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 1s2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDXGFT DATA SEQUENCE DPDEKXPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 K N -0.947 119.447 120.400 -0.010 0.000 5.829 2 K HA 0.428 4.726 4.320 -0.037 0.000 0.459 2 K C 0.239 176.840 176.600 0.002 0.000 1.139 2 K CA 1.218 57.502 56.287 -0.005 0.000 1.349 2 K CB -2.613 29.885 32.500 -0.004 0.000 1.801 2 K HN 2.766 nan 8.250 nan 0.000 0.385 3 A N 1.191 124.015 122.820 0.007 0.000 2.492 3 A HA 0.704 5.002 4.320 -0.037 0.000 0.254 3 A C 1.863 179.456 177.584 0.014 0.000 1.091 3 A CA 0.362 52.408 52.037 0.014 0.000 0.768 3 A CB 0.583 19.597 19.000 0.024 0.000 1.028 3 A HN 2.211 nan 8.150 nan 0.000 0.498 4 V N 1.362 121.284 119.914 0.013 0.000 3.590 4 V HA 0.401 4.499 4.120 -0.037 0.000 0.272 4 V C 0.721 176.825 176.094 0.015 0.000 1.233 4 V CA 1.957 64.264 62.300 0.012 0.000 1.182 4 V CB -1.778 30.051 31.823 0.009 0.000 0.901 4 V HN 1.967 nan 8.190 nan 0.000 0.485 5 V N -2.868 117.058 119.914 0.020 0.000 3.002 5 V HA 0.553 4.651 4.120 -0.037 0.000 0.259 5 V C -3.225 172.889 176.094 0.034 0.000 1.748 5 V CA -1.462 60.853 62.300 0.025 0.000 0.954 5 V CB 1.532 33.369 31.823 0.023 0.000 1.323 5 V HN 0.019 nan 8.190 nan 0.000 0.458 6 P HA 0.373 nan 4.420 nan 0.000 0.268 6 P C 0.693 178.029 177.300 0.060 0.000 1.204 6 P CA 1.066 64.201 63.100 0.057 0.000 0.768 6 P CB 0.862 32.599 31.700 0.061 0.000 0.842 7 T N -1.331 113.266 114.554 0.072 0.000 3.004 7 T HA 0.225 4.553 4.350 -0.037 0.000 0.266 7 T C 0.933 175.687 174.700 0.090 0.000 0.986 7 T CA -0.119 62.023 62.100 0.070 0.000 0.902 7 T CB -0.408 68.496 68.868 0.060 0.000 1.118 7 T HN 0.387 nan 8.240 nan 0.000 0.522 8 G N 1.726 110.597 108.800 0.118 0.000 2.313 8 G HA2 0.427 4.365 3.960 -0.037 0.000 0.250 8 G HA3 0.427 4.365 3.960 -0.037 0.000 0.250 8 G C -0.637 174.299 174.900 0.060 0.000 1.281 8 G CA -0.483 44.694 45.100 0.128 0.000 0.917 8 G HN 0.450 nan 8.290 nan 0.000 0.501 9 K N 3.514 123.946 120.400 0.052 0.000 2.572 9 K HA 0.227 4.525 4.320 -0.037 0.000 0.244 9 K C -0.486 176.135 176.600 0.035 0.000 0.965 9 K CA -0.731 55.602 56.287 0.076 0.000 0.943 9 K CB 1.649 34.212 32.500 0.104 0.000 1.154 9 K HN 0.298 nan 8.250 nan 0.000 0.447 10 I N 2.720 123.256 120.570 -0.057 0.000 2.428 10 I HA 0.124 4.272 4.170 -0.037 0.000 0.289 10 I C -0.130 176.017 176.117 0.049 0.000 1.019 10 I CA -0.580 60.652 61.300 -0.113 0.000 1.351 10 I CB 0.295 38.096 38.000 -0.331 0.000 1.412 10 I HN 0.528 nan 8.210 nan 0.000 0.513 11 Y N 7.135 127.404 120.300 -0.051 0.000 2.369 11 Y HA 0.425 4.960 4.550 -0.026 0.000 0.337 11 Y C -0.762 175.069 175.900 -0.114 0.000 0.961 11 Y CA -0.925 57.190 58.100 0.025 0.000 1.186 11 Y CB 1.256 39.721 38.460 0.009 0.000 1.139 11 Y HN 0.460 nan 8.280 nan 0.000 0.494 12 L N 7.196 128.180 121.223 -0.398 0.000 2.259 12 L HA 0.625 4.943 4.340 -0.037 0.000 0.288 12 L C 0.109 176.796 176.870 -0.306 0.000 1.051 12 L CA -0.078 54.583 54.840 -0.298 0.000 0.824 12 L CB 0.322 42.290 42.059 -0.152 0.000 1.206 12 L HN 0.801 nan 8.230 nan 0.000 0.429 13 G N 2.791 111.367 108.800 -0.373 0.000 2.356 13 G HA2 0.603 4.541 3.960 -0.037 0.000 0.322 13 G HA3 0.603 4.541 3.960 -0.037 0.000 0.322 13 G C -1.013 174.098 174.900 0.352 0.000 1.125 13 G CA -0.141 44.969 45.100 0.016 0.000 0.885 13 G HN 0.748 nan 8.290 nan 0.000 0.467 14 S N 2.062 118.038 115.700 0.461 0.000 2.680 14 S HA 0.521 4.969 4.470 -0.037 0.000 0.284 14 S C -3.123 171.750 174.600 0.456 0.000 1.055 14 S CA -0.721 57.752 58.200 0.454 0.000 0.849 14 S CB 1.387 64.828 63.200 0.401 0.000 1.068 14 S HN 0.357 nan 8.310 nan 0.000 0.453 15 P HA 0.431 nan 4.420 nan 0.000 0.272 15 P C -0.825 176.538 177.300 0.104 0.000 1.240 15 P CA -0.104 63.121 63.100 0.208 0.000 0.791 15 P CB 0.189 31.957 31.700 0.113 0.000 0.978 16 F N -0.194 119.468 119.950 -0.479 0.000 2.605 16 F HA 0.347 4.853 4.527 -0.035 0.000 0.391 16 F C 0.900 176.447 175.800 -0.423 0.000 1.429 16 F CA -0.356 57.276 58.000 -0.614 0.000 1.138 16 F CB -0.487 37.654 39.000 -1.431 0.000 1.198 16 F HN 0.262 nan 8.300 nan 0.000 0.516 17 Y N -0.481 119.658 120.300 -0.267 0.000 2.296 17 Y HA 0.329 4.857 4.550 -0.037 0.000 0.271 17 Y C 1.515 177.271 175.900 -0.240 0.000 1.102 17 Y CA 0.449 58.424 58.100 -0.208 0.000 1.147 17 Y CB -1.054 37.349 38.460 -0.096 0.000 1.070 17 Y HN 0.169 nan 8.280 nan 0.000 0.495 18 S N 0.930 116.519 115.700 -0.185 0.000 2.589 18 S HA 0.009 4.457 4.470 -0.037 0.000 0.265 18 S C 0.364 174.834 174.600 -0.217 0.000 1.342 18 S CA 0.101 58.200 58.200 -0.167 0.000 1.005 18 S CB 0.382 63.511 63.200 -0.118 0.000 0.909 18 S HN 0.578 nan 8.310 nan 0.000 0.555 19 D N 1.479 121.775 120.400 -0.174 0.000 2.149 19 D HA -0.114 4.504 4.640 -0.037 0.000 0.198 19 D C 2.215 178.416 176.300 -0.164 0.000 0.990 19 D CA 1.709 55.606 54.000 -0.172 0.000 0.839 19 D CB -0.728 40.001 40.800 -0.118 0.000 0.948 19 D HN 0.711 nan 8.370 nan 0.000 0.460 20 A N 1.339 124.074 122.820 -0.141 0.000 1.865 20 A HA -0.262 4.036 4.320 -0.037 0.000 0.217 20 A C 2.199 179.677 177.584 -0.176 0.000 1.191 20 A CA 1.630 53.583 52.037 -0.140 0.000 0.623 20 A CB -0.730 18.196 19.000 -0.123 0.000 0.826 20 A HN 0.232 nan 8.150 nan 0.000 0.444 21 Q N -1.062 118.630 119.800 -0.180 0.000 2.030 21 Q HA -0.235 4.083 4.340 -0.037 0.000 0.204 21 Q C 2.590 178.505 176.000 -0.142 0.000 0.986 21 Q CA 2.308 58.017 55.803 -0.158 0.000 0.843 21 Q CB -0.470 28.191 28.738 -0.128 0.000 0.904 21 Q HN 0.697 nan 8.270 nan 0.000 0.420 22 R N 1.590 121.906 120.500 -0.307 0.000 2.127 22 R HA -0.208 4.110 4.340 -0.037 0.000 0.238 22 R C 1.728 177.967 176.300 -0.102 0.000 1.134 22 R CA 1.961 57.828 56.100 -0.388 0.000 0.975 22 R CB -1.172 28.726 30.300 -0.670 0.000 0.865 22 R HN 0.506 nan 8.270 nan 0.000 0.447 23 E N -0.070 120.062 120.200 -0.114 0.000 2.015 23 E HA -0.141 4.187 4.350 -0.037 0.000 0.191 23 E C 2.464 179.059 176.600 -0.008 0.000 0.991 23 E CA 1.159 57.525 56.400 -0.056 0.000 0.802 23 E CB -0.151 29.509 29.700 -0.065 0.000 0.759 23 E HN 0.563 nan 8.360 nan 0.000 0.447 24 R N 0.724 121.186 120.500 -0.063 0.000 2.113 24 R HA -0.196 4.122 4.340 -0.037 0.000 0.244 24 R C 2.395 178.771 176.300 0.128 0.000 1.142 24 R CA 1.462 57.548 56.100 -0.023 0.000 0.953 24 R CB -0.509 29.513 30.300 -0.462 0.000 0.860 24 R HN 0.143 nan 8.270 nan 0.000 0.438 25 A N 1.174 124.007 122.820 0.021 0.000 1.933 25 A HA -0.093 4.205 4.320 -0.037 0.000 0.218 25 A C 2.398 179.904 177.584 -0.130 0.000 1.175 25 A CA 1.621 53.600 52.037 -0.096 0.000 0.628 25 A CB -0.640 18.283 19.000 -0.128 0.000 0.814 25 A HN 0.424 nan 8.150 nan 0.000 0.444 26 A N -0.430 122.374 122.820 -0.026 0.000 1.877 26 A HA 0.036 4.334 4.320 -0.037 0.000 0.216 26 A C 2.397 179.944 177.584 -0.062 0.000 1.186 26 A CA 2.810 54.824 52.037 -0.039 0.000 0.620 26 A CB -0.878 18.122 19.000 -0.000 0.000 0.822 26 A HN 0.685 nan 8.150 nan 0.000 0.443 27 K N -0.548 119.835 120.400 -0.028 0.000 2.103 27 K HA 0.277 4.575 4.320 -0.037 0.000 0.204 27 K C 2.404 178.859 176.600 -0.241 0.000 1.052 27 K CA 1.749 57.961 56.287 -0.125 0.000 0.945 27 K CB -1.425 31.018 32.500 -0.095 0.000 0.722 27 K HN 0.888 nan 8.250 nan 0.000 0.443 28 A N 1.739 124.526 122.820 -0.054 0.000 1.873 28 A HA -0.262 4.036 4.320 -0.037 0.000 0.218 28 A C 2.376 179.889 177.584 -0.119 0.000 1.193 28 A CA 2.249 54.283 52.037 -0.006 0.000 0.629 28 A CB -0.445 18.666 19.000 0.184 0.000 0.826 28 A HN 0.608 nan 8.150 nan 0.000 0.447 29 K N -0.871 119.434 120.400 -0.158 0.000 2.020 29 K HA -0.183 4.115 4.320 -0.037 0.000 0.212 29 K C 2.432 178.955 176.600 -0.127 0.000 1.050 29 K CA 1.968 58.154 56.287 -0.169 0.000 0.929 29 K CB -0.474 31.912 32.500 -0.191 0.000 0.714 29 K HN 0.639 nan 8.250 nan 0.000 0.443 30 E N 1.760 121.886 120.200 -0.124 0.000 2.070 30 E HA -0.196 4.132 4.350 -0.037 0.000 0.197 30 E C 1.971 178.508 176.600 -0.104 0.000 1.004 30 E CA 1.654 57.992 56.400 -0.104 0.000 0.805 30 E CB -0.983 28.655 29.700 -0.104 0.000 0.744 30 E HN 0.278 nan 8.360 nan 0.000 0.451 31 L N -0.478 120.656 121.223 -0.148 0.000 1.961 31 L HA -0.124 4.194 4.340 -0.037 0.000 0.210 31 L C 3.024 179.870 176.870 -0.040 0.000 1.072 31 L CA 1.532 56.298 54.840 -0.123 0.000 0.749 31 L CB -0.552 41.376 42.059 -0.219 0.000 0.889 31 L HN 0.298 nan 8.230 nan 0.000 0.432 32 L N -0.132 121.073 121.223 -0.031 0.000 2.129 32 L HA -0.243 4.075 4.340 -0.037 0.000 0.212 32 L C 2.760 179.625 176.870 -0.009 0.000 1.087 32 L CA 1.144 55.989 54.840 0.008 0.000 0.757 32 L CB -0.832 41.190 42.059 -0.060 0.000 0.896 32 L HN 0.304 nan 8.230 nan 0.000 0.434 33 A N 0.249 123.045 122.820 -0.041 0.000 2.125 33 A HA -0.159 4.139 4.320 -0.037 0.000 0.219 33 A C 2.521 180.099 177.584 -0.010 0.000 1.156 33 A CA 1.974 53.990 52.037 -0.034 0.000 0.671 33 A CB -0.537 18.434 19.000 -0.049 0.000 0.794 33 A HN 0.413 nan 8.150 nan 0.000 0.459 34 K N -0.217 120.181 120.400 -0.002 0.000 2.356 34 K HA 0.111 4.409 4.320 -0.037 0.000 0.195 34 K C 0.692 177.314 176.600 0.035 0.000 1.037 34 K CA 0.337 56.629 56.287 0.009 0.000 1.014 34 K CB -0.448 32.050 32.500 -0.003 0.000 0.815 34 K HN 0.479 nan 8.250 nan 0.000 0.507 35 N N 1.772 120.511 118.700 0.064 0.000 2.452 35 N HA 0.057 4.775 4.740 -0.037 0.000 0.266 35 N C -1.904 173.663 175.510 0.095 0.000 1.175 35 N CA -1.811 51.306 53.050 0.110 0.000 0.945 35 N CB 1.804 40.421 38.487 0.217 0.000 1.063 35 N HN 0.100 nan 8.380 nan 0.000 0.472 36 P HA -0.022 nan 4.420 nan 0.000 0.241 36 P C 0.524 177.869 177.300 0.076 0.000 1.191 36 P CA 0.573 63.710 63.100 0.062 0.000 0.771 36 P CB 0.227 31.952 31.700 0.042 0.000 0.929 37 S N -1.306 114.463 115.700 0.116 0.000 2.577 37 S HA 0.193 4.641 4.470 -0.037 0.000 0.219 37 S C 0.717 175.415 174.600 0.162 0.000 0.962 37 S CA -0.488 57.791 58.200 0.132 0.000 0.921 37 S CB -0.704 62.581 63.200 0.143 0.000 0.789 37 S HN 0.019 nan 8.310 nan 0.000 0.497 38 I N 1.477 122.127 120.570 0.135 0.000 2.359 38 I HA 0.488 4.636 4.170 -0.037 0.000 0.294 38 I C 0.987 177.143 176.117 0.064 0.000 0.987 38 I CA -0.586 60.762 61.300 0.081 0.000 1.225 38 I CB 1.759 39.773 38.000 0.022 0.000 1.366 38 I HN 0.230 nan 8.210 nan 0.000 0.466 39 A N 5.245 128.109 122.820 0.073 0.000 2.140 39 A HA 0.153 4.451 4.320 -0.037 0.000 0.209 39 A C 0.524 178.197 177.584 0.149 0.000 1.181 39 A CA 0.690 52.781 52.037 0.090 0.000 0.824 39 A CB 0.258 19.308 19.000 0.083 0.000 0.879 39 A HN 0.789 nan 8.150 nan 0.000 0.480 40 H N -1.412 117.661 119.070 0.006 0.000 3.068 40 H HA 0.510 5.043 4.556 -0.037 0.000 0.342 40 H C -2.512 172.816 175.328 0.000 0.000 1.284 40 H CA -0.276 55.781 56.048 0.014 0.000 1.181 40 H CB 1.701 31.483 29.762 0.033 0.000 1.898 40 H HN -0.026 nan 8.280 nan 0.000 0.540 41 V N 4.852 124.375 119.914 -0.651 0.000 2.686 41 V HA 0.303 4.401 4.120 -0.037 0.000 0.306 41 V C -0.931 174.881 176.094 -0.470 0.000 1.065 41 V CA -0.696 61.361 62.300 -0.404 0.000 0.894 41 V CB 1.919 33.577 31.823 -0.274 0.000 1.004 41 V HN 0.546 nan 8.190 nan 0.000 0.424 42 F N 5.937 125.722 119.950 -0.275 0.000 2.467 42 F HA 0.752 5.260 4.527 -0.030 0.000 0.336 42 F C -1.301 174.433 175.800 -0.110 0.000 1.123 42 F CA -0.988 56.945 58.000 -0.113 0.000 0.964 42 F CB 1.497 40.561 39.000 0.107 0.000 1.136 42 F HN 0.421 nan 8.300 nan 0.000 0.447 43 F N 9.608 128.966 119.950 -0.986 0.000 2.445 43 F HA 0.488 4.992 4.527 -0.037 0.000 0.348 43 F C -1.804 173.391 175.800 -1.008 0.000 1.125 43 F CA -3.036 54.483 58.000 -0.802 0.000 0.983 43 F CB 1.396 40.099 39.000 -0.496 0.000 1.198 43 F HN 0.331 nan 8.300 nan 0.000 0.436 44 P HA -0.237 nan 4.420 nan 0.000 0.218 44 P C 1.218 177.914 177.300 -1.007 0.000 1.146 44 P CA 1.709 64.247 63.100 -0.936 0.000 0.820 44 P CB -0.056 31.234 31.700 -0.682 0.000 0.778 45 F N -0.483 118.771 119.950 -1.159 0.000 2.789 45 F HA 0.086 4.592 4.527 -0.035 0.000 0.300 45 F C 1.363 176.884 175.800 -0.465 0.000 1.132 45 F CA 0.008 57.548 58.000 -0.766 0.000 1.404 45 F CB -0.413 37.971 39.000 -1.027 0.000 1.114 45 F HN -0.166 nan 8.300 nan 0.000 0.584 49 F N 0.884 120.869 119.950 0.059 0.000 2.397 49 F HA 0.761 5.268 4.527 -0.033 0.000 0.331 49 F C 0.178 176.110 175.800 0.219 0.000 1.090 49 F CA -0.275 57.758 58.000 0.055 0.000 1.065 49 F CB 2.293 41.226 39.000 -0.111 0.000 1.184 49 F HN 0.364 nan 8.300 nan 0.000 0.499 50 T N 4.527 118.626 114.554 -0.759 0.000 2.809 50 T HA 0.150 4.478 4.350 -0.037 0.000 0.284 50 T C -1.439 172.830 174.700 -0.718 0.000 0.992 50 T CA -0.483 61.348 62.100 -0.448 0.000 0.957 50 T CB 0.715 69.426 68.868 -0.261 0.000 0.942 50 T HN 0.477 nan 8.240 nan 0.000 0.439 51 D N 4.384 124.683 120.400 -0.169 0.000 2.411 51 D HA 0.316 4.934 4.640 -0.037 0.000 0.225 51 D C -1.460 174.836 176.300 -0.007 0.000 1.156 51 D CA -2.351 51.669 54.000 0.033 0.000 0.874 51 D CB 1.526 42.514 40.800 0.314 0.000 1.034 51 D HN 0.099 nan 8.370 nan 0.000 0.502 52 P HA -0.118 nan 4.420 nan 0.000 0.217 52 P C -0.185 177.120 177.300 0.007 0.000 1.148 52 P CA 1.119 64.206 63.100 -0.021 0.000 0.834 52 P CB 0.259 31.951 31.700 -0.013 0.000 0.783 53 D N -1.325 119.095 120.400 0.035 0.000 2.460 53 D HA 0.049 4.667 4.640 -0.037 0.000 0.229 53 D C 0.127 176.449 176.300 0.036 0.000 1.170 53 D CA 0.159 54.180 54.000 0.035 0.000 0.827 53 D CB -0.333 40.494 40.800 0.046 0.000 0.973 53 D HN 0.229 nan 8.370 nan 0.000 0.496 54 E N 1.034 121.251 120.200 0.029 0.000 2.121 54 E HA 0.355 4.683 4.350 -0.037 0.000 0.255 54 E C 0.392 176.985 176.600 -0.012 0.000 0.906 54 E CA -0.438 55.972 56.400 0.016 0.000 0.745 54 E CB 0.231 29.948 29.700 0.027 0.000 1.155 54 E HN 0.150 nan 8.360 nan 0.000 0.424 58 E N 1.544 121.644 120.200 -0.167 0.000 2.241 58 E HA 0.562 4.890 4.350 -0.037 0.000 0.263 58 E C -0.378 176.128 176.600 -0.156 0.000 0.882 58 E CA -0.740 55.583 56.400 -0.128 0.000 0.769 58 E CB 0.967 30.614 29.700 -0.088 0.000 1.185 58 E HN 0.547 nan 8.360 nan 0.000 0.415 59 I N 2.127 122.626 120.570 -0.118 0.000 2.668 59 I HA 0.322 4.470 4.170 -0.037 0.000 0.285 59 I C 1.708 177.790 176.117 -0.058 0.000 1.168 59 I CA 1.848 63.093 61.300 -0.092 0.000 1.424 59 I CB 0.594 38.585 38.000 -0.015 0.000 1.377 59 I HN 1.072 nan 8.210 nan 0.000 0.560 60 G N 4.121 112.890 108.800 -0.052 0.000 2.176 60 G HA2 -0.187 3.751 3.960 -0.037 0.000 0.253 60 G HA3 -0.187 3.751 3.960 -0.037 0.000 0.253 60 G C 0.455 175.334 174.900 -0.036 0.000 0.979 60 G CA -0.084 45.005 45.100 -0.018 0.000 0.641 60 G HN 0.959 nan 8.290 nan 0.000 0.530 61 G N -0.677 108.080 108.800 -0.072 0.000 2.606 61 G HA2 0.591 4.529 3.960 -0.037 0.000 0.262 61 G HA3 0.591 4.529 3.960 -0.037 0.000 0.262 61 G C 0.136 174.994 174.900 -0.069 0.000 1.394 61 G CA -0.721 44.340 45.100 -0.065 0.000 1.044 61 G HN 0.349 nan 8.290 nan 0.000 0.553 62 I N 1.491 122.028 120.570 -0.057 0.000 2.436 62 I HA 0.256 4.404 4.170 -0.037 0.000 0.289 62 I C 0.112 176.189 176.117 -0.067 0.000 1.083 62 I CA -0.197 61.079 61.300 -0.040 0.000 1.372 62 I CB 0.495 38.480 38.000 -0.024 0.000 1.408 62 I HN 0.194 nan 8.210 nan 0.000 0.516 63 R N 3.964 124.433 120.500 -0.051 0.000 2.668 63 R HA 0.388 4.706 4.340 -0.037 0.000 0.279 63 R C 0.145 176.484 176.300 0.065 0.000 0.976 63 R CA -0.742 55.317 56.100 -0.068 0.000 0.978 63 R CB 1.357 31.578 30.300 -0.132 0.000 1.133 63 R HN 0.695 nan 8.270 nan 0.000 0.484 64 S N 0.555 116.316 115.700 0.102 0.000 2.579 64 S HA -0.010 4.438 4.470 -0.037 0.000 0.275 64 S C 1.240 175.957 174.600 0.194 0.000 1.345 64 S CA -0.492 57.791 58.200 0.138 0.000 1.031 64 S CB 0.608 63.902 63.200 0.157 0.000 0.892 64 S HN 0.613 nan 8.310 nan 0.000 0.529 65 M N 2.740 122.414 119.600 0.123 0.000 2.213 65 M HA -0.012 4.446 4.480 -0.037 0.000 0.263 65 M C 1.664 178.019 176.300 0.091 0.000 1.062 65 M CA 1.328 56.683 55.300 0.090 0.000 1.105 65 M CB -1.081 31.546 32.600 0.045 0.000 1.385 65 M HN 0.679 nan 8.290 nan 0.000 0.417 66 V N -1.059 118.928 119.914 0.122 0.000 2.295 66 V HA -0.295 3.803 4.120 -0.037 0.000 0.246 66 V C 2.029 178.188 176.094 0.108 0.000 1.049 66 V CA 2.194 64.558 62.300 0.107 0.000 1.024 66 V CB -1.165 30.768 31.823 0.183 0.000 0.648 66 V HN 0.796 nan 8.190 nan 0.000 0.447 67 W N 1.136 122.502 121.300 0.110 0.000 2.358 67 W HA -0.164 4.477 4.660 -0.032 0.000 0.303 67 W C 2.663 179.193 176.519 0.020 0.000 1.208 67 W CA 1.714 59.159 57.345 0.166 0.000 1.274 67 W CB -0.151 29.424 29.460 0.192 0.000 1.138 67 W HN 0.043 nan 8.180 nan 0.000 0.515 68 R N 0.083 120.701 120.500 0.197 0.000 2.073 68 R HA -0.172 4.146 4.340 -0.037 0.000 0.234 68 R C 1.904 178.082 176.300 -0.203 0.000 1.134 68 R CA 1.897 57.990 56.100 -0.012 0.000 0.952 68 R CB -0.777 29.594 30.300 0.117 0.000 0.850 68 R HN 0.139 nan 8.270 nan 0.000 0.433 69 D N 0.423 120.732 120.400 -0.151 0.000 2.097 69 D HA -0.135 4.483 4.640 -0.037 0.000 0.195 69 D C 1.841 177.986 176.300 -0.258 0.000 0.989 69 D CA 1.615 55.527 54.000 -0.148 0.000 0.827 69 D CB -0.249 40.481 40.800 -0.116 0.000 0.966 69 D HN 0.257 nan 8.370 nan 0.000 0.456 70 A N 0.411 122.941 122.820 -0.483 0.000 1.902 70 A HA -0.153 4.144 4.320 -0.037 0.000 0.217 70 A C 2.390 179.612 177.584 -0.603 0.000 1.181 70 A CA 2.159 53.757 52.037 -0.731 0.000 0.623 70 A CB -0.841 17.154 19.000 -1.674 0.000 0.818 70 A HN 0.225 nan 8.150 nan 0.000 0.443 71 T N -1.632 112.504 114.554 -0.696 0.000 2.737 71 T HA -0.133 4.195 4.350 -0.037 0.000 0.265 71 T C 1.834 176.306 174.700 -0.380 0.000 1.038 71 T CA 1.524 63.237 62.100 -0.644 0.000 1.144 71 T CB -0.468 67.679 68.868 -1.201 0.000 0.866 71 T HN 0.542 nan 8.240 nan 0.000 0.434 72 Y N 2.127 122.165 120.300 -0.436 0.000 2.165 72 Y HA -0.222 4.304 4.550 -0.039 0.000 0.286 72 Y C 2.701 178.442 175.900 -0.265 0.000 1.155 72 Y CA 1.765 59.678 58.100 -0.312 0.000 1.164 72 Y CB -0.508 37.791 38.460 -0.268 0.000 0.978 72 Y HN 0.081 nan 8.280 nan 0.000 0.513 73 Q N 0.720 120.362 119.800 -0.263 0.000 2.084 73 Q HA -0.180 4.138 4.340 -0.037 0.000 0.202 73 Q C 1.855 177.671 176.000 -0.306 0.000 0.978 73 Q CA 2.086 57.701 55.803 -0.313 0.000 0.844 73 Q CB -0.539 28.075 28.738 -0.208 0.000 0.898 73 Q HN 0.464 nan 8.270 nan 0.000 0.426 74 N N 0.733 119.284 118.700 -0.249 0.000 2.149 74 N HA -0.144 4.574 4.740 -0.037 0.000 0.188 74 N C 1.007 176.428 175.510 -0.149 0.000 1.019 74 N CA 1.518 54.474 53.050 -0.156 0.000 0.857 74 N CB -0.297 38.158 38.487 -0.053 0.000 0.997 74 N HN 0.369 nan 8.380 nan 0.000 0.426 75 D N 0.537 120.837 120.400 -0.168 0.000 2.103 75 D HA -0.008 4.610 4.640 -0.037 0.000 0.199 75 D C 2.173 178.268 176.300 -0.341 0.000 0.978 75 D CA 0.403 54.355 54.000 -0.079 0.000 0.829 75 D CB -0.328 40.407 40.800 -0.109 0.000 0.981 75 D HN 0.207 nan 8.370 nan 0.000 0.464 76 L N 0.593 121.493 121.223 -0.539 0.000 2.131 76 L HA -0.136 4.182 4.340 -0.037 0.000 0.210 76 L C 2.358 178.983 176.870 -0.408 0.000 1.092 76 L CA 1.063 55.541 54.840 -0.603 0.000 0.759 76 L CB -0.636 41.021 42.059 -0.670 0.000 0.903 76 L HN 0.052 nan 8.230 nan 0.000 0.435 77 T N -0.264 114.075 114.554 -0.359 0.000 2.777 77 T HA -0.113 4.215 4.350 -0.037 0.000 0.266 77 T C 1.832 176.291 174.700 -0.400 0.000 1.040 77 T CA 1.366 63.278 62.100 -0.313 0.000 1.141 77 T CB -0.404 68.297 68.868 -0.279 0.000 0.868 77 T HN 0.558 nan 8.240 nan 0.000 0.444 78 G N 1.010 109.458 108.800 -0.585 0.000 2.422 78 G HA2 -0.113 3.825 3.960 -0.037 0.000 0.218 78 G HA3 -0.113 3.825 3.960 -0.037 0.000 0.218 78 G C 1.526 176.241 174.900 -0.309 0.000 1.146 78 G CA 0.359 45.023 45.100 -0.725 0.000 0.769 78 G HN 0.479 nan 8.290 nan 0.000 0.547 79 I N 0.635 120.923 120.570 -0.470 0.000 2.315 79 I HA -0.144 4.004 4.170 -0.037 0.000 0.248 79 I C 3.011 179.025 176.117 -0.172 0.000 1.117 79 I CA 1.182 62.218 61.300 -0.440 0.000 1.404 79 I CB -0.142 37.542 38.000 -0.527 0.000 1.071 79 I HN 0.290 nan 8.210 nan 0.000 0.419 80 S N 1.270 116.875 115.700 -0.159 0.000 2.356 80 S HA -0.255 4.193 4.470 -0.037 0.000 0.223 80 S C 1.883 176.439 174.600 -0.072 0.000 1.032 80 S CA 2.274 60.428 58.200 -0.077 0.000 1.005 80 S CB -0.408 62.742 63.200 -0.084 0.000 0.867 80 S HN 0.480 nan 8.310 nan 0.000 0.449 81 N N 1.439 120.071 118.700 -0.113 0.000 2.166 81 N HA 0.083 4.801 4.740 -0.037 0.000 0.186 81 N C 0.480 175.973 175.510 -0.028 0.000 1.019 81 N CA 1.011 54.008 53.050 -0.089 0.000 0.856 81 N CB -0.568 37.832 38.487 -0.145 0.000 0.993 81 N HN 0.514 nan 8.380 nan 0.000 0.426 82 A N -0.935 121.884 122.820 -0.002 0.000 2.448 82 A HA 0.203 4.501 4.320 -0.037 0.000 0.239 82 A C 1.342 178.961 177.584 0.059 0.000 1.080 82 A CA 0.584 52.659 52.037 0.064 0.000 0.779 82 A CB -0.022 19.049 19.000 0.118 0.000 1.026 82 A HN 0.552 nan 8.150 nan 0.000 0.499 83 T N -2.795 111.807 114.554 0.080 0.000 3.023 83 T HA 0.258 4.586 4.350 -0.037 0.000 0.249 83 T C 0.613 175.386 174.700 0.122 0.000 1.050 83 T CA 0.672 62.826 62.100 0.091 0.000 1.088 83 T CB -1.159 67.769 68.868 0.100 0.000 0.946 83 T HN 1.674 nan 8.240 nan 0.000 0.480 84 C N -0.340 119.038 119.300 0.130 0.000 3.288 84 C HA 0.916 5.354 4.460 -0.037 0.000 0.318 84 C C 0.086 175.162 174.990 0.144 0.000 1.356 84 C CA -0.841 58.278 59.018 0.169 0.000 1.359 84 C CB 1.276 29.174 27.740 0.262 0.000 1.688 84 C HN 0.548 nan 8.230 nan 0.000 0.467 85 G N 0.356 109.266 108.800 0.183 0.000 2.416 85 G HA2 0.662 4.600 3.960 -0.037 0.000 0.329 85 G HA3 0.662 4.600 3.960 -0.037 0.000 0.329 85 G C -1.426 173.481 174.900 0.012 0.000 1.173 85 G CA -0.561 44.601 45.100 0.103 0.000 0.929 85 G HN 1.222 nan 8.290 nan 0.000 0.475 86 V N 2.246 122.006 119.914 -0.256 0.000 2.376 86 V HA 0.426 4.524 4.120 -0.037 0.000 0.287 86 V C -1.141 174.767 176.094 -0.310 0.000 1.015 86 V CA -0.598 61.628 62.300 -0.124 0.000 0.834 86 V CB 0.814 32.605 31.823 -0.054 0.000 1.001 86 V HN 0.587 nan 8.190 nan 0.000 0.428 87 F N 5.034 125.085 119.950 0.168 0.000 2.402 87 F HA 0.536 5.038 4.527 -0.041 0.000 0.355 87 F C -0.053 175.902 175.800 0.258 0.000 1.123 87 F CA -0.828 57.304 58.000 0.221 0.000 1.021 87 F CB 1.649 40.772 39.000 0.206 0.000 1.160 87 F HN 0.224 nan 8.300 nan 0.000 0.451 88 L N 5.262 126.740 121.223 0.425 0.000 2.404 88 L HA 0.089 4.407 4.340 -0.037 0.000 0.277 88 L C -0.678 176.493 176.870 0.502 0.000 1.184 88 L CA -0.175 54.941 54.840 0.459 0.000 1.013 88 L CB -1.129 41.110 42.059 0.300 0.000 1.318 88 L HN 0.429 nan 8.230 nan 0.000 0.435 89 Y N 2.382 122.886 120.300 0.339 0.000 2.477 89 Y HA 0.144 4.673 4.550 -0.036 0.000 0.349 89 Y C 0.643 176.699 175.900 0.260 0.000 0.977 89 Y CA -0.631 57.621 58.100 0.254 0.000 1.214 89 Y CB 0.315 38.870 38.460 0.159 0.000 1.124 89 Y HN 0.465 nan 8.280 nan 0.000 0.521 90 D N 6.109 126.519 120.400 0.017 0.000 2.346 90 D HA -0.008 4.610 4.640 -0.037 0.000 0.260 90 D C 0.784 177.024 176.300 -0.100 0.000 1.252 90 D CA 0.057 54.066 54.000 0.015 0.000 0.895 90 D CB 0.889 41.665 40.800 -0.040 0.000 1.097 90 D HN 0.592 nan 8.370 nan 0.000 0.489 91 M N 2.520 122.152 119.600 0.054 0.000 2.562 91 M HA -0.056 4.402 4.480 -0.037 0.000 0.257 91 M C 0.776 177.108 176.300 0.053 0.000 1.099 91 M CA 0.599 55.943 55.300 0.075 0.000 1.099 91 M CB -0.235 32.477 32.600 0.186 0.000 1.427 91 M HN 0.329 nan 8.290 nan 0.000 0.489 92 D N -0.139 120.282 120.400 0.035 0.000 2.216 92 D HA -0.032 4.586 4.640 -0.037 0.000 0.208 92 D C 1.008 177.307 176.300 -0.001 0.000 0.960 92 D CA 0.688 54.703 54.000 0.025 0.000 0.861 92 D CB 0.269 41.084 40.800 0.025 0.000 0.985 92 D HN 0.366 nan 8.370 nan 0.000 0.493 93 Q N 1.054 120.836 119.800 -0.029 0.000 2.798 93 Q HA 0.270 4.588 4.340 -0.037 0.000 0.250 93 Q C -0.894 175.055 176.000 -0.085 0.000 1.006 93 Q CA -0.305 55.475 55.803 -0.038 0.000 0.759 93 Q CB 0.346 29.066 28.738 -0.030 0.000 1.201 93 Q HN 0.074 nan 8.270 nan 0.000 0.486 94 L N 2.696 123.866 121.223 -0.089 0.000 2.628 94 L HA 0.030 4.348 4.340 -0.037 0.000 0.274 94 L C 0.397 177.212 176.870 -0.091 0.000 1.209 94 L CA 0.568 55.313 54.840 -0.158 0.000 0.930 94 L CB 0.177 42.213 42.059 -0.037 0.000 1.183 94 L HN 0.539 nan 8.230 nan 0.000 0.492 95 D N 3.688 124.007 120.400 -0.136 0.000 2.359 95 D HA 0.007 4.625 4.640 -0.037 0.000 0.230 95 D C 0.547 176.911 176.300 0.107 0.000 1.118 95 D CA -0.460 53.550 54.000 0.017 0.000 0.844 95 D CB 1.361 42.197 40.800 0.061 0.000 1.059 95 D HN 0.570 nan 8.370 nan 0.000 0.493 96 D N 2.566 123.036 120.400 0.117 0.000 2.269 96 D HA -0.093 4.525 4.640 -0.037 0.000 0.208 96 D C 1.735 178.154 176.300 0.198 0.000 0.963 96 D CA 0.457 54.551 54.000 0.156 0.000 0.864 96 D CB -0.383 40.491 40.800 0.125 0.000 0.936 96 D HN 0.524 nan 8.370 nan 0.000 0.505 97 G N 0.422 109.330 108.800 0.179 0.000 2.404 97 G HA2 -0.231 3.707 3.960 -0.037 0.000 0.215 97 G HA3 -0.231 3.707 3.960 -0.037 0.000 0.215 97 G C 1.824 176.902 174.900 0.296 0.000 1.174 97 G CA 0.910 46.124 45.100 0.190 0.000 0.780 97 G HN 0.338 nan 8.290 nan 0.000 0.537 98 S N 1.086 116.976 115.700 0.317 0.000 2.368 98 S HA -0.020 4.428 4.470 -0.037 0.000 0.225 98 S C 2.808 177.484 174.600 0.126 0.000 1.030 98 S CA 1.222 59.638 58.200 0.359 0.000 0.999 98 S CB -0.419 63.073 63.200 0.487 0.000 0.844 98 S HN 0.578 nan 8.310 nan 0.000 0.459 99 A N 1.078 124.029 122.820 0.218 0.000 1.908 99 A HA -0.122 4.176 4.320 -0.037 0.000 0.218 99 A C 1.903 179.537 177.584 0.082 0.000 1.181 99 A CA 1.633 53.732 52.037 0.104 0.000 0.627 99 A CB -0.981 18.136 19.000 0.194 0.000 0.818 99 A HN 0.530 nan 8.150 nan 0.000 0.445 100 F N 0.994 120.971 119.950 0.046 0.000 2.091 100 F HA -0.232 4.277 4.527 -0.031 0.000 0.299 100 F C 2.202 178.046 175.800 0.073 0.000 1.103 100 F CA 2.407 60.450 58.000 0.072 0.000 1.228 100 F CB -0.243 38.822 39.000 0.108 0.000 0.984 100 F HN 0.370 nan 8.300 nan 0.000 0.477 101 E N 0.528 120.950 120.200 0.370 0.000 2.110 101 E HA -0.202 4.126 4.350 -0.037 0.000 0.193 101 E C 2.294 178.924 176.600 0.050 0.000 0.988 101 E CA 1.618 58.178 56.400 0.266 0.000 0.804 101 E CB -0.247 29.742 29.700 0.482 0.000 0.745 101 E HN 0.534 nan 8.360 nan 0.000 0.458 102 I N 0.803 121.205 120.570 -0.281 0.000 2.226 102 I HA -0.181 3.967 4.170 -0.037 0.000 0.245 102 I C 2.541 178.558 176.117 -0.165 0.000 1.100 102 I CA 1.190 62.262 61.300 -0.380 0.000 1.374 102 I CB -0.507 37.138 38.000 -0.592 0.000 1.057 102 I HN 0.169 nan 8.210 nan 0.000 0.413 103 G N 0.334 109.035 108.800 -0.166 0.000 2.402 103 G HA2 -0.279 3.659 3.960 -0.037 0.000 0.216 103 G HA3 -0.279 3.659 3.960 -0.037 0.000 0.216 103 G C 1.628 176.420 174.900 -0.180 0.000 1.162 103 G CA 0.332 45.327 45.100 -0.176 0.000 0.777 103 G HN 0.271 nan 8.290 nan 0.000 0.539 104 F N 1.076 120.825 119.950 -0.335 0.000 2.069 104 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 104 F C 2.905 178.593 175.800 -0.187 0.000 1.113 104 F CA 1.765 59.582 58.000 -0.306 0.000 1.214 104 F CB -0.044 38.765 39.000 -0.318 0.000 0.978 104 F HN 0.035 nan 8.300 nan 0.000 0.474 105 M N -0.665 119.004 119.600 0.116 0.000 2.159 105 M HA -0.204 4.254 4.480 -0.037 0.000 0.263 105 M C 2.156 178.437 176.300 -0.031 0.000 1.063 105 M CA 1.300 56.647 55.300 0.077 0.000 1.110 105 M CB -0.400 32.298 32.600 0.164 0.000 1.374 105 M HN -0.011 nan 8.290 nan 0.000 0.411 106 R N 0.307 120.762 120.500 -0.076 0.000 2.092 106 R HA 0.025 4.343 4.340 -0.037 0.000 0.231 106 R C 2.211 178.359 176.300 -0.253 0.000 1.119 106 R CA 1.478 57.506 56.100 -0.119 0.000 0.970 106 R CB -1.133 29.099 30.300 -0.114 0.000 0.864 106 R HN 0.402 nan 8.270 nan 0.000 0.440 107 A N 0.574 123.209 122.820 -0.307 0.000 2.019 107 A HA -0.076 4.222 4.320 -0.037 0.000 0.219 107 A C 1.969 179.265 177.584 -0.480 0.000 1.164 107 A CA 1.143 52.929 52.037 -0.417 0.000 0.644 107 A CB -0.334 18.405 19.000 -0.435 0.000 0.805 107 A HN 0.210 nan 8.150 nan 0.000 0.449 108 M N -2.076 117.319 119.600 -0.342 0.000 2.561 108 M HA 0.101 4.559 4.480 -0.037 0.000 0.238 108 M C 0.247 176.510 176.300 -0.062 0.000 1.131 108 M CA 0.456 55.636 55.300 -0.201 0.000 1.046 108 M CB -0.272 32.261 32.600 -0.111 0.000 1.532 108 M HN 0.642 nan 8.290 nan 0.000 0.497 109 H N -1.417 117.619 119.070 -0.057 0.000 3.211 109 H HA -0.145 4.374 4.556 -0.061 0.000 0.240 109 H C -0.241 175.089 175.328 0.002 0.000 1.148 109 H CA 0.622 56.653 56.048 -0.028 0.000 1.160 109 H CB -1.426 28.319 29.762 -0.028 0.000 1.232 109 H HN 0.372 nan 8.280 nan 0.000 0.321 110 K N 2.059 122.512 120.400 0.089 0.000 2.185 110 K HA 0.232 4.530 4.320 -0.037 0.000 0.271 110 K C -2.229 174.438 176.600 0.111 0.000 1.013 110 K CA -1.514 54.834 56.287 0.101 0.000 0.943 110 K CB 0.654 33.210 32.500 0.094 0.000 0.998 110 K HN 0.020 nan 8.250 nan 0.000 0.468 111 P HA 0.062 nan 4.420 nan 0.000 0.275 111 P C -0.804 176.601 177.300 0.175 0.000 1.227 111 P CA -0.247 62.940 63.100 0.145 0.000 0.781 111 P CB 0.852 32.655 31.700 0.171 0.000 0.906 112 V N 5.056 125.065 119.914 0.159 0.000 2.483 112 V HA 0.335 4.433 4.120 -0.037 0.000 0.297 112 V C 0.415 176.607 176.094 0.163 0.000 1.027 112 V CA -0.582 61.845 62.300 0.212 0.000 0.855 112 V CB 1.659 33.594 31.823 0.187 0.000 0.995 112 V HN 0.426 nan 8.190 nan 0.000 0.424 113 I N 5.600 126.281 120.570 0.185 0.000 2.312 113 I HA 0.332 4.480 4.170 -0.037 0.000 0.290 113 I C -0.518 175.678 176.117 0.132 0.000 1.008 113 I CA -0.541 60.809 61.300 0.082 0.000 1.226 113 I CB 1.537 39.541 38.000 0.007 0.000 1.371 113 I HN 0.409 nan 8.210 nan 0.000 0.468 114 L N 8.717 129.972 121.223 0.053 0.000 2.265 114 L HA 0.373 4.691 4.340 -0.037 0.000 0.288 114 L C -0.366 176.512 176.870 0.013 0.000 1.058 114 L CA -0.075 54.789 54.840 0.040 0.000 0.809 114 L CB 1.286 43.287 42.059 -0.096 0.000 1.179 114 L HN 0.306 nan 8.230 nan 0.000 0.429 115 V N 7.746 127.695 119.914 0.058 0.000 2.235 115 V HA 0.376 4.474 4.120 -0.037 0.000 0.266 115 V C -2.127 173.869 176.094 -0.164 0.000 1.055 115 V CA -1.228 61.027 62.300 -0.076 0.000 0.844 115 V CB 0.584 32.400 31.823 -0.011 0.000 1.097 115 V HN 0.685 nan 8.190 nan 0.000 0.453 116 P HA 0.475 nan 4.420 nan 0.000 0.281 116 P C -1.110 175.939 177.300 -0.419 0.000 1.249 116 P CA -0.252 62.804 63.100 -0.074 0.000 0.810 116 P CB 1.328 33.073 31.700 0.074 0.000 1.008 117 F N -0.519 119.461 119.950 0.052 0.000 2.576 117 F HA 0.414 4.918 4.527 -0.038 0.000 0.313 117 F C 1.449 177.273 175.800 0.040 0.000 1.078 117 F CA -0.357 57.646 58.000 0.005 0.000 0.921 117 F CB 2.340 41.309 39.000 -0.051 0.000 1.232 117 F HN 0.231 nan 8.300 nan 0.000 0.459 118 T N -0.261 114.413 114.554 0.199 0.000 2.992 118 T HA 0.214 4.542 4.350 -0.037 0.000 0.255 118 T C 1.394 176.152 174.700 0.097 0.000 0.938 118 T CA 1.338 63.519 62.100 0.135 0.000 0.895 118 T CB -0.270 68.663 68.868 0.108 0.000 1.221 118 T HN 0.846 nan 8.240 nan 0.000 0.512 119 E N -0.842 119.416 120.200 0.096 0.000 3.436 119 E HA -0.314 4.014 4.350 -0.037 0.000 0.284 119 E C 0.425 177.051 176.600 0.043 0.000 0.830 119 E CA 2.995 59.432 56.400 0.062 0.000 0.908 119 E CB -2.981 26.747 29.700 0.046 0.000 1.458 119 E HN 1.546 nan 8.360 nan 0.000 0.467 120 H N -2.053 117.044 119.070 0.045 0.000 2.429 120 H HA 0.666 5.200 4.556 -0.037 0.000 0.231 120 H C -1.296 174.049 175.328 0.028 0.000 1.416 120 H CA -0.844 55.223 56.048 0.032 0.000 1.443 120 H CB 0.595 30.375 29.762 0.030 0.000 1.591 120 H HN 0.222 nan 8.280 nan 0.000 0.507 121 P HA -0.160 nan 4.420 nan 0.000 0.221 121 P C 1.150 178.452 177.300 0.003 0.000 1.145 121 P CA 1.517 64.623 63.100 0.009 0.000 0.795 121 P CB 0.383 32.087 31.700 0.007 0.000 0.775 122 E N 0.058 120.262 120.200 0.007 0.000 2.085 122 E HA -0.097 4.230 4.350 -0.037 0.000 0.194 122 E C 1.244 177.847 176.600 0.004 0.000 0.994 122 E CA 1.334 57.736 56.400 0.004 0.000 0.801 122 E CB -1.445 28.258 29.700 0.005 0.000 0.743 122 E HN 0.218 nan 8.360 nan 0.000 0.453 123 K N 1.439 121.845 120.400 0.010 0.000 2.270 123 K HA 0.505 4.803 4.320 -0.037 0.000 0.276 123 K C 0.253 176.861 176.600 0.013 0.000 1.023 123 K CA 0.316 56.611 56.287 0.013 0.000 0.955 123 K CB -0.795 31.718 32.500 0.022 0.000 0.975 123 K HN 0.344 nan 8.250 nan 0.000 0.471 124 E N 0.834 121.042 120.200 0.013 0.000 2.465 124 E HA 0.432 4.760 4.350 -0.037 0.000 0.260 124 E C 0.614 177.234 176.600 0.033 0.000 0.980 124 E CA 0.215 56.622 56.400 0.012 0.000 0.927 124 E CB -0.709 29.003 29.700 0.019 0.000 0.934 124 E HN 1.134 nan 8.360 nan 0.000 0.459 125 K N 1.215 121.607 120.400 -0.013 0.000 2.294 125 K HA 0.549 4.847 4.320 -0.037 0.000 0.288 125 K C 0.351 177.055 176.600 0.174 0.000 1.072 125 K CA 0.378 56.654 56.287 -0.018 0.000 0.960 125 K CB -0.625 31.640 32.500 -0.392 0.000 1.043 125 K HN 1.139 nan 8.250 nan 0.000 0.455 126 K N 1.512 122.117 120.400 0.341 0.000 2.295 126 K HA 0.962 5.260 4.320 -0.037 0.000 0.239 126 K C -0.360 176.537 176.600 0.495 0.000 0.991 126 K CA -0.478 56.071 56.287 0.437 0.000 0.845 126 K CB 1.850 34.590 32.500 0.400 0.000 1.197 126 K HN 0.936 nan 8.250 nan 0.000 0.441 127 M N 1.684 121.456 119.600 0.286 0.000 2.373 127 M HA 0.266 4.724 4.480 -0.037 0.000 0.290 127 M C -1.278 174.617 176.300 -0.674 0.000 1.143 127 M CA -0.619 54.622 55.300 -0.099 0.000 0.949 127 M CB 2.017 34.464 32.600 -0.256 0.000 1.756 127 M HN 0.976 nan 8.290 nan 0.000 0.494 128 N N 1.902 120.069 118.700 -0.890 0.000 2.395 128 N HA 0.037 4.755 4.740 -0.037 0.000 0.246 128 N C 0.738 175.972 175.510 -0.460 0.000 1.246 128 N CA -0.087 52.405 53.050 -0.929 0.000 0.879 128 N CB 0.831 39.070 38.487 -0.414 0.000 1.098 128 N HN 0.689 nan 8.380 nan 0.000 0.444 129 L N 3.278 124.300 121.223 -0.336 0.000 1.971 129 L HA -0.058 4.260 4.340 -0.037 0.000 0.215 129 L C 0.433 177.206 176.870 -0.160 0.000 1.072 129 L CA 1.653 56.381 54.840 -0.187 0.000 0.758 129 L CB -0.489 41.502 42.059 -0.113 0.000 0.889 129 L HN 0.664 nan 8.230 nan 0.000 0.433 130 M N -0.295 119.219 119.600 -0.143 0.000 2.217 130 M HA 0.178 4.636 4.480 -0.037 0.000 0.352 130 M C 0.970 177.171 176.300 -0.166 0.000 1.376 130 M CA 0.349 55.573 55.300 -0.127 0.000 1.107 130 M CB 0.353 32.894 32.600 -0.098 0.000 1.723 130 M HN 0.498 nan 8.290 nan 0.000 0.461 131 I N 2.028 122.489 120.570 -0.182 0.000 4.422 131 I HA -0.272 3.876 4.170 -0.037 0.000 0.223 131 I C 1.413 177.391 176.117 -0.233 0.000 0.451 131 I CA 1.805 62.957 61.300 -0.245 0.000 1.375 131 I CB -1.544 36.282 38.000 -0.290 0.000 3.625 131 I HN 0.660 nan 8.210 nan 0.000 1.101 132 A N 0.331 123.021 122.820 -0.217 0.000 1.873 132 A HA -0.116 4.182 4.320 -0.037 0.000 0.215 132 A C 1.882 179.388 177.584 -0.129 0.000 1.186 132 A CA 2.032 53.956 52.037 -0.190 0.000 0.616 132 A CB -0.495 18.403 19.000 -0.170 0.000 0.823 132 A HN 0.641 nan 8.150 nan 0.000 0.442 133 Q N -0.783 118.950 119.800 -0.113 0.000 2.302 133 Q HA 0.026 4.344 4.340 -0.037 0.000 0.202 133 Q C 2.134 178.087 176.000 -0.079 0.000 0.936 133 Q CA 1.119 56.874 55.803 -0.079 0.000 0.886 133 Q CB -0.646 28.052 28.738 -0.067 0.000 0.986 133 Q HN 0.627 nan 8.270 nan 0.000 0.487 134 G N 0.570 109.308 108.800 -0.105 0.000 2.394 134 G HA2 -0.065 3.873 3.960 -0.037 0.000 0.215 134 G HA3 -0.065 3.873 3.960 -0.037 0.000 0.215 134 G C 0.791 175.640 174.900 -0.086 0.000 1.165 134 G CA 0.139 45.178 45.100 -0.101 0.000 0.784 134 G HN 0.170 nan 8.290 nan 0.000 0.535 135 V N 1.384 121.234 119.914 -0.107 0.000 2.843 135 V HA 0.201 4.299 4.120 -0.037 0.000 0.305 135 V C 1.846 177.921 176.094 -0.032 0.000 1.065 135 V CA 1.077 63.333 62.300 -0.074 0.000 1.116 135 V CB 1.445 33.200 31.823 -0.114 0.000 0.968 135 V HN 0.499 nan 8.190 nan 0.000 0.487 136 T N -0.677 113.882 114.554 0.009 0.000 3.037 136 T HA 0.136 4.464 4.350 -0.037 0.000 0.252 136 T C 0.564 175.284 174.700 0.034 0.000 1.073 136 T CA 0.245 62.362 62.100 0.029 0.000 1.091 136 T CB 0.274 69.178 68.868 0.060 0.000 0.935 136 T HN 0.615 nan 8.240 nan 0.000 0.488 137 T N 1.539 116.106 114.554 0.022 0.000 3.032 137 T HA 0.594 4.921 4.350 -0.037 0.000 0.312 137 T C -1.558 173.125 174.700 -0.030 0.000 1.078 137 T CA -0.616 61.489 62.100 0.008 0.000 1.028 137 T CB 2.206 71.079 68.868 0.008 0.000 1.091 137 T HN 0.370 nan 8.240 nan 0.000 0.457 138 I N 3.833 124.388 120.570 -0.025 0.000 2.433 138 I HA 0.638 4.786 4.170 -0.037 0.000 0.292 138 I C -1.374 174.725 176.117 -0.029 0.000 1.001 138 I CA -1.266 60.014 61.300 -0.033 0.000 1.119 138 I CB 0.750 38.737 38.000 -0.021 0.000 1.289 138 I HN 0.640 nan 8.210 nan 0.000 0.438 139 I N 6.561 127.103 120.570 -0.047 0.000 2.448 139 I HA 0.202 4.350 4.170 -0.037 0.000 0.281 139 I C -0.697 175.378 176.117 -0.071 0.000 1.027 139 I CA -0.600 60.676 61.300 -0.041 0.000 1.111 139 I CB 1.621 39.593 38.000 -0.046 0.000 1.236 139 I HN 0.569 nan 8.210 nan 0.000 0.452 140 D N 4.336 124.702 120.400 -0.056 0.000 2.487 140 D HA 0.079 4.697 4.640 -0.037 0.000 0.243 140 D C 1.350 177.506 176.300 -0.240 0.000 1.154 140 D CA 0.590 54.519 54.000 -0.119 0.000 0.876 140 D CB 1.360 42.130 40.800 -0.049 0.000 1.161 140 D HN 0.686 nan 8.370 nan 0.000 0.478 141 G N 3.458 111.901 108.800 -0.594 0.000 2.494 141 G HA2 -0.191 3.747 3.960 -0.037 0.000 0.216 141 G HA3 -0.191 3.747 3.960 -0.037 0.000 0.216 141 G C 1.297 175.895 174.900 -0.504 0.000 1.140 141 G CA -0.068 44.428 45.100 -1.007 0.000 0.801 141 G HN 0.501 nan 8.290 nan 0.000 0.536 142 N N 0.289 118.802 118.700 -0.312 0.000 2.459 142 N HA -0.006 4.712 4.740 -0.037 0.000 0.181 142 N C 1.846 177.375 175.510 0.033 0.000 1.046 142 N CA 1.668 54.703 53.050 -0.025 0.000 0.904 142 N CB 0.174 38.663 38.487 0.003 0.000 0.964 142 N HN 0.478 nan 8.380 nan 0.000 0.444 143 T N -1.286 113.273 114.554 0.009 0.000 3.092 143 T HA 0.214 4.542 4.350 -0.037 0.000 0.273 143 T C 1.023 175.760 174.700 0.063 0.000 0.898 143 T CA -0.200 61.927 62.100 0.045 0.000 0.868 143 T CB 0.501 69.383 68.868 0.024 0.000 1.228 143 T HN -0.037 nan 8.240 nan 0.000 0.555 144 E N -0.304 119.932 120.200 0.059 0.000 2.660 144 E HA 0.352 4.680 4.350 -0.037 0.000 0.216 144 E C 0.770 177.473 176.600 0.171 0.000 0.986 144 E CA -0.526 55.925 56.400 0.085 0.000 1.037 144 E CB 0.343 30.070 29.700 0.045 0.000 1.041 144 E HN 0.586 nan 8.360 nan 0.000 0.480 145 F N 2.009 121.962 119.950 0.005 0.000 2.184 145 F HA -0.322 4.182 4.527 -0.038 0.000 0.301 145 F C 2.223 178.058 175.800 0.059 0.000 1.076 145 F CA 1.081 59.109 58.000 0.046 0.000 1.295 145 F CB 0.446 39.518 39.000 0.120 0.000 1.026 145 F HN 0.101 nan 8.300 nan 0.000 0.494 146 E N 1.317 121.614 120.200 0.161 0.000 2.153 146 E HA -0.241 4.087 4.350 -0.037 0.000 0.194 146 E C 1.853 178.484 176.600 0.052 0.000 0.988 146 E CA 1.601 58.023 56.400 0.036 0.000 0.811 146 E CB -0.240 29.484 29.700 0.040 0.000 0.746 146 E HN 0.505 nan 8.360 nan 0.000 0.466 147 K N 0.220 120.674 120.400 0.090 0.000 2.574 147 K HA -0.075 4.223 4.320 -0.037 0.000 0.193 147 K C 1.670 178.344 176.600 0.122 0.000 1.035 147 K CA 0.693 57.035 56.287 0.093 0.000 0.982 147 K CB -0.169 32.386 32.500 0.093 0.000 0.795 147 K HN 0.213 nan 8.250 nan 0.000 0.491 148 L N 0.795 122.100 121.223 0.137 0.000 2.362 148 L HA -0.056 4.262 4.340 -0.037 0.000 0.219 148 L C 2.338 179.341 176.870 0.222 0.000 1.134 148 L CA 0.702 55.669 54.840 0.211 0.000 0.807 148 L CB -0.281 41.906 42.059 0.214 0.000 0.927 148 L HN 0.347 nan 8.230 nan 0.000 0.447 149 A N -1.241 121.650 122.820 0.117 0.000 2.195 149 A HA -0.040 4.258 4.320 -0.037 0.000 0.210 149 A C 1.503 179.146 177.584 0.099 0.000 1.165 149 A CA 0.667 52.760 52.037 0.093 0.000 0.806 149 A CB 0.006 19.022 19.000 0.027 0.000 0.847 149 A HN 0.310 nan 8.150 nan 0.000 0.482 150 D N -2.476 117.983 120.400 0.098 0.000 2.469 150 D HA 0.080 4.698 4.640 -0.037 0.000 0.240 150 D C 0.016 176.335 176.300 0.031 0.000 1.087 150 D CA -0.171 53.864 54.000 0.059 0.000 0.876 150 D CB -0.195 40.627 40.800 0.038 0.000 1.160 150 D HN 0.395 nan 8.370 nan 0.000 0.497 151 Y N 2.831 123.060 120.300 -0.119 0.000 2.904 151 Y HA -0.092 4.435 4.550 -0.039 0.000 0.336 151 Y C 0.542 176.231 175.900 -0.352 0.000 1.263 151 Y CA -0.063 57.850 58.100 -0.310 0.000 1.547 151 Y CB 0.245 38.357 38.460 -0.580 0.000 1.272 151 Y HN -0.229 nan 8.280 nan 0.000 0.596 152 N N 5.626 123.846 118.700 -0.800 0.000 2.482 152 N HA 0.051 4.769 4.740 -0.037 0.000 0.242 152 N C -0.488 174.720 175.510 -0.504 0.000 1.100 152 N CA 0.034 52.797 53.050 -0.479 0.000 0.946 152 N CB -0.379 37.888 38.487 -0.366 0.000 1.227 152 N HN 0.558 nan 8.380 nan 0.000 0.508 153 F N 1.310 121.261 119.950 0.002 0.000 2.811 153 F HA 0.161 4.665 4.527 -0.038 0.000 0.301 153 F C 1.700 177.539 175.800 0.066 0.000 1.151 153 F CA 0.007 58.089 58.000 0.137 0.000 1.412 153 F CB 0.018 39.133 39.000 0.193 0.000 1.113 153 F HN 0.517 nan 8.300 nan 0.000 0.579 154 N N 0.415 119.197 118.700 0.137 0.000 2.300 154 N HA -0.093 4.625 4.740 -0.037 0.000 0.179 154 N C 2.023 177.567 175.510 0.056 0.000 1.016 154 N CA 1.519 54.623 53.050 0.090 0.000 0.876 154 N CB -0.018 38.495 38.487 0.044 0.000 0.979 154 N HN 0.505 nan 8.380 nan 0.000 0.432 155 E N -0.610 119.591 120.200 0.001 0.000 2.421 155 E HA 0.228 4.556 4.350 -0.037 0.000 0.209 155 E C 0.674 177.276 176.600 0.004 0.000 0.871 155 E CA 0.296 56.690 56.400 -0.011 0.000 1.064 155 E CB -0.496 29.170 29.700 -0.056 0.000 1.075 155 E HN 0.304 nan 8.360 nan 0.000 0.513 156 C N 1.725 120.998 119.300 -0.045 0.000 3.873 156 C HA -0.065 4.373 4.460 -0.037 0.000 0.302 156 C C -2.153 172.888 174.990 0.085 0.000 1.266 156 C CA -0.796 58.279 59.018 0.096 0.000 2.185 156 C CB -2.528 25.381 27.740 0.283 0.000 1.380 156 C HN 0.515 nan 8.230 nan 0.000 0.623 157 P HA 0.160 nan 4.420 nan 0.000 0.263 157 P C 0.360 177.729 177.300 0.115 0.000 1.175 157 P CA 0.825 63.915 63.100 -0.018 0.000 0.761 157 P CB 0.525 32.155 31.700 -0.117 0.000 0.794 158 S N 2.304 118.049 115.700 0.075 0.000 2.593 158 S HA 0.261 4.709 4.470 -0.037 0.000 0.269 158 S C 0.425 175.068 174.600 0.072 0.000 1.334 158 S CA 0.071 58.318 58.200 0.077 0.000 1.015 158 S CB -0.066 63.163 63.200 0.048 0.000 0.912 158 S HN 0.543 nan 8.310 nan 0.000 0.541 159 N N 1.313 120.050 118.700 0.061 0.000 2.976 159 N HA 0.296 5.014 4.740 -0.037 0.000 0.220 159 N C -3.234 172.294 175.510 0.030 0.000 1.428 159 N CA -1.011 52.068 53.050 0.048 0.000 0.748 159 N CB 0.729 39.254 38.487 0.062 0.000 1.484 159 N HN 0.155 nan 8.380 nan 0.000 0.578 160 P HA -0.062 nan 4.420 nan 0.000 0.266 160 P C -0.497 176.813 177.300 0.016 0.000 1.186 160 P CA -0.117 62.990 63.100 0.013 0.000 0.767 160 P CB 0.618 32.326 31.700 0.014 0.000 0.820 161 V N 4.573 124.487 119.914 -0.000 0.000 2.530 161 V HA 0.299 4.397 4.120 -0.037 0.000 0.282 161 V C 0.757 176.889 176.094 0.063 0.000 1.048 161 V CA 0.434 62.741 62.300 0.012 0.000 0.997 161 V CB 0.115 31.895 31.823 -0.072 0.000 0.987 161 V HN 0.510 nan 8.190 nan 0.000 0.477 162 R N 2.461 123.041 120.500 0.133 0.000 2.707 162 R HA 0.581 4.899 4.340 -0.037 0.000 0.272 162 R C 0.407 176.811 176.300 0.174 0.000 1.011 162 R CA 0.079 56.256 56.100 0.129 0.000 0.893 162 R CB 2.065 32.407 30.300 0.069 0.000 1.233 162 R HN 0.938 nan 8.270 nan 0.000 0.464 163 G N 1.357 110.220 108.800 0.105 0.000 2.142 163 G HA2 -0.251 3.687 3.960 -0.037 0.000 0.225 163 G HA3 -0.251 3.687 3.960 -0.037 0.000 0.225 163 G C -1.203 173.633 174.900 -0.106 0.000 1.015 163 G CA 0.111 45.206 45.100 -0.008 0.000 0.716 163 G HN 0.414 nan 8.290 nan 0.000 0.508 164 Y N -0.464 119.847 120.300 0.019 0.000 2.421 164 Y HA 0.544 5.073 4.550 -0.035 0.000 0.339 164 Y C 0.842 176.767 175.900 0.043 0.000 0.996 164 Y CA -0.299 57.821 58.100 0.034 0.000 1.046 164 Y CB 2.035 40.510 38.460 0.025 0.000 1.226 164 Y HN 0.377 nan 8.280 nan 0.000 0.445 165 G N 4.477 113.406 108.800 0.216 0.000 2.343 165 G HA2 0.338 4.276 3.960 -0.037 0.000 0.254 165 G HA3 0.338 4.276 3.960 -0.037 0.000 0.254 165 G C -0.357 174.668 174.900 0.209 0.000 1.277 165 G CA -0.321 44.886 45.100 0.177 0.000 0.909 165 G HN 0.405 nan 8.290 nan 0.000 0.502 166 I N 2.743 123.393 120.570 0.134 0.000 2.428 166 I HA 0.377 4.525 4.170 -0.037 0.000 0.289 166 I C 0.170 176.363 176.117 0.127 0.000 1.019 166 I CA -0.697 60.637 61.300 0.057 0.000 1.351 166 I CB 0.462 38.467 38.000 0.009 0.000 1.412 166 I HN 0.659 nan 8.210 nan 0.000 0.513 167 Y N 0.000 120.322 120.300 0.036 0.000 2.660 167 Y HA 0.000 4.529 4.550 -0.035 0.000 0.201 167 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 167 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758