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 2vxn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKPQPIAAAN WKCNGTTASI EKLVQVFNEH TISHDVQCVV APTFVHIPLV DATA SEQUENCE QAKLRNPKYV ISAQNAIAKS GAFTGEVSMP ILKDIGVHWV ILGHSERRTY DATA SEQUENCE YGETDEIVAQ KVSEACKQGF MVIACIGETL QQREANQTAK VVLSQTSAIA DATA SEQUENCE AKLTKDAWNQ VVLAYEPVWA IGTGKVATPE QAQEVHLLLR KWVSENIGTD DATA SEQUENCE VAAKLRILYG GSVNAANAAT LYAKPDINGF LVGGASLKPE FRDIIDATR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 K N 2.399 122.810 120.400 0.018 0.000 2.414 3 K HA 0.348 4.660 4.320 -0.013 0.000 0.272 3 K C -1.859 174.773 176.600 0.054 0.000 0.993 3 K CA -0.768 55.535 56.287 0.026 0.000 0.964 3 K CB 0.293 32.804 32.500 0.018 0.000 0.925 3 K HN 0.628 nan 8.250 nan 0.000 0.487 4 P HA -0.065 nan 4.420 nan 0.000 0.274 4 P C -0.853 176.503 177.300 0.094 0.000 1.260 4 P CA -0.411 62.732 63.100 0.072 0.000 0.793 4 P CB 0.452 32.195 31.700 0.072 0.000 1.048 5 Q N 1.219 121.072 119.800 0.088 0.000 2.269 5 Q HA 0.044 4.376 4.340 -0.013 0.000 0.300 5 Q C -1.873 174.186 176.000 0.098 0.000 1.070 5 Q CA -1.078 54.776 55.803 0.086 0.000 0.957 5 Q CB 0.032 28.811 28.738 0.069 0.000 1.131 5 Q HN 0.264 nan 8.270 nan 0.000 0.377 6 P HA 0.207 nan 4.420 nan 0.000 0.274 6 P C -0.700 176.610 177.300 0.016 0.000 1.246 6 P CA 0.024 63.179 63.100 0.092 0.000 0.795 6 P CB 0.830 32.566 31.700 0.060 0.000 1.006 7 I N 0.165 120.739 120.570 0.006 0.000 2.545 7 I HA 0.526 4.688 4.170 -0.013 0.000 0.292 7 I C -0.241 175.847 176.117 -0.049 0.000 1.040 7 I CA -0.986 60.297 61.300 -0.027 0.000 1.068 7 I CB 2.134 40.165 38.000 0.052 0.000 1.251 7 I HN 0.285 nan 8.210 nan 0.000 0.424 8 A N 5.039 127.803 122.820 -0.093 0.000 2.310 8 A HA 0.874 5.186 4.320 -0.013 0.000 0.304 8 A C -0.596 177.045 177.584 0.095 0.000 1.231 8 A CA -0.464 51.556 52.037 -0.027 0.000 0.799 8 A CB 0.965 19.816 19.000 -0.250 0.000 1.162 8 A HN 0.758 nan 8.150 nan 0.000 0.486 9 A N 1.963 124.906 122.820 0.205 0.000 2.331 9 A HA 0.787 5.099 4.320 -0.013 0.000 0.320 9 A C 0.107 177.762 177.584 0.119 0.000 1.138 9 A CA 0.000 52.102 52.037 0.107 0.000 0.790 9 A CB 1.075 20.096 19.000 0.034 0.000 1.206 9 A HN 2.023 nan 8.150 nan 0.000 0.470 10 A N 2.825 125.538 122.820 -0.179 0.000 2.280 10 A HA 0.532 4.844 4.320 -0.013 0.000 0.320 10 A C -0.094 177.310 177.584 -0.300 0.000 1.366 10 A CA -0.569 51.212 52.037 -0.426 0.000 0.938 10 A CB -0.220 18.236 19.000 -0.907 0.000 1.157 10 A HN 0.732 nan 8.150 nan 0.000 0.536 11 N N 3.076 121.719 118.700 -0.095 0.000 2.558 11 N HA 0.114 4.846 4.740 -0.013 0.000 0.233 11 N C 0.134 175.699 175.510 0.092 0.000 1.038 11 N CA -0.666 52.352 53.050 -0.053 0.000 0.934 11 N CB 0.099 38.572 38.487 -0.023 0.000 1.175 11 N HN 0.673 nan 8.380 nan 0.000 0.512 12 W N 3.510 124.752 121.300 -0.097 0.000 2.699 12 W HA 0.085 4.737 4.660 -0.014 0.000 0.249 12 W C 1.002 177.476 176.519 -0.076 0.000 1.280 12 W CA -0.207 57.088 57.345 -0.082 0.000 1.345 12 W CB -0.615 28.802 29.460 -0.072 0.000 1.128 12 W HN 0.519 nan 8.180 nan 0.000 0.642 13 K N -1.290 119.169 120.400 0.098 0.000 2.009 13 K HA -0.352 3.960 4.320 -0.013 0.000 0.262 13 K C 0.260 176.884 176.600 0.040 0.000 1.647 13 K CA 1.231 57.521 56.287 0.005 0.000 0.655 13 K CB -1.664 30.826 32.500 -0.016 0.000 0.797 13 K HN 0.031 nan 8.250 nan 0.000 0.855 14 C N 3.430 122.745 119.300 0.026 0.000 2.700 14 C HA 0.296 4.748 4.460 -0.013 0.000 0.529 14 C C -0.826 174.189 174.990 0.041 0.000 1.093 14 C CA -0.313 58.723 59.018 0.030 0.000 1.320 14 C CB -2.195 25.559 27.740 0.022 0.000 1.478 14 C HN 0.363 nan 8.230 nan 0.000 0.598 15 N N 1.622 120.360 118.700 0.063 0.000 2.308 15 N HA 0.698 5.430 4.740 -0.013 0.000 0.283 15 N C -0.592 174.912 175.510 -0.010 0.000 1.105 15 N CA 0.088 53.142 53.050 0.005 0.000 0.840 15 N CB 2.205 40.653 38.487 -0.064 0.000 1.633 15 N HN 0.752 nan 8.380 nan 0.000 0.476 16 G N 0.019 108.781 108.800 -0.063 0.000 2.316 16 G HA2 0.203 4.155 3.960 -0.013 0.000 0.468 16 G HA3 0.203 4.155 3.960 -0.013 0.000 0.468 16 G C -0.998 173.836 174.900 -0.111 0.000 1.523 16 G CA -0.664 44.304 45.100 -0.221 0.000 0.972 16 G HN 0.656 nan 8.290 nan 0.000 0.667 17 T N -2.329 112.100 114.554 -0.209 0.000 2.930 17 T HA 0.728 5.070 4.350 -0.013 0.000 0.290 17 T C 1.803 176.388 174.700 -0.192 0.000 1.052 17 T CA 0.792 62.826 62.100 -0.110 0.000 1.017 17 T CB 1.472 70.294 68.868 -0.077 0.000 1.137 17 T HN 1.880 nan 8.240 nan 0.000 0.511 18 T N -0.549 113.958 114.554 -0.077 0.000 2.720 18 T HA -0.129 4.213 4.350 -0.013 0.000 0.268 18 T C 2.291 176.924 174.700 -0.112 0.000 1.037 18 T CA 1.372 63.423 62.100 -0.083 0.000 1.144 18 T CB -1.097 67.769 68.868 -0.004 0.000 0.864 18 T HN 0.899 nan 8.240 nan 0.000 0.444 19 A N 2.135 124.897 122.820 -0.096 0.000 1.902 19 A HA -0.014 4.298 4.320 -0.013 0.000 0.217 19 A C 2.807 180.304 177.584 -0.144 0.000 1.181 19 A CA 2.405 54.382 52.037 -0.099 0.000 0.623 19 A CB -1.151 17.803 19.000 -0.078 0.000 0.818 19 A HN 0.800 nan 8.150 nan 0.000 0.443 20 S N -0.083 115.506 115.700 -0.185 0.000 2.383 20 S HA -0.074 4.388 4.470 -0.013 0.000 0.227 20 S C 1.892 176.297 174.600 -0.325 0.000 1.026 20 S CA 1.304 59.358 58.200 -0.244 0.000 0.981 20 S CB -0.693 62.347 63.200 -0.267 0.000 0.818 20 S HN 0.458 nan 8.310 nan 0.000 0.472 21 I N 1.884 122.242 120.570 -0.353 0.000 2.252 21 I HA -0.134 4.028 4.170 -0.013 0.000 0.245 21 I C 2.910 178.897 176.117 -0.216 0.000 1.102 21 I CA 1.531 62.614 61.300 -0.362 0.000 1.385 21 I CB -0.404 37.398 38.000 -0.329 0.000 1.064 21 I HN 0.378 nan 8.210 nan 0.000 0.414 22 E N 0.886 120.990 120.200 -0.160 0.000 2.085 22 E HA -0.244 4.098 4.350 -0.013 0.000 0.194 22 E C 2.182 178.703 176.600 -0.132 0.000 0.994 22 E CA 1.197 57.530 56.400 -0.112 0.000 0.801 22 E CB -0.006 29.647 29.700 -0.079 0.000 0.743 22 E HN 0.437 nan 8.360 nan 0.000 0.453 23 K N 0.376 120.684 120.400 -0.155 0.000 2.026 23 K HA -0.153 4.159 4.320 -0.013 0.000 0.208 23 K C 2.226 178.703 176.600 -0.205 0.000 1.048 23 K CA 0.780 56.977 56.287 -0.149 0.000 0.929 23 K CB -0.174 32.241 32.500 -0.141 0.000 0.713 23 K HN 0.033 nan 8.250 nan 0.000 0.439 24 L N 1.007 122.044 121.223 -0.309 0.000 2.056 24 L HA -0.125 4.207 4.340 -0.013 0.000 0.207 24 L C 2.019 178.514 176.870 -0.624 0.000 1.078 24 L CA 1.346 55.889 54.840 -0.494 0.000 0.749 24 L CB -0.233 41.456 42.059 -0.616 0.000 0.901 24 L HN -0.110 nan 8.230 nan 0.000 0.433 25 V N -0.339 119.349 119.914 -0.376 0.000 2.407 25 V HA -0.346 3.766 4.120 -0.013 0.000 0.248 25 V C 2.569 178.587 176.094 -0.127 0.000 1.055 25 V CA 2.018 64.181 62.300 -0.228 0.000 1.049 25 V CB -0.662 31.116 31.823 -0.076 0.000 0.662 25 V HN 0.652 nan 8.190 nan 0.000 0.455 26 Q N -0.255 119.479 119.800 -0.109 0.000 2.084 26 Q HA -0.193 4.139 4.340 -0.013 0.000 0.202 26 Q C 2.237 178.238 176.000 0.002 0.000 0.978 26 Q CA 2.208 57.984 55.803 -0.044 0.000 0.844 26 Q CB -0.115 28.595 28.738 -0.046 0.000 0.898 26 Q HN 0.508 nan 8.270 nan 0.000 0.426 27 V N 0.659 120.559 119.914 -0.024 0.000 2.332 27 V HA -0.250 3.862 4.120 -0.013 0.000 0.248 27 V C 2.118 178.380 176.094 0.281 0.000 1.055 27 V CA 1.672 64.023 62.300 0.085 0.000 1.038 27 V CB -0.726 31.119 31.823 0.036 0.000 0.651 27 V HN 0.382 nan 8.190 nan 0.000 0.450 28 F N 0.773 120.764 119.950 0.068 0.000 2.186 28 F HA -0.082 4.438 4.527 -0.011 0.000 0.299 28 F C 2.375 178.182 175.800 0.012 0.000 1.090 28 F CA 0.941 58.987 58.000 0.077 0.000 1.307 28 F CB -1.441 37.531 39.000 -0.047 0.000 1.019 28 F HN 0.253 nan 8.300 nan 0.000 0.489 29 N N 0.520 119.304 118.700 0.139 0.000 2.120 29 N HA -0.166 4.566 4.740 -0.013 0.000 0.188 29 N C 1.655 177.222 175.510 0.096 0.000 1.024 29 N CA 1.214 54.300 53.050 0.059 0.000 0.852 29 N CB -0.443 38.054 38.487 0.016 0.000 1.003 29 N HN 0.423 nan 8.380 nan 0.000 0.424 30 E N -0.553 119.721 120.200 0.123 0.000 2.358 30 E HA -0.058 4.284 4.350 -0.013 0.000 0.195 30 E C 0.344 177.035 176.600 0.152 0.000 1.010 30 E CA 0.083 56.550 56.400 0.110 0.000 0.856 30 E CB 0.006 29.762 29.700 0.095 0.000 0.795 30 E HN 0.432 nan 8.360 nan 0.000 0.504 31 H N 1.680 120.816 119.070 0.110 0.000 3.089 31 H HA 0.077 4.624 4.556 -0.015 0.000 0.262 31 H C -0.683 174.699 175.328 0.090 0.000 1.160 31 H CA -0.021 56.091 56.048 0.106 0.000 1.482 31 H CB 0.197 30.044 29.762 0.142 0.000 1.511 31 H HN -0.091 nan 8.280 nan 0.000 0.483 32 T N 7.154 121.531 114.554 -0.294 0.000 2.814 32 T HA 0.230 4.572 4.350 -0.013 0.000 0.297 32 T C 0.704 175.234 174.700 -0.283 0.000 0.956 32 T CA -0.246 61.739 62.100 -0.193 0.000 1.123 32 T CB 0.404 69.207 68.868 -0.109 0.000 0.902 32 T HN 0.460 nan 8.240 nan 0.000 0.528 33 I N 2.969 123.454 120.570 -0.143 0.000 2.377 33 I HA 0.262 4.424 4.170 -0.013 0.000 0.293 33 I C 0.852 176.935 176.117 -0.056 0.000 0.987 33 I CA -0.460 60.780 61.300 -0.101 0.000 1.185 33 I CB 1.831 39.781 38.000 -0.084 0.000 1.341 33 I HN 0.688 nan 8.210 nan 0.000 0.455 34 S N 3.742 119.450 115.700 0.013 0.000 2.749 34 S HA 0.236 4.698 4.470 -0.013 0.000 0.246 34 S C 0.009 174.669 174.600 0.100 0.000 1.023 34 S CA -0.481 57.739 58.200 0.033 0.000 1.012 34 S CB -0.392 62.823 63.200 0.025 0.000 0.942 34 S HN 0.744 nan 8.310 nan 0.000 0.531 35 H N -0.661 118.384 119.070 -0.041 0.000 2.907 35 H HA 0.589 5.138 4.556 -0.012 0.000 0.361 35 H C -1.890 173.417 175.328 -0.036 0.000 1.194 35 H CA -0.686 55.342 56.048 -0.033 0.000 1.152 35 H CB 0.912 30.651 29.762 -0.038 0.000 1.867 35 H HN 0.044 nan 8.280 nan 0.000 0.561 36 D N 1.074 121.444 120.400 -0.050 0.000 2.338 36 D HA 0.332 4.964 4.640 -0.013 0.000 0.255 36 D C -0.860 175.329 176.300 -0.185 0.000 1.237 36 D CA 0.100 54.040 54.000 -0.101 0.000 0.883 36 D CB 0.058 40.860 40.800 0.003 0.000 1.087 36 D HN 0.441 nan 8.370 nan 0.000 0.485 37 V N 3.772 123.511 119.914 -0.291 0.000 2.891 37 V HA 0.331 4.443 4.120 -0.013 0.000 0.304 37 V C -1.601 174.357 176.094 -0.226 0.000 1.171 37 V CA -0.809 61.330 62.300 -0.270 0.000 0.943 37 V CB 2.194 33.749 31.823 -0.446 0.000 1.037 37 V HN 0.481 nan 8.190 nan 0.000 0.427 38 Q N 4.968 124.670 119.800 -0.164 0.000 2.349 38 Q HA 0.502 4.834 4.340 -0.013 0.000 0.254 38 Q C -0.783 175.023 176.000 -0.324 0.000 0.980 38 Q CA 0.001 55.684 55.803 -0.200 0.000 0.924 38 Q CB 0.723 29.405 28.738 -0.094 0.000 1.209 38 Q HN 0.900 nan 8.270 nan 0.000 0.445 39 C N 3.350 122.366 119.300 -0.473 0.000 2.405 39 C HA 0.775 5.227 4.460 -0.013 0.000 0.365 39 C C -0.333 174.297 174.990 -0.600 0.000 1.233 39 C CA -0.755 57.864 59.018 -0.665 0.000 2.230 39 C CB 0.542 27.451 27.740 -1.386 0.000 2.443 39 C HN 0.665 nan 8.230 nan 0.000 0.556 40 V N 3.203 122.855 119.914 -0.438 0.000 2.709 40 V HA 0.605 4.717 4.120 -0.013 0.000 0.308 40 V C -0.482 175.454 176.094 -0.263 0.000 1.062 40 V CA -0.505 61.545 62.300 -0.416 0.000 0.901 40 V CB 1.743 33.260 31.823 -0.510 0.000 1.003 40 V HN 0.677 nan 8.190 nan 0.000 0.425 41 V N 4.021 123.781 119.914 -0.256 0.000 2.448 41 V HA 0.887 4.999 4.120 -0.013 0.000 0.295 41 V C 0.111 175.926 176.094 -0.465 0.000 1.025 41 V CA -0.136 61.892 62.300 -0.453 0.000 0.859 41 V CB 1.706 33.230 31.823 -0.499 0.000 0.988 41 V HN 1.133 nan 8.190 nan 0.000 0.431 42 A N 9.168 131.670 122.820 -0.531 0.000 2.508 42 A HA 0.851 5.163 4.320 -0.013 0.000 0.336 42 A C -2.802 174.588 177.584 -0.322 0.000 1.360 42 A CA -1.566 50.276 52.037 -0.325 0.000 0.841 42 A CB 0.578 19.459 19.000 -0.198 0.000 1.136 42 A HN 0.670 nan 8.150 nan 0.000 0.489 43 P HA 0.336 nan 4.420 nan 0.000 0.279 43 P C 0.645 177.982 177.300 0.063 0.000 1.276 43 P CA -0.172 62.975 63.100 0.079 0.000 0.801 43 P CB 0.447 32.244 31.700 0.161 0.000 1.127 44 T N -2.342 112.318 114.554 0.177 0.000 2.855 44 T HA 0.082 4.424 4.350 -0.013 0.000 0.314 44 T C 1.094 175.796 174.700 0.002 0.000 1.077 44 T CA 0.169 62.258 62.100 -0.019 0.000 1.095 44 T CB -0.558 68.304 68.868 -0.010 0.000 0.987 44 T HN 0.195 nan 8.240 nan 0.000 0.546 45 F N 0.950 120.901 119.950 0.002 0.000 2.126 45 F HA -0.101 4.418 4.527 -0.013 0.000 0.299 45 F C 2.714 178.504 175.800 -0.017 0.000 1.096 45 F CA 1.305 59.305 58.000 -0.000 0.000 1.255 45 F CB -0.571 38.419 39.000 -0.016 0.000 0.997 45 F HN 0.553 nan 8.300 nan 0.000 0.479 46 V N -2.878 117.093 119.914 0.096 0.000 2.970 46 V HA -0.213 3.899 4.120 -0.013 0.000 0.260 46 V C 1.221 177.310 176.094 -0.008 0.000 1.100 46 V CA 1.782 64.070 62.300 -0.020 0.000 1.122 46 V CB -1.241 30.490 31.823 -0.155 0.000 0.721 46 V HN 0.433 nan 8.190 nan 0.000 0.483 47 H N -0.762 118.376 119.070 0.114 0.000 2.539 47 H HA 0.369 4.917 4.556 -0.014 0.000 0.269 47 H C 2.060 177.452 175.328 0.107 0.000 0.980 47 H CA 0.382 56.496 56.048 0.110 0.000 1.152 47 H CB 0.266 30.116 29.762 0.146 0.000 1.407 47 H HN 0.365 nan 8.280 nan 0.000 0.564 48 I N 1.294 121.988 120.570 0.206 0.000 2.163 48 I HA -0.188 3.974 4.170 -0.013 0.000 0.243 48 I C -0.685 175.503 176.117 0.117 0.000 1.085 48 I CA 1.171 62.559 61.300 0.146 0.000 1.347 48 I CB -0.802 37.289 38.000 0.152 0.000 1.044 48 I HN 0.208 nan 8.210 nan 0.000 0.408 49 P HA -0.175 nan 4.420 nan 0.000 0.217 49 P C 1.779 179.127 177.300 0.080 0.000 1.150 49 P CA 1.092 64.243 63.100 0.084 0.000 0.832 49 P CB 0.030 31.774 31.700 0.074 0.000 0.787 50 L N -0.466 120.819 121.223 0.103 0.000 2.017 50 L HA -0.133 4.199 4.340 -0.013 0.000 0.208 50 L C 2.098 179.009 176.870 0.068 0.000 1.073 50 L CA 1.933 56.823 54.840 0.084 0.000 0.745 50 L CB -1.188 40.933 42.059 0.105 0.000 0.894 50 L HN -0.190 nan 8.230 nan 0.000 0.432 51 V N -0.382 119.585 119.914 0.089 0.000 2.343 51 V HA -0.312 3.800 4.120 -0.013 0.000 0.247 51 V C 2.566 178.678 176.094 0.031 0.000 1.051 51 V CA 1.979 64.315 62.300 0.059 0.000 1.036 51 V CB -0.772 31.079 31.823 0.046 0.000 0.654 51 V HN 0.564 nan 8.190 nan 0.000 0.451 52 Q N -0.141 119.684 119.800 0.041 0.000 2.170 52 Q HA -0.166 4.166 4.340 -0.013 0.000 0.203 52 Q C 2.367 178.385 176.000 0.029 0.000 0.976 52 Q CA 1.740 57.563 55.803 0.034 0.000 0.858 52 Q CB -0.364 28.402 28.738 0.047 0.000 0.907 52 Q HN 0.694 nan 8.270 nan 0.000 0.433 53 A N 0.587 123.425 122.820 0.031 0.000 1.968 53 A HA -0.104 4.208 4.320 -0.013 0.000 0.217 53 A C 1.830 179.422 177.584 0.013 0.000 1.169 53 A CA 1.033 53.084 52.037 0.023 0.000 0.638 53 A CB 0.133 19.149 19.000 0.026 0.000 0.812 53 A HN 0.019 nan 8.150 nan 0.000 0.446 54 K N -1.392 119.014 120.400 0.010 0.000 2.350 54 K HA 0.242 4.554 4.320 -0.013 0.000 0.196 54 K C 0.090 176.680 176.600 -0.015 0.000 1.084 54 K CA -0.190 56.096 56.287 -0.003 0.000 0.967 54 K CB -0.466 32.031 32.500 -0.006 0.000 0.950 54 K HN 0.389 nan 8.250 nan 0.000 0.512 55 L N 2.716 123.926 121.223 -0.020 0.000 2.361 55 L HA 0.105 4.437 4.340 -0.013 0.000 0.278 55 L C 0.709 177.553 176.870 -0.043 0.000 1.113 55 L CA 0.523 55.329 54.840 -0.057 0.000 0.849 55 L CB 0.514 42.528 42.059 -0.075 0.000 1.155 55 L HN -0.025 nan 8.230 nan 0.000 0.452 56 R N 2.012 122.481 120.500 -0.051 0.000 2.521 56 R HA 0.198 4.530 4.340 -0.013 0.000 0.289 56 R C 0.002 176.298 176.300 -0.006 0.000 0.936 56 R CA -0.241 55.849 56.100 -0.016 0.000 1.089 56 R CB -0.230 30.067 30.300 -0.005 0.000 1.348 56 R HN 0.670 nan 8.270 nan 0.000 0.536 57 N N 3.928 122.604 118.700 -0.040 0.000 2.411 57 N HA -0.021 4.711 4.740 -0.013 0.000 0.261 57 N C -1.551 174.031 175.510 0.121 0.000 1.248 57 N CA -0.732 52.340 53.050 0.037 0.000 0.885 57 N CB 1.301 39.795 38.487 0.011 0.000 1.062 57 N HN -0.032 nan 8.380 nan 0.000 0.471 58 P HA -0.055 nan 4.420 nan 0.000 0.230 58 P C 0.408 177.757 177.300 0.081 0.000 1.158 58 P CA 0.794 63.940 63.100 0.075 0.000 0.769 58 P CB 0.417 32.142 31.700 0.041 0.000 0.807 59 K N -1.015 119.454 120.400 0.116 0.000 2.487 59 K HA 0.062 4.374 4.320 -0.013 0.000 0.192 59 K C 0.351 176.927 176.600 -0.039 0.000 1.027 59 K CA 0.139 56.431 56.287 0.008 0.000 1.054 59 K CB -0.297 32.157 32.500 -0.077 0.000 0.824 59 K HN 0.291 nan 8.250 nan 0.000 0.510 60 Y N -0.650 119.602 120.300 -0.081 0.000 2.387 60 Y HA 0.368 4.911 4.550 -0.011 0.000 0.330 60 Y C 0.283 176.090 175.900 -0.155 0.000 1.133 60 Y CA -0.991 57.036 58.100 -0.121 0.000 1.152 60 Y CB 1.655 40.074 38.460 -0.068 0.000 1.215 60 Y HN -0.359 nan 8.280 nan 0.000 0.466 61 V N 3.984 123.815 119.914 -0.138 0.000 3.102 61 V HA 0.588 4.700 4.120 -0.013 0.000 0.312 61 V C -0.993 174.932 176.094 -0.282 0.000 1.135 61 V CA -1.059 61.093 62.300 -0.248 0.000 1.022 61 V CB 2.268 33.813 31.823 -0.464 0.000 1.056 61 V HN 0.633 nan 8.190 nan 0.000 0.436 62 I N 3.229 123.667 120.570 -0.219 0.000 2.412 62 I HA 0.546 4.708 4.170 -0.013 0.000 0.296 62 I C -0.022 176.024 176.117 -0.119 0.000 0.987 62 I CA -0.043 61.162 61.300 -0.158 0.000 1.180 62 I CB 1.899 39.858 38.000 -0.068 0.000 1.340 62 I HN 0.585 nan 8.210 nan 0.000 0.455 63 S N 3.932 119.579 115.700 -0.088 0.000 2.566 63 S HA 0.832 5.294 4.470 -0.013 0.000 0.298 63 S C -0.389 174.236 174.600 0.041 0.000 1.083 63 S CA -0.514 57.720 58.200 0.057 0.000 0.978 63 S CB 1.591 64.830 63.200 0.066 0.000 1.073 63 S HN 0.675 nan 8.310 nan 0.000 0.491 64 A N 2.195 125.088 122.820 0.122 0.000 2.287 64 A HA 0.452 4.764 4.320 -0.013 0.000 0.273 64 A C 0.633 178.192 177.584 -0.042 0.000 1.091 64 A CA -0.258 51.816 52.037 0.063 0.000 0.817 64 A CB 0.271 19.408 19.000 0.229 0.000 1.069 64 A HN 0.947 nan 8.150 nan 0.000 0.492 65 Q N -0.540 119.139 119.800 -0.202 0.000 2.392 65 Q HA 0.109 4.441 4.340 -0.013 0.000 0.203 65 Q C -0.237 175.679 176.000 -0.141 0.000 0.917 65 Q CA 0.372 56.057 55.803 -0.196 0.000 0.939 65 Q CB 0.235 28.800 28.738 -0.288 0.000 1.063 65 Q HN 0.745 nan 8.270 nan 0.000 0.516 66 N N -1.122 117.522 118.700 -0.094 0.000 3.533 66 N HA 0.534 5.266 4.740 -0.013 0.000 0.229 66 N C -2.200 173.407 175.510 0.161 0.000 1.418 66 N CA 0.001 53.060 53.050 0.015 0.000 0.880 66 N CB 1.069 39.568 38.487 0.020 0.000 1.415 66 N HN -0.022 nan 8.380 nan 0.000 0.491 67 A N 0.139 123.003 122.820 0.073 0.000 2.566 67 A HA 0.656 4.968 4.320 -0.013 0.000 0.290 67 A C -1.413 176.138 177.584 -0.054 0.000 1.071 67 A CA -0.570 51.490 52.037 0.037 0.000 0.658 67 A CB 0.335 19.286 19.000 -0.082 0.000 1.285 67 A HN 0.848 nan 8.150 nan 0.000 0.427 68 I N -1.858 118.658 120.570 -0.090 0.000 2.707 68 I HA 0.795 4.957 4.170 -0.013 0.000 0.309 68 I C 0.980 177.010 176.117 -0.146 0.000 1.001 68 I CA -0.433 60.778 61.300 -0.148 0.000 1.129 68 I CB 2.092 39.959 38.000 -0.222 0.000 1.308 68 I HN 0.779 nan 8.210 nan 0.000 0.466 69 A N 3.570 126.295 122.820 -0.159 0.000 1.929 69 A HA 0.110 4.422 4.320 -0.013 0.000 0.216 69 A C 0.990 178.536 177.584 -0.063 0.000 1.176 69 A CA 1.052 53.022 52.037 -0.111 0.000 0.628 69 A CB -0.188 18.751 19.000 -0.102 0.000 0.816 69 A HN 0.780 nan 8.150 nan 0.000 0.444 70 K N -0.158 120.197 120.400 -0.075 0.000 2.426 70 K HA 0.500 4.812 4.320 -0.013 0.000 0.251 70 K C -0.826 175.838 176.600 0.106 0.000 0.941 70 K CA -0.522 55.776 56.287 0.018 0.000 0.808 70 K CB 2.094 34.624 32.500 0.051 0.000 1.265 70 K HN 0.137 nan 8.250 nan 0.000 0.432 71 S N 0.391 116.172 115.700 0.134 0.000 2.584 71 S HA 0.608 5.070 4.470 -0.013 0.000 0.270 71 S C 0.457 175.214 174.600 0.262 0.000 1.346 71 S CA 0.395 58.698 58.200 0.173 0.000 1.018 71 S CB 1.072 64.323 63.200 0.085 0.000 0.899 71 S HN 0.905 nan 8.310 nan 0.000 0.542 72 G N -0.065 108.828 108.800 0.154 0.000 2.288 72 G HA2 0.358 4.310 3.960 -0.013 0.000 0.227 72 G HA3 0.358 4.310 3.960 -0.013 0.000 0.227 72 G C -1.016 173.602 174.900 -0.470 0.000 1.339 72 G CA -0.348 44.673 45.100 -0.133 0.000 1.057 72 G HN 1.063 nan 8.290 nan 0.000 0.470 73 A N -0.021 122.229 122.820 -0.950 0.000 3.056 73 A HA 0.683 4.995 4.320 -0.013 0.000 0.274 73 A C -0.705 176.300 177.584 -0.964 0.000 1.661 73 A CA -0.050 51.555 52.037 -0.721 0.000 1.363 73 A CB -1.167 17.550 19.000 -0.472 0.000 1.139 73 A HN 0.965 nan 8.150 nan 0.000 0.598 74 F N 0.374 120.308 119.950 -0.026 0.000 2.622 74 F HA 0.215 4.735 4.527 -0.013 0.000 0.338 74 F C 0.665 176.443 175.800 -0.037 0.000 1.334 74 F CA -0.779 57.204 58.000 -0.029 0.000 1.179 74 F CB 0.382 39.363 39.000 -0.032 0.000 1.471 74 F HN 0.141 nan 8.300 nan 0.000 0.576 75 T N 1.077 115.658 114.554 0.044 0.000 2.866 75 T HA 0.346 4.688 4.350 -0.013 0.000 0.293 75 T C 1.220 175.937 174.700 0.030 0.000 1.005 75 T CA 1.688 63.797 62.100 0.015 0.000 1.162 75 T CB 0.510 69.375 68.868 -0.006 0.000 0.968 75 T HN 0.991 nan 8.240 nan 0.000 0.530 76 G N 2.952 111.755 108.800 0.006 0.000 2.241 76 G HA2 -0.182 3.770 3.960 -0.013 0.000 0.244 76 G HA3 -0.182 3.770 3.960 -0.013 0.000 0.244 76 G C 0.044 174.930 174.900 -0.023 0.000 0.998 76 G CA -0.294 44.802 45.100 -0.006 0.000 0.621 76 G HN 0.621 nan 8.290 nan 0.000 0.519 77 E N -0.197 119.996 120.200 -0.012 0.000 2.250 77 E HA 0.664 5.006 4.350 -0.013 0.000 0.265 77 E C -0.239 176.265 176.600 -0.160 0.000 1.033 77 E CA -0.587 55.781 56.400 -0.053 0.000 0.888 77 E CB 2.248 31.952 29.700 0.006 0.000 1.151 77 E HN 0.245 nan 8.360 nan 0.000 0.412 78 V N 1.444 121.176 119.914 -0.303 0.000 2.487 78 V HA 0.257 4.369 4.120 -0.013 0.000 0.298 78 V C 0.182 176.153 176.094 -0.205 0.000 1.028 78 V CA -0.690 61.363 62.300 -0.411 0.000 0.860 78 V CB 1.674 32.854 31.823 -1.070 0.000 0.991 78 V HN 0.756 nan 8.190 nan 0.000 0.427 79 S N 4.731 120.368 115.700 -0.104 0.000 2.687 79 S HA 0.543 5.005 4.470 -0.013 0.000 0.283 79 S C 0.989 175.594 174.600 0.007 0.000 1.170 79 S CA -0.708 57.467 58.200 -0.042 0.000 1.008 79 S CB 1.391 64.594 63.200 0.007 0.000 1.026 79 S HN 0.578 nan 8.310 nan 0.000 0.541 80 M N 0.737 120.343 119.600 0.011 0.000 2.117 80 M HA 0.006 4.478 4.480 -0.013 0.000 0.262 80 M C -0.994 175.466 176.300 0.267 0.000 1.065 80 M CA 1.585 56.957 55.300 0.121 0.000 1.114 80 M CB -1.610 30.984 32.600 -0.010 0.000 1.361 80 M HN 0.520 nan 8.290 nan 0.000 0.408 81 P HA -0.100 nan 4.420 nan 0.000 0.217 81 P C 1.392 178.751 177.300 0.099 0.000 1.150 81 P CA 1.285 64.457 63.100 0.120 0.000 0.832 81 P CB -0.144 31.602 31.700 0.076 0.000 0.787 82 I N -1.347 119.269 120.570 0.078 0.000 2.179 82 I HA -0.230 3.932 4.170 -0.013 0.000 0.242 82 I C 2.253 178.420 176.117 0.082 0.000 1.088 82 I CA 1.355 62.685 61.300 0.051 0.000 1.357 82 I CB -0.587 37.414 38.000 0.003 0.000 1.051 82 I HN -0.101 nan 8.210 nan 0.000 0.409 83 L N 0.320 121.630 121.223 0.145 0.000 2.046 83 L HA -0.240 4.092 4.340 -0.013 0.000 0.208 83 L C 2.567 179.539 176.870 0.170 0.000 1.077 83 L CA 1.314 56.282 54.840 0.213 0.000 0.747 83 L CB -0.493 41.794 42.059 0.381 0.000 0.896 83 L HN 0.138 nan 8.230 nan 0.000 0.432 84 K N 0.428 120.922 120.400 0.156 0.000 2.057 84 K HA -0.232 4.080 4.320 -0.013 0.000 0.207 84 K C 1.692 178.303 176.600 0.018 0.000 1.049 84 K CA 1.720 58.009 56.287 0.004 0.000 0.931 84 K CB -0.232 32.246 32.500 -0.037 0.000 0.714 84 K HN 0.253 nan 8.250 nan 0.000 0.440 85 D N -0.283 120.140 120.400 0.039 0.000 2.144 85 D HA -0.139 4.493 4.640 -0.013 0.000 0.199 85 D C 1.562 177.884 176.300 0.036 0.000 0.984 85 D CA 0.981 54.998 54.000 0.029 0.000 0.834 85 D CB 0.028 40.845 40.800 0.029 0.000 0.955 85 D HN 0.302 nan 8.370 nan 0.000 0.465 86 I N -1.111 119.490 120.570 0.053 0.000 3.684 86 I HA 0.159 4.321 4.170 -0.013 0.000 0.304 86 I C 1.093 177.253 176.117 0.071 0.000 1.278 86 I CA 0.711 62.045 61.300 0.058 0.000 1.272 86 I CB -0.085 37.953 38.000 0.063 0.000 1.029 86 I HN 0.357 nan 8.210 nan 0.000 0.458 87 G N 0.611 109.457 108.800 0.077 0.000 2.144 87 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.218 87 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.218 87 G C 0.099 175.100 174.900 0.168 0.000 0.988 87 G CA 0.052 45.216 45.100 0.107 0.000 0.659 87 G HN 0.166 nan 8.290 nan 0.000 0.522 88 V N 1.518 121.519 119.914 0.144 0.000 2.350 88 V HA 0.583 4.695 4.120 -0.013 0.000 0.276 88 V C 0.680 176.839 176.094 0.107 0.000 1.028 88 V CA 0.243 62.633 62.300 0.151 0.000 0.860 88 V CB 0.973 32.913 31.823 0.195 0.000 0.990 88 V HN 0.647 nan 8.190 nan 0.000 0.453 89 H N 0.675 119.767 119.070 0.037 0.000 2.649 89 H HA 0.395 4.942 4.556 -0.014 0.000 0.258 89 H C -0.904 174.451 175.328 0.044 0.000 1.165 89 H CA -0.703 55.173 56.048 -0.287 0.000 1.006 89 H CB 0.061 29.645 29.762 -0.296 0.000 1.743 89 H HN 0.491 nan 8.280 nan 0.000 0.609 90 W N 0.958 122.229 121.300 -0.048 0.000 2.761 90 W HA 0.628 5.278 4.660 -0.016 0.000 0.340 90 W C -1.142 175.521 176.519 0.241 0.000 1.072 90 W CA -1.219 56.187 57.345 0.102 0.000 1.215 90 W CB 2.296 31.711 29.460 -0.075 0.000 1.420 90 W HN 0.004 nan 8.180 nan 0.000 0.519 91 V N 4.710 124.829 119.914 0.342 0.000 2.932 91 V HA 0.523 4.635 4.120 -0.013 0.000 0.307 91 V C -0.990 175.153 176.094 0.080 0.000 1.147 91 V CA -1.061 61.321 62.300 0.136 0.000 0.951 91 V CB 1.782 33.533 31.823 -0.121 0.000 1.031 91 V HN 0.431 nan 8.190 nan 0.000 0.426 92 I N 6.765 127.367 120.570 0.053 0.000 2.371 92 I HA 0.443 4.605 4.170 -0.013 0.000 0.290 92 I C -0.529 175.588 176.117 -0.001 0.000 1.028 92 I CA -0.149 61.173 61.300 0.038 0.000 1.345 92 I CB 1.086 39.110 38.000 0.040 0.000 1.407 92 I HN 0.382 nan 8.210 nan 0.000 0.501 93 L N 4.886 126.102 121.223 -0.012 0.000 2.401 93 L HA 0.562 4.894 4.340 -0.013 0.000 0.266 93 L C 0.754 177.614 176.870 -0.016 0.000 0.991 93 L CA -0.640 54.181 54.840 -0.031 0.000 0.818 93 L CB 1.959 43.970 42.059 -0.080 0.000 1.321 93 L HN 0.850 nan 8.230 nan 0.000 0.413 94 G N 0.270 109.067 108.800 -0.005 0.000 2.160 94 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.251 94 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.251 94 G C 0.307 175.197 174.900 -0.017 0.000 1.008 94 G CA 0.109 45.199 45.100 -0.017 0.000 0.724 94 G HN 0.801 nan 8.290 nan 0.000 0.514 95 H N 0.667 119.708 119.070 -0.050 0.000 3.016 95 H HA 0.211 4.759 4.556 -0.013 0.000 0.345 95 H C 1.785 177.060 175.328 -0.088 0.000 1.066 95 H CA 1.102 57.111 56.048 -0.064 0.000 1.390 95 H CB 0.992 30.728 29.762 -0.044 0.000 1.344 95 H HN 0.196 nan 8.280 nan 0.000 0.605 96 S N 2.969 118.337 115.700 -0.554 0.000 2.387 96 S HA -0.188 4.274 4.470 -0.013 0.000 0.230 96 S C 1.678 176.164 174.600 -0.190 0.000 1.035 96 S CA 1.882 59.888 58.200 -0.324 0.000 1.014 96 S CB -0.019 62.940 63.200 -0.402 0.000 0.836 96 S HN 0.762 nan 8.310 nan 0.000 0.466 97 E N 0.236 120.482 120.200 0.076 0.000 2.153 97 E HA -0.098 4.244 4.350 -0.013 0.000 0.194 97 E C 2.500 178.993 176.600 -0.178 0.000 0.988 97 E CA 0.989 57.263 56.400 -0.209 0.000 0.811 97 E CB -0.052 29.685 29.700 0.060 0.000 0.746 97 E HN 0.491 nan 8.360 nan 0.000 0.466 98 R N 0.371 120.933 120.500 0.102 0.000 2.093 98 R HA 0.041 4.373 4.340 -0.013 0.000 0.224 98 R C 2.290 178.620 176.300 0.050 0.000 1.101 98 R CA 0.639 56.856 56.100 0.196 0.000 0.979 98 R CB -0.148 30.286 30.300 0.224 0.000 0.877 98 R HN 0.089 nan 8.270 nan 0.000 0.441 99 R N -0.076 120.405 120.500 -0.032 0.000 2.096 99 R HA -0.068 4.264 4.340 -0.013 0.000 0.235 99 R C 1.939 178.180 176.300 -0.099 0.000 1.127 99 R CA 1.788 57.852 56.100 -0.060 0.000 0.968 99 R CB -0.193 30.056 30.300 -0.086 0.000 0.861 99 R HN 0.175 nan 8.270 nan 0.000 0.440 100 T N -0.611 113.817 114.554 -0.211 0.000 2.953 100 T HA 0.002 4.344 4.350 -0.013 0.000 0.247 100 T C 1.108 175.695 174.700 -0.189 0.000 1.029 100 T CA 0.866 62.817 62.100 -0.248 0.000 1.144 100 T CB -0.069 68.545 68.868 -0.422 0.000 0.870 100 T HN 0.155 nan 8.240 nan 0.000 0.446 101 Y N -0.586 119.523 120.300 -0.319 0.000 2.476 101 Y HA 0.278 4.821 4.550 -0.013 0.000 0.283 101 Y C 0.803 176.412 175.900 -0.485 0.000 1.109 101 Y CA -0.655 57.109 58.100 -0.560 0.000 1.246 101 Y CB -0.083 37.669 38.460 -1.179 0.000 1.068 101 Y HN 0.258 nan 8.280 nan 0.000 0.552 102 Y N -0.919 119.473 120.300 0.154 0.000 2.716 102 Y HA 0.533 5.075 4.550 -0.014 0.000 0.260 102 Y C 1.541 177.472 175.900 0.051 0.000 1.141 102 Y CA -0.867 57.293 58.100 0.100 0.000 1.168 102 Y CB 0.634 39.152 38.460 0.097 0.000 1.189 102 Y HN 0.147 nan 8.280 nan 0.000 0.549 103 G N 0.279 109.152 108.800 0.122 0.000 2.162 103 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.260 103 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.260 103 G C 0.041 174.971 174.900 0.049 0.000 0.976 103 G CA -0.086 45.060 45.100 0.075 0.000 0.655 103 G HN 0.440 nan 8.290 nan 0.000 0.533 104 E N 2.350 122.579 120.200 0.048 0.000 1.932 104 E HA 0.342 4.684 4.350 -0.013 0.000 0.275 104 E C 1.209 177.808 176.600 -0.003 0.000 1.159 104 E CA 0.369 56.783 56.400 0.022 0.000 0.905 104 E CB 0.284 30.001 29.700 0.029 0.000 1.059 104 E HN 0.552 nan 8.360 nan 0.000 0.400 105 T N -0.259 114.292 114.554 -0.005 0.000 2.726 105 T HA 0.011 4.353 4.350 -0.013 0.000 0.294 105 T C 0.942 175.628 174.700 -0.023 0.000 1.013 105 T CA -0.724 61.368 62.100 -0.013 0.000 0.996 105 T CB 0.934 69.797 68.868 -0.008 0.000 1.016 105 T HN 0.156 nan 8.240 nan 0.000 0.529 106 D N 0.078 120.462 120.400 -0.026 0.000 2.123 106 D HA -0.117 4.515 4.640 -0.013 0.000 0.196 106 D C 1.932 178.215 176.300 -0.029 0.000 0.992 106 D CA 1.601 55.582 54.000 -0.032 0.000 0.833 106 D CB -0.301 40.480 40.800 -0.032 0.000 0.954 106 D HN 0.831 nan 8.370 nan 0.000 0.455 107 E N 0.735 120.922 120.200 -0.021 0.000 2.051 107 E HA -0.123 4.219 4.350 -0.013 0.000 0.192 107 E C 2.184 178.768 176.600 -0.027 0.000 0.991 107 E CA 0.793 57.181 56.400 -0.019 0.000 0.799 107 E CB -0.382 29.311 29.700 -0.012 0.000 0.748 107 E HN 0.287 nan 8.360 nan 0.000 0.449 108 I N -0.385 120.169 120.570 -0.026 0.000 2.179 108 I HA -0.254 3.908 4.170 -0.013 0.000 0.242 108 I C 2.232 178.323 176.117 -0.043 0.000 1.088 108 I CA 0.826 62.107 61.300 -0.032 0.000 1.357 108 I CB -0.200 37.787 38.000 -0.023 0.000 1.051 108 I HN 0.058 nan 8.210 nan 0.000 0.409 109 V N 1.018 120.907 119.914 -0.041 0.000 2.295 109 V HA -0.323 3.789 4.120 -0.013 0.000 0.246 109 V C 2.723 178.777 176.094 -0.066 0.000 1.049 109 V CA 2.067 64.335 62.300 -0.053 0.000 1.024 109 V CB -1.112 30.680 31.823 -0.052 0.000 0.648 109 V HN 0.509 nan 8.190 nan 0.000 0.447 110 A N -0.568 122.218 122.820 -0.058 0.000 1.908 110 A HA -0.327 3.985 4.320 -0.013 0.000 0.218 110 A C 2.185 179.731 177.584 -0.063 0.000 1.181 110 A CA 2.337 54.337 52.037 -0.061 0.000 0.627 110 A CB -0.578 18.398 19.000 -0.039 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.445 111 Q N 0.015 119.783 119.800 -0.054 0.000 2.084 111 Q HA -0.132 4.200 4.340 -0.013 0.000 0.202 111 Q C 1.971 177.927 176.000 -0.074 0.000 0.978 111 Q CA 2.149 57.919 55.803 -0.055 0.000 0.844 111 Q CB -0.244 28.465 28.738 -0.048 0.000 0.898 111 Q HN 0.684 nan 8.270 nan 0.000 0.426 112 K N -0.863 119.486 120.400 -0.085 0.000 2.057 112 K HA -0.111 4.201 4.320 -0.013 0.000 0.207 112 K C 2.013 178.536 176.600 -0.128 0.000 1.049 112 K CA 1.510 57.731 56.287 -0.109 0.000 0.931 112 K CB -0.204 32.232 32.500 -0.107 0.000 0.714 112 K HN 0.081 nan 8.250 nan 0.000 0.440 113 V N 0.929 120.770 119.914 -0.123 0.000 2.343 113 V HA -0.263 3.849 4.120 -0.013 0.000 0.247 113 V C 2.449 178.462 176.094 -0.135 0.000 1.051 113 V CA 2.046 64.258 62.300 -0.146 0.000 1.036 113 V CB -0.415 31.311 31.823 -0.161 0.000 0.654 113 V HN 0.379 nan 8.190 nan 0.000 0.451 114 S N -0.727 114.908 115.700 -0.109 0.000 2.368 114 S HA -0.207 4.255 4.470 -0.013 0.000 0.225 114 S C 2.009 176.571 174.600 -0.063 0.000 1.030 114 S CA 1.537 59.687 58.200 -0.085 0.000 0.999 114 S CB -0.248 62.917 63.200 -0.059 0.000 0.844 114 S HN 0.652 nan 8.310 nan 0.000 0.459 115 E N 1.083 121.244 120.200 -0.065 0.000 2.106 115 E HA -0.063 4.279 4.350 -0.013 0.000 0.192 115 E C 2.393 178.974 176.600 -0.032 0.000 0.984 115 E CA 1.074 57.446 56.400 -0.046 0.000 0.806 115 E CB -0.541 29.121 29.700 -0.063 0.000 0.750 115 E HN 0.620 nan 8.360 nan 0.000 0.458 116 A N 1.017 123.781 122.820 -0.093 0.000 1.902 116 A HA -0.183 4.129 4.320 -0.013 0.000 0.217 116 A C 2.604 180.248 177.584 0.099 0.000 1.181 116 A CA 1.351 53.336 52.037 -0.087 0.000 0.623 116 A CB -0.893 17.925 19.000 -0.303 0.000 0.818 116 A HN 0.325 nan 8.150 nan 0.000 0.443 117 C N -0.635 118.662 119.300 -0.004 0.000 2.429 117 C HA -0.070 4.382 4.460 -0.013 0.000 0.277 117 C C 2.678 177.682 174.990 0.023 0.000 1.262 117 C CA 1.269 60.282 59.018 -0.007 0.000 1.733 117 C CB -1.055 26.635 27.740 -0.083 0.000 2.010 117 C HN 0.610 nan 8.230 nan 0.000 0.483 118 K N 0.279 120.691 120.400 0.019 0.000 2.147 118 K HA -0.169 4.143 4.320 -0.013 0.000 0.205 118 K C 1.799 178.429 176.600 0.050 0.000 1.049 118 K CA 1.254 57.555 56.287 0.024 0.000 0.936 118 K CB -0.199 32.310 32.500 0.015 0.000 0.722 118 K HN 0.627 nan 8.250 nan 0.000 0.446 119 Q N -0.568 119.298 119.800 0.110 0.000 2.322 119 Q HA 0.071 4.403 4.340 -0.013 0.000 0.203 119 Q C 0.450 176.503 176.000 0.089 0.000 0.923 119 Q CA 0.341 56.232 55.803 0.146 0.000 0.949 119 Q CB 0.834 29.733 28.738 0.269 0.000 1.039 119 Q HN 0.509 nan 8.270 nan 0.000 0.496 120 G N 0.649 109.483 108.800 0.056 0.000 2.136 120 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.242 120 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.242 120 G C -0.221 174.610 174.900 -0.116 0.000 0.989 120 G CA -0.383 44.686 45.100 -0.052 0.000 0.682 120 G HN 0.255 nan 8.290 nan 0.000 0.522 121 F N 0.542 120.453 119.950 -0.065 0.000 2.389 121 F HA 0.646 5.164 4.527 -0.014 0.000 0.337 121 F C 1.245 176.894 175.800 -0.250 0.000 1.112 121 F CA -0.625 57.311 58.000 -0.108 0.000 1.192 121 F CB 0.713 39.656 39.000 -0.094 0.000 1.185 121 F HN -0.067 nan 8.300 nan 0.000 0.552 122 M N 3.036 122.438 119.600 -0.330 0.000 2.185 122 M HA 0.261 4.733 4.480 -0.013 0.000 0.357 122 M C -0.732 175.299 176.300 -0.447 0.000 1.260 122 M CA -0.285 54.587 55.300 -0.714 0.000 1.124 122 M CB 0.758 32.192 32.600 -1.943 0.000 1.600 122 M HN 0.153 nan 8.290 nan 0.000 0.467 123 V N 5.610 125.341 119.914 -0.304 0.000 2.448 123 V HA 0.457 4.569 4.120 -0.013 0.000 0.295 123 V C 0.043 176.081 176.094 -0.095 0.000 1.025 123 V CA -0.633 61.579 62.300 -0.147 0.000 0.859 123 V CB 1.949 33.682 31.823 -0.149 0.000 0.988 123 V HN 0.674 nan 8.190 nan 0.000 0.431 124 I N 4.624 125.205 120.570 0.018 0.000 2.287 124 I HA 0.505 4.667 4.170 -0.013 0.000 0.290 124 I C 0.650 176.769 176.117 0.004 0.000 1.069 124 I CA -0.109 61.226 61.300 0.058 0.000 1.237 124 I CB 1.079 39.169 38.000 0.149 0.000 1.418 124 I HN 0.684 nan 8.210 nan 0.000 0.481 125 A N 6.348 129.147 122.820 -0.036 0.000 2.260 125 A HA 0.496 4.808 4.320 -0.013 0.000 0.308 125 A C -0.293 177.262 177.584 -0.048 0.000 1.254 125 A CA -0.351 51.649 52.037 -0.062 0.000 0.874 125 A CB 0.260 19.194 19.000 -0.110 0.000 1.153 125 A HN 0.758 nan 8.150 nan 0.000 0.527 126 C N 3.432 122.699 119.300 -0.055 0.000 2.350 126 C HA 0.734 5.186 4.460 -0.013 0.000 0.348 126 C C 0.448 175.383 174.990 -0.092 0.000 1.260 126 C CA -0.372 58.595 59.018 -0.085 0.000 1.966 126 C CB -0.756 26.905 27.740 -0.132 0.000 2.380 126 C HN 0.767 nan 8.230 nan 0.000 0.535 127 I N 0.511 121.035 120.570 -0.076 0.000 3.074 127 I HA 1.030 5.192 4.170 -0.013 0.000 0.310 127 I C -0.195 175.914 176.117 -0.013 0.000 1.153 127 I CA -0.536 60.740 61.300 -0.040 0.000 0.993 127 I CB 2.314 40.306 38.000 -0.012 0.000 1.237 127 I HN 0.825 nan 8.210 nan 0.000 0.443 128 G N 2.150 110.965 108.800 0.026 0.000 2.368 128 G HA2 0.310 4.262 3.960 -0.013 0.000 0.301 128 G HA3 0.310 4.262 3.960 -0.013 0.000 0.301 128 G C -1.788 173.135 174.900 0.037 0.000 1.640 128 G CA -0.685 44.447 45.100 0.053 0.000 0.941 128 G HN 1.003 nan 8.290 nan 0.000 0.695 129 E N 0.299 120.576 120.200 0.128 0.000 2.283 129 E HA 0.653 4.995 4.350 -0.013 0.000 0.267 129 E C 0.584 177.268 176.600 0.141 0.000 1.045 129 E CA -0.053 56.427 56.400 0.134 0.000 0.884 129 E CB 1.220 31.044 29.700 0.208 0.000 1.106 129 E HN 0.853 nan 8.360 nan 0.000 0.408 130 T N -0.440 114.198 114.554 0.140 0.000 2.816 130 T HA 0.139 4.481 4.350 -0.013 0.000 0.282 130 T C 1.271 176.149 174.700 0.297 0.000 0.993 130 T CA -0.654 61.551 62.100 0.175 0.000 0.994 130 T CB 0.703 69.624 68.868 0.089 0.000 1.025 130 T HN 0.399 nan 8.240 nan 0.000 0.529 131 L N 0.619 122.014 121.223 0.287 0.000 2.042 131 L HA -0.047 4.285 4.340 -0.013 0.000 0.210 131 L C 2.800 179.699 176.870 0.048 0.000 1.076 131 L CA 1.966 56.891 54.840 0.141 0.000 0.749 131 L CB -1.231 40.880 42.059 0.086 0.000 0.893 131 L HN 0.888 nan 8.230 nan 0.000 0.432 132 Q N -0.484 119.349 119.800 0.055 0.000 2.084 132 Q HA -0.236 4.096 4.340 -0.013 0.000 0.202 132 Q C 2.223 178.245 176.000 0.036 0.000 0.978 132 Q CA 1.939 57.759 55.803 0.029 0.000 0.844 132 Q CB -0.255 28.499 28.738 0.027 0.000 0.898 132 Q HN 0.656 nan 8.270 nan 0.000 0.426 133 Q N -0.559 119.278 119.800 0.062 0.000 2.084 133 Q HA -0.174 4.158 4.340 -0.013 0.000 0.202 133 Q C 2.169 178.211 176.000 0.070 0.000 0.978 133 Q CA 1.612 57.454 55.803 0.064 0.000 0.844 133 Q CB -0.208 28.577 28.738 0.079 0.000 0.898 133 Q HN 0.315 nan 8.270 nan 0.000 0.426 134 R N 0.818 121.377 120.500 0.098 0.000 2.073 134 R HA -0.205 4.127 4.340 -0.013 0.000 0.234 134 R C 1.950 178.252 176.300 0.003 0.000 1.134 134 R CA 1.622 57.768 56.100 0.076 0.000 0.952 134 R CB -0.030 30.310 30.300 0.066 0.000 0.850 134 R HN 0.052 nan 8.270 nan 0.000 0.433 135 E N 0.021 120.204 120.200 -0.027 0.000 2.268 135 E HA -0.041 4.301 4.350 -0.013 0.000 0.195 135 E C 1.085 177.676 176.600 -0.015 0.000 0.995 135 E CA 1.228 57.604 56.400 -0.040 0.000 0.836 135 E CB 0.034 29.709 29.700 -0.041 0.000 0.763 135 E HN 0.481 nan 8.360 nan 0.000 0.491 136 A N 0.157 122.978 122.820 0.002 0.000 2.278 136 A HA 0.110 4.422 4.320 -0.013 0.000 0.212 136 A C 0.688 178.279 177.584 0.011 0.000 1.213 136 A CA 0.562 52.603 52.037 0.007 0.000 0.840 136 A CB -0.375 18.631 19.000 0.011 0.000 0.866 136 A HN 0.293 nan 8.150 nan 0.000 0.489 137 N N -1.055 117.654 118.700 0.014 0.000 2.776 137 N HA -0.177 4.555 4.740 -0.013 0.000 0.249 137 N C 0.332 175.857 175.510 0.025 0.000 1.111 137 N CA 1.411 54.472 53.050 0.019 0.000 0.711 137 N CB -1.630 36.864 38.487 0.011 0.000 1.065 137 N HN 0.733 nan 8.380 nan 0.000 0.556 138 Q N -1.818 118.003 119.800 0.034 0.000 2.219 138 Q HA 0.219 4.551 4.340 -0.013 0.000 0.209 138 Q C 1.257 177.283 176.000 0.043 0.000 0.854 138 Q CA 0.437 56.260 55.803 0.033 0.000 0.960 138 Q CB 0.410 29.166 28.738 0.030 0.000 1.116 138 Q HN 0.336 nan 8.270 nan 0.000 0.500 139 T N 0.993 115.586 114.554 0.064 0.000 2.635 139 T HA -0.256 4.086 4.350 -0.013 0.000 0.267 139 T C 1.962 176.678 174.700 0.028 0.000 1.040 139 T CA 1.648 63.800 62.100 0.085 0.000 1.156 139 T CB -0.180 68.764 68.868 0.126 0.000 0.863 139 T HN 0.447 nan 8.240 nan 0.000 0.430 140 A N 1.562 124.386 122.820 0.007 0.000 1.877 140 A HA -0.139 4.173 4.320 -0.013 0.000 0.216 140 A C 2.230 179.792 177.584 -0.037 0.000 1.186 140 A CA 2.080 54.101 52.037 -0.026 0.000 0.620 140 A CB -0.636 18.358 19.000 -0.009 0.000 0.822 140 A HN 0.504 nan 8.150 nan 0.000 0.443 141 K N -0.254 120.137 120.400 -0.015 0.000 2.044 141 K HA -0.150 4.162 4.320 -0.013 0.000 0.210 141 K C 1.866 178.443 176.600 -0.039 0.000 1.049 141 K CA 1.962 58.237 56.287 -0.020 0.000 0.927 141 K CB -0.339 32.161 32.500 -0.001 0.000 0.713 141 K HN 0.250 nan 8.250 nan 0.000 0.443 142 V N 1.221 121.123 119.914 -0.020 0.000 2.270 142 V HA -0.230 3.882 4.120 -0.013 0.000 0.245 142 V C 2.408 178.470 176.094 -0.055 0.000 1.043 142 V CA 1.826 64.113 62.300 -0.021 0.000 1.014 142 V CB -0.293 31.540 31.823 0.017 0.000 0.645 142 V HN 0.449 nan 8.190 nan 0.000 0.447 143 V N -1.566 118.313 119.914 -0.059 0.000 2.515 143 V HA -0.168 3.944 4.120 -0.013 0.000 0.250 143 V C 2.153 178.126 176.094 -0.203 0.000 1.058 143 V CA 1.771 64.012 62.300 -0.099 0.000 1.064 143 V CB -0.834 30.925 31.823 -0.107 0.000 0.675 143 V HN 0.454 nan 8.190 nan 0.000 0.461 144 L N 0.731 121.809 121.223 -0.242 0.000 2.109 144 L HA -0.069 4.263 4.340 -0.013 0.000 0.207 144 L C 2.962 179.601 176.870 -0.386 0.000 1.086 144 L CA 1.725 56.303 54.840 -0.437 0.000 0.760 144 L CB -0.692 41.145 42.059 -0.369 0.000 0.910 144 L HN 0.485 nan 8.230 nan 0.000 0.437 145 S N -0.348 115.231 115.700 -0.202 0.000 2.368 145 S HA -0.218 4.244 4.470 -0.013 0.000 0.225 145 S C 1.958 176.475 174.600 -0.139 0.000 1.030 145 S CA 1.339 59.457 58.200 -0.137 0.000 0.999 145 S CB -0.023 63.135 63.200 -0.070 0.000 0.844 145 S HN 0.441 nan 8.310 nan 0.000 0.459 146 Q N -0.214 119.504 119.800 -0.136 0.000 2.084 146 Q HA -0.073 4.259 4.340 -0.013 0.000 0.202 146 Q C 2.313 178.226 176.000 -0.144 0.000 0.978 146 Q CA 1.931 57.666 55.803 -0.113 0.000 0.844 146 Q CB -0.443 28.241 28.738 -0.089 0.000 0.898 146 Q HN 0.528 nan 8.270 nan 0.000 0.426 147 T N 0.147 114.562 114.554 -0.232 0.000 2.777 147 T HA -0.144 4.198 4.350 -0.013 0.000 0.266 147 T C 1.962 176.501 174.700 -0.269 0.000 1.040 147 T CA 1.400 63.345 62.100 -0.259 0.000 1.141 147 T CB -0.275 68.354 68.868 -0.399 0.000 0.868 147 T HN 0.229 nan 8.240 nan 0.000 0.444 148 S N 0.937 116.389 115.700 -0.413 0.000 2.402 148 S HA -0.019 4.443 4.470 -0.013 0.000 0.229 148 S C 2.349 176.965 174.600 0.027 0.000 1.021 148 S CA 1.176 59.291 58.200 -0.142 0.000 0.974 148 S CB -0.464 62.694 63.200 -0.069 0.000 0.800 148 S HN 0.492 nan 8.310 nan 0.000 0.484 149 A N 1.503 124.304 122.820 -0.031 0.000 1.877 149 A HA -0.000 4.312 4.320 -0.013 0.000 0.216 149 A C 2.101 179.689 177.584 0.007 0.000 1.186 149 A CA 1.560 53.595 52.037 -0.004 0.000 0.620 149 A CB -0.800 18.183 19.000 -0.028 0.000 0.822 149 A HN 0.620 nan 8.150 nan 0.000 0.443 150 I N -0.216 120.344 120.570 -0.017 0.000 2.179 150 I HA -0.295 3.867 4.170 -0.013 0.000 0.242 150 I C 2.981 179.116 176.117 0.031 0.000 1.088 150 I CA 1.154 62.432 61.300 -0.036 0.000 1.357 150 I CB -0.352 37.590 38.000 -0.096 0.000 1.051 150 I HN 0.352 nan 8.210 nan 0.000 0.409 151 A N 0.678 123.608 122.820 0.183 0.000 1.940 151 A HA -0.188 4.124 4.320 -0.013 0.000 0.219 151 A C 2.476 180.226 177.584 0.277 0.000 1.176 151 A CA 1.817 54.101 52.037 0.410 0.000 0.631 151 A CB -0.843 18.591 19.000 0.723 0.000 0.814 151 A HN 0.459 nan 8.150 nan 0.000 0.446 152 A N -0.600 122.332 122.820 0.187 0.000 2.125 152 A HA -0.095 4.217 4.320 -0.013 0.000 0.219 152 A C 1.846 179.484 177.584 0.091 0.000 1.156 152 A CA 1.566 53.684 52.037 0.135 0.000 0.671 152 A CB -0.274 18.785 19.000 0.098 0.000 0.794 152 A HN 0.551 nan 8.150 nan 0.000 0.459 153 K N -0.878 119.561 120.400 0.065 0.000 2.373 153 K HA 0.384 4.696 4.320 -0.013 0.000 0.202 153 K C -0.655 175.958 176.600 0.021 0.000 1.025 153 K CA -0.080 56.224 56.287 0.029 0.000 1.115 153 K CB 0.357 32.855 32.500 -0.003 0.000 0.858 153 K HN 0.350 nan 8.250 nan 0.000 0.525 154 L N 1.559 122.817 121.223 0.058 0.000 2.346 154 L HA 0.269 4.601 4.340 -0.013 0.000 0.276 154 L C 0.631 177.585 176.870 0.140 0.000 1.006 154 L CA -0.905 53.964 54.840 0.047 0.000 0.817 154 L CB 1.788 43.813 42.059 -0.056 0.000 1.272 154 L HN 0.078 nan 8.230 nan 0.000 0.421 155 T N -1.942 112.677 114.554 0.107 0.000 2.813 155 T HA 0.085 4.427 4.350 -0.013 0.000 0.297 155 T C 0.977 175.820 174.700 0.239 0.000 1.036 155 T CA -0.462 61.717 62.100 0.133 0.000 1.044 155 T CB 1.392 70.308 68.868 0.081 0.000 0.993 155 T HN 0.710 nan 8.240 nan 0.000 0.535 156 K N 0.226 120.740 120.400 0.190 0.000 2.032 156 K HA -0.177 4.135 4.320 -0.013 0.000 0.209 156 K C 1.452 178.197 176.600 0.242 0.000 1.048 156 K CA 1.881 58.294 56.287 0.210 0.000 0.927 156 K CB -0.335 32.202 32.500 0.062 0.000 0.712 156 K HN 0.615 nan 8.250 nan 0.000 0.441 157 D N 0.276 120.763 120.400 0.145 0.000 2.264 157 D HA -0.100 4.532 4.640 -0.013 0.000 0.208 157 D C 1.618 177.986 176.300 0.114 0.000 0.966 157 D CA 1.016 55.082 54.000 0.111 0.000 0.864 157 D CB -0.091 40.746 40.800 0.062 0.000 0.933 157 D HN 0.368 nan 8.370 nan 0.000 0.499 158 A N -0.027 122.859 122.820 0.109 0.000 2.019 158 A HA -0.157 4.155 4.320 -0.013 0.000 0.219 158 A C 1.786 179.363 177.584 -0.011 0.000 1.164 158 A CA 0.720 52.765 52.037 0.013 0.000 0.644 158 A CB -1.059 17.908 19.000 -0.056 0.000 0.805 158 A HN 0.274 nan 8.150 nan 0.000 0.449 159 W N 0.120 121.420 121.300 0.001 0.000 2.468 159 W HA -0.075 4.577 4.660 -0.014 0.000 0.262 159 W C 1.811 178.326 176.519 -0.008 0.000 1.241 159 W CA 1.059 58.406 57.345 0.003 0.000 1.232 159 W CB -0.469 29.001 29.460 0.017 0.000 1.124 159 W HN 0.392 nan 8.180 nan 0.000 0.597 160 N N 0.036 118.833 118.700 0.162 0.000 2.443 160 N HA -0.160 4.572 4.740 -0.013 0.000 0.184 160 N C 1.302 176.819 175.510 0.012 0.000 1.037 160 N CA 1.160 54.262 53.050 0.087 0.000 0.896 160 N CB -0.076 38.445 38.487 0.057 0.000 0.959 160 N HN 0.287 nan 8.380 nan 0.000 0.442 161 Q N -1.010 118.767 119.800 -0.039 0.000 2.282 161 Q HA 0.212 4.544 4.340 -0.013 0.000 0.206 161 Q C -0.665 175.227 176.000 -0.179 0.000 0.878 161 Q CA -0.079 55.646 55.803 -0.130 0.000 0.944 161 Q CB 1.253 29.916 28.738 -0.125 0.000 1.100 161 Q HN 0.060 nan 8.270 nan 0.000 0.509 162 V N 1.120 120.955 119.914 -0.132 0.000 2.481 162 V HA 0.301 4.412 4.120 -0.013 0.000 0.286 162 V C -0.204 175.865 176.094 -0.043 0.000 1.042 162 V CA -0.582 61.617 62.300 -0.169 0.000 0.928 162 V CB 1.791 33.393 31.823 -0.368 0.000 0.986 162 V HN -0.143 nan 8.190 nan 0.000 0.462 163 V N 6.069 125.957 119.914 -0.043 0.000 2.487 163 V HA 0.471 4.583 4.120 -0.013 0.000 0.298 163 V C -0.241 175.871 176.094 0.030 0.000 1.028 163 V CA -0.557 61.768 62.300 0.042 0.000 0.860 163 V CB 1.833 33.712 31.823 0.094 0.000 0.991 163 V HN 0.621 nan 8.190 nan 0.000 0.427 164 L N 3.864 125.121 121.223 0.057 0.000 2.334 164 L HA 0.808 5.140 4.340 -0.013 0.000 0.277 164 L C 0.339 177.224 176.870 0.024 0.000 1.075 164 L CA -0.418 54.440 54.840 0.029 0.000 0.804 164 L CB 1.604 43.687 42.059 0.040 0.000 1.174 164 L HN 0.748 nan 8.230 nan 0.000 0.438 165 A N 3.008 125.833 122.820 0.008 0.000 2.310 165 A HA 0.376 4.688 4.320 -0.013 0.000 0.304 165 A C -1.281 176.296 177.584 -0.012 0.000 1.231 165 A CA -0.392 51.647 52.037 0.003 0.000 0.799 165 A CB 0.474 19.469 19.000 -0.008 0.000 1.162 165 A HN 0.554 nan 8.150 nan 0.000 0.486 166 Y N 2.430 122.654 120.300 -0.127 0.000 2.452 166 Y HA 0.418 4.959 4.550 -0.014 0.000 0.348 166 Y C -0.166 175.634 175.900 -0.167 0.000 0.985 166 Y CA -0.467 57.561 58.100 -0.120 0.000 1.214 166 Y CB 0.582 38.983 38.460 -0.100 0.000 1.136 166 Y HN 0.651 nan 8.280 nan 0.000 0.523 167 E N 9.103 128.893 120.200 -0.684 0.000 2.331 167 E HA 0.242 4.584 4.350 -0.013 0.000 0.243 167 E C -2.749 173.353 176.600 -0.830 0.000 0.925 167 E CA -2.249 53.676 56.400 -0.792 0.000 0.760 167 E CB 1.119 30.498 29.700 -0.535 0.000 1.254 167 E HN 0.469 nan 8.360 nan 0.000 0.419 168 P HA -0.043 nan 4.420 nan 0.000 0.267 168 P C 1.086 177.891 177.300 -0.825 0.000 1.205 168 P CA -0.035 62.499 63.100 -0.943 0.000 0.765 168 P CB 1.142 32.025 31.700 -1.361 0.000 0.828 169 V N 3.844 123.470 119.914 -0.479 0.000 2.407 169 V HA -0.184 3.928 4.120 -0.013 0.000 0.248 169 V C 2.101 178.082 176.094 -0.188 0.000 1.055 169 V CA 1.744 63.880 62.300 -0.273 0.000 1.049 169 V CB -1.362 30.390 31.823 -0.118 0.000 0.662 169 V HN 0.720 nan 8.190 nan 0.000 0.455 170 W N 0.536 121.815 121.300 -0.036 0.000 2.611 170 W HA 0.150 4.800 4.660 -0.016 0.000 0.251 170 W C 1.718 178.239 176.519 0.002 0.000 1.265 170 W CA 0.727 58.067 57.345 -0.008 0.000 1.295 170 W CB -0.649 28.816 29.460 0.010 0.000 1.129 170 W HN 0.308 nan 8.180 nan 0.000 0.630 171 A N 0.884 123.491 122.820 -0.354 0.000 2.267 171 A HA 0.253 4.565 4.320 -0.013 0.000 0.213 171 A C 0.818 178.319 177.584 -0.138 0.000 1.192 171 A CA -0.210 51.686 52.037 -0.234 0.000 0.851 171 A CB -0.419 18.268 19.000 -0.521 0.000 0.881 171 A HN 0.190 nan 8.150 nan 0.000 0.494 172 I N 0.721 121.198 120.570 -0.155 0.000 2.363 172 I HA 0.343 4.505 4.170 -0.013 0.000 0.292 172 I C 1.466 177.576 176.117 -0.012 0.000 1.075 172 I CA 0.722 61.964 61.300 -0.098 0.000 1.333 172 I CB 0.422 38.349 38.000 -0.122 0.000 1.415 172 I HN 0.403 nan 8.210 nan 0.000 0.502 173 G N 4.220 113.027 108.800 0.010 0.000 2.168 173 G HA2 -0.345 3.607 3.960 -0.013 0.000 0.263 173 G HA3 -0.345 3.607 3.960 -0.013 0.000 0.263 173 G C 0.814 175.741 174.900 0.046 0.000 0.977 173 G CA 0.822 45.943 45.100 0.035 0.000 0.659 173 G HN 0.690 nan 8.290 nan 0.000 0.533 174 T N -2.864 111.724 114.554 0.056 0.000 3.040 174 T HA 0.451 4.793 4.350 -0.013 0.000 0.250 174 T C 2.438 177.187 174.700 0.082 0.000 1.058 174 T CA 1.530 63.677 62.100 0.078 0.000 0.988 174 T CB 0.486 69.423 68.868 0.115 0.000 0.993 174 T HN 2.100 nan 8.240 nan 0.000 0.519 175 G N 1.885 110.731 108.800 0.076 0.000 2.220 175 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.269 175 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.269 175 G C 0.173 175.135 174.900 0.104 0.000 0.977 175 G CA 0.340 45.485 45.100 0.076 0.000 0.634 175 G HN 0.607 nan 8.290 nan 0.000 0.539 176 K N 0.993 121.481 120.400 0.148 0.000 2.222 176 K HA 0.527 4.839 4.320 -0.013 0.000 0.243 176 K C 0.583 177.348 176.600 0.276 0.000 1.160 176 K CA -0.403 56.016 56.287 0.220 0.000 1.090 176 K CB 1.531 34.202 32.500 0.285 0.000 1.694 176 K HN 0.192 nan 8.250 nan 0.000 0.361 177 V N 2.165 122.194 119.914 0.192 0.000 2.872 177 V HA 0.120 4.232 4.120 -0.013 0.000 0.307 177 V C 0.241 176.488 176.094 0.256 0.000 1.072 177 V CA -0.174 62.242 62.300 0.194 0.000 1.148 177 V CB 0.662 32.560 31.823 0.125 0.000 0.954 177 V HN 0.777 nan 8.190 nan 0.000 0.490 178 A N 4.889 127.835 122.820 0.210 0.000 2.462 178 A HA 0.493 4.805 4.320 -0.013 0.000 0.243 178 A C 0.685 178.280 177.584 0.018 0.000 1.076 178 A CA 0.373 52.541 52.037 0.218 0.000 0.773 178 A CB -0.039 19.023 19.000 0.105 0.000 1.010 178 A HN 1.332 nan 8.150 nan 0.000 0.493 179 T N 0.431 115.034 114.554 0.083 0.000 2.802 179 T HA 0.302 4.644 4.350 -0.013 0.000 0.305 179 T C -1.806 172.859 174.700 -0.058 0.000 1.053 179 T CA -0.864 61.241 62.100 0.009 0.000 1.058 179 T CB 0.333 69.222 68.868 0.035 0.000 0.988 179 T HN 0.352 nan 8.240 nan 0.000 0.539 180 P HA -0.064 nan 4.420 nan 0.000 0.216 180 P C 1.260 178.526 177.300 -0.057 0.000 1.150 180 P CA 1.057 64.109 63.100 -0.080 0.000 0.837 180 P CB 0.046 31.718 31.700 -0.046 0.000 0.786 181 E N -0.611 119.578 120.200 -0.019 0.000 2.072 181 E HA -0.165 4.177 4.350 -0.013 0.000 0.191 181 E C 2.178 178.795 176.600 0.028 0.000 0.985 181 E CA 1.109 57.509 56.400 0.000 0.000 0.801 181 E CB -0.787 28.918 29.700 0.009 0.000 0.750 181 E HN 0.357 nan 8.360 nan 0.000 0.452 182 Q N 0.026 119.862 119.800 0.061 0.000 2.061 182 Q HA -0.145 4.187 4.340 -0.013 0.000 0.204 182 Q C 2.237 178.335 176.000 0.163 0.000 0.984 182 Q CA 1.577 57.463 55.803 0.139 0.000 0.846 182 Q CB -0.264 28.615 28.738 0.235 0.000 0.902 182 Q HN 0.319 nan 8.270 nan 0.000 0.421 183 A N 0.730 123.601 122.820 0.085 0.000 1.873 183 A HA -0.267 4.045 4.320 -0.013 0.000 0.215 183 A C 2.047 179.662 177.584 0.051 0.000 1.186 183 A CA 1.713 53.822 52.037 0.119 0.000 0.616 183 A CB -0.634 18.225 19.000 -0.236 0.000 0.823 183 A HN 0.300 nan 8.150 nan 0.000 0.442 184 Q N 0.910 120.675 119.800 -0.058 0.000 2.135 184 Q HA -0.231 4.101 4.340 -0.013 0.000 0.204 184 Q C 1.855 177.872 176.000 0.028 0.000 0.981 184 Q CA 2.462 58.234 55.803 -0.052 0.000 0.856 184 Q CB -0.537 28.164 28.738 -0.062 0.000 0.902 184 Q HN 0.841 nan 8.270 nan 0.000 0.425 185 E N -1.055 119.167 120.200 0.036 0.000 2.085 185 E HA -0.170 4.172 4.350 -0.013 0.000 0.194 185 E C 1.842 178.454 176.600 0.020 0.000 0.994 185 E CA 1.686 58.105 56.400 0.032 0.000 0.801 185 E CB -0.438 29.282 29.700 0.033 0.000 0.743 185 E HN 0.249 nan 8.360 nan 0.000 0.453 186 V N 1.711 121.629 119.914 0.007 0.000 2.379 186 V HA -0.213 3.899 4.120 -0.013 0.000 0.245 186 V C 2.357 178.405 176.094 -0.076 0.000 1.044 186 V CA 1.989 64.199 62.300 -0.150 0.000 1.036 186 V CB -0.883 30.612 31.823 -0.546 0.000 0.664 186 V HN 0.395 nan 8.190 nan 0.000 0.453 187 H N -0.833 118.173 119.070 -0.107 0.000 2.387 187 H HA -0.161 4.389 4.556 -0.011 0.000 0.299 187 H C 2.285 177.599 175.328 -0.023 0.000 1.090 187 H CA 1.768 57.794 56.048 -0.038 0.000 1.332 187 H CB 0.108 29.883 29.762 0.021 0.000 1.386 187 H HN 0.288 nan 8.280 nan 0.000 0.516 188 L N 1.612 122.896 121.223 0.103 0.000 2.017 188 L HA -0.186 4.146 4.340 -0.013 0.000 0.208 188 L C 2.408 179.301 176.870 0.038 0.000 1.073 188 L CA 1.299 56.170 54.840 0.053 0.000 0.745 188 L CB -0.536 41.542 42.059 0.032 0.000 0.894 188 L HN 0.226 nan 8.230 nan 0.000 0.432 189 L N -2.628 118.608 121.223 0.022 0.000 2.093 189 L HA -0.093 4.239 4.340 -0.013 0.000 0.208 189 L C 2.208 179.109 176.870 0.052 0.000 1.085 189 L CA 1.609 56.465 54.840 0.028 0.000 0.755 189 L CB -1.227 40.837 42.059 0.007 0.000 0.904 189 L HN 0.174 nan 8.230 nan 0.000 0.435 190 L N -0.374 120.852 121.223 0.005 0.000 2.017 190 L HA -0.134 4.198 4.340 -0.013 0.000 0.208 190 L C 3.055 179.990 176.870 0.107 0.000 1.073 190 L CA 1.640 56.496 54.840 0.025 0.000 0.745 190 L CB -0.510 41.505 42.059 -0.073 0.000 0.894 190 L HN 0.323 nan 8.230 nan 0.000 0.432 191 R N 0.424 120.964 120.500 0.066 0.000 2.096 191 R HA -0.210 4.122 4.340 -0.013 0.000 0.235 191 R C 2.379 178.707 176.300 0.047 0.000 1.127 191 R CA 1.556 57.691 56.100 0.058 0.000 0.968 191 R CB -0.066 30.259 30.300 0.043 0.000 0.861 191 R HN 0.212 nan 8.270 nan 0.000 0.440 192 K N -0.497 119.937 120.400 0.056 0.000 2.057 192 K HA -0.225 4.087 4.320 -0.013 0.000 0.207 192 K C 1.855 178.477 176.600 0.036 0.000 1.049 192 K CA 1.772 58.078 56.287 0.031 0.000 0.931 192 K CB -0.359 32.162 32.500 0.035 0.000 0.714 192 K HN 0.288 nan 8.250 nan 0.000 0.440 193 W N 0.954 122.216 121.300 -0.063 0.000 2.335 193 W HA -0.247 4.403 4.660 -0.017 0.000 0.311 193 W C 1.669 178.119 176.519 -0.115 0.000 1.213 193 W CA 1.576 58.879 57.345 -0.070 0.000 1.274 193 W CB -0.282 29.149 29.460 -0.048 0.000 1.148 193 W HN -0.152 nan 8.180 nan 0.000 0.498 194 V N -0.042 119.968 119.914 0.159 0.000 2.343 194 V HA -0.341 3.771 4.120 -0.013 0.000 0.247 194 V C 2.444 178.353 176.094 -0.309 0.000 1.051 194 V CA 2.150 64.373 62.300 -0.130 0.000 1.036 194 V CB -1.426 30.347 31.823 -0.084 0.000 0.654 194 V HN 0.330 nan 8.190 nan 0.000 0.451 195 S N -0.505 115.080 115.700 -0.192 0.000 2.370 195 S HA -0.253 4.209 4.470 -0.013 0.000 0.226 195 S C 1.964 176.418 174.600 -0.245 0.000 1.033 195 S CA 2.125 60.213 58.200 -0.188 0.000 1.011 195 S CB -0.197 62.936 63.200 -0.113 0.000 0.852 195 S HN 0.752 nan 8.310 nan 0.000 0.457 196 E N 0.262 120.288 120.200 -0.290 0.000 2.158 196 E HA 0.041 4.383 4.350 -0.013 0.000 0.191 196 E C 1.869 178.212 176.600 -0.427 0.000 0.982 196 E CA 0.736 56.951 56.400 -0.309 0.000 0.823 196 E CB -0.028 29.487 29.700 -0.309 0.000 0.766 196 E HN 0.541 nan 8.360 nan 0.000 0.468 197 N N -0.061 118.234 118.700 -0.676 0.000 2.415 197 N HA 0.024 4.756 4.740 -0.013 0.000 0.174 197 N C 1.391 176.564 175.510 -0.560 0.000 1.048 197 N CA 0.622 53.205 53.050 -0.779 0.000 0.895 197 N CB 0.732 38.272 38.487 -1.578 0.000 1.036 197 N HN 0.115 nan 8.380 nan 0.000 0.449 198 I N -0.669 119.564 120.570 -0.561 0.000 3.366 198 I HA 0.291 4.453 4.170 -0.013 0.000 0.267 198 I C 1.088 176.988 176.117 -0.360 0.000 1.149 198 I CA 0.594 61.587 61.300 -0.512 0.000 1.436 198 I CB -0.406 37.053 38.000 -0.902 0.000 1.379 198 I HN -0.084 nan 8.210 nan 0.000 0.460 199 G N 0.496 109.099 108.800 -0.329 0.000 2.376 199 G HA2 0.234 4.186 3.960 -0.013 0.000 0.302 199 G HA3 0.234 4.186 3.960 -0.013 0.000 0.302 199 G C 0.371 175.165 174.900 -0.177 0.000 1.586 199 G CA 0.203 45.174 45.100 -0.215 0.000 0.907 199 G HN 0.125 nan 8.290 nan 0.000 0.655 200 T N -1.747 112.731 114.554 -0.127 0.000 2.821 200 T HA -0.089 4.253 4.350 -0.013 0.000 0.267 200 T C 1.865 176.520 174.700 -0.074 0.000 1.046 200 T CA 2.387 64.430 62.100 -0.095 0.000 1.139 200 T CB -0.336 68.488 68.868 -0.074 0.000 0.871 200 T HN 0.609 nan 8.240 nan 0.000 0.454 201 D N 1.809 122.169 120.400 -0.066 0.000 2.117 201 D HA -0.093 4.539 4.640 -0.013 0.000 0.197 201 D C 2.174 178.451 176.300 -0.038 0.000 0.987 201 D CA 0.866 54.841 54.000 -0.042 0.000 0.829 201 D CB -1.047 39.733 40.800 -0.033 0.000 0.961 201 D HN 0.419 nan 8.370 nan 0.000 0.460 202 V N 1.553 121.424 119.914 -0.070 0.000 2.295 202 V HA -0.217 3.895 4.120 -0.013 0.000 0.246 202 V C 2.880 178.942 176.094 -0.055 0.000 1.049 202 V CA 2.061 64.320 62.300 -0.068 0.000 1.024 202 V CB -1.039 30.671 31.823 -0.188 0.000 0.648 202 V HN 0.396 nan 8.190 nan 0.000 0.447 203 A N -0.107 122.656 122.820 -0.095 0.000 1.933 203 A HA -0.121 4.191 4.320 -0.013 0.000 0.218 203 A C 2.396 179.973 177.584 -0.011 0.000 1.175 203 A CA 2.076 54.079 52.037 -0.056 0.000 0.628 203 A CB -0.750 18.204 19.000 -0.077 0.000 0.814 203 A HN 0.590 nan 8.150 nan 0.000 0.444 204 A N -0.461 122.350 122.820 -0.014 0.000 1.969 204 A HA -0.117 4.195 4.320 -0.013 0.000 0.218 204 A C 2.057 179.655 177.584 0.023 0.000 1.169 204 A CA 1.747 53.786 52.037 0.003 0.000 0.635 204 A CB -0.293 18.705 19.000 -0.004 0.000 0.810 204 A HN 0.545 nan 8.150 nan 0.000 0.445 205 K N -1.284 119.135 120.400 0.031 0.000 2.356 205 K HA 0.189 4.501 4.320 -0.013 0.000 0.195 205 K C 0.019 176.665 176.600 0.077 0.000 1.037 205 K CA -0.330 55.988 56.287 0.052 0.000 1.014 205 K CB -0.030 32.502 32.500 0.053 0.000 0.815 205 K HN 0.384 nan 8.250 nan 0.000 0.507 206 L N 2.220 123.494 121.223 0.086 0.000 2.462 206 L HA 0.070 4.402 4.340 -0.013 0.000 0.272 206 L C -0.490 176.446 176.870 0.111 0.000 1.166 206 L CA 0.122 55.038 54.840 0.126 0.000 0.880 206 L CB 0.384 42.532 42.059 0.149 0.000 1.142 206 L HN -0.118 nan 8.230 nan 0.000 0.473 207 R N 5.705 126.277 120.500 0.119 0.000 2.265 207 R HA 0.517 4.849 4.340 -0.013 0.000 0.314 207 R C -0.812 175.553 176.300 0.109 0.000 1.053 207 R CA 0.089 56.258 56.100 0.113 0.000 0.931 207 R CB 0.478 30.851 30.300 0.123 0.000 1.024 207 R HN 0.623 nan 8.270 nan 0.000 0.457 208 I N 5.302 125.935 120.570 0.106 0.000 2.390 208 I HA 0.267 4.428 4.170 -0.013 0.000 0.283 208 I C -0.402 175.815 176.117 0.166 0.000 1.016 208 I CA -0.502 60.833 61.300 0.059 0.000 1.151 208 I CB 0.831 38.805 38.000 -0.043 0.000 1.293 208 I HN 0.284 nan 8.210 nan 0.000 0.458 209 L N 5.563 126.869 121.223 0.138 0.000 2.379 209 L HA 0.428 4.760 4.340 -0.013 0.000 0.269 209 L C -0.632 176.442 176.870 0.339 0.000 1.084 209 L CA -0.863 54.089 54.840 0.188 0.000 0.802 209 L CB 1.052 43.173 42.059 0.102 0.000 1.175 209 L HN 0.448 nan 8.230 nan 0.000 0.448 210 Y N 0.561 121.047 120.300 0.310 0.000 2.361 210 Y HA 0.702 5.246 4.550 -0.011 0.000 0.332 210 Y C 0.082 176.146 175.900 0.274 0.000 1.101 210 Y CA -0.530 57.786 58.100 0.361 0.000 1.137 210 Y CB 1.847 40.523 38.460 0.361 0.000 1.207 210 Y HN 0.542 nan 8.280 nan 0.000 0.463 211 G N 1.204 109.361 108.800 -1.072 0.000 2.660 211 G HA2 0.553 4.505 3.960 -0.013 0.000 0.294 211 G HA3 0.553 4.505 3.960 -0.013 0.000 0.294 211 G C -0.808 173.460 174.900 -1.054 0.000 1.369 211 G CA -0.692 43.936 45.100 -0.785 0.000 0.912 211 G HN 1.433 nan 8.290 nan 0.000 0.479 212 G N -0.671 107.841 108.800 -0.479 0.000 2.881 212 G HA2 0.401 4.353 3.960 -0.013 0.000 0.597 212 G HA3 0.401 4.353 3.960 -0.013 0.000 0.597 212 G C 0.383 175.265 174.900 -0.031 0.000 1.188 212 G CA 0.260 45.190 45.100 -0.283 0.000 1.218 212 G HN 1.936 nan 8.290 nan 0.000 0.544 213 S N -2.025 113.676 115.700 0.003 0.000 3.586 213 S HA -0.228 4.234 4.470 -0.013 0.000 0.309 213 S C 1.028 175.673 174.600 0.074 0.000 1.195 213 S CA 0.742 58.974 58.200 0.054 0.000 0.895 213 S CB -1.522 61.722 63.200 0.074 0.000 0.983 213 S HN 1.854 nan 8.310 nan 0.000 0.563 214 V N 2.738 122.695 119.914 0.072 0.000 2.673 214 V HA 0.364 4.476 4.120 -0.013 0.000 0.303 214 V C 0.583 176.654 176.094 -0.038 0.000 1.046 214 V CA 0.529 62.825 62.300 -0.007 0.000 1.126 214 V CB 0.599 32.372 31.823 -0.082 0.000 0.934 214 V HN 0.781 nan 8.190 nan 0.000 0.487 215 N N 3.499 122.149 118.700 -0.083 0.000 2.902 215 N HA 0.600 5.332 4.740 -0.013 0.000 0.268 215 N C 0.383 175.838 175.510 -0.093 0.000 1.450 215 N CA -0.255 52.765 53.050 -0.049 0.000 0.819 215 N CB 1.386 39.867 38.487 -0.010 0.000 1.540 215 N HN 0.427 nan 8.380 nan 0.000 0.545 216 A N -0.536 122.252 122.820 -0.054 0.000 1.972 216 A HA 0.134 4.446 4.320 -0.013 0.000 0.219 216 A C 1.920 179.466 177.584 -0.064 0.000 1.169 216 A CA 2.082 54.080 52.037 -0.066 0.000 0.635 216 A CB -1.381 17.598 19.000 -0.035 0.000 0.810 216 A HN 0.869 nan 8.150 nan 0.000 0.446 217 A N 0.705 123.498 122.820 -0.045 0.000 2.021 217 A HA -0.034 4.278 4.320 -0.013 0.000 0.216 217 A C 1.631 179.192 177.584 -0.039 0.000 1.163 217 A CA 1.420 53.437 52.037 -0.033 0.000 0.676 217 A CB -0.418 18.573 19.000 -0.017 0.000 0.818 217 A HN 0.721 nan 8.150 nan 0.000 0.453 218 N N -0.409 118.255 118.700 -0.060 0.000 2.299 218 N HA 0.267 4.999 4.740 -0.013 0.000 0.187 218 N C 1.242 176.693 175.510 -0.100 0.000 1.099 218 N CA 1.000 54.015 53.050 -0.059 0.000 0.867 218 N CB -0.256 38.206 38.487 -0.042 0.000 0.974 218 N HN 0.207 nan 8.380 nan 0.000 0.477 219 A N 0.763 123.477 122.820 -0.177 0.000 1.897 219 A HA 0.268 4.580 4.320 -0.013 0.000 0.215 219 A C 2.375 179.969 177.584 0.016 0.000 1.181 219 A CA 1.520 53.367 52.037 -0.316 0.000 0.620 219 A CB -1.065 17.640 19.000 -0.491 0.000 0.821 219 A HN 0.409 nan 8.150 nan 0.000 0.443 220 A N -0.943 121.899 122.820 0.038 0.000 1.933 220 A HA -0.069 4.243 4.320 -0.013 0.000 0.218 220 A C 2.248 179.919 177.584 0.145 0.000 1.175 220 A CA 2.207 54.318 52.037 0.123 0.000 0.628 220 A CB -1.133 17.901 19.000 0.057 0.000 0.814 220 A HN 0.413 nan 8.150 nan 0.000 0.444 221 T N 0.231 114.832 114.554 0.078 0.000 2.951 221 T HA 0.021 4.363 4.350 -0.013 0.000 0.268 221 T C 1.740 176.481 174.700 0.067 0.000 1.073 221 T CA 1.080 63.214 62.100 0.057 0.000 1.134 221 T CB -0.283 68.598 68.868 0.022 0.000 0.884 221 T HN 0.343 nan 8.240 nan 0.000 0.479 222 L N -0.323 120.967 121.223 0.110 0.000 2.017 222 L HA -0.081 4.251 4.340 -0.013 0.000 0.208 222 L C 2.305 179.296 176.870 0.200 0.000 1.073 222 L CA 1.470 56.398 54.840 0.146 0.000 0.745 222 L CB -0.496 41.719 42.059 0.261 0.000 0.894 222 L HN 0.230 nan 8.230 nan 0.000 0.432 223 Y N 0.373 120.827 120.300 0.257 0.000 2.421 223 Y HA -0.185 4.365 4.550 -0.001 0.000 0.292 223 Y C 2.333 178.258 175.900 0.041 0.000 1.136 223 Y CA 0.740 58.922 58.100 0.137 0.000 1.255 223 Y CB -0.189 38.389 38.460 0.198 0.000 0.991 223 Y HN 0.135 nan 8.280 nan 0.000 0.552 224 A N -0.036 122.802 122.820 0.029 0.000 2.121 224 A HA -0.066 4.246 4.320 -0.013 0.000 0.218 224 A C 1.244 178.756 177.584 -0.120 0.000 1.154 224 A CA 0.523 52.534 52.037 -0.043 0.000 0.679 224 A CB -0.376 18.632 19.000 0.014 0.000 0.795 224 A HN 0.074 nan 8.150 nan 0.000 0.458 225 K N 0.178 120.496 120.400 -0.136 0.000 2.326 225 K HA 0.159 4.470 4.320 -0.013 0.000 0.275 225 K C -1.882 174.606 176.600 -0.186 0.000 1.018 225 K CA -1.913 54.291 56.287 -0.138 0.000 0.962 225 K CB 0.519 32.939 32.500 -0.132 0.000 0.953 225 K HN 0.095 nan 8.250 nan 0.000 0.475 226 P HA -0.034 nan 4.420 nan 0.000 0.229 226 P C -0.335 176.902 177.300 -0.104 0.000 1.160 226 P CA 1.080 64.109 63.100 -0.119 0.000 0.777 226 P CB 0.363 32.022 31.700 -0.068 0.000 0.814 227 D N -0.861 119.491 120.400 -0.080 0.000 2.440 227 D HA 0.201 4.833 4.640 -0.013 0.000 0.216 227 D C 0.320 176.653 176.300 0.055 0.000 1.150 227 D CA 0.006 54.008 54.000 0.003 0.000 0.832 227 D CB 0.164 41.003 40.800 0.066 0.000 0.992 227 D HN 0.166 nan 8.370 nan 0.000 0.502 228 I N 0.994 121.488 120.570 -0.127 0.000 2.321 228 I HA 0.237 4.399 4.170 -0.013 0.000 0.291 228 I C 0.142 176.153 176.117 -0.176 0.000 0.998 228 I CA -0.345 60.863 61.300 -0.153 0.000 1.227 228 I CB 1.405 39.214 38.000 -0.317 0.000 1.368 228 I HN -0.105 nan 8.210 nan 0.000 0.466 229 N N 4.405 123.111 118.700 0.009 0.000 2.234 229 N HA 0.411 5.142 4.740 -0.013 0.000 0.227 229 N C 0.314 175.886 175.510 0.104 0.000 1.151 229 N CA -0.253 52.848 53.050 0.085 0.000 0.865 229 N CB 1.067 39.615 38.487 0.101 0.000 1.066 229 N HN 0.881 nan 8.380 nan 0.000 0.515 230 G N 0.299 108.997 108.800 -0.171 0.000 2.280 230 G HA2 0.019 3.971 3.960 -0.013 0.000 0.277 230 G HA3 0.019 3.971 3.960 -0.013 0.000 0.277 230 G C -1.758 172.634 174.900 -0.847 0.000 1.288 230 G CA -1.061 43.686 45.100 -0.587 0.000 1.075 230 G HN 0.075 nan 8.290 nan 0.000 0.480 231 F N -0.890 119.154 119.950 0.157 0.000 2.601 231 F HA 0.699 5.216 4.527 -0.016 0.000 0.309 231 F C -0.326 175.534 175.800 0.100 0.000 1.089 231 F CA -0.881 57.203 58.000 0.141 0.000 0.940 231 F CB 2.317 41.396 39.000 0.132 0.000 1.273 231 F HN 0.495 nan 8.300 nan 0.000 0.450 232 L N 3.742 125.109 121.223 0.241 0.000 2.298 232 L HA 0.750 5.082 4.340 -0.013 0.000 0.284 232 L C -1.233 175.718 176.870 0.135 0.000 1.013 232 L CA -0.605 54.323 54.840 0.146 0.000 0.824 232 L CB 1.242 43.341 42.059 0.066 0.000 1.221 232 L HN 0.390 nan 8.230 nan 0.000 0.418 233 V N 5.787 125.804 119.914 0.171 0.000 2.448 233 V HA 0.676 4.788 4.120 -0.013 0.000 0.295 233 V C 0.699 176.862 176.094 0.114 0.000 1.025 233 V CA 0.050 62.450 62.300 0.168 0.000 0.859 233 V CB 0.859 32.867 31.823 0.308 0.000 0.988 233 V HN 0.863 nan 8.190 nan 0.000 0.431 234 G N 3.191 112.045 108.800 0.091 0.000 2.593 234 G HA2 0.264 4.216 3.960 -0.013 0.000 0.212 234 G HA3 0.264 4.216 3.960 -0.013 0.000 0.212 234 G C 1.406 176.361 174.900 0.091 0.000 1.934 234 G CA 0.663 45.813 45.100 0.084 0.000 0.861 234 G HN 0.878 nan 8.290 nan 0.000 0.629 235 G N 0.926 109.766 108.800 0.067 0.000 2.440 235 G HA2 0.030 3.982 3.960 -0.013 0.000 0.218 235 G HA3 0.030 3.982 3.960 -0.013 0.000 0.218 235 G C 1.951 176.892 174.900 0.068 0.000 1.154 235 G CA 1.792 46.923 45.100 0.053 0.000 0.767 235 G HN 0.791 nan 8.290 nan 0.000 0.552 236 A N 0.917 123.794 122.820 0.095 0.000 2.121 236 A HA 0.109 4.421 4.320 -0.013 0.000 0.218 236 A C 2.569 180.276 177.584 0.205 0.000 1.154 236 A CA 2.018 54.131 52.037 0.127 0.000 0.679 236 A CB -0.430 18.640 19.000 0.117 0.000 0.795 236 A HN 0.733 nan 8.150 nan 0.000 0.458 237 S N -0.634 115.183 115.700 0.196 0.000 2.562 237 S HA 0.127 4.589 4.470 -0.013 0.000 0.221 237 S C 1.307 176.063 174.600 0.260 0.000 0.975 237 S CA 0.486 58.782 58.200 0.161 0.000 0.918 237 S CB -0.453 62.710 63.200 -0.063 0.000 0.772 237 S HN 0.440 nan 8.310 nan 0.000 0.531 238 L N 0.190 121.464 121.223 0.085 0.000 2.591 238 L HA 0.338 4.670 4.340 -0.013 0.000 0.228 238 L C 0.554 177.369 176.870 -0.092 0.000 1.133 238 L CA 0.259 54.999 54.840 -0.167 0.000 0.880 238 L CB -0.126 41.805 42.059 -0.213 0.000 1.033 238 L HN 0.186 nan 8.230 nan 0.000 0.450 239 K N -0.900 119.548 120.400 0.079 0.000 2.400 239 K HA 0.355 4.667 4.320 -0.013 0.000 0.246 239 K C -1.982 174.742 176.600 0.207 0.000 0.995 239 K CA -1.843 54.491 56.287 0.079 0.000 0.840 239 K CB 1.731 34.271 32.500 0.068 0.000 1.293 239 K HN -0.436 nan 8.250 nan 0.000 0.445 240 P HA -0.196 nan 4.420 nan 0.000 0.222 240 P C 0.448 177.856 177.300 0.180 0.000 1.147 240 P CA 1.097 64.311 63.100 0.190 0.000 0.790 240 P CB 0.107 31.857 31.700 0.084 0.000 0.780 241 E N -1.506 118.776 120.200 0.138 0.000 2.515 241 E HA -0.173 4.169 4.350 -0.013 0.000 0.201 241 E C 1.483 178.154 176.600 0.118 0.000 1.071 241 E CA 0.159 56.609 56.400 0.082 0.000 0.880 241 E CB -1.159 28.575 29.700 0.058 0.000 0.828 241 E HN 0.134 nan 8.360 nan 0.000 0.540 242 F N 2.445 122.438 119.950 0.070 0.000 2.202 242 F HA -0.127 4.394 4.527 -0.011 0.000 0.301 242 F C 2.040 177.771 175.800 -0.115 0.000 1.082 242 F CA 1.473 59.471 58.000 -0.004 0.000 1.313 242 F CB 0.007 39.029 39.000 0.037 0.000 1.024 242 F HN -0.100 nan 8.300 nan 0.000 0.495 243 R N 0.156 120.578 120.500 -0.130 0.000 2.091 243 R HA -0.199 4.133 4.340 -0.013 0.000 0.238 243 R C 1.667 177.765 176.300 -0.337 0.000 1.136 243 R CA 1.968 57.828 56.100 -0.401 0.000 0.959 243 R CB -0.748 29.153 30.300 -0.666 0.000 0.856 243 R HN 0.325 nan 8.270 nan 0.000 0.437 244 D N 0.307 120.578 120.400 -0.214 0.000 2.224 244 D HA -0.079 4.553 4.640 -0.013 0.000 0.205 244 D C 1.743 177.947 176.300 -0.160 0.000 0.965 244 D CA 0.838 54.754 54.000 -0.141 0.000 0.852 244 D CB -0.110 40.639 40.800 -0.085 0.000 0.947 244 D HN 0.239 nan 8.370 nan 0.000 0.494 245 I N 0.458 120.890 120.570 -0.230 0.000 2.252 245 I HA -0.206 3.956 4.170 -0.013 0.000 0.245 245 I C 2.159 178.119 176.117 -0.261 0.000 1.102 245 I CA 0.813 61.957 61.300 -0.260 0.000 1.385 245 I CB -0.213 37.621 38.000 -0.277 0.000 1.064 245 I HN -0.020 nan 8.210 nan 0.000 0.414 246 I N 0.851 121.159 120.570 -0.437 0.000 2.163 246 I HA -0.328 3.834 4.170 -0.013 0.000 0.243 246 I C 1.961 178.034 176.117 -0.073 0.000 1.085 246 I CA 1.502 62.617 61.300 -0.310 0.000 1.347 246 I CB -0.511 37.272 38.000 -0.361 0.000 1.044 246 I HN 0.232 nan 8.210 nan 0.000 0.408 247 D N 0.937 121.313 120.400 -0.040 0.000 2.264 247 D HA -0.089 4.543 4.640 -0.013 0.000 0.208 247 D C 2.095 178.330 176.300 -0.108 0.000 0.966 247 D CA 1.188 55.186 54.000 -0.004 0.000 0.864 247 D CB -0.099 40.729 40.800 0.046 0.000 0.933 247 D HN 0.357 nan 8.370 nan 0.000 0.499 248 A N 0.390 123.151 122.820 -0.098 0.000 2.209 248 A HA -0.061 4.251 4.320 -0.013 0.000 0.212 248 A C 1.992 179.453 177.584 -0.205 0.000 1.158 248 A CA 1.473 53.467 52.037 -0.072 0.000 0.742 248 A CB -0.568 18.428 19.000 -0.007 0.000 0.790 248 A HN 0.294 nan 8.150 nan 0.000 0.472 249 T N -2.827 111.502 114.554 -0.376 0.000 3.144 249 T HA 0.253 4.595 4.350 -0.013 0.000 0.249 249 T C 0.825 175.131 174.700 -0.657 0.000 1.089 249 T CA -0.438 61.111 62.100 -0.918 0.000 0.989 249 T CB -0.190 68.326 68.868 -0.588 0.000 0.992 249 T HN 0.428 nan 8.240 nan 0.000 0.540 250 R N 0.000 120.142 120.500 -0.597 0.000 2.786 250 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 250 R CA 0.000 55.713 56.100 -0.645 0.000 0.921 250 R CB 0.000 29.974 30.300 -0.544 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535