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 3ls1_1_B DATA FIRST_RESID 17 DATA SEQUENCE GPLGSCSSPQ VEIPTTYSPE KIAQLQVYVN PIAVARDGME KRLQGLIADQ DATA SEQUENCE NWVDTQTYIH GPLGQLRRDM LGLASSLLPK DQDKAKTLAK EVFGHLERLD DATA SEQUENCE AAAKDRNGSQ AKIQYQEALA DFDSFLNLLP QAS 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 174.900 174.900 -0.000 0.000 0.946 17 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 18 P HA 0.346 nan 4.420 nan 0.000 0.268 18 P C 0.486 177.786 177.300 -0.000 0.000 1.204 18 P CA -0.521 62.579 63.100 -0.000 0.000 0.768 18 P CB 1.306 33.006 31.700 -0.000 0.000 0.842 19 L N 1.556 122.779 121.223 -0.000 0.000 2.513 19 L HA 0.304 4.643 4.340 -0.001 0.000 0.222 19 L C 1.029 177.899 176.870 -0.000 0.000 1.096 19 L CA 0.585 55.425 54.840 -0.000 0.000 0.857 19 L CB -0.720 41.339 42.059 -0.000 0.000 1.026 19 L HN 0.524 nan 8.230 nan 0.000 0.469 20 G N 0.163 108.963 108.800 -0.000 0.000 2.398 20 G HA2 0.228 4.188 3.960 -0.001 0.000 0.246 20 G HA3 0.228 4.188 3.960 -0.001 0.000 0.246 20 G C -0.270 174.629 174.900 -0.001 0.000 1.289 20 G CA 0.190 45.290 45.100 -0.000 0.000 0.869 20 G HN 0.276 nan 8.290 nan 0.000 0.543 21 S N 0.320 116.019 115.700 -0.001 0.000 2.548 21 S HA 0.105 4.575 4.470 -0.001 0.000 0.277 21 S C 1.083 175.682 174.600 -0.001 0.000 1.315 21 S CA -0.770 57.429 58.200 -0.001 0.000 1.050 21 S CB 0.554 63.753 63.200 -0.001 0.000 0.918 21 S HN 0.554 nan 8.310 nan 0.000 0.497 22 C N 3.639 122.939 119.300 -0.001 0.000 2.791 22 C HA 0.323 4.782 4.460 -0.001 0.000 0.270 22 C C 1.310 176.299 174.990 -0.001 0.000 1.257 22 C CA -0.356 58.661 59.018 -0.001 0.000 1.699 22 C CB -1.533 26.206 27.740 -0.001 0.000 1.904 22 C HN 0.840 nan 8.230 nan 0.000 0.603 23 S N 1.350 117.049 115.700 -0.002 0.000 2.573 23 S HA 0.094 4.563 4.470 -0.001 0.000 0.277 23 S C 0.490 175.089 174.600 -0.002 0.000 1.346 23 S CA 0.068 58.267 58.200 -0.002 0.000 1.034 23 S CB 0.485 63.684 63.200 -0.002 0.000 0.879 23 S HN 0.526 nan 8.310 nan 0.000 0.528 24 S N 3.419 119.118 115.700 -0.002 0.000 2.546 24 S HA 0.127 4.597 4.470 -0.001 0.000 0.290 24 S C -1.768 172.830 174.600 -0.003 0.000 1.262 24 S CA -0.900 57.298 58.200 -0.003 0.000 1.083 24 S CB -0.333 62.865 63.200 -0.003 0.000 0.859 24 S HN 0.423 nan 8.310 nan 0.000 0.495 25 P HA 0.084 nan 4.420 nan 0.000 0.270 25 P C -0.437 176.860 177.300 -0.004 0.000 1.223 25 P CA -0.320 62.779 63.100 -0.003 0.000 0.785 25 P CB 0.343 32.042 31.700 -0.002 0.000 0.923 26 Q N 0.231 120.028 119.800 -0.005 0.000 2.255 26 Q HA 0.208 4.548 4.340 -0.001 0.000 0.280 26 Q C -0.734 175.262 176.000 -0.007 0.000 1.068 26 Q CA 0.066 55.865 55.803 -0.006 0.000 0.911 26 Q CB 0.272 29.006 28.738 -0.006 0.000 1.157 26 Q HN 0.182 nan 8.270 nan 0.000 0.380 27 V N 3.120 123.029 119.914 -0.009 0.000 2.325 27 V HA 0.167 4.287 4.120 -0.001 0.000 0.280 27 V C -0.289 175.796 176.094 -0.014 0.000 1.016 27 V CA -0.985 61.309 62.300 -0.010 0.000 0.818 27 V CB 1.293 33.110 31.823 -0.009 0.000 1.019 27 V HN 0.599 nan 8.190 nan 0.000 0.434 28 E N 3.879 124.069 120.200 -0.016 0.000 2.344 28 E HA 0.230 4.580 4.350 -0.001 0.000 0.270 28 E C -0.007 176.575 176.600 -0.030 0.000 1.021 28 E CA -0.357 56.029 56.400 -0.022 0.000 0.887 28 E CB 1.648 31.334 29.700 -0.023 0.000 0.997 28 E HN 0.656 nan 8.360 nan 0.000 0.429 29 I N 5.222 125.770 120.570 -0.035 0.000 2.269 29 I HA 0.204 4.374 4.170 -0.001 0.000 0.293 29 I C -2.131 173.946 176.117 -0.066 0.000 1.106 29 I CA -1.709 59.562 61.300 -0.048 0.000 1.248 29 I CB 0.229 38.203 38.000 -0.042 0.000 1.444 29 I HN 0.176 nan 8.210 nan 0.000 0.497 30 P HA 0.233 nan 4.420 nan 0.000 0.271 30 P C 0.349 177.560 177.300 -0.148 0.000 1.233 30 P CA -0.086 62.950 63.100 -0.107 0.000 0.789 30 P CB 0.467 32.094 31.700 -0.121 0.000 0.951 31 T N -4.312 110.156 114.554 -0.143 0.000 3.040 31 T HA 0.232 4.582 4.350 -0.001 0.000 0.266 31 T C 0.530 175.112 174.700 -0.197 0.000 1.005 31 T CA 0.031 62.040 62.100 -0.152 0.000 0.906 31 T CB -0.470 68.345 68.868 -0.089 0.000 1.082 31 T HN 0.684 nan 8.240 nan 0.000 0.531 32 T N -0.717 113.700 114.554 -0.228 0.000 2.883 32 T HA 0.653 5.002 4.350 -0.001 0.000 0.296 32 T C -1.650 172.874 174.700 -0.294 0.000 1.117 32 T CA -0.900 61.078 62.100 -0.203 0.000 1.006 32 T CB 1.343 70.177 68.868 -0.056 0.000 1.191 32 T HN 0.083 nan 8.240 nan 0.000 0.508 33 Y N 2.102 122.399 120.300 -0.005 0.000 2.367 33 Y HA 0.484 5.033 4.550 -0.002 0.000 0.342 33 Y C 1.487 177.389 175.900 0.002 0.000 0.979 33 Y CA -0.541 57.559 58.100 -0.001 0.000 1.161 33 Y CB 0.999 39.459 38.460 -0.000 0.000 1.155 33 Y HN 0.945 nan 8.280 nan 0.000 0.503 34 S N 3.594 119.366 115.700 0.121 0.000 2.569 34 S HA 0.051 4.521 4.470 -0.001 0.000 0.274 34 S C -1.883 172.773 174.600 0.093 0.000 1.353 34 S CA -0.965 57.285 58.200 0.083 0.000 1.023 34 S CB 1.026 64.259 63.200 0.055 0.000 0.876 34 S HN 0.462 nan 8.310 nan 0.000 0.540 35 P HA -0.143 nan 4.420 nan 0.000 0.218 35 P C 1.511 178.840 177.300 0.048 0.000 1.148 35 P CA 1.293 64.423 63.100 0.050 0.000 0.822 35 P CB -0.039 31.682 31.700 0.034 0.000 0.784 36 E N 0.559 120.788 120.200 0.048 0.000 2.072 36 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 36 E C 1.905 178.541 176.600 0.061 0.000 0.985 36 E CA 1.323 57.750 56.400 0.045 0.000 0.801 36 E CB -0.783 28.941 29.700 0.039 0.000 0.750 36 E HN 0.210 nan 8.360 nan 0.000 0.452 37 K N 1.351 121.804 120.400 0.090 0.000 2.097 37 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 37 K C 2.197 178.854 176.600 0.096 0.000 1.050 37 K CA 0.767 57.130 56.287 0.127 0.000 0.938 37 K CB -0.250 32.377 32.500 0.213 0.000 0.718 37 K HN 0.112 nan 8.250 nan 0.000 0.442 38 I N 0.439 121.054 120.570 0.075 0.000 2.286 38 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 38 I C 2.214 178.332 176.117 0.002 0.000 1.115 38 I CA 1.187 62.487 61.300 0.000 0.000 1.392 38 I CB -0.363 37.643 38.000 0.009 0.000 1.065 38 I HN 0.276 nan 8.210 nan 0.000 0.418 39 A N 0.057 122.890 122.820 0.022 0.000 1.930 39 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 39 A C 2.217 179.811 177.584 0.018 0.000 1.175 39 A CA 1.299 53.345 52.037 0.014 0.000 0.627 39 A CB -0.471 18.537 19.000 0.015 0.000 0.815 39 A HN 0.438 nan 8.150 nan 0.000 0.443 40 Q N -0.328 119.495 119.800 0.039 0.000 2.084 40 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 40 Q C 2.011 178.074 176.000 0.106 0.000 0.978 40 Q CA 1.384 57.223 55.803 0.060 0.000 0.844 40 Q CB -0.320 28.471 28.738 0.088 0.000 0.898 40 Q HN 0.658 nan 8.270 nan 0.000 0.426 41 L N 0.331 121.612 121.223 0.097 0.000 2.131 41 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 41 L C 2.466 179.418 176.870 0.137 0.000 1.092 41 L CA 1.067 55.986 54.840 0.132 0.000 0.759 41 L CB -0.309 41.718 42.059 -0.055 0.000 0.903 41 L HN 0.295 nan 8.230 nan 0.000 0.435 42 Q N -0.032 119.798 119.800 0.050 0.000 2.230 42 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 42 Q C 2.045 178.055 176.000 0.018 0.000 0.963 42 Q CA 1.037 56.860 55.803 0.033 0.000 0.866 42 Q CB -0.088 28.654 28.738 0.007 0.000 0.931 42 Q HN 0.285 nan 8.270 nan 0.000 0.452 43 V N 0.217 120.107 119.914 -0.040 0.000 2.380 43 V HA -0.283 3.837 4.120 -0.001 0.000 0.251 43 V C 1.407 177.379 176.094 -0.203 0.000 1.063 43 V CA 1.962 64.162 62.300 -0.167 0.000 1.055 43 V CB -0.648 30.999 31.823 -0.294 0.000 0.657 43 V HN 0.445 nan 8.190 nan 0.000 0.455 44 Y N -1.275 119.044 120.300 0.031 0.000 2.397 44 Y HA 0.041 4.591 4.550 0.002 0.000 0.292 44 Y C 2.321 178.266 175.900 0.075 0.000 1.115 44 Y CA 0.651 58.783 58.100 0.053 0.000 1.208 44 Y CB -0.432 38.067 38.460 0.065 0.000 1.046 44 Y HN -0.004 nan 8.280 nan 0.000 0.552 45 V N 0.603 120.656 119.914 0.231 0.000 2.407 45 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 45 V C 1.877 178.050 176.094 0.133 0.000 1.055 45 V CA 1.748 64.153 62.300 0.176 0.000 1.049 45 V CB -0.574 31.314 31.823 0.110 0.000 0.662 45 V HN 0.458 nan 8.190 nan 0.000 0.455 46 N N 0.617 119.369 118.700 0.087 0.000 2.018 46 N HA -0.133 4.606 4.740 -0.001 0.000 0.196 46 N C -0.325 175.231 175.510 0.076 0.000 1.043 46 N CA 2.259 55.346 53.050 0.060 0.000 0.856 46 N CB -1.778 36.724 38.487 0.024 0.000 1.042 46 N HN 0.405 nan 8.380 nan 0.000 0.423 47 P HA 0.021 nan 4.420 nan 0.000 0.222 47 P C 1.686 179.063 177.300 0.129 0.000 1.153 47 P CA 0.823 63.974 63.100 0.084 0.000 0.798 47 P CB 0.085 31.827 31.700 0.071 0.000 0.796 48 I N 0.352 121.025 120.570 0.172 0.000 2.226 48 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 48 I C 2.577 178.852 176.117 0.263 0.000 1.100 48 I CA 1.449 62.908 61.300 0.264 0.000 1.374 48 I CB -0.792 37.391 38.000 0.305 0.000 1.057 48 I HN -0.094 nan 8.210 nan 0.000 0.413 49 A N 0.338 123.253 122.820 0.159 0.000 1.933 49 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 49 A C 2.434 180.056 177.584 0.063 0.000 1.175 49 A CA 1.668 53.751 52.037 0.076 0.000 0.628 49 A CB -0.934 18.098 19.000 0.053 0.000 0.814 49 A HN 0.241 nan 8.150 nan 0.000 0.444 50 V N -0.158 119.806 119.914 0.085 0.000 2.295 50 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 50 V C 3.067 179.230 176.094 0.114 0.000 1.049 50 V CA 2.026 64.374 62.300 0.081 0.000 1.024 50 V CB -1.239 30.627 31.823 0.072 0.000 0.648 50 V HN 0.627 nan 8.190 nan 0.000 0.447 51 A N 0.319 123.235 122.820 0.160 0.000 1.877 51 A HA -0.267 4.053 4.320 -0.001 0.000 0.216 51 A C 2.297 180.022 177.584 0.234 0.000 1.186 51 A CA 2.209 54.386 52.037 0.232 0.000 0.620 51 A CB -0.558 18.614 19.000 0.286 0.000 0.822 51 A HN 0.472 nan 8.150 nan 0.000 0.443 52 R N 0.460 121.013 120.500 0.089 0.000 2.083 52 R HA -0.176 4.163 4.340 -0.001 0.000 0.237 52 R C 1.728 177.972 176.300 -0.093 0.000 1.137 52 R CA 2.266 58.207 56.100 -0.266 0.000 0.951 52 R CB -0.969 28.933 30.300 -0.662 0.000 0.851 52 R HN 0.536 nan 8.270 nan 0.000 0.434 53 D N -1.346 119.038 120.400 -0.027 0.000 2.144 53 D HA -0.059 4.580 4.640 -0.001 0.000 0.199 53 D C 1.748 178.086 176.300 0.063 0.000 0.984 53 D CA 1.675 55.681 54.000 0.009 0.000 0.834 53 D CB -0.514 40.297 40.800 0.018 0.000 0.955 53 D HN 0.413 nan 8.370 nan 0.000 0.465 54 G N -0.220 108.658 108.800 0.130 0.000 2.408 54 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 54 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 54 G C 1.630 176.629 174.900 0.164 0.000 1.150 54 G CA 0.530 45.759 45.100 0.215 0.000 0.776 54 G HN 0.251 nan 8.290 nan 0.000 0.542 55 M N -0.183 119.539 119.600 0.204 0.000 2.132 55 M HA 0.013 4.492 4.480 -0.001 0.000 0.263 55 M C 2.427 178.851 176.300 0.207 0.000 1.065 55 M CA 1.457 56.888 55.300 0.219 0.000 1.122 55 M CB -0.124 32.630 32.600 0.258 0.000 1.365 55 M HN 0.234 nan 8.290 nan 0.000 0.411 56 E N 0.808 121.081 120.200 0.123 0.000 2.077 56 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 56 E C 1.628 178.258 176.600 0.049 0.000 0.989 56 E CA 1.578 58.043 56.400 0.109 0.000 0.800 56 E CB 0.202 29.922 29.700 0.033 0.000 0.746 56 E HN 0.369 nan 8.360 nan 0.000 0.452 57 K N -0.638 119.767 120.400 0.008 0.000 2.065 57 K HA 0.106 4.426 4.320 -0.001 0.000 0.211 57 K C 2.456 179.001 176.600 -0.092 0.000 1.025 57 K CA 0.426 56.697 56.287 -0.026 0.000 0.948 57 K CB -0.305 32.192 32.500 -0.005 0.000 0.798 57 K HN -0.070 nan 8.250 nan 0.000 0.450 58 R N 1.022 121.448 120.500 -0.123 0.000 2.066 58 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 58 R C 2.412 178.470 176.300 -0.403 0.000 1.131 58 R CA 0.962 56.928 56.100 -0.222 0.000 0.955 58 R CB -0.270 29.921 30.300 -0.180 0.000 0.851 58 R HN 0.083 nan 8.270 nan 0.000 0.432 59 L N 1.497 122.382 121.223 -0.564 0.000 2.017 59 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 59 L C 2.392 179.013 176.870 -0.415 0.000 1.073 59 L CA 1.845 56.358 54.840 -0.545 0.000 0.745 59 L CB -0.751 41.103 42.059 -0.342 0.000 0.894 59 L HN 0.282 nan 8.230 nan 0.000 0.432 60 Q N -0.928 118.629 119.800 -0.405 0.000 2.077 60 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 60 Q C 1.954 177.738 176.000 -0.361 0.000 0.989 60 Q CA 1.957 57.424 55.803 -0.560 0.000 0.853 60 Q CB -0.464 28.102 28.738 -0.287 0.000 0.907 60 Q HN 0.671 nan 8.270 nan 0.000 0.418 61 G N 0.156 108.802 108.800 -0.257 0.000 2.408 61 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.215 61 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.215 61 G C 1.285 176.050 174.900 -0.225 0.000 1.156 61 G CA 0.225 45.202 45.100 -0.205 0.000 0.793 61 G HN 0.219 nan 8.290 nan 0.000 0.535 62 L N 0.935 122.012 121.223 -0.245 0.000 2.013 62 L HA -0.025 4.314 4.340 -0.001 0.000 0.212 62 L C 2.868 179.552 176.870 -0.310 0.000 1.073 62 L CA 1.189 55.884 54.840 -0.243 0.000 0.753 62 L CB -0.961 40.974 42.059 -0.206 0.000 0.890 62 L HN 0.231 nan 8.230 nan 0.000 0.432 63 I N -0.878 119.522 120.570 -0.283 0.000 2.226 63 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 63 I C 2.563 178.503 176.117 -0.295 0.000 1.100 63 I CA 1.203 62.352 61.300 -0.252 0.000 1.374 63 I CB -0.511 37.398 38.000 -0.151 0.000 1.057 63 I HN 0.204 nan 8.210 nan 0.000 0.413 64 A N 0.295 122.965 122.820 -0.249 0.000 1.940 64 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 64 A C 1.816 179.271 177.584 -0.215 0.000 1.176 64 A CA 2.018 53.942 52.037 -0.188 0.000 0.631 64 A CB -0.542 18.362 19.000 -0.159 0.000 0.814 64 A HN 0.356 nan 8.150 nan 0.000 0.446 65 D N -0.523 119.715 120.400 -0.271 0.000 2.363 65 D HA 0.019 4.658 4.640 -0.001 0.000 0.220 65 D C 0.208 176.251 176.300 -0.429 0.000 0.994 65 D CA 0.518 54.349 54.000 -0.282 0.000 0.890 65 D CB -0.264 40.388 40.800 -0.247 0.000 0.906 65 D HN 0.588 nan 8.370 nan 0.000 0.530 66 Q N -0.188 119.196 119.800 -0.692 0.000 2.457 66 Q HA -0.222 4.118 4.340 -0.001 0.000 0.283 66 Q C -0.244 174.903 176.000 -1.422 0.000 1.234 66 Q CA 0.236 55.230 55.803 -1.349 0.000 0.877 66 Q CB -1.934 26.442 28.738 -0.604 0.000 1.250 66 Q HN 0.127 nan 8.270 nan 0.000 0.481 67 N N -0.133 118.005 118.700 -0.937 0.000 2.719 67 N HA 0.097 4.836 4.740 -0.001 0.000 0.243 67 N C -0.005 175.304 175.510 -0.334 0.000 1.104 67 N CA -0.111 52.635 53.050 -0.505 0.000 0.981 67 N CB -0.034 38.285 38.487 -0.280 0.000 1.290 67 N HN 0.324 nan 8.380 nan 0.000 0.513 68 W N 1.938 123.237 121.300 -0.003 0.000 2.476 68 W HA -0.053 4.607 4.660 -0.001 0.000 0.281 68 W C 1.944 178.477 176.519 0.023 0.000 1.230 68 W CA -0.143 57.206 57.345 0.007 0.000 1.287 68 W CB 0.153 29.616 29.460 0.006 0.000 1.108 68 W HN 0.235 nan 8.180 nan 0.000 0.567 69 V N 0.818 120.862 119.914 0.217 0.000 2.295 69 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 69 V C 1.654 177.823 176.094 0.126 0.000 1.049 69 V CA 2.159 64.545 62.300 0.144 0.000 1.024 69 V CB -0.761 31.116 31.823 0.090 0.000 0.648 69 V HN 0.056 nan 8.190 nan 0.000 0.447 70 D N -0.521 119.933 120.400 0.089 0.000 2.183 70 D HA -0.093 4.546 4.640 -0.001 0.000 0.203 70 D C 2.266 178.654 176.300 0.147 0.000 0.969 70 D CA 1.374 55.431 54.000 0.096 0.000 0.842 70 D CB -0.424 40.403 40.800 0.046 0.000 0.957 70 D HN 0.366 nan 8.370 nan 0.000 0.484 71 T N 1.080 115.720 114.554 0.143 0.000 2.665 71 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 71 T C 1.929 176.773 174.700 0.240 0.000 1.035 71 T CA 1.245 63.461 62.100 0.194 0.000 1.151 71 T CB -0.195 68.837 68.868 0.273 0.000 0.862 71 T HN 0.270 nan 8.240 nan 0.000 0.438 72 Q N 0.127 120.063 119.800 0.228 0.000 2.084 72 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 72 Q C 2.658 178.815 176.000 0.262 0.000 0.978 72 Q CA 1.492 57.433 55.803 0.230 0.000 0.844 72 Q CB -0.373 28.490 28.738 0.209 0.000 0.898 72 Q HN 0.460 nan 8.270 nan 0.000 0.426 73 T N 0.218 114.899 114.554 0.211 0.000 2.788 73 T HA -0.190 4.160 4.350 -0.001 0.000 0.268 73 T C 1.444 176.244 174.700 0.167 0.000 1.044 73 T CA 1.128 63.333 62.100 0.176 0.000 1.139 73 T CB -0.409 68.532 68.868 0.121 0.000 0.867 73 T HN 0.329 nan 8.240 nan 0.000 0.454 74 Y N 1.377 121.734 120.300 0.095 0.000 2.181 74 Y HA -0.090 4.459 4.550 -0.002 0.000 0.288 74 Y C 2.025 177.969 175.900 0.072 0.000 1.146 74 Y CA 1.004 59.150 58.100 0.078 0.000 1.164 74 Y CB -0.359 38.142 38.460 0.068 0.000 0.982 74 Y HN 0.178 nan 8.280 nan 0.000 0.515 75 I N -1.114 119.568 120.570 0.187 0.000 2.252 75 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 75 I C 2.169 178.234 176.117 -0.086 0.000 1.102 75 I CA 1.352 62.682 61.300 0.049 0.000 1.385 75 I CB -0.494 37.493 38.000 -0.022 0.000 1.064 75 I HN 0.303 nan 8.210 nan 0.000 0.414 76 H N 0.131 119.213 119.070 0.019 0.000 2.470 76 H HA 0.036 4.592 4.556 -0.001 0.000 0.289 76 H C 1.946 177.259 175.328 -0.025 0.000 1.033 76 H CA 1.311 57.363 56.048 0.007 0.000 1.331 76 H CB 0.115 29.887 29.762 0.016 0.000 1.414 76 H HN 0.366 nan 8.280 nan 0.000 0.545 77 G N 1.060 109.881 108.800 0.036 0.000 2.600 77 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.225 77 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.225 77 G C -0.903 173.916 174.900 -0.134 0.000 1.623 77 G CA -0.111 44.963 45.100 -0.043 0.000 0.903 77 G HN 0.192 nan 8.290 nan 0.000 0.574 78 P HA 0.013 nan 4.420 nan 0.000 0.219 78 P C 1.257 178.421 177.300 -0.226 0.000 1.146 78 P CA 0.969 63.847 63.100 -0.370 0.000 0.808 78 P CB -0.012 31.161 31.700 -0.879 0.000 0.779 79 L N -2.654 118.461 121.223 -0.181 0.000 2.769 79 L HA 0.333 4.673 4.340 -0.001 0.000 0.240 79 L C 2.087 178.946 176.870 -0.019 0.000 1.163 79 L CA 0.082 54.899 54.840 -0.039 0.000 0.962 79 L CB -0.494 41.594 42.059 0.048 0.000 1.258 79 L HN -0.041 nan 8.230 nan 0.000 0.513 80 G N -0.177 108.612 108.800 -0.020 0.000 2.484 80 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 80 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 80 G C 1.353 176.272 174.900 0.032 0.000 1.130 80 G CA 0.245 45.360 45.100 0.024 0.000 0.784 80 G HN 0.300 nan 8.290 nan 0.000 0.543 81 Q N -0.772 119.036 119.800 0.013 0.000 2.282 81 Q HA 0.347 4.686 4.340 -0.001 0.000 0.206 81 Q C 1.941 177.939 176.000 -0.004 0.000 0.878 81 Q CA -0.227 55.582 55.803 0.010 0.000 0.944 81 Q CB 0.115 28.860 28.738 0.013 0.000 1.100 81 Q HN 0.346 nan 8.270 nan 0.000 0.509 82 L N 0.165 121.379 121.223 -0.015 0.000 2.056 82 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 82 L C 2.179 178.976 176.870 -0.122 0.000 1.078 82 L CA 1.773 56.573 54.840 -0.067 0.000 0.749 82 L CB -0.295 41.710 42.059 -0.089 0.000 0.901 82 L HN 0.172 nan 8.230 nan 0.000 0.433 83 R N -0.413 120.036 120.500 -0.086 0.000 2.073 83 R HA -0.222 4.118 4.340 -0.001 0.000 0.234 83 R C 2.552 178.765 176.300 -0.145 0.000 1.134 83 R CA 1.768 57.776 56.100 -0.152 0.000 0.952 83 R CB -0.373 29.789 30.300 -0.230 0.000 0.850 83 R HN 0.392 nan 8.270 nan 0.000 0.433 84 R N 0.291 120.735 120.500 -0.094 0.000 2.083 84 R HA -0.164 4.175 4.340 -0.001 0.000 0.237 84 R C 1.430 177.725 176.300 -0.009 0.000 1.137 84 R CA 2.255 58.325 56.100 -0.050 0.000 0.951 84 R CB -0.287 30.004 30.300 -0.016 0.000 0.851 84 R HN 0.278 nan 8.270 nan 0.000 0.434 85 D N 0.272 120.681 120.400 0.015 0.000 2.097 85 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 85 D C 2.038 178.365 176.300 0.045 0.000 0.989 85 D CA 1.574 55.634 54.000 0.099 0.000 0.827 85 D CB -0.202 40.659 40.800 0.101 0.000 0.966 85 D HN 0.351 nan 8.370 nan 0.000 0.456 86 M N -0.019 119.526 119.600 -0.092 0.000 2.117 86 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 86 M C 2.299 178.591 176.300 -0.014 0.000 1.065 86 M CA 0.981 56.184 55.300 -0.163 0.000 1.114 86 M CB -0.202 32.021 32.600 -0.629 0.000 1.361 86 M HN -0.015 nan 8.290 nan 0.000 0.408 87 L N -0.493 120.686 121.223 -0.073 0.000 2.093 87 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 87 L C 2.686 179.492 176.870 -0.106 0.000 1.085 87 L CA 1.204 56.011 54.840 -0.054 0.000 0.755 87 L CB -1.139 40.872 42.059 -0.080 0.000 0.904 87 L HN 0.405 nan 8.230 nan 0.000 0.435 88 G N 0.062 108.766 108.800 -0.161 0.000 2.402 88 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.216 88 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.216 88 G C 1.556 175.920 174.900 -0.893 0.000 1.162 88 G CA 0.579 45.440 45.100 -0.399 0.000 0.777 88 G HN 0.197 nan 8.290 nan 0.000 0.539 89 L N 1.583 122.366 121.223 -0.733 0.000 2.017 89 L HA 0.120 4.459 4.340 -0.001 0.000 0.208 89 L C 3.079 179.824 176.870 -0.208 0.000 1.073 89 L CA 2.220 56.775 54.840 -0.475 0.000 0.745 89 L CB -0.946 41.122 42.059 0.015 0.000 0.894 89 L HN 0.241 nan 8.230 nan 0.000 0.432 90 A N -1.246 121.554 122.820 -0.032 0.000 1.927 90 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 90 A C 2.369 179.913 177.584 -0.068 0.000 1.185 90 A CA 2.320 54.343 52.037 -0.022 0.000 0.639 90 A CB -1.163 17.896 19.000 0.099 0.000 0.820 90 A HN 0.566 nan 8.150 nan 0.000 0.451 91 S N -0.217 115.424 115.700 -0.098 0.000 2.474 91 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 91 S C 1.779 176.343 174.600 -0.061 0.000 0.997 91 S CA 1.198 59.354 58.200 -0.074 0.000 0.949 91 S CB -0.125 63.026 63.200 -0.081 0.000 0.766 91 S HN 0.634 nan 8.310 nan 0.000 0.517 92 S N 0.592 116.235 115.700 -0.095 0.000 2.524 92 S HA 0.323 4.793 4.470 -0.001 0.000 0.215 92 S C 0.617 175.247 174.600 0.051 0.000 0.986 92 S CA -0.200 57.984 58.200 -0.026 0.000 0.911 92 S CB 0.124 63.294 63.200 -0.050 0.000 0.805 92 S HN 0.325 nan 8.310 nan 0.000 0.501 93 L N 1.630 122.870 121.223 0.029 0.000 2.474 93 L HA 0.243 4.582 4.340 -0.001 0.000 0.259 93 L C 0.394 177.349 176.870 0.141 0.000 1.232 93 L CA -0.487 54.434 54.840 0.135 0.000 0.821 93 L CB 0.082 42.157 42.059 0.027 0.000 1.108 93 L HN 0.142 nan 8.230 nan 0.000 0.495 94 L N 1.613 122.929 121.223 0.154 0.000 2.514 94 L HA -0.043 4.296 4.340 -0.001 0.000 0.280 94 L C -1.316 175.544 176.870 -0.016 0.000 1.223 94 L CA -1.067 53.753 54.840 -0.034 0.000 0.864 94 L CB -0.014 41.934 42.059 -0.183 0.000 1.118 94 L HN 0.432 nan 8.230 nan 0.000 0.494 95 P HA -0.212 nan 4.420 nan 0.000 0.217 95 P C 1.125 178.412 177.300 -0.021 0.000 1.148 95 P CA 1.415 64.502 63.100 -0.021 0.000 0.828 95 P CB 0.074 31.759 31.700 -0.025 0.000 0.783 96 K N -1.142 119.240 120.400 -0.029 0.000 2.280 96 K HA -0.115 4.205 4.320 -0.001 0.000 0.202 96 K C 1.034 177.624 176.600 -0.017 0.000 1.047 96 K CA 1.637 57.910 56.287 -0.024 0.000 0.942 96 K CB -0.562 31.920 32.500 -0.030 0.000 0.739 96 K HN 0.075 nan 8.250 nan 0.000 0.457 97 D N 0.493 120.884 120.400 -0.015 0.000 2.407 97 D HA 0.008 4.647 4.640 -0.001 0.000 0.208 97 D C 1.524 177.809 176.300 -0.025 0.000 1.083 97 D CA 0.194 54.183 54.000 -0.018 0.000 0.844 97 D CB 0.353 41.144 40.800 -0.016 0.000 0.967 97 D HN 0.334 nan 8.370 nan 0.000 0.506 98 Q N 0.678 120.468 119.800 -0.017 0.000 2.050 98 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 98 Q C 1.737 177.734 176.000 -0.004 0.000 0.980 98 Q CA 1.075 56.869 55.803 -0.016 0.000 0.840 98 Q CB 0.098 28.829 28.738 -0.012 0.000 0.898 98 Q HN 0.288 nan 8.270 nan 0.000 0.424 99 D N 0.901 121.299 120.400 -0.002 0.000 2.117 99 D HA -0.198 4.441 4.640 -0.001 0.000 0.197 99 D C 1.868 178.179 176.300 0.018 0.000 0.987 99 D CA 1.133 55.137 54.000 0.006 0.000 0.829 99 D CB 0.137 40.939 40.800 0.003 0.000 0.961 99 D HN 0.090 nan 8.370 nan 0.000 0.460 100 K N 0.388 120.798 120.400 0.016 0.000 2.057 100 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 100 K C 2.084 178.723 176.600 0.066 0.000 1.049 100 K CA 1.248 57.556 56.287 0.033 0.000 0.931 100 K CB -0.125 32.388 32.500 0.022 0.000 0.714 100 K HN 0.053 nan 8.250 nan 0.000 0.440 101 A N 1.459 124.303 122.820 0.040 0.000 1.902 101 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 101 A C 1.924 179.652 177.584 0.240 0.000 1.181 101 A CA 1.643 53.741 52.037 0.101 0.000 0.623 101 A CB -0.386 18.547 19.000 -0.112 0.000 0.818 101 A HN 0.323 nan 8.150 nan 0.000 0.443 102 K N -0.862 119.607 120.400 0.115 0.000 2.032 102 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 102 K C 2.141 178.774 176.600 0.056 0.000 1.048 102 K CA 1.858 58.190 56.287 0.075 0.000 0.927 102 K CB -0.463 32.052 32.500 0.025 0.000 0.712 102 K HN 0.485 nan 8.250 nan 0.000 0.441 103 T N 1.966 116.553 114.554 0.056 0.000 2.746 103 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 103 T C 1.882 176.618 174.700 0.059 0.000 1.039 103 T CA 1.114 63.240 62.100 0.043 0.000 1.142 103 T CB -0.190 68.702 68.868 0.040 0.000 0.866 103 T HN 0.104 nan 8.240 nan 0.000 0.444 104 L N 0.686 121.977 121.223 0.113 0.000 2.046 104 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 104 L C 3.041 179.925 176.870 0.023 0.000 1.077 104 L CA 1.187 56.104 54.840 0.129 0.000 0.747 104 L CB -0.669 41.547 42.059 0.262 0.000 0.896 104 L HN 0.238 nan 8.230 nan 0.000 0.432 105 A N 0.126 122.937 122.820 -0.015 0.000 1.908 105 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 105 A C 2.323 179.842 177.584 -0.109 0.000 1.181 105 A CA 1.826 53.739 52.037 -0.207 0.000 0.627 105 A CB -0.377 18.516 19.000 -0.178 0.000 0.818 105 A HN 0.340 nan 8.150 nan 0.000 0.445 106 K N -0.688 119.684 120.400 -0.046 0.000 2.097 106 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 106 K C 1.994 178.622 176.600 0.046 0.000 1.050 106 K CA 1.150 57.431 56.287 -0.009 0.000 0.938 106 K CB -0.115 32.372 32.500 -0.023 0.000 0.718 106 K HN 0.396 nan 8.250 nan 0.000 0.442 107 E N 0.744 120.953 120.200 0.015 0.000 2.051 107 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 107 E C 2.163 178.789 176.600 0.044 0.000 0.991 107 E CA 1.003 57.399 56.400 -0.006 0.000 0.799 107 E CB -0.218 29.522 29.700 0.066 0.000 0.748 107 E HN 0.033 nan 8.360 nan 0.000 0.449 108 V N 1.220 121.167 119.914 0.055 0.000 2.287 108 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 108 V C 2.211 178.337 176.094 0.053 0.000 1.053 108 V CA 1.920 64.246 62.300 0.042 0.000 1.027 108 V CB -0.627 31.078 31.823 -0.196 0.000 0.646 108 V HN 0.196 nan 8.190 nan 0.000 0.447 109 F N 1.874 121.752 119.950 -0.119 0.000 2.095 109 F HA -0.084 4.442 4.527 -0.002 0.000 0.298 109 F C 2.214 177.966 175.800 -0.081 0.000 1.104 109 F CA 1.756 59.694 58.000 -0.104 0.000 1.232 109 F CB -0.988 37.945 39.000 -0.112 0.000 0.987 109 F HN 0.145 nan 8.300 nan 0.000 0.475 110 G N -0.222 108.565 108.800 -0.022 0.000 2.513 110 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 110 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 110 G C 1.610 176.373 174.900 -0.229 0.000 1.160 110 G CA 1.358 46.351 45.100 -0.179 0.000 0.767 110 G HN 0.511 nan 8.290 nan 0.000 0.571 111 H N 0.273 119.292 119.070 -0.086 0.000 2.389 111 H HA 0.068 4.624 4.556 -0.001 0.000 0.299 111 H C 2.776 178.044 175.328 -0.100 0.000 1.081 111 H CA 0.996 57.001 56.048 -0.072 0.000 1.345 111 H CB -0.268 29.473 29.762 -0.036 0.000 1.393 111 H HN 0.276 nan 8.280 nan 0.000 0.520 112 L N 0.590 121.788 121.223 -0.040 0.000 2.093 112 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 112 L C 2.387 179.135 176.870 -0.202 0.000 1.085 112 L CA 1.152 55.931 54.840 -0.103 0.000 0.755 112 L CB -0.341 41.629 42.059 -0.148 0.000 0.904 112 L HN 0.266 nan 8.230 nan 0.000 0.435 113 E N -0.112 119.871 120.200 -0.361 0.000 2.110 113 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 113 E C 2.344 178.844 176.600 -0.167 0.000 0.988 113 E CA 0.822 57.022 56.400 -0.334 0.000 0.804 113 E CB 0.007 29.446 29.700 -0.435 0.000 0.745 113 E HN 0.411 nan 8.360 nan 0.000 0.458 114 R N 0.528 120.955 120.500 -0.122 0.000 2.090 114 R HA -0.034 4.305 4.340 -0.001 0.000 0.228 114 R C 2.544 178.819 176.300 -0.042 0.000 1.110 114 R CA 0.531 56.594 56.100 -0.062 0.000 0.973 114 R CB -0.334 29.954 30.300 -0.020 0.000 0.869 114 R HN 0.232 nan 8.270 nan 0.000 0.440 115 L N 1.222 122.435 121.223 -0.015 0.000 2.012 115 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 115 L C 1.961 178.821 176.870 -0.017 0.000 1.073 115 L CA 1.837 56.683 54.840 0.010 0.000 0.748 115 L CB -0.410 41.691 42.059 0.070 0.000 0.891 115 L HN 0.147 nan 8.230 nan 0.000 0.431 116 D N -0.113 120.267 120.400 -0.034 0.000 2.116 116 D HA -0.220 4.419 4.640 -0.001 0.000 0.193 116 D C 2.076 178.353 176.300 -0.037 0.000 0.998 116 D CA 1.697 55.686 54.000 -0.020 0.000 0.836 116 D CB 0.116 40.884 40.800 -0.054 0.000 0.951 116 D HN 0.443 nan 8.370 nan 0.000 0.449 117 A N 0.343 123.126 122.820 -0.062 0.000 1.898 117 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 117 A C 2.372 179.881 177.584 -0.124 0.000 1.181 117 A CA 2.200 54.193 52.037 -0.075 0.000 0.620 117 A CB -0.924 18.036 19.000 -0.067 0.000 0.819 117 A HN 0.303 nan 8.150 nan 0.000 0.442 118 A N -0.037 122.695 122.820 -0.146 0.000 1.902 118 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 118 A C 2.493 179.803 177.584 -0.457 0.000 1.181 118 A CA 2.085 53.976 52.037 -0.244 0.000 0.623 118 A CB -0.983 17.900 19.000 -0.196 0.000 0.818 118 A HN 1.031 nan 8.150 nan 0.000 0.443 119 A N -0.275 122.312 122.820 -0.389 0.000 1.902 119 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 119 A C 2.152 179.528 177.584 -0.347 0.000 1.181 119 A CA 1.920 53.669 52.037 -0.481 0.000 0.623 119 A CB -0.478 18.556 19.000 0.057 0.000 0.818 119 A HN 0.509 nan 8.150 nan 0.000 0.443 120 K N -0.480 119.819 120.400 -0.168 0.000 2.103 120 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 120 K C 0.371 176.875 176.600 -0.159 0.000 1.048 120 K CA 1.752 57.978 56.287 -0.102 0.000 0.930 120 K CB -0.203 32.263 32.500 -0.057 0.000 0.716 120 K HN 0.374 nan 8.250 nan 0.000 0.444 121 D N 0.524 120.786 120.400 -0.230 0.000 2.328 121 D HA 0.031 4.670 4.640 -0.001 0.000 0.221 121 D C -0.236 175.886 176.300 -0.297 0.000 1.072 121 D CA 0.118 53.992 54.000 -0.209 0.000 0.850 121 D CB 0.172 40.873 40.800 -0.165 0.000 0.922 121 D HN 0.180 nan 8.370 nan 0.000 0.516 122 R N 0.470 120.640 120.500 -0.550 0.000 3.516 122 R HA -0.187 4.152 4.340 -0.001 0.000 0.271 122 R C -0.025 175.967 176.300 -0.513 0.000 1.098 122 R CA 0.242 55.889 56.100 -0.756 0.000 0.732 122 R CB -2.263 27.930 30.300 -0.178 0.000 1.152 122 R HN 0.007 nan 8.270 nan 0.000 0.455 123 N N 0.347 118.697 118.700 -0.583 0.000 2.801 123 N HA 0.155 4.894 4.740 -0.001 0.000 0.235 123 N C 1.197 176.539 175.510 -0.280 0.000 1.069 123 N CA 0.448 53.316 53.050 -0.302 0.000 0.946 123 N CB 0.928 39.282 38.487 -0.222 0.000 1.212 123 N HN 0.320 nan 8.380 nan 0.000 0.509 124 G N 1.107 109.872 108.800 -0.059 0.000 2.450 124 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 124 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 124 G C 1.386 176.342 174.900 0.094 0.000 1.130 124 G CA 0.951 46.158 45.100 0.178 0.000 0.760 124 G HN 0.561 nan 8.290 nan 0.000 0.557 125 S N -0.554 115.167 115.700 0.036 0.000 2.356 125 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 125 S C 2.401 177.013 174.600 0.020 0.000 1.032 125 S CA 1.666 59.884 58.200 0.029 0.000 1.005 125 S CB -0.247 62.961 63.200 0.014 0.000 0.867 125 S HN 0.320 nan 8.310 nan 0.000 0.449 126 Q N 0.430 120.220 119.800 -0.016 0.000 2.187 126 Q HA 0.173 4.512 4.340 -0.001 0.000 0.199 126 Q C 2.438 178.440 176.000 0.004 0.000 0.957 126 Q CA 1.194 56.989 55.803 -0.013 0.000 0.857 126 Q CB -0.761 27.952 28.738 -0.042 0.000 0.929 126 Q HN 0.647 nan 8.270 nan 0.000 0.453 127 A N 1.381 124.191 122.820 -0.017 0.000 1.902 127 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 127 A C 2.127 179.788 177.584 0.129 0.000 1.181 127 A CA 1.843 53.907 52.037 0.044 0.000 0.623 127 A CB -0.428 18.603 19.000 0.051 0.000 0.818 127 A HN 0.286 nan 8.150 nan 0.000 0.443 128 K N -0.370 120.104 120.400 0.123 0.000 2.025 128 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 128 K C 1.891 178.578 176.600 0.146 0.000 1.049 128 K CA 1.520 57.887 56.287 0.134 0.000 0.933 128 K CB -0.305 32.252 32.500 0.095 0.000 0.714 128 K HN 0.473 nan 8.250 nan 0.000 0.438 129 I N 1.275 121.897 120.570 0.087 0.000 2.179 129 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 129 I C 2.551 178.688 176.117 0.033 0.000 1.088 129 I CA 1.109 62.440 61.300 0.053 0.000 1.357 129 I CB -0.179 37.843 38.000 0.036 0.000 1.051 129 I HN 0.276 nan 8.210 nan 0.000 0.409 130 Q N -0.347 119.491 119.800 0.064 0.000 2.119 130 Q HA -0.230 4.109 4.340 -0.001 0.000 0.201 130 Q C 2.019 178.044 176.000 0.041 0.000 0.972 130 Q CA 1.564 57.401 55.803 0.056 0.000 0.847 130 Q CB -0.676 28.119 28.738 0.094 0.000 0.903 130 Q HN 0.576 nan 8.270 nan 0.000 0.433 131 Y N 1.929 122.225 120.300 -0.006 0.000 2.128 131 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 131 Y C 2.178 178.060 175.900 -0.031 0.000 1.154 131 Y CA 2.018 60.118 58.100 0.001 0.000 1.149 131 Y CB -0.110 38.363 38.460 0.021 0.000 0.976 131 Y HN 0.156 nan 8.280 nan 0.000 0.505 132 Q N -0.149 119.618 119.800 -0.055 0.000 2.084 132 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 132 Q C 2.173 178.034 176.000 -0.231 0.000 0.978 132 Q CA 1.891 57.602 55.803 -0.155 0.000 0.844 132 Q CB -0.169 28.566 28.738 -0.005 0.000 0.898 132 Q HN 0.643 nan 8.270 nan 0.000 0.426 133 E N 0.374 120.404 120.200 -0.284 0.000 2.072 133 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 133 E C 2.017 178.277 176.600 -0.566 0.000 0.982 133 E CA 0.693 56.809 56.400 -0.472 0.000 0.803 133 E CB -0.062 29.224 29.700 -0.692 0.000 0.755 133 E HN 0.318 nan 8.360 nan 0.000 0.453 134 A N 1.514 124.042 122.820 -0.488 0.000 1.908 134 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 134 A C 2.196 179.735 177.584 -0.076 0.000 1.181 134 A CA 1.068 53.002 52.037 -0.172 0.000 0.627 134 A CB -0.691 18.286 19.000 -0.037 0.000 0.818 134 A HN 0.143 nan 8.150 nan 0.000 0.445 135 L N -0.955 120.148 121.223 -0.199 0.000 2.042 135 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 135 L C 3.128 179.970 176.870 -0.047 0.000 1.076 135 L CA 1.224 55.978 54.840 -0.143 0.000 0.749 135 L CB -0.655 41.196 42.059 -0.347 0.000 0.893 135 L HN 0.486 nan 8.230 nan 0.000 0.432 136 A N -0.361 122.409 122.820 -0.083 0.000 1.902 136 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 136 A C 1.934 179.547 177.584 0.048 0.000 1.181 136 A CA 1.859 53.881 52.037 -0.025 0.000 0.623 136 A CB -0.443 18.528 19.000 -0.048 0.000 0.818 136 A HN 0.368 nan 8.150 nan 0.000 0.443 137 D N -1.267 119.167 120.400 0.057 0.000 2.178 137 D HA -0.089 4.551 4.640 -0.001 0.000 0.202 137 D C 1.586 178.011 176.300 0.209 0.000 0.974 137 D CA 0.814 54.891 54.000 0.128 0.000 0.841 137 D CB -0.298 40.589 40.800 0.146 0.000 0.953 137 D HN 0.377 nan 8.370 nan 0.000 0.478 138 F N 2.328 122.281 119.950 0.005 0.000 2.113 138 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 138 F C 1.815 177.670 175.800 0.092 0.000 1.103 138 F CA 1.054 59.055 58.000 0.003 0.000 1.248 138 F CB -0.313 38.655 39.000 -0.054 0.000 0.999 138 F HN -0.162 nan 8.300 nan 0.000 0.475 139 D N -0.921 119.620 120.400 0.234 0.000 2.144 139 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 139 D C 2.540 178.936 176.300 0.159 0.000 0.984 139 D CA 1.346 55.417 54.000 0.119 0.000 0.834 139 D CB -0.572 40.240 40.800 0.019 0.000 0.955 139 D HN 0.248 nan 8.370 nan 0.000 0.465 140 S N -0.387 115.413 115.700 0.167 0.000 2.359 140 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 140 S C 1.858 176.575 174.600 0.195 0.000 1.035 140 S CA 0.887 59.175 58.200 0.147 0.000 1.018 140 S CB -0.490 62.790 63.200 0.133 0.000 0.876 140 S HN 0.297 nan 8.310 nan 0.000 0.448 141 F N 1.797 121.812 119.950 0.109 0.000 2.069 141 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 141 F C 1.881 177.747 175.800 0.111 0.000 1.113 141 F CA 1.719 59.784 58.000 0.108 0.000 1.214 141 F CB -0.338 38.740 39.000 0.131 0.000 0.978 141 F HN 0.180 nan 8.300 nan 0.000 0.474 142 L N 0.329 121.827 121.223 0.458 0.000 2.191 142 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 142 L C 1.910 178.817 176.870 0.062 0.000 1.103 142 L CA 1.416 56.405 54.840 0.248 0.000 0.769 142 L CB -0.856 41.327 42.059 0.208 0.000 0.908 142 L HN 0.235 nan 8.230 nan 0.000 0.438 143 N N 0.083 118.818 118.700 0.058 0.000 2.520 143 N HA -0.097 4.643 4.740 -0.001 0.000 0.185 143 N C 1.537 177.039 175.510 -0.014 0.000 1.068 143 N CA 0.663 53.725 53.050 0.019 0.000 0.911 143 N CB -0.016 38.489 38.487 0.030 0.000 0.961 143 N HN 0.284 nan 8.380 nan 0.000 0.446 144 L N -0.353 120.830 121.223 -0.065 0.000 2.554 144 L HA 0.142 4.481 4.340 -0.001 0.000 0.226 144 L C 0.311 177.125 176.870 -0.093 0.000 1.137 144 L CA 0.038 54.824 54.840 -0.091 0.000 0.863 144 L CB -0.140 41.812 42.059 -0.178 0.000 0.985 144 L HN 0.088 nan 8.230 nan 0.000 0.451 145 L N 0.696 121.854 121.223 -0.109 0.000 2.421 145 L HA 0.195 4.535 4.340 -0.001 0.000 0.263 145 L C -0.952 175.866 176.870 -0.088 0.000 1.122 145 L CA -1.677 53.077 54.840 -0.144 0.000 0.804 145 L CB 0.377 42.363 42.059 -0.122 0.000 1.150 145 L HN -0.192 nan 8.230 nan 0.000 0.457 146 P HA -0.194 nan 4.420 nan 0.000 0.219 146 P C 0.891 178.178 177.300 -0.022 0.000 1.146 146 P CA 1.082 64.159 63.100 -0.037 0.000 0.808 146 P CB 0.049 31.698 31.700 -0.086 0.000 0.779 147 Q N -0.058 119.715 119.800 -0.044 0.000 2.364 147 Q HA -0.031 4.309 4.340 -0.001 0.000 0.209 147 Q C 1.585 177.581 176.000 -0.007 0.000 0.977 147 Q CA 1.640 57.431 55.803 -0.019 0.000 0.885 147 Q CB -1.140 27.588 28.738 -0.017 0.000 0.941 147 Q HN 0.259 nan 8.270 nan 0.000 0.464 148 A N 0.204 123.020 122.820 -0.006 0.000 2.431 148 A HA 0.378 4.697 4.320 -0.001 0.000 0.239 148 A C 0.523 178.112 177.584 0.008 0.000 1.230 148 A CA 0.311 52.349 52.037 0.001 0.000 0.928 148 A CB 0.358 19.359 19.000 0.001 0.000 1.006 148 A HN 0.418 nan 8.150 nan 0.000 0.520 149 S N 0.000 115.709 115.700 0.015 0.000 2.498 149 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 149 S CA 0.000 58.215 58.200 0.025 0.000 1.107 149 S CB 0.000 63.217 63.200 0.029 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517