 -0.033 0.000 2.650 216 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 216 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 216 G C 1.163 176.050 174.900 -0.021 0.000 1.136 216 G CA 0.603 45.684 45.100 -0.033 0.000 0.789 216 G HN 0.419 nan 8.290 nan 0.000 0.536 217 K N 0.582 120.975 120.400 -0.012 0.000 2.335 217 K HA 0.066 4.386 4.320 0.000 0.000 0.195 217 K C 1.961 178.565 176.600 0.007 0.000 1.058 217 K CA 0.630 56.917 56.287 -0.001 0.000 0.988 217 K CB 0.205 32.706 32.500 0.002 0.000 0.880 217 K HN 0.381 nan 8.250 nan 0.000 0.513 218 N N -0.370 118.335 118.700 0.008 0.000 2.325 218 N HA 0.084 4.824 4.740 0.000 0.000 0.182 218 N C 1.352 176.891 175.510 0.048 0.000 1.088 218 N CA 0.757 53.823 53.050 0.026 0.000 0.879 218 N CB -0.001 38.506 38.487 0.033 0.000 0.983 218 N HN -0.006 nan 8.380 nan 0.000 0.471 219 A N 1.446 124.266 122.820 0.001 0.000 1.883 219 A HA -0.130 4.190 4.320 0.000 0.000 0.217 219 A C 2.350 180.047 177.584 0.188 0.000 1.186 219 A CA 1.745 53.765 52.037 -0.029 0.000 0.624 219 A CB -0.625 18.237 19.000 -0.231 0.000 0.822 219 A HN 0.303 nan 8.150 nan 0.000 0.444 220 R N -0.431 120.140 120.500 0.118 0.000 2.075 220 R HA -0.057 4.283 4.340 0.000 0.000 0.232 220 R C 2.114 178.512 176.300 0.162 0.000 1.126 220 R CA 2.415 58.610 56.100 0.158 0.000 0.963 220 R CB -1.348 29.000 30.300 0.080 0.000 0.858 220 R HN 0.447 nan 8.270 nan 0.000 0.435 221 T N 1.071 115.686 114.554 0.101 0.000 2.788 221 T HA -0.055 4.295 4.350 0.000 0.000 0.268 221 T C 1.727 176.457 174.700 0.050 0.000 1.044 221 T CA 1.404 63.538 62.100 0.058 0.000 1.139 221 T CB -0.177 68.708 68.868 0.029 0.000 0.867 221 T HN 0.125 nan 8.240 nan 0.000 0.454 222 L N -0.372 120.912 121.223 0.101 0.000 2.012 222 L HA -0.127 4.213 4.340 0.000 0.000 0.210 222 L C 2.363 179.273 176.870 0.066 0.000 1.073 222 L CA 1.584 56.468 54.840 0.074 0.000 0.748 222 L CB -0.512 41.695 42.059 0.246 0.000 0.891 222 L HN 0.266 nan 8.230 nan 0.000 0.431 223 Y N 0.399 120.786 120.300 0.145 0.000 2.242 223 Y HA -0.218 4.332 4.550 0.000 0.000 0.291 223 Y C 2.563 178.447 175.900 -0.025 0.000 1.137 223 Y CA 1.321 59.432 58.100 0.018 0.000 1.181 223 Y CB -0.035 38.504 38.460 0.132 0.000 0.989 223 Y HN 0.183 nan 8.280 nan 0.000 0.527 224 Q N 0.457 120.229 119.800 -0.048 0.000 2.482 224 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 224 Q C 0.179 176.085 176.000 -0.157 0.000 0.961 224 Q CA 0.403 56.142 55.803 -0.107 0.000 0.945 224 Q CB -0.178 28.563 28.738 0.004 0.000 1.012 224 Q HN 0.510 nan 8.270 nan 0.000 0.515 225 Q N 0.524 120.215 119.800 -0.181 0.000 2.349 225 Q HA -0.007 4.333 4.340 0.000 0.000 0.287 225 Q C 1.162 177.042 176.000 -0.201 0.000 1.044 225 Q CA 0.430 56.125 55.803 -0.180 0.000 0.918 225 Q CB 0.355 28.966 28.738 -0.212 0.000 1.242 225 Q HN 0.182 nan 8.270 nan 0.000 0.405 226 R N 1.150 121.569 120.500 -0.135 0.000 2.105 226 R HA -0.114 4.226 4.340 0.000 0.000 0.239 226 R C 0.476 176.714 176.300 -0.103 0.000 1.135 226 R CA 1.359 57.394 56.100 -0.109 0.000 0.967 226 R CB 0.270 30.530 30.300 -0.066 0.000 0.861 226 R HN 0.583 nan 8.270 nan 0.000 0.442 227 D N -0.083 120.265 120.400 -0.086 0.000 2.424 227 D HA 0.091 4.731 4.640 0.000 0.000 0.220 227 D C -0.629 175.702 176.300 0.050 0.000 1.150 227 D CA 0.142 54.140 54.000 -0.003 0.000 0.831 227 D CB 0.943 41.782 40.800 0.064 0.000 0.981 227 D HN -0.064 nan 8.370 nan 0.000 0.500 228 V N 1.373 121.200 119.914 -0.145 0.000 2.427 228 V HA 0.189 4.309 4.120 0.000 0.000 0.286 228 V C 0.421 176.394 176.094 -0.201 0.000 1.034 228 V CA -0.450 61.744 62.300 -0.178 0.000 0.893 228 V CB 1.543 33.121 31.823 -0.408 0.000 0.982 228 V HN 0.016 nan 8.190 nan 0.000 0.452 229 N N 3.106 121.807 118.700 0.002 0.000 2.282 229 N HA 0.538 5.278 4.740 0.000 0.000 0.240 229 N C 0.372 176.006 175.510 0.207 0.000 1.182 229 N CA 0.391 53.503 53.050 0.104 0.000 0.874 229 N CB 1.248 39.812 38.487 0.128 0.000 1.126 229 N HN 0.973 nan 8.380 nan 0.000 0.516 230 G N 0.144 108.948 108.800 0.006 0.000 2.250 230 G HA2 0.046 4.006 3.960 0.000 0.000 0.252 230 G HA3 0.046 4.006 3.960 0.000 0.000 0.252 230 G C -1.837 172.733 174.900 -0.550 0.000 1.325 230 G CA -1.010 43.934 45.100 -0.259 0.000 1.091 230 G HN 0.036 nan 8.290 nan 0.000 0.476 231 F N -0.863 119.228 119.950 0.234 0.000 2.601 231 F HA 0.762 5.289 4.527 0.000 0.000 0.309 231 F C -0.377 175.515 175.800 0.154 0.000 1.089 231 F CA -0.775 57.356 58.000 0.218 0.000 0.940 231 F CB 2.293 41.418 39.000 0.209 0.000 1.273 231 F HN 0.511 nan 8.300 nan 0.000 0.450 232 L N 4.373 125.776 121.223 0.300 0.000 2.377 232 L HA 0.856 5.196 4.340 0.000 0.000 0.270 232 L C -0.985 175.929 176.870 0.072 0.000 0.991 232 L CA -0.538 54.386 54.840 0.141 0.000 0.851 232 L CB 1.062 43.168 42.059 0.080 0.000 1.218 232 L HN 0.504 nan 8.230 nan 0.000 0.420 233 V N 1.590 121.525 119.914 0.034 0.000 3.156 233 V HA 0.989 5.109 4.120 0.000 0.000 0.310 233 V C 0.492 176.525 176.094 -0.102 0.000 1.234 233 V CA -0.292 61.997 62.300 -0.018 0.000 1.065 233 V CB 0.955 32.801 31.823 0.037 0.000 1.088 233 V HN 0.715 nan 8.190 nan 0.000 0.451 239 K N 4.277 124.754 120.400 0.127 0.000 2.579 239 K HA 0.536 4.856 4.320 0.000 0.000 0.284 239 K C -2.467 174.272 176.600 0.231 0.000 0.990 239 K CA -1.520 54.836 56.287 0.115 0.000 0.880 239 K CB 1.873 34.413 32.500 0.067 0.000 1.488 239 K HN 0.130 nan 8.250 nan 0.000 0.425 240 P HA -0.146 nan 4.420 nan 0.000 0.218 240 P C 0.141 177.571 177.300 0.216 0.000 1.148 240 P CA 1.263 64.459 63.100 0.160 0.000 0.822 240 P CB 0.267 32.001 31.700 0.057 0.000 0.784 241 E N -1.879 118.416 120.200 0.159 0.000 2.472 241 E HA -0.129 4.221 4.350 0.000 0.000 0.200 241 E C 1.374 178.077 176.600 0.172 0.000 1.046 241 E CA 0.291 56.764 56.400 0.122 0.000 0.871 241 E CB -1.095 28.643 29.700 0.063 0.000 0.806 241 E HN 0.219 nan 8.360 nan 0.000 0.533 242 F N 0.475 120.480 119.950 0.092 0.000 2.202 242 F HA -0.232 4.295 4.527 0.000 0.000 0.301 242 F C 1.743 177.558 175.800 0.026 0.000 1.082 242 F CA 0.849 58.875 58.000 0.043 0.000 1.313 242 F CB -0.234 38.809 39.000 0.071 0.000 1.024 242 F HN -0.104 nan 8.300 nan 0.000 0.495 243 V N 0.318 120.290 119.914 0.096 0.000 2.332 243 V HA -0.324 3.796 4.120 0.000 0.000 0.248 243 V C 2.111 178.148 176.094 -0.094 0.000 1.055 243 V CA 2.304 64.594 62.300 -0.017 0.000 1.038 243 V CB -0.665 31.228 31.823 0.115 0.000 0.651 243 V HN 0.287 nan 8.190 nan 0.000 0.450 244 D N -0.282 120.088 120.400 -0.049 0.000 2.194 244 D HA -0.062 4.578 4.640 0.000 0.000 0.204 244 D C 2.147 178.372 176.300 -0.125 0.000 0.964 244 D CA 0.813 54.773 54.000 -0.066 0.000 0.846 244 D CB -0.012 40.767 40.800 -0.033 0.000 0.962 244 D HN 0.303 nan 8.370 nan 0.000 0.490 245 I N 1.381 121.847 120.570 -0.173 0.000 2.179 245 I HA -0.200 3.970 4.170 0.000 0.000 0.242 245 I C 2.563 178.536 176.117 -0.240 0.000 1.088 245 I CA 0.747 61.892 61.300 -0.258 0.000 1.357 245 I CB -0.960 36.927 38.000 -0.187 0.000 1.051 245 I HN 0.005 nan 8.210 nan 0.000 0.409 246 I N 0.748 121.079 120.570 -0.398 0.000 2.208 246 I HA -0.320 3.850 4.170 0.000 0.000 0.245 246 I C 2.497 178.551 176.117 -0.104 0.000 1.097 246 I CA 1.438 62.540 61.300 -0.330 0.000 1.363 246 I CB -0.468 37.242 38.000 -0.484 0.000 1.051 246 I HN 0.206 nan 8.210 nan 0.000 0.413 247 K N 0.913 121.254 120.400 -0.097 0.000 2.147 247 K HA -0.123 4.198 4.320 0.000 0.000 0.205 247 K C 2.163 178.685 176.600 -0.130 0.000 1.049 247 K CA 1.421 57.668 56.287 -0.067 0.000 0.936 247 K CB -0.270 32.198 32.500 -0.054 0.000 0.722 247 K HN 0.336 nan 8.250 nan 0.000 0.446 248 A N 1.388 124.148 122.820 -0.099 0.000 2.178 248 A HA -0.103 4.218 4.320 0.000 0.000 0.218 248 A C 1.943 179.419 177.584 -0.179 0.000 1.157 248 A CA 1.733 53.741 52.037 -0.049 0.000 0.689 248 A CB -0.663 18.359 19.000 0.037 0.000 0.787 248 A HN 0.446 nan 8.150 nan 0.000 0.465 249 T N -1.458 112.870 114.554 -0.377 0.000 3.144 249 T HA 0.190 4.540 4.350 0.000 0.000 0.249 249 T C 0.782 175.017 174.700 -0.774 0.000 1.089 249 T CA 0.083 61.587 62.100 -0.994 0.000 0.989 249 T CB -0.446 68.095 68.868 -0.545 0.000 0.992 249 T HN 0.741 nan 8.240 nan 0.000 0.540 250 Q N 0.000 119.374 119.800 -0.710 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.276 55.803 -0.878 0.000 1.022 250 Q CB 0.000 28.235 28.738 -0.839 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481