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 1ezi_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKQNIAVILA RQNSKGLPLK NLRKXNGISL LGHTINAAIS SKCFDRIIVS DATA SEQUENCE TDGGLIAEEA KNFGVEVVLR PAXXXXXXAS SISGVIHALE TIGSNSGTVT DATA SEQUENCE LLQPTSPLRT GAHIREAFSL FDEKIKGSVV SACPXEHHPL KTLLQINXXE DATA SEQUENCE YAPXRHLSDL EQPRQQLPQA FRPNGAIYIN DTASLIANNC FFIAPTKLYI DATA SEQUENCE XSHQDSIDID TELDLQQAEN ILN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.609 176.600 0.015 0.000 1.382 2 E CA 0.000 56.407 56.400 0.011 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 K N 2.479 122.891 120.400 0.021 0.000 2.414 3 K HA 0.348 4.662 4.320 -0.011 0.000 0.272 3 K C -0.403 176.213 176.600 0.026 0.000 0.993 3 K CA 0.011 56.315 56.287 0.028 0.000 0.964 3 K CB 0.761 33.285 32.500 0.039 0.000 0.925 3 K HN 0.447 nan 8.250 nan 0.000 0.487 4 Q N 1.367 121.185 119.800 0.031 0.000 2.345 4 Q HA 0.287 4.620 4.340 -0.011 0.000 0.275 4 Q C -1.330 174.703 176.000 0.055 0.000 1.063 4 Q CA -1.058 54.766 55.803 0.034 0.000 0.819 4 Q CB 2.225 30.980 28.738 0.028 0.000 1.356 4 Q HN 0.586 nan 8.270 nan 0.000 0.418 5 N N 2.504 121.248 118.700 0.073 0.000 2.485 5 N HA 0.331 5.065 4.740 -0.011 0.000 0.243 5 N C -0.938 174.708 175.510 0.228 0.000 0.987 5 N CA -0.114 53.023 53.050 0.145 0.000 0.940 5 N CB 0.993 39.517 38.487 0.063 0.000 1.122 5 N HN 0.433 nan 8.380 nan 0.000 0.509 6 I N 1.405 122.084 120.570 0.181 0.000 2.377 6 I HA 0.396 4.559 4.170 -0.011 0.000 0.293 6 I C 0.498 176.561 176.117 -0.091 0.000 0.987 6 I CA -1.122 60.215 61.300 0.063 0.000 1.185 6 I CB 1.092 39.097 38.000 0.008 0.000 1.341 6 I HN 0.279 nan 8.210 nan 0.000 0.455 7 A N 6.643 129.213 122.820 -0.418 0.000 2.304 7 A HA 0.709 5.023 4.320 -0.011 0.000 0.323 7 A C -0.593 176.790 177.584 -0.336 0.000 1.195 7 A CA -0.478 51.101 52.037 -0.764 0.000 0.826 7 A CB 1.059 19.155 19.000 -1.507 0.000 1.184 7 A HN 0.451 nan 8.150 nan 0.000 0.496 8 V N 4.413 124.200 119.914 -0.211 0.000 2.407 8 V HA 0.337 4.451 4.120 -0.011 0.000 0.291 8 V C -0.462 175.576 176.094 -0.093 0.000 1.018 8 V CA -0.101 62.133 62.300 -0.110 0.000 0.842 8 V CB 1.247 33.048 31.823 -0.036 0.000 0.996 8 V HN 0.752 nan 8.190 nan 0.000 0.426 9 I N 6.176 126.693 120.570 -0.087 0.000 2.330 9 I HA 0.371 4.535 4.170 -0.011 0.000 0.286 9 I C -0.352 175.740 176.117 -0.042 0.000 1.025 9 I CA -0.303 60.955 61.300 -0.069 0.000 1.197 9 I CB 1.174 39.124 38.000 -0.083 0.000 1.358 9 I HN 0.349 nan 8.210 nan 0.000 0.467 10 L N 6.665 127.870 121.223 -0.030 0.000 2.278 10 L HA 0.602 4.936 4.340 -0.011 0.000 0.287 10 L C 0.318 177.177 176.870 -0.018 0.000 1.072 10 L CA -0.257 54.574 54.840 -0.014 0.000 0.819 10 L CB 0.912 42.965 42.059 -0.010 0.000 1.176 10 L HN 0.694 nan 8.230 nan 0.000 0.435 11 A N 5.025 127.837 122.820 -0.014 0.000 2.651 11 A HA 0.471 4.784 4.320 -0.011 0.000 0.290 11 A C -0.218 177.361 177.584 -0.008 0.000 1.185 11 A CA -0.821 51.207 52.037 -0.015 0.000 0.746 11 A CB 0.601 19.585 19.000 -0.027 0.000 1.213 11 A HN 0.816 nan 8.150 nan 0.000 0.429 12 R N 1.677 122.174 120.500 -0.005 0.000 2.582 12 R HA 0.326 4.660 4.340 -0.011 0.000 0.271 12 R C 0.559 176.859 176.300 -0.001 0.000 1.078 12 R CA -0.276 55.823 56.100 -0.002 0.000 1.127 12 R CB 0.845 31.144 30.300 -0.002 0.000 1.038 12 R HN 0.721 nan 8.270 nan 0.000 0.500 13 Q N 1.805 121.606 119.800 0.001 0.000 2.061 13 Q HA -0.120 4.214 4.340 -0.011 0.000 0.195 13 Q C -0.014 175.988 176.000 0.003 0.000 0.967 13 Q CA 1.323 57.127 55.803 0.002 0.000 0.829 13 Q CB 0.113 28.854 28.738 0.005 0.000 0.900 13 Q HN 0.874 nan 8.270 nan 0.000 0.450 14 N N 1.127 119.828 118.700 0.002 0.000 2.895 14 N HA 0.073 4.807 4.740 -0.011 0.000 0.277 14 N C -1.064 174.447 175.510 0.002 0.000 1.185 14 N CA -0.101 52.951 53.050 0.003 0.000 1.106 14 N CB 0.757 39.245 38.487 0.002 0.000 1.422 14 N HN 0.059 nan 8.380 nan 0.000 0.521 15 S N 0.111 115.812 115.700 0.003 0.000 2.515 15 S HA 0.183 4.647 4.470 -0.011 0.000 0.285 15 S C 0.645 175.246 174.600 0.003 0.000 1.265 15 S CA -0.917 57.285 58.200 0.002 0.000 1.079 15 S CB 0.509 63.711 63.200 0.003 0.000 0.877 15 S HN 0.720 nan 8.310 nan 0.000 0.493 16 K N 2.412 122.813 120.400 0.002 0.000 2.416 16 K HA 0.555 4.869 4.320 -0.011 0.000 0.283 16 K C 1.332 177.934 176.600 0.003 0.000 1.037 16 K CA -0.095 56.194 56.287 0.002 0.000 0.995 16 K CB -0.788 31.713 32.500 0.002 0.000 0.938 16 K HN 2.000 nan 8.250 nan 0.000 0.475 17 G N 0.487 109.290 108.800 0.004 0.000 3.050 17 G HA2 -0.109 3.844 3.960 -0.011 0.000 0.234 17 G HA3 -0.109 3.844 3.960 -0.011 0.000 0.234 17 G C -0.303 174.600 174.900 0.005 0.000 1.521 17 G CA -0.034 45.069 45.100 0.004 0.000 1.090 17 G HN 1.553 nan 8.290 nan 0.000 0.556 18 L N 5.428 126.654 121.223 0.006 0.000 2.565 18 L HA 0.437 4.770 4.340 -0.011 0.000 0.275 18 L C -1.272 175.603 176.870 0.007 0.000 1.137 18 L CA -1.505 53.339 54.840 0.007 0.000 0.915 18 L CB -0.092 41.972 42.059 0.008 0.000 1.232 18 L HN 0.439 nan 8.230 nan 0.000 0.473 19 P HA -0.029 nan 4.420 nan 0.000 0.264 19 P C 0.499 177.805 177.300 0.008 0.000 1.183 19 P CA 0.532 63.636 63.100 0.007 0.000 0.763 19 P CB 0.473 32.178 31.700 0.007 0.000 0.807 20 L N 1.938 123.165 121.223 0.008 0.000 3.833 20 L HA -0.266 4.068 4.340 -0.011 0.000 0.447 20 L C 1.837 178.714 176.870 0.011 0.000 1.213 20 L CA 2.151 56.997 54.840 0.009 0.000 0.801 20 L CB -3.415 38.650 42.059 0.010 0.000 1.676 20 L HN 0.688 nan 8.230 nan 0.000 0.883 21 K N -0.277 120.129 120.400 0.010 0.000 2.026 21 K HA -0.187 4.126 4.320 -0.011 0.000 0.208 21 K C 2.003 178.611 176.600 0.014 0.000 1.048 21 K CA 1.718 58.013 56.287 0.012 0.000 0.929 21 K CB -0.002 32.504 32.500 0.010 0.000 0.713 21 K HN 0.860 nan 8.250 nan 0.000 0.439 22 N N 0.873 119.578 118.700 0.007 0.000 2.205 22 N HA -0.160 4.573 4.740 -0.011 0.000 0.186 22 N C 1.705 177.216 175.510 0.002 0.000 1.015 22 N CA 1.158 54.209 53.050 0.001 0.000 0.862 22 N CB -0.085 38.396 38.487 -0.009 0.000 0.986 22 N HN 0.272 nan 8.380 nan 0.000 0.429 23 L N 0.330 121.557 121.223 0.008 0.000 2.558 23 L HA 0.085 4.418 4.340 -0.011 0.000 0.225 23 L C 0.773 177.657 176.870 0.024 0.000 1.128 23 L CA -0.244 54.604 54.840 0.013 0.000 0.868 23 L CB -0.001 42.067 42.059 0.015 0.000 1.006 23 L HN -0.078 nan 8.230 nan 0.000 0.454 24 R N 2.097 122.613 120.500 0.026 0.000 2.484 24 R HA 0.047 4.381 4.340 -0.011 0.000 0.293 24 R C 0.117 176.448 176.300 0.052 0.000 1.023 24 R CA 0.587 56.707 56.100 0.034 0.000 1.037 24 R CB 0.169 30.488 30.300 0.030 0.000 0.951 24 R HN 0.036 nan 8.270 nan 0.000 0.418 28 G N 0.750 109.603 108.800 0.087 0.000 2.336 28 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.233 28 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.233 28 G C 0.055 174.978 174.900 0.038 0.000 1.053 28 G CA 0.197 45.331 45.100 0.057 0.000 0.625 28 G HN 0.302 nan 8.290 nan 0.000 0.511 29 I N 2.325 122.901 120.570 0.010 0.000 2.460 29 I HA 0.497 4.661 4.170 -0.011 0.000 0.298 29 I C 1.175 177.214 176.117 -0.131 0.000 0.989 29 I CA -0.353 60.871 61.300 -0.127 0.000 1.173 29 I CB 1.905 39.659 38.000 -0.410 0.000 1.338 29 I HN 0.395 nan 8.210 nan 0.000 0.456 30 S N 5.447 121.104 115.700 -0.072 0.000 2.576 30 S HA 0.179 4.642 4.470 -0.011 0.000 0.272 30 S C 1.105 175.703 174.600 -0.003 0.000 1.352 30 S CA -0.488 57.700 58.200 -0.020 0.000 1.021 30 S CB 0.789 63.974 63.200 -0.025 0.000 0.887 30 S HN 0.624 nan 8.310 nan 0.000 0.542 31 L N 0.829 122.110 121.223 0.097 0.000 2.042 31 L HA -0.105 4.229 4.340 -0.011 0.000 0.210 31 L C 2.550 179.444 176.870 0.040 0.000 1.076 31 L CA 1.208 56.144 54.840 0.160 0.000 0.749 31 L CB -0.663 41.443 42.059 0.079 0.000 0.893 31 L HN 0.735 nan 8.230 nan 0.000 0.432 32 L N 0.294 121.481 121.223 -0.061 0.000 2.042 32 L HA -0.128 4.206 4.340 -0.011 0.000 0.210 32 L C 2.351 179.029 176.870 -0.320 0.000 1.076 32 L CA 2.233 56.983 54.840 -0.150 0.000 0.749 32 L CB -1.198 40.768 42.059 -0.154 0.000 0.893 32 L HN 0.161 nan 8.230 nan 0.000 0.432 33 G N -1.686 106.824 108.800 -0.483 0.000 2.440 33 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.218 33 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.218 33 G C 1.503 176.134 174.900 -0.447 0.000 1.154 33 G CA 0.947 45.498 45.100 -0.915 0.000 0.767 33 G HN 0.567 nan 8.290 nan 0.000 0.552 34 H N 0.286 119.270 119.070 -0.143 0.000 2.319 34 H HA -0.059 4.490 4.556 -0.012 0.000 0.299 34 H C 2.890 178.192 175.328 -0.044 0.000 1.092 34 H CA 1.786 57.810 56.048 -0.040 0.000 1.302 34 H CB -0.567 29.190 29.762 -0.008 0.000 1.373 34 H HN 0.268 nan 8.280 nan 0.000 0.497 35 T N 1.306 115.890 114.554 0.050 0.000 2.857 35 T HA -0.020 4.324 4.350 -0.011 0.000 0.266 35 T C 2.360 177.044 174.700 -0.027 0.000 1.048 35 T CA 0.548 62.659 62.100 0.018 0.000 1.139 35 T CB -0.119 68.745 68.868 -0.006 0.000 0.874 35 T HN 0.211 nan 8.240 nan 0.000 0.455 36 I N 1.519 122.008 120.570 -0.136 0.000 2.226 36 I HA -0.192 3.971 4.170 -0.011 0.000 0.245 36 I C 2.258 178.376 176.117 0.001 0.000 1.100 36 I CA 1.309 62.533 61.300 -0.127 0.000 1.374 36 I CB -0.482 37.329 38.000 -0.315 0.000 1.057 36 I HN 0.345 nan 8.210 nan 0.000 0.413 37 N N 0.708 119.419 118.700 0.018 0.000 2.149 37 N HA -0.168 4.566 4.740 -0.011 0.000 0.188 37 N C 1.959 177.535 175.510 0.110 0.000 1.019 37 N CA 1.160 54.282 53.050 0.120 0.000 0.857 37 N CB -0.124 38.448 38.487 0.142 0.000 0.997 37 N HN 0.335 nan 8.380 nan 0.000 0.426 38 A N 1.101 123.984 122.820 0.105 0.000 1.898 38 A HA 0.003 4.316 4.320 -0.011 0.000 0.216 38 A C 2.313 179.994 177.584 0.162 0.000 1.181 38 A CA 1.614 53.724 52.037 0.121 0.000 0.620 38 A CB -0.770 18.307 19.000 0.128 0.000 0.819 38 A HN 0.347 nan 8.150 nan 0.000 0.442 39 A N -0.049 122.876 122.820 0.175 0.000 1.877 39 A HA -0.058 4.255 4.320 -0.011 0.000 0.216 39 A C 2.139 179.894 177.584 0.287 0.000 1.186 39 A CA 1.492 53.710 52.037 0.302 0.000 0.620 39 A CB -0.587 18.469 19.000 0.094 0.000 0.822 39 A HN 0.486 nan 8.150 nan 0.000 0.443 40 I N 0.596 121.267 120.570 0.169 0.000 2.113 40 I HA -0.281 3.883 4.170 -0.011 0.000 0.238 40 I C 2.994 179.163 176.117 0.088 0.000 1.070 40 I CA 1.771 63.151 61.300 0.133 0.000 1.332 40 I CB -0.415 37.657 38.000 0.121 0.000 1.044 40 I HN 0.517 nan 8.210 nan 0.000 0.402 41 S N 0.803 116.548 115.700 0.075 0.000 2.387 41 S HA -0.249 4.215 4.470 -0.011 0.000 0.230 41 S C 2.146 176.743 174.600 -0.006 0.000 1.035 41 S CA 1.560 59.780 58.200 0.033 0.000 1.014 41 S CB -1.133 62.089 63.200 0.037 0.000 0.836 41 S HN 0.597 nan 8.310 nan 0.000 0.466 42 S N 1.976 117.678 115.700 0.004 0.000 2.407 42 S HA -0.200 4.264 4.470 -0.011 0.000 0.235 42 S C 1.089 175.564 174.600 -0.209 0.000 1.036 42 S CA 1.465 59.607 58.200 -0.097 0.000 1.013 42 S CB -0.776 62.358 63.200 -0.109 0.000 0.820 42 S HN 0.455 nan 8.310 nan 0.000 0.476 43 K N -1.103 119.194 120.400 -0.171 0.000 3.274 43 K HA -0.179 4.135 4.320 -0.011 0.000 0.300 43 K C 0.799 177.180 176.600 -0.366 0.000 1.230 43 K CA 0.961 57.132 56.287 -0.194 0.000 0.884 43 K CB -2.836 29.579 32.500 -0.143 0.000 1.242 43 K HN 0.662 nan 8.250 nan 0.000 0.467 44 C N -0.286 118.608 119.300 -0.677 0.000 2.673 44 C HA 0.224 4.678 4.460 -0.011 0.000 0.264 44 C C 0.944 175.283 174.990 -1.085 0.000 1.304 44 C CA -0.321 58.038 59.018 -1.098 0.000 1.727 44 C CB -0.557 26.139 27.740 -1.740 0.000 1.932 44 C HN 0.267 nan 8.230 nan 0.000 0.563 45 F N 0.967 120.790 119.950 -0.213 0.000 2.492 45 F HA 0.346 4.861 4.527 -0.019 0.000 0.327 45 F C 1.000 176.747 175.800 -0.089 0.000 1.079 45 F CA -0.700 57.219 58.000 -0.134 0.000 0.967 45 F CB 0.756 39.718 39.000 -0.064 0.000 1.169 45 F HN -0.063 nan 8.300 nan 0.000 0.472 46 D N 0.575 121.049 120.400 0.125 0.000 2.216 46 D HA 0.040 4.673 4.640 -0.011 0.000 0.208 46 D C 0.519 176.862 176.300 0.072 0.000 0.960 46 D CA 1.098 55.133 54.000 0.059 0.000 0.861 46 D CB 0.351 41.173 40.800 0.036 0.000 0.985 46 D HN 0.326 nan 8.370 nan 0.000 0.493 47 R N 0.387 120.942 120.500 0.092 0.000 2.686 47 R HA 0.594 4.928 4.340 -0.011 0.000 0.283 47 R C -0.613 175.693 176.300 0.010 0.000 0.978 47 R CA -0.550 55.576 56.100 0.043 0.000 0.897 47 R CB 2.313 32.622 30.300 0.015 0.000 1.192 47 R HN -0.074 nan 8.270 nan 0.000 0.457 48 I N 3.424 123.983 120.570 -0.018 0.000 2.447 48 I HA 0.378 4.542 4.170 -0.011 0.000 0.287 48 I C -0.801 175.277 176.117 -0.066 0.000 1.023 48 I CA -0.950 60.296 61.300 -0.090 0.000 1.083 48 I CB 1.814 39.785 38.000 -0.047 0.000 1.245 48 I HN 0.331 nan 8.210 nan 0.000 0.434 49 I N 6.935 127.450 120.570 -0.092 0.000 2.465 49 I HA 0.364 4.528 4.170 -0.011 0.000 0.291 49 I C -0.255 175.825 176.117 -0.062 0.000 1.014 49 I CA -0.654 60.609 61.300 -0.061 0.000 1.093 49 I CB 2.067 40.032 38.000 -0.058 0.000 1.267 49 I HN 0.120 nan 8.210 nan 0.000 0.431 50 V N 4.958 124.847 119.914 -0.041 0.000 2.394 50 V HA 0.475 4.589 4.120 -0.011 0.000 0.282 50 V C 0.102 176.187 176.094 -0.016 0.000 1.031 50 V CA -0.460 61.818 62.300 -0.037 0.000 0.881 50 V CB 1.658 33.459 31.823 -0.036 0.000 0.982 50 V HN 0.765 nan 8.190 nan 0.000 0.451 51 S N 4.111 119.808 115.700 -0.006 0.000 2.442 51 S HA 0.749 5.212 4.470 -0.011 0.000 0.297 51 S C -0.360 174.253 174.600 0.021 0.000 1.131 51 S CA -0.136 58.078 58.200 0.023 0.000 1.092 51 S CB 1.208 64.436 63.200 0.046 0.000 0.998 51 S HN 0.973 nan 8.310 nan 0.000 0.478 52 T N 1.814 116.386 114.554 0.030 0.000 2.739 52 T HA 0.440 4.783 4.350 -0.011 0.000 0.303 52 T C -1.543 173.171 174.700 0.022 0.000 1.389 52 T CA -0.462 61.649 62.100 0.019 0.000 1.001 52 T CB 1.249 70.122 68.868 0.009 0.000 1.436 52 T HN 0.683 nan 8.240 nan 0.000 0.500 53 D N -0.705 119.702 120.400 0.013 0.000 2.540 53 D HA 0.318 4.951 4.640 -0.011 0.000 0.229 53 D C 0.505 176.811 176.300 0.008 0.000 1.250 53 D CA -0.180 53.826 54.000 0.010 0.000 0.817 53 D CB 0.257 41.058 40.800 0.002 0.000 1.060 53 D HN 0.669 nan 8.370 nan 0.000 0.508 54 G N -0.499 108.307 108.800 0.009 0.000 2.530 54 G HA2 0.490 4.444 3.960 -0.011 0.000 0.316 54 G HA3 0.490 4.444 3.960 -0.011 0.000 0.316 54 G C 0.944 175.851 174.900 0.012 0.000 1.298 54 G CA -0.563 44.543 45.100 0.009 0.000 0.948 54 G HN 0.048 nan 8.290 nan 0.000 0.486 55 G N 1.338 110.146 108.800 0.012 0.000 2.432 55 G HA2 -0.161 3.793 3.960 -0.011 0.000 0.219 55 G HA3 -0.161 3.793 3.960 -0.011 0.000 0.219 55 G C 1.556 176.466 174.900 0.017 0.000 1.135 55 G CA 0.495 45.603 45.100 0.014 0.000 0.767 55 G HN 0.510 nan 8.290 nan 0.000 0.550 56 L N -0.072 121.160 121.223 0.016 0.000 2.109 56 L HA 0.081 4.415 4.340 -0.011 0.000 0.207 56 L C 2.826 179.709 176.870 0.022 0.000 1.086 56 L CA 0.555 55.406 54.840 0.020 0.000 0.760 56 L CB -0.262 41.807 42.059 0.017 0.000 0.910 56 L HN 0.218 nan 8.230 nan 0.000 0.437 57 I N -0.146 120.433 120.570 0.015 0.000 2.252 57 I HA -0.258 3.906 4.170 -0.011 0.000 0.245 57 I C 2.809 178.935 176.117 0.015 0.000 1.102 57 I CA 1.090 62.395 61.300 0.009 0.000 1.385 57 I CB -0.386 37.614 38.000 0.001 0.000 1.064 57 I HN 0.189 nan 8.210 nan 0.000 0.414 58 A N 0.564 123.394 122.820 0.017 0.000 1.908 58 A HA -0.258 4.056 4.320 -0.011 0.000 0.218 58 A C 2.192 179.797 177.584 0.034 0.000 1.181 58 A CA 1.843 53.893 52.037 0.022 0.000 0.627 58 A CB -0.646 18.366 19.000 0.020 0.000 0.818 58 A HN 0.442 nan 8.150 nan 0.000 0.445 59 E N -0.978 119.244 120.200 0.036 0.000 2.038 59 E HA -0.251 4.093 4.350 -0.011 0.000 0.195 59 E C 2.114 178.759 176.600 0.075 0.000 1.000 59 E CA 1.410 57.836 56.400 0.045 0.000 0.803 59 E CB -0.143 29.579 29.700 0.036 0.000 0.750 59 E HN 0.704 nan 8.360 nan 0.000 0.448 60 E N 0.998 121.250 120.200 0.085 0.000 2.058 60 E HA -0.214 4.130 4.350 -0.011 0.000 0.194 60 E C 1.842 178.576 176.600 0.223 0.000 0.997 60 E CA 1.600 58.093 56.400 0.155 0.000 0.801 60 E CB -0.299 29.456 29.700 0.092 0.000 0.746 60 E HN 0.241 nan 8.360 nan 0.000 0.450 61 A N 0.856 123.737 122.820 0.102 0.000 1.883 61 A HA -0.270 4.044 4.320 -0.011 0.000 0.217 61 A C 2.110 179.781 177.584 0.144 0.000 1.186 61 A CA 2.198 54.285 52.037 0.084 0.000 0.624 61 A CB -0.590 18.423 19.000 0.022 0.000 0.822 61 A HN 0.282 nan 8.150 nan 0.000 0.444 62 K N -0.458 120.003 120.400 0.102 0.000 2.147 62 K HA -0.110 4.204 4.320 -0.011 0.000 0.205 62 K C 1.513 178.165 176.600 0.086 0.000 1.049 62 K CA 1.210 57.544 56.287 0.078 0.000 0.936 62 K CB -0.237 32.291 32.500 0.047 0.000 0.722 62 K HN 0.364 nan 8.250 nan 0.000 0.446 63 N N 0.284 119.052 118.700 0.114 0.000 2.381 63 N HA -0.089 4.645 4.740 -0.011 0.000 0.182 63 N C 0.898 176.373 175.510 -0.058 0.000 1.025 63 N CA 1.002 54.068 53.050 0.028 0.000 0.888 63 N CB -0.027 38.470 38.487 0.017 0.000 0.965 63 N HN 0.108 nan 8.380 nan 0.000 0.438 64 F N -0.231 119.712 119.950 -0.012 0.000 2.732 64 F HA 0.290 4.811 4.527 -0.009 0.000 0.303 64 F C 1.581 177.377 175.800 -0.006 0.000 1.110 64 F CA -0.045 57.949 58.000 -0.011 0.000 1.355 64 F CB -0.094 38.898 39.000 -0.012 0.000 1.081 64 F HN -0.013 nan 8.300 nan 0.000 0.565 65 G N 1.257 110.125 108.800 0.114 0.000 2.198 65 G HA2 -0.175 3.779 3.960 -0.011 0.000 0.257 65 G HA3 -0.175 3.779 3.960 -0.011 0.000 0.257 65 G C -0.003 174.940 174.900 0.073 0.000 1.042 65 G CA 0.266 45.407 45.100 0.068 0.000 0.791 65 G HN 0.511 nan 8.290 nan 0.000 0.502 66 V N -4.112 115.852 119.914 0.084 0.000 3.103 66 V HA 0.902 5.016 4.120 -0.011 0.000 0.318 66 V C 0.385 176.497 176.094 0.030 0.000 1.114 66 V CA -1.406 60.925 62.300 0.051 0.000 1.020 66 V CB 1.728 33.577 31.823 0.042 0.000 1.085 66 V HN 0.297 nan 8.190 nan 0.000 0.446 67 E N 0.288 120.495 120.200 0.011 0.000 2.374 67 E HA 0.603 4.946 4.350 -0.011 0.000 0.260 67 E C -1.133 175.466 176.600 -0.003 0.000 1.101 67 E CA -0.478 55.922 56.400 0.002 0.000 0.907 67 E CB 1.724 31.419 29.700 -0.010 0.000 1.014 67 E HN 0.573 nan 8.360 nan 0.000 0.427 68 V N 1.847 121.759 119.914 -0.002 0.000 2.760 68 V HA 0.327 4.441 4.120 -0.011 0.000 0.309 68 V C -0.782 175.310 176.094 -0.003 0.000 1.077 68 V CA -0.820 61.480 62.300 0.000 0.000 0.910 68 V CB 2.099 33.928 31.823 0.010 0.000 1.008 68 V HN 0.354 nan 8.190 nan 0.000 0.424 69 V N 5.444 125.359 119.914 0.001 0.000 2.531 69 V HA 0.491 4.604 4.120 -0.011 0.000 0.301 69 V C -0.391 175.736 176.094 0.055 0.000 1.034 69 V CA -0.539 61.765 62.300 0.006 0.000 0.865 69 V CB 1.886 33.689 31.823 -0.034 0.000 0.995 69 V HN 0.653 nan 8.190 nan 0.000 0.424 70 L N 5.336 126.603 121.223 0.074 0.000 2.276 70 L HA 0.574 4.907 4.340 -0.011 0.000 0.286 70 L C 0.435 177.389 176.870 0.140 0.000 1.061 70 L CA -0.121 54.767 54.840 0.080 0.000 0.807 70 L CB 0.921 43.012 42.059 0.053 0.000 1.177 70 L HN 0.591 nan 8.230 nan 0.000 0.429 71 R N 3.862 124.416 120.500 0.089 0.000 2.643 71 R HA 0.516 4.850 4.340 -0.011 0.000 0.272 71 R C -2.384 173.894 176.300 -0.037 0.000 0.995 71 R CA -1.710 54.398 56.100 0.013 0.000 1.032 71 R CB 1.391 31.691 30.300 -0.001 0.000 1.126 71 R HN 0.284 nan 8.270 nan 0.000 0.505 72 P HA 0.015 nan 4.420 nan 0.000 0.267 72 P C -0.889 176.386 177.300 -0.042 0.000 1.200 72 P CA 0.119 63.180 63.100 -0.066 0.000 0.772 72 P CB 0.727 32.371 31.700 -0.093 0.000 0.855 81 S N -0.479 115.252 115.700 0.051 0.000 2.470 81 S HA 0.033 4.496 4.470 -0.011 0.000 0.225 81 S C 1.734 176.373 174.600 0.065 0.000 1.006 81 S CA 1.578 59.801 58.200 0.038 0.000 0.934 81 S CB -0.125 63.086 63.200 0.018 0.000 0.778 81 S HN 0.320 nan 8.310 nan 0.000 0.517 82 S N 1.627 117.390 115.700 0.105 0.000 2.357 82 S HA 0.099 4.563 4.470 -0.011 0.000 0.221 82 S C 1.659 176.442 174.600 0.304 0.000 1.031 82 S CA 0.995 59.286 58.200 0.152 0.000 0.982 82 S CB -0.492 62.739 63.200 0.052 0.000 0.853 82 S HN 0.491 nan 8.310 nan 0.000 0.458 83 I N 1.749 122.515 120.570 0.327 0.000 2.264 83 I HA -0.144 4.020 4.170 -0.011 0.000 0.248 83 I C 2.118 178.238 176.117 0.004 0.000 1.111 83 I CA 1.315 62.624 61.300 0.015 0.000 1.382 83 I CB -0.544 37.344 38.000 -0.186 0.000 1.060 83 I HN 0.107 nan 8.210 nan 0.000 0.418 84 S N 0.345 116.068 115.700 0.037 0.000 2.383 84 S HA -0.063 4.401 4.470 -0.011 0.000 0.227 84 S C 2.028 176.666 174.600 0.065 0.000 1.026 84 S CA 1.065 59.281 58.200 0.027 0.000 0.981 84 S CB -0.897 62.309 63.200 0.011 0.000 0.818 84 S HN 0.688 nan 8.310 nan 0.000 0.472 85 G N 1.206 110.054 108.800 0.081 0.000 2.402 85 G HA2 -0.137 3.816 3.960 -0.011 0.000 0.216 85 G HA3 -0.137 3.816 3.960 -0.011 0.000 0.216 85 G C 1.437 176.412 174.900 0.125 0.000 1.162 85 G CA 0.923 46.086 45.100 0.105 0.000 0.777 85 G HN 0.421 nan 8.290 nan 0.000 0.539 86 V N 1.541 121.526 119.914 0.117 0.000 2.358 86 V HA -0.110 4.004 4.120 -0.011 0.000 0.246 86 V C 2.790 178.908 176.094 0.040 0.000 1.047 86 V CA 0.976 63.330 62.300 0.090 0.000 1.035 86 V CB -0.308 31.603 31.823 0.147 0.000 0.658 86 V HN 0.252 nan 8.190 nan 0.000 0.452 87 I N 0.074 120.657 120.570 0.023 0.000 2.208 87 I HA -0.260 3.904 4.170 -0.011 0.000 0.245 87 I C 2.419 178.566 176.117 0.049 0.000 1.097 87 I CA 1.974 63.279 61.300 0.007 0.000 1.363 87 I CB -1.541 36.453 38.000 -0.010 0.000 1.051 87 I HN 0.521 nan 8.210 nan 0.000 0.413 88 H N 1.280 120.342 119.070 -0.012 0.000 2.353 88 H HA -0.116 4.433 4.556 -0.011 0.000 0.300 88 H C 2.128 177.451 175.328 -0.007 0.000 1.090 88 H CA 1.654 57.697 56.048 -0.008 0.000 1.327 88 H CB 0.478 30.238 29.762 -0.004 0.000 1.383 88 H HN 0.255 nan 8.280 nan 0.000 0.508 89 A N 1.500 124.265 122.820 -0.091 0.000 1.877 89 A HA -0.114 4.200 4.320 -0.011 0.000 0.216 89 A C 2.792 180.302 177.584 -0.124 0.000 1.186 89 A CA 1.283 53.235 52.037 -0.143 0.000 0.620 89 A CB -0.893 18.081 19.000 -0.042 0.000 0.822 89 A HN 0.424 nan 8.150 nan 0.000 0.443 90 L N -0.590 120.591 121.223 -0.069 0.000 2.012 90 L HA -0.235 4.099 4.340 -0.011 0.000 0.210 90 L C 2.649 179.480 176.870 -0.066 0.000 1.073 90 L CA 1.841 56.648 54.840 -0.054 0.000 0.748 90 L CB -0.722 41.317 42.059 -0.033 0.000 0.891 90 L HN 0.495 nan 8.230 nan 0.000 0.431 91 E N -0.564 119.591 120.200 -0.074 0.000 2.110 91 E HA -0.171 4.173 4.350 -0.011 0.000 0.193 91 E C 2.091 178.631 176.600 -0.100 0.000 0.988 91 E CA 1.685 58.045 56.400 -0.066 0.000 0.804 91 E CB -0.192 29.485 29.700 -0.038 0.000 0.745 91 E HN 0.489 nan 8.360 nan 0.000 0.458 92 T N 2.233 116.675 114.554 -0.187 0.000 2.746 92 T HA -0.120 4.224 4.350 -0.011 0.000 0.267 92 T C 2.058 176.693 174.700 -0.108 0.000 1.039 92 T CA 1.316 63.301 62.100 -0.192 0.000 1.142 92 T CB -0.244 68.428 68.868 -0.327 0.000 0.866 92 T HN 0.341 nan 8.240 nan 0.000 0.444 93 I N -0.904 119.610 120.570 -0.092 0.000 3.564 93 I HA 0.390 4.554 4.170 -0.011 0.000 0.294 93 I C 1.373 177.467 176.117 -0.039 0.000 1.289 93 I CA 0.335 61.601 61.300 -0.056 0.000 1.325 93 I CB -0.805 37.167 38.000 -0.047 0.000 1.039 93 I HN 0.333 nan 8.210 nan 0.000 0.474 94 G N 1.991 110.765 108.800 -0.042 0.000 2.225 94 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.264 94 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.264 94 G C 0.063 174.952 174.900 -0.019 0.000 1.060 94 G CA 0.424 45.508 45.100 -0.027 0.000 0.833 94 G HN 0.602 nan 8.290 nan 0.000 0.498 95 S N 0.047 115.735 115.700 -0.020 0.000 2.498 95 S HA 0.631 5.094 4.470 -0.011 0.000 0.317 95 S C 0.638 175.232 174.600 -0.009 0.000 1.090 95 S CA -0.006 58.188 58.200 -0.010 0.000 1.089 95 S CB 0.762 63.958 63.200 -0.007 0.000 0.997 95 S HN 0.937 nan 8.310 nan 0.000 0.470 96 N N 2.491 121.189 118.700 -0.003 0.000 2.305 96 N HA 0.174 4.908 4.740 -0.011 0.000 0.248 96 N C -0.835 174.679 175.510 0.007 0.000 1.290 96 N CA -0.391 52.657 53.050 -0.002 0.000 0.873 96 N CB 0.727 39.212 38.487 -0.003 0.000 1.261 96 N HN 0.299 nan 8.380 nan 0.000 0.504 97 S N -1.126 114.581 115.700 0.012 0.000 2.572 97 S HA 0.748 5.212 4.470 -0.011 0.000 0.274 97 S C -0.073 174.545 174.600 0.029 0.000 1.150 97 S CA 0.334 58.547 58.200 0.022 0.000 0.944 97 S CB 0.899 64.112 63.200 0.022 0.000 1.071 97 S HN 0.873 nan 8.310 nan 0.000 0.479 98 G N 2.499 111.323 108.800 0.041 0.000 2.250 98 G HA2 0.185 4.139 3.960 -0.011 0.000 0.189 98 G HA3 0.185 4.139 3.960 -0.011 0.000 0.189 98 G C -0.268 174.653 174.900 0.034 0.000 1.298 98 G CA 0.332 45.461 45.100 0.048 0.000 1.246 98 G HN 1.902 nan 8.290 nan 0.000 0.513 99 T N -2.741 111.830 114.554 0.028 0.000 2.906 99 T HA 0.783 5.126 4.350 -0.011 0.000 0.295 99 T C -1.142 173.575 174.700 0.029 0.000 1.075 99 T CA -0.030 62.049 62.100 -0.036 0.000 1.005 99 T CB 2.058 70.868 68.868 -0.098 0.000 1.136 99 T HN 2.031 nan 8.240 nan 0.000 0.498 100 V N 1.629 121.537 119.914 -0.010 0.000 2.623 100 V HA 0.692 4.806 4.120 -0.011 0.000 0.304 100 V C -1.004 175.111 176.094 0.035 0.000 1.054 100 V CA -0.190 62.126 62.300 0.027 0.000 0.882 100 V CB 2.050 33.878 31.823 0.009 0.000 1.002 100 V HN 1.230 nan 8.190 nan 0.000 0.424 101 T N 7.798 122.388 114.554 0.060 0.000 2.792 101 T HA 0.515 4.859 4.350 -0.011 0.000 0.280 101 T C -0.726 173.984 174.700 0.018 0.000 0.990 101 T CA -0.263 61.876 62.100 0.064 0.000 0.960 101 T CB 1.270 70.259 68.868 0.202 0.000 0.939 101 T HN 0.674 nan 8.240 nan 0.000 0.439 102 L N 4.836 126.107 121.223 0.080 0.000 2.292 102 L HA 0.626 4.960 4.340 -0.011 0.000 0.284 102 L C -1.283 175.615 176.870 0.046 0.000 1.065 102 L CA -0.257 54.603 54.840 0.033 0.000 0.806 102 L CB 0.228 42.243 42.059 -0.072 0.000 1.175 102 L HN 0.613 nan 8.230 nan 0.000 0.431 103 L N 5.813 127.031 121.223 -0.008 0.000 2.427 103 L HA 0.429 4.762 4.340 -0.011 0.000 0.264 103 L C -0.396 176.472 176.870 -0.004 0.000 0.989 103 L CA -0.409 54.434 54.840 0.005 0.000 0.865 103 L CB 1.430 43.473 42.059 -0.027 0.000 1.209 103 L HN 0.657 nan 8.230 nan 0.000 0.430 104 Q N 4.773 124.584 119.800 0.019 0.000 2.304 104 Q HA 0.150 4.484 4.340 -0.011 0.000 0.260 104 Q C -1.411 174.592 176.000 0.004 0.000 0.965 104 Q CA -1.603 54.202 55.803 0.004 0.000 0.898 104 Q CB 1.353 30.102 28.738 0.019 0.000 1.196 104 Q HN 0.329 nan 8.270 nan 0.000 0.402 105 P HA -0.101 nan 4.420 nan 0.000 0.242 105 P C 0.599 177.904 177.300 0.008 0.000 1.197 105 P CA 0.927 64.025 63.100 -0.003 0.000 0.765 105 P CB 0.110 31.799 31.700 -0.019 0.000 0.936 106 T N -4.222 110.337 114.554 0.007 0.000 3.148 106 T HA 0.111 4.455 4.350 -0.011 0.000 0.253 106 T C 0.886 175.590 174.700 0.007 0.000 1.134 106 T CA 0.052 62.157 62.100 0.008 0.000 1.051 106 T CB -0.563 68.310 68.868 0.009 0.000 0.959 106 T HN -0.065 nan 8.240 nan 0.000 0.525 107 S N 3.216 118.921 115.700 0.009 0.000 2.078 107 S HA 0.296 4.760 4.470 -0.011 0.000 0.168 107 S C -1.745 172.858 174.600 0.006 0.000 1.542 107 S CA -1.049 57.153 58.200 0.004 0.000 1.223 107 S CB 1.186 64.390 63.200 0.006 0.000 1.152 107 S HN 0.336 nan 8.310 nan 0.000 0.452 108 P HA -0.017 nan 4.420 nan 0.000 0.228 108 P C 0.615 177.873 177.300 -0.069 0.000 1.151 108 P CA 0.693 63.757 63.100 -0.060 0.000 0.770 108 P CB 0.166 31.764 31.700 -0.169 0.000 0.786 109 L N -1.059 120.151 121.223 -0.021 0.000 2.667 109 L HA 0.194 4.527 4.340 -0.011 0.000 0.232 109 L C 1.406 178.352 176.870 0.127 0.000 1.138 109 L CA -0.336 54.520 54.840 0.027 0.000 0.921 109 L CB 0.024 42.090 42.059 0.013 0.000 1.180 109 L HN -0.173 nan 8.230 nan 0.000 0.487 110 R N 1.761 122.334 120.500 0.122 0.000 2.196 110 R HA 0.222 4.556 4.340 -0.011 0.000 0.340 110 R C -0.133 176.336 176.300 0.282 0.000 1.043 110 R CA 0.013 56.243 56.100 0.217 0.000 0.883 110 R CB 0.714 31.066 30.300 0.086 0.000 1.078 110 R HN 0.104 nan 8.270 nan 0.000 0.462 111 T N 0.429 115.236 114.554 0.422 0.000 2.849 111 T HA 0.304 4.648 4.350 -0.011 0.000 0.276 111 T C 1.501 176.264 174.700 0.105 0.000 0.971 111 T CA -0.154 62.033 62.100 0.144 0.000 0.949 111 T CB 1.240 70.084 68.868 -0.040 0.000 1.093 111 T HN 0.494 nan 8.240 nan 0.000 0.545 112 G N -0.149 108.683 108.800 0.053 0.000 2.418 112 G HA2 0.032 3.986 3.960 -0.011 0.000 0.217 112 G HA3 0.032 3.986 3.960 -0.011 0.000 0.217 112 G C 1.772 176.666 174.900 -0.010 0.000 1.158 112 G CA 0.774 45.900 45.100 0.043 0.000 0.771 112 G HN 1.062 nan 8.290 nan 0.000 0.545 113 A N 0.469 123.247 122.820 -0.070 0.000 1.902 113 A HA -0.100 4.214 4.320 -0.011 0.000 0.217 113 A C 2.186 179.729 177.584 -0.067 0.000 1.181 113 A CA 1.791 53.768 52.037 -0.100 0.000 0.623 113 A CB -0.762 18.144 19.000 -0.156 0.000 0.818 113 A HN 0.420 nan 8.150 nan 0.000 0.443 114 H N -0.087 119.007 119.070 0.039 0.000 2.352 114 H HA -0.100 4.449 4.556 -0.013 0.000 0.299 114 H C 2.113 177.321 175.328 -0.199 0.000 1.097 114 H CA 1.730 57.804 56.048 0.043 0.000 1.311 114 H CB -0.445 29.411 29.762 0.157 0.000 1.377 114 H HN 0.516 nan 8.280 nan 0.000 0.504 115 I N 0.221 120.821 120.570 0.051 0.000 2.202 115 I HA -0.238 3.925 4.170 -0.011 0.000 0.242 115 I C 2.876 178.999 176.117 0.011 0.000 1.091 115 I CA 0.929 62.255 61.300 0.044 0.000 1.368 115 I CB -0.233 37.874 38.000 0.180 0.000 1.058 115 I HN 0.097 nan 8.210 nan 0.000 0.410 116 R N 0.837 121.311 120.500 -0.043 0.000 2.083 116 R HA -0.207 4.127 4.340 -0.011 0.000 0.237 116 R C 2.242 178.505 176.300 -0.062 0.000 1.137 116 R CA 1.800 57.861 56.100 -0.064 0.000 0.951 116 R CB -0.139 30.109 30.300 -0.087 0.000 0.851 116 R HN 0.384 nan 8.270 nan 0.000 0.434 117 E N -0.470 119.647 120.200 -0.138 0.000 2.077 117 E HA -0.203 4.141 4.350 -0.011 0.000 0.193 117 E C 1.919 178.265 176.600 -0.424 0.000 0.989 117 E CA 1.161 57.458 56.400 -0.171 0.000 0.800 117 E CB -0.094 29.599 29.700 -0.011 0.000 0.746 117 E HN 0.413 nan 8.360 nan 0.000 0.452 118 A N 0.604 122.896 122.820 -0.881 0.000 1.908 118 A HA -0.189 4.125 4.320 -0.011 0.000 0.218 118 A C 1.905 179.325 177.584 -0.273 0.000 1.181 118 A CA 1.153 52.717 52.037 -0.789 0.000 0.627 118 A CB -0.814 17.771 19.000 -0.693 0.000 0.818 118 A HN 0.228 nan 8.150 nan 0.000 0.445 119 F N 1.337 121.160 119.950 -0.211 0.000 2.216 119 F HA -0.182 4.326 4.527 -0.032 0.000 0.300 119 F C 2.789 178.581 175.800 -0.012 0.000 1.085 119 F CA 1.709 59.653 58.000 -0.092 0.000 1.326 119 F CB -0.069 38.846 39.000 -0.142 0.000 1.027 119 F HN 0.357 nan 8.300 nan 0.000 0.497 120 S N -0.523 115.251 115.700 0.123 0.000 2.595 120 S HA -0.087 4.376 4.470 -0.011 0.000 0.235 120 S C 1.563 176.210 174.600 0.079 0.000 0.974 120 S CA 0.726 58.984 58.200 0.097 0.000 0.942 120 S CB -0.696 62.539 63.200 0.058 0.000 0.766 120 S HN 0.450 nan 8.310 nan 0.000 0.536 121 L N -0.681 120.583 121.223 0.069 0.000 2.513 121 L HA 0.434 4.768 4.340 -0.011 0.000 0.222 121 L C 0.688 177.588 176.870 0.050 0.000 1.096 121 L CA -0.274 54.596 54.840 0.050 0.000 0.857 121 L CB -0.136 41.953 42.059 0.050 0.000 1.026 121 L HN 0.296 nan 8.230 nan 0.000 0.469 122 F N 2.219 122.133 119.950 -0.060 0.000 2.538 122 F HA 0.092 4.640 4.527 0.036 0.000 0.371 122 F C 0.457 176.250 175.800 -0.011 0.000 1.087 122 F CA -0.852 57.111 58.000 -0.062 0.000 1.250 122 F CB 0.300 39.231 39.000 -0.115 0.000 1.110 122 F HN -0.072 nan 8.300 nan 0.000 0.570 123 D N 4.464 124.362 120.400 -0.837 0.000 2.280 123 D HA 0.166 4.800 4.640 -0.011 0.000 0.236 123 D C 0.488 176.302 176.300 -0.810 0.000 1.082 123 D CA -0.275 53.375 54.000 -0.583 0.000 0.834 123 D CB 1.302 41.892 40.800 -0.350 0.000 1.100 123 D HN 0.626 nan 8.370 nan 0.000 0.486 124 E N 2.180 122.157 120.200 -0.371 0.000 2.338 124 E HA -0.108 4.236 4.350 -0.011 0.000 0.197 124 E C 1.132 177.669 176.600 -0.105 0.000 1.007 124 E CA 0.780 57.092 56.400 -0.147 0.000 0.849 124 E CB 0.281 30.000 29.700 0.032 0.000 0.774 124 E HN 0.309 nan 8.360 nan 0.000 0.506 125 K N 0.308 120.628 120.400 -0.133 0.000 2.121 125 K HA 0.128 4.442 4.320 -0.011 0.000 0.203 125 K C 1.535 178.084 176.600 -0.085 0.000 1.041 125 K CA 0.823 57.063 56.287 -0.078 0.000 0.969 125 K CB 0.003 32.466 32.500 -0.061 0.000 0.799 125 K HN 0.027 nan 8.250 nan 0.000 0.456 126 I N 1.216 121.710 120.570 -0.127 0.000 2.761 126 I HA -0.075 4.089 4.170 -0.011 0.000 0.261 126 I C -0.088 175.962 176.117 -0.112 0.000 1.198 126 I CA 0.377 61.616 61.300 -0.100 0.000 1.482 126 I CB -0.171 37.770 38.000 -0.097 0.000 1.100 126 I HN 0.173 nan 8.210 nan 0.000 0.445 127 K N 1.699 121.958 120.400 -0.236 0.000 3.278 127 K HA -0.167 4.147 4.320 -0.011 0.000 0.270 127 K C 0.364 176.960 176.600 -0.007 0.000 0.955 127 K CA 0.212 56.386 56.287 -0.189 0.000 0.723 127 K CB -2.081 30.464 32.500 0.075 0.000 1.382 127 K HN 0.530 nan 8.250 nan 0.000 0.461 128 G N 0.505 109.250 108.800 -0.093 0.000 2.504 128 G HA2 0.413 4.367 3.960 -0.011 0.000 0.288 128 G HA3 0.413 4.367 3.960 -0.011 0.000 0.288 128 G C -0.105 174.885 174.900 0.150 0.000 1.182 128 G CA -0.650 44.469 45.100 0.032 0.000 0.894 128 G HN 0.185 nan 8.290 nan 0.000 0.521 129 S N -1.502 114.271 115.700 0.121 0.000 2.593 129 S HA 0.361 4.824 4.470 -0.011 0.000 0.269 129 S C -0.064 174.574 174.600 0.063 0.000 1.334 129 S CA -0.347 57.910 58.200 0.096 0.000 1.015 129 S CB 1.562 64.754 63.200 -0.014 0.000 0.912 129 S HN 0.424 nan 8.310 nan 0.000 0.541 130 V N 2.747 122.669 119.914 0.014 0.000 2.443 130 V HA 0.460 4.574 4.120 -0.011 0.000 0.293 130 V C -0.680 175.334 176.094 -0.134 0.000 1.021 130 V CA -0.513 61.766 62.300 -0.035 0.000 0.848 130 V CB 1.555 33.353 31.823 -0.042 0.000 0.998 130 V HN 0.674 nan 8.190 nan 0.000 0.424 131 V N 3.891 123.715 119.914 -0.150 0.000 2.588 131 V HA 0.490 4.604 4.120 -0.011 0.000 0.304 131 V C 0.214 176.193 176.094 -0.191 0.000 1.042 131 V CA -0.705 61.424 62.300 -0.285 0.000 0.877 131 V CB 2.473 34.093 31.823 -0.338 0.000 0.996 131 V HN 0.947 nan 8.190 nan 0.000 0.425 132 S N 3.322 118.883 115.700 -0.232 0.000 2.549 132 S HA 0.819 5.283 4.470 -0.011 0.000 0.279 132 S C -0.067 174.436 174.600 -0.162 0.000 1.321 132 S CA -0.005 58.132 58.200 -0.105 0.000 1.054 132 S CB 1.460 64.636 63.200 -0.041 0.000 0.899 132 S HN 1.484 nan 8.310 nan 0.000 0.497 133 A N 1.115 123.840 122.820 -0.158 0.000 2.566 133 A HA 0.802 5.115 4.320 -0.011 0.000 0.292 133 A C -0.249 177.271 177.584 -0.107 0.000 1.112 133 A CA -0.684 51.294 52.037 -0.098 0.000 0.707 133 A CB 0.879 19.848 19.000 -0.052 0.000 1.302 133 A HN 1.735 nan 8.150 nan 0.000 0.409 134 C N -0.562 118.729 119.300 -0.015 0.000 2.779 134 C HA 0.956 5.410 4.460 -0.011 0.000 0.314 134 C C -2.598 172.417 174.990 0.042 0.000 1.231 134 C CA -2.051 56.931 59.018 -0.061 0.000 1.652 134 C CB 1.619 29.238 27.740 -0.202 0.000 2.198 134 C HN 0.734 nan 8.230 nan 0.000 0.483 138 H N 1.410 120.470 119.070 -0.016 0.000 2.517 138 H HA 0.219 4.769 4.556 -0.011 0.000 0.317 138 H C -0.447 174.873 175.328 -0.013 0.000 1.080 138 H CA -0.189 55.858 56.048 -0.001 0.000 1.301 138 H CB 0.539 30.299 29.762 -0.003 0.000 1.425 138 H HN 0.223 nan 8.280 nan 0.000 0.471 139 H N 6.083 125.196 119.070 0.072 0.000 3.004 139 H HA -0.017 4.533 4.556 -0.010 0.000 0.316 139 H C -1.388 173.951 175.328 0.018 0.000 1.014 139 H CA -1.335 54.720 56.048 0.011 0.000 1.454 139 H CB 1.196 30.954 29.762 -0.007 0.000 1.472 139 H HN 0.447 nan 8.280 nan 0.000 0.571 140 P HA -0.110 nan 4.420 nan 0.000 0.225 140 P C 1.509 178.904 177.300 0.159 0.000 1.148 140 P CA 0.728 63.852 63.100 0.040 0.000 0.779 140 P CB 0.419 32.083 31.700 -0.060 0.000 0.780 141 L N -0.708 120.752 121.223 0.396 0.000 2.341 141 L HA 0.022 4.356 4.340 -0.011 0.000 0.214 141 L C 1.396 178.317 176.870 0.085 0.000 1.115 141 L CA 0.911 55.855 54.840 0.173 0.000 0.820 141 L CB -0.421 41.683 42.059 0.075 0.000 0.944 141 L HN -0.101 nan 8.230 nan 0.000 0.452 142 K N 1.088 121.556 120.400 0.114 0.000 3.001 142 K HA 0.129 4.443 4.320 -0.011 0.000 0.257 142 K C -0.034 176.588 176.600 0.037 0.000 1.290 142 K CA -0.113 56.203 56.287 0.048 0.000 1.252 142 K CB -0.005 32.521 32.500 0.044 0.000 1.656 142 K HN 0.217 nan 8.250 nan 0.000 0.351 143 T N -2.630 111.943 114.554 0.032 0.000 2.778 143 T HA 0.696 5.040 4.350 -0.011 0.000 0.293 143 T C -0.995 173.715 174.700 0.017 0.000 1.144 143 T CA -0.985 61.124 62.100 0.015 0.000 1.010 143 T CB 1.228 70.112 68.868 0.026 0.000 1.325 143 T HN -0.002 nan 8.240 nan 0.000 0.515 144 L N -0.012 121.224 121.223 0.022 0.000 2.424 144 L HA 0.693 5.026 4.340 -0.011 0.000 0.258 144 L C -1.185 175.753 176.870 0.113 0.000 0.995 144 L CA -0.734 54.143 54.840 0.061 0.000 0.821 144 L CB 2.262 44.352 42.059 0.053 0.000 1.383 144 L HN 0.680 nan 8.230 nan 0.000 0.410 145 L N 1.292 122.598 121.223 0.137 0.000 2.365 145 L HA 0.539 4.873 4.340 -0.011 0.000 0.273 145 L C -0.206 176.746 176.870 0.136 0.000 1.000 145 L CA -0.656 54.261 54.840 0.129 0.000 0.819 145 L CB 1.756 43.849 42.059 0.056 0.000 1.284 145 L HN 0.634 nan 8.230 nan 0.000 0.418 146 Q N 3.539 123.392 119.800 0.089 0.000 2.271 146 Q HA 0.112 4.445 4.340 -0.011 0.000 0.273 146 Q C 0.611 176.521 176.000 -0.150 0.000 1.051 146 Q CA 0.065 55.737 55.803 -0.219 0.000 0.901 146 Q CB 0.815 29.415 28.738 -0.230 0.000 1.174 146 Q HN 0.792 nan 8.270 nan 0.000 0.385 147 I N 1.479 121.942 120.570 -0.177 0.000 4.018 147 I HA 0.114 4.277 4.170 -0.011 0.000 0.337 147 I C 0.034 176.083 176.117 -0.113 0.000 1.327 147 I CA -0.669 60.569 61.300 -0.102 0.000 1.100 147 I CB -0.189 37.775 38.000 -0.060 0.000 1.025 147 I HN 0.714 nan 8.210 nan 0.000 0.396 152 Y N -0.013 120.286 120.300 -0.002 0.000 2.409 152 Y HA 0.803 5.346 4.550 -0.011 0.000 0.343 152 Y C -0.275 175.624 175.900 -0.001 0.000 0.973 152 Y CA -0.902 57.196 58.100 -0.003 0.000 1.064 152 Y CB 2.358 40.816 38.460 -0.004 0.000 1.207 152 Y HN 0.584 nan 8.280 nan 0.000 0.452 153 A N 5.059 127.969 122.820 0.151 0.000 2.386 153 A HA 0.772 5.086 4.320 -0.011 0.000 0.311 153 A C -2.760 174.869 177.584 0.076 0.000 1.068 153 A CA -2.001 50.088 52.037 0.087 0.000 0.743 153 A CB 1.297 20.324 19.000 0.045 0.000 1.258 153 A HN 0.428 nan 8.150 nan 0.000 0.429 157 H N 1.289 120.364 119.070 0.007 0.000 2.499 157 H HA 0.353 4.903 4.556 -0.010 0.000 0.340 157 H C 0.744 176.072 175.328 -0.000 0.000 1.148 157 H CA -0.517 55.532 56.048 0.003 0.000 1.215 157 H CB 2.024 31.784 29.762 -0.003 0.000 1.529 157 H HN 0.163 nan 8.280 nan 0.000 0.510 158 L N 0.914 122.215 121.223 0.129 0.000 2.083 158 L HA -0.199 4.135 4.340 -0.011 0.000 0.209 158 L C 2.318 179.221 176.870 0.054 0.000 1.083 158 L CA 1.450 56.330 54.840 0.065 0.000 0.752 158 L CB -0.381 41.704 42.059 0.045 0.000 0.899 158 L HN 0.732 nan 8.230 nan 0.000 0.433 159 S N -0.842 114.897 115.700 0.064 0.000 2.383 159 S HA -0.238 4.226 4.470 -0.011 0.000 0.229 159 S C 1.520 176.140 174.600 0.033 0.000 1.030 159 S CA 1.467 59.686 58.200 0.031 0.000 1.002 159 S CB -0.509 62.691 63.200 0.001 0.000 0.829 159 S HN 0.399 nan 8.310 nan 0.000 0.467 160 D N 2.077 122.519 120.400 0.069 0.000 2.158 160 D HA -0.055 4.579 4.640 -0.011 0.000 0.197 160 D C 1.879 178.173 176.300 -0.010 0.000 0.995 160 D CA 1.033 55.047 54.000 0.025 0.000 0.846 160 D CB -0.512 40.303 40.800 0.024 0.000 0.941 160 D HN 0.418 nan 8.370 nan 0.000 0.456 161 L N 0.360 121.585 121.223 0.004 0.000 2.261 161 L HA -0.138 4.196 4.340 -0.011 0.000 0.216 161 L C 1.372 178.234 176.870 -0.013 0.000 1.114 161 L CA 1.123 55.960 54.840 -0.005 0.000 0.777 161 L CB -0.185 41.873 42.059 -0.002 0.000 0.910 161 L HN -0.040 nan 8.230 nan 0.000 0.440 162 E N -0.615 119.578 120.200 -0.012 0.000 2.609 162 E HA 0.116 4.459 4.350 -0.011 0.000 0.208 162 E C -0.234 176.353 176.600 -0.021 0.000 1.013 162 E CA -0.208 56.182 56.400 -0.015 0.000 1.093 162 E CB 0.502 30.195 29.700 -0.011 0.000 1.129 162 E HN 0.264 nan 8.360 nan 0.000 0.450 163 Q N 1.534 121.314 119.800 -0.034 0.000 2.309 163 Q HA 0.354 4.688 4.340 -0.011 0.000 0.264 163 Q C -2.310 173.659 176.000 -0.051 0.000 1.008 163 Q CA -2.126 53.650 55.803 -0.045 0.000 0.853 163 Q CB 1.740 30.439 28.738 -0.065 0.000 1.314 163 Q HN 0.125 nan 8.270 nan 0.000 0.448 164 P HA 0.178 nan 4.420 nan 0.000 0.274 164 P C 0.590 177.862 177.300 -0.047 0.000 1.237 164 P CA -0.316 62.765 63.100 -0.032 0.000 0.793 164 P CB 1.408 33.096 31.700 -0.021 0.000 0.977 165 R N 0.780 121.264 120.500 -0.025 0.000 2.154 165 R HA -0.188 4.146 4.340 -0.011 0.000 0.236 165 R C 1.308 177.593 176.300 -0.025 0.000 1.121 165 R CA 1.824 57.915 56.100 -0.014 0.000 0.915 165 R CB -0.540 29.769 30.300 0.015 0.000 0.856 165 R HN 0.616 nan 8.270 nan 0.000 0.431 166 Q N 0.650 120.442 119.800 -0.013 0.000 2.903 166 Q HA -0.018 4.316 4.340 -0.011 0.000 0.295 166 Q C 0.077 176.067 176.000 -0.017 0.000 1.157 166 Q CA 0.278 56.075 55.803 -0.009 0.000 0.930 166 Q CB 0.619 29.357 28.738 -0.001 0.000 1.571 166 Q HN 0.233 nan 8.270 nan 0.000 0.440 167 Q N 0.039 119.817 119.800 -0.036 0.000 1.932 167 Q HA 0.280 4.614 4.340 -0.011 0.000 0.191 167 Q C -0.711 175.254 176.000 -0.058 0.000 0.777 167 Q CA 0.214 55.996 55.803 -0.036 0.000 0.953 167 Q CB 1.083 29.800 28.738 -0.035 0.000 1.231 167 Q HN 0.371 nan 8.270 nan 0.000 0.418 168 L N 0.936 122.106 121.223 -0.087 0.000 2.371 168 L HA 0.588 4.921 4.340 -0.011 0.000 0.262 168 L C -2.264 174.596 176.870 -0.017 0.000 1.006 168 L CA -1.994 52.764 54.840 -0.138 0.000 0.818 168 L CB 1.891 43.671 42.059 -0.465 0.000 1.354 168 L HN -0.165 nan 8.230 nan 0.000 0.415 169 P HA 0.060 nan 4.420 nan 0.000 0.268 169 P C -1.112 176.291 177.300 0.171 0.000 1.208 169 P CA -0.251 62.913 63.100 0.107 0.000 0.777 169 P CB 0.379 32.147 31.700 0.113 0.000 0.875 170 Q N 0.575 120.421 119.800 0.078 0.000 2.332 170 Q HA 0.484 4.818 4.340 -0.011 0.000 0.263 170 Q C -0.302 175.546 176.000 -0.253 0.000 0.979 170 Q CA -0.211 55.535 55.803 -0.095 0.000 0.885 170 Q CB 0.765 29.432 28.738 -0.119 0.000 1.218 170 Q HN 0.488 nan 8.270 nan 0.000 0.405 171 A N 2.616 125.092 122.820 -0.573 0.000 2.356 171 A HA 0.839 5.152 4.320 -0.011 0.000 0.323 171 A C -1.260 175.840 177.584 -0.807 0.000 1.119 171 A CA -0.469 51.251 52.037 -0.529 0.000 0.790 171 A CB 0.796 19.425 19.000 -0.618 0.000 1.273 171 A HN 0.612 nan 8.150 nan 0.000 0.452 172 F N -0.256 119.631 119.950 -0.106 0.000 2.643 172 F HA 0.730 5.251 4.527 -0.008 0.000 0.314 172 F C 0.347 176.110 175.800 -0.062 0.000 1.096 172 F CA -0.606 57.338 58.000 -0.093 0.000 0.953 172 F CB 2.219 41.167 39.000 -0.086 0.000 1.345 172 F HN 0.756 nan 8.300 nan 0.000 0.468 173 R N 0.197 120.789 120.500 0.153 0.000 2.744 173 R HA 0.709 5.043 4.340 -0.011 0.000 0.279 173 R C -3.365 172.992 176.300 0.095 0.000 0.977 173 R CA -2.188 53.971 56.100 0.097 0.000 0.906 173 R CB 1.679 32.011 30.300 0.054 0.000 1.197 173 R HN 0.164 nan 8.270 nan 0.000 0.463 174 P HA -0.023 nan 4.420 nan 0.000 0.266 174 P C -0.489 176.841 177.300 0.050 0.000 1.195 174 P CA -0.045 63.118 63.100 0.106 0.000 0.768 174 P CB 0.456 32.344 31.700 0.313 0.000 0.838 175 N N 1.953 120.635 118.700 -0.030 0.000 2.205 175 N HA 0.102 4.836 4.740 -0.011 0.000 0.201 175 N C 1.104 176.611 175.510 -0.005 0.000 1.128 175 N CA 0.131 53.173 53.050 -0.013 0.000 0.867 175 N CB 0.128 38.589 38.487 -0.043 0.000 0.996 175 N HN 0.542 nan 8.380 nan 0.000 0.503 176 G N 0.373 109.158 108.800 -0.025 0.000 2.199 176 G HA2 -0.403 3.551 3.960 -0.011 0.000 0.254 176 G HA3 -0.403 3.551 3.960 -0.011 0.000 0.254 176 G C 1.032 175.950 174.900 0.030 0.000 0.982 176 G CA 0.367 45.527 45.100 0.100 0.000 0.632 176 G HN 0.604 nan 8.290 nan 0.000 0.529 177 A N -0.564 122.200 122.820 -0.093 0.000 1.929 177 A HA 0.585 4.898 4.320 -0.011 0.000 0.216 177 A C 1.082 178.624 177.584 -0.070 0.000 1.176 177 A CA 1.611 53.615 52.037 -0.056 0.000 0.628 177 A CB 0.026 18.995 19.000 -0.053 0.000 0.816 177 A HN 0.979 nan 8.150 nan 0.000 0.444 178 I N -2.381 118.045 120.570 -0.240 0.000 2.722 178 I HA 0.424 4.588 4.170 -0.011 0.000 0.295 178 I C -1.873 173.956 176.117 -0.480 0.000 1.161 178 I CA -0.651 60.531 61.300 -0.197 0.000 1.032 178 I CB 2.317 40.245 38.000 -0.120 0.000 1.244 178 I HN 0.127 nan 8.210 nan 0.000 0.421 179 Y N 5.755 125.978 120.300 -0.129 0.000 2.317 179 Y HA 0.538 5.076 4.550 -0.020 0.000 0.325 179 Y C -0.467 175.357 175.900 -0.126 0.000 1.066 179 Y CA -0.488 57.515 58.100 -0.162 0.000 1.203 179 Y CB 1.434 39.773 38.460 -0.202 0.000 1.127 179 Y HN 0.281 nan 8.280 nan 0.000 0.451 180 I N 4.221 124.737 120.570 -0.089 0.000 2.392 180 I HA 0.436 4.599 4.170 -0.011 0.000 0.295 180 I C -0.506 175.501 176.117 -0.185 0.000 0.985 180 I CA -0.520 60.637 61.300 -0.239 0.000 1.221 180 I CB 1.367 39.032 38.000 -0.559 0.000 1.366 180 I HN 0.621 nan 8.210 nan 0.000 0.467 181 N N 3.298 121.863 118.700 -0.225 0.000 2.396 181 N HA 0.170 4.903 4.740 -0.011 0.000 0.275 181 N C -1.562 173.827 175.510 -0.202 0.000 1.218 181 N CA -0.700 52.277 53.050 -0.122 0.000 0.812 181 N CB 2.431 40.916 38.487 -0.004 0.000 1.592 181 N HN 0.599 nan 8.380 nan 0.000 0.480 182 D N -0.489 119.915 120.400 0.006 0.000 2.424 182 D HA 0.149 4.782 4.640 -0.011 0.000 0.244 182 D C 0.869 177.184 176.300 0.025 0.000 1.134 182 D CA 0.353 54.403 54.000 0.084 0.000 0.881 182 D CB 0.959 41.929 40.800 0.283 0.000 1.191 182 D HN 0.332 nan 8.370 nan 0.000 0.445 183 T N 2.829 117.391 114.554 0.014 0.000 2.737 183 T HA -0.086 4.258 4.350 -0.011 0.000 0.265 183 T C 1.885 176.586 174.700 0.003 0.000 1.038 183 T CA 1.226 63.327 62.100 0.001 0.000 1.144 183 T CB -0.402 68.468 68.868 0.004 0.000 0.866 183 T HN 0.570 nan 8.240 nan 0.000 0.434 184 A N 1.609 124.441 122.820 0.020 0.000 1.933 184 A HA -0.106 4.207 4.320 -0.011 0.000 0.218 184 A C 2.595 180.185 177.584 0.010 0.000 1.175 184 A CA 1.952 53.997 52.037 0.014 0.000 0.628 184 A CB -0.868 18.146 19.000 0.024 0.000 0.814 184 A HN 0.445 nan 8.150 nan 0.000 0.444 185 S N -0.167 115.548 115.700 0.026 0.000 2.356 185 S HA -0.126 4.338 4.470 -0.011 0.000 0.223 185 S C 1.889 176.483 174.600 -0.010 0.000 1.032 185 S CA 1.243 59.457 58.200 0.023 0.000 1.005 185 S CB -0.446 62.789 63.200 0.058 0.000 0.867 185 S HN 0.504 nan 8.310 nan 0.000 0.449 186 L N 2.270 123.475 121.223 -0.030 0.000 2.042 186 L HA -0.047 4.287 4.340 -0.011 0.000 0.210 186 L C 1.896 178.701 176.870 -0.109 0.000 1.076 186 L CA 1.749 56.531 54.840 -0.097 0.000 0.749 186 L CB -1.286 40.703 42.059 -0.116 0.000 0.893 186 L HN 0.324 nan 8.230 nan 0.000 0.432 187 I N -0.035 120.493 120.570 -0.070 0.000 2.202 187 I HA -0.252 3.912 4.170 -0.011 0.000 0.242 187 I C 2.718 178.807 176.117 -0.046 0.000 1.091 187 I CA 1.142 62.406 61.300 -0.060 0.000 1.368 187 I CB -0.595 37.383 38.000 -0.036 0.000 1.058 187 I HN 0.295 nan 8.210 nan 0.000 0.410 188 A N 1.057 123.859 122.820 -0.029 0.000 1.877 188 A HA -0.198 4.115 4.320 -0.011 0.000 0.216 188 A C 2.009 179.579 177.584 -0.023 0.000 1.186 188 A CA 1.861 53.887 52.037 -0.019 0.000 0.620 188 A CB -0.660 18.337 19.000 -0.005 0.000 0.822 188 A HN 0.460 nan 8.150 nan 0.000 0.443 189 N N -0.559 118.123 118.700 -0.030 0.000 2.463 189 N HA -0.104 4.630 4.740 -0.011 0.000 0.181 189 N C 0.289 175.767 175.510 -0.053 0.000 1.078 189 N CA 0.819 53.853 53.050 -0.028 0.000 0.902 189 N CB -0.275 38.204 38.487 -0.013 0.000 0.970 189 N HN 0.560 nan 8.380 nan 0.000 0.451 190 N N 0.455 119.101 118.700 -0.090 0.000 2.716 190 N HA -0.204 4.530 4.740 -0.011 0.000 0.250 190 N C -0.960 174.450 175.510 -0.166 0.000 1.033 190 N CA 0.773 53.747 53.050 -0.128 0.000 0.727 190 N CB -1.401 37.041 38.487 -0.076 0.000 0.950 190 N HN 0.483 nan 8.380 nan 0.000 0.541 191 C N -4.270 114.894 119.300 -0.227 0.000 3.320 191 C HA 0.652 5.106 4.460 -0.011 0.000 0.335 191 C C 1.032 175.832 174.990 -0.316 0.000 1.430 191 C CA -1.154 57.743 59.018 -0.202 0.000 1.271 191 C CB 0.286 28.034 27.740 0.012 0.000 1.609 191 C HN 0.034 nan 8.230 nan 0.000 0.457 192 F N -0.740 119.247 119.950 0.062 0.000 2.714 192 F HA 0.412 4.923 4.527 -0.028 0.000 0.294 192 F C 0.632 176.392 175.800 -0.065 0.000 1.120 192 F CA -0.007 57.974 58.000 -0.031 0.000 1.398 192 F CB 0.113 39.001 39.000 -0.187 0.000 1.120 192 F HN 0.345 nan 8.300 nan 0.000 0.589 193 F N 1.914 121.986 119.950 0.203 0.000 2.334 193 F HA 0.448 4.978 4.527 0.005 0.000 0.367 193 F C -0.078 175.780 175.800 0.098 0.000 1.115 193 F CA -0.865 57.231 58.000 0.161 0.000 1.116 193 F CB 0.357 39.444 39.000 0.145 0.000 1.230 193 F HN -0.284 nan 8.300 nan 0.000 0.484 194 I N 2.626 123.305 120.570 0.181 0.000 2.569 194 I HA 0.587 4.751 4.170 -0.011 0.000 0.296 194 I C 0.212 176.396 176.117 0.111 0.000 1.028 194 I CA -1.436 59.940 61.300 0.127 0.000 1.082 194 I CB 1.723 39.776 38.000 0.087 0.000 1.264 194 I HN 0.649 nan 8.210 nan 0.000 0.429 195 A N 6.223 129.096 122.820 0.088 0.000 2.550 195 A HA -0.128 4.186 4.320 -0.011 0.000 0.242 195 A C -1.984 175.633 177.584 0.054 0.000 1.541 195 A CA -0.106 51.968 52.037 0.063 0.000 1.562 195 A CB -1.341 17.683 19.000 0.040 0.000 1.065 195 A HN 0.744 nan 8.150 nan 0.000 0.475 196 P HA -0.141 nan 4.420 nan 0.000 0.014 196 P C -0.032 177.291 177.300 0.040 0.000 0.555 196 P CA 1.868 64.985 63.100 0.028 0.000 1.034 196 P CB -1.282 30.417 31.700 -0.003 0.000 1.907 197 T N 1.012 115.613 114.554 0.078 0.000 2.814 197 T HA 0.243 4.587 4.350 -0.011 0.000 0.297 197 T C 0.517 175.253 174.700 0.060 0.000 0.956 197 T CA 0.154 62.307 62.100 0.089 0.000 1.123 197 T CB 0.489 69.467 68.868 0.183 0.000 0.902 197 T HN -0.009 nan 8.240 nan 0.000 0.528 198 K N 3.494 123.912 120.400 0.030 0.000 2.203 198 K HA 0.572 4.886 4.320 -0.011 0.000 0.251 198 K C -1.079 175.517 176.600 -0.008 0.000 0.944 198 K CA -0.747 55.545 56.287 0.008 0.000 0.829 198 K CB 0.748 33.249 32.500 0.001 0.000 1.125 198 K HN 0.449 nan 8.250 nan 0.000 0.430 199 L N 3.673 124.871 121.223 -0.042 0.000 2.322 199 L HA 0.444 4.778 4.340 -0.011 0.000 0.279 199 L C -0.791 176.029 176.870 -0.082 0.000 1.036 199 L CA -1.266 53.521 54.840 -0.087 0.000 0.807 199 L CB 1.084 43.035 42.059 -0.179 0.000 1.226 199 L HN 0.632 nan 8.230 nan 0.000 0.433 200 Y N 4.185 124.375 120.300 -0.183 0.000 2.356 200 Y HA 0.435 4.981 4.550 -0.007 0.000 0.334 200 Y C -0.110 175.668 175.900 -0.204 0.000 0.958 200 Y CA -0.888 57.114 58.100 -0.162 0.000 1.196 200 Y CB 0.452 38.838 38.460 -0.123 0.000 1.137 200 Y HN 0.274 nan 8.280 nan 0.000 0.485 204 H N 0.491 119.542 119.070 -0.033 0.000 2.353 204 H HA -0.001 4.549 4.556 -0.010 0.000 0.300 204 H C 2.776 178.084 175.328 -0.034 0.000 1.090 204 H CA 2.868 58.895 56.048 -0.035 0.000 1.327 204 H CB -0.211 29.530 29.762 -0.035 0.000 1.383 204 H HN 0.830 nan 8.280 nan 0.000 0.508 205 Q N 1.033 120.899 119.800 0.109 0.000 2.061 205 Q HA -0.182 4.152 4.340 -0.011 0.000 0.204 205 Q C 1.866 177.882 176.000 0.028 0.000 0.984 205 Q CA 1.871 57.706 55.803 0.054 0.000 0.846 205 Q CB -0.544 28.220 28.738 0.043 0.000 0.902 205 Q HN 0.516 nan 8.270 nan 0.000 0.421 206 D N -0.258 120.148 120.400 0.009 0.000 2.350 206 D HA -0.006 4.628 4.640 -0.011 0.000 0.216 206 D C 1.426 177.689 176.300 -0.061 0.000 0.968 206 D CA 1.227 55.214 54.000 -0.021 0.000 0.894 206 D CB 0.071 40.827 40.800 -0.073 0.000 0.909 206 D HN 0.467 nan 8.370 nan 0.000 0.520 207 S N -0.055 115.622 115.700 -0.039 0.000 2.535 207 S HA 0.138 4.601 4.470 -0.011 0.000 0.214 207 S C 1.024 175.626 174.600 0.004 0.000 0.980 207 S CA -0.488 57.693 58.200 -0.032 0.000 0.907 207 S CB 0.429 63.612 63.200 -0.027 0.000 0.790 207 S HN 0.315 nan 8.310 nan 0.000 0.510 208 I N 2.906 123.483 120.570 0.013 0.000 2.989 208 I HA -0.114 4.050 4.170 -0.011 0.000 0.311 208 I C -0.373 175.746 176.117 0.003 0.000 1.221 208 I CA 0.701 62.008 61.300 0.011 0.000 1.449 208 I CB 0.387 38.387 38.000 0.001 0.000 1.325 208 I HN 0.023 nan 8.210 nan 0.000 0.557 209 D N 8.608 129.013 120.400 0.008 0.000 2.303 209 D HA 0.245 4.879 4.640 -0.011 0.000 0.236 209 D C -0.436 175.867 176.300 0.004 0.000 1.068 209 D CA -0.527 53.477 54.000 0.008 0.000 0.830 209 D CB 1.257 42.067 40.800 0.017 0.000 1.109 209 D HN 0.296 nan 8.370 nan 0.000 0.496 210 I N 4.023 124.594 120.570 0.002 0.000 2.347 210 I HA 0.111 4.274 4.170 -0.011 0.000 0.294 210 I C 0.539 176.659 176.117 0.005 0.000 1.090 210 I CA 0.089 61.389 61.300 0.001 0.000 1.314 210 I CB 0.730 38.730 38.000 0.000 0.000 1.423 210 I HN 0.360 nan 8.210 nan 0.000 0.503 211 D N 2.587 122.990 120.400 0.005 0.000 2.448 211 D HA 0.036 4.670 4.640 -0.011 0.000 0.256 211 D C 0.808 177.111 176.300 0.005 0.000 1.108 211 D CA 0.647 54.651 54.000 0.006 0.000 0.848 211 D CB 1.145 41.949 40.800 0.007 0.000 1.281 211 D HN 0.604 nan 8.370 nan 0.000 0.509 212 T N -2.551 112.005 114.554 0.004 0.000 2.865 212 T HA 0.404 4.747 4.350 -0.011 0.000 0.294 212 T C 0.946 175.649 174.700 0.004 0.000 1.119 212 T CA -0.498 61.605 62.100 0.004 0.000 1.007 212 T CB 2.335 71.205 68.868 0.002 0.000 1.225 212 T HN -0.301 nan 8.240 nan 0.000 0.515 213 E N 0.420 120.623 120.200 0.005 0.000 2.070 213 E HA -0.099 4.245 4.350 -0.011 0.000 0.197 213 E C 2.466 179.068 176.600 0.004 0.000 1.004 213 E CA 2.593 58.996 56.400 0.006 0.000 0.805 213 E CB -1.064 28.640 29.700 0.006 0.000 0.744 213 E HN 0.772 nan 8.360 nan 0.000 0.451 214 L N 0.472 121.696 121.223 0.002 0.000 2.042 214 L HA -0.215 4.118 4.340 -0.011 0.000 0.210 214 L C 2.221 179.089 176.870 -0.003 0.000 1.076 214 L CA 2.730 57.569 54.840 -0.001 0.000 0.749 214 L CB -1.634 40.423 42.059 -0.003 0.000 0.893 214 L HN 0.145 nan 8.230 nan 0.000 0.432 215 D N -0.172 120.226 120.400 -0.003 0.000 2.123 215 D HA -0.170 4.464 4.640 -0.011 0.000 0.196 215 D C 2.212 178.509 176.300 -0.005 0.000 0.992 215 D CA 1.314 55.311 54.000 -0.005 0.000 0.833 215 D CB -0.290 40.508 40.800 -0.003 0.000 0.954 215 D HN 0.377 nan 8.370 nan 0.000 0.455 216 L N 0.983 122.206 121.223 -0.001 0.000 1.971 216 L HA -0.241 4.092 4.340 -0.011 0.000 0.215 216 L C 2.398 179.268 176.870 0.001 0.000 1.072 216 L CA 1.880 56.721 54.840 0.002 0.000 0.758 216 L CB -1.083 40.982 42.059 0.010 0.000 0.889 216 L HN 0.140 nan 8.230 nan 0.000 0.433 217 Q N -0.746 119.056 119.800 0.003 0.000 2.124 217 Q HA -0.284 4.050 4.340 -0.011 0.000 0.202 217 Q C 2.210 178.210 176.000 -0.001 0.000 0.977 217 Q CA 2.070 57.875 55.803 0.003 0.000 0.850 217 Q CB -0.120 28.621 28.738 0.004 0.000 0.901 217 Q HN 0.602 nan 8.270 nan 0.000 0.429 218 Q N -0.463 119.334 119.800 -0.004 0.000 2.084 218 Q HA -0.168 4.166 4.340 -0.011 0.000 0.202 218 Q C 1.964 177.958 176.000 -0.010 0.000 0.978 218 Q CA 1.588 57.387 55.803 -0.007 0.000 0.844 218 Q CB -0.278 28.454 28.738 -0.009 0.000 0.898 218 Q HN 0.527 nan 8.270 nan 0.000 0.426 219 A N 0.555 123.365 122.820 -0.016 0.000 1.933 219 A HA -0.217 4.097 4.320 -0.011 0.000 0.218 219 A C 1.795 179.361 177.584 -0.030 0.000 1.175 219 A CA 1.601 53.620 52.037 -0.029 0.000 0.628 219 A CB -0.473 18.498 19.000 -0.047 0.000 0.814 219 A HN 0.513 nan 8.150 nan 0.000 0.444 220 E N -0.024 120.166 120.200 -0.017 0.000 2.015 220 E HA -0.174 4.170 4.350 -0.011 0.000 0.191 220 E C 1.890 178.491 176.600 0.001 0.000 0.991 220 E CA 1.223 57.620 56.400 -0.005 0.000 0.802 220 E CB -0.344 29.362 29.700 0.010 0.000 0.759 220 E HN 0.726 nan 8.360 nan 0.000 0.447 221 N N 0.832 119.533 118.700 0.002 0.000 2.091 221 N HA -0.204 4.530 4.740 -0.011 0.000 0.193 221 N C 2.021 177.534 175.510 0.004 0.000 1.021 221 N CA 0.988 54.040 53.050 0.004 0.000 0.862 221 N CB -0.207 38.281 38.487 0.002 0.000 1.018 221 N HN 0.125 nan 8.380 nan 0.000 0.429 222 I N 1.057 121.627 120.570 0.001 0.000 2.286 222 I HA -0.248 3.915 4.170 -0.011 0.000 0.248 222 I C 2.113 178.235 176.117 0.008 0.000 1.115 222 I CA 1.006 62.309 61.300 0.004 0.000 1.392 222 I CB -0.188 37.814 38.000 0.003 0.000 1.065 222 I HN 0.190 nan 8.210 nan 0.000 0.418 223 L N 0.049 121.274 121.223 0.003 0.000 2.072 223 L HA -0.106 4.228 4.340 -0.011 0.000 0.205 223 L C 1.214 178.094 176.870 0.017 0.000 1.079 223 L CA 0.532 55.378 54.840 0.010 0.000 0.752 223 L CB -0.537 41.524 42.059 0.004 0.000 0.906 223 L HN 0.325 nan 8.230 nan 0.000 0.436 224 N N 0.000 118.709 118.700 0.016 0.000 1.763 224 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 224 N CA 0.000 53.060 53.050 0.017 0.000 0.885 224 N CB 0.000 38.496 38.487 0.015 0.000 1.341 224 N HN 0.000 nan 8.380 nan 0.000 0.667