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 3jpu_1_B DATA FIRST_RESID 6 DATA SEQUENCE GFLELERSSG KLEWSAILQK MASDLGFSKI LFGLLPKDSQ DYENAFIVGN DATA SEQUENCE YPAAWREHYD RAGYARVDPT VSHCTQSVLP IFWEPSIYQT RKQHEFFEEA DATA SEQUENCE SAAGLVYGLT MPLHGARGEL GALSLSVEAE NRAEANRFME SVLPTLWMLK DATA SEQUENCE DYALQSGAGL A 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.733 174.900 -0.278 0.000 0.946 6 G CA 0.000 44.946 45.100 -0.257 0.000 0.502 7 F N 1.273 121.061 119.950 -0.270 0.000 2.216 7 F HA 0.018 4.546 4.527 0.000 0.000 0.300 7 F C 2.501 178.109 175.800 -0.320 0.000 1.085 7 F CA 0.813 58.534 58.000 -0.465 0.000 1.326 7 F CB -0.228 38.052 39.000 -1.200 0.000 1.027 7 F HN 0.484 nan 8.300 nan 0.000 0.497 8 L N 0.409 121.599 121.223 -0.054 0.000 2.042 8 L HA -0.200 4.140 4.340 0.000 0.000 0.210 8 L C 2.181 179.081 176.870 0.050 0.000 1.076 8 L CA 1.850 56.706 54.840 0.026 0.000 0.749 8 L CB -0.793 41.275 42.059 0.014 0.000 0.893 8 L HN -0.059 nan 8.230 nan 0.000 0.432 9 E N -0.851 119.356 120.200 0.012 0.000 2.204 9 E HA -0.180 4.170 4.350 0.000 0.000 0.195 9 E C 1.998 178.636 176.600 0.063 0.000 0.990 9 E CA 0.816 57.230 56.400 0.023 0.000 0.821 9 E CB -0.363 29.327 29.700 -0.016 0.000 0.750 9 E HN 0.317 nan 8.360 nan 0.000 0.477 10 L N 0.600 121.871 121.223 0.080 0.000 2.005 10 L HA -0.142 4.198 4.340 0.000 0.000 0.207 10 L C 2.183 179.218 176.870 0.275 0.000 1.072 10 L CA 1.917 56.850 54.840 0.155 0.000 0.744 10 L CB -0.776 41.379 42.059 0.161 0.000 0.895 10 L HN 0.113 nan 8.230 nan 0.000 0.433 11 E N 0.232 120.572 120.200 0.232 0.000 2.331 11 E HA -0.201 4.149 4.350 0.000 0.000 0.199 11 E C 1.118 177.805 176.600 0.146 0.000 1.008 11 E CA 0.836 57.363 56.400 0.212 0.000 0.843 11 E CB 0.045 29.882 29.700 0.228 0.000 0.761 11 E HN 0.507 nan 8.360 nan 0.000 0.507 12 R N 0.369 120.945 120.500 0.127 0.000 2.776 12 R HA 0.259 4.599 4.340 0.000 0.000 0.391 12 R C -0.679 175.674 176.300 0.088 0.000 1.116 12 R CA -0.143 56.011 56.100 0.090 0.000 1.056 12 R CB 0.444 30.784 30.300 0.066 0.000 1.369 12 R HN 0.011 nan 8.270 nan 0.000 0.590 13 S N -0.618 115.156 115.700 0.124 0.000 2.651 13 S HA 0.382 4.852 4.470 0.000 0.000 0.291 13 S C 0.745 175.403 174.600 0.096 0.000 1.141 13 S CA -0.702 57.572 58.200 0.122 0.000 1.027 13 S CB 2.062 65.376 63.200 0.189 0.000 1.043 13 S HN 0.170 nan 8.310 nan 0.000 0.530 14 S N 1.449 117.197 115.700 0.080 0.000 2.343 14 S HA 0.269 4.739 4.470 0.000 0.000 0.212 14 S C 1.097 175.729 174.600 0.052 0.000 1.033 14 S CA 0.825 59.058 58.200 0.056 0.000 1.004 14 S CB -0.862 62.366 63.200 0.048 0.000 0.977 14 S HN 1.101 nan 8.310 nan 0.000 0.427 15 G N -0.079 108.768 108.800 0.079 0.000 3.176 15 G HA2 0.442 4.402 3.960 0.000 0.000 0.272 15 G HA3 0.442 4.402 3.960 0.000 0.000 0.272 15 G C 0.291 175.278 174.900 0.144 0.000 1.349 15 G CA -0.387 44.758 45.100 0.074 0.000 0.953 15 G HN 0.086 nan 8.290 nan 0.000 0.559 16 K N -0.863 119.630 120.400 0.156 0.000 2.052 16 K HA -0.148 4.173 4.320 0.000 0.000 0.215 16 K C 2.237 178.999 176.600 0.270 0.000 1.053 16 K CA 1.506 57.956 56.287 0.272 0.000 0.934 16 K CB -0.453 32.203 32.500 0.261 0.000 0.717 16 K HN 0.301 nan 8.250 nan 0.000 0.450 17 L N 1.893 123.218 121.223 0.170 0.000 1.989 17 L HA -0.189 4.151 4.340 0.000 0.000 0.211 17 L C 2.216 179.160 176.870 0.122 0.000 1.071 17 L CA 1.993 56.907 54.840 0.125 0.000 0.749 17 L CB -1.051 41.058 42.059 0.084 0.000 0.890 17 L HN 0.320 nan 8.230 nan 0.000 0.431 18 E N -1.925 118.354 120.200 0.132 0.000 2.046 18 E HA -0.271 4.079 4.350 0.000 0.000 0.190 18 E C 1.928 178.603 176.600 0.126 0.000 0.982 18 E CA 1.364 57.827 56.400 0.105 0.000 0.800 18 E CB -0.420 29.335 29.700 0.093 0.000 0.756 18 E HN 0.603 nan 8.360 nan 0.000 0.449 19 W N 1.747 123.055 121.300 0.012 0.000 2.355 19 W HA -0.222 4.438 4.660 0.000 0.000 0.309 19 W C 2.736 179.246 176.519 -0.015 0.000 1.206 19 W CA 1.987 59.330 57.345 -0.003 0.000 1.284 19 W CB -0.376 29.081 29.460 -0.005 0.000 1.145 19 W HN -0.060 nan 8.180 nan 0.000 0.502 20 S N 0.122 115.922 115.700 0.167 0.000 2.370 20 S HA -0.229 4.241 4.470 0.000 0.000 0.226 20 S C 2.045 176.544 174.600 -0.169 0.000 1.033 20 S CA 2.029 60.196 58.200 -0.055 0.000 1.011 20 S CB -0.956 62.334 63.200 0.152 0.000 0.852 20 S HN 0.373 nan 8.310 nan 0.000 0.457 21 A N 1.394 124.171 122.820 -0.071 0.000 1.883 21 A HA -0.075 4.245 4.320 0.000 0.000 0.217 21 A C 2.129 179.637 177.584 -0.127 0.000 1.186 21 A CA 1.770 53.765 52.037 -0.070 0.000 0.624 21 A CB -0.845 18.143 19.000 -0.021 0.000 0.822 21 A HN 0.637 nan 8.150 nan 0.000 0.444 22 I N -1.049 119.415 120.570 -0.177 0.000 2.252 22 I HA -0.200 3.970 4.170 0.000 0.000 0.245 22 I C 2.429 178.395 176.117 -0.253 0.000 1.102 22 I CA 1.086 62.273 61.300 -0.188 0.000 1.385 22 I CB -0.301 37.599 38.000 -0.166 0.000 1.064 22 I HN 0.388 nan 8.210 nan 0.000 0.414 23 L N 0.817 121.768 121.223 -0.453 0.000 2.012 23 L HA -0.270 4.070 4.340 0.000 0.000 0.210 23 L C 2.509 179.241 176.870 -0.230 0.000 1.073 23 L CA 1.949 56.525 54.840 -0.441 0.000 0.748 23 L CB -0.760 40.810 42.059 -0.816 0.000 0.891 23 L HN 0.187 nan 8.230 nan 0.000 0.431 24 Q N -0.468 119.210 119.800 -0.203 0.000 2.061 24 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 24 Q C 2.354 178.330 176.000 -0.041 0.000 0.984 24 Q CA 2.483 58.235 55.803 -0.086 0.000 0.846 24 Q CB -0.177 28.522 28.738 -0.066 0.000 0.902 24 Q HN 0.540 nan 8.270 nan 0.000 0.421 25 K N -0.408 119.957 120.400 -0.059 0.000 2.026 25 K HA -0.144 4.176 4.320 0.000 0.000 0.208 25 K C 1.981 178.574 176.600 -0.011 0.000 1.048 25 K CA 1.579 57.849 56.287 -0.029 0.000 0.929 25 K CB -0.066 32.410 32.500 -0.040 0.000 0.713 25 K HN 0.201 nan 8.250 nan 0.000 0.439 26 M N 0.185 119.765 119.600 -0.033 0.000 2.117 26 M HA -0.136 4.344 4.480 0.000 0.000 0.262 26 M C 2.330 178.676 176.300 0.075 0.000 1.065 26 M CA 1.672 56.970 55.300 -0.003 0.000 1.114 26 M CB -0.251 32.335 32.600 -0.023 0.000 1.361 26 M HN 0.332 nan 8.290 nan 0.000 0.408 27 A N -0.841 122.027 122.820 0.081 0.000 1.930 27 A HA -0.129 4.191 4.320 0.000 0.000 0.217 27 A C 2.284 180.036 177.584 0.281 0.000 1.175 27 A CA 2.010 54.153 52.037 0.175 0.000 0.627 27 A CB -0.728 18.311 19.000 0.065 0.000 0.815 27 A HN 0.404 nan 8.150 nan 0.000 0.443 28 S N -0.189 115.608 115.700 0.162 0.000 2.355 28 S HA -0.131 4.339 4.470 0.000 0.000 0.222 28 S C 1.574 176.246 174.600 0.121 0.000 1.031 28 S CA 1.457 59.741 58.200 0.139 0.000 0.993 28 S CB -0.366 62.880 63.200 0.076 0.000 0.859 28 S HN 0.609 nan 8.310 nan 0.000 0.453 29 D N 0.907 121.364 120.400 0.096 0.000 2.224 29 D HA -0.006 4.634 4.640 0.000 0.000 0.205 29 D C 1.701 178.066 176.300 0.107 0.000 0.965 29 D CA 0.318 54.361 54.000 0.071 0.000 0.852 29 D CB -0.292 40.528 40.800 0.034 0.000 0.947 29 D HN 0.208 nan 8.370 nan 0.000 0.494 30 L N -0.381 120.948 121.223 0.178 0.000 2.141 30 L HA 0.100 4.440 4.340 0.000 0.000 0.209 30 L C 1.651 178.675 176.870 0.256 0.000 1.094 30 L CA 1.866 56.842 54.840 0.227 0.000 0.763 30 L CB -0.177 42.104 42.059 0.370 0.000 0.908 30 L HN 0.250 nan 8.230 nan 0.000 0.437 31 G N -3.792 105.140 108.800 0.220 0.000 2.559 31 G HA2 -0.173 3.787 3.960 0.000 0.000 0.202 31 G HA3 -0.173 3.787 3.960 0.000 0.000 0.202 31 G C 0.216 174.979 174.900 -0.229 0.000 0.992 31 G CA -0.267 44.845 45.100 0.020 0.000 0.764 31 G HN 0.136 nan 8.290 nan 0.000 0.525 32 F N 1.490 121.514 119.950 0.124 0.000 2.375 32 F HA 0.582 5.109 4.527 0.000 0.000 0.313 32 F C 1.751 177.566 175.800 0.026 0.000 1.176 32 F CA 0.618 58.658 58.000 0.066 0.000 1.142 32 F CB 1.520 40.603 39.000 0.139 0.000 1.275 32 F HN 0.153 nan 8.300 nan 0.000 0.544 33 S N -0.401 115.451 115.700 0.254 0.000 3.393 33 S HA 0.261 4.731 4.470 0.000 0.000 0.209 33 S C 0.239 174.952 174.600 0.187 0.000 0.897 33 S CA -0.316 57.978 58.200 0.156 0.000 0.825 33 S CB 0.015 63.261 63.200 0.078 0.000 0.898 33 S HN 0.303 nan 8.310 nan 0.000 0.615 34 K N 1.776 122.308 120.400 0.219 0.000 2.185 34 K HA 0.513 4.833 4.320 0.000 0.000 0.271 34 K C -0.572 176.280 176.600 0.419 0.000 1.013 34 K CA -0.267 56.191 56.287 0.285 0.000 0.943 34 K CB 1.212 33.812 32.500 0.166 0.000 0.998 34 K HN 0.645 nan 8.250 nan 0.000 0.468 35 I N 2.385 123.243 120.570 0.480 0.000 2.644 35 I HA 0.349 4.520 4.170 0.000 0.000 0.291 35 I C -2.009 174.103 176.117 -0.008 0.000 1.180 35 I CA -0.959 60.505 61.300 0.272 0.000 1.040 35 I CB 1.642 39.717 38.000 0.125 0.000 1.255 35 I HN 0.542 nan 8.210 nan 0.000 0.422 36 L N 7.780 128.891 121.223 -0.188 0.000 2.438 36 L HA 0.554 4.894 4.340 0.000 0.000 0.270 36 L C -2.023 174.797 176.870 -0.084 0.000 0.972 36 L CA -0.512 54.089 54.840 -0.399 0.000 0.831 36 L CB 1.927 43.410 42.059 -0.960 0.000 1.273 36 L HN 0.642 nan 8.230 nan 0.000 0.405 37 F N 4.518 124.387 119.950 -0.134 0.000 2.402 37 F HA 0.791 5.318 4.527 0.000 0.000 0.355 37 F C 0.180 175.977 175.800 -0.005 0.000 1.123 37 F CA -0.397 57.602 58.000 -0.003 0.000 1.021 37 F CB 1.424 40.505 39.000 0.135 0.000 1.160 37 F HN 0.429 nan 8.300 nan 0.000 0.451 38 G N 6.128 114.657 108.800 -0.451 0.000 2.452 38 G HA2 0.651 4.611 3.960 0.000 0.000 0.324 38 G HA3 0.651 4.611 3.960 0.000 0.000 0.324 38 G C -2.416 172.230 174.900 -0.425 0.000 1.214 38 G CA -0.724 44.199 45.100 -0.295 0.000 0.947 38 G HN 0.665 nan 8.290 nan 0.000 0.478 39 L N 1.392 122.538 121.223 -0.129 0.000 2.543 39 L HA 0.598 4.939 4.340 0.000 0.000 0.265 39 L C -1.151 175.715 176.870 -0.007 0.000 0.945 39 L CA -0.437 54.346 54.840 -0.095 0.000 0.869 39 L CB 1.941 44.008 42.059 0.013 0.000 1.294 39 L HN 0.478 nan 8.230 nan 0.000 0.405 40 L N 6.466 127.647 121.223 -0.069 0.000 2.334 40 L HA 0.716 5.056 4.340 0.000 0.000 0.276 40 L C -2.072 174.752 176.870 -0.077 0.000 1.014 40 L CA -1.673 53.118 54.840 -0.081 0.000 0.815 40 L CB 2.072 44.039 42.059 -0.154 0.000 1.268 40 L HN 0.472 nan 8.230 nan 0.000 0.428 41 P HA 0.063 nan 4.420 nan 0.000 0.275 41 P C -1.137 176.125 177.300 -0.064 0.000 1.266 41 P CA -0.694 62.367 63.100 -0.066 0.000 0.793 41 P CB 0.699 32.361 31.700 -0.063 0.000 1.074 42 K N 0.591 120.962 120.400 -0.050 0.000 2.485 42 K HA -0.069 4.251 4.320 0.000 0.000 0.277 42 K C 0.056 176.629 176.600 -0.045 0.000 0.990 42 K CA 0.635 56.898 56.287 -0.039 0.000 0.994 42 K CB -0.532 31.951 32.500 -0.028 0.000 0.906 42 K HN 0.391 nan 8.250 nan 0.000 0.488 43 D N 0.380 120.755 120.400 -0.041 0.000 3.006 43 D HA -0.170 4.470 4.640 0.000 0.000 0.205 43 D C -0.696 175.565 176.300 -0.064 0.000 1.075 43 D CA 1.338 55.312 54.000 -0.043 0.000 1.000 43 D CB -1.246 39.533 40.800 -0.035 0.000 1.097 43 D HN 0.458 nan 8.370 nan 0.000 0.426 44 S N -0.809 114.835 115.700 -0.092 0.000 2.617 44 S HA 0.533 5.003 4.470 0.000 0.000 0.283 44 S C 0.595 175.064 174.600 -0.219 0.000 1.189 44 S CA -0.047 58.072 58.200 -0.134 0.000 1.036 44 S CB 2.102 65.222 63.200 -0.133 0.000 1.014 44 S HN 0.088 nan 8.310 nan 0.000 0.522 45 Q N 1.120 120.757 119.800 -0.272 0.000 2.073 45 Q HA 0.282 4.622 4.340 0.000 0.000 0.215 45 Q C -1.188 174.517 176.000 -0.492 0.000 0.776 45 Q CA -0.080 55.483 55.803 -0.399 0.000 1.008 45 Q CB 0.621 29.274 28.738 -0.142 0.000 1.196 45 Q HN 0.665 nan 8.270 nan 0.000 0.458 46 D N -0.164 120.023 120.400 -0.355 0.000 2.631 46 D HA 0.041 4.681 4.640 0.000 0.000 0.227 46 D C 0.128 176.322 176.300 -0.177 0.000 1.146 46 D CA -0.096 53.789 54.000 -0.192 0.000 1.009 46 D CB -0.122 40.617 40.800 -0.102 0.000 1.057 46 D HN 0.177 nan 8.370 nan 0.000 0.509 47 Y N 1.079 121.381 120.300 0.004 0.000 2.207 47 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 47 Y C 2.119 178.024 175.900 0.008 0.000 1.156 47 Y CA 1.059 59.166 58.100 0.012 0.000 1.182 47 Y CB -0.105 38.385 38.460 0.049 0.000 0.979 47 Y HN 0.371 nan 8.280 nan 0.000 0.521 48 E N -0.303 119.988 120.200 0.151 0.000 2.396 48 E HA -0.163 4.187 4.350 0.000 0.000 0.200 48 E C 0.351 176.974 176.600 0.038 0.000 1.023 48 E CA 0.941 57.390 56.400 0.082 0.000 0.857 48 E CB -0.221 29.511 29.700 0.054 0.000 0.775 48 E HN 0.567 nan 8.360 nan 0.000 0.525 49 N N -0.173 118.541 118.700 0.024 0.000 2.377 49 N HA 0.172 4.912 4.740 0.000 0.000 0.259 49 N C -0.407 175.113 175.510 0.018 0.000 1.332 49 N CA 0.022 53.080 53.050 0.014 0.000 0.877 49 N CB 1.102 39.591 38.487 0.002 0.000 1.299 49 N HN -0.011 nan 8.380 nan 0.000 0.501 50 A N 0.559 123.391 122.820 0.020 0.000 2.386 50 A HA 0.264 4.584 4.320 0.000 0.000 0.246 50 A C -0.161 177.478 177.584 0.091 0.000 1.089 50 A CA -0.214 51.844 52.037 0.036 0.000 0.790 50 A CB 0.085 19.102 19.000 0.027 0.000 1.042 50 A HN 0.290 nan 8.150 nan 0.000 0.497 51 F N 1.041 120.983 119.950 -0.013 0.000 2.472 51 F HA 0.569 5.097 4.527 0.000 0.000 0.364 51 F C -0.351 175.486 175.800 0.061 0.000 1.090 51 F CA -0.212 57.806 58.000 0.030 0.000 1.188 51 F CB 0.132 39.157 39.000 0.041 0.000 1.105 51 F HN 0.319 nan 8.300 nan 0.000 0.536 52 I N 7.471 127.773 120.570 -0.446 0.000 2.533 52 I HA 0.467 4.638 4.170 0.000 0.000 0.290 52 I C -1.015 174.878 176.117 -0.375 0.000 1.056 52 I CA -0.880 60.234 61.300 -0.309 0.000 1.057 52 I CB 2.018 39.906 38.000 -0.187 0.000 1.240 52 I HN 0.557 nan 8.210 nan 0.000 0.423 53 V N 2.546 122.354 119.914 -0.178 0.000 3.160 53 V HA 1.122 5.242 4.120 0.000 0.000 0.310 53 V C -0.056 176.018 176.094 -0.032 0.000 1.181 53 V CA -0.100 62.144 62.300 -0.094 0.000 1.047 53 V CB 1.316 33.131 31.823 -0.013 0.000 1.068 53 V HN 1.092 nan 8.190 nan 0.000 0.441 54 G N 1.967 110.758 108.800 -0.016 0.000 2.318 54 G HA2 0.064 4.024 3.960 0.000 0.000 0.367 54 G HA3 0.064 4.024 3.960 0.000 0.000 0.367 54 G C -0.394 174.548 174.900 0.069 0.000 1.260 54 G CA 0.143 45.250 45.100 0.011 0.000 1.055 54 G HN 1.928 nan 8.290 nan 0.000 0.484 55 N N -1.587 117.211 118.700 0.164 0.000 2.171 55 N HA 0.182 4.922 4.740 0.000 0.000 0.212 55 N C 0.219 175.907 175.510 0.296 0.000 1.184 55 N CA -0.343 52.822 53.050 0.191 0.000 0.888 55 N CB 0.043 38.621 38.487 0.152 0.000 1.038 55 N HN 0.478 nan 8.380 nan 0.000 0.517 56 Y N 3.180 123.546 120.300 0.109 0.000 2.954 56 Y HA -0.000 4.550 4.550 0.000 0.000 0.351 56 Y C -1.538 174.452 175.900 0.151 0.000 1.282 56 Y CA -1.575 56.623 58.100 0.162 0.000 1.614 56 Y CB -0.648 37.940 38.460 0.214 0.000 1.183 56 Y HN 0.125 nan 8.280 nan 0.000 0.566 57 P HA -0.027 nan 4.420 nan 0.000 0.264 57 P C 0.140 177.578 177.300 0.230 0.000 1.183 57 P CA 0.489 63.704 63.100 0.192 0.000 0.763 57 P CB 0.877 32.661 31.700 0.139 0.000 0.807 58 A N 3.797 126.710 122.820 0.155 0.000 2.015 58 A HA -0.050 4.270 4.320 0.000 0.000 0.219 58 A C 2.206 179.871 177.584 0.134 0.000 1.163 58 A CA 1.714 53.826 52.037 0.125 0.000 0.646 58 A CB -1.213 17.835 19.000 0.081 0.000 0.806 58 A HN 0.575 nan 8.150 nan 0.000 0.448 59 A N -0.638 122.270 122.820 0.147 0.000 1.873 59 A HA -0.248 4.073 4.320 0.000 0.000 0.218 59 A C 2.147 179.881 177.584 0.250 0.000 1.193 59 A CA 1.516 53.645 52.037 0.154 0.000 0.629 59 A CB -1.094 17.980 19.000 0.123 0.000 0.826 59 A HN 0.900 nan 8.150 nan 0.000 0.447 60 W N 0.614 121.978 121.300 0.107 0.000 2.374 60 W HA -0.162 4.498 4.660 0.000 0.000 0.288 60 W C 2.155 178.825 176.519 0.251 0.000 1.218 60 W CA 1.501 58.952 57.345 0.175 0.000 1.245 60 W CB -0.160 29.355 29.460 0.092 0.000 1.126 60 W HN 0.334 nan 8.180 nan 0.000 0.545 61 R N 0.207 120.728 120.500 0.035 0.000 2.090 61 R HA -0.167 4.173 4.340 0.000 0.000 0.228 61 R C 2.214 178.478 176.300 -0.059 0.000 1.110 61 R CA 1.746 57.788 56.100 -0.097 0.000 0.973 61 R CB -0.596 29.705 30.300 0.002 0.000 0.869 61 R HN 0.245 nan 8.270 nan 0.000 0.440 62 E N -0.203 120.008 120.200 0.019 0.000 2.152 62 E HA -0.212 4.138 4.350 0.000 0.000 0.192 62 E C 1.765 178.391 176.600 0.043 0.000 0.983 62 E CA 0.918 57.336 56.400 0.031 0.000 0.818 62 E CB 0.075 29.805 29.700 0.050 0.000 0.758 62 E HN 0.319 nan 8.360 nan 0.000 0.467 63 H N -0.418 118.620 119.070 -0.053 0.000 2.299 63 H HA -0.178 4.378 4.556 0.000 0.000 0.302 63 H C 1.768 176.975 175.328 -0.202 0.000 1.078 63 H CA 2.175 58.176 56.048 -0.078 0.000 1.323 63 H CB -0.714 29.076 29.762 0.047 0.000 1.381 63 H HN 0.305 nan 8.280 nan 0.000 0.498 64 Y N 1.290 121.279 120.300 -0.517 0.000 2.081 64 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 64 Y C 2.174 177.840 175.900 -0.390 0.000 1.163 64 Y CA 1.989 59.780 58.100 -0.514 0.000 1.135 64 Y CB -0.230 37.905 38.460 -0.541 0.000 0.970 64 Y HN 0.300 nan 8.280 nan 0.000 0.498 65 D N 0.003 120.448 120.400 0.076 0.000 2.108 65 D HA -0.228 4.412 4.640 0.000 0.000 0.190 65 D C 2.266 178.492 176.300 -0.123 0.000 0.995 65 D CA 1.848 55.858 54.000 0.017 0.000 0.834 65 D CB -0.508 40.303 40.800 0.018 0.000 0.967 65 D HN 0.349 nan 8.370 nan 0.000 0.446 66 R N 0.356 120.772 120.500 -0.140 0.000 2.103 66 R HA -0.091 4.249 4.340 0.000 0.000 0.242 66 R C 2.152 178.290 176.300 -0.269 0.000 1.142 66 R CA 1.524 57.535 56.100 -0.147 0.000 0.960 66 R CB -0.249 30.012 30.300 -0.064 0.000 0.858 66 R HN 0.131 nan 8.270 nan 0.000 0.439 67 A N -0.381 122.118 122.820 -0.536 0.000 2.206 67 A HA 0.170 4.490 4.320 0.000 0.000 0.211 67 A C 1.242 178.420 177.584 -0.677 0.000 1.158 67 A CA 0.741 52.326 52.037 -0.753 0.000 0.761 67 A CB -0.184 17.919 19.000 -1.496 0.000 0.801 67 A HN 0.471 nan 8.150 nan 0.000 0.473 68 G N -1.682 106.800 108.800 -0.530 0.000 2.272 68 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 68 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 68 G C 0.344 174.980 174.900 -0.441 0.000 1.067 68 G CA 0.452 45.338 45.100 -0.357 0.000 0.902 68 G HN 0.383 nan 8.290 nan 0.000 0.500 69 Y N -0.416 119.427 120.300 -0.761 0.000 2.483 69 Y HA 0.056 4.607 4.550 0.001 0.000 0.291 69 Y C 2.942 178.233 175.900 -1.014 0.000 1.143 69 Y CA 1.102 58.543 58.100 -1.099 0.000 1.289 69 Y CB -0.696 36.838 38.460 -1.543 0.000 0.983 69 Y HN 0.555 nan 8.280 nan 0.000 0.556 70 A N 0.379 122.854 122.820 -0.575 0.000 1.948 70 A HA -0.220 4.100 4.320 0.000 0.000 0.220 70 A C 2.237 179.605 177.584 -0.360 0.000 1.177 70 A CA 1.560 53.389 52.037 -0.347 0.000 0.636 70 A CB -0.310 18.542 19.000 -0.246 0.000 0.815 70 A HN 0.217 nan 8.150 nan 0.000 0.449 71 R N -0.791 119.553 120.500 -0.259 0.000 2.276 71 R HA 0.109 4.449 4.340 0.000 0.000 0.203 71 R C 1.518 177.698 176.300 -0.199 0.000 1.017 71 R CA 0.943 56.934 56.100 -0.181 0.000 1.010 71 R CB -0.912 29.322 30.300 -0.110 0.000 0.900 71 R HN 0.475 nan 8.270 nan 0.000 0.469 72 V N 0.328 120.066 119.914 -0.293 0.000 2.908 72 V HA -0.006 4.115 4.120 0.000 0.000 0.240 72 V C 0.499 176.336 176.094 -0.428 0.000 1.117 72 V CA -0.032 62.083 62.300 -0.310 0.000 1.133 72 V CB -0.068 31.582 31.823 -0.289 0.000 0.857 72 V HN 0.119 nan 8.190 nan 0.000 0.478 73 D N 2.522 122.524 120.400 -0.663 0.000 2.479 73 D HA -0.015 4.625 4.640 0.000 0.000 0.257 73 D C -1.265 174.900 176.300 -0.225 0.000 1.230 73 D CA -1.451 52.170 54.000 -0.631 0.000 0.912 73 D CB 1.529 42.034 40.800 -0.491 0.000 1.130 73 D HN 0.186 nan 8.370 nan 0.000 0.515 74 P HA -0.153 nan 4.420 nan 0.000 0.222 74 P C 1.177 178.466 177.300 -0.017 0.000 1.147 74 P CA 1.138 64.181 63.100 -0.095 0.000 0.790 74 P CB -0.074 31.511 31.700 -0.191 0.000 0.780 75 T N -2.938 111.628 114.554 0.021 0.000 2.904 75 T HA -0.041 4.309 4.350 0.000 0.000 0.267 75 T C 1.955 176.718 174.700 0.105 0.000 1.059 75 T CA 0.822 62.984 62.100 0.104 0.000 1.137 75 T CB -1.366 67.598 68.868 0.160 0.000 0.879 75 T HN -0.121 nan 8.240 nan 0.000 0.467 76 V N 2.909 122.834 119.914 0.018 0.000 2.295 76 V HA -0.172 3.948 4.120 0.000 0.000 0.246 76 V C 3.256 179.345 176.094 -0.009 0.000 1.049 76 V CA 2.164 64.435 62.300 -0.048 0.000 1.024 76 V CB -1.058 30.617 31.823 -0.246 0.000 0.648 76 V HN 0.789 nan 8.190 nan 0.000 0.447 77 S N -0.623 115.069 115.700 -0.013 0.000 2.382 77 S HA -0.309 4.161 4.470 0.000 0.000 0.228 77 S C 2.022 176.658 174.600 0.062 0.000 1.027 77 S CA 1.702 59.913 58.200 0.019 0.000 0.991 77 S CB -0.888 62.311 63.200 -0.001 0.000 0.823 77 S HN 0.757 nan 8.310 nan 0.000 0.469 78 H N 0.975 120.050 119.070 0.009 0.000 2.289 78 H HA -0.142 4.414 4.556 0.000 0.000 0.296 78 H C 2.068 177.434 175.328 0.063 0.000 1.091 78 H CA 2.125 58.192 56.048 0.032 0.000 1.274 78 H CB -0.712 29.069 29.762 0.032 0.000 1.364 78 H HN 0.509 nan 8.280 nan 0.000 0.490 79 C N 0.368 119.690 119.300 0.037 0.000 2.403 79 C HA -0.126 4.334 4.460 0.000 0.000 0.279 79 C C 2.931 177.986 174.990 0.109 0.000 1.269 79 C CA 1.565 60.603 59.018 0.034 0.000 1.774 79 C CB -1.257 26.511 27.740 0.046 0.000 1.993 79 C HN 0.632 nan 8.230 nan 0.000 0.496 80 T N -0.108 114.494 114.554 0.081 0.000 3.035 80 T HA -0.101 4.249 4.350 0.000 0.000 0.268 80 T C 1.600 176.318 174.700 0.030 0.000 1.109 80 T CA 1.251 63.416 62.100 0.109 0.000 1.119 80 T CB -0.146 68.775 68.868 0.089 0.000 0.900 80 T HN 0.707 nan 8.240 nan 0.000 0.503 81 Q N -0.650 119.115 119.800 -0.059 0.000 2.214 81 Q HA 0.366 4.707 4.340 0.000 0.000 0.229 81 Q C 0.270 176.171 176.000 -0.166 0.000 0.835 81 Q CA -0.144 55.599 55.803 -0.099 0.000 0.953 81 Q CB 1.106 29.801 28.738 -0.072 0.000 1.131 81 Q HN 0.156 nan 8.270 nan 0.000 0.501 82 S N -0.337 115.224 115.700 -0.232 0.000 2.579 82 S HA 0.341 4.811 4.470 0.000 0.000 0.272 82 S C 0.025 174.569 174.600 -0.094 0.000 1.141 82 S CA -0.681 57.384 58.200 -0.225 0.000 0.843 82 S CB 1.900 64.859 63.200 -0.402 0.000 1.122 82 S HN 0.065 nan 8.310 nan 0.000 0.468 83 V N 1.380 121.286 119.914 -0.014 0.000 3.621 83 V HA 0.532 4.652 4.120 0.000 0.000 0.285 83 V C 0.031 176.205 176.094 0.135 0.000 1.346 83 V CA 0.075 62.438 62.300 0.104 0.000 1.104 83 V CB -0.740 31.149 31.823 0.109 0.000 0.913 83 V HN 0.553 nan 8.190 nan 0.000 0.432 84 L N 2.713 124.032 121.223 0.160 0.000 2.325 84 L HA 0.539 4.879 4.340 0.000 0.000 0.279 84 L C -2.160 174.823 176.870 0.187 0.000 1.054 84 L CA -2.072 52.909 54.840 0.235 0.000 0.804 84 L CB 1.712 43.958 42.059 0.311 0.000 1.200 84 L HN 0.011 nan 8.230 nan 0.000 0.436 85 P HA 0.032 nan 4.420 nan 0.000 0.267 85 P C -0.805 176.375 177.300 -0.200 0.000 1.200 85 P CA 0.100 63.046 63.100 -0.256 0.000 0.772 85 P CB 1.205 32.545 31.700 -0.601 0.000 0.855 86 I N 2.537 122.915 120.570 -0.319 0.000 2.362 86 I HA 0.363 4.533 4.170 0.000 0.000 0.289 86 I C -0.741 175.227 176.117 -0.249 0.000 0.994 86 I CA -1.196 59.907 61.300 -0.329 0.000 1.158 86 I CB 0.378 38.058 38.000 -0.534 0.000 1.315 86 I HN 0.055 nan 8.210 nan 0.000 0.451 87 F N 6.447 126.386 119.950 -0.019 0.000 2.384 87 F HA 0.287 4.815 4.527 0.000 0.000 0.338 87 F C -0.331 175.572 175.800 0.171 0.000 1.103 87 F CA -0.313 57.682 58.000 -0.009 0.000 1.157 87 F CB 0.624 39.628 39.000 0.007 0.000 1.167 87 F HN 0.380 nan 8.300 nan 0.000 0.529 88 W N 3.934 125.381 121.300 0.245 0.000 2.585 88 W HA 0.293 4.953 4.660 0.001 0.000 0.337 88 W C -0.160 176.514 176.519 0.259 0.000 1.226 88 W CA -0.860 56.617 57.345 0.219 0.000 1.463 88 W CB -0.710 28.923 29.460 0.287 0.000 1.458 88 W HN 0.418 nan 8.180 nan 0.000 0.458 89 E N 3.091 123.500 120.200 0.350 0.000 2.336 89 E HA 0.262 4.612 4.350 0.000 0.000 0.267 89 E C -1.820 174.860 176.600 0.133 0.000 0.906 89 E CA -2.018 54.529 56.400 0.246 0.000 0.781 89 E CB 1.612 31.408 29.700 0.159 0.000 1.261 89 E HN -0.106 nan 8.360 nan 0.000 0.436 90 P HA -0.211 nan 4.420 nan 0.000 0.217 90 P C 1.323 178.621 177.300 -0.004 0.000 1.148 90 P CA 1.754 64.784 63.100 -0.117 0.000 0.834 90 P CB 0.154 31.814 31.700 -0.067 0.000 0.783 91 S N -0.690 115.015 115.700 0.009 0.000 2.522 91 S HA -0.083 4.387 4.470 0.000 0.000 0.227 91 S C 1.819 176.394 174.600 -0.043 0.000 0.986 91 S CA 0.571 58.777 58.200 0.010 0.000 0.929 91 S CB -1.500 61.711 63.200 0.019 0.000 0.769 91 S HN 0.341 nan 8.310 nan 0.000 0.529 92 I N -2.436 118.044 120.570 -0.150 0.000 2.830 92 I HA 0.191 4.361 4.170 0.000 0.000 0.263 92 I C -0.332 175.581 176.117 -0.340 0.000 1.230 92 I CA 0.061 61.198 61.300 -0.272 0.000 1.480 92 I CB -0.442 37.338 38.000 -0.366 0.000 1.095 92 I HN 0.063 nan 8.210 nan 0.000 0.455 93 Y N 2.870 123.135 120.300 -0.058 0.000 2.385 93 Y HA 0.393 4.943 4.550 0.000 0.000 0.341 93 Y C 0.998 176.828 175.900 -0.117 0.000 0.965 93 Y CA -0.642 57.423 58.100 -0.059 0.000 1.180 93 Y CB 0.944 39.376 38.460 -0.046 0.000 1.139 93 Y HN 0.100 nan 8.280 nan 0.000 0.502 94 Q N 0.892 120.640 119.800 -0.087 0.000 2.580 94 Q HA 0.086 4.426 4.340 0.000 0.000 0.239 94 Q C 0.606 176.424 176.000 -0.302 0.000 0.873 94 Q CA 0.480 56.191 55.803 -0.154 0.000 0.951 94 Q CB -0.014 28.680 28.738 -0.073 0.000 1.172 94 Q HN 0.696 nan 8.270 nan 0.000 0.616 95 T N -0.626 113.783 114.554 -0.241 0.000 2.828 95 T HA 0.287 4.637 4.350 0.000 0.000 0.290 95 T C 0.972 175.487 174.700 -0.307 0.000 1.019 95 T CA -0.487 61.498 62.100 -0.191 0.000 1.031 95 T CB 1.869 70.679 68.868 -0.096 0.000 1.001 95 T HN 0.067 nan 8.240 nan 0.000 0.531 96 R N 0.172 120.597 120.500 -0.124 0.000 2.096 96 R HA -0.084 4.256 4.340 0.000 0.000 0.235 96 R C 2.230 178.556 176.300 0.043 0.000 1.127 96 R CA 1.294 57.400 56.100 0.009 0.000 0.968 96 R CB -0.232 30.116 30.300 0.080 0.000 0.861 96 R HN 0.588 nan 8.270 nan 0.000 0.440 97 K N 0.697 121.108 120.400 0.017 0.000 2.057 97 K HA -0.146 4.174 4.320 0.000 0.000 0.207 97 K C 1.919 178.557 176.600 0.063 0.000 1.049 97 K CA 1.650 57.969 56.287 0.054 0.000 0.931 97 K CB -0.019 32.499 32.500 0.030 0.000 0.714 97 K HN 0.248 nan 8.250 nan 0.000 0.440 98 Q N -1.012 118.794 119.800 0.011 0.000 2.124 98 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 98 Q C 1.924 178.063 176.000 0.233 0.000 0.977 98 Q CA 1.347 57.216 55.803 0.110 0.000 0.850 98 Q CB -0.202 28.579 28.738 0.072 0.000 0.901 98 Q HN 0.456 nan 8.270 nan 0.000 0.429 99 H N 0.929 120.092 119.070 0.154 0.000 2.290 99 H HA -0.108 4.448 4.556 0.000 0.000 0.298 99 H C 1.897 177.285 175.328 0.098 0.000 1.087 99 H CA 1.345 57.467 56.048 0.123 0.000 1.291 99 H CB -0.184 29.638 29.762 0.099 0.000 1.369 99 H HN 0.353 nan 8.280 nan 0.000 0.492 100 E N -0.248 120.086 120.200 0.222 0.000 2.097 100 E HA -0.196 4.154 4.350 0.000 0.000 0.196 100 E C 2.068 178.717 176.600 0.083 0.000 1.000 100 E CA 1.102 57.587 56.400 0.143 0.000 0.804 100 E CB -0.292 29.509 29.700 0.169 0.000 0.740 100 E HN 0.335 nan 8.360 nan 0.000 0.454 101 F N 0.773 120.645 119.950 -0.130 0.000 2.186 101 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 101 F C 1.991 177.654 175.800 -0.229 0.000 1.090 101 F CA 0.915 58.704 58.000 -0.352 0.000 1.307 101 F CB -0.311 38.344 39.000 -0.574 0.000 1.019 101 F HN -0.043 nan 8.300 nan 0.000 0.489 102 F N 2.091 121.706 119.950 -0.557 0.000 2.065 102 F HA -0.215 4.312 4.527 0.000 0.000 0.298 102 F C 2.236 177.675 175.800 -0.602 0.000 1.112 102 F CA 2.337 59.792 58.000 -0.908 0.000 1.212 102 F CB -1.007 37.365 39.000 -1.048 0.000 0.975 102 F HN 0.157 nan 8.300 nan 0.000 0.476 103 E N 0.004 119.888 120.200 -0.527 0.000 2.049 103 E HA -0.272 4.078 4.350 0.000 0.000 0.198 103 E C 2.083 178.395 176.600 -0.481 0.000 1.007 103 E CA 1.940 58.036 56.400 -0.506 0.000 0.809 103 E CB -0.494 29.073 29.700 -0.222 0.000 0.749 103 E HN 0.610 nan 8.360 nan 0.000 0.450 104 E N 0.832 120.823 120.200 -0.348 0.000 2.072 104 E HA -0.154 4.196 4.350 0.000 0.000 0.191 104 E C 2.181 178.327 176.600 -0.757 0.000 0.985 104 E CA 0.766 56.990 56.400 -0.294 0.000 0.801 104 E CB -0.177 29.627 29.700 0.172 0.000 0.750 104 E HN 0.257 nan 8.360 nan 0.000 0.452 105 A N 1.452 123.664 122.820 -1.013 0.000 1.873 105 A HA -0.274 4.047 4.320 0.000 0.000 0.218 105 A C 2.395 179.401 177.584 -0.963 0.000 1.193 105 A CA 2.214 53.486 52.037 -1.275 0.000 0.629 105 A CB -0.767 17.602 19.000 -1.053 0.000 0.826 105 A HN 0.189 nan 8.150 nan 0.000 0.447 106 S N 0.171 115.372 115.700 -0.832 0.000 2.353 106 S HA -0.091 4.379 4.470 0.000 0.000 0.222 106 S C 2.317 176.596 174.600 -0.536 0.000 1.035 106 S CA 1.389 59.181 58.200 -0.680 0.000 1.025 106 S CB -0.774 61.943 63.200 -0.804 0.000 0.902 106 S HN 0.920 nan 8.310 nan 0.000 0.440 107 A N 1.381 123.901 122.820 -0.499 0.000 2.032 107 A HA 0.033 4.353 4.320 0.000 0.000 0.221 107 A C 2.129 179.487 177.584 -0.378 0.000 1.165 107 A CA 1.714 53.530 52.037 -0.368 0.000 0.645 107 A CB -0.830 17.994 19.000 -0.295 0.000 0.807 107 A HN 0.572 nan 8.150 nan 0.000 0.453 108 A N -2.112 120.371 122.820 -0.561 0.000 2.251 108 A HA 0.430 4.750 4.320 0.000 0.000 0.209 108 A C 1.717 178.994 177.584 -0.510 0.000 1.187 108 A CA 1.110 52.794 52.037 -0.587 0.000 0.823 108 A CB -0.821 17.528 19.000 -1.085 0.000 0.846 108 A HN 1.910 nan 8.150 nan 0.000 0.486 109 G N -1.100 107.432 108.800 -0.447 0.000 2.132 109 G HA2 -0.194 3.766 3.960 0.000 0.000 0.234 109 G HA3 -0.194 3.766 3.960 0.000 0.000 0.234 109 G C 0.011 174.741 174.900 -0.283 0.000 0.989 109 G CA 0.178 45.089 45.100 -0.314 0.000 0.676 109 G HN 0.485 nan 8.290 nan 0.000 0.522 110 L N 1.359 122.336 121.223 -0.410 0.000 2.352 110 L HA 0.517 4.858 4.340 0.000 0.000 0.272 110 L C 1.600 178.391 176.870 -0.131 0.000 1.109 110 L CA -0.199 54.495 54.840 -0.243 0.000 0.952 110 L CB 0.964 42.707 42.059 -0.527 0.000 1.314 110 L HN 0.278 nan 8.230 nan 0.000 0.427 111 V N 0.381 120.304 119.914 0.014 0.000 2.854 111 V HA 0.259 4.380 4.120 0.000 0.000 0.236 111 V C 0.096 176.275 176.094 0.142 0.000 1.157 111 V CA 0.286 62.538 62.300 -0.081 0.000 1.187 111 V CB 0.147 31.714 31.823 -0.426 0.000 0.949 111 V HN 0.335 nan 8.190 nan 0.000 0.488 112 Y N 1.425 121.947 120.300 0.370 0.000 2.360 112 Y HA 0.924 5.474 4.550 0.001 0.000 0.337 112 Y C 0.710 176.670 175.900 0.100 0.000 1.039 112 Y CA -0.154 58.118 58.100 0.286 0.000 1.109 112 Y CB 1.469 40.022 38.460 0.154 0.000 1.201 112 Y HN 0.622 nan 8.280 nan 0.000 0.458 113 G N 1.382 110.131 108.800 -0.085 0.000 2.367 113 G HA2 0.472 4.432 3.960 0.000 0.000 0.272 113 G HA3 0.472 4.432 3.960 0.000 0.000 0.272 113 G C -2.398 171.806 174.900 -1.160 0.000 1.271 113 G CA -0.532 44.097 45.100 -0.785 0.000 0.893 113 G HN 0.738 nan 8.290 nan 0.000 0.485 114 L N -3.039 117.337 121.223 -1.411 0.000 2.622 114 L HA 0.919 5.259 4.340 0.000 0.000 0.258 114 L C -0.527 176.090 176.870 -0.421 0.000 0.996 114 L CA -1.271 52.991 54.840 -0.964 0.000 0.858 114 L CB 0.833 42.363 42.059 -0.882 0.000 1.449 114 L HN 0.645 nan 8.230 nan 0.000 0.411 115 T N 2.772 117.273 114.554 -0.089 0.000 2.792 115 T HA 0.695 5.045 4.350 0.000 0.000 0.280 115 T C -0.156 174.477 174.700 -0.113 0.000 0.990 115 T CA -0.335 61.807 62.100 0.069 0.000 0.960 115 T CB 1.151 70.202 68.868 0.304 0.000 0.939 115 T HN 0.546 nan 8.240 nan 0.000 0.439 116 M N 4.865 124.372 119.600 -0.155 0.000 2.080 116 M HA 0.319 4.799 4.480 0.000 0.000 0.350 116 M C -2.457 173.771 176.300 -0.120 0.000 1.173 116 M CA -2.592 52.579 55.300 -0.216 0.000 1.052 116 M CB 0.977 33.392 32.600 -0.308 0.000 1.577 116 M HN 0.183 nan 8.290 nan 0.000 0.455 117 P HA 0.280 nan 4.420 nan 0.000 0.269 117 P C -1.025 176.198 177.300 -0.129 0.000 1.215 117 P CA -0.101 62.958 63.100 -0.069 0.000 0.780 117 P CB 0.483 32.215 31.700 0.054 0.000 0.898 118 L N 3.231 124.275 121.223 -0.297 0.000 2.381 118 L HA 0.475 4.816 4.340 0.000 0.000 0.274 118 L C 0.046 176.587 176.870 -0.550 0.000 0.988 118 L CA -0.504 54.173 54.840 -0.271 0.000 0.824 118 L CB 1.514 43.460 42.059 -0.188 0.000 1.263 118 L HN 0.403 nan 8.230 nan 0.000 0.410 119 H N 2.604 121.665 119.070 -0.016 0.000 2.991 119 H HA 0.320 4.876 4.556 0.000 0.000 0.304 119 H C 0.075 175.399 175.328 -0.007 0.000 1.040 119 H CA -0.440 55.599 56.048 -0.015 0.000 1.410 119 H CB 2.017 31.770 29.762 -0.015 0.000 1.529 119 H HN 0.820 nan 8.280 nan 0.000 0.509 120 G N 0.664 109.496 108.800 0.054 0.000 2.580 120 G HA2 0.326 4.286 3.960 0.000 0.000 0.278 120 G HA3 0.326 4.286 3.960 0.000 0.000 0.278 120 G C 0.913 175.832 174.900 0.031 0.000 1.212 120 G CA 0.060 45.180 45.100 0.033 0.000 0.939 120 G HN 0.612 nan 8.290 nan 0.000 0.513 121 A N -0.158 122.669 122.820 0.012 0.000 2.067 121 A HA 0.040 4.360 4.320 0.000 0.000 0.219 121 A C 1.869 179.452 177.584 -0.001 0.000 1.158 121 A CA 0.803 52.843 52.037 0.005 0.000 0.661 121 A CB -0.055 18.942 19.000 -0.004 0.000 0.801 121 A HN 0.323 nan 8.150 nan 0.000 0.452 122 R N -0.770 119.725 120.500 -0.008 0.000 2.702 122 R HA 0.303 4.643 4.340 0.000 0.000 0.314 122 R C 1.067 177.360 176.300 -0.012 0.000 1.152 122 R CA -0.190 55.901 56.100 -0.015 0.000 1.097 122 R CB -1.249 29.035 30.300 -0.027 0.000 1.343 122 R HN 0.691 nan 8.270 nan 0.000 0.575 123 G N 0.893 109.695 108.800 0.004 0.000 2.189 123 G HA2 -0.368 3.593 3.960 0.000 0.000 0.267 123 G HA3 -0.368 3.593 3.960 0.000 0.000 0.267 123 G C -0.208 174.694 174.900 0.003 0.000 0.975 123 G CA 0.369 45.476 45.100 0.013 0.000 0.644 123 G HN 0.415 nan 8.290 nan 0.000 0.537 124 E N -0.613 119.578 120.200 -0.014 0.000 2.502 124 E HA 0.399 4.749 4.350 0.000 0.000 0.261 124 E C 0.262 176.823 176.600 -0.066 0.000 0.974 124 E CA 0.108 56.482 56.400 -0.043 0.000 0.936 124 E CB 0.824 30.497 29.700 -0.045 0.000 0.926 124 E HN 0.523 nan 8.360 nan 0.000 0.459 125 L N 2.161 123.321 121.223 -0.105 0.000 2.356 125 L HA 0.788 5.129 4.340 0.000 0.000 0.277 125 L C -0.068 176.678 176.870 -0.207 0.000 0.996 125 L CA 0.076 54.812 54.840 -0.174 0.000 0.822 125 L CB 1.555 43.567 42.059 -0.079 0.000 1.256 125 L HN 0.508 nan 8.230 nan 0.000 0.413 126 G N 2.799 111.413 108.800 -0.311 0.000 2.682 126 G HA2 0.872 4.832 3.960 0.000 0.000 0.303 126 G HA3 0.872 4.832 3.960 0.000 0.000 0.303 126 G C -2.101 172.634 174.900 -0.275 0.000 1.341 126 G CA -0.246 44.680 45.100 -0.289 0.000 0.784 126 G HN 1.055 nan 8.290 nan 0.000 0.497 127 A N -0.904 121.732 122.820 -0.306 0.000 2.517 127 A HA 0.679 4.999 4.320 0.000 0.000 0.297 127 A C -1.847 175.598 177.584 -0.231 0.000 1.050 127 A CA -0.512 51.405 52.037 -0.201 0.000 0.694 127 A CB 1.916 20.865 19.000 -0.086 0.000 1.277 127 A HN 1.577 nan 8.150 nan 0.000 0.400 128 L N 1.921 123.080 121.223 -0.107 0.000 2.276 128 L HA 0.686 5.026 4.340 0.000 0.000 0.286 128 L C -0.297 176.566 176.870 -0.012 0.000 1.024 128 L CA 0.336 55.172 54.840 -0.008 0.000 0.826 128 L CB 1.208 43.307 42.059 0.067 0.000 1.211 128 L HN 0.537 nan 8.230 nan 0.000 0.422 129 S N 5.675 121.406 115.700 0.052 0.000 2.475 129 S HA 0.820 5.290 4.470 0.000 0.000 0.298 129 S C -0.779 173.932 174.600 0.184 0.000 1.119 129 S CA -0.469 57.861 58.200 0.216 0.000 1.085 129 S CB 1.125 64.581 63.200 0.427 0.000 1.028 129 S HN 0.536 nan 8.310 nan 0.000 0.489 130 L N 2.124 123.403 121.223 0.094 0.000 2.516 130 L HA 0.402 4.742 4.340 0.000 0.000 0.267 130 L C -0.129 176.733 176.870 -0.014 0.000 0.957 130 L CA -0.466 54.345 54.840 -0.048 0.000 0.860 130 L CB 2.127 43.774 42.059 -0.686 0.000 1.265 130 L HN 0.489 nan 8.230 nan 0.000 0.403 131 S N 1.299 117.166 115.700 0.278 0.000 2.603 131 S HA 0.613 5.083 4.470 0.000 0.000 0.268 131 S C -0.216 174.576 174.600 0.320 0.000 1.317 131 S CA -0.418 57.947 58.200 0.275 0.000 1.012 131 S CB 1.446 64.840 63.200 0.322 0.000 0.926 131 S HN 0.298 nan 8.310 nan 0.000 0.539 132 V N 2.811 122.854 119.914 0.215 0.000 2.656 132 V HA 0.376 4.496 4.120 0.000 0.000 0.307 132 V C -0.377 175.759 176.094 0.069 0.000 1.051 132 V CA -0.790 61.547 62.300 0.062 0.000 0.893 132 V CB 2.000 33.857 31.823 0.056 0.000 0.999 132 V HN 0.721 nan 8.190 nan 0.000 0.426 133 E N 3.333 123.492 120.200 -0.069 0.000 2.081 133 E HA 0.702 5.052 4.350 0.000 0.000 0.281 133 E C -0.312 176.253 176.600 -0.058 0.000 0.986 133 E CA -0.021 56.365 56.400 -0.023 0.000 0.796 133 E CB 1.854 31.515 29.700 -0.065 0.000 1.085 133 E HN 0.832 nan 8.360 nan 0.000 0.398 134 A N 2.962 125.818 122.820 0.060 0.000 2.594 134 A HA 0.345 4.665 4.320 0.000 0.000 0.295 134 A C 0.223 177.856 177.584 0.081 0.000 1.071 134 A CA -0.610 51.423 52.037 -0.007 0.000 0.685 134 A CB 1.122 20.038 19.000 -0.139 0.000 1.285 134 A HN 0.532 nan 8.150 nan 0.000 0.405 135 E N 0.894 121.106 120.200 0.020 0.000 2.494 135 E HA 0.024 4.374 4.350 0.000 0.000 0.193 135 E C 0.192 176.827 176.600 0.060 0.000 1.074 135 E CA 0.418 56.849 56.400 0.052 0.000 0.867 135 E CB 0.008 29.718 29.700 0.017 0.000 0.924 135 E HN 0.608 nan 8.360 nan 0.000 0.502 136 N N -1.454 117.230 118.700 -0.026 0.000 4.173 136 N HA -0.054 4.686 4.740 0.000 0.000 0.218 136 N C -0.048 175.169 175.510 -0.489 0.000 1.312 136 N CA -0.541 52.451 53.050 -0.096 0.000 0.834 136 N CB 0.482 38.968 38.487 -0.000 0.000 1.467 136 N HN -0.132 nan 8.380 nan 0.000 0.468 137 R N 0.603 120.839 120.500 -0.440 0.000 2.097 137 R HA -0.120 4.220 4.340 0.000 0.000 0.236 137 R C 2.095 178.234 176.300 -0.268 0.000 1.135 137 R CA 2.845 58.675 56.100 -0.451 0.000 0.934 137 R CB -0.839 29.433 30.300 -0.048 0.000 0.846 137 R HN 0.644 nan 8.270 nan 0.000 0.431 138 A N 1.180 123.912 122.820 -0.147 0.000 1.896 138 A HA -0.330 3.990 4.320 0.000 0.000 0.220 138 A C 2.095 179.619 177.584 -0.101 0.000 1.206 138 A CA 2.176 54.154 52.037 -0.099 0.000 0.647 138 A CB -0.979 17.984 19.000 -0.062 0.000 0.828 138 A HN 0.730 nan 8.150 nan 0.000 0.455 139 E N -0.257 119.872 120.200 -0.118 0.000 2.106 139 E HA -0.076 4.274 4.350 0.000 0.000 0.192 139 E C 2.081 178.634 176.600 -0.079 0.000 0.984 139 E CA 1.099 57.448 56.400 -0.085 0.000 0.806 139 E CB -0.309 29.339 29.700 -0.087 0.000 0.750 139 E HN 0.530 nan 8.360 nan 0.000 0.458 140 A N 1.072 123.776 122.820 -0.193 0.000 1.930 140 A HA -0.187 4.133 4.320 0.000 0.000 0.217 140 A C 1.907 179.498 177.584 0.012 0.000 1.175 140 A CA 1.676 53.629 52.037 -0.140 0.000 0.627 140 A CB -0.585 18.176 19.000 -0.397 0.000 0.815 140 A HN 0.273 nan 8.150 nan 0.000 0.443 141 N N -0.492 118.174 118.700 -0.057 0.000 2.171 141 N HA -0.056 4.684 4.740 0.000 0.000 0.184 141 N C 1.835 177.331 175.510 -0.024 0.000 1.021 141 N CA 1.060 54.084 53.050 -0.043 0.000 0.854 141 N CB -0.326 38.101 38.487 -0.099 0.000 0.994 141 N HN 0.430 nan 8.380 nan 0.000 0.426 142 R N -0.362 120.127 120.500 -0.018 0.000 2.096 142 R HA -0.178 4.162 4.340 0.000 0.000 0.240 142 R C 1.994 178.302 176.300 0.012 0.000 1.139 142 R CA 1.514 57.609 56.100 -0.007 0.000 0.952 142 R CB -0.610 29.690 30.300 -0.001 0.000 0.854 142 R HN 0.297 nan 8.270 nan 0.000 0.436 143 F N 1.137 121.040 119.950 -0.079 0.000 2.051 143 F HA -0.187 4.340 4.527 0.000 0.000 0.296 143 F C 2.313 178.071 175.800 -0.069 0.000 1.122 143 F CA 1.601 59.544 58.000 -0.095 0.000 1.201 143 F CB -0.316 38.596 39.000 -0.146 0.000 0.978 143 F HN -0.116 nan 8.300 nan 0.000 0.472 144 M N 0.271 119.806 119.600 -0.108 0.000 2.106 144 M HA -0.263 4.217 4.480 0.000 0.000 0.259 144 M C 2.108 178.374 176.300 -0.057 0.000 1.068 144 M CA 2.058 57.312 55.300 -0.075 0.000 1.100 144 M CB -0.680 32.091 32.600 0.284 0.000 1.351 144 M HN 0.284 nan 8.290 nan 0.000 0.404 145 E N -0.064 120.109 120.200 -0.046 0.000 2.153 145 E HA -0.161 4.189 4.350 0.000 0.000 0.194 145 E C 2.055 178.619 176.600 -0.061 0.000 0.988 145 E CA 1.645 58.032 56.400 -0.021 0.000 0.811 145 E CB -0.113 29.566 29.700 -0.037 0.000 0.746 145 E HN 0.571 nan 8.360 nan 0.000 0.466 146 S N 0.266 115.872 115.700 -0.155 0.000 2.481 146 S HA -0.078 4.392 4.470 0.000 0.000 0.231 146 S C 1.931 176.428 174.600 -0.171 0.000 0.996 146 S CA 1.024 59.130 58.200 -0.157 0.000 0.942 146 S CB 0.051 63.145 63.200 -0.177 0.000 0.768 146 S HN 0.199 nan 8.310 nan 0.000 0.520 147 V N -2.808 116.962 119.914 -0.240 0.000 3.556 147 V HA 0.448 4.568 4.120 0.000 0.000 0.287 147 V C 1.691 177.824 176.094 0.065 0.000 1.422 147 V CA -0.108 62.109 62.300 -0.138 0.000 1.038 147 V CB -0.284 31.351 31.823 -0.314 0.000 0.850 147 V HN 0.282 nan 8.190 nan 0.000 0.437 148 L N 1.708 122.997 121.223 0.110 0.000 2.079 148 L HA 0.062 4.402 4.340 0.000 0.000 0.210 148 L C -0.151 176.917 176.870 0.330 0.000 1.081 148 L CA 2.513 57.513 54.840 0.268 0.000 0.752 148 L CB -1.389 40.865 42.059 0.326 0.000 0.896 148 L HN 0.312 nan 8.230 nan 0.000 0.433 149 P HA -0.037 nan 4.420 nan 0.000 0.220 149 P C 1.575 179.024 177.300 0.248 0.000 1.152 149 P CA 1.186 64.410 63.100 0.208 0.000 0.812 149 P CB 0.003 31.765 31.700 0.103 0.000 0.792 150 T N 0.298 114.989 114.554 0.228 0.000 2.737 150 T HA -0.127 4.223 4.350 0.000 0.000 0.265 150 T C 1.654 176.548 174.700 0.323 0.000 1.038 150 T CA 1.022 63.292 62.100 0.284 0.000 1.144 150 T CB -0.919 68.088 68.868 0.231 0.000 0.866 150 T HN 0.024 nan 8.240 nan 0.000 0.434 151 L N 0.113 121.501 121.223 0.275 0.000 2.131 151 L HA 0.025 4.366 4.340 0.000 0.000 0.210 151 L C 2.124 179.083 176.870 0.149 0.000 1.092 151 L CA 1.512 56.474 54.840 0.204 0.000 0.759 151 L CB -0.653 41.503 42.059 0.162 0.000 0.903 151 L HN 0.364 nan 8.230 nan 0.000 0.435 152 W N -0.057 121.283 121.300 0.066 0.000 2.374 152 W HA -0.192 4.469 4.660 0.001 0.000 0.288 152 W C 2.304 178.819 176.519 -0.007 0.000 1.218 152 W CA 1.774 59.139 57.345 0.033 0.000 1.245 152 W CB -0.223 29.261 29.460 0.040 0.000 1.126 152 W HN 0.280 nan 8.180 nan 0.000 0.545 153 M N -0.654 119.080 119.600 0.223 0.000 2.123 153 M HA -0.219 4.261 4.480 0.000 0.000 0.263 153 M C 2.183 178.375 176.300 -0.180 0.000 1.069 153 M CA 1.168 56.461 55.300 -0.011 0.000 1.133 153 M CB -1.207 31.351 32.600 -0.071 0.000 1.356 153 M HN -0.145 nan 8.290 nan 0.000 0.415 154 L N 1.817 122.969 121.223 -0.118 0.000 2.021 154 L HA -0.254 4.086 4.340 0.000 0.000 0.215 154 L C 2.344 179.257 176.870 0.071 0.000 1.074 154 L CA 2.260 57.124 54.840 0.040 0.000 0.760 154 L CB -0.660 41.567 42.059 0.281 0.000 0.889 154 L HN 0.297 nan 8.230 nan 0.000 0.433 155 K N -1.770 118.653 120.400 0.038 0.000 2.148 155 K HA -0.115 4.205 4.320 0.000 0.000 0.204 155 K C 1.702 178.353 176.600 0.085 0.000 1.050 155 K CA 1.667 57.987 56.287 0.055 0.000 0.942 155 K CB -0.667 31.798 32.500 -0.057 0.000 0.724 155 K HN 0.271 nan 8.250 nan 0.000 0.446 156 D N 0.113 120.524 120.400 0.018 0.000 2.123 156 D HA -0.080 4.560 4.640 0.000 0.000 0.200 156 D C 1.722 177.973 176.300 -0.082 0.000 0.976 156 D CA 1.047 55.023 54.000 -0.040 0.000 0.831 156 D CB -0.280 40.465 40.800 -0.092 0.000 0.974 156 D HN 0.243 nan 8.370 nan 0.000 0.469 157 Y N 1.319 121.578 120.300 -0.070 0.000 2.224 157 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 157 Y C 2.441 178.413 175.900 0.120 0.000 1.146 157 Y CA 1.112 59.206 58.100 -0.009 0.000 1.182 157 Y CB -0.515 37.892 38.460 -0.089 0.000 0.983 157 Y HN -0.076 nan 8.280 nan 0.000 0.524 158 A N -0.199 122.790 122.820 0.281 0.000 1.902 158 A HA -0.193 4.128 4.320 0.000 0.000 0.217 158 A C 2.171 179.984 177.584 0.382 0.000 1.181 158 A CA 1.740 53.965 52.037 0.313 0.000 0.623 158 A CB -1.035 18.079 19.000 0.191 0.000 0.818 158 A HN 0.431 nan 8.150 nan 0.000 0.443 159 L N -0.567 120.860 121.223 0.340 0.000 2.027 159 L HA -0.143 4.197 4.340 0.000 0.000 0.206 159 L C 2.393 179.365 176.870 0.170 0.000 1.074 159 L CA 2.775 57.808 54.840 0.321 0.000 0.745 159 L CB -0.854 41.315 42.059 0.184 0.000 0.898 159 L HN 0.452 nan 8.230 nan 0.000 0.433 160 Q N -0.515 119.347 119.800 0.104 0.000 2.123 160 Q HA -0.127 4.213 4.340 0.000 0.000 0.199 160 Q C 2.296 178.312 176.000 0.027 0.000 0.966 160 Q CA 2.018 57.846 55.803 0.040 0.000 0.845 160 Q CB -0.225 28.514 28.738 0.002 0.000 0.907 160 Q HN 0.761 nan 8.270 nan 0.000 0.439 161 S N -1.584 114.170 115.700 0.090 0.000 2.377 161 S HA 0.053 4.523 4.470 0.000 0.000 0.223 161 S C 2.104 176.506 174.600 -0.329 0.000 1.030 161 S CA 0.595 58.802 58.200 0.012 0.000 0.970 161 S CB -0.975 62.384 63.200 0.265 0.000 0.830 161 S HN 0.454 nan 8.310 nan 0.000 0.473 162 G N 1.898 110.469 108.800 -0.382 0.000 2.440 162 G HA2 -0.017 3.944 3.960 0.000 0.000 0.218 162 G HA3 -0.017 3.944 3.960 0.000 0.000 0.218 162 G C 1.681 176.289 174.900 -0.486 0.000 1.154 162 G CA 0.983 45.569 45.100 -0.857 0.000 0.767 162 G HN 0.765 nan 8.290 nan 0.000 0.552 163 A N 0.831 123.544 122.820 -0.180 0.000 1.908 163 A HA 0.121 4.441 4.320 0.000 0.000 0.218 163 A C 2.682 180.124 177.584 -0.237 0.000 1.181 163 A CA 2.121 54.064 52.037 -0.156 0.000 0.627 163 A CB -1.020 17.942 19.000 -0.063 0.000 0.818 163 A HN 0.592 nan 8.150 nan 0.000 0.445 164 G N -0.382 108.278 108.800 -0.232 0.000 2.534 164 G HA2 0.102 4.063 3.960 0.000 0.000 0.217 164 G HA3 0.102 4.063 3.960 0.000 0.000 0.217 164 G C 1.256 175.997 174.900 -0.265 0.000 1.128 164 G CA 1.140 46.117 45.100 -0.205 0.000 0.784 164 G HN 0.809 nan 8.290 nan 0.000 0.542 165 L N -2.380 118.595 121.223 -0.413 0.000 2.638 165 L HA 0.734 5.074 4.340 0.000 0.000 0.232 165 L C 1.321 177.871 176.870 -0.535 0.000 1.099 165 L CA 0.034 54.622 54.840 -0.420 0.000 0.883 165 L CB -0.089 41.719 42.059 -0.419 0.000 1.136 165 L HN 0.024 nan 8.230 nan 0.000 0.492 166 A N 0.000 122.387 122.820 -0.722 0.000 2.254 166 A HA 0.000 4.320 4.320 0.000 0.000 0.244 166 A CA 0.000 51.559 52.037 -0.797 0.000 0.836 166 A CB 0.000 18.387 19.000 -1.022 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486