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 1s2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDXGFT DATA SEQUENCE DPDEKXPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE XIGFMRAMHK 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 K N 1.818 122.215 120.400 -0.005 0.000 2.402 2 K HA 0.836 5.138 4.320 -0.030 0.000 0.285 2 K C 0.307 176.910 176.600 0.005 0.000 1.054 2 K CA 0.248 56.534 56.287 -0.001 0.000 1.001 2 K CB -0.731 31.768 32.500 -0.001 0.000 0.946 2 K HN 2.172 nan 8.250 nan 0.000 0.473 3 A N 2.450 125.276 122.820 0.010 0.000 2.409 3 A HA 0.421 4.723 4.320 -0.030 0.000 0.262 3 A C 1.441 179.035 177.584 0.017 0.000 1.113 3 A CA -0.302 51.745 52.037 0.017 0.000 0.790 3 A CB 0.674 19.690 19.000 0.027 0.000 1.046 3 A HN 0.817 nan 8.150 nan 0.000 0.496 4 V N 2.614 122.538 119.914 0.015 0.000 2.548 4 V HA -0.033 4.069 4.120 -0.030 0.000 0.249 4 V C 0.869 176.973 176.094 0.018 0.000 1.055 4 V CA 1.824 64.133 62.300 0.014 0.000 1.065 4 V CB -0.287 31.543 31.823 0.012 0.000 0.681 4 V HN 0.668 nan 8.190 nan 0.000 0.462 5 V N -0.631 119.296 119.914 0.022 0.000 3.012 5 V HA 0.482 4.585 4.120 -0.030 0.000 0.307 5 V C -2.735 173.380 176.094 0.035 0.000 1.166 5 V CA -2.079 60.236 62.300 0.026 0.000 0.974 5 V CB 2.591 34.428 31.823 0.023 0.000 1.040 5 V HN 0.170 nan 8.190 nan 0.000 0.428 6 P HA 0.222 nan 4.420 nan 0.000 0.265 6 P C 0.319 177.655 177.300 0.060 0.000 1.193 6 P CA 0.329 63.463 63.100 0.056 0.000 0.765 6 P CB 0.625 32.359 31.700 0.058 0.000 0.823 7 T N -1.339 113.259 114.554 0.072 0.000 2.975 7 T HA 0.212 4.544 4.350 -0.030 0.000 0.257 7 T C 0.977 175.734 174.700 0.094 0.000 1.003 7 T CA -0.103 62.041 62.100 0.073 0.000 0.932 7 T CB -0.341 68.565 68.868 0.064 0.000 1.087 7 T HN 0.390 nan 8.240 nan 0.000 0.512 8 G N 1.892 110.764 108.800 0.119 0.000 2.335 8 G HA2 0.413 4.355 3.960 -0.030 0.000 0.268 8 G HA3 0.413 4.355 3.960 -0.030 0.000 0.268 8 G C -0.620 174.317 174.900 0.060 0.000 1.228 8 G CA -0.513 44.666 45.100 0.132 0.000 0.968 8 G HN 0.440 nan 8.290 nan 0.000 0.459 9 K N 3.458 123.902 120.400 0.073 0.000 2.449 9 K HA 0.255 4.558 4.320 -0.030 0.000 0.257 9 K C -0.456 176.185 176.600 0.069 0.000 0.989 9 K CA -0.796 55.547 56.287 0.094 0.000 0.916 9 K CB 1.706 34.281 32.500 0.124 0.000 1.136 9 K HN 0.265 nan 8.250 nan 0.000 0.439 10 I N 2.845 123.409 120.570 -0.011 0.000 2.428 10 I HA 0.114 4.266 4.170 -0.030 0.000 0.289 10 I C -0.173 176.008 176.117 0.107 0.000 1.019 10 I CA -0.659 60.617 61.300 -0.040 0.000 1.351 10 I CB 0.299 38.147 38.000 -0.253 0.000 1.412 10 I HN 0.537 nan 8.210 nan 0.000 0.513 11 Y N 7.057 127.356 120.300 -0.002 0.000 2.491 11 Y HA 0.405 4.944 4.550 -0.019 0.000 0.334 11 Y C -0.547 175.290 175.900 -0.105 0.000 0.969 11 Y CA -0.951 57.174 58.100 0.041 0.000 1.241 11 Y CB 1.129 39.601 38.460 0.020 0.000 1.105 11 Y HN 0.445 nan 8.280 nan 0.000 0.503 12 L N 7.182 128.220 121.223 -0.308 0.000 2.356 12 L HA 0.510 4.833 4.340 -0.030 0.000 0.282 12 L C 0.416 177.040 176.870 -0.410 0.000 1.132 12 L CA -0.061 54.621 54.840 -0.263 0.000 0.923 12 L CB -0.265 41.766 42.059 -0.047 0.000 1.278 12 L HN 0.788 nan 8.230 nan 0.000 0.436 13 G N 2.606 110.954 108.800 -0.755 0.000 2.390 13 G HA2 0.496 4.438 3.960 -0.030 0.000 0.270 13 G HA3 0.496 4.438 3.960 -0.030 0.000 0.270 13 G C -0.724 174.207 174.900 0.052 0.000 1.211 13 G CA -0.022 44.765 45.100 -0.522 0.000 0.842 13 G HN 0.689 nan 8.290 nan 0.000 0.519 14 S N 2.263 118.115 115.700 0.253 0.000 2.580 14 S HA 0.586 5.038 4.470 -0.030 0.000 0.281 14 S C -3.069 171.693 174.600 0.269 0.000 1.129 14 S CA -0.772 57.624 58.200 0.327 0.000 0.862 14 S CB 1.726 65.146 63.200 0.366 0.000 1.090 14 S HN 0.337 nan 8.310 nan 0.000 0.451 15 P HA 0.473 nan 4.420 nan 0.000 0.274 15 P C -0.835 176.181 177.300 -0.474 0.000 1.246 15 P CA -0.156 62.815 63.100 -0.216 0.000 0.795 15 P CB 0.230 31.908 31.700 -0.035 0.000 1.006 16 F N 0.614 119.674 119.950 -1.484 0.000 2.548 16 F HA 0.278 4.788 4.527 -0.028 0.000 0.379 16 F C -0.359 174.937 175.800 -0.839 0.000 1.380 16 F CA -0.138 57.201 58.000 -1.100 0.000 1.095 16 F CB 0.069 38.034 39.000 -1.726 0.000 1.270 16 F HN 0.153 nan 8.300 nan 0.000 0.509 17 Y N -0.993 119.203 120.300 -0.173 0.000 2.449 17 Y HA 0.383 4.915 4.550 -0.031 0.000 0.254 17 Y C 1.189 177.000 175.900 -0.149 0.000 1.140 17 Y CA 0.053 58.077 58.100 -0.127 0.000 1.272 17 Y CB -0.311 38.126 38.460 -0.040 0.000 1.114 17 Y HN 0.121 nan 8.280 nan 0.000 0.525 18 S N -1.894 113.725 115.700 -0.135 0.000 2.732 18 S HA 0.343 4.796 4.470 -0.030 0.000 0.293 18 S C 0.139 174.607 174.600 -0.220 0.000 1.159 18 S CA -0.746 57.378 58.200 -0.126 0.000 0.847 18 S CB 1.807 64.968 63.200 -0.065 0.000 1.169 18 S HN -0.042 nan 8.310 nan 0.000 0.501 19 D N 0.852 121.154 120.400 -0.163 0.000 2.123 19 D HA 0.079 4.701 4.640 -0.030 0.000 0.200 19 D C 2.168 178.362 176.300 -0.175 0.000 0.976 19 D CA 1.617 55.512 54.000 -0.175 0.000 0.831 19 D CB -0.690 40.040 40.800 -0.115 0.000 0.974 19 D HN 0.649 nan 8.370 nan 0.000 0.469 20 A N 0.992 123.727 122.820 -0.141 0.000 1.902 20 A HA -0.227 4.075 4.320 -0.030 0.000 0.217 20 A C 2.144 179.608 177.584 -0.200 0.000 1.181 20 A CA 1.415 53.367 52.037 -0.141 0.000 0.623 20 A CB -0.613 18.325 19.000 -0.103 0.000 0.818 20 A HN 0.194 nan 8.150 nan 0.000 0.443 21 Q N -1.145 118.529 119.800 -0.209 0.000 2.079 21 Q HA -0.172 4.150 4.340 -0.030 0.000 0.200 21 Q C 2.636 178.492 176.000 -0.240 0.000 0.974 21 Q CA 2.026 57.693 55.803 -0.226 0.000 0.840 21 Q CB -0.324 28.291 28.738 -0.205 0.000 0.898 21 Q HN 0.708 nan 8.270 nan 0.000 0.430 22 R N 1.318 121.590 120.500 -0.380 0.000 2.115 22 R HA -0.151 4.171 4.340 -0.030 0.000 0.230 22 R C 1.651 177.836 176.300 -0.191 0.000 1.111 22 R CA 1.736 57.555 56.100 -0.468 0.000 0.976 22 R CB -0.949 28.909 30.300 -0.737 0.000 0.870 22 R HN 0.433 nan 8.270 nan 0.000 0.445 23 E N -0.072 120.022 120.200 -0.176 0.000 2.046 23 E HA -0.097 4.236 4.350 -0.030 0.000 0.190 23 E C 2.424 178.978 176.600 -0.078 0.000 0.982 23 E CA 1.014 57.348 56.400 -0.111 0.000 0.800 23 E CB -0.060 29.580 29.700 -0.100 0.000 0.756 23 E HN 0.541 nan 8.360 nan 0.000 0.449 24 R N 0.710 121.127 120.500 -0.138 0.000 2.096 24 R HA -0.103 4.219 4.340 -0.030 0.000 0.235 24 R C 2.367 178.688 176.300 0.035 0.000 1.127 24 R CA 1.183 57.210 56.100 -0.121 0.000 0.968 24 R CB -0.342 29.572 30.300 -0.644 0.000 0.861 24 R HN 0.099 nan 8.270 nan 0.000 0.440 25 A N 1.347 124.141 122.820 -0.043 0.000 1.933 25 A HA -0.095 4.207 4.320 -0.030 0.000 0.218 25 A C 2.388 179.859 177.584 -0.189 0.000 1.175 25 A CA 1.618 53.591 52.037 -0.108 0.000 0.628 25 A CB -0.613 18.359 19.000 -0.047 0.000 0.814 25 A HN 0.395 nan 8.150 nan 0.000 0.444 26 A N -0.450 122.305 122.820 -0.109 0.000 1.902 26 A HA 0.046 4.348 4.320 -0.030 0.000 0.217 26 A C 2.387 179.903 177.584 -0.115 0.000 1.181 26 A CA 2.740 54.707 52.037 -0.115 0.000 0.623 26 A CB -0.858 18.100 19.000 -0.069 0.000 0.818 26 A HN 0.681 nan 8.150 nan 0.000 0.443 27 K N -0.514 119.839 120.400 -0.078 0.000 2.057 27 K HA 0.255 4.558 4.320 -0.030 0.000 0.206 27 K C 2.390 178.845 176.600 -0.241 0.000 1.050 27 K CA 1.771 57.964 56.287 -0.157 0.000 0.935 27 K CB -1.394 31.014 32.500 -0.153 0.000 0.715 27 K HN 0.879 nan 8.250 nan 0.000 0.439 28 A N 1.532 124.310 122.820 -0.070 0.000 1.908 28 A HA -0.196 4.107 4.320 -0.030 0.000 0.218 28 A C 2.371 179.893 177.584 -0.104 0.000 1.181 28 A CA 2.044 54.079 52.037 -0.003 0.000 0.627 28 A CB -0.336 18.813 19.000 0.247 0.000 0.818 28 A HN 0.600 nan 8.150 nan 0.000 0.445 29 K N -0.386 119.915 120.400 -0.165 0.000 2.063 29 K HA -0.173 4.130 4.320 -0.030 0.000 0.208 29 K C 2.013 178.529 176.600 -0.141 0.000 1.048 29 K CA 1.686 57.860 56.287 -0.188 0.000 0.928 29 K CB -0.202 32.153 32.500 -0.240 0.000 0.713 29 K HN 0.629 nan 8.250 nan 0.000 0.442 30 E N 0.756 120.874 120.200 -0.138 0.000 2.072 30 E HA -0.158 4.174 4.350 -0.030 0.000 0.191 30 E C 2.144 178.680 176.600 -0.106 0.000 0.985 30 E CA 0.885 57.216 56.400 -0.114 0.000 0.801 30 E CB -0.081 29.550 29.700 -0.114 0.000 0.750 30 E HN 0.234 nan 8.360 nan 0.000 0.452 31 L N 0.658 121.797 121.223 -0.140 0.000 2.017 31 L HA -0.202 4.120 4.340 -0.030 0.000 0.208 31 L C 2.502 179.350 176.870 -0.036 0.000 1.073 31 L CA 0.977 55.750 54.840 -0.111 0.000 0.745 31 L CB -0.398 41.548 42.059 -0.188 0.000 0.894 31 L HN 0.146 nan 8.230 nan 0.000 0.432 32 L N -0.349 120.851 121.223 -0.038 0.000 2.131 32 L HA -0.152 4.170 4.340 -0.030 0.000 0.210 32 L C 2.708 179.558 176.870 -0.033 0.000 1.092 32 L CA 0.872 55.700 54.840 -0.020 0.000 0.759 32 L CB -0.693 41.314 42.059 -0.087 0.000 0.903 32 L HN 0.235 nan 8.230 nan 0.000 0.435 33 A N -0.142 122.647 122.820 -0.052 0.000 2.172 33 A HA -0.135 4.167 4.320 -0.030 0.000 0.216 33 A C 2.148 179.721 177.584 -0.017 0.000 1.154 33 A CA 1.179 53.190 52.037 -0.044 0.000 0.701 33 A CB -0.230 18.736 19.000 -0.056 0.000 0.789 33 A HN 0.372 nan 8.150 nan 0.000 0.465 34 K N -0.401 119.995 120.400 -0.006 0.000 2.361 34 K HA 0.062 4.365 4.320 -0.030 0.000 0.194 34 K C 0.226 176.849 176.600 0.037 0.000 1.032 34 K CA -0.265 56.027 56.287 0.009 0.000 1.048 34 K CB 0.165 32.665 32.500 -0.000 0.000 0.842 34 K HN 0.273 nan 8.250 nan 0.000 0.526 35 N N 2.766 121.504 118.700 0.063 0.000 2.420 35 N HA 0.029 4.751 4.740 -0.030 0.000 0.262 35 N C -1.788 173.779 175.510 0.095 0.000 1.144 35 N CA -1.446 51.672 53.050 0.114 0.000 0.952 35 N CB 1.209 39.824 38.487 0.214 0.000 1.081 35 N HN -0.030 nan 8.380 nan 0.000 0.480 36 P HA -0.046 nan 4.420 nan 0.000 0.234 36 P C 0.604 177.952 177.300 0.080 0.000 1.167 36 P CA 0.620 63.759 63.100 0.065 0.000 0.763 36 P CB 0.214 31.943 31.700 0.048 0.000 0.835 37 S N -1.348 114.427 115.700 0.125 0.000 2.556 37 S HA 0.168 4.620 4.470 -0.030 0.000 0.216 37 S C 0.733 175.429 174.600 0.160 0.000 0.970 37 S CA -0.460 57.828 58.200 0.146 0.000 0.912 37 S CB -0.646 62.666 63.200 0.187 0.000 0.790 37 S HN 0.025 nan 8.310 nan 0.000 0.504 38 I N 1.522 122.161 120.570 0.114 0.000 2.354 38 I HA 0.479 4.631 4.170 -0.030 0.000 0.292 38 I C 1.041 177.185 176.117 0.046 0.000 0.989 38 I CA -0.615 60.714 61.300 0.049 0.000 1.188 38 I CB 1.779 39.755 38.000 -0.040 0.000 1.342 38 I HN 0.215 nan 8.210 nan 0.000 0.457 39 A N 5.449 128.305 122.820 0.061 0.000 1.956 39 A HA 0.093 4.395 4.320 -0.030 0.000 0.212 39 A C 0.686 178.355 177.584 0.141 0.000 1.188 39 A CA 0.938 53.025 52.037 0.084 0.000 0.675 39 A CB 0.205 19.255 19.000 0.083 0.000 0.845 39 A HN 0.791 nan 8.150 nan 0.000 0.455 40 H N -1.382 117.689 119.070 0.002 0.000 3.079 40 H HA 0.509 5.046 4.556 -0.030 0.000 0.356 40 H C -2.445 172.884 175.328 0.003 0.000 1.221 40 H CA -0.368 55.687 56.048 0.013 0.000 1.185 40 H CB 1.799 31.584 29.762 0.038 0.000 1.882 40 H HN -0.025 nan 8.280 nan 0.000 0.543 41 V N 5.322 124.844 119.914 -0.653 0.000 2.483 41 V HA 0.248 4.350 4.120 -0.030 0.000 0.297 41 V C -0.648 175.140 176.094 -0.510 0.000 1.027 41 V CA -0.687 61.357 62.300 -0.426 0.000 0.855 41 V CB 1.507 33.162 31.823 -0.281 0.000 0.995 41 V HN 0.540 nan 8.190 nan 0.000 0.424 42 F N 6.210 125.987 119.950 -0.287 0.000 2.411 42 F HA 0.688 5.202 4.527 -0.022 0.000 0.352 42 F C -1.041 174.703 175.800 -0.094 0.000 1.123 42 F CA -0.885 57.053 58.000 -0.104 0.000 1.044 42 F CB 1.138 40.204 39.000 0.111 0.000 1.135 42 F HN 0.437 nan 8.300 nan 0.000 0.461 43 F N 10.008 129.425 119.950 -0.888 0.000 2.403 43 F HA 0.478 4.987 4.527 -0.029 0.000 0.355 43 F C -1.762 173.445 175.800 -0.988 0.000 1.119 43 F CA -3.025 54.536 58.000 -0.733 0.000 1.007 43 F CB 1.202 39.936 39.000 -0.444 0.000 1.194 43 F HN 0.336 nan 8.300 nan 0.000 0.443 44 P HA -0.239 nan 4.420 nan 0.000 0.217 44 P C 1.309 177.979 177.300 -1.050 0.000 1.148 44 P CA 1.715 64.208 63.100 -1.012 0.000 0.834 44 P CB -0.068 31.163 31.700 -0.782 0.000 0.783 45 F N -0.477 118.787 119.950 -1.142 0.000 2.780 45 F HA 0.056 4.566 4.527 -0.027 0.000 0.299 45 F C 1.333 176.855 175.800 -0.463 0.000 1.146 45 F CA 0.106 57.618 58.000 -0.812 0.000 1.428 45 F CB -0.557 37.710 39.000 -1.221 0.000 1.115 45 F HN -0.146 nan 8.300 nan 0.000 0.583 49 F N 1.168 121.146 119.950 0.048 0.000 2.379 49 F HA 0.759 5.271 4.527 -0.025 0.000 0.332 49 F C 0.189 176.120 175.800 0.218 0.000 1.096 49 F CA -0.248 57.784 58.000 0.053 0.000 1.105 49 F CB 2.168 41.111 39.000 -0.095 0.000 1.189 49 F HN 0.359 nan 8.300 nan 0.000 0.515 50 T N 4.817 118.958 114.554 -0.689 0.000 2.815 50 T HA 0.146 4.479 4.350 -0.030 0.000 0.289 50 T C -1.367 172.875 174.700 -0.764 0.000 1.000 50 T CA -0.531 61.303 62.100 -0.445 0.000 0.958 50 T CB 0.641 69.365 68.868 -0.239 0.000 0.944 50 T HN 0.482 nan 8.240 nan 0.000 0.442 51 D N 4.161 124.395 120.400 -0.277 0.000 2.347 51 D HA 0.292 4.914 4.640 -0.030 0.000 0.235 51 D C -1.480 174.792 176.300 -0.047 0.000 1.149 51 D CA -2.334 51.627 54.000 -0.066 0.000 0.850 51 D CB 1.723 42.682 40.800 0.265 0.000 1.061 51 D HN 0.099 nan 8.370 nan 0.000 0.487 52 P HA -0.116 nan 4.420 nan 0.000 0.216 52 P C 0.619 177.918 177.300 -0.002 0.000 1.150 52 P CA 0.932 64.014 63.100 -0.030 0.000 0.843 52 P CB 0.355 32.045 31.700 -0.017 0.000 0.787 53 D N -0.625 119.789 120.400 0.024 0.000 2.149 53 D HA -0.098 4.525 4.640 -0.030 0.000 0.201 53 D C 0.764 177.075 176.300 0.018 0.000 0.972 53 D CA 0.651 54.667 54.000 0.027 0.000 0.835 53 D CB -0.547 40.281 40.800 0.046 0.000 0.966 53 D HN 0.314 nan 8.370 nan 0.000 0.476 54 E N 1.349 121.563 120.200 0.023 0.000 2.498 54 E HA 0.188 4.520 4.350 -0.030 0.000 0.252 54 E C 0.333 176.920 176.600 -0.023 0.000 1.025 54 E CA -0.066 56.334 56.400 0.001 0.000 0.938 54 E CB 0.332 30.030 29.700 -0.003 0.000 0.947 54 E HN 0.095 nan 8.360 nan 0.000 0.478 58 E N 1.726 121.844 120.200 -0.135 0.000 2.277 58 E HA 0.622 4.954 4.350 -0.030 0.000 0.266 58 E C -0.518 176.010 176.600 -0.120 0.000 0.901 58 E CA -1.197 55.141 56.400 -0.103 0.000 0.782 58 E CB 1.820 31.481 29.700 -0.064 0.000 1.228 58 E HN 0.357 nan 8.360 nan 0.000 0.424 59 I N 2.011 122.537 120.570 -0.073 0.000 2.683 59 I HA 0.155 4.307 4.170 -0.030 0.000 0.286 59 I C 1.346 177.443 176.117 -0.033 0.000 1.175 59 I CA 1.390 62.667 61.300 -0.038 0.000 1.429 59 I CB 0.208 38.236 38.000 0.047 0.000 1.371 59 I HN 1.061 nan 8.210 nan 0.000 0.569 60 G N 4.029 112.809 108.800 -0.034 0.000 2.199 60 G HA2 -0.190 3.752 3.960 -0.030 0.000 0.254 60 G HA3 -0.190 3.752 3.960 -0.030 0.000 0.254 60 G C 0.469 175.341 174.900 -0.047 0.000 0.982 60 G CA -0.054 45.025 45.100 -0.035 0.000 0.632 60 G HN 1.026 nan 8.290 nan 0.000 0.529 61 G N -0.661 108.097 108.800 -0.069 0.000 2.531 61 G HA2 0.592 4.534 3.960 -0.030 0.000 0.313 61 G HA3 0.592 4.534 3.960 -0.030 0.000 0.313 61 G C 0.212 175.067 174.900 -0.075 0.000 1.238 61 G CA -0.782 44.277 45.100 -0.068 0.000 0.994 61 G HN 0.337 nan 8.290 nan 0.000 0.493 62 I N 1.184 121.719 120.570 -0.059 0.000 2.598 62 I HA 0.178 4.331 4.170 -0.030 0.000 0.284 62 I C 0.259 176.333 176.117 -0.071 0.000 1.140 62 I CA -0.008 61.265 61.300 -0.045 0.000 1.420 62 I CB 0.470 38.454 38.000 -0.027 0.000 1.387 62 I HN 0.236 nan 8.210 nan 0.000 0.553 63 R N 4.065 124.533 120.500 -0.053 0.000 2.668 63 R HA 0.385 4.707 4.340 -0.030 0.000 0.279 63 R C 0.032 176.367 176.300 0.058 0.000 0.976 63 R CA -0.757 55.300 56.100 -0.072 0.000 0.978 63 R CB 1.403 31.631 30.300 -0.121 0.000 1.133 63 R HN 0.696 nan 8.270 nan 0.000 0.484 64 S N 0.598 116.354 115.700 0.093 0.000 2.579 64 S HA -0.009 4.444 4.470 -0.030 0.000 0.275 64 S C 1.261 175.978 174.600 0.195 0.000 1.345 64 S CA -0.503 57.778 58.200 0.135 0.000 1.031 64 S CB 0.629 63.919 63.200 0.150 0.000 0.892 64 S HN 0.631 nan 8.310 nan 0.000 0.529 65 M N 2.701 122.378 119.600 0.128 0.000 2.213 65 M HA -0.029 4.434 4.480 -0.030 0.000 0.263 65 M C 1.660 178.027 176.300 0.110 0.000 1.062 65 M CA 1.397 56.758 55.300 0.102 0.000 1.105 65 M CB -0.957 31.676 32.600 0.055 0.000 1.385 65 M HN 0.675 nan 8.290 nan 0.000 0.417 66 V N -1.219 118.780 119.914 0.142 0.000 2.343 66 V HA -0.275 3.827 4.120 -0.030 0.000 0.247 66 V C 1.988 178.180 176.094 0.163 0.000 1.051 66 V CA 2.004 64.384 62.300 0.133 0.000 1.036 66 V CB -1.011 30.924 31.823 0.186 0.000 0.654 66 V HN 0.797 nan 8.190 nan 0.000 0.451 67 W N 1.129 122.516 121.300 0.145 0.000 2.381 67 W HA -0.133 4.512 4.660 -0.025 0.000 0.301 67 W C 2.629 179.189 176.519 0.068 0.000 1.205 67 W CA 1.503 58.974 57.345 0.210 0.000 1.285 67 W CB -0.123 29.463 29.460 0.210 0.000 1.133 67 W HN 0.038 nan 8.180 nan 0.000 0.521 68 R N 0.142 120.792 120.500 0.251 0.000 2.080 68 R HA -0.182 4.140 4.340 -0.030 0.000 0.236 68 R C 1.869 178.088 176.300 -0.135 0.000 1.137 68 R CA 1.961 58.093 56.100 0.054 0.000 0.943 68 R CB -0.814 29.567 30.300 0.135 0.000 0.846 68 R HN 0.122 nan 8.270 nan 0.000 0.431 69 D N 0.379 120.721 120.400 -0.096 0.000 2.104 69 D HA -0.140 4.483 4.640 -0.030 0.000 0.194 69 D C 1.839 178.011 176.300 -0.213 0.000 0.994 69 D CA 1.647 55.586 54.000 -0.102 0.000 0.830 69 D CB -0.307 40.444 40.800 -0.082 0.000 0.959 69 D HN 0.265 nan 8.370 nan 0.000 0.452 70 A N 0.285 122.854 122.820 -0.419 0.000 1.902 70 A HA -0.160 4.142 4.320 -0.030 0.000 0.217 70 A C 2.382 179.639 177.584 -0.545 0.000 1.181 70 A CA 2.230 53.870 52.037 -0.662 0.000 0.623 70 A CB -0.867 17.241 19.000 -1.486 0.000 0.818 70 A HN 0.241 nan 8.150 nan 0.000 0.443 71 T N -1.716 112.457 114.554 -0.635 0.000 2.812 71 T HA -0.119 4.213 4.350 -0.030 0.000 0.264 71 T C 1.820 176.310 174.700 -0.349 0.000 1.042 71 T CA 1.495 63.232 62.100 -0.606 0.000 1.140 71 T CB -0.417 67.769 68.868 -1.137 0.000 0.870 71 T HN 0.553 nan 8.240 nan 0.000 0.445 72 Y N 2.091 122.155 120.300 -0.394 0.000 2.181 72 Y HA -0.170 4.361 4.550 -0.031 0.000 0.288 72 Y C 2.674 178.427 175.900 -0.245 0.000 1.146 72 Y CA 1.567 59.498 58.100 -0.282 0.000 1.164 72 Y CB -0.446 37.876 38.460 -0.230 0.000 0.982 72 Y HN 0.053 nan 8.280 nan 0.000 0.515 73 Q N 0.730 120.382 119.800 -0.247 0.000 2.119 73 Q HA -0.173 4.149 4.340 -0.030 0.000 0.201 73 Q C 1.850 177.664 176.000 -0.309 0.000 0.972 73 Q CA 1.976 57.593 55.803 -0.309 0.000 0.847 73 Q CB -0.560 28.059 28.738 -0.199 0.000 0.903 73 Q HN 0.434 nan 8.270 nan 0.000 0.433 74 N N 0.668 119.215 118.700 -0.256 0.000 2.149 74 N HA -0.136 4.586 4.740 -0.030 0.000 0.188 74 N C 1.017 176.443 175.510 -0.139 0.000 1.019 74 N CA 1.497 54.450 53.050 -0.162 0.000 0.857 74 N CB -0.285 38.141 38.487 -0.102 0.000 0.997 74 N HN 0.349 nan 8.380 nan 0.000 0.426 75 D N 0.491 120.779 120.400 -0.187 0.000 2.117 75 D HA -0.045 4.577 4.640 -0.030 0.000 0.198 75 D C 2.149 178.267 176.300 -0.303 0.000 0.982 75 D CA 0.466 54.401 54.000 -0.107 0.000 0.828 75 D CB -0.243 40.469 40.800 -0.146 0.000 0.967 75 D HN 0.251 nan 8.370 nan 0.000 0.464 76 L N 0.477 121.385 121.223 -0.526 0.000 2.093 76 L HA -0.110 4.212 4.340 -0.030 0.000 0.208 76 L C 2.437 179.036 176.870 -0.452 0.000 1.085 76 L CA 1.025 55.491 54.840 -0.624 0.000 0.755 76 L CB -0.658 40.973 42.059 -0.713 0.000 0.904 76 L HN 0.010 nan 8.230 nan 0.000 0.435 77 T N -0.102 114.224 114.554 -0.380 0.000 2.759 77 T HA -0.139 4.194 4.350 -0.030 0.000 0.269 77 T C 1.824 176.256 174.700 -0.446 0.000 1.042 77 T CA 1.395 63.296 62.100 -0.332 0.000 1.140 77 T CB -0.435 68.270 68.868 -0.272 0.000 0.864 77 T HN 0.576 nan 8.240 nan 0.000 0.455 78 G N 1.025 109.421 108.800 -0.672 0.000 2.422 78 G HA2 -0.118 3.824 3.960 -0.030 0.000 0.218 78 G HA3 -0.118 3.824 3.960 -0.030 0.000 0.218 78 G C 1.520 176.149 174.900 -0.452 0.000 1.146 78 G CA 0.372 44.901 45.100 -0.952 0.000 0.769 78 G HN 0.486 nan 8.290 nan 0.000 0.547 79 I N 0.632 120.853 120.570 -0.581 0.000 2.252 79 I HA -0.156 3.997 4.170 -0.030 0.000 0.245 79 I C 3.009 178.990 176.117 -0.227 0.000 1.102 79 I CA 1.218 62.199 61.300 -0.533 0.000 1.385 79 I CB -0.197 37.450 38.000 -0.589 0.000 1.064 79 I HN 0.283 nan 8.210 nan 0.000 0.414 80 S N 1.237 116.816 115.700 -0.202 0.000 2.356 80 S HA -0.185 4.267 4.470 -0.030 0.000 0.223 80 S C 1.868 176.413 174.600 -0.092 0.000 1.032 80 S CA 1.760 59.896 58.200 -0.107 0.000 1.005 80 S CB -0.259 62.877 63.200 -0.107 0.000 0.867 80 S HN 0.400 nan 8.310 nan 0.000 0.449 81 N N 1.972 120.592 118.700 -0.133 0.000 2.244 81 N HA 0.096 4.818 4.740 -0.030 0.000 0.183 81 N C 0.737 176.229 175.510 -0.030 0.000 1.016 81 N CA 0.886 53.880 53.050 -0.093 0.000 0.866 81 N CB -0.941 37.465 38.487 -0.136 0.000 0.980 81 N HN 0.531 nan 8.380 nan 0.000 0.430 82 A N 0.306 123.115 122.820 -0.018 0.000 2.425 82 A HA 0.238 4.540 4.320 -0.030 0.000 0.242 82 A C 1.368 178.990 177.584 0.063 0.000 1.077 82 A CA 0.456 52.528 52.037 0.059 0.000 0.781 82 A CB 0.177 19.241 19.000 0.107 0.000 1.020 82 A HN 0.396 nan 8.150 nan 0.000 0.494 83 T N -2.480 112.131 114.554 0.096 0.000 2.990 83 T HA 0.276 4.608 4.350 -0.030 0.000 0.250 83 T C 0.313 175.102 174.700 0.150 0.000 1.041 83 T CA 0.485 62.649 62.100 0.108 0.000 1.010 83 T CB -0.522 68.414 68.868 0.113 0.000 1.003 83 T HN 0.979 nan 8.240 nan 0.000 0.499 84 C N 0.668 120.071 119.300 0.171 0.000 3.082 84 C HA 0.801 5.243 4.460 -0.030 0.000 0.324 84 C C 0.035 175.162 174.990 0.228 0.000 1.210 84 C CA -0.419 58.736 59.018 0.229 0.000 1.366 84 C CB 0.983 28.930 27.740 0.345 0.000 1.756 84 C HN 0.678 nan 8.230 nan 0.000 0.485 85 G N 2.634 111.603 108.800 0.282 0.000 2.379 85 G HA2 0.639 4.581 3.960 -0.030 0.000 0.327 85 G HA3 0.639 4.581 3.960 -0.030 0.000 0.327 85 G C -1.388 173.663 174.900 0.252 0.000 1.145 85 G CA -0.226 45.065 45.100 0.317 0.000 0.905 85 G HN 0.929 nan 8.290 nan 0.000 0.466 86 V N 2.487 122.405 119.914 0.007 0.000 2.443 86 V HA 0.434 4.536 4.120 -0.030 0.000 0.293 86 V C -1.111 174.890 176.094 -0.155 0.000 1.021 86 V CA -0.625 61.708 62.300 0.055 0.000 0.848 86 V CB 1.034 32.896 31.823 0.065 0.000 0.998 86 V HN 0.618 nan 8.190 nan 0.000 0.424 87 F N 5.016 125.074 119.950 0.180 0.000 2.402 87 F HA 0.489 4.996 4.527 -0.033 0.000 0.355 87 F C -0.015 175.943 175.800 0.263 0.000 1.123 87 F CA -0.832 57.306 58.000 0.230 0.000 1.021 87 F CB 1.675 40.818 39.000 0.238 0.000 1.160 87 F HN 0.207 nan 8.300 nan 0.000 0.451 88 L N 5.412 126.876 121.223 0.401 0.000 2.415 88 L HA 0.038 4.360 4.340 -0.030 0.000 0.269 88 L C -0.543 176.621 176.870 0.489 0.000 1.244 88 L CA -0.418 54.693 54.840 0.451 0.000 1.113 88 L CB -1.699 40.538 42.059 0.296 0.000 1.352 88 L HN 0.418 nan 8.230 nan 0.000 0.433 89 Y N 2.040 122.540 120.300 0.333 0.000 2.486 89 Y HA 0.091 4.624 4.550 -0.029 0.000 0.348 89 Y C 0.794 176.849 175.900 0.257 0.000 1.000 89 Y CA -0.326 57.928 58.100 0.257 0.000 1.253 89 Y CB 0.327 38.882 38.460 0.157 0.000 1.140 89 Y HN 0.446 nan 8.280 nan 0.000 0.526 90 D N 6.274 126.668 120.400 -0.011 0.000 2.336 90 D HA 0.021 4.643 4.640 -0.030 0.000 0.249 90 D C 0.672 176.933 176.300 -0.066 0.000 1.213 90 D CA -0.036 53.976 54.000 0.021 0.000 0.870 90 D CB 0.871 41.667 40.800 -0.006 0.000 1.076 90 D HN 0.599 nan 8.370 nan 0.000 0.483 91 M N 2.374 122.030 119.600 0.093 0.000 2.562 91 M HA -0.043 4.420 4.480 -0.030 0.000 0.257 91 M C 0.781 177.145 176.300 0.106 0.000 1.099 91 M CA 0.562 55.941 55.300 0.132 0.000 1.099 91 M CB -0.160 32.570 32.600 0.218 0.000 1.427 91 M HN 0.352 nan 8.290 nan 0.000 0.489 92 D N -0.001 120.446 120.400 0.078 0.000 2.197 92 D HA 0.006 4.629 4.640 -0.030 0.000 0.212 92 D C 0.635 176.937 176.300 0.004 0.000 0.963 92 D CA 0.877 54.898 54.000 0.034 0.000 0.864 92 D CB 0.320 41.160 40.800 0.067 0.000 1.009 92 D HN 0.247 nan 8.370 nan 0.000 0.479 93 Q N 1.195 121.002 119.800 0.010 0.000 2.508 93 Q HA 0.323 4.645 4.340 -0.030 0.000 0.247 93 Q C -0.270 175.722 176.000 -0.013 0.000 1.047 93 Q CA -0.254 55.553 55.803 0.007 0.000 0.783 93 Q CB 1.683 30.438 28.738 0.028 0.000 1.172 93 Q HN 0.237 nan 8.270 nan 0.000 0.515 94 L N 1.900 123.111 121.223 -0.021 0.000 2.540 94 L HA -0.020 4.303 4.340 -0.030 0.000 0.276 94 L C 0.555 177.418 176.870 -0.012 0.000 1.212 94 L CA 0.337 55.141 54.840 -0.060 0.000 0.893 94 L CB 0.132 42.202 42.059 0.019 0.000 1.138 94 L HN 0.375 nan 8.230 nan 0.000 0.491 95 D N 2.280 122.656 120.400 -0.039 0.000 2.412 95 D HA 0.061 4.683 4.640 -0.030 0.000 0.224 95 D C 0.739 177.134 176.300 0.158 0.000 1.093 95 D CA -0.575 53.491 54.000 0.110 0.000 0.850 95 D CB 1.035 41.944 40.800 0.183 0.000 1.046 95 D HN 0.492 nan 8.370 nan 0.000 0.507 96 D N 2.140 122.635 120.400 0.158 0.000 2.264 96 D HA -0.086 4.536 4.640 -0.030 0.000 0.208 96 D C 1.841 178.286 176.300 0.242 0.000 0.966 96 D CA 0.794 54.906 54.000 0.186 0.000 0.864 96 D CB -0.508 40.377 40.800 0.142 0.000 0.933 96 D HN 0.498 nan 8.370 nan 0.000 0.499 97 G N 0.351 109.297 108.800 0.244 0.000 2.421 97 G HA2 -0.249 3.693 3.960 -0.030 0.000 0.216 97 G HA3 -0.249 3.693 3.960 -0.030 0.000 0.216 97 G C 1.833 176.952 174.900 0.365 0.000 1.171 97 G CA 0.981 46.239 45.100 0.264 0.000 0.775 97 G HN 0.352 nan 8.290 nan 0.000 0.543 98 S N 0.970 116.907 115.700 0.395 0.000 2.368 98 S HA 0.019 4.472 4.470 -0.030 0.000 0.224 98 S C 2.775 177.531 174.600 0.260 0.000 1.029 98 S CA 1.155 59.634 58.200 0.465 0.000 0.988 98 S CB -0.336 63.195 63.200 0.551 0.000 0.838 98 S HN 0.578 nan 8.310 nan 0.000 0.462 99 A N 1.216 124.218 122.820 0.303 0.000 1.902 99 A HA 0.060 4.362 4.320 -0.030 0.000 0.217 99 A C 1.038 178.728 177.584 0.178 0.000 1.181 99 A CA 0.687 52.853 52.037 0.215 0.000 0.623 99 A CB -0.731 18.424 19.000 0.258 0.000 0.818 99 A HN 0.478 nan 8.150 nan 0.000 0.443 103 G N 1.135 109.858 108.800 -0.127 0.000 2.422 103 G HA2 -0.266 3.676 3.960 -0.030 0.000 0.218 103 G HA3 -0.266 3.676 3.960 -0.030 0.000 0.218 103 G C 1.390 176.191 174.900 -0.166 0.000 1.146 103 G CA 1.073 46.085 45.100 -0.148 0.000 0.769 103 G HN 0.294 nan 8.290 nan 0.000 0.547 104 F N 0.883 120.653 119.950 -0.299 0.000 2.102 104 F HA 0.011 4.535 4.527 -0.005 0.000 0.298 104 F C 2.889 178.577 175.800 -0.186 0.000 1.105 104 F CA 1.559 59.388 58.000 -0.284 0.000 1.239 104 F CB -0.002 38.832 39.000 -0.277 0.000 0.991 104 F HN 0.034 nan 8.300 nan 0.000 0.474 105 M N -0.562 119.111 119.600 0.122 0.000 2.117 105 M HA -0.193 4.269 4.480 -0.030 0.000 0.262 105 M C 2.170 178.448 176.300 -0.038 0.000 1.065 105 M CA 1.338 56.682 55.300 0.073 0.000 1.114 105 M CB -0.427 32.254 32.600 0.134 0.000 1.361 105 M HN -0.014 nan 8.290 nan 0.000 0.408 106 R N 0.317 120.768 120.500 -0.081 0.000 2.115 106 R HA 0.003 4.325 4.340 -0.030 0.000 0.230 106 R C 2.148 178.292 176.300 -0.259 0.000 1.111 106 R CA 1.457 57.484 56.100 -0.121 0.000 0.976 106 R CB -1.099 29.137 30.300 -0.106 0.000 0.870 106 R HN 0.403 nan 8.270 nan 0.000 0.445 107 A N 0.495 123.127 122.820 -0.313 0.000 2.015 107 A HA -0.042 4.261 4.320 -0.030 0.000 0.219 107 A C 1.956 179.228 177.584 -0.520 0.000 1.163 107 A CA 0.972 52.749 52.037 -0.432 0.000 0.646 107 A CB -0.278 18.460 19.000 -0.436 0.000 0.806 107 A HN 0.190 nan 8.150 nan 0.000 0.448 108 M N -1.939 117.442 119.600 -0.364 0.000 2.561 108 M HA 0.105 4.567 4.480 -0.030 0.000 0.238 108 M C 0.117 176.361 176.300 -0.094 0.000 1.131 108 M CA 0.333 55.502 55.300 -0.219 0.000 1.046 108 M CB -0.238 32.303 32.600 -0.099 0.000 1.532 108 M HN 0.647 nan 8.290 nan 0.000 0.497 109 H N -1.259 117.783 119.070 -0.047 0.000 3.080 109 H HA -0.143 4.383 4.556 -0.050 0.000 0.254 109 H C -0.323 175.009 175.328 0.006 0.000 1.179 109 H CA 0.561 56.595 56.048 -0.023 0.000 1.144 109 H CB -1.579 28.169 29.762 -0.024 0.000 1.261 109 H HN 0.364 nan 8.280 nan 0.000 0.333 110 K N 2.142 122.592 120.400 0.084 0.000 2.174 110 K HA 0.230 4.532 4.320 -0.030 0.000 0.275 110 K C -2.212 174.454 176.600 0.109 0.000 1.015 110 K CA -1.598 54.749 56.287 0.099 0.000 0.933 110 K CB 0.808 33.363 32.500 0.092 0.000 1.025 110 K HN 0.028 nan 8.250 nan 0.000 0.463 111 P HA 0.058 nan 4.420 nan 0.000 0.271 111 P C -0.752 176.652 177.300 0.173 0.000 1.218 111 P CA -0.263 62.920 63.100 0.140 0.000 0.780 111 P CB 0.845 32.641 31.700 0.160 0.000 0.901 112 V N 4.522 124.525 119.914 0.148 0.000 2.483 112 V HA 0.235 4.338 4.120 -0.030 0.000 0.297 112 V C 0.189 176.369 176.094 0.143 0.000 1.027 112 V CA -0.587 61.828 62.300 0.192 0.000 0.855 112 V CB 1.542 33.447 31.823 0.136 0.000 0.995 112 V HN 0.351 nan 8.190 nan 0.000 0.424 113 I N 5.647 126.328 120.570 0.184 0.000 2.304 113 I HA 0.360 4.512 4.170 -0.030 0.000 0.291 113 I C -0.259 175.928 176.117 0.117 0.000 1.018 113 I CA -0.164 61.178 61.300 0.071 0.000 1.260 113 I CB 1.345 39.342 38.000 -0.006 0.000 1.390 113 I HN 0.443 nan 8.210 nan 0.000 0.475 114 L N 8.414 129.647 121.223 0.017 0.000 2.276 114 L HA 0.490 4.812 4.340 -0.030 0.000 0.286 114 L C -0.393 176.459 176.870 -0.030 0.000 1.061 114 L CA 0.038 54.872 54.840 -0.010 0.000 0.807 114 L CB 1.076 43.037 42.059 -0.165 0.000 1.177 114 L HN 0.345 nan 8.230 nan 0.000 0.429 115 V N 7.583 127.509 119.914 0.021 0.000 2.260 115 V HA 0.332 4.434 4.120 -0.030 0.000 0.263 115 V C -2.146 173.811 176.094 -0.229 0.000 1.036 115 V CA -1.279 60.938 62.300 -0.139 0.000 0.874 115 V CB 0.644 32.408 31.823 -0.099 0.000 1.116 115 V HN 0.696 nan 8.190 nan 0.000 0.454 116 P HA 0.281 nan 4.420 nan 0.000 0.271 116 P C -1.020 176.092 177.300 -0.313 0.000 1.216 116 P CA 0.124 63.191 63.100 -0.056 0.000 0.771 116 P CB 0.782 32.501 31.700 0.031 0.000 0.864 117 F N 0.731 120.714 119.950 0.055 0.000 2.540 117 F HA 0.552 5.060 4.527 -0.031 0.000 0.317 117 F C 0.759 176.596 175.800 0.061 0.000 1.104 117 F CA -0.293 57.713 58.000 0.010 0.000 0.913 117 F CB 2.544 41.515 39.000 -0.048 0.000 1.170 117 F HN 0.179 nan 8.300 nan 0.000 0.450 118 T N 1.183 115.887 114.554 0.250 0.000 2.956 118 T HA 0.337 4.669 4.350 -0.030 0.000 0.312 118 T C -0.265 174.541 174.700 0.177 0.000 1.151 118 T CA -0.428 61.797 62.100 0.208 0.000 1.024 118 T CB 1.385 70.365 68.868 0.185 0.000 1.140 118 T HN 0.780 nan 8.240 nan 0.000 0.473 119 E N 1.645 121.962 120.200 0.195 0.000 2.526 119 E HA 0.114 4.446 4.350 -0.030 0.000 0.208 119 E C -0.586 175.956 176.600 -0.096 0.000 0.997 119 E CA -0.002 56.433 56.400 0.059 0.000 0.961 119 E CB 0.447 30.159 29.700 0.021 0.000 1.030 119 E HN 0.556 nan 8.360 nan 0.000 0.483 120 H N -0.088 119.014 119.070 0.053 0.000 2.340 120 H HA 0.178 4.717 4.556 -0.030 0.000 0.233 120 H C -2.023 173.329 175.328 0.041 0.000 1.435 120 H CA -1.904 54.170 56.048 0.043 0.000 1.389 120 H CB 0.672 30.461 29.762 0.045 0.000 1.491 120 H HN 0.049 nan 8.280 nan 0.000 0.518 121 P HA -0.153 nan 4.420 nan 0.000 0.222 121 P C 1.785 179.117 177.300 0.053 0.000 1.147 121 P CA 1.605 64.740 63.100 0.059 0.000 0.790 121 P CB 0.434 32.151 31.700 0.028 0.000 0.780 122 E N 1.274 121.513 120.200 0.065 0.000 2.070 122 E HA -0.207 4.125 4.350 -0.030 0.000 0.197 122 E C 0.943 177.579 176.600 0.059 0.000 1.004 122 E CA 1.166 57.600 56.400 0.056 0.000 0.805 122 E CB -1.316 28.424 29.700 0.066 0.000 0.744 122 E HN 0.400 nan 8.360 nan 0.000 0.451 123 K N 0.742 121.195 120.400 0.088 0.000 2.489 123 K HA 0.392 4.694 4.320 -0.030 0.000 0.278 123 K C 0.511 177.145 176.600 0.056 0.000 1.000 123 K CA 0.375 56.706 56.287 0.074 0.000 1.012 123 K CB 0.488 33.040 32.500 0.087 0.000 0.903 123 K HN 0.566 nan 8.250 nan 0.000 0.485 124 E N 1.904 122.133 120.200 0.047 0.000 2.465 124 E HA 0.102 4.434 4.350 -0.030 0.000 0.260 124 E C 0.239 176.860 176.600 0.035 0.000 0.980 124 E CA 0.128 56.545 56.400 0.029 0.000 0.927 124 E CB -0.266 29.456 29.700 0.038 0.000 0.934 124 E HN 0.531 nan 8.360 nan 0.000 0.459 125 K N 3.372 123.746 120.400 -0.042 0.000 2.315 125 K HA 0.273 4.575 4.320 -0.030 0.000 0.281 125 K C 0.030 176.644 176.600 0.022 0.000 1.086 125 K CA 0.429 56.646 56.287 -0.117 0.000 1.042 125 K CB -0.513 31.703 32.500 -0.472 0.000 0.949 125 K HN 0.570 nan 8.250 nan 0.000 0.450 126 K N 1.008 121.520 120.400 0.187 0.000 2.385 126 K HA 0.774 5.076 4.320 -0.030 0.000 0.248 126 K C -0.707 175.892 176.600 -0.002 0.000 0.955 126 K CA -0.898 55.500 56.287 0.185 0.000 0.816 126 K CB 2.186 34.885 32.500 0.331 0.000 1.250 126 K HN 0.684 nan 8.250 nan 0.000 0.434 127 M N 1.754 121.102 119.600 -0.420 0.000 2.414 127 M HA 0.218 4.680 4.480 -0.030 0.000 0.287 127 M C -1.710 174.042 176.300 -0.912 0.000 1.181 127 M CA -0.689 54.157 55.300 -0.758 0.000 0.933 127 M CB 2.320 34.666 32.600 -0.424 0.000 1.732 127 M HN 0.681 nan 8.290 nan 0.000 0.486 128 N N 1.726 119.900 118.700 -0.877 0.000 2.454 128 N HA 0.086 4.808 4.740 -0.030 0.000 0.254 128 N C 0.725 176.145 175.510 -0.151 0.000 1.228 128 N CA -0.186 52.719 53.050 -0.242 0.000 0.900 128 N CB 0.895 39.440 38.487 0.096 0.000 1.089 128 N HN 0.690 nan 8.380 nan 0.000 0.449 129 L N 3.923 125.116 121.223 -0.049 0.000 2.043 129 L HA -0.183 4.139 4.340 -0.030 0.000 0.212 129 L C 1.716 178.548 176.870 -0.063 0.000 1.075 129 L CA 1.764 56.575 54.840 -0.048 0.000 0.752 129 L CB -0.420 41.636 42.059 -0.006 0.000 0.891 129 L HN 0.750 nan 8.230 nan 0.000 0.432 130 M N -0.918 118.656 119.600 -0.044 0.000 2.159 130 M HA -0.183 4.279 4.480 -0.030 0.000 0.263 130 M C 2.251 178.489 176.300 -0.104 0.000 1.063 130 M CA 1.465 56.730 55.300 -0.057 0.000 1.110 130 M CB -1.193 31.389 32.600 -0.030 0.000 1.374 130 M HN 0.249 nan 8.290 nan 0.000 0.411 131 I N 0.040 120.528 120.570 -0.137 0.000 2.333 131 I HA -0.097 4.055 4.170 -0.030 0.000 0.246 131 I C 2.585 178.556 176.117 -0.242 0.000 1.106 131 I CA 1.176 62.338 61.300 -0.231 0.000 1.411 131 I CB -1.648 36.168 38.000 -0.307 0.000 1.082 131 I HN 0.155 nan 8.210 nan 0.000 0.420 132 A N -0.040 122.647 122.820 -0.221 0.000 1.933 132 A HA -0.235 4.067 4.320 -0.030 0.000 0.218 132 A C 2.249 179.750 177.584 -0.139 0.000 1.175 132 A CA 1.707 53.619 52.037 -0.207 0.000 0.628 132 A CB -0.430 18.464 19.000 -0.178 0.000 0.814 132 A HN 0.389 nan 8.150 nan 0.000 0.444 133 Q N -1.265 118.471 119.800 -0.108 0.000 2.391 133 Q HA 0.193 4.515 4.340 -0.030 0.000 0.211 133 Q C 1.876 177.832 176.000 -0.074 0.000 0.908 133 Q CA 0.983 56.742 55.803 -0.075 0.000 0.920 133 Q CB -0.228 28.478 28.738 -0.053 0.000 1.056 133 Q HN 0.526 nan 8.270 nan 0.000 0.523 134 G N -0.550 108.192 108.800 -0.097 0.000 2.394 134 G HA2 -0.037 3.906 3.960 -0.030 0.000 0.215 134 G HA3 -0.037 3.906 3.960 -0.030 0.000 0.215 134 G C 0.290 175.136 174.900 -0.090 0.000 1.165 134 G CA 0.242 45.285 45.100 -0.094 0.000 0.784 134 G HN 0.177 nan 8.290 nan 0.000 0.535 135 V N 1.615 121.456 119.914 -0.120 0.000 2.740 135 V HA 0.173 4.275 4.120 -0.030 0.000 0.303 135 V C 1.885 177.947 176.094 -0.053 0.000 1.054 135 V CA 1.060 63.300 62.300 -0.099 0.000 1.106 135 V CB 1.351 33.082 31.823 -0.153 0.000 0.957 135 V HN 0.506 nan 8.190 nan 0.000 0.486 136 T N -0.116 114.430 114.554 -0.012 0.000 3.044 136 T HA 0.099 4.431 4.350 -0.030 0.000 0.255 136 T C 0.633 175.343 174.700 0.017 0.000 1.073 136 T CA 0.348 62.456 62.100 0.013 0.000 1.125 136 T CB 0.244 69.141 68.868 0.048 0.000 0.908 136 T HN 0.611 nan 8.240 nan 0.000 0.480 137 T N 1.437 115.994 114.554 0.005 0.000 2.952 137 T HA 0.641 4.973 4.350 -0.030 0.000 0.305 137 T C -1.517 173.152 174.700 -0.053 0.000 1.064 137 T CA -0.622 61.475 62.100 -0.005 0.000 1.008 137 T CB 2.281 71.154 68.868 0.010 0.000 1.078 137 T HN 0.362 nan 8.240 nan 0.000 0.459 138 I N 3.590 124.129 120.570 -0.053 0.000 2.465 138 I HA 0.632 4.785 4.170 -0.030 0.000 0.291 138 I C -1.463 174.618 176.117 -0.060 0.000 1.014 138 I CA -1.249 60.008 61.300 -0.073 0.000 1.093 138 I CB 0.823 38.772 38.000 -0.084 0.000 1.267 138 I HN 0.629 nan 8.210 nan 0.000 0.431 139 I N 6.393 126.914 120.570 -0.081 0.000 2.439 139 I HA 0.209 4.361 4.170 -0.030 0.000 0.283 139 I C -0.768 175.288 176.117 -0.103 0.000 1.023 139 I CA -0.602 60.658 61.300 -0.067 0.000 1.100 139 I CB 1.734 39.690 38.000 -0.073 0.000 1.238 139 I HN 0.551 nan 8.210 nan 0.000 0.445 140 D N 4.503 124.857 120.400 -0.075 0.000 2.434 140 D HA 0.095 4.717 4.640 -0.030 0.000 0.252 140 D C 1.403 177.545 176.300 -0.262 0.000 1.185 140 D CA 0.525 54.448 54.000 -0.127 0.000 0.886 140 D CB 1.342 42.117 40.800 -0.041 0.000 1.148 140 D HN 0.698 nan 8.370 nan 0.000 0.483 141 G N 3.791 112.216 108.800 -0.624 0.000 2.443 141 G HA2 -0.241 3.702 3.960 -0.030 0.000 0.219 141 G HA3 -0.241 3.702 3.960 -0.030 0.000 0.219 141 G C 1.348 175.926 174.900 -0.538 0.000 1.131 141 G CA 0.154 44.524 45.100 -1.217 0.000 0.775 141 G HN 0.492 nan 8.290 nan 0.000 0.547 142 N N 0.052 118.598 118.700 -0.256 0.000 2.333 142 N HA -0.033 4.689 4.740 -0.030 0.000 0.178 142 N C 1.879 177.421 175.510 0.053 0.000 1.018 142 N CA 1.371 54.430 53.050 0.015 0.000 0.882 142 N CB 0.053 38.563 38.487 0.037 0.000 0.984 142 N HN 0.217 nan 8.380 nan 0.000 0.434 143 T N 0.207 114.770 114.554 0.016 0.000 2.978 143 T HA 0.171 4.503 4.350 -0.030 0.000 0.248 143 T C 0.786 175.522 174.700 0.061 0.000 1.018 143 T CA 0.262 62.387 62.100 0.041 0.000 1.026 143 T CB 0.579 69.460 68.868 0.022 0.000 1.032 143 T HN 0.198 nan 8.240 nan 0.000 0.485 144 E N 0.179 120.412 120.200 0.054 0.000 2.734 144 E HA 0.345 4.677 4.350 -0.030 0.000 0.211 144 E C 0.634 177.332 176.600 0.163 0.000 0.991 144 E CA -0.329 56.120 56.400 0.083 0.000 1.065 144 E CB 0.124 29.852 29.700 0.047 0.000 1.047 144 E HN 0.394 nan 8.360 nan 0.000 0.470 145 F N 2.106 122.058 119.950 0.003 0.000 2.115 145 F HA -0.294 4.214 4.527 -0.030 0.000 0.300 145 F C 1.583 177.420 175.800 0.061 0.000 1.092 145 F CA 1.157 59.182 58.000 0.042 0.000 1.245 145 F CB 0.484 39.563 39.000 0.131 0.000 0.995 145 F HN 0.085 nan 8.300 nan 0.000 0.481 146 E N 0.502 120.802 120.200 0.166 0.000 2.333 146 E HA -0.190 4.143 4.350 -0.030 0.000 0.198 146 E C 1.645 178.287 176.600 0.071 0.000 1.007 146 E CA 0.806 57.226 56.400 0.035 0.000 0.845 146 E CB -0.253 29.462 29.700 0.025 0.000 0.766 146 E HN 0.377 nan 8.360 nan 0.000 0.507 147 K N 0.116 120.584 120.400 0.113 0.000 2.360 147 K HA -0.046 4.257 4.320 -0.030 0.000 0.201 147 K C 1.636 178.324 176.600 0.147 0.000 1.046 147 K CA 0.491 56.845 56.287 0.113 0.000 0.945 147 K CB -0.070 32.491 32.500 0.102 0.000 0.750 147 K HN 0.203 nan 8.250 nan 0.000 0.464 148 L N 0.132 121.456 121.223 0.168 0.000 2.201 148 L HA -0.139 4.184 4.340 -0.030 0.000 0.212 148 L C 2.312 179.336 176.870 0.256 0.000 1.105 148 L CA 0.712 55.697 54.840 0.241 0.000 0.775 148 L CB -0.407 41.801 42.059 0.248 0.000 0.913 148 L HN 0.182 nan 8.230 nan 0.000 0.440 149 A N -1.070 121.835 122.820 0.142 0.000 2.167 149 A HA -0.119 4.184 4.320 -0.030 0.000 0.214 149 A C 1.604 179.266 177.584 0.131 0.000 1.151 149 A CA 1.219 53.322 52.037 0.111 0.000 0.735 149 A CB -0.129 18.895 19.000 0.039 0.000 0.802 149 A HN 0.395 nan 8.150 nan 0.000 0.467 150 D N -2.981 117.504 120.400 0.142 0.000 2.489 150 D HA 0.080 4.702 4.640 -0.030 0.000 0.231 150 D C -0.149 176.212 176.300 0.101 0.000 1.114 150 D CA -0.280 53.784 54.000 0.107 0.000 0.842 150 D CB 0.004 40.845 40.800 0.067 0.000 1.133 150 D HN 0.436 nan 8.370 nan 0.000 0.506 151 Y N 2.777 123.054 120.300 -0.038 0.000 2.811 151 Y HA -0.065 4.467 4.550 -0.031 0.000 0.334 151 Y C 0.556 176.301 175.900 -0.258 0.000 1.247 151 Y CA 0.063 58.029 58.100 -0.223 0.000 1.526 151 Y CB 0.329 38.518 38.460 -0.451 0.000 1.284 151 Y HN -0.240 nan 8.280 nan 0.000 0.586 152 N N 5.847 124.118 118.700 -0.715 0.000 2.482 152 N HA 0.032 4.754 4.740 -0.030 0.000 0.242 152 N C -0.402 174.825 175.510 -0.472 0.000 1.100 152 N CA 0.102 52.892 53.050 -0.434 0.000 0.946 152 N CB -0.499 37.784 38.487 -0.339 0.000 1.227 152 N HN 0.624 nan 8.380 nan 0.000 0.508 153 F N 1.161 121.118 119.950 0.011 0.000 2.802 153 F HA 0.128 4.636 4.527 -0.032 0.000 0.300 153 F C 1.716 177.553 175.800 0.062 0.000 1.168 153 F CA 0.058 58.135 58.000 0.128 0.000 1.433 153 F CB 0.095 39.210 39.000 0.192 0.000 1.115 153 F HN 0.452 nan 8.300 nan 0.000 0.582 154 N N 0.110 118.889 118.700 0.132 0.000 2.376 154 N HA -0.070 4.652 4.740 -0.030 0.000 0.177 154 N C 1.345 176.881 175.510 0.043 0.000 1.024 154 N CA 1.017 54.118 53.050 0.086 0.000 0.893 154 N CB 0.023 38.538 38.487 0.046 0.000 0.980 154 N HN 0.440 nan 8.380 nan 0.000 0.439 155 E N -0.851 119.338 120.200 -0.019 0.000 2.421 155 E HA 0.186 4.518 4.350 -0.030 0.000 0.209 155 E C -0.164 176.413 176.600 -0.038 0.000 0.871 155 E CA -0.063 56.313 56.400 -0.040 0.000 1.064 155 E CB 0.683 30.332 29.700 -0.084 0.000 1.075 155 E HN 0.053 nan 8.360 nan 0.000 0.513 156 C N 3.184 122.429 119.300 -0.091 0.000 3.514 156 C HA -0.089 4.353 4.460 -0.030 0.000 0.286 156 C C -2.083 172.924 174.990 0.028 0.000 1.302 156 C CA -0.634 58.402 59.018 0.030 0.000 2.239 156 C CB -2.308 25.565 27.740 0.222 0.000 1.429 156 C HN 0.335 nan 8.230 nan 0.000 0.565 157 P HA 0.206 nan 4.420 nan 0.000 0.265 157 P C 0.302 177.651 177.300 0.082 0.000 1.193 157 P CA 0.736 63.807 63.100 -0.048 0.000 0.765 157 P CB 0.646 32.262 31.700 -0.140 0.000 0.823 158 S N 2.426 118.161 115.700 0.058 0.000 2.584 158 S HA 0.181 4.633 4.470 -0.030 0.000 0.270 158 S C 0.555 175.190 174.600 0.059 0.000 1.346 158 S CA 0.021 58.260 58.200 0.065 0.000 1.018 158 S CB -0.171 63.052 63.200 0.037 0.000 0.899 158 S HN 0.617 nan 8.310 nan 0.000 0.542 159 N N 1.464 120.194 118.700 0.049 0.000 2.969 159 N HA 0.308 5.030 4.740 -0.030 0.000 0.230 159 N C -3.264 172.254 175.510 0.013 0.000 1.397 159 N CA -1.218 51.853 53.050 0.036 0.000 0.762 159 N CB 0.790 39.308 38.487 0.051 0.000 1.495 159 N HN 0.136 nan 8.380 nan 0.000 0.583 160 P HA -0.030 nan 4.420 nan 0.000 0.265 160 P C -0.303 176.992 177.300 -0.009 0.000 1.187 160 P CA -0.155 62.941 63.100 -0.007 0.000 0.766 160 P CB 0.635 32.335 31.700 -0.001 0.000 0.820 161 V N 5.261 125.154 119.914 -0.036 0.000 2.585 161 V HA 0.107 4.209 4.120 -0.030 0.000 0.296 161 V C 0.945 177.054 176.094 0.025 0.000 1.035 161 V CA 0.806 63.083 62.300 -0.039 0.000 1.084 161 V CB -0.373 31.363 31.823 -0.145 0.000 0.953 161 V HN 0.546 nan 8.190 nan 0.000 0.483 162 R N 2.128 122.689 120.500 0.102 0.000 2.799 162 R HA 0.636 4.958 4.340 -0.030 0.000 0.270 162 R C 0.911 177.312 176.300 0.167 0.000 1.010 162 R CA -0.214 55.950 56.100 0.107 0.000 0.916 162 R CB 1.821 32.156 30.300 0.058 0.000 1.228 162 R HN 0.840 nan 8.270 nan 0.000 0.469 163 G N -0.071 108.781 108.800 0.086 0.000 2.184 163 G HA2 -0.317 3.625 3.960 -0.030 0.000 0.264 163 G HA3 -0.317 3.625 3.960 -0.030 0.000 0.264 163 G C -0.566 174.301 174.900 -0.055 0.000 0.975 163 G CA 0.402 45.505 45.100 0.006 0.000 0.642 163 G HN 0.429 nan 8.290 nan 0.000 0.536 164 Y N 1.012 121.297 120.300 -0.025 0.000 2.330 164 Y HA 0.535 5.069 4.550 -0.027 0.000 0.336 164 Y C 1.212 177.093 175.900 -0.031 0.000 1.036 164 Y CA -0.051 58.029 58.100 -0.034 0.000 1.125 164 Y CB 1.736 40.159 38.460 -0.062 0.000 1.194 164 Y HN 0.264 nan 8.280 nan 0.000 0.469 165 G N 3.720 112.585 108.800 0.109 0.000 2.467 165 G HA2 0.365 4.307 3.960 -0.030 0.000 0.257 165 G HA3 0.365 4.307 3.960 -0.030 0.000 0.257 165 G C -0.527 174.418 174.900 0.074 0.000 1.227 165 G CA -0.591 44.556 45.100 0.079 0.000 0.835 165 G HN 0.444 nan 8.290 nan 0.000 0.556 166 I N 1.944 122.547 120.570 0.056 0.000 2.416 166 I HA 0.135 4.287 4.170 -0.030 0.000 0.288 166 I C 0.938 177.125 176.117 0.117 0.000 1.051 166 I CA -0.744 60.575 61.300 0.033 0.000 1.375 166 I CB -0.064 37.954 38.000 0.029 0.000 1.407 166 I HN 0.517 nan 8.210 nan 0.000 0.516 167 Y N 0.000 120.332 120.300 0.054 0.000 2.660 167 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 167 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 167 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758