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 1xg5_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARPGMERWRD RLALVTGASG GIGAAVARAL VQQGLKVVGC ARTVGNIEEL DATA SEQUENCE AAECKSAGYP GTLIPYRCDL SNEEDILSMF SAIRSQHSGV DICINNAGLA DATA SEQUENCE RPDTLLSGST SGWKDMFNVN VLALSICTRE AYQSMKERNV DDGHIININS DATA SEQUENCE MSGHRVLPLS VTHFYSATKY AVTALTEGLR QELREAQTHI RATCISPGVV DATA SEQUENCE ETQFAFKLHX XXXXXXXXXX XXMKCLKPED VAEAVIYVLS TPAHIQIGDI DATA SEQUENCE QMRPTGS 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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.043 52.037 0.009 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 R N 1.081 121.589 120.500 0.014 0.000 2.638 3 R HA 0.191 4.531 4.340 -0.000 0.000 0.268 3 R C -2.613 173.710 176.300 0.038 0.000 1.006 3 R CA -0.833 55.282 56.100 0.025 0.000 1.088 3 R CB -0.613 29.703 30.300 0.028 0.000 0.950 3 R HN 0.405 nan 8.270 nan 0.000 0.419 4 P HA 0.058 nan 4.420 nan 0.000 0.267 4 P C 0.750 178.081 177.300 0.052 0.000 1.205 4 P CA 0.725 63.849 63.100 0.040 0.000 0.765 4 P CB 0.652 32.374 31.700 0.037 0.000 0.828 5 G N 2.840 111.669 108.800 0.048 0.000 2.232 5 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 5 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 5 G C 0.887 175.857 174.900 0.115 0.000 0.996 5 G CA -0.062 45.075 45.100 0.061 0.000 0.626 5 G HN 0.405 nan 8.290 nan 0.000 0.509 6 M N 0.641 120.319 119.600 0.130 0.000 2.541 6 M HA 0.211 4.691 4.480 -0.000 0.000 0.252 6 M C 2.008 178.401 176.300 0.154 0.000 1.125 6 M CA 1.219 56.651 55.300 0.220 0.000 1.091 6 M CB -0.601 32.087 32.600 0.146 0.000 1.420 6 M HN 0.421 nan 8.290 nan 0.000 0.486 7 E N 1.180 121.415 120.200 0.059 0.000 2.097 7 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 7 E C 1.865 178.448 176.600 -0.029 0.000 1.000 7 E CA 1.554 57.965 56.400 0.017 0.000 0.804 7 E CB -0.475 29.222 29.700 -0.004 0.000 0.740 7 E HN 0.590 nan 8.360 nan 0.000 0.454 8 R N -0.248 120.171 120.500 -0.134 0.000 2.280 8 R HA -0.065 4.275 4.340 -0.000 0.000 0.207 8 R C 1.009 177.090 176.300 -0.366 0.000 1.043 8 R CA 0.996 56.921 56.100 -0.292 0.000 1.006 8 R CB -0.410 29.632 30.300 -0.430 0.000 0.885 8 R HN 0.259 nan 8.270 nan 0.000 0.467 9 W N 1.072 122.369 121.300 -0.004 0.000 3.278 9 W HA 0.180 4.840 4.660 -0.000 0.000 0.308 9 W C 0.620 177.135 176.519 -0.007 0.000 1.253 9 W CA -0.839 56.503 57.345 -0.005 0.000 1.759 9 W CB 0.458 29.911 29.460 -0.012 0.000 1.093 9 W HN -0.194 nan 8.180 nan 0.000 0.648 10 R N 2.024 122.620 120.500 0.159 0.000 2.504 10 R HA -0.084 4.256 4.340 -0.000 0.000 0.291 10 R C 0.593 176.948 176.300 0.091 0.000 0.974 10 R CA 1.199 57.361 56.100 0.102 0.000 1.077 10 R CB -0.831 29.502 30.300 0.056 0.000 0.926 10 R HN 0.410 nan 8.270 nan 0.000 0.407 11 D N 0.731 121.180 120.400 0.082 0.000 2.978 11 D HA -0.190 4.450 4.640 -0.000 0.000 0.205 11 D C -0.031 176.319 176.300 0.084 0.000 1.093 11 D CA 1.696 55.737 54.000 0.068 0.000 1.006 11 D CB -0.566 40.266 40.800 0.053 0.000 1.116 11 D HN 0.670 nan 8.370 nan 0.000 0.419 12 R N 0.117 120.694 120.500 0.129 0.000 2.560 12 R HA 0.559 4.899 4.340 -0.000 0.000 0.270 12 R C 0.494 176.857 176.300 0.105 0.000 1.074 12 R CA -0.551 55.643 56.100 0.157 0.000 1.140 12 R CB 1.033 31.509 30.300 0.294 0.000 1.073 12 R HN 0.080 nan 8.270 nan 0.000 0.527 13 L N 1.285 122.556 121.223 0.080 0.000 2.282 13 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 13 L C -0.861 175.999 176.870 -0.017 0.000 1.033 13 L CA -0.187 54.660 54.840 0.012 0.000 0.807 13 L CB 1.278 43.338 42.059 0.002 0.000 1.209 13 L HN 0.725 nan 8.230 nan 0.000 0.423 14 A N 5.372 128.152 122.820 -0.067 0.000 2.318 14 A HA 0.591 4.911 4.320 -0.000 0.000 0.324 14 A C -1.174 176.346 177.584 -0.107 0.000 1.170 14 A CA -0.592 51.384 52.037 -0.101 0.000 0.810 14 A CB 1.271 20.184 19.000 -0.144 0.000 1.198 14 A HN 0.642 nan 8.150 nan 0.000 0.484 15 L N 3.708 124.869 121.223 -0.103 0.000 2.276 15 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 15 L C -0.814 176.001 176.870 -0.091 0.000 1.061 15 L CA 0.074 54.839 54.840 -0.126 0.000 0.807 15 L CB 1.347 43.312 42.059 -0.158 0.000 1.177 15 L HN 0.369 nan 8.230 nan 0.000 0.429 16 V N 4.348 124.211 119.914 -0.084 0.000 2.350 16 V HA 0.407 4.527 4.120 -0.000 0.000 0.285 16 V C 0.285 176.355 176.094 -0.040 0.000 1.014 16 V CA -0.417 61.847 62.300 -0.060 0.000 0.831 16 V CB 1.404 33.191 31.823 -0.059 0.000 1.000 16 V HN 0.905 nan 8.190 nan 0.000 0.433 17 T N 0.893 115.433 114.554 -0.023 0.000 2.910 17 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 17 T C 0.999 175.703 174.700 0.006 0.000 1.015 17 T CA 0.358 62.456 62.100 -0.003 0.000 1.094 17 T CB 1.387 70.264 68.868 0.014 0.000 0.968 17 T HN 1.903 nan 8.240 nan 0.000 0.521 18 G N 1.100 109.910 108.800 0.017 0.000 2.338 18 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.296 18 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.296 18 G C 0.693 175.600 174.900 0.012 0.000 1.040 18 G CA -0.017 45.095 45.100 0.020 0.000 1.004 18 G HN 1.551 nan 8.290 nan 0.000 0.509 19 A N -0.306 122.519 122.820 0.009 0.000 2.238 19 A HA 0.546 4.866 4.320 -0.000 0.000 0.208 19 A C 1.663 179.252 177.584 0.008 0.000 1.177 19 A CA 1.214 53.252 52.037 0.002 0.000 0.804 19 A CB -0.083 18.915 19.000 -0.004 0.000 0.823 19 A HN 1.879 nan 8.150 nan 0.000 0.482 20 S N 0.170 115.879 115.700 0.016 0.000 2.439 20 S HA 0.532 5.002 4.470 -0.000 0.000 0.282 20 S C 0.763 175.376 174.600 0.022 0.000 1.170 20 S CA -0.091 58.122 58.200 0.021 0.000 1.054 20 S CB 0.353 63.569 63.200 0.026 0.000 0.956 20 S HN 1.870 nan 8.310 nan 0.000 0.490 21 G N 2.991 111.803 108.800 0.019 0.000 2.791 21 G HA2 0.253 4.213 3.960 -0.000 0.000 0.256 21 G HA3 0.253 4.213 3.960 -0.000 0.000 0.256 21 G C 0.713 175.610 174.900 -0.006 0.000 1.380 21 G CA -0.148 44.959 45.100 0.012 0.000 0.904 21 G HN 2.356 nan 8.290 nan 0.000 0.563 22 G N -1.063 107.722 108.800 -0.025 0.000 2.594 22 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.297 22 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.297 22 G C 1.316 176.193 174.900 -0.038 0.000 1.273 22 G CA 1.283 46.365 45.100 -0.031 0.000 0.974 22 G HN 1.662 nan 8.290 nan 0.000 0.552 23 I N 1.506 122.064 120.570 -0.019 0.000 2.163 23 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 23 I C 3.124 179.227 176.117 -0.024 0.000 1.085 23 I CA 1.989 63.277 61.300 -0.021 0.000 1.347 23 I CB -0.796 37.202 38.000 -0.004 0.000 1.044 23 I HN 0.651 nan 8.210 nan 0.000 0.408 24 G N 0.452 109.244 108.800 -0.014 0.000 2.440 24 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 24 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 24 G C 1.858 176.745 174.900 -0.022 0.000 1.154 24 G CA 0.865 45.955 45.100 -0.017 0.000 0.767 24 G HN 0.502 nan 8.290 nan 0.000 0.552 25 A N 1.082 123.890 122.820 -0.019 0.000 1.902 25 A HA 0.301 4.621 4.320 -0.000 0.000 0.217 25 A C 2.808 180.376 177.584 -0.027 0.000 1.181 25 A CA 2.192 54.218 52.037 -0.018 0.000 0.623 25 A CB -0.729 18.261 19.000 -0.016 0.000 0.818 25 A HN 0.767 nan 8.150 nan 0.000 0.443 26 A N -0.588 122.207 122.820 -0.041 0.000 1.898 26 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 26 A C 2.226 179.782 177.584 -0.047 0.000 1.181 26 A CA 1.729 53.738 52.037 -0.046 0.000 0.620 26 A CB -0.882 18.083 19.000 -0.057 0.000 0.819 26 A HN 0.364 nan 8.150 nan 0.000 0.442 27 V N -0.124 119.760 119.914 -0.049 0.000 2.295 27 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 27 V C 3.066 179.120 176.094 -0.067 0.000 1.049 27 V CA 1.932 64.195 62.300 -0.063 0.000 1.024 27 V CB -1.235 30.549 31.823 -0.065 0.000 0.648 27 V HN 0.616 nan 8.190 nan 0.000 0.447 28 A N 0.052 122.842 122.820 -0.050 0.000 1.877 28 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 28 A C 2.396 179.960 177.584 -0.034 0.000 1.186 28 A CA 2.196 54.207 52.037 -0.044 0.000 0.620 28 A CB -0.619 18.365 19.000 -0.026 0.000 0.822 28 A HN 0.487 nan 8.150 nan 0.000 0.443 29 R N -0.416 120.075 120.500 -0.016 0.000 2.091 29 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 29 R C 2.269 178.517 176.300 -0.087 0.000 1.136 29 R CA 1.642 57.747 56.100 0.008 0.000 0.959 29 R CB -0.422 29.901 30.300 0.040 0.000 0.856 29 R HN 0.453 nan 8.270 nan 0.000 0.437 30 A N 0.695 123.457 122.820 -0.096 0.000 1.930 30 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 30 A C 2.166 179.663 177.584 -0.145 0.000 1.175 30 A CA 1.104 53.061 52.037 -0.134 0.000 0.627 30 A CB -0.405 18.536 19.000 -0.098 0.000 0.815 30 A HN 0.349 nan 8.150 nan 0.000 0.443 31 L N -0.639 120.514 121.223 -0.118 0.000 2.109 31 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 31 L C 2.444 179.257 176.870 -0.094 0.000 1.086 31 L CA 0.696 55.468 54.840 -0.113 0.000 0.760 31 L CB -0.451 41.538 42.059 -0.118 0.000 0.910 31 L HN 0.229 nan 8.230 nan 0.000 0.437 32 V N -0.386 119.478 119.914 -0.083 0.000 2.358 32 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 32 V C 2.403 178.419 176.094 -0.130 0.000 1.047 32 V CA 1.604 63.879 62.300 -0.041 0.000 1.035 32 V CB -0.529 31.328 31.823 0.056 0.000 0.658 32 V HN 0.491 nan 8.190 nan 0.000 0.452 33 Q N -0.541 119.038 119.800 -0.367 0.000 2.170 33 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 33 Q C 2.087 177.936 176.000 -0.253 0.000 0.976 33 Q CA 1.151 56.589 55.803 -0.607 0.000 0.858 33 Q CB -0.119 28.182 28.738 -0.727 0.000 0.907 33 Q HN 0.576 nan 8.270 nan 0.000 0.433 34 Q N -1.069 118.639 119.800 -0.153 0.000 2.403 34 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 34 Q C 0.842 176.835 176.000 -0.012 0.000 0.932 34 Q CA 0.830 56.594 55.803 -0.065 0.000 0.945 34 Q CB 1.069 29.780 28.738 -0.046 0.000 1.045 34 Q HN 0.535 nan 8.270 nan 0.000 0.511 35 G N 0.617 109.409 108.800 -0.014 0.000 2.131 35 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 35 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 35 G C -0.233 174.689 174.900 0.037 0.000 0.990 35 G CA -0.205 44.909 45.100 0.023 0.000 0.671 35 G HN 0.223 nan 8.290 nan 0.000 0.521 36 L N 0.331 121.566 121.223 0.020 0.000 2.418 36 L HA 0.528 4.868 4.340 -0.000 0.000 0.265 36 L C 0.963 177.836 176.870 0.004 0.000 1.143 36 L CA -0.278 54.575 54.840 0.022 0.000 0.809 36 L CB 0.944 42.994 42.059 -0.014 0.000 1.124 36 L HN 0.205 nan 8.230 nan 0.000 0.456 37 K N 1.337 121.738 120.400 0.001 0.000 2.312 37 K HA 0.476 4.796 4.320 -0.000 0.000 0.287 37 K C -1.426 175.133 176.600 -0.068 0.000 1.062 37 K CA -0.355 55.911 56.287 -0.035 0.000 0.934 37 K CB 0.647 33.125 32.500 -0.037 0.000 1.027 37 K HN 0.375 nan 8.250 nan 0.000 0.478 38 V N 5.229 125.094 119.914 -0.081 0.000 2.487 38 V HA 0.241 4.361 4.120 -0.000 0.000 0.298 38 V C -0.550 175.475 176.094 -0.114 0.000 1.028 38 V CA -1.012 61.233 62.300 -0.091 0.000 0.860 38 V CB 1.781 33.564 31.823 -0.065 0.000 0.991 38 V HN 0.511 nan 8.190 nan 0.000 0.427 39 V N 4.213 124.045 119.914 -0.136 0.000 2.364 39 V HA 0.639 4.759 4.120 -0.000 0.000 0.272 39 V C 0.815 176.858 176.094 -0.085 0.000 1.036 39 V CA -0.142 62.081 62.300 -0.129 0.000 0.880 39 V CB 1.335 33.044 31.823 -0.189 0.000 0.991 39 V HN 0.958 nan 8.190 nan 0.000 0.460 40 G N 3.647 112.426 108.800 -0.036 0.000 2.417 40 G HA2 0.567 4.527 3.960 -0.000 0.000 0.320 40 G HA3 0.567 4.527 3.960 -0.000 0.000 0.320 40 G C -0.341 174.574 174.900 0.025 0.000 1.204 40 G CA -0.407 44.684 45.100 -0.016 0.000 0.923 40 G HN 1.027 nan 8.290 nan 0.000 0.466 41 C N 1.390 120.705 119.300 0.025 0.000 2.667 41 C HA 1.037 5.497 4.460 -0.000 0.000 0.323 41 C C 0.312 175.334 174.990 0.052 0.000 1.214 41 C CA -0.141 58.920 59.018 0.071 0.000 1.721 41 C CB 0.997 28.792 27.740 0.092 0.000 2.275 41 C HN 1.583 nan 8.230 nan 0.000 0.491 42 A N 2.210 125.066 122.820 0.061 0.000 2.483 42 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 42 A C 0.344 177.953 177.584 0.043 0.000 1.077 42 A CA -0.747 51.317 52.037 0.045 0.000 0.633 42 A CB 0.367 19.387 19.000 0.033 0.000 1.318 42 A HN 0.848 nan 8.150 nan 0.000 0.455 43 R N -0.651 119.869 120.500 0.034 0.000 2.189 43 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 43 R C 0.144 176.451 176.300 0.012 0.000 1.092 43 R CA 1.609 57.725 56.100 0.026 0.000 0.989 43 R CB 0.107 30.422 30.300 0.026 0.000 0.876 43 R HN 0.609 nan 8.270 nan 0.000 0.457 44 T N -1.042 113.519 114.554 0.011 0.000 2.993 44 T HA 0.247 4.597 4.350 -0.000 0.000 0.312 44 T C 0.365 175.067 174.700 0.003 0.000 1.115 44 T CA -0.742 61.359 62.100 0.002 0.000 1.027 44 T CB 1.923 70.794 68.868 0.005 0.000 1.116 44 T HN -0.047 nan 8.240 nan 0.000 0.464 45 V N 2.285 122.195 119.914 -0.007 0.000 3.660 45 V HA 0.434 4.554 4.120 -0.000 0.000 0.276 45 V C 2.144 178.238 176.094 0.000 0.000 1.317 45 V CA 1.307 63.604 62.300 -0.005 0.000 1.097 45 V CB -0.517 31.292 31.823 -0.023 0.000 0.863 45 V HN 0.864 nan 8.190 nan 0.000 0.438 46 G N 1.777 110.578 108.800 0.002 0.000 2.476 46 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 46 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 46 G C 1.339 176.246 174.900 0.011 0.000 1.164 46 G CA 1.423 46.526 45.100 0.005 0.000 0.768 46 G HN 0.550 nan 8.290 nan 0.000 0.560 47 N N 0.623 119.333 118.700 0.017 0.000 2.188 47 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 47 N C 2.229 177.750 175.510 0.019 0.000 1.018 47 N CA 0.823 53.886 53.050 0.023 0.000 0.858 47 N CB -0.223 38.282 38.487 0.029 0.000 0.989 47 N HN 0.421 nan 8.380 nan 0.000 0.426 48 I N 1.122 121.701 120.570 0.016 0.000 2.353 48 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 48 I C 1.929 178.053 176.117 0.012 0.000 1.119 48 I CA 0.882 62.191 61.300 0.014 0.000 1.417 48 I CB -0.238 37.771 38.000 0.015 0.000 1.078 48 I HN 0.078 nan 8.210 nan 0.000 0.421 49 E N 1.130 121.335 120.200 0.009 0.000 2.085 49 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 49 E C 2.440 179.044 176.600 0.007 0.000 0.994 49 E CA 1.713 58.117 56.400 0.006 0.000 0.801 49 E CB -0.184 29.517 29.700 0.002 0.000 0.743 49 E HN 0.634 nan 8.360 nan 0.000 0.453 50 E N 1.139 121.344 120.200 0.009 0.000 2.072 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 50 E C 1.877 178.483 176.600 0.009 0.000 0.985 50 E CA 1.225 57.630 56.400 0.009 0.000 0.801 50 E CB -0.837 28.872 29.700 0.015 0.000 0.750 50 E HN 0.137 nan 8.360 nan 0.000 0.452 51 L N 0.544 121.777 121.223 0.016 0.000 2.017 51 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 51 L C 2.811 179.693 176.870 0.019 0.000 1.073 51 L CA 2.371 57.224 54.840 0.021 0.000 0.745 51 L CB -0.781 41.294 42.059 0.026 0.000 0.894 51 L HN 0.347 nan 8.230 nan 0.000 0.432 52 A N -0.519 122.310 122.820 0.016 0.000 1.908 52 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 52 A C 2.450 180.033 177.584 -0.002 0.000 1.181 52 A CA 2.028 54.074 52.037 0.015 0.000 0.627 52 A CB -1.215 17.792 19.000 0.012 0.000 0.818 52 A HN 0.592 nan 8.150 nan 0.000 0.445 53 A N -0.407 122.408 122.820 -0.008 0.000 1.902 53 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 53 A C 1.907 179.463 177.584 -0.047 0.000 1.181 53 A CA 1.695 53.719 52.037 -0.022 0.000 0.623 53 A CB -0.516 18.475 19.000 -0.015 0.000 0.818 53 A HN 0.634 nan 8.150 nan 0.000 0.443 54 E N -0.790 119.383 120.200 -0.045 0.000 2.051 54 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 54 E C 2.068 178.558 176.600 -0.183 0.000 0.991 54 E CA 1.472 57.823 56.400 -0.082 0.000 0.799 54 E CB -0.384 29.292 29.700 -0.040 0.000 0.748 54 E HN 0.683 nan 8.360 nan 0.000 0.449 55 C N 0.765 119.983 119.300 -0.137 0.000 2.429 55 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 55 C C 2.546 177.386 174.990 -0.250 0.000 1.262 55 C CA 0.717 59.600 59.018 -0.224 0.000 1.733 55 C CB -0.604 27.206 27.740 0.118 0.000 2.010 55 C HN 0.390 nan 8.230 nan 0.000 0.483 56 K N 0.804 121.137 120.400 -0.113 0.000 2.097 56 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 56 K C 2.136 178.668 176.600 -0.112 0.000 1.050 56 K CA 1.419 57.659 56.287 -0.077 0.000 0.938 56 K CB -0.119 32.360 32.500 -0.035 0.000 0.718 56 K HN 0.352 nan 8.250 nan 0.000 0.442 57 S N 0.277 115.896 115.700 -0.134 0.000 2.383 57 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 57 S C 1.806 176.304 174.600 -0.170 0.000 1.026 57 S CA 1.066 59.193 58.200 -0.122 0.000 0.981 57 S CB -0.062 63.078 63.200 -0.100 0.000 0.818 57 S HN 0.497 nan 8.310 nan 0.000 0.472 58 A N 0.370 123.000 122.820 -0.317 0.000 2.206 58 A HA 0.424 4.744 4.320 -0.000 0.000 0.211 58 A C 1.652 179.066 177.584 -0.283 0.000 1.158 58 A CA 0.913 52.706 52.037 -0.406 0.000 0.761 58 A CB -0.856 17.619 19.000 -0.876 0.000 0.801 58 A HN 0.915 nan 8.150 nan 0.000 0.473 59 G N -1.962 106.721 108.800 -0.195 0.000 2.147 59 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 59 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 59 G C -0.105 174.850 174.900 0.092 0.000 1.005 59 G CA 0.125 45.203 45.100 -0.037 0.000 0.713 59 G HN 0.341 nan 8.290 nan 0.000 0.515 60 Y N -0.034 120.269 120.300 0.005 0.000 2.702 60 Y HA 0.201 4.751 4.550 0.000 0.000 0.336 60 Y C -0.005 175.899 175.900 0.007 0.000 1.235 60 Y CA -1.319 56.784 58.100 0.005 0.000 1.492 60 Y CB 0.167 38.628 38.460 0.001 0.000 1.308 60 Y HN 0.100 nan 8.280 nan 0.000 0.589 61 P HA -0.005 nan 4.420 nan 0.000 0.222 61 P C 0.704 178.050 177.300 0.077 0.000 1.153 61 P CA 0.909 64.064 63.100 0.092 0.000 0.798 61 P CB 0.372 32.108 31.700 0.060 0.000 0.796 62 G N -0.114 108.734 108.800 0.080 0.000 2.543 62 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 62 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 62 G C -0.711 174.228 174.900 0.065 0.000 1.310 62 G CA 0.006 45.140 45.100 0.056 0.000 1.025 62 G HN 0.275 nan 8.290 nan 0.000 0.502 63 T N -2.476 112.100 114.554 0.037 0.000 2.912 63 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 63 T C -1.197 173.506 174.700 0.004 0.000 1.052 63 T CA -0.717 61.400 62.100 0.028 0.000 0.996 63 T CB 1.744 70.623 68.868 0.019 0.000 1.070 63 T HN 0.608 nan 8.240 nan 0.000 0.465 64 L N 3.626 124.855 121.223 0.010 0.000 2.296 64 L HA 0.732 5.072 4.340 -0.000 0.000 0.286 64 L C -1.190 175.670 176.870 -0.016 0.000 1.023 64 L CA -0.957 53.880 54.840 -0.006 0.000 0.812 64 L CB 0.811 42.879 42.059 0.015 0.000 1.223 64 L HN 0.780 nan 8.230 nan 0.000 0.421 65 I N 7.422 127.967 120.570 -0.042 0.000 2.359 65 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 65 I C -2.140 173.982 176.117 0.008 0.000 1.018 65 I CA -1.751 59.531 61.300 -0.031 0.000 1.173 65 I CB 1.363 39.293 38.000 -0.117 0.000 1.326 65 I HN 0.516 nan 8.210 nan 0.000 0.462 66 P HA 0.099 nan 4.420 nan 0.000 0.271 66 P C -1.441 175.913 177.300 0.089 0.000 1.216 66 P CA 0.022 63.147 63.100 0.040 0.000 0.776 66 P CB 0.343 32.051 31.700 0.014 0.000 0.881 67 Y N 1.690 121.973 120.300 -0.028 0.000 2.386 67 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 67 Y C -0.071 175.818 175.900 -0.018 0.000 1.002 67 Y CA -1.123 56.963 58.100 -0.024 0.000 1.068 67 Y CB 1.803 40.236 38.460 -0.044 0.000 1.203 67 Y HN 0.171 nan 8.280 nan 0.000 0.443 68 R N 5.429 125.747 120.500 -0.303 0.000 2.267 68 R HA 0.533 4.873 4.340 -0.000 0.000 0.319 68 R C -1.708 174.599 176.300 0.012 0.000 1.067 68 R CA 0.101 56.125 56.100 -0.126 0.000 0.936 68 R CB 0.259 30.456 30.300 -0.172 0.000 1.006 68 R HN 0.771 nan 8.270 nan 0.000 0.452 69 C N 4.648 124.028 119.300 0.133 0.000 2.752 69 C HA 0.254 4.714 4.460 -0.000 0.000 0.360 69 C C -1.100 173.952 174.990 0.104 0.000 1.081 69 C CA -0.872 58.255 59.018 0.182 0.000 1.272 69 C CB 1.507 29.407 27.740 0.268 0.000 1.754 69 C HN 0.850 nan 8.230 nan 0.000 0.483 70 D N 4.405 124.856 120.400 0.085 0.000 2.380 70 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 70 D C 1.063 177.404 176.300 0.069 0.000 1.154 70 D CA -0.057 53.981 54.000 0.064 0.000 0.859 70 D CB 0.884 41.714 40.800 0.050 0.000 1.045 70 D HN 0.708 nan 8.370 nan 0.000 0.495 71 L N 2.709 123.970 121.223 0.062 0.000 2.456 71 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 71 L C 2.216 179.112 176.870 0.044 0.000 1.148 71 L CA 0.684 55.558 54.840 0.057 0.000 0.825 71 L CB -0.304 41.783 42.059 0.047 0.000 0.937 71 L HN 0.358 nan 8.230 nan 0.000 0.450 72 S N -1.591 114.137 115.700 0.046 0.000 2.561 72 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 72 S C 0.895 175.526 174.600 0.052 0.000 0.977 72 S CA -0.106 58.122 58.200 0.046 0.000 0.926 72 S CB -0.293 62.937 63.200 0.050 0.000 0.769 72 S HN 0.402 nan 8.310 nan 0.000 0.533 73 N N 1.666 120.399 118.700 0.055 0.000 2.511 73 N HA 0.187 4.927 4.740 -0.000 0.000 0.249 73 N C 0.464 176.012 175.510 0.063 0.000 0.971 73 N CA -0.210 52.874 53.050 0.057 0.000 0.938 73 N CB 1.655 40.176 38.487 0.057 0.000 1.131 73 N HN 0.435 nan 8.380 nan 0.000 0.505 74 E N 2.622 122.857 120.200 0.057 0.000 2.085 74 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 74 E C 0.524 177.164 176.600 0.067 0.000 0.994 74 E CA 1.296 57.730 56.400 0.057 0.000 0.801 74 E CB 0.320 30.047 29.700 0.045 0.000 0.743 74 E HN 0.532 nan 8.360 nan 0.000 0.453 75 E N 0.769 121.007 120.200 0.063 0.000 2.118 75 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 75 E C 1.797 178.451 176.600 0.090 0.000 0.992 75 E CA 1.021 57.462 56.400 0.068 0.000 0.804 75 E CB -0.292 29.442 29.700 0.058 0.000 0.741 75 E HN 0.356 nan 8.360 nan 0.000 0.458 76 D N 0.448 120.905 120.400 0.096 0.000 2.117 76 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 76 D C 2.061 178.451 176.300 0.149 0.000 0.987 76 D CA 0.553 54.629 54.000 0.126 0.000 0.829 76 D CB -0.087 40.781 40.800 0.114 0.000 0.961 76 D HN 0.175 nan 8.370 nan 0.000 0.460 77 I N 0.201 120.852 120.570 0.135 0.000 2.252 77 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 77 I C 2.395 178.655 176.117 0.240 0.000 1.102 77 I CA 0.532 61.939 61.300 0.179 0.000 1.385 77 I CB -0.127 37.976 38.000 0.173 0.000 1.064 77 I HN 0.012 nan 8.210 nan 0.000 0.414 78 L N -0.198 121.124 121.223 0.165 0.000 2.093 78 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 78 L C 2.649 179.611 176.870 0.154 0.000 1.085 78 L CA 1.060 55.990 54.840 0.151 0.000 0.755 78 L CB -0.595 41.511 42.059 0.079 0.000 0.904 78 L HN 0.165 nan 8.230 nan 0.000 0.435 79 S N -0.291 115.489 115.700 0.132 0.000 2.383 79 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 79 S C 1.927 176.578 174.600 0.086 0.000 1.026 79 S CA 1.467 59.745 58.200 0.130 0.000 0.981 79 S CB -0.200 63.095 63.200 0.160 0.000 0.818 79 S HN 0.368 nan 8.310 nan 0.000 0.472 80 M N 0.280 119.872 119.600 -0.013 0.000 2.086 80 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 80 M C 1.515 177.555 176.300 -0.434 0.000 1.067 80 M CA 1.730 56.704 55.300 -0.543 0.000 1.116 80 M CB -0.267 31.944 32.600 -0.648 0.000 1.348 80 M HN 0.269 nan 8.290 nan 0.000 0.407 81 F N 0.111 119.960 119.950 -0.168 0.000 2.171 81 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 81 F C 2.602 178.363 175.800 -0.065 0.000 1.090 81 F CA 1.649 59.586 58.000 -0.104 0.000 1.293 81 F CB -0.694 38.270 39.000 -0.059 0.000 1.013 81 F HN 0.189 nan 8.300 nan 0.000 0.486 82 S N -0.141 115.633 115.700 0.122 0.000 2.368 82 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 82 S C 2.338 176.963 174.600 0.041 0.000 1.030 82 S CA 1.053 59.299 58.200 0.078 0.000 0.999 82 S CB -0.640 62.605 63.200 0.075 0.000 0.844 82 S HN 0.385 nan 8.310 nan 0.000 0.459 83 A N 1.390 124.219 122.820 0.015 0.000 1.898 83 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 83 A C 2.051 179.642 177.584 0.011 0.000 1.181 83 A CA 1.047 53.105 52.037 0.035 0.000 0.620 83 A CB -0.666 18.409 19.000 0.126 0.000 0.819 83 A HN 0.479 nan 8.150 nan 0.000 0.442 84 I N -0.837 119.701 120.570 -0.055 0.000 2.226 84 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 84 I C 2.718 178.863 176.117 0.048 0.000 1.100 84 I CA 1.807 63.115 61.300 0.013 0.000 1.374 84 I CB -0.348 37.565 38.000 -0.145 0.000 1.057 84 I HN 0.396 nan 8.210 nan 0.000 0.413 85 R N 0.567 121.090 120.500 0.038 0.000 2.073 85 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 85 R C 2.520 178.828 176.300 0.014 0.000 1.134 85 R CA 2.033 58.159 56.100 0.043 0.000 0.952 85 R CB -0.286 30.048 30.300 0.056 0.000 0.850 85 R HN 0.232 nan 8.270 nan 0.000 0.433 86 S N -0.201 115.498 115.700 -0.001 0.000 2.356 86 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 86 S C 1.748 176.299 174.600 -0.082 0.000 1.032 86 S CA 1.485 59.670 58.200 -0.025 0.000 1.005 86 S CB 0.019 63.211 63.200 -0.013 0.000 0.867 86 S HN 0.534 nan 8.310 nan 0.000 0.449 87 Q N -1.479 118.222 119.800 -0.164 0.000 2.392 87 Q HA 0.189 4.529 4.340 -0.000 0.000 0.219 87 Q C 0.380 176.007 176.000 -0.622 0.000 0.895 87 Q CA 0.471 56.024 55.803 -0.416 0.000 0.929 87 Q CB 0.401 28.799 28.738 -0.568 0.000 1.077 87 Q HN 0.642 nan 8.270 nan 0.000 0.532 88 H N -1.621 117.452 119.070 0.004 0.000 2.865 88 H HA 0.360 4.916 4.556 -0.000 0.000 0.247 88 H C 0.328 175.659 175.328 0.006 0.000 1.181 88 H CA 0.300 56.350 56.048 0.003 0.000 0.975 88 H CB 1.194 30.952 29.762 -0.007 0.000 1.899 88 H HN 0.037 nan 8.280 nan 0.000 0.651 89 S N -0.463 115.278 115.700 0.068 0.000 1.539 89 S HA -0.198 4.272 4.470 -0.000 0.000 0.239 89 S C 1.124 175.758 174.600 0.057 0.000 0.755 89 S CA 1.808 60.039 58.200 0.052 0.000 1.322 89 S CB -1.028 62.204 63.200 0.053 0.000 1.628 89 S HN 0.913 nan 8.310 nan 0.000 0.515 90 G N -0.571 108.273 108.800 0.074 0.000 2.315 90 G HA2 0.456 4.416 3.960 -0.000 0.000 0.294 90 G HA3 0.456 4.416 3.960 -0.000 0.000 0.294 90 G C -1.855 173.089 174.900 0.072 0.000 1.300 90 G CA -0.086 45.059 45.100 0.075 0.000 0.843 90 G HN 0.921 nan 8.290 nan 0.000 0.527 91 V N 0.907 120.877 119.914 0.093 0.000 2.417 91 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 91 V C -0.188 175.967 176.094 0.102 0.000 1.024 91 V CA -0.289 62.061 62.300 0.085 0.000 0.861 91 V CB 1.647 33.558 31.823 0.146 0.000 0.985 91 V HN 0.741 nan 8.190 nan 0.000 0.436 92 D N 3.092 123.553 120.400 0.101 0.000 2.380 92 D HA 0.317 4.957 4.640 -0.000 0.000 0.212 92 D C 0.210 176.589 176.300 0.131 0.000 1.021 92 D CA 0.903 54.997 54.000 0.157 0.000 0.884 92 D CB 0.739 41.684 40.800 0.243 0.000 1.001 92 D HN 0.432 nan 8.370 nan 0.000 0.506 93 I N 0.423 121.006 120.570 0.023 0.000 2.499 93 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 93 I C -1.018 175.079 176.117 -0.034 0.000 1.048 93 I CA -0.763 60.493 61.300 -0.073 0.000 1.062 93 I CB 2.793 40.620 38.000 -0.288 0.000 1.238 93 I HN -0.124 nan 8.210 nan 0.000 0.426 94 C N 8.080 127.384 119.300 0.006 0.000 2.319 94 C HA 0.583 5.043 4.460 -0.000 0.000 0.323 94 C C -0.352 174.631 174.990 -0.011 0.000 1.277 94 C CA -0.473 58.561 59.018 0.027 0.000 1.517 94 C CB -0.024 27.781 27.740 0.107 0.000 2.206 94 C HN 0.535 nan 8.230 nan 0.000 0.486 95 I N 6.865 127.412 120.570 -0.038 0.000 2.337 95 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 95 I C 0.009 176.117 176.117 -0.016 0.000 1.041 95 I CA 0.054 61.325 61.300 -0.048 0.000 1.199 95 I CB 0.461 38.413 38.000 -0.080 0.000 1.370 95 I HN 0.630 nan 8.210 nan 0.000 0.470 96 N N 5.178 123.879 118.700 0.001 0.000 2.605 96 N HA 0.022 4.762 4.740 -0.000 0.000 0.258 96 N C 0.919 176.434 175.510 0.007 0.000 1.156 96 N CA 0.186 53.243 53.050 0.012 0.000 1.008 96 N CB 0.510 39.006 38.487 0.016 0.000 1.354 96 N HN 0.580 nan 8.380 nan 0.000 0.509 97 N N 1.168 119.872 118.700 0.007 0.000 2.454 97 N HA 0.043 4.783 4.740 -0.000 0.000 0.177 97 N C 0.272 175.799 175.510 0.028 0.000 1.049 97 N CA -0.161 52.896 53.050 0.012 0.000 0.887 97 N CB 0.273 38.760 38.487 -0.000 0.000 1.095 97 N HN 0.343 nan 8.380 nan 0.000 0.446 98 A N -0.240 122.596 122.820 0.028 0.000 2.540 98 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 98 A C 0.548 178.164 177.584 0.053 0.000 1.061 98 A CA 0.688 52.748 52.037 0.038 0.000 0.758 98 A CB -0.476 18.545 19.000 0.036 0.000 0.991 98 A HN 0.473 nan 8.150 nan 0.000 0.502 99 G N 0.225 109.068 108.800 0.073 0.000 2.579 99 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 99 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 99 G C -1.166 173.810 174.900 0.127 0.000 1.484 99 G CA -0.087 45.084 45.100 0.118 0.000 0.813 99 G HN 1.924 nan 8.290 nan 0.000 0.515 100 L N -1.142 120.189 121.223 0.181 0.000 2.518 100 L HA 0.995 5.335 4.340 -0.000 0.000 0.257 100 L C -0.623 176.344 176.870 0.161 0.000 0.980 100 L CA -1.246 53.667 54.840 0.122 0.000 0.837 100 L CB 1.997 44.102 42.059 0.075 0.000 1.410 100 L HN 1.249 nan 8.230 nan 0.000 0.410 101 A N 2.182 124.955 122.820 -0.079 0.000 2.331 101 A HA 0.901 5.221 4.320 -0.000 0.000 0.320 101 A C -0.698 176.852 177.584 -0.057 0.000 1.138 101 A CA -0.693 51.233 52.037 -0.185 0.000 0.790 101 A CB 1.272 19.810 19.000 -0.771 0.000 1.206 101 A HN 0.826 nan 8.150 nan 0.000 0.470 102 R N 2.685 123.215 120.500 0.051 0.000 2.750 102 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 102 R C -2.617 173.714 176.300 0.052 0.000 0.972 102 R CA -1.857 54.259 56.100 0.028 0.000 0.912 102 R CB 2.248 32.571 30.300 0.038 0.000 1.187 102 R HN 0.502 nan 8.270 nan 0.000 0.464 103 P HA 0.087 nan 4.420 nan 0.000 0.214 103 P C -1.089 176.232 177.300 0.036 0.000 1.807 103 P CA -0.053 63.057 63.100 0.017 0.000 0.921 103 P CB 0.145 31.831 31.700 -0.024 0.000 1.835 104 D N 1.351 121.808 120.400 0.095 0.000 2.456 104 D HA 0.096 4.736 4.640 -0.000 0.000 0.219 104 D C 0.983 177.480 176.300 0.328 0.000 1.126 104 D CA 0.226 54.273 54.000 0.078 0.000 0.890 104 D CB 1.389 42.121 40.800 -0.114 0.000 1.025 104 D HN 0.218 nan 8.370 nan 0.000 0.511 105 T N -0.824 113.866 114.554 0.228 0.000 2.802 105 T HA 0.121 4.471 4.350 -0.000 0.000 0.305 105 T C 1.898 176.876 174.700 0.462 0.000 1.053 105 T CA -0.540 61.734 62.100 0.291 0.000 1.058 105 T CB 0.972 69.945 68.868 0.175 0.000 0.988 105 T HN 0.229 nan 8.240 nan 0.000 0.539 106 L N 0.630 122.087 121.223 0.391 0.000 2.141 106 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 106 L C 2.546 179.606 176.870 0.316 0.000 1.094 106 L CA 1.010 56.054 54.840 0.340 0.000 0.763 106 L CB -0.639 41.517 42.059 0.162 0.000 0.908 106 L HN 0.649 nan 8.230 nan 0.000 0.437 107 L N -1.586 119.774 121.223 0.229 0.000 2.341 107 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 107 L C 1.504 178.458 176.870 0.140 0.000 1.115 107 L CA 0.599 55.535 54.840 0.160 0.000 0.820 107 L CB 0.047 42.173 42.059 0.111 0.000 0.944 107 L HN 0.140 nan 8.230 nan 0.000 0.452 108 S N -1.307 114.475 115.700 0.136 0.000 2.820 108 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 108 S C 0.744 175.321 174.600 -0.039 0.000 1.043 108 S CA -0.226 58.001 58.200 0.045 0.000 1.245 108 S CB 0.970 64.187 63.200 0.027 0.000 1.187 108 S HN 0.334 nan 8.310 nan 0.000 0.673 109 G N 2.543 111.330 108.800 -0.021 0.000 2.594 109 G HA2 0.394 4.354 3.960 -0.000 0.000 0.243 109 G HA3 0.394 4.354 3.960 -0.000 0.000 0.243 109 G C 0.089 174.550 174.900 -0.731 0.000 1.229 109 G CA -0.129 44.799 45.100 -0.286 0.000 0.843 109 G HN 0.402 nan 8.290 nan 0.000 0.578 110 S N 0.012 115.283 115.700 -0.716 0.000 2.548 110 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 110 S C 1.371 175.326 174.600 -1.075 0.000 1.315 110 S CA 0.102 57.880 58.200 -0.703 0.000 1.050 110 S CB 1.436 64.399 63.200 -0.394 0.000 0.918 110 S HN 0.494 nan 8.310 nan 0.000 0.497 111 T N 3.065 117.146 114.554 -0.789 0.000 2.788 111 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 111 T C 2.218 176.752 174.700 -0.276 0.000 1.044 111 T CA 1.806 63.595 62.100 -0.517 0.000 1.139 111 T CB -0.748 67.996 68.868 -0.206 0.000 0.867 111 T HN 0.931 nan 8.240 nan 0.000 0.454 112 S N 1.526 117.083 115.700 -0.237 0.000 2.383 112 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 112 S C 2.404 176.939 174.600 -0.109 0.000 1.030 112 S CA 1.234 59.360 58.200 -0.122 0.000 1.002 112 S CB -1.185 61.952 63.200 -0.105 0.000 0.829 112 S HN 0.539 nan 8.310 nan 0.000 0.467 113 G N 0.532 109.207 108.800 -0.209 0.000 2.402 113 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 113 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 113 G C 1.148 176.026 174.900 -0.035 0.000 1.162 113 G CA 0.689 45.712 45.100 -0.128 0.000 0.777 113 G HN 0.515 nan 8.290 nan 0.000 0.539 114 W N 1.277 122.371 121.300 -0.343 0.000 2.335 114 W HA 0.040 4.700 4.660 0.000 0.000 0.311 114 W C 2.526 178.929 176.519 -0.194 0.000 1.213 114 W CA 1.024 57.944 57.345 -0.708 0.000 1.274 114 W CB -0.789 28.040 29.460 -1.052 0.000 1.148 114 W HN 0.255 nan 8.180 nan 0.000 0.498 115 K N -0.321 120.176 120.400 0.161 0.000 2.097 115 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 115 K C 1.656 178.414 176.600 0.262 0.000 1.049 115 K CA 1.704 58.128 56.287 0.227 0.000 0.933 115 K CB -0.484 32.101 32.500 0.141 0.000 0.717 115 K HN -0.070 nan 8.250 nan 0.000 0.442 116 D N 0.919 121.419 120.400 0.166 0.000 2.097 116 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 116 D C 1.869 178.283 176.300 0.191 0.000 0.989 116 D CA 1.312 55.399 54.000 0.144 0.000 0.827 116 D CB 0.068 40.918 40.800 0.085 0.000 0.966 116 D HN 0.077 nan 8.370 nan 0.000 0.456 117 M N -0.794 118.959 119.600 0.254 0.000 2.080 117 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 117 M C 2.113 178.613 176.300 0.334 0.000 1.068 117 M CA 1.168 56.662 55.300 0.323 0.000 1.109 117 M CB -0.428 32.454 32.600 0.471 0.000 1.342 117 M HN 0.084 nan 8.290 nan 0.000 0.405 118 F N 1.646 121.770 119.950 0.289 0.000 2.134 118 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 118 F C 1.991 177.873 175.800 0.136 0.000 1.097 118 F CA 1.615 59.743 58.000 0.214 0.000 1.264 118 F CB -0.486 38.655 39.000 0.235 0.000 1.001 118 F HN 0.135 nan 8.300 nan 0.000 0.479 119 N N 0.502 119.239 118.700 0.061 0.000 2.104 119 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 119 N C 1.936 177.358 175.510 -0.147 0.000 1.024 119 N CA 1.900 54.896 53.050 -0.089 0.000 0.853 119 N CB -0.564 37.984 38.487 0.101 0.000 1.008 119 N HN 0.318 nan 8.380 nan 0.000 0.424 120 V N 1.010 120.898 119.914 -0.043 0.000 2.492 120 V HA -0.003 4.117 4.120 -0.000 0.000 0.241 120 V C 1.579 177.645 176.094 -0.047 0.000 1.041 120 V CA 0.980 63.267 62.300 -0.020 0.000 1.057 120 V CB -0.384 31.464 31.823 0.041 0.000 0.711 120 V HN 0.199 nan 8.190 nan 0.000 0.468 121 N N 0.238 118.925 118.700 -0.021 0.000 2.270 121 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 121 N C 1.416 176.869 175.510 -0.095 0.000 1.016 121 N CA 1.300 54.341 53.050 -0.016 0.000 0.870 121 N CB 0.078 38.589 38.487 0.039 0.000 0.979 121 N HN 0.408 nan 8.380 nan 0.000 0.431 122 V N -0.591 119.188 119.914 -0.224 0.000 2.948 122 V HA 0.129 4.249 4.120 -0.000 0.000 0.234 122 V C 1.895 177.757 176.094 -0.388 0.000 1.205 122 V CA -0.001 62.132 62.300 -0.278 0.000 1.234 122 V CB -0.433 31.248 31.823 -0.236 0.000 1.020 122 V HN 0.025 nan 8.190 nan 0.000 0.491 123 L N 1.331 122.113 121.223 -0.735 0.000 2.005 123 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 123 L C 2.498 179.240 176.870 -0.214 0.000 1.072 123 L CA 2.496 57.039 54.840 -0.495 0.000 0.744 123 L CB -0.723 40.988 42.059 -0.580 0.000 0.895 123 L HN 0.271 nan 8.230 nan 0.000 0.433 124 A N -0.669 122.048 122.820 -0.171 0.000 1.902 124 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 124 A C 2.341 179.903 177.584 -0.037 0.000 1.181 124 A CA 1.995 53.995 52.037 -0.061 0.000 0.623 124 A CB -1.064 17.922 19.000 -0.025 0.000 0.818 124 A HN 0.550 nan 8.150 nan 0.000 0.443 125 L N -0.518 120.669 121.223 -0.060 0.000 2.046 125 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 125 L C 2.451 179.301 176.870 -0.033 0.000 1.077 125 L CA 2.158 56.979 54.840 -0.032 0.000 0.747 125 L CB -0.194 41.839 42.059 -0.044 0.000 0.896 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 S N -0.093 115.569 115.700 -0.062 0.000 2.387 126 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 126 S C 1.832 176.401 174.600 -0.052 0.000 1.026 126 S CA 1.350 59.519 58.200 -0.051 0.000 0.972 126 S CB -0.291 62.877 63.200 -0.053 0.000 0.814 126 S HN 0.413 nan 8.310 nan 0.000 0.477 127 I N 0.968 121.505 120.570 -0.054 0.000 2.202 127 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 127 I C 2.301 178.347 176.117 -0.118 0.000 1.091 127 I CA 0.802 62.060 61.300 -0.069 0.000 1.368 127 I CB -0.451 37.527 38.000 -0.037 0.000 1.058 127 I HN 0.334 nan 8.210 nan 0.000 0.410 128 C N 0.247 119.531 119.300 -0.026 0.000 2.413 128 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 128 C C 3.011 177.981 174.990 -0.033 0.000 1.248 128 C CA 1.497 60.541 59.018 0.043 0.000 1.742 128 C CB -1.221 26.650 27.740 0.219 0.000 2.017 128 C HN 0.516 nan 8.230 nan 0.000 0.481 129 T N 0.253 114.800 114.554 -0.012 0.000 2.684 129 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 129 T C 2.027 176.717 174.700 -0.017 0.000 1.036 129 T CA 1.697 63.799 62.100 0.003 0.000 1.148 129 T CB -0.336 68.529 68.868 -0.004 0.000 0.863 129 T HN 0.587 nan 8.240 nan 0.000 0.436 130 R N 0.718 121.176 120.500 -0.069 0.000 2.073 130 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 130 R C 2.263 178.491 176.300 -0.121 0.000 1.134 130 R CA 1.421 57.489 56.100 -0.053 0.000 0.952 130 R CB -0.062 30.195 30.300 -0.071 0.000 0.850 130 R HN 0.276 nan 8.270 nan 0.000 0.433 131 E N 0.276 120.242 120.200 -0.390 0.000 2.107 131 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 131 E C 1.848 178.152 176.600 -0.493 0.000 0.982 131 E CA 1.138 57.130 56.400 -0.680 0.000 0.809 131 E CB -0.237 28.536 29.700 -1.545 0.000 0.756 131 E HN 0.454 nan 8.360 nan 0.000 0.459 132 A N 0.831 123.469 122.820 -0.303 0.000 1.877 132 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 132 A C 2.188 179.810 177.584 0.064 0.000 1.186 132 A CA 1.521 53.612 52.037 0.090 0.000 0.620 132 A CB -0.963 18.160 19.000 0.205 0.000 0.822 132 A HN 0.337 nan 8.150 nan 0.000 0.443 133 Y N 0.588 120.870 120.300 -0.031 0.000 2.114 133 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 133 Y C 2.509 178.396 175.900 -0.022 0.000 1.165 133 Y CA 2.419 60.508 58.100 -0.018 0.000 1.148 133 Y CB -0.269 38.172 38.460 -0.032 0.000 0.972 133 Y HN 0.323 nan 8.280 nan 0.000 0.504 134 Q N -0.385 119.305 119.800 -0.184 0.000 2.170 134 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 134 Q C 2.616 178.484 176.000 -0.219 0.000 0.976 134 Q CA 1.485 57.135 55.803 -0.255 0.000 0.858 134 Q CB -0.723 27.958 28.738 -0.095 0.000 0.907 134 Q HN 0.527 nan 8.270 nan 0.000 0.433 135 S N 0.147 115.773 115.700 -0.122 0.000 2.368 135 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 135 S C 1.985 176.537 174.600 -0.081 0.000 1.030 135 S CA 1.053 59.228 58.200 -0.040 0.000 0.999 135 S CB 0.007 63.256 63.200 0.081 0.000 0.844 135 S HN 0.298 nan 8.310 nan 0.000 0.459 136 M N 0.868 120.391 119.600 -0.129 0.000 2.132 136 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 136 M C 2.394 178.576 176.300 -0.196 0.000 1.065 136 M CA 1.582 56.812 55.300 -0.116 0.000 1.122 136 M CB -0.385 32.170 32.600 -0.076 0.000 1.365 136 M HN 0.292 nan 8.290 nan 0.000 0.411 137 K N 1.239 121.392 120.400 -0.411 0.000 2.032 137 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 137 K C 1.757 178.253 176.600 -0.173 0.000 1.048 137 K CA 2.049 58.117 56.287 -0.364 0.000 0.927 137 K CB -0.139 32.011 32.500 -0.583 0.000 0.712 137 K HN 0.546 nan 8.250 nan 0.000 0.441 138 E N -0.119 119.993 120.200 -0.147 0.000 2.338 138 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 138 E C 1.336 177.908 176.600 -0.047 0.000 1.007 138 E CA 0.768 57.123 56.400 -0.076 0.000 0.849 138 E CB 0.024 29.689 29.700 -0.058 0.000 0.774 138 E HN 0.263 nan 8.360 nan 0.000 0.506 139 R N 0.278 120.749 120.500 -0.047 0.000 2.432 139 R HA 0.183 4.523 4.340 -0.000 0.000 0.260 139 R C -0.348 175.941 176.300 -0.018 0.000 0.935 139 R CA 0.326 56.413 56.100 -0.021 0.000 1.080 139 R CB -0.036 30.260 30.300 -0.005 0.000 1.155 139 R HN 0.202 nan 8.270 nan 0.000 0.531 140 N N -0.191 118.490 118.700 -0.030 0.000 2.735 140 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 140 N C -1.062 174.448 175.510 -0.001 0.000 1.083 140 N CA 0.208 53.248 53.050 -0.015 0.000 0.703 140 N CB -0.924 37.560 38.487 -0.005 0.000 1.005 140 N HN -0.062 nan 8.380 nan 0.000 0.550 141 V N 0.543 120.454 119.914 -0.004 0.000 2.432 141 V HA 0.105 4.225 4.120 -0.000 0.000 0.271 141 V C 1.046 177.166 176.094 0.042 0.000 1.046 141 V CA 0.238 62.552 62.300 0.024 0.000 0.945 141 V CB 1.555 33.402 31.823 0.039 0.000 0.992 141 V HN 0.225 nan 8.190 nan 0.000 0.471 142 D N 2.489 122.926 120.400 0.061 0.000 2.398 142 D HA 0.032 4.672 4.640 -0.000 0.000 0.210 142 D C 0.745 177.122 176.300 0.127 0.000 1.094 142 D CA 0.230 54.288 54.000 0.098 0.000 0.839 142 D CB 0.441 41.311 40.800 0.116 0.000 0.963 142 D HN 0.721 nan 8.370 nan 0.000 0.506 143 D N -1.353 119.111 120.400 0.107 0.000 2.620 143 D HA 0.197 4.837 4.640 -0.000 0.000 0.260 143 D C 0.958 177.393 176.300 0.225 0.000 1.367 143 D CA -0.502 53.566 54.000 0.114 0.000 0.805 143 D CB -0.332 40.472 40.800 0.006 0.000 1.096 143 D HN 0.062 nan 8.370 nan 0.000 0.488 144 G N -0.331 108.609 108.800 0.235 0.000 2.631 144 G HA2 0.337 4.297 3.960 -0.000 0.000 0.271 144 G HA3 0.337 4.297 3.960 -0.000 0.000 0.271 144 G C -0.936 174.146 174.900 0.303 0.000 1.302 144 G CA -0.365 44.931 45.100 0.326 0.000 1.002 144 G HN 0.416 nan 8.290 nan 0.000 0.519 145 H N -1.628 117.526 119.070 0.140 0.000 2.947 145 H HA 0.463 5.019 4.556 -0.000 0.000 0.354 145 H C -0.947 174.376 175.328 -0.009 0.000 1.085 145 H CA -0.794 55.280 56.048 0.045 0.000 1.253 145 H CB 1.516 31.244 29.762 -0.057 0.000 1.757 145 H HN 0.306 nan 8.280 nan 0.000 0.523 146 I N 6.493 127.235 120.570 0.288 0.000 2.406 146 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 146 I C -0.642 175.577 176.117 0.170 0.000 0.999 146 I CA -0.496 60.901 61.300 0.161 0.000 1.124 146 I CB 1.710 39.775 38.000 0.109 0.000 1.289 146 I HN 0.413 nan 8.210 nan 0.000 0.441 147 I N 5.977 126.574 120.570 0.045 0.000 2.439 147 I HA 0.322 4.492 4.170 -0.000 0.000 0.285 147 I C -0.773 175.341 176.117 -0.005 0.000 1.021 147 I CA -0.689 60.608 61.300 -0.004 0.000 1.091 147 I CB 1.524 39.446 38.000 -0.131 0.000 1.242 147 I HN 0.487 nan 8.210 nan 0.000 0.439 148 N N 6.840 125.545 118.700 0.009 0.000 2.426 148 N HA 0.384 5.123 4.740 -0.000 0.000 0.275 148 N C -0.508 175.004 175.510 0.003 0.000 1.019 148 N CA -0.500 52.552 53.050 0.004 0.000 0.941 148 N CB 1.947 40.435 38.487 0.002 0.000 1.123 148 N HN 0.369 nan 8.380 nan 0.000 0.486 149 I N 2.302 122.874 120.570 0.004 0.000 2.308 149 I HA 0.141 4.311 4.170 -0.000 0.000 0.293 149 I C 1.003 177.132 176.117 0.020 0.000 1.078 149 I CA -0.189 61.120 61.300 0.014 0.000 1.292 149 I CB -0.433 37.578 38.000 0.018 0.000 1.423 149 I HN 0.432 nan 8.210 nan 0.000 0.493 150 N N 4.207 122.919 118.700 0.021 0.000 2.694 150 N HA 0.420 5.160 4.740 -0.000 0.000 0.303 150 N C -0.509 175.020 175.510 0.031 0.000 1.364 150 N CA -0.250 52.798 53.050 -0.004 0.000 0.862 150 N CB 1.404 39.887 38.487 -0.006 0.000 1.107 150 N HN 0.552 nan 8.380 nan 0.000 0.512 151 S N -1.098 114.617 115.700 0.025 0.000 2.565 151 S HA 0.282 4.752 4.470 -0.000 0.000 0.274 151 S C 0.585 175.249 174.600 0.106 0.000 1.144 151 S CA -0.518 57.732 58.200 0.083 0.000 0.849 151 S CB 0.340 63.608 63.200 0.114 0.000 1.103 151 S HN 0.349 nan 8.310 nan 0.000 0.455 152 M N 2.102 121.793 119.600 0.151 0.000 2.267 152 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 152 M C 1.858 178.244 176.300 0.143 0.000 1.063 152 M CA 1.327 56.741 55.300 0.190 0.000 1.090 152 M CB -1.864 30.815 32.600 0.131 0.000 1.392 152 M HN 0.647 nan 8.290 nan 0.000 0.422 153 S N 0.263 116.037 115.700 0.124 0.000 2.500 153 S HA -0.020 4.450 4.470 -0.000 0.000 0.239 153 S C 1.794 176.427 174.600 0.055 0.000 0.989 153 S CA 0.994 59.273 58.200 0.132 0.000 0.951 153 S CB -0.533 62.783 63.200 0.194 0.000 0.759 153 S HN 0.690 nan 8.310 nan 0.000 0.523 154 G N -0.361 108.335 108.800 -0.173 0.000 3.088 154 G HA2 0.021 3.981 3.960 -0.000 0.000 0.212 154 G HA3 0.021 3.981 3.960 -0.000 0.000 0.212 154 G C 0.720 174.931 174.900 -1.148 0.000 1.173 154 G CA 0.010 44.811 45.100 -0.499 0.000 0.779 154 G HN 0.520 nan 8.290 nan 0.000 0.540 155 H N -0.653 118.195 119.070 -0.370 0.000 3.457 155 H HA 0.184 4.740 4.556 -0.000 0.000 0.255 155 H C 0.628 175.861 175.328 -0.158 0.000 1.082 155 H CA 0.142 55.956 56.048 -0.390 0.000 1.189 155 H CB 1.355 31.007 29.762 -0.183 0.000 1.511 155 H HN 0.376 nan 8.280 nan 0.000 0.527 156 R N 0.428 121.031 120.500 0.171 0.000 2.663 156 R HA 0.326 4.666 4.340 -0.000 0.000 0.267 156 R C -1.850 174.637 176.300 0.311 0.000 1.038 156 R CA -0.627 55.634 56.100 0.268 0.000 0.886 156 R CB 0.966 31.361 30.300 0.158 0.000 1.249 156 R HN -0.144 nan 8.270 nan 0.000 0.463 157 V N 3.690 123.740 119.914 0.226 0.000 2.333 157 V HA 0.341 4.461 4.120 -0.000 0.000 0.274 157 V C 0.700 176.888 176.094 0.156 0.000 1.028 157 V CA -0.733 61.655 62.300 0.147 0.000 0.851 157 V CB 1.024 32.835 31.823 -0.020 0.000 1.000 157 V HN 0.502 nan 8.190 nan 0.000 0.456 158 L N 7.539 128.877 121.223 0.190 0.000 2.371 158 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 158 L C -1.442 175.559 176.870 0.219 0.000 1.124 158 L CA -1.542 53.395 54.840 0.162 0.000 0.816 158 L CB 1.485 43.619 42.059 0.125 0.000 1.129 158 L HN 0.450 nan 8.230 nan 0.000 0.448 159 P HA 0.066 nan 4.420 nan 0.000 0.238 159 P C -0.707 176.640 177.300 0.077 0.000 1.714 159 P CA -0.064 63.154 63.100 0.196 0.000 0.908 159 P CB 0.003 31.775 31.700 0.120 0.000 1.893 160 L N 0.168 121.366 121.223 -0.042 0.000 2.316 160 L HA 0.323 4.663 4.340 -0.000 0.000 0.280 160 L C 1.239 177.830 176.870 -0.466 0.000 1.006 160 L CA 0.020 54.769 54.840 -0.152 0.000 0.836 160 L CB 1.304 43.318 42.059 -0.075 0.000 1.221 160 L HN -0.175 nan 8.230 nan 0.000 0.418 161 S N 2.416 117.909 115.700 -0.344 0.000 2.399 161 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 161 S C 1.642 176.087 174.600 -0.258 0.000 1.022 161 S CA 1.498 59.464 58.200 -0.390 0.000 0.983 161 S CB -0.246 62.932 63.200 -0.036 0.000 0.803 161 S HN 0.708 nan 8.310 nan 0.000 0.480 162 V N 0.854 120.684 119.914 -0.140 0.000 3.510 162 V HA 0.086 4.206 4.120 -0.000 0.000 0.270 162 V C 1.514 177.609 176.094 0.002 0.000 1.201 162 V CA 1.393 63.673 62.300 -0.033 0.000 1.166 162 V CB -1.266 30.542 31.823 -0.025 0.000 0.825 162 V HN 0.596 nan 8.190 nan 0.000 0.484 163 T N -4.749 109.775 114.554 -0.050 0.000 3.084 163 T HA 0.270 4.620 4.350 -0.000 0.000 0.270 163 T C 1.182 176.010 174.700 0.214 0.000 1.008 163 T CA 0.437 62.600 62.100 0.105 0.000 0.900 163 T CB -0.630 68.300 68.868 0.104 0.000 1.084 163 T HN 0.590 nan 8.240 nan 0.000 0.538 164 H N -0.206 118.968 119.070 0.174 0.000 2.353 164 H HA 0.084 4.640 4.556 -0.000 0.000 0.300 164 H C 1.654 177.028 175.328 0.077 0.000 1.090 164 H CA 1.558 57.667 56.048 0.102 0.000 1.327 164 H CB -0.095 29.708 29.762 0.069 0.000 1.383 164 H HN 0.352 nan 8.280 nan 0.000 0.508 165 F N 0.412 120.468 119.950 0.177 0.000 2.146 165 F HA -0.253 4.274 4.527 0.000 0.000 0.298 165 F C 2.413 178.282 175.800 0.115 0.000 1.096 165 F CA 1.112 59.146 58.000 0.055 0.000 1.275 165 F CB -0.332 38.687 39.000 0.032 0.000 1.008 165 F HN 0.113 nan 8.300 nan 0.000 0.480 166 Y N 0.192 120.652 120.300 0.267 0.000 2.128 166 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 166 Y C 2.783 178.721 175.900 0.064 0.000 1.154 166 Y CA 1.920 60.122 58.100 0.171 0.000 1.149 166 Y CB -1.155 37.398 38.460 0.155 0.000 0.976 166 Y HN 0.133 nan 8.280 nan 0.000 0.505 167 S N 0.007 115.726 115.700 0.033 0.000 2.374 167 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 167 S C 2.243 176.756 174.600 -0.143 0.000 1.037 167 S CA 1.525 59.695 58.200 -0.051 0.000 1.024 167 S CB -0.905 62.355 63.200 0.100 0.000 0.861 167 S HN 0.668 nan 8.310 nan 0.000 0.456 168 A N 0.683 123.332 122.820 -0.285 0.000 1.930 168 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 168 A C 2.466 179.866 177.584 -0.306 0.000 1.175 168 A CA 2.276 54.065 52.037 -0.413 0.000 0.627 168 A CB -1.575 17.054 19.000 -0.618 0.000 0.815 168 A HN 0.806 nan 8.150 nan 0.000 0.443 169 T N -2.449 111.911 114.554 -0.323 0.000 2.867 169 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 169 T C 1.762 176.355 174.700 -0.177 0.000 1.057 169 T CA 1.384 63.370 62.100 -0.191 0.000 1.136 169 T CB -0.179 68.644 68.868 -0.075 0.000 0.874 169 T HN 0.310 nan 8.240 nan 0.000 0.466 170 K N 0.248 120.491 120.400 -0.262 0.000 2.103 170 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 170 K C 1.996 178.510 176.600 -0.143 0.000 1.052 170 K CA 0.880 57.025 56.287 -0.237 0.000 0.945 170 K CB -0.639 31.658 32.500 -0.338 0.000 0.722 170 K HN 0.449 nan 8.250 nan 0.000 0.443 171 Y N 1.543 121.684 120.300 -0.266 0.000 2.165 171 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 171 Y C 2.478 178.276 175.900 -0.170 0.000 1.155 171 Y CA 1.309 59.275 58.100 -0.223 0.000 1.164 171 Y CB -0.733 37.615 38.460 -0.186 0.000 0.978 171 Y HN 0.083 nan 8.280 nan 0.000 0.513 172 A N -0.606 122.227 122.820 0.021 0.000 1.908 172 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 172 A C 2.435 179.996 177.584 -0.038 0.000 1.181 172 A CA 2.125 54.156 52.037 -0.011 0.000 0.627 172 A CB -1.245 17.752 19.000 -0.005 0.000 0.818 172 A HN 0.259 nan 8.150 nan 0.000 0.445 173 V N -0.364 119.508 119.914 -0.070 0.000 2.427 173 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 173 V C 2.717 178.763 176.094 -0.080 0.000 1.051 173 V CA 2.383 64.639 62.300 -0.073 0.000 1.048 173 V CB -1.265 30.507 31.823 -0.085 0.000 0.666 173 V HN 0.621 nan 8.190 nan 0.000 0.456 174 T N 0.639 115.112 114.554 -0.135 0.000 2.665 174 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 174 T C 2.052 176.711 174.700 -0.068 0.000 1.035 174 T CA 1.916 63.936 62.100 -0.133 0.000 1.151 174 T CB -0.455 68.245 68.868 -0.281 0.000 0.862 174 T HN 0.591 nan 8.240 nan 0.000 0.438 175 A N 0.880 123.664 122.820 -0.061 0.000 1.930 175 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 175 A C 2.320 179.888 177.584 -0.027 0.000 1.175 175 A CA 1.087 53.104 52.037 -0.033 0.000 0.627 175 A CB -0.768 18.221 19.000 -0.018 0.000 0.815 175 A HN 0.480 nan 8.150 nan 0.000 0.443 176 L N -0.612 120.594 121.223 -0.028 0.000 2.083 176 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 176 L C 2.747 179.601 176.870 -0.026 0.000 1.083 176 L CA 1.716 56.541 54.840 -0.026 0.000 0.752 176 L CB -0.869 41.175 42.059 -0.025 0.000 0.899 176 L HN 0.350 nan 8.230 nan 0.000 0.433 177 T N -1.196 113.345 114.554 -0.023 0.000 2.746 177 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 177 T C 1.749 176.440 174.700 -0.014 0.000 1.039 177 T CA 1.510 63.603 62.100 -0.012 0.000 1.142 177 T CB -0.115 68.752 68.868 -0.001 0.000 0.866 177 T HN 0.245 nan 8.240 nan 0.000 0.444 178 E N 1.322 121.512 120.200 -0.016 0.000 2.047 178 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 178 E C 2.404 178.988 176.600 -0.027 0.000 0.987 178 E CA 1.547 57.937 56.400 -0.017 0.000 0.799 178 E CB -0.977 28.715 29.700 -0.015 0.000 0.752 178 E HN 0.418 nan 8.360 nan 0.000 0.449 179 G N 0.797 109.579 108.800 -0.030 0.000 2.422 179 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 179 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 179 G C 1.519 176.387 174.900 -0.054 0.000 1.146 179 G CA 0.971 46.048 45.100 -0.038 0.000 0.769 179 G HN 0.356 nan 8.290 nan 0.000 0.547 180 L N 0.566 121.758 121.223 -0.052 0.000 2.017 180 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 180 L C 2.840 179.666 176.870 -0.073 0.000 1.073 180 L CA 1.753 56.552 54.840 -0.068 0.000 0.745 180 L CB -0.603 41.428 42.059 -0.047 0.000 0.894 180 L HN 0.126 nan 8.230 nan 0.000 0.432 181 R N -0.805 119.665 120.500 -0.050 0.000 2.096 181 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 181 R C 2.294 178.558 176.300 -0.060 0.000 1.139 181 R CA 2.174 58.245 56.100 -0.049 0.000 0.952 181 R CB -0.471 29.810 30.300 -0.032 0.000 0.854 181 R HN 0.583 nan 8.270 nan 0.000 0.436 182 Q N 0.189 119.956 119.800 -0.055 0.000 2.096 182 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 182 Q C 1.970 177.924 176.000 -0.077 0.000 0.982 182 Q CA 1.661 57.430 55.803 -0.057 0.000 0.850 182 Q CB -0.027 28.683 28.738 -0.046 0.000 0.901 182 Q HN 0.467 nan 8.270 nan 0.000 0.422 183 E N 0.350 120.490 120.200 -0.100 0.000 2.106 183 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 183 E C 2.063 178.558 176.600 -0.174 0.000 0.984 183 E CA 0.681 56.997 56.400 -0.140 0.000 0.806 183 E CB -0.029 29.565 29.700 -0.177 0.000 0.750 183 E HN 0.349 nan 8.360 nan 0.000 0.458 184 L N 0.646 121.771 121.223 -0.163 0.000 2.093 184 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 184 L C 2.763 179.569 176.870 -0.106 0.000 1.085 184 L CA 0.937 55.692 54.840 -0.142 0.000 0.755 184 L CB -0.356 41.647 42.059 -0.093 0.000 0.904 184 L HN 0.063 nan 8.230 nan 0.000 0.435 185 R N 0.603 121.044 120.500 -0.097 0.000 2.075 185 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 185 R C 2.206 178.455 176.300 -0.085 0.000 1.126 185 R CA 1.659 57.703 56.100 -0.093 0.000 0.963 185 R CB -0.147 30.112 30.300 -0.069 0.000 0.858 185 R HN 0.353 nan 8.270 nan 0.000 0.435 186 E N -0.028 120.126 120.200 -0.078 0.000 2.118 186 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 186 E C 1.392 177.956 176.600 -0.059 0.000 0.992 186 E CA 1.217 57.578 56.400 -0.065 0.000 0.804 186 E CB -0.083 29.578 29.700 -0.066 0.000 0.741 186 E HN 0.498 nan 8.360 nan 0.000 0.458 187 A N 0.038 122.815 122.820 -0.071 0.000 2.235 187 A HA -0.049 4.271 4.320 -0.000 0.000 0.208 187 A C 0.750 178.322 177.584 -0.019 0.000 1.172 187 A CA 0.775 52.793 52.037 -0.031 0.000 0.786 187 A CB 0.004 18.990 19.000 -0.023 0.000 0.804 187 A HN 0.206 nan 8.150 nan 0.000 0.479 188 Q N -0.986 118.777 119.800 -0.063 0.000 2.481 188 Q HA -0.151 4.189 4.340 -0.000 0.000 0.283 188 Q C 0.342 176.260 176.000 -0.138 0.000 1.292 188 Q CA 1.202 56.948 55.803 -0.095 0.000 0.819 188 Q CB -3.085 25.625 28.738 -0.047 0.000 1.202 188 Q HN 1.561 nan 8.270 nan 0.000 0.446 189 T N -4.500 109.957 114.554 -0.162 0.000 2.940 189 T HA 0.692 5.042 4.350 -0.000 0.000 0.288 189 T C 0.151 174.642 174.700 -0.348 0.000 1.045 189 T CA -0.470 61.542 62.100 -0.146 0.000 1.018 189 T CB 1.620 70.511 68.868 0.037 0.000 1.151 189 T HN 0.454 nan 8.240 nan 0.000 0.529 190 H N -0.318 118.770 119.070 0.030 0.000 2.486 190 H HA 0.461 5.017 4.556 -0.000 0.000 0.284 190 H C -0.018 175.315 175.328 0.008 0.000 1.103 190 H CA -0.463 55.592 56.048 0.013 0.000 1.089 190 H CB -0.281 29.488 29.762 0.011 0.000 1.603 190 H HN 0.422 nan 8.280 nan 0.000 0.557 191 I N 1.964 122.583 120.570 0.083 0.000 2.648 191 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 191 I C 0.424 176.526 176.117 -0.024 0.000 1.153 191 I CA 0.373 61.715 61.300 0.070 0.000 1.426 191 I CB 0.497 38.574 38.000 0.128 0.000 1.381 191 I HN 0.204 nan 8.210 nan 0.000 0.571 192 R N 4.832 125.244 120.500 -0.147 0.000 2.598 192 R HA 0.819 5.159 4.340 -0.000 0.000 0.279 192 R C -0.764 175.381 176.300 -0.258 0.000 0.984 192 R CA -0.854 55.038 56.100 -0.348 0.000 0.999 192 R CB 1.746 31.543 30.300 -0.838 0.000 1.114 192 R HN 0.712 nan 8.270 nan 0.000 0.493 193 A N 1.333 124.078 122.820 -0.126 0.000 2.374 193 A HA 0.650 4.970 4.320 -0.000 0.000 0.305 193 A C -0.909 176.720 177.584 0.075 0.000 1.053 193 A CA -0.542 51.507 52.037 0.019 0.000 0.726 193 A CB 1.942 20.942 19.000 -0.000 0.000 1.229 193 A HN 0.583 nan 8.150 nan 0.000 0.431 194 T N 1.039 115.678 114.554 0.142 0.000 2.916 194 T HA 0.584 4.934 4.350 -0.000 0.000 0.305 194 T C -0.477 174.264 174.700 0.068 0.000 1.119 194 T CA -0.303 61.871 62.100 0.124 0.000 1.008 194 T CB 1.084 70.070 68.868 0.197 0.000 1.129 194 T HN 1.448 nan 8.240 nan 0.000 0.480 195 C N 1.745 121.077 119.300 0.053 0.000 2.529 195 C HA 0.912 5.372 4.460 -0.000 0.000 0.329 195 C C -0.509 174.508 174.990 0.046 0.000 1.194 195 C CA -1.049 57.994 59.018 0.042 0.000 1.779 195 C CB -0.448 27.316 27.740 0.039 0.000 2.322 195 C HN 0.900 nan 8.230 nan 0.000 0.500 196 I N 2.548 123.140 120.570 0.037 0.000 2.406 196 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 196 I C 0.031 176.181 176.117 0.055 0.000 0.999 196 I CA 0.049 61.372 61.300 0.039 0.000 1.124 196 I CB 2.057 40.069 38.000 0.020 0.000 1.289 196 I HN 0.795 nan 8.210 nan 0.000 0.441 197 S N 7.305 123.047 115.700 0.070 0.000 2.269 197 S HA 0.360 4.830 4.470 -0.000 0.000 0.194 197 S C -2.514 172.133 174.600 0.080 0.000 1.547 197 S CA -1.172 57.090 58.200 0.104 0.000 1.186 197 S CB 0.446 63.767 63.200 0.202 0.000 1.069 197 S HN 0.361 nan 8.310 nan 0.000 0.473 198 P HA 0.464 nan 4.420 nan 0.000 0.281 198 P C 0.032 177.378 177.300 0.077 0.000 1.249 198 P CA -0.251 62.884 63.100 0.059 0.000 0.810 198 P CB 0.989 32.717 31.700 0.047 0.000 1.008 199 G N 0.771 109.611 108.800 0.065 0.000 2.432 199 G HA2 0.493 4.453 3.960 -0.000 0.000 0.331 199 G HA3 0.493 4.453 3.960 -0.000 0.000 0.331 199 G C -0.105 174.830 174.900 0.058 0.000 1.170 199 G CA -1.047 44.097 45.100 0.072 0.000 0.943 199 G HN 0.559 nan 8.290 nan 0.000 0.483 200 V N -0.872 119.079 119.914 0.062 0.000 3.393 200 V HA -0.129 3.991 4.120 -0.000 0.000 0.277 200 V C -0.125 175.996 176.094 0.046 0.000 1.257 200 V CA -0.114 62.218 62.300 0.053 0.000 1.316 200 V CB -1.690 30.162 31.823 0.048 0.000 0.755 200 V HN 0.575 nan 8.190 nan 0.000 0.370 201 V N 4.791 124.733 119.914 0.047 0.000 2.472 201 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 201 V C 0.642 176.763 176.094 0.046 0.000 1.037 201 V CA -0.427 61.896 62.300 0.039 0.000 0.908 201 V CB 1.632 33.476 31.823 0.035 0.000 0.985 201 V HN 1.073 nan 8.190 nan 0.000 0.454 202 E N 2.725 122.952 120.200 0.046 0.000 2.558 202 E HA 0.052 4.402 4.350 -0.000 0.000 0.255 202 E C 0.270 176.915 176.600 0.075 0.000 0.968 202 E CA -0.148 56.293 56.400 0.069 0.000 0.939 202 E CB 0.573 30.317 29.700 0.073 0.000 0.921 202 E HN 0.894 nan 8.360 nan 0.000 0.477 203 T N 1.448 116.068 114.554 0.111 0.000 2.882 203 T HA 0.090 4.440 4.350 -0.000 0.000 0.287 203 T C 1.068 175.876 174.700 0.180 0.000 1.014 203 T CA -0.522 61.657 62.100 0.130 0.000 1.049 203 T CB 1.369 70.335 68.868 0.164 0.000 1.001 203 T HN 0.563 nan 8.240 nan 0.000 0.525 204 Q N -0.206 119.699 119.800 0.175 0.000 2.124 204 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 204 Q C 1.667 177.820 176.000 0.256 0.000 0.977 204 Q CA 1.085 57.021 55.803 0.220 0.000 0.850 204 Q CB -0.374 28.465 28.738 0.168 0.000 0.901 204 Q HN 0.775 nan 8.270 nan 0.000 0.429 205 F N 1.683 121.684 119.950 0.084 0.000 2.043 205 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 205 F C 2.253 178.085 175.800 0.052 0.000 1.121 205 F CA 1.734 59.763 58.000 0.048 0.000 1.199 205 F CB -0.627 38.387 39.000 0.023 0.000 0.968 205 F HN 0.024 nan 8.300 nan 0.000 0.478 206 A N -0.066 122.787 122.820 0.055 0.000 1.883 206 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 206 A C 2.191 179.778 177.584 0.005 0.000 1.186 206 A CA 1.673 53.692 52.037 -0.030 0.000 0.624 206 A CB -1.704 17.362 19.000 0.110 0.000 0.822 206 A HN 0.550 nan 8.150 nan 0.000 0.444 207 F N 0.965 120.906 119.950 -0.015 0.000 2.065 207 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 207 F C 2.124 177.943 175.800 0.030 0.000 1.112 207 F CA 2.377 60.398 58.000 0.036 0.000 1.212 207 F CB -0.361 38.666 39.000 0.046 0.000 0.975 207 F HN 0.168 nan 8.300 nan 0.000 0.476 208 K N 0.168 120.449 120.400 -0.198 0.000 2.097 208 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 208 K C 2.153 178.363 176.600 -0.650 0.000 1.049 208 K CA 1.565 57.599 56.287 -0.422 0.000 0.933 208 K CB -0.412 31.968 32.500 -0.200 0.000 0.717 208 K HN 0.350 nan 8.250 nan 0.000 0.442 209 L N 0.232 121.140 121.223 -0.525 0.000 2.131 209 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 209 L C 0.045 176.687 176.870 -0.380 0.000 1.092 209 L CA 0.533 55.081 54.840 -0.486 0.000 0.759 209 L CB -0.676 41.091 42.059 -0.488 0.000 0.903 209 L HN 0.388 nan 8.230 nan 0.000 0.435 225 K N -0.319 120.094 120.400 0.021 0.000 2.374 225 K HA 0.539 4.859 4.320 -0.000 0.000 0.196 225 K C 0.497 177.114 176.600 0.029 0.000 1.023 225 K CA 1.003 57.305 56.287 0.024 0.000 1.103 225 K CB -0.452 32.063 32.500 0.026 0.000 0.848 225 K HN 1.021 nan 8.250 nan 0.000 0.528 226 C N -1.928 117.389 119.300 0.029 0.000 3.086 226 C HA 0.805 5.265 4.460 -0.000 0.000 0.311 226 C C -0.321 174.684 174.990 0.025 0.000 1.260 226 C CA -1.637 57.400 59.018 0.032 0.000 1.426 226 C CB 0.295 28.059 27.740 0.041 0.000 1.826 226 C HN 0.335 nan 8.230 nan 0.000 0.474 227 L N 2.503 123.740 121.223 0.024 0.000 2.418 227 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 227 L C 0.342 177.220 176.870 0.012 0.000 1.143 227 L CA -0.110 54.740 54.840 0.016 0.000 0.809 227 L CB 0.639 42.708 42.059 0.017 0.000 1.124 227 L HN 0.670 nan 8.230 nan 0.000 0.456 228 K N 1.950 122.349 120.400 -0.001 0.000 2.166 228 K HA 0.341 4.661 4.320 -0.000 0.000 0.245 228 K C -1.798 174.784 176.600 -0.029 0.000 0.967 228 K CA -2.158 54.118 56.287 -0.018 0.000 0.863 228 K CB 1.236 33.719 32.500 -0.028 0.000 1.107 228 K HN 0.100 nan 8.250 nan 0.000 0.436 229 P HA -0.163 nan 4.420 nan 0.000 0.216 229 P C 0.481 177.753 177.300 -0.047 0.000 1.150 229 P CA 1.400 64.469 63.100 -0.051 0.000 0.843 229 P CB 0.408 32.059 31.700 -0.083 0.000 0.787 230 E N -0.590 119.578 120.200 -0.054 0.000 2.160 230 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 230 E C 1.643 178.224 176.600 -0.031 0.000 0.991 230 E CA 1.156 57.530 56.400 -0.044 0.000 0.810 230 E CB -0.901 28.773 29.700 -0.043 0.000 0.742 230 E HN 0.342 nan 8.360 nan 0.000 0.466 231 D N -0.360 120.025 120.400 -0.025 0.000 2.144 231 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 231 D C 1.922 178.214 176.300 -0.014 0.000 0.978 231 D CA 0.861 54.851 54.000 -0.017 0.000 0.833 231 D CB -0.164 40.629 40.800 -0.012 0.000 0.961 231 D HN 0.089 nan 8.370 nan 0.000 0.470 232 V N 1.501 121.407 119.914 -0.014 0.000 2.379 232 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 232 V C 2.581 178.663 176.094 -0.020 0.000 1.044 232 V CA 1.505 63.799 62.300 -0.010 0.000 1.036 232 V CB -0.786 31.034 31.823 -0.006 0.000 0.664 232 V HN 0.153 nan 8.190 nan 0.000 0.453 233 A N -0.215 122.587 122.820 -0.031 0.000 1.908 233 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 233 A C 2.190 179.753 177.584 -0.035 0.000 1.181 233 A CA 1.724 53.735 52.037 -0.043 0.000 0.627 233 A CB -0.433 18.538 19.000 -0.050 0.000 0.818 233 A HN 0.507 nan 8.150 nan 0.000 0.445 234 E N -0.142 120.046 120.200 -0.021 0.000 2.153 234 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 234 E C 2.267 178.885 176.600 0.030 0.000 0.988 234 E CA 1.164 57.562 56.400 -0.004 0.000 0.811 234 E CB -0.488 29.207 29.700 -0.008 0.000 0.746 234 E HN 0.613 nan 8.360 nan 0.000 0.466 235 A N 0.859 123.695 122.820 0.026 0.000 1.929 235 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 235 A C 2.594 180.213 177.584 0.059 0.000 1.176 235 A CA 1.006 53.086 52.037 0.072 0.000 0.628 235 A CB -0.507 18.520 19.000 0.045 0.000 0.816 235 A HN 0.121 nan 8.150 nan 0.000 0.444 236 V N 0.794 120.698 119.914 -0.018 0.000 2.287 236 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 236 V C 2.439 178.462 176.094 -0.117 0.000 1.053 236 V CA 1.833 64.076 62.300 -0.096 0.000 1.027 236 V CB -0.680 31.071 31.823 -0.120 0.000 0.646 236 V HN 0.515 nan 8.190 nan 0.000 0.447 237 I N -0.490 120.042 120.570 -0.064 0.000 2.226 237 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 237 I C 2.418 178.534 176.117 -0.002 0.000 1.100 237 I CA 1.973 63.242 61.300 -0.052 0.000 1.374 237 I CB -1.346 36.639 38.000 -0.025 0.000 1.057 237 I HN 0.458 nan 8.210 nan 0.000 0.413 238 Y N 2.005 122.276 120.300 -0.048 0.000 2.097 238 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 238 Y C 2.589 178.480 175.900 -0.016 0.000 1.152 238 Y CA 1.715 59.802 58.100 -0.022 0.000 1.136 238 Y CB -0.744 37.704 38.460 -0.020 0.000 0.975 238 Y HN -0.094 nan 8.280 nan 0.000 0.498 239 V N 0.830 120.574 119.914 -0.283 0.000 2.287 239 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 239 V C 2.569 178.510 176.094 -0.254 0.000 1.053 239 V CA 2.269 64.364 62.300 -0.343 0.000 1.027 239 V CB -0.847 30.855 31.823 -0.203 0.000 0.646 239 V HN 0.490 nan 8.190 nan 0.000 0.447 240 L N -0.392 120.676 121.223 -0.259 0.000 2.141 240 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 240 L C 2.464 179.418 176.870 0.140 0.000 1.094 240 L CA 1.321 56.049 54.840 -0.188 0.000 0.763 240 L CB -0.485 41.283 42.059 -0.486 0.000 0.908 240 L HN 0.284 nan 8.230 nan 0.000 0.437 241 S N -0.900 114.813 115.700 0.021 0.000 2.481 241 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 241 S C 1.030 175.645 174.600 0.024 0.000 0.996 241 S CA 0.698 58.950 58.200 0.086 0.000 0.942 241 S CB -0.478 62.752 63.200 0.050 0.000 0.768 241 S HN 0.603 nan 8.310 nan 0.000 0.520 242 T N 2.228 116.721 114.554 -0.102 0.000 2.934 242 T HA 0.209 4.559 4.350 -0.000 0.000 0.306 242 T C -2.727 171.947 174.700 -0.044 0.000 1.042 242 T CA -1.533 60.488 62.100 -0.133 0.000 1.145 242 T CB 0.006 68.727 68.868 -0.245 0.000 0.982 242 T HN -0.066 nan 8.240 nan 0.000 0.544 243 P HA 0.172 nan 4.420 nan 0.000 0.269 243 P C 0.871 178.109 177.300 -0.104 0.000 1.211 243 P CA -0.128 62.941 63.100 -0.053 0.000 0.781 243 P CB 0.148 31.856 31.700 0.014 0.000 0.877 244 A N 2.364 125.167 122.820 -0.028 0.000 2.024 244 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 244 A C 1.700 179.271 177.584 -0.021 0.000 1.164 244 A CA 1.636 53.661 52.037 -0.020 0.000 0.643 244 A CB -1.431 17.544 19.000 -0.042 0.000 0.806 244 A HN 0.791 nan 8.150 nan 0.000 0.451 245 H N -1.496 117.558 119.070 -0.028 0.000 2.547 245 H HA 0.305 4.861 4.556 -0.000 0.000 0.266 245 H C 0.142 175.474 175.328 0.006 0.000 0.988 245 H CA -0.029 56.009 56.048 -0.017 0.000 1.147 245 H CB -0.428 29.316 29.762 -0.029 0.000 1.365 245 H HN 0.418 nan 8.280 nan 0.000 0.589 246 I N 1.900 122.214 120.570 -0.426 0.000 2.377 246 I HA 0.166 4.336 4.170 -0.000 0.000 0.293 246 I C -0.109 175.934 176.117 -0.123 0.000 0.987 246 I CA -0.561 60.568 61.300 -0.285 0.000 1.185 246 I CB 2.067 39.868 38.000 -0.331 0.000 1.341 246 I HN 0.053 nan 8.210 nan 0.000 0.455 247 Q N 6.787 126.549 119.800 -0.064 0.000 2.401 247 Q HA 0.366 4.706 4.340 -0.000 0.000 0.260 247 Q C -0.998 174.998 176.000 -0.006 0.000 1.034 247 Q CA -0.793 54.986 55.803 -0.041 0.000 0.737 247 Q CB 0.986 29.701 28.738 -0.038 0.000 1.227 247 Q HN 0.491 nan 8.270 nan 0.000 0.488 248 I N 3.591 124.171 120.570 0.017 0.000 2.587 248 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 248 I C 1.308 177.458 176.117 0.055 0.000 1.134 248 I CA 0.696 62.023 61.300 0.044 0.000 1.410 248 I CB 0.540 38.570 38.000 0.051 0.000 1.392 248 I HN 0.883 nan 8.210 nan 0.000 0.545 249 G N 5.021 113.845 108.800 0.041 0.000 2.441 249 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 249 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 249 G C 0.176 175.099 174.900 0.040 0.000 1.164 249 G CA 0.394 45.514 45.100 0.034 0.000 0.811 249 G HN 0.592 nan 8.290 nan 0.000 0.535 250 D N -1.101 119.320 120.400 0.034 0.000 2.837 250 D HA 0.414 5.054 4.640 -0.000 0.000 0.220 250 D C -1.365 174.948 176.300 0.022 0.000 1.236 250 D CA -0.561 53.454 54.000 0.026 0.000 0.838 250 D CB 1.754 42.549 40.800 -0.008 0.000 1.647 250 D HN -0.016 nan 8.370 nan 0.000 0.486 251 I N 2.764 123.351 120.570 0.028 0.000 2.410 251 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 251 I C -0.215 175.898 176.117 -0.007 0.000 1.009 251 I CA -0.612 60.699 61.300 0.019 0.000 1.111 251 I CB 1.776 39.809 38.000 0.055 0.000 1.262 251 I HN 0.115 nan 8.210 nan 0.000 0.443 252 Q N 7.880 127.652 119.800 -0.046 0.000 2.278 252 Q HA 0.683 5.023 4.340 -0.000 0.000 0.257 252 Q C -0.696 175.287 176.000 -0.029 0.000 0.928 252 Q CA -0.449 55.320 55.803 -0.058 0.000 0.932 252 Q CB 2.170 30.824 28.738 -0.140 0.000 1.221 252 Q HN 0.585 nan 8.270 nan 0.000 0.434 253 M N 0.687 120.284 119.600 -0.005 0.000 2.433 253 M HA 0.685 5.165 4.480 -0.000 0.000 0.290 253 M C -1.302 175.005 176.300 0.011 0.000 1.173 253 M CA -0.888 54.411 55.300 -0.003 0.000 0.905 253 M CB 2.597 35.196 32.600 -0.003 0.000 1.692 253 M HN 0.396 nan 8.290 nan 0.000 0.462 254 R N 0.743 121.248 120.500 0.008 0.000 2.799 254 R HA 0.746 5.086 4.340 -0.000 0.000 0.270 254 R C -2.939 173.368 176.300 0.012 0.000 1.010 254 R CA -1.738 54.373 56.100 0.018 0.000 0.916 254 R CB 2.103 32.414 30.300 0.019 0.000 1.228 254 R HN 0.426 nan 8.270 nan 0.000 0.469 255 P HA 0.079 nan 4.420 nan 0.000 0.271 255 P C 0.156 177.462 177.300 0.010 0.000 1.216 255 P CA -0.069 63.039 63.100 0.013 0.000 0.776 255 P CB 0.662 32.374 31.700 0.019 0.000 0.881 256 T N 1.586 116.143 114.554 0.006 0.000 2.759 256 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 256 T C 1.755 176.459 174.700 0.007 0.000 1.042 256 T CA 1.983 64.085 62.100 0.003 0.000 1.140 256 T CB -0.730 68.138 68.868 0.000 0.000 0.864 256 T HN 0.660 nan 8.240 nan 0.000 0.455 257 G N 1.582 110.388 108.800 0.010 0.000 3.181 257 G HA2 0.226 4.186 3.960 -0.000 0.000 0.219 257 G HA3 0.226 4.186 3.960 -0.000 0.000 0.219 257 G C 0.662 175.571 174.900 0.015 0.000 1.182 257 G CA 0.166 45.273 45.100 0.012 0.000 0.791 257 G HN 0.603 nan 8.290 nan 0.000 0.537 258 S N 0.000 115.710 115.700 0.017 0.000 2.498 258 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 258 S CA 0.000 58.213 58.200 0.022 0.000 1.107 258 S CB 0.000 63.215 63.200 0.026 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517