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 3lzr_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.831 174.900 -0.115 0.000 0.946 2 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 3 E N 0.760 120.879 120.200 -0.134 0.000 2.146 3 E HA 0.430 4.779 4.350 -0.002 0.000 0.282 3 E C -0.246 176.197 176.600 -0.261 0.000 0.989 3 E CA -0.583 55.702 56.400 -0.191 0.000 0.799 3 E CB 2.645 32.257 29.700 -0.147 0.000 1.088 3 E HN 0.081 nan 8.360 nan 0.000 0.397 4 V N 6.069 125.700 119.914 -0.472 0.000 2.432 4 V HA 0.230 4.349 4.120 -0.002 0.000 0.275 4 V C -1.900 173.940 176.094 -0.422 0.000 1.043 4 V CA -1.857 60.124 62.300 -0.532 0.000 0.925 4 V CB 0.884 32.123 31.823 -0.975 0.000 0.985 4 V HN 0.591 nan 8.190 nan 0.000 0.466 5 P HA 0.343 nan 4.420 nan 0.000 0.275 5 P C -0.691 176.552 177.300 -0.095 0.000 1.227 5 P CA -0.161 62.860 63.100 -0.131 0.000 0.781 5 P CB 1.174 32.839 31.700 -0.058 0.000 0.906 6 I N 2.218 122.698 120.570 -0.149 0.000 2.371 6 I HA 0.349 4.518 4.170 -0.002 0.000 0.282 6 I C 1.223 177.332 176.117 -0.014 0.000 1.031 6 I CA 0.002 61.178 61.300 -0.207 0.000 1.180 6 I CB 0.432 38.081 38.000 -0.586 0.000 1.336 6 I HN 0.647 nan 8.210 nan 0.000 0.467 7 G N 6.217 115.116 108.800 0.164 0.000 2.598 7 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.269 7 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.269 7 G C -0.594 174.427 174.900 0.202 0.000 1.289 7 G CA -0.512 44.729 45.100 0.235 0.000 0.926 7 G HN 0.555 nan 8.290 nan 0.000 0.567 8 D N 2.232 122.761 120.400 0.216 0.000 2.175 8 D HA 0.570 5.209 4.640 -0.002 0.000 0.248 8 D C -1.834 174.604 176.300 0.229 0.000 1.047 8 D CA -0.838 53.258 54.000 0.160 0.000 0.883 8 D CB 1.419 42.272 40.800 0.089 0.000 1.180 8 D HN 0.353 nan 8.370 nan 0.000 0.438 9 P HA 0.257 nan 4.420 nan 0.000 0.278 9 P C -0.597 176.781 177.300 0.130 0.000 1.238 9 P CA -0.545 62.693 63.100 0.231 0.000 0.794 9 P CB 1.122 32.920 31.700 0.164 0.000 0.955 10 K N 1.192 121.666 120.400 0.124 0.000 2.156 10 K HA 0.415 4.734 4.320 -0.002 0.000 0.250 10 K C -0.099 176.527 176.600 0.044 0.000 0.955 10 K CA -0.399 55.908 56.287 0.034 0.000 0.855 10 K CB 1.213 33.696 32.500 -0.028 0.000 1.101 10 K HN 0.356 nan 8.250 nan 0.000 0.434 11 E N 3.064 123.264 120.200 0.001 0.000 2.235 11 E HA 0.384 4.732 4.350 -0.002 0.000 0.252 11 E C -1.060 175.498 176.600 -0.069 0.000 0.886 11 E CA -0.507 55.886 56.400 -0.012 0.000 0.767 11 E CB 0.813 30.516 29.700 0.004 0.000 1.205 11 E HN 0.437 nan 8.360 nan 0.000 0.421 12 L N 0.012 121.159 121.223 -0.127 0.000 2.518 12 L HA 0.563 4.901 4.340 -0.002 0.000 0.257 12 L C -0.544 176.135 176.870 -0.317 0.000 0.980 12 L CA -1.132 53.567 54.840 -0.235 0.000 0.837 12 L CB 1.523 43.374 42.059 -0.346 0.000 1.410 12 L HN 0.397 nan 8.230 nan 0.000 0.410 13 N N 0.759 119.283 118.700 -0.293 0.000 2.708 13 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 13 N C 0.871 176.340 175.510 -0.068 0.000 1.097 13 N CA 0.951 53.868 53.050 -0.222 0.000 0.710 13 N CB -1.004 37.155 38.487 -0.547 0.000 1.032 13 N HN 1.418 nan 8.380 nan 0.000 0.551 14 G N -1.281 107.495 108.800 -0.040 0.000 2.160 14 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.251 14 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.251 14 G C -0.051 174.868 174.900 0.033 0.000 1.008 14 G CA 0.855 45.967 45.100 0.021 0.000 0.724 14 G HN 0.435 nan 8.290 nan 0.000 0.514 15 M N -0.725 118.866 119.600 -0.015 0.000 2.572 15 M HA 0.497 4.975 4.480 -0.002 0.000 0.299 15 M C -0.371 175.948 176.300 0.031 0.000 1.205 15 M CA -0.726 54.581 55.300 0.013 0.000 0.876 15 M CB 2.501 35.083 32.600 -0.030 0.000 1.728 15 M HN 0.153 nan 8.290 nan 0.000 0.458 16 E N 2.652 122.906 120.200 0.090 0.000 2.133 16 E HA 0.502 4.851 4.350 -0.002 0.000 0.274 16 E C -1.578 175.112 176.600 0.150 0.000 0.930 16 E CA -0.377 56.093 56.400 0.116 0.000 0.770 16 E CB 1.021 30.806 29.700 0.141 0.000 1.104 16 E HN 0.574 nan 8.360 nan 0.000 0.403 17 I N 4.098 124.768 120.570 0.168 0.000 2.371 17 I HA 0.431 4.599 4.170 -0.002 0.000 0.282 17 I C -0.131 176.186 176.117 0.332 0.000 1.031 17 I CA -0.545 60.899 61.300 0.239 0.000 1.180 17 I CB 1.373 39.547 38.000 0.290 0.000 1.336 17 I HN 0.429 nan 8.210 nan 0.000 0.467 18 A N 4.988 127.965 122.820 0.261 0.000 2.330 18 A HA 0.966 5.285 4.320 -0.002 0.000 0.329 18 A C -0.561 177.080 177.584 0.094 0.000 1.135 18 A CA -0.572 51.588 52.037 0.205 0.000 0.817 18 A CB 1.615 20.701 19.000 0.142 0.000 1.269 18 A HN 0.738 nan 8.150 nan 0.000 0.469 19 A N 0.369 123.118 122.820 -0.118 0.000 2.365 19 A HA 0.805 5.124 4.320 -0.002 0.000 0.318 19 A C -0.301 177.161 177.584 -0.203 0.000 1.091 19 A CA -0.037 51.867 52.037 -0.222 0.000 0.763 19 A CB 1.135 19.720 19.000 -0.693 0.000 1.248 19 A HN 2.264 nan 8.150 nan 0.000 0.442 20 V N -0.891 118.927 119.914 -0.161 0.000 3.182 20 V HA 0.954 5.073 4.120 -0.002 0.000 0.308 20 V C -1.034 174.997 176.094 -0.107 0.000 1.240 20 V CA -0.933 61.266 62.300 -0.168 0.000 1.063 20 V CB 1.331 33.064 31.823 -0.149 0.000 1.076 20 V HN 1.678 nan 8.190 nan 0.000 0.446 21 Y N 1.201 121.389 120.300 -0.187 0.000 2.571 21 Y HA 0.910 5.459 4.550 -0.002 0.000 0.341 21 Y C -1.269 174.595 175.900 -0.060 0.000 1.076 21 Y CA -1.189 56.825 58.100 -0.144 0.000 1.029 21 Y CB 1.525 39.877 38.460 -0.181 0.000 1.308 21 Y HN 1.028 nan 8.280 nan 0.000 0.461 22 L N 0.271 121.589 121.223 0.159 0.000 2.503 22 L HA 0.604 4.942 4.340 -0.002 0.000 0.248 22 L C -0.717 176.257 176.870 0.174 0.000 1.126 22 L CA -1.669 53.220 54.840 0.082 0.000 0.929 22 L CB 1.389 43.448 42.059 -0.001 0.000 1.544 22 L HN 0.840 nan 8.230 nan 0.000 0.404 23 Q N -0.381 119.478 119.800 0.098 0.000 2.428 23 Q HA 0.269 4.608 4.340 -0.002 0.000 0.276 23 Q C -2.609 173.436 176.000 0.075 0.000 1.059 23 Q CA -1.100 54.756 55.803 0.088 0.000 0.923 23 Q CB -0.371 28.390 28.738 0.039 0.000 1.283 23 Q HN 0.414 nan 8.270 nan 0.000 0.447 24 P HA 0.080 nan 4.420 nan 0.000 0.267 24 P C -0.666 176.608 177.300 -0.043 0.000 1.200 24 P CA 0.056 63.183 63.100 0.045 0.000 0.772 24 P CB 0.311 32.036 31.700 0.042 0.000 0.855 25 I N -1.906 118.585 120.570 -0.133 0.000 2.689 25 I HA 0.529 4.698 4.170 -0.002 0.000 0.299 25 I C -0.461 175.578 176.117 -0.131 0.000 1.059 25 I CA -0.947 60.235 61.300 -0.197 0.000 1.055 25 I CB 1.798 39.553 38.000 -0.408 0.000 1.243 25 I HN 0.006 nan 8.210 nan 0.000 0.425 26 E N 5.529 125.672 120.200 -0.096 0.000 2.229 26 E HA 0.352 4.701 4.350 -0.002 0.000 0.283 26 E C -1.108 175.451 176.600 -0.069 0.000 1.030 26 E CA -0.160 56.203 56.400 -0.062 0.000 0.836 26 E CB 1.654 31.327 29.700 -0.045 0.000 1.068 26 E HN 0.716 nan 8.360 nan 0.000 0.401 27 M N 2.560 122.131 119.600 -0.048 0.000 2.321 27 M HA 0.253 4.732 4.480 -0.002 0.000 0.315 27 M C -0.745 175.535 176.300 -0.033 0.000 1.052 27 M CA -0.445 54.828 55.300 -0.045 0.000 0.936 27 M CB 1.540 34.124 32.600 -0.027 0.000 1.639 27 M HN 0.294 nan 8.290 nan 0.000 0.433 28 E N 5.058 125.234 120.200 -0.039 0.000 2.179 28 E HA 0.498 4.847 4.350 -0.002 0.000 0.275 28 E C -2.238 174.341 176.600 -0.036 0.000 0.945 28 E CA -1.785 54.596 56.400 -0.032 0.000 0.792 28 E CB 1.475 31.156 29.700 -0.032 0.000 1.125 28 E HN 0.508 nan 8.360 nan 0.000 0.397 29 P HA 0.173 nan 4.420 nan 0.000 0.274 29 P C -0.542 176.751 177.300 -0.011 0.000 1.231 29 P CA -0.505 62.585 63.100 -0.017 0.000 0.790 29 P CB 0.822 32.515 31.700 -0.012 0.000 0.951 30 R N 0.260 120.755 120.500 -0.009 0.000 2.707 30 R HA 0.372 4.711 4.340 -0.002 0.000 0.270 30 R C 1.415 177.714 176.300 -0.001 0.000 1.083 30 R CA 0.396 56.493 56.100 -0.005 0.000 1.182 30 R CB -0.824 29.473 30.300 -0.005 0.000 1.084 30 R HN 0.908 nan 8.270 nan 0.000 0.528 31 G N 0.232 109.033 108.800 0.003 0.000 2.253 31 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.251 31 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.251 31 G C 0.844 175.749 174.900 0.008 0.000 0.998 31 G CA 0.208 45.311 45.100 0.005 0.000 0.621 31 G HN 0.478 nan 8.290 nan 0.000 0.524 32 I N 0.932 121.507 120.570 0.009 0.000 2.400 32 I HA 0.165 4.334 4.170 -0.002 0.000 0.248 32 I C 1.191 177.322 176.117 0.023 0.000 1.109 32 I CA 1.105 62.414 61.300 0.014 0.000 1.425 32 I CB -0.687 37.321 38.000 0.012 0.000 1.094 32 I HN 0.253 nan 8.210 nan 0.000 0.425 33 D N 0.155 120.571 120.400 0.027 0.000 2.326 33 D HA 0.320 4.959 4.640 -0.002 0.000 0.251 33 D C -0.539 175.782 176.300 0.035 0.000 1.023 33 D CA -0.656 53.369 54.000 0.042 0.000 0.966 33 D CB 1.553 42.388 40.800 0.058 0.000 1.156 33 D HN -0.208 nan 8.370 nan 0.000 0.494 34 L N 1.763 123.011 121.223 0.042 0.000 2.453 34 L HA 0.439 4.777 4.340 -0.002 0.000 0.272 34 L C -0.051 176.837 176.870 0.030 0.000 1.182 34 L CA -0.049 54.809 54.840 0.031 0.000 0.858 34 L CB 0.256 42.332 42.059 0.029 0.000 1.120 34 L HN 0.468 nan 8.230 nan 0.000 0.474 35 A N 4.241 127.072 122.820 0.019 0.000 2.406 35 A HA 0.493 4.812 4.320 -0.002 0.000 0.243 35 A C 1.299 178.892 177.584 0.016 0.000 1.082 35 A CA 0.329 52.374 52.037 0.014 0.000 0.786 35 A CB 0.038 19.044 19.000 0.009 0.000 1.029 35 A HN 1.182 nan 8.150 nan 0.000 0.495 36 A N 0.872 123.697 122.820 0.009 0.000 1.898 36 A HA -0.057 4.261 4.320 -0.002 0.000 0.216 36 A C 2.388 179.980 177.584 0.014 0.000 1.181 36 A CA 2.301 54.344 52.037 0.009 0.000 0.620 36 A CB -1.123 17.874 19.000 -0.005 0.000 0.819 36 A HN 1.645 nan 8.150 nan 0.000 0.442 37 S N -0.103 115.603 115.700 0.011 0.000 2.423 37 S HA -0.008 4.461 4.470 -0.002 0.000 0.231 37 S C 1.612 176.222 174.600 0.017 0.000 1.014 37 S CA 1.296 59.505 58.200 0.014 0.000 0.965 37 S CB -0.565 62.642 63.200 0.011 0.000 0.785 37 S HN 0.424 nan 8.310 nan 0.000 0.495 38 L N 0.935 122.168 121.223 0.016 0.000 2.554 38 L HA 0.359 4.698 4.340 -0.002 0.000 0.226 38 L C 1.239 178.117 176.870 0.014 0.000 1.137 38 L CA 0.190 55.039 54.840 0.015 0.000 0.863 38 L CB -0.436 41.630 42.059 0.012 0.000 0.985 38 L HN 0.408 nan 8.230 nan 0.000 0.451 39 A N -0.960 121.870 122.820 0.017 0.000 2.313 39 A HA 0.416 4.734 4.320 -0.002 0.000 0.323 39 A C 0.012 177.612 177.584 0.026 0.000 1.133 39 A CA -0.540 51.505 52.037 0.013 0.000 0.847 39 A CB 1.025 20.039 19.000 0.023 0.000 1.308 39 A HN 0.036 nan 8.150 nan 0.000 0.475 40 D N -0.841 119.570 120.400 0.019 0.000 2.482 40 D HA 0.188 4.827 4.640 -0.002 0.000 0.251 40 D C 0.499 176.847 176.300 0.080 0.000 1.073 40 D CA 1.008 55.043 54.000 0.059 0.000 0.892 40 D CB 0.523 41.368 40.800 0.076 0.000 1.202 40 D HN 0.647 nan 8.370 nan 0.000 0.496 41 I N -2.216 118.366 120.570 0.021 0.000 3.239 41 I HA 0.553 4.722 4.170 -0.002 0.000 0.314 41 I C -1.149 175.018 176.117 0.084 0.000 1.126 41 I CA -1.007 60.330 61.300 0.062 0.000 0.973 41 I CB 2.760 40.711 38.000 -0.081 0.000 1.252 41 I HN -0.319 nan 8.210 nan 0.000 0.463 42 H N 2.350 121.430 119.070 0.018 0.000 2.860 42 H HA 0.575 5.129 4.556 -0.002 0.000 0.312 42 H C -1.531 173.785 175.328 -0.020 0.000 0.995 42 H CA -0.539 55.503 56.048 -0.010 0.000 1.311 42 H CB 1.405 31.170 29.762 0.006 0.000 1.478 42 H HN 0.680 nan 8.280 nan 0.000 0.508 43 L N 4.124 125.114 121.223 -0.389 0.000 2.380 43 L HA 0.344 4.682 4.340 -0.002 0.000 0.273 43 L C -0.483 176.165 176.870 -0.371 0.000 1.138 43 L CA 0.366 55.006 54.840 -0.333 0.000 0.832 43 L CB 0.645 42.464 42.059 -0.401 0.000 1.124 43 L HN 0.752 nan 8.230 nan 0.000 0.454 44 E N 3.443 123.524 120.200 -0.197 0.000 2.272 44 E HA 0.654 5.003 4.350 -0.002 0.000 0.269 44 E C -1.333 175.232 176.600 -0.057 0.000 0.877 44 E CA -0.965 55.360 56.400 -0.124 0.000 0.755 44 E CB 1.839 31.413 29.700 -0.210 0.000 1.192 44 E HN 0.701 nan 8.360 nan 0.000 0.422 45 A N 3.228 126.025 122.820 -0.038 0.000 2.256 45 A HA 0.308 4.627 4.320 -0.002 0.000 0.317 45 A C -0.829 176.805 177.584 0.082 0.000 1.318 45 A CA -0.760 51.212 52.037 -0.110 0.000 0.894 45 A CB 0.390 19.079 19.000 -0.517 0.000 1.165 45 A HN 0.482 nan 8.150 nan 0.000 0.525 46 D N 2.982 123.438 120.400 0.093 0.000 2.380 46 D HA 0.361 5.000 4.640 -0.002 0.000 0.230 46 D C -0.417 175.960 176.300 0.128 0.000 1.154 46 D CA 0.561 54.654 54.000 0.155 0.000 0.859 46 D CB 1.001 41.934 40.800 0.222 0.000 1.045 46 D HN 0.449 nan 8.370 nan 0.000 0.495 47 I N 2.928 123.507 120.570 0.015 0.000 2.420 47 I HA 0.220 4.389 4.170 -0.002 0.000 0.282 47 I C -0.390 175.600 176.117 -0.213 0.000 1.019 47 I CA -0.609 60.676 61.300 -0.025 0.000 1.130 47 I CB 0.830 38.812 38.000 -0.030 0.000 1.262 47 I HN 0.186 nan 8.210 nan 0.000 0.454 48 H N 3.358 122.516 119.070 0.146 0.000 2.679 48 H HA 0.700 5.255 4.556 -0.002 0.000 0.367 48 H C -0.023 175.371 175.328 0.110 0.000 1.162 48 H CA -0.661 55.479 56.048 0.154 0.000 1.181 48 H CB 1.760 31.633 29.762 0.186 0.000 1.693 48 H HN 0.668 nan 8.280 nan 0.000 0.538 49 A N 2.433 125.409 122.820 0.260 0.000 2.425 49 A HA 0.357 4.676 4.320 -0.002 0.000 0.249 49 A C -0.096 177.597 177.584 0.181 0.000 1.084 49 A CA -0.304 51.851 52.037 0.197 0.000 0.781 49 A CB -0.009 19.149 19.000 0.263 0.000 1.019 49 A HN 0.588 nan 8.150 nan 0.000 0.490 50 L N 0.965 122.265 121.223 0.127 0.000 2.657 50 L HA 0.326 4.664 4.340 -0.002 0.000 0.240 50 L C 0.709 177.628 176.870 0.082 0.000 1.151 50 L CA -0.794 54.103 54.840 0.095 0.000 0.831 50 L CB 0.421 42.519 42.059 0.064 0.000 1.539 50 L HN 0.683 nan 8.230 nan 0.000 0.511 51 K N 1.146 121.580 120.400 0.058 0.000 2.436 51 K HA 0.005 4.324 4.320 -0.002 0.000 0.275 51 K C -0.069 176.552 176.600 0.035 0.000 0.999 51 K CA 0.074 56.386 56.287 0.042 0.000 0.980 51 K CB -0.012 32.506 32.500 0.030 0.000 0.919 51 K HN 0.477 nan 8.250 nan 0.000 0.484 52 N N 2.180 120.895 118.700 0.025 0.000 2.714 52 N HA -0.267 4.472 4.740 -0.002 0.000 0.252 52 N C -0.676 174.849 175.510 0.025 0.000 1.014 52 N CA 0.460 53.519 53.050 0.015 0.000 0.735 52 N CB -1.118 37.374 38.487 0.008 0.000 0.924 52 N HN 0.715 nan 8.380 nan 0.000 0.540 53 N N 1.641 120.370 118.700 0.049 0.000 2.411 53 N HA -0.009 4.730 4.740 -0.002 0.000 0.261 53 N C -0.935 174.599 175.510 0.039 0.000 1.248 53 N CA -0.666 52.429 53.050 0.075 0.000 0.885 53 N CB 0.930 39.509 38.487 0.153 0.000 1.062 53 N HN 0.137 nan 8.380 nan 0.000 0.471 54 P HA -0.032 nan 4.420 nan 0.000 0.223 54 P C -0.215 177.028 177.300 -0.095 0.000 1.151 54 P CA 1.133 64.215 63.100 -0.029 0.000 0.787 54 P CB 0.192 31.880 31.700 -0.020 0.000 0.788 55 N N -0.595 118.045 118.700 -0.099 0.000 2.276 55 N HA 0.275 5.014 4.740 -0.002 0.000 0.212 55 N C 1.069 176.532 175.510 -0.077 0.000 1.127 55 N CA 0.594 53.493 53.050 -0.252 0.000 0.834 55 N CB -0.045 38.076 38.487 -0.609 0.000 1.014 55 N HN 0.085 nan 8.380 nan 0.000 0.491 56 G N 0.060 108.835 108.800 -0.041 0.000 2.179 56 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 56 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 56 G C -0.109 174.706 174.900 -0.142 0.000 0.977 56 G CA -0.391 44.642 45.100 -0.112 0.000 0.641 56 G HN 0.269 nan 8.290 nan 0.000 0.533 57 F N 1.901 121.850 119.950 -0.001 0.000 2.456 57 F HA 0.464 4.989 4.527 -0.003 0.000 0.358 57 F C -1.175 174.587 175.800 -0.063 0.000 1.095 57 F CA -1.834 56.179 58.000 0.022 0.000 1.216 57 F CB 0.839 39.925 39.000 0.142 0.000 1.125 57 F HN -0.111 nan 8.300 nan 0.000 0.549 58 P HA -0.040 nan 4.420 nan 0.000 0.269 58 P C -0.548 176.773 177.300 0.036 0.000 1.215 58 P CA -0.345 62.623 63.100 -0.220 0.000 0.780 58 P CB 0.445 31.670 31.700 -0.792 0.000 0.898 59 E N 1.158 121.390 120.200 0.054 0.000 2.480 59 E HA 0.142 4.490 4.350 -0.002 0.000 0.258 59 E C 1.073 177.806 176.600 0.221 0.000 0.984 59 E CA 0.913 57.390 56.400 0.128 0.000 0.930 59 E CB -0.503 29.246 29.700 0.081 0.000 0.936 59 E HN 0.757 nan 8.360 nan 0.000 0.466 60 G N 4.039 112.993 108.800 0.258 0.000 2.205 60 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.261 60 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.261 60 G C 0.005 175.182 174.900 0.461 0.000 0.980 60 G CA 0.025 45.287 45.100 0.270 0.000 0.632 60 G HN 0.507 nan 8.290 nan 0.000 0.533 61 F N 0.424 120.541 119.950 0.278 0.000 2.529 61 F HA 0.508 5.034 4.527 -0.003 0.000 0.365 61 F C 0.935 176.979 175.800 0.407 0.000 1.102 61 F CA -1.311 56.901 58.000 0.353 0.000 1.271 61 F CB 0.324 39.554 39.000 0.383 0.000 1.120 61 F HN 0.233 nan 8.300 nan 0.000 0.579 62 W N 6.649 128.096 121.300 0.245 0.000 2.223 62 W HA 0.149 4.809 4.660 -0.001 0.000 0.334 62 W C -0.595 175.907 176.519 -0.029 0.000 1.334 62 W CA -1.031 56.323 57.345 0.015 0.000 1.246 62 W CB 0.313 29.720 29.460 -0.089 0.000 1.184 62 W HN 0.185 nan 8.180 nan 0.000 0.563 63 M N 10.182 129.375 119.600 -0.678 0.000 2.135 63 M HA 0.193 4.672 4.480 -0.002 0.000 0.345 63 M C -2.019 173.555 176.300 -1.209 0.000 1.340 63 M CA -1.975 52.824 55.300 -0.835 0.000 1.162 63 M CB -0.055 32.233 32.600 -0.519 0.000 1.570 63 M HN 0.223 nan 8.290 nan 0.000 0.454 64 P HA 0.357 nan 4.420 nan 0.000 0.286 64 P C -0.703 176.321 177.300 -0.460 0.000 1.292 64 P CA -0.341 62.134 63.100 -1.042 0.000 0.842 64 P CB 0.843 32.232 31.700 -0.518 0.000 1.207 65 Y N -3.726 116.366 120.300 -0.346 0.000 4.753 65 Y HA -0.235 4.315 4.550 -0.000 0.000 0.232 65 Y C 0.532 176.282 175.900 -0.250 0.000 1.029 65 Y CA 0.152 58.121 58.100 -0.219 0.000 1.996 65 Y CB -2.446 35.850 38.460 -0.273 0.000 1.602 65 Y HN 0.183 nan 8.280 nan 0.000 0.621 66 L N 0.634 121.758 121.223 -0.165 0.000 2.397 66 L HA 0.252 4.591 4.340 -0.002 0.000 0.271 66 L C 0.826 177.514 176.870 -0.303 0.000 1.148 66 L CA 0.142 54.800 54.840 -0.303 0.000 0.825 66 L CB 0.766 42.539 42.059 -0.476 0.000 1.117 66 L HN 0.032 nan 8.230 nan 0.000 0.456 67 T N 4.378 118.791 114.554 -0.235 0.000 2.753 67 T HA 0.524 4.873 4.350 -0.002 0.000 0.297 67 T C -0.027 174.541 174.700 -0.219 0.000 0.981 67 T CA -0.184 61.810 62.100 -0.177 0.000 0.956 67 T CB 0.230 69.037 68.868 -0.102 0.000 0.936 67 T HN 0.263 nan 8.240 nan 0.000 0.463 68 I N 3.039 123.459 120.570 -0.250 0.000 2.382 68 I HA 0.622 4.791 4.170 -0.002 0.000 0.286 68 I C 0.236 176.323 176.117 -0.050 0.000 1.002 68 I CA -0.974 60.189 61.300 -0.228 0.000 1.135 68 I CB 1.420 39.161 38.000 -0.432 0.000 1.288 68 I HN 0.585 nan 8.210 nan 0.000 0.448 69 A N 6.433 129.282 122.820 0.049 0.000 2.340 69 A HA 0.830 5.149 4.320 -0.002 0.000 0.331 69 A C -1.130 176.642 177.584 0.314 0.000 1.140 69 A CA -0.392 51.711 52.037 0.109 0.000 0.801 69 A CB 1.082 20.111 19.000 0.048 0.000 1.234 69 A HN 0.690 nan 8.150 nan 0.000 0.469 70 Y N -0.813 119.633 120.300 0.243 0.000 2.598 70 Y HA 0.822 5.371 4.550 -0.002 0.000 0.340 70 Y C -0.481 175.566 175.900 0.244 0.000 1.038 70 Y CA -1.226 57.048 58.100 0.289 0.000 1.100 70 Y CB 1.516 40.145 38.460 0.281 0.000 1.281 70 Y HN 0.654 nan 8.280 nan 0.000 0.488 71 E N 2.251 122.707 120.200 0.427 0.000 2.281 71 E HA 0.405 4.754 4.350 -0.002 0.000 0.266 71 E C -2.364 174.436 176.600 0.332 0.000 0.893 71 E CA -0.851 55.742 56.400 0.322 0.000 0.798 71 E CB 1.722 31.619 29.700 0.328 0.000 1.245 71 E HN 0.768 nan 8.360 nan 0.000 0.410 72 L N 4.964 126.408 121.223 0.369 0.000 2.276 72 L HA 0.436 4.775 4.340 -0.002 0.000 0.286 72 L C -0.952 176.153 176.870 0.392 0.000 1.024 72 L CA -0.196 54.856 54.840 0.355 0.000 0.826 72 L CB 0.896 43.133 42.059 0.297 0.000 1.211 72 L HN 0.379 nan 8.230 nan 0.000 0.422 73 K N 3.922 124.515 120.400 0.321 0.000 2.307 73 K HA 0.332 4.651 4.320 -0.002 0.000 0.263 73 K C -0.538 176.074 176.600 0.020 0.000 0.973 73 K CA -0.615 55.784 56.287 0.187 0.000 0.846 73 K CB 0.818 33.379 32.500 0.101 0.000 1.100 73 K HN 0.573 nan 8.250 nan 0.000 0.438 74 N N 3.048 121.610 118.700 -0.229 0.000 2.401 74 N HA -0.023 4.715 4.740 -0.002 0.000 0.255 74 N C 0.674 175.938 175.510 -0.411 0.000 1.110 74 N CA 0.131 52.725 53.050 -0.759 0.000 0.949 74 N CB 1.450 39.456 38.487 -0.803 0.000 1.110 74 N HN 0.789 nan 8.380 nan 0.000 0.490 75 T N 0.521 114.861 114.554 -0.357 0.000 2.915 75 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 75 T C 0.872 175.463 174.700 -0.181 0.000 1.071 75 T CA 0.975 62.956 62.100 -0.199 0.000 1.132 75 T CB 0.138 68.921 68.868 -0.141 0.000 0.878 75 T HN 0.359 nan 8.240 nan 0.000 0.479 76 D N 2.135 122.400 120.400 -0.224 0.000 2.107 76 D HA -0.044 4.595 4.640 -0.002 0.000 0.204 76 D C 2.621 178.824 176.300 -0.162 0.000 0.978 76 D CA 2.218 56.118 54.000 -0.166 0.000 0.852 76 D CB -0.879 39.827 40.800 -0.156 0.000 1.008 76 D HN 0.653 nan 8.370 nan 0.000 0.458 77 T N -2.576 111.853 114.554 -0.208 0.000 3.023 77 T HA 0.206 4.555 4.350 -0.002 0.000 0.266 77 T C 1.745 176.330 174.700 -0.192 0.000 1.093 77 T CA 1.301 63.285 62.100 -0.194 0.000 1.129 77 T CB 0.151 68.880 68.868 -0.233 0.000 0.899 77 T HN 0.307 nan 8.240 nan 0.000 0.491 78 G N 1.324 110.003 108.800 -0.202 0.000 2.176 78 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.253 78 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.253 78 G C 0.334 175.136 174.900 -0.164 0.000 0.979 78 G CA -0.008 45.001 45.100 -0.153 0.000 0.641 78 G HN 1.242 nan 8.290 nan 0.000 0.530 79 A N 0.009 122.656 122.820 -0.288 0.000 2.477 79 A HA 0.666 4.985 4.320 -0.002 0.000 0.246 79 A C 0.298 177.818 177.584 -0.107 0.000 1.078 79 A CA 0.513 52.327 52.037 -0.372 0.000 0.770 79 A CB 0.238 18.627 19.000 -1.018 0.000 1.011 79 A HN 0.902 nan 8.150 nan 0.000 0.494 80 I N 1.857 122.515 120.570 0.147 0.000 2.533 80 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 80 I C -0.188 176.174 176.117 0.407 0.000 1.056 80 I CA -0.647 60.831 61.300 0.298 0.000 1.057 80 I CB 2.393 40.484 38.000 0.151 0.000 1.240 80 I HN 0.882 nan 8.210 nan 0.000 0.423 81 K N 5.416 126.023 120.400 0.346 0.000 2.443 81 K HA 0.838 5.157 4.320 -0.002 0.000 0.251 81 K C -1.195 175.438 176.600 0.056 0.000 0.972 81 K CA -1.119 55.249 56.287 0.135 0.000 0.833 81 K CB 2.562 35.001 32.500 -0.103 0.000 1.317 81 K HN 0.476 nan 8.250 nan 0.000 0.441 82 R N 0.100 120.552 120.500 -0.080 0.000 2.795 82 R HA 0.727 5.066 4.340 -0.002 0.000 0.275 82 R C -0.710 175.302 176.300 -0.479 0.000 0.981 82 R CA -0.957 54.974 56.100 -0.283 0.000 0.917 82 R CB 2.378 32.578 30.300 -0.166 0.000 1.202 82 R HN 0.959 nan 8.270 nan 0.000 0.469 83 G N -0.279 107.973 108.800 -0.913 0.000 2.570 83 G HA2 0.439 4.398 3.960 -0.002 0.000 0.310 83 G HA3 0.439 4.398 3.960 -0.002 0.000 0.310 83 G C -1.388 173.204 174.900 -0.513 0.000 1.266 83 G CA -0.439 44.273 45.100 -0.646 0.000 0.825 83 G HN 0.569 nan 8.290 nan 0.000 0.483 84 T N -1.580 112.905 114.554 -0.115 0.000 2.900 84 T HA 0.705 5.054 4.350 -0.002 0.000 0.295 84 T C -0.696 174.128 174.700 0.206 0.000 1.044 84 T CA -0.682 61.445 62.100 0.046 0.000 0.995 84 T CB 1.759 70.630 68.868 0.006 0.000 1.072 84 T HN 0.519 nan 8.240 nan 0.000 0.473 85 L N 3.025 124.357 121.223 0.182 0.000 2.257 85 L HA 0.482 4.821 4.340 -0.002 0.000 0.290 85 L C 0.215 177.182 176.870 0.161 0.000 1.044 85 L CA -0.895 54.033 54.840 0.147 0.000 0.810 85 L CB 1.135 43.236 42.059 0.070 0.000 1.193 85 L HN 0.463 nan 8.230 nan 0.000 0.425 86 M N 5.158 124.845 119.600 0.146 0.000 2.367 86 M HA 0.414 4.893 4.480 -0.002 0.000 0.339 86 M C -2.313 174.054 176.300 0.112 0.000 1.177 86 M CA -2.323 53.059 55.300 0.137 0.000 1.068 86 M CB 1.381 34.021 32.600 0.067 0.000 1.602 86 M HN 0.191 nan 8.290 nan 0.000 0.457 87 P HA 0.289 nan 4.420 nan 0.000 0.271 87 P C -1.098 176.046 177.300 -0.259 0.000 1.216 87 P CA -0.037 62.956 63.100 -0.178 0.000 0.771 87 P CB 0.518 32.178 31.700 -0.067 0.000 0.864 88 M N 1.509 120.813 119.600 -0.494 0.000 2.833 88 M HA 0.584 5.063 4.480 -0.002 0.000 0.270 88 M C -1.926 173.970 176.300 -0.674 0.000 1.209 88 M CA -1.240 53.775 55.300 -0.475 0.000 0.826 88 M CB 1.958 34.346 32.600 -0.353 0.000 1.657 88 M HN 0.059 nan 8.290 nan 0.000 0.492 89 V N 0.926 120.569 119.914 -0.452 0.000 2.680 89 V HA 1.007 5.126 4.120 -0.002 0.000 0.309 89 V C -0.818 175.156 176.094 -0.200 0.000 1.052 89 V CA 0.095 62.169 62.300 -0.377 0.000 0.908 89 V CB 1.686 33.328 31.823 -0.301 0.000 1.001 89 V HN 1.204 nan 8.190 nan 0.000 0.431 90 A N 3.646 126.409 122.820 -0.095 0.000 2.470 90 A HA 0.635 4.954 4.320 -0.002 0.000 0.271 90 A C 0.672 178.224 177.584 -0.053 0.000 1.269 90 A CA 0.210 52.233 52.037 -0.024 0.000 0.828 90 A CB 1.007 20.060 19.000 0.087 0.000 1.374 90 A HN 0.898 nan 8.150 nan 0.000 0.454 91 D N -0.235 120.136 120.400 -0.047 0.000 2.264 91 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 91 D C 0.245 176.514 176.300 -0.052 0.000 0.966 91 D CA 1.450 55.419 54.000 -0.051 0.000 0.864 91 D CB -0.291 40.481 40.800 -0.047 0.000 0.933 91 D HN 0.499 nan 8.370 nan 0.000 0.499 92 D N -0.182 120.188 120.400 -0.050 0.000 2.460 92 D HA 0.327 4.966 4.640 -0.002 0.000 0.229 92 D C 1.112 177.381 176.300 -0.052 0.000 1.170 92 D CA -0.005 53.964 54.000 -0.051 0.000 0.827 92 D CB -0.183 40.583 40.800 -0.057 0.000 0.973 92 D HN 0.338 nan 8.370 nan 0.000 0.496 93 G N 1.043 109.797 108.800 -0.076 0.000 2.760 93 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.246 93 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.246 93 G C -2.831 171.937 174.900 -0.221 0.000 1.359 93 G CA -0.637 44.379 45.100 -0.139 0.000 0.861 93 G HN 0.272 nan 8.290 nan 0.000 0.541 94 P HA 0.358 nan 4.420 nan 0.000 0.274 94 P C -0.328 176.363 177.300 -1.015 0.000 1.231 94 P CA 0.496 63.006 63.100 -0.983 0.000 0.790 94 P CB 0.966 31.700 31.700 -1.611 0.000 0.951 95 H N -0.713 117.787 119.070 -0.950 0.000 2.902 95 H HA 0.355 4.909 4.556 -0.002 0.000 0.297 95 H C -1.545 173.566 175.328 -0.362 0.000 1.406 95 H CA -0.756 54.997 56.048 -0.492 0.000 1.134 95 H CB 0.069 29.711 29.762 -0.201 0.000 1.833 95 H HN 0.235 nan 8.280 nan 0.000 0.527 96 Y N -0.242 120.159 120.300 0.169 0.000 2.331 96 Y HA 0.616 5.164 4.550 -0.003 0.000 0.338 96 Y C 0.765 176.710 175.900 0.076 0.000 0.992 96 Y CA 0.300 58.436 58.100 0.059 0.000 1.121 96 Y CB 2.086 40.545 38.460 -0.001 0.000 1.184 96 Y HN 0.963 nan 8.280 nan 0.000 0.469 97 G N 0.638 109.532 108.800 0.157 0.000 2.682 97 G HA2 0.824 4.783 3.960 -0.002 0.000 0.290 97 G HA3 0.824 4.783 3.960 -0.002 0.000 0.290 97 G C -1.973 172.887 174.900 -0.066 0.000 1.425 97 G CA -0.711 44.388 45.100 -0.001 0.000 0.807 97 G HN 0.812 nan 8.290 nan 0.000 0.482 98 A N 0.221 122.860 122.820 -0.302 0.000 2.565 98 A HA 0.653 4.972 4.320 -0.002 0.000 0.298 98 A C -1.048 176.457 177.584 -0.131 0.000 1.062 98 A CA -0.832 51.153 52.037 -0.088 0.000 0.723 98 A CB 1.218 20.240 19.000 0.037 0.000 1.282 98 A HN 0.541 nan 8.150 nan 0.000 0.400 99 N N 0.741 119.513 118.700 0.121 0.000 2.492 99 N HA 0.501 5.240 4.740 -0.002 0.000 0.262 99 N C -0.618 174.896 175.510 0.007 0.000 1.202 99 N CA 0.496 53.620 53.050 0.123 0.000 0.926 99 N CB 0.443 39.011 38.487 0.136 0.000 1.078 99 N HN 0.577 nan 8.380 nan 0.000 0.454 100 I N 0.747 121.287 120.570 -0.049 0.000 2.569 100 I HA 0.353 4.521 4.170 -0.002 0.000 0.290 100 I C -0.267 175.780 176.117 -0.116 0.000 1.088 100 I CA -1.152 60.085 61.300 -0.106 0.000 1.047 100 I CB 1.962 39.833 38.000 -0.215 0.000 1.237 100 I HN 0.386 nan 8.210 nan 0.000 0.421 101 A N 6.965 129.717 122.820 -0.114 0.000 2.354 101 A HA 0.558 4.877 4.320 -0.002 0.000 0.281 101 A C 0.445 177.932 177.584 -0.162 0.000 1.174 101 A CA -0.173 51.806 52.037 -0.098 0.000 0.828 101 A CB 0.576 19.538 19.000 -0.062 0.000 1.099 101 A HN 0.751 nan 8.150 nan 0.000 0.516 102 M N 1.345 120.880 119.600 -0.109 0.000 3.093 102 M HA 0.120 4.599 4.480 -0.002 0.000 0.193 102 M C 1.578 177.940 176.300 0.103 0.000 1.571 102 M CA 0.893 56.139 55.300 -0.090 0.000 1.464 102 M CB -1.553 30.858 32.600 -0.314 0.000 0.940 102 M HN 0.809 nan 8.290 nan 0.000 0.561 103 E N 0.948 121.229 120.200 0.134 0.000 2.106 103 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 103 E C 1.629 178.295 176.600 0.110 0.000 0.984 103 E CA 1.082 57.573 56.400 0.152 0.000 0.806 103 E CB -0.107 29.683 29.700 0.150 0.000 0.750 103 E HN 0.350 nan 8.360 nan 0.000 0.458 104 K N 1.036 121.483 120.400 0.078 0.000 2.525 104 K HA -0.018 4.301 4.320 -0.002 0.000 0.192 104 K C 0.125 176.758 176.600 0.054 0.000 1.029 104 K CA 0.131 56.453 56.287 0.058 0.000 1.029 104 K CB 0.091 32.615 32.500 0.040 0.000 0.814 104 K HN 0.113 nan 8.250 nan 0.000 0.503 105 D N 2.689 123.132 120.400 0.071 0.000 2.382 105 D HA -0.053 4.586 4.640 -0.002 0.000 0.259 105 D C 0.971 177.344 176.300 0.123 0.000 1.224 105 D CA 0.256 54.306 54.000 0.082 0.000 0.894 105 D CB 0.910 41.773 40.800 0.104 0.000 1.127 105 D HN 0.211 nan 8.370 nan 0.000 0.487 106 K N 3.418 123.870 120.400 0.086 0.000 2.362 106 K HA -0.112 4.207 4.320 -0.002 0.000 0.200 106 K C 1.151 177.806 176.600 0.091 0.000 1.046 106 K CA 0.677 57.009 56.287 0.076 0.000 0.952 106 K CB 0.215 32.746 32.500 0.052 0.000 0.753 106 K HN 0.250 nan 8.250 nan 0.000 0.466 107 K N 0.847 121.325 120.400 0.131 0.000 2.155 107 K HA 0.024 4.343 4.320 -0.002 0.000 0.203 107 K C 0.825 177.494 176.600 0.116 0.000 1.052 107 K CA 0.693 57.061 56.287 0.134 0.000 0.948 107 K CB -0.186 32.432 32.500 0.196 0.000 0.728 107 K HN 0.445 nan 8.250 nan 0.000 0.448 108 G N -0.803 108.099 108.800 0.168 0.000 2.661 108 G HA2 0.070 4.029 3.960 -0.002 0.000 0.685 108 G HA3 0.070 4.029 3.960 -0.002 0.000 0.685 108 G C 0.386 175.256 174.900 -0.050 0.000 1.298 108 G CA -0.263 44.889 45.100 0.088 0.000 0.855 108 G HN 0.501 nan 8.290 nan 0.000 0.560 109 G N -1.830 106.910 108.800 -0.099 0.000 2.148 109 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.254 109 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.254 109 G C 0.471 175.137 174.900 -0.391 0.000 0.981 109 G CA 1.141 46.079 45.100 -0.270 0.000 0.670 109 G HN 1.624 nan 8.290 nan 0.000 0.528 110 F N 1.502 121.505 119.950 0.088 0.000 2.855 110 F HA 0.510 5.036 4.527 -0.002 0.000 0.317 110 F C 1.599 177.512 175.800 0.187 0.000 1.169 110 F CA -0.395 57.700 58.000 0.158 0.000 1.299 110 F CB 0.498 39.551 39.000 0.089 0.000 0.962 110 F HN 0.311 nan 8.300 nan 0.000 0.506 111 G N -0.084 108.900 108.800 0.306 0.000 2.509 111 G HA2 0.387 4.345 3.960 -0.002 0.000 0.269 111 G HA3 0.387 4.345 3.960 -0.002 0.000 0.269 111 G C -0.291 174.878 174.900 0.448 0.000 1.416 111 G CA -0.561 44.732 45.100 0.321 0.000 1.052 111 G HN -0.125 nan 8.290 nan 0.000 0.542 112 V N 0.556 120.667 119.914 0.328 0.000 2.644 112 V HA 0.459 4.577 4.120 -0.002 0.000 0.305 112 V C 1.117 177.349 176.094 0.231 0.000 1.053 112 V CA 1.494 63.944 62.300 0.250 0.000 1.186 112 V CB -0.064 31.790 31.823 0.052 0.000 0.895 112 V HN 1.396 nan 8.190 nan 0.000 0.490 113 G N 4.586 113.554 108.800 0.280 0.000 2.317 113 G HA2 0.141 4.100 3.960 -0.002 0.000 0.293 113 G HA3 0.141 4.100 3.960 -0.002 0.000 0.293 113 G C -1.403 173.558 174.900 0.103 0.000 1.287 113 G CA -0.911 44.257 45.100 0.114 0.000 0.850 113 G HN 0.496 nan 8.290 nan 0.000 0.515 114 N N -0.128 118.512 118.700 -0.099 0.000 2.479 114 N HA 0.622 5.361 4.740 -0.002 0.000 0.285 114 N C -1.401 173.906 175.510 -0.338 0.000 1.075 114 N CA 0.238 53.209 53.050 -0.130 0.000 0.967 114 N CB 1.387 39.808 38.487 -0.109 0.000 1.137 114 N HN 0.401 nan 8.380 nan 0.000 0.472 115 Y N -0.026 120.054 120.300 -0.367 0.000 2.576 115 Y HA 0.318 4.866 4.550 -0.002 0.000 0.346 115 Y C -0.044 175.764 175.900 -0.153 0.000 1.018 115 Y CA -0.790 57.098 58.100 -0.353 0.000 1.050 115 Y CB 1.910 39.924 38.460 -0.742 0.000 1.280 115 Y HN 0.332 nan 8.280 nan 0.000 0.474 116 E N 2.080 122.374 120.200 0.157 0.000 2.199 116 E HA 0.444 4.793 4.350 -0.002 0.000 0.265 116 E C -1.791 174.959 176.600 0.251 0.000 0.882 116 E CA -0.930 55.582 56.400 0.186 0.000 0.759 116 E CB 2.466 32.223 29.700 0.095 0.000 1.148 116 E HN 0.319 nan 8.360 nan 0.000 0.412 117 L N 2.550 123.926 121.223 0.255 0.000 2.313 117 L HA 0.492 4.831 4.340 -0.002 0.000 0.283 117 L C -1.008 175.855 176.870 -0.013 0.000 1.013 117 L CA 0.030 54.939 54.840 0.115 0.000 0.816 117 L CB 1.827 43.870 42.059 -0.027 0.000 1.236 117 L HN 0.387 nan 8.230 nan 0.000 0.419 118 T N 5.231 119.737 114.554 -0.080 0.000 2.812 118 T HA 0.564 4.913 4.350 -0.002 0.000 0.282 118 T C -0.710 173.836 174.700 -0.256 0.000 0.990 118 T CA -0.131 61.834 62.100 -0.225 0.000 0.960 118 T CB 0.592 69.309 68.868 -0.251 0.000 0.948 118 T HN 0.202 nan 8.240 nan 0.000 0.438 119 F N 2.000 121.847 119.950 -0.171 0.000 2.397 119 F HA 0.539 5.065 4.527 -0.002 0.000 0.331 119 F C -0.253 175.237 175.800 -0.516 0.000 1.090 119 F CA -1.699 56.185 58.000 -0.192 0.000 1.065 119 F CB 0.779 39.742 39.000 -0.062 0.000 1.184 119 F HN 0.494 nan 8.300 nan 0.000 0.499 120 Y N 3.188 123.537 120.300 0.082 0.000 2.376 120 Y HA 0.536 5.085 4.550 -0.002 0.000 0.326 120 Y C -0.282 175.480 175.900 -0.230 0.000 0.970 120 Y CA -0.645 57.394 58.100 -0.102 0.000 1.248 120 Y CB 0.981 39.412 38.460 -0.049 0.000 1.117 120 Y HN 0.293 nan 8.280 nan 0.000 0.476 121 I N 2.605 122.954 120.570 -0.369 0.000 2.404 121 I HA 0.506 4.675 4.170 -0.002 0.000 0.293 121 I C -0.254 175.756 176.117 -0.179 0.000 0.992 121 I CA -0.500 60.547 61.300 -0.422 0.000 1.149 121 I CB 1.829 39.371 38.000 -0.762 0.000 1.315 121 I HN 0.432 nan 8.210 nan 0.000 0.446 122 S N 3.943 119.623 115.700 -0.034 0.000 2.566 122 S HA 0.390 4.859 4.470 -0.002 0.000 0.298 122 S C -0.431 174.146 174.600 -0.038 0.000 1.083 122 S CA -0.873 57.352 58.200 0.042 0.000 0.978 122 S CB 1.742 64.916 63.200 -0.042 0.000 1.073 122 S HN 0.776 nan 8.310 nan 0.000 0.491 123 N N 1.330 119.841 118.700 -0.315 0.000 2.326 123 N HA 0.209 4.947 4.740 -0.002 0.000 0.239 123 N C -2.377 172.706 175.510 -0.711 0.000 1.301 123 N CA -1.149 51.389 53.050 -0.853 0.000 0.909 123 N CB -0.432 37.283 38.487 -1.287 0.000 1.156 123 N HN 0.117 nan 8.380 nan 0.000 0.462 124 P HA -0.074 nan 4.420 nan 0.000 0.222 124 P C 0.513 177.589 177.300 -0.373 0.000 1.147 124 P CA 1.157 63.862 63.100 -0.659 0.000 0.790 124 P CB 0.096 31.244 31.700 -0.919 0.000 0.780 125 E N -0.134 119.783 120.200 -0.472 0.000 2.204 125 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 125 E C 1.893 178.427 176.600 -0.110 0.000 0.990 125 E CA 0.793 57.087 56.400 -0.176 0.000 0.821 125 E CB -0.266 29.365 29.700 -0.114 0.000 0.750 125 E HN 0.268 nan 8.360 nan 0.000 0.477 126 K N 0.808 121.119 120.400 -0.147 0.000 2.211 126 K HA -0.170 4.149 4.320 -0.002 0.000 0.204 126 K C 1.407 177.984 176.600 -0.038 0.000 1.047 126 K CA 1.153 57.390 56.287 -0.084 0.000 0.935 126 K CB 0.171 32.613 32.500 -0.096 0.000 0.728 126 K HN 0.077 nan 8.250 nan 0.000 0.452 127 Q N -1.114 118.672 119.800 -0.022 0.000 2.188 127 Q HA 0.141 4.479 4.340 -0.002 0.000 0.212 127 Q C 0.117 176.151 176.000 0.055 0.000 0.846 127 Q CA 0.304 56.138 55.803 0.050 0.000 0.989 127 Q CB 1.311 30.130 28.738 0.135 0.000 1.114 127 Q HN 0.514 nan 8.270 nan 0.000 0.488 128 G N 1.413 110.221 108.800 0.013 0.000 2.137 128 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.237 128 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.237 128 G C -0.370 174.509 174.900 -0.036 0.000 1.002 128 G CA -0.280 44.818 45.100 -0.003 0.000 0.702 128 G HN 0.431 nan 8.290 nan 0.000 0.515 129 F N 2.327 122.150 119.950 -0.212 0.000 2.421 129 F HA 0.591 5.117 4.527 -0.002 0.000 0.358 129 F C 1.000 176.768 175.800 -0.053 0.000 1.115 129 F CA 0.224 58.068 58.000 -0.260 0.000 1.160 129 F CB 0.609 39.377 39.000 -0.386 0.000 1.123 129 F HN 0.217 nan 8.300 nan 0.000 0.508 130 G N 5.607 114.189 108.800 -0.364 0.000 2.547 130 G HA2 0.587 4.546 3.960 -0.002 0.000 0.291 130 G HA3 0.587 4.546 3.960 -0.002 0.000 0.291 130 G C -1.285 173.586 174.900 -0.049 0.000 1.211 130 G CA -0.927 44.097 45.100 -0.127 0.000 0.950 130 G HN 0.861 nan 8.290 nan 0.000 0.504 131 R N -1.067 119.487 120.500 0.091 0.000 2.668 131 R HA 0.328 4.666 4.340 -0.002 0.000 0.272 131 R C -1.196 175.189 176.300 0.142 0.000 1.019 131 R CA -0.875 55.296 56.100 0.118 0.000 0.894 131 R CB 1.033 31.413 30.300 0.133 0.000 1.228 131 R HN 0.668 nan 8.270 nan 0.000 0.460 132 H N 1.226 120.256 119.070 -0.068 0.000 2.732 132 H HA 0.146 4.702 4.556 -0.001 0.000 0.351 132 H C 0.806 176.098 175.328 -0.060 0.000 1.090 132 H CA -0.006 56.004 56.048 -0.064 0.000 1.431 132 H CB 2.018 31.738 29.762 -0.069 0.000 1.447 132 H HN 0.521 nan 8.280 nan 0.000 0.582 133 V N -0.601 119.334 119.914 0.036 0.000 3.252 133 V HA 0.042 4.161 4.120 -0.002 0.000 0.320 133 V C 0.404 176.493 176.094 -0.008 0.000 1.459 133 V CA -0.534 61.768 62.300 0.003 0.000 1.095 133 V CB 0.250 32.068 31.823 -0.009 0.000 0.997 133 V HN 0.680 nan 8.190 nan 0.000 0.469 134 D N 0.423 120.817 120.400 -0.009 0.000 2.371 134 D HA 0.019 4.658 4.640 -0.002 0.000 0.242 134 D C 0.988 177.285 176.300 -0.005 0.000 1.218 134 D CA 0.155 54.144 54.000 -0.019 0.000 0.945 134 D CB 1.822 42.600 40.800 -0.036 0.000 1.137 134 D HN 0.320 nan 8.370 nan 0.000 0.464 135 E N -0.270 119.924 120.200 -0.010 0.000 2.072 135 E HA -0.227 4.122 4.350 -0.002 0.000 0.191 135 E C 1.722 178.319 176.600 -0.005 0.000 0.985 135 E CA 1.163 57.557 56.400 -0.008 0.000 0.801 135 E CB 0.130 29.824 29.700 -0.010 0.000 0.750 135 E HN 0.638 nan 8.360 nan 0.000 0.452 136 E N -0.810 119.390 120.200 -0.000 0.000 2.016 136 E HA -0.116 4.232 4.350 -0.002 0.000 0.190 136 E C 1.596 178.200 176.600 0.006 0.000 0.985 136 E CA 1.755 58.156 56.400 0.002 0.000 0.802 136 E CB 0.102 29.805 29.700 0.004 0.000 0.762 136 E HN 0.338 nan 8.360 nan 0.000 0.448 137 T N -2.258 112.315 114.554 0.032 0.000 3.092 137 T HA 0.328 4.676 4.350 -0.002 0.000 0.258 137 T C 0.637 175.359 174.700 0.036 0.000 1.031 137 T CA -0.048 62.075 62.100 0.038 0.000 0.925 137 T CB 0.676 69.607 68.868 0.106 0.000 1.036 137 T HN 0.159 nan 8.240 nan 0.000 0.544 138 G N 1.586 110.407 108.800 0.036 0.000 2.527 138 G HA2 0.512 4.471 3.960 -0.002 0.000 0.248 138 G HA3 0.512 4.471 3.960 -0.002 0.000 0.248 138 G C -0.070 174.812 174.900 -0.029 0.000 1.231 138 G CA -0.091 45.025 45.100 0.028 0.000 0.838 138 G HN 0.744 nan 8.290 nan 0.000 0.570 139 V N -0.248 119.633 119.914 -0.055 0.000 3.166 139 V HA 0.985 5.104 4.120 -0.002 0.000 0.317 139 V C 0.816 176.837 176.094 -0.123 0.000 1.136 139 V CA -0.281 61.955 62.300 -0.108 0.000 1.035 139 V CB 1.302 33.023 31.823 -0.169 0.000 1.110 139 V HN 1.036 nan 8.190 nan 0.000 0.450 140 G N 0.172 108.884 108.800 -0.147 0.000 2.588 140 G HA2 0.382 4.341 3.960 -0.002 0.000 0.281 140 G HA3 0.382 4.341 3.960 -0.002 0.000 0.281 140 G C -0.293 174.488 174.900 -0.198 0.000 1.236 140 G CA -0.935 44.087 45.100 -0.130 0.000 0.969 140 G HN 0.922 nan 8.290 nan 0.000 0.504 141 K N -0.789 119.542 120.400 -0.115 0.000 2.414 141 K HA 0.041 4.360 4.320 -0.002 0.000 0.272 141 K C -0.335 176.201 176.600 -0.108 0.000 0.993 141 K CA 0.118 56.357 56.287 -0.081 0.000 0.964 141 K CB 0.731 33.238 32.500 0.013 0.000 0.925 141 K HN 0.488 nan 8.250 nan 0.000 0.487 142 W N 2.541 123.833 121.300 -0.013 0.000 2.093 142 W HA 0.105 4.762 4.660 -0.004 0.000 0.352 142 W C 0.509 176.983 176.519 -0.076 0.000 1.294 142 W CA -0.774 56.504 57.345 -0.113 0.000 1.290 142 W CB 0.219 29.518 29.460 -0.268 0.000 1.149 142 W HN 0.398 nan 8.180 nan 0.000 0.606 143 F N 0.148 120.347 119.950 0.415 0.000 2.410 143 F HA 0.325 4.852 4.527 0.001 0.000 0.334 143 F C 0.556 176.498 175.800 0.236 0.000 1.134 143 F CA -1.247 56.900 58.000 0.245 0.000 1.227 143 F CB 0.125 39.241 39.000 0.193 0.000 1.194 143 F HN 0.195 nan 8.300 nan 0.000 0.571 144 E N 1.759 122.186 120.200 0.379 0.000 2.392 144 E HA 0.208 4.556 4.350 -0.002 0.000 0.259 144 E C -2.311 174.565 176.600 0.460 0.000 1.108 144 E CA -1.754 54.822 56.400 0.294 0.000 0.916 144 E CB 0.140 29.967 29.700 0.210 0.000 0.989 144 E HN 0.383 nan 8.360 nan 0.000 0.432 145 P HA -0.059 nan 4.420 nan 0.000 0.261 145 P C -0.681 176.830 177.300 0.352 0.000 1.173 145 P CA 0.744 64.017 63.100 0.289 0.000 0.760 145 P CB 0.036 31.821 31.700 0.142 0.000 0.783 146 F N 1.036 121.090 119.950 0.172 0.000 2.790 146 F HA 0.836 5.361 4.527 -0.003 0.000 0.337 146 F C -0.830 175.025 175.800 0.091 0.000 1.163 146 F CA -1.387 56.677 58.000 0.106 0.000 0.997 146 F CB 1.614 40.636 39.000 0.037 0.000 1.437 146 F HN 0.234 nan 8.300 nan 0.000 0.512 147 K N 0.615 121.114 120.400 0.165 0.000 2.508 147 K HA 0.778 5.096 4.320 -0.002 0.000 0.260 147 K C -1.962 174.689 176.600 0.084 0.000 0.949 147 K CA -1.010 55.230 56.287 -0.078 0.000 0.834 147 K CB 2.591 34.972 32.500 -0.198 0.000 1.365 147 K HN 1.026 nan 8.250 nan 0.000 0.437 148 V N -1.255 118.638 119.914 -0.034 0.000 2.588 148 V HA 0.521 4.640 4.120 -0.002 0.000 0.304 148 V C -1.417 174.495 176.094 -0.303 0.000 1.042 148 V CA -0.800 61.437 62.300 -0.103 0.000 0.877 148 V CB 1.595 33.404 31.823 -0.023 0.000 0.996 148 V HN 0.785 nan 8.190 nan 0.000 0.425 149 D N 3.134 123.319 120.400 -0.358 0.000 2.163 149 D HA 0.652 5.291 4.640 -0.002 0.000 0.248 149 D C -0.940 175.071 176.300 -0.481 0.000 1.035 149 D CA 0.275 54.098 54.000 -0.295 0.000 0.872 149 D CB 1.671 42.383 40.800 -0.145 0.000 1.183 149 D HN 0.661 nan 8.370 nan 0.000 0.445 150 Y N 0.041 120.290 120.300 -0.084 0.000 2.570 150 Y HA 0.475 5.024 4.550 -0.002 0.000 0.345 150 Y C 0.348 176.298 175.900 0.084 0.000 1.014 150 Y CA -0.937 57.153 58.100 -0.016 0.000 1.063 150 Y CB 2.058 40.471 38.460 -0.078 0.000 1.272 150 Y HN -0.095 nan 8.280 nan 0.000 0.477 151 K N 2.297 122.881 120.400 0.306 0.000 2.471 151 K HA 0.583 4.902 4.320 -0.002 0.000 0.252 151 K C -1.699 175.130 176.600 0.382 0.000 0.938 151 K CA -0.605 55.847 56.287 0.275 0.000 0.796 151 K CB 2.047 34.632 32.500 0.143 0.000 1.161 151 K HN 0.543 nan 8.250 nan 0.000 0.425 152 F N -0.362 119.678 119.950 0.151 0.000 2.715 152 F HA 0.568 5.093 4.527 -0.002 0.000 0.318 152 F C -1.572 174.351 175.800 0.204 0.000 1.141 152 F CA -1.290 56.805 58.000 0.158 0.000 0.950 152 F CB 1.335 40.426 39.000 0.153 0.000 1.374 152 F HN 0.188 nan 8.300 nan 0.000 0.477 153 K N 1.929 122.418 120.400 0.149 0.000 2.425 153 K HA 0.316 4.635 4.320 -0.002 0.000 0.259 153 K C -1.963 174.764 176.600 0.212 0.000 0.978 153 K CA -0.750 55.576 56.287 0.065 0.000 0.883 153 K CB 0.859 33.419 32.500 0.100 0.000 1.110 153 K HN 0.763 nan 8.250 nan 0.000 0.436 154 Y N 4.207 124.481 120.300 -0.042 0.000 2.531 154 Y HA 0.028 4.577 4.550 -0.002 0.000 0.347 154 Y C 0.955 176.921 175.900 0.110 0.000 1.024 154 Y CA 0.326 58.457 58.100 0.051 0.000 1.306 154 Y CB 0.758 39.076 38.460 -0.237 0.000 1.149 154 Y HN 0.706 nan 8.280 nan 0.000 0.527 155 T N 1.712 116.121 114.554 -0.242 0.000 3.107 155 T HA 0.538 4.887 4.350 -0.002 0.000 0.249 155 T C 0.705 175.153 174.700 -0.420 0.000 1.096 155 T CA 0.263 62.227 62.100 -0.227 0.000 1.012 155 T CB -0.461 68.376 68.868 -0.052 0.000 0.977 155 T HN 1.178 nan 8.240 nan 0.000 0.527 156 G N 0.459 108.657 108.800 -1.004 0.000 2.392 156 G HA2 0.190 4.148 3.960 -0.002 0.000 0.677 156 G HA3 0.190 4.148 3.960 -0.002 0.000 0.677 156 G C -0.521 174.190 174.900 -0.315 0.000 1.334 156 G CA -0.541 44.142 45.100 -0.695 0.000 0.961 156 G HN 0.413 nan 8.290 nan 0.000 0.616 157 T N 1.148 115.709 114.554 0.011 0.000 2.888 157 T HA 0.512 4.861 4.350 -0.002 0.000 0.301 157 T C -0.332 174.430 174.700 0.103 0.000 1.001 157 T CA -0.025 62.170 62.100 0.159 0.000 1.147 157 T CB 0.845 69.804 68.868 0.151 0.000 0.931 157 T HN 0.504 nan 8.240 nan 0.000 0.541 158 P HA 0.181 nan 4.420 nan 0.000 0.262 158 P C 0.198 177.530 177.300 0.053 0.000 1.304 158 P CA -0.158 62.991 63.100 0.082 0.000 0.859 158 P CB 0.070 31.824 31.700 0.090 0.000 1.310 159 K N 0.000 120.436 120.400 0.060 0.000 2.780 159 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 159 K CA 0.000 56.310 56.287 0.038 0.000 0.838 159 K CB 0.000 32.525 32.500 0.041 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543