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 3ido_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKLLFVCLG NICRSPAAEA VMKKVIQNHH LTEKYICDSA GTCSYHEGQQ DATA SEQUENCE ADSRMRKVGK SRGYQVDSIS RPVVSSDFKN FDYIFAMDND NYYELLDRCP DATA SEQUENCE EQYKQKIFKM VDFCTTIKTT EVPDPYYGGE KGFHRVIDIL EDACENLIIK DATA SEQUENCE LEEGKLIN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.541 174.600 -0.098 0.000 1.055 0 S CA 0.000 58.131 58.200 -0.116 0.000 1.107 0 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 1 M N 2.702 122.240 119.600 -0.104 0.000 2.393 1 M HA 0.473 4.953 4.480 -0.000 0.000 0.299 1 M C -1.305 175.091 176.300 0.159 0.000 1.103 1 M CA -0.637 54.687 55.300 0.041 0.000 0.910 1 M CB 2.336 35.022 32.600 0.143 0.000 1.659 1 M HN 0.454 nan 8.290 nan 0.000 0.445 2 K N 3.888 124.376 120.400 0.147 0.000 2.265 2 K HA 0.670 4.990 4.320 -0.000 0.000 0.267 2 K C -1.376 175.486 176.600 0.437 0.000 0.994 2 K CA -0.350 56.064 56.287 0.211 0.000 0.860 2 K CB 1.402 33.843 32.500 -0.099 0.000 1.099 2 K HN 0.560 nan 8.250 nan 0.000 0.448 3 L N 4.458 125.954 121.223 0.455 0.000 2.333 3 L HA 0.492 4.832 4.340 -0.000 0.000 0.280 3 L C -0.979 175.905 176.870 0.024 0.000 1.004 3 L CA -1.147 53.861 54.840 0.281 0.000 0.820 3 L CB 1.037 43.215 42.059 0.198 0.000 1.247 3 L HN 0.353 nan 8.230 nan 0.000 0.416 4 L N 3.502 124.493 121.223 -0.387 0.000 2.313 4 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 4 L C -1.130 175.439 176.870 -0.502 0.000 1.013 4 L CA 0.117 54.528 54.840 -0.715 0.000 0.816 4 L CB 1.200 42.417 42.059 -1.403 0.000 1.236 4 L HN 0.221 nan 8.230 nan 0.000 0.419 5 F N 4.653 124.558 119.950 -0.076 0.000 2.436 5 F HA 0.649 5.176 4.527 -0.000 0.000 0.340 5 F C -0.135 175.637 175.800 -0.047 0.000 1.113 5 F CA -0.691 57.320 58.000 0.017 0.000 1.022 5 F CB 1.867 40.870 39.000 0.005 0.000 1.128 5 F HN 0.086 nan 8.300 nan 0.000 0.466 6 V N 3.297 123.293 119.914 0.137 0.000 2.483 6 V HA 0.474 4.594 4.120 -0.000 0.000 0.297 6 V C -0.135 176.004 176.094 0.075 0.000 1.027 6 V CA -0.874 61.455 62.300 0.047 0.000 0.855 6 V CB 1.259 33.068 31.823 -0.024 0.000 0.995 6 V HN 1.083 nan 8.190 nan 0.000 0.424 7 C N 4.019 123.349 119.300 0.050 0.000 3.188 7 C HA 0.730 5.190 4.460 -0.000 0.000 0.379 7 C C 1.324 176.337 174.990 0.038 0.000 2.263 7 C CA -0.460 58.584 59.018 0.045 0.000 1.616 7 C CB 0.866 28.621 27.740 0.026 0.000 2.632 7 C HN 0.702 nan 8.230 nan 0.000 0.488 8 L N 1.633 122.876 121.223 0.033 0.000 2.034 8 L HA 0.343 4.683 4.340 -0.000 0.000 0.203 8 L C 2.100 179.002 176.870 0.054 0.000 1.074 8 L CA 2.806 57.672 54.840 0.044 0.000 0.748 8 L CB -1.223 40.860 42.059 0.039 0.000 0.905 8 L HN 0.956 nan 8.230 nan 0.000 0.439 9 G N -1.825 106.994 108.800 0.031 0.000 3.044 9 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.223 9 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.223 9 G C 0.537 175.449 174.900 0.020 0.000 1.123 9 G CA 0.288 45.428 45.100 0.066 0.000 0.765 9 G HN 0.607 nan 8.290 nan 0.000 0.546 10 N N 0.144 118.843 118.700 -0.001 0.000 2.716 10 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 10 N C 1.053 176.547 175.510 -0.026 0.000 1.033 10 N CA 0.866 53.914 53.050 -0.003 0.000 0.727 10 N CB -0.698 37.798 38.487 0.015 0.000 0.950 10 N HN 0.647 nan 8.380 nan 0.000 0.541 11 I N -5.298 115.229 120.570 -0.072 0.000 4.624 11 I HA 0.221 4.391 4.170 -0.000 0.000 0.327 11 I C 1.406 177.510 176.117 -0.021 0.000 1.295 11 I CA -0.334 60.921 61.300 -0.075 0.000 1.267 11 I CB 0.219 38.113 38.000 -0.177 0.000 1.249 11 I HN 0.112 nan 8.210 nan 0.000 0.440 12 C N 1.189 120.478 119.300 -0.018 0.000 2.877 12 C HA 0.322 4.782 4.460 -0.000 0.000 0.273 12 C C 2.725 177.709 174.990 -0.010 0.000 1.717 12 C CA 0.241 59.279 59.018 0.033 0.000 1.786 12 C CB -0.468 27.289 27.740 0.029 0.000 1.687 12 C HN 0.355 nan 8.230 nan 0.000 0.748 13 R N 2.221 122.698 120.500 -0.038 0.000 2.055 13 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 13 R C 2.416 178.682 176.300 -0.057 0.000 1.143 13 R CA 1.929 57.997 56.100 -0.053 0.000 0.945 13 R CB -0.588 29.686 30.300 -0.043 0.000 0.841 13 R HN 0.668 nan 8.270 nan 0.000 0.429 14 S N 0.630 116.318 115.700 -0.021 0.000 2.402 14 S HA 0.015 4.485 4.470 -0.000 0.000 0.229 14 S C -1.074 173.498 174.600 -0.047 0.000 1.021 14 S CA 0.545 58.745 58.200 0.001 0.000 0.974 14 S CB -0.948 62.294 63.200 0.069 0.000 0.800 14 S HN 0.087 nan 8.310 nan 0.000 0.484 15 P HA 0.115 nan 4.420 nan 0.000 0.217 15 P C 1.705 178.942 177.300 -0.105 0.000 1.150 15 P CA 1.627 64.697 63.100 -0.050 0.000 0.832 15 P CB -0.263 31.423 31.700 -0.023 0.000 0.787 16 A N 0.133 122.880 122.820 -0.123 0.000 1.898 16 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 16 A C 2.319 179.708 177.584 -0.324 0.000 1.181 16 A CA 1.892 53.817 52.037 -0.188 0.000 0.620 16 A CB -1.609 17.301 19.000 -0.151 0.000 0.819 16 A HN 0.163 nan 8.150 nan 0.000 0.442 17 A N -0.044 122.564 122.820 -0.352 0.000 1.869 17 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 17 A C 2.053 179.127 177.584 -0.849 0.000 1.203 17 A CA 2.127 53.786 52.037 -0.630 0.000 0.638 17 A CB -0.806 17.825 19.000 -0.615 0.000 0.831 17 A HN 0.678 nan 8.150 nan 0.000 0.450 18 E N -0.412 119.445 120.200 -0.573 0.000 2.097 18 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 18 E C 2.106 178.559 176.600 -0.245 0.000 1.000 18 E CA 1.291 57.487 56.400 -0.339 0.000 0.804 18 E CB -0.261 29.404 29.700 -0.060 0.000 0.740 18 E HN 0.568 nan 8.360 nan 0.000 0.454 19 A N 0.263 122.952 122.820 -0.219 0.000 1.897 19 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 19 A C 2.382 179.867 177.584 -0.164 0.000 1.181 19 A CA 1.106 53.071 52.037 -0.119 0.000 0.620 19 A CB -0.461 18.503 19.000 -0.060 0.000 0.821 19 A HN 0.210 nan 8.150 nan 0.000 0.443 20 V N -0.502 119.156 119.914 -0.426 0.000 2.295 20 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 20 V C 2.572 178.495 176.094 -0.284 0.000 1.049 20 V CA 2.391 64.358 62.300 -0.555 0.000 1.024 20 V CB -0.666 30.714 31.823 -0.739 0.000 0.648 20 V HN 0.619 nan 8.190 nan 0.000 0.447 21 M N 0.121 119.502 119.600 -0.366 0.000 2.067 21 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 21 M C 2.103 178.343 176.300 -0.100 0.000 1.069 21 M CA 1.901 57.045 55.300 -0.261 0.000 1.117 21 M CB -0.630 31.775 32.600 -0.326 0.000 1.334 21 M HN 0.111 nan 8.290 nan 0.000 0.407 22 K N -0.651 119.714 120.400 -0.057 0.000 2.127 22 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 22 K C 2.058 178.679 176.600 0.034 0.000 1.047 22 K CA 1.664 57.963 56.287 0.019 0.000 0.927 22 K CB -0.209 32.310 32.500 0.032 0.000 0.716 22 K HN 0.115 nan 8.250 nan 0.000 0.450 23 K N 0.790 121.221 120.400 0.051 0.000 2.076 23 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 23 K C 1.757 178.399 176.600 0.071 0.000 1.051 23 K CA 0.894 57.237 56.287 0.093 0.000 0.949 23 K CB -0.242 32.402 32.500 0.241 0.000 0.726 23 K HN -0.106 nan 8.250 nan 0.000 0.443 24 V N 1.211 121.158 119.914 0.055 0.000 2.332 24 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 24 V C 2.245 178.389 176.094 0.083 0.000 1.055 24 V CA 1.929 64.266 62.300 0.062 0.000 1.038 24 V CB -0.365 31.434 31.823 -0.038 0.000 0.651 24 V HN 0.276 nan 8.190 nan 0.000 0.450 25 I N 0.454 121.027 120.570 0.005 0.000 2.127 25 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 25 I C 2.767 178.929 176.117 0.075 0.000 1.075 25 I CA 2.297 63.615 61.300 0.030 0.000 1.334 25 I CB -0.483 37.548 38.000 0.050 0.000 1.040 25 I HN 0.501 nan 8.210 nan 0.000 0.405 26 Q N 0.632 120.458 119.800 0.043 0.000 2.119 26 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 26 Q C 1.763 177.683 176.000 -0.133 0.000 0.972 26 Q CA 1.647 57.450 55.803 -0.000 0.000 0.847 26 Q CB -0.432 28.314 28.738 0.014 0.000 0.903 26 Q HN 0.337 nan 8.270 nan 0.000 0.433 27 N N 0.387 119.026 118.700 -0.102 0.000 2.258 27 N HA -0.166 4.574 4.740 -0.000 0.000 0.187 27 N C 0.556 175.831 175.510 -0.392 0.000 1.012 27 N CA 1.453 54.372 53.050 -0.218 0.000 0.870 27 N CB -0.182 38.252 38.487 -0.088 0.000 0.977 27 N HN 0.529 nan 8.380 nan 0.000 0.434 28 H N -0.619 118.315 119.070 -0.227 0.000 2.529 28 H HA 0.204 4.760 4.556 -0.000 0.000 0.277 28 H C -0.270 175.045 175.328 -0.021 0.000 1.004 28 H CA -0.059 55.922 56.048 -0.111 0.000 1.167 28 H CB -0.085 29.661 29.762 -0.026 0.000 1.445 28 H HN 0.221 nan 8.280 nan 0.000 0.554 29 H N -0.488 118.656 119.070 0.123 0.000 2.791 29 H HA -0.166 4.390 4.556 -0.000 0.000 0.302 29 H C 0.298 175.693 175.328 0.113 0.000 1.198 29 H CA 0.806 56.909 56.048 0.091 0.000 1.145 29 H CB -1.643 28.153 29.762 0.056 0.000 1.385 29 H HN 0.452 nan 8.280 nan 0.000 0.409 30 L N -0.417 120.929 121.223 0.205 0.000 2.857 30 L HA 0.067 4.407 4.340 -0.000 0.000 0.249 30 L C 1.839 178.827 176.870 0.197 0.000 1.172 30 L CA 0.190 55.161 54.840 0.219 0.000 0.980 30 L CB 0.447 42.692 42.059 0.309 0.000 1.299 30 L HN 0.087 nan 8.230 nan 0.000 0.535 31 T N 0.220 114.864 114.554 0.150 0.000 2.685 31 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 31 T C 2.191 176.948 174.700 0.095 0.000 1.034 31 T CA 2.193 64.367 62.100 0.124 0.000 1.149 31 T CB -0.076 68.849 68.868 0.095 0.000 0.860 31 T HN 0.649 nan 8.240 nan 0.000 0.449 32 E N 1.357 121.597 120.200 0.067 0.000 2.150 32 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 32 E C 1.881 178.469 176.600 -0.020 0.000 0.985 32 E CA 1.591 58.007 56.400 0.026 0.000 0.814 32 E CB -0.509 29.202 29.700 0.019 0.000 0.752 32 E HN 0.633 nan 8.360 nan 0.000 0.466 33 K N -1.717 118.650 120.400 -0.054 0.000 2.116 33 K HA 0.035 4.354 4.320 -0.000 0.000 0.203 33 K C -0.418 175.925 176.600 -0.427 0.000 1.052 33 K CA 0.534 56.660 56.287 -0.269 0.000 0.952 33 K CB 0.066 32.344 32.500 -0.369 0.000 0.729 33 K HN 0.451 nan 8.250 nan 0.000 0.446 34 Y N 0.208 120.542 120.300 0.056 0.000 2.341 34 Y HA 0.386 4.936 4.550 -0.000 0.000 0.338 34 Y C -0.464 175.485 175.900 0.081 0.000 0.965 34 Y CA -0.938 57.205 58.100 0.072 0.000 1.108 34 Y CB 1.309 39.810 38.460 0.067 0.000 1.180 34 Y HN -0.146 nan 8.280 nan 0.000 0.458 35 I N 3.511 124.222 120.570 0.234 0.000 2.362 35 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 35 I C -0.771 175.504 176.117 0.264 0.000 0.994 35 I CA -0.282 61.132 61.300 0.191 0.000 1.158 35 I CB 0.845 38.912 38.000 0.111 0.000 1.315 35 I HN 0.575 nan 8.210 nan 0.000 0.451 36 C N 4.196 123.648 119.300 0.253 0.000 2.391 36 C HA 0.703 5.163 4.460 -0.000 0.000 0.339 36 C C -0.065 175.095 174.990 0.284 0.000 1.205 36 C CA -0.221 58.983 59.018 0.309 0.000 1.937 36 C CB 1.222 29.143 27.740 0.302 0.000 2.341 36 C HN 0.691 nan 8.230 nan 0.000 0.516 37 D N -0.174 120.407 120.400 0.300 0.000 2.596 37 D HA 0.682 5.321 4.640 -0.000 0.000 0.262 37 D C -0.980 175.407 176.300 0.144 0.000 1.210 37 D CA 0.014 54.139 54.000 0.209 0.000 0.873 37 D CB 2.244 43.219 40.800 0.292 0.000 1.408 37 D HN 0.708 nan 8.370 nan 0.000 0.441 38 S N -0.150 115.597 115.700 0.079 0.000 2.627 38 S HA 1.027 5.497 4.470 -0.000 0.000 0.283 38 S C -0.997 173.594 174.600 -0.016 0.000 1.127 38 S CA -0.525 57.703 58.200 0.048 0.000 0.863 38 S CB 1.849 65.096 63.200 0.078 0.000 1.121 38 S HN 0.893 nan 8.310 nan 0.000 0.479 39 A N 0.022 122.821 122.820 -0.036 0.000 2.586 39 A HA 0.912 5.232 4.320 -0.000 0.000 0.290 39 A C -0.347 177.222 177.584 -0.025 0.000 1.086 39 A CA -0.441 51.570 52.037 -0.043 0.000 0.665 39 A CB 0.779 19.720 19.000 -0.099 0.000 1.279 39 A HN 1.725 nan 8.150 nan 0.000 0.423 40 G N -1.156 107.639 108.800 -0.007 0.000 2.498 40 G HA2 0.533 4.493 3.960 -0.000 0.000 0.312 40 G HA3 0.533 4.493 3.960 -0.000 0.000 0.312 40 G C 0.644 175.555 174.900 0.019 0.000 1.230 40 G CA 0.423 45.533 45.100 0.017 0.000 0.968 40 G HN 1.504 nan 8.290 nan 0.000 0.481 41 T N -3.032 111.544 114.554 0.036 0.000 3.085 41 T HA 0.034 4.384 4.350 -0.000 0.000 0.263 41 T C 0.804 175.539 174.700 0.057 0.000 1.127 41 T CA 0.297 62.426 62.100 0.048 0.000 1.103 41 T CB -0.337 68.568 68.868 0.061 0.000 0.921 41 T HN 0.465 nan 8.240 nan 0.000 0.510 42 C N 2.442 121.782 119.300 0.068 0.000 2.455 42 C HA 0.709 5.169 4.460 -0.000 0.000 0.320 42 C C 1.730 176.778 174.990 0.096 0.000 1.226 42 C CA -0.188 58.880 59.018 0.083 0.000 1.569 42 C CB 1.137 28.936 27.740 0.097 0.000 2.200 42 C HN 0.561 nan 8.230 nan 0.000 0.491 43 S N 3.219 118.970 115.700 0.085 0.000 2.593 43 S HA -0.079 4.391 4.470 -0.000 0.000 0.217 43 S C 1.304 175.937 174.600 0.056 0.000 0.966 43 S CA 0.200 58.438 58.200 0.064 0.000 0.914 43 S CB -0.520 62.705 63.200 0.041 0.000 0.776 43 S HN 0.942 nan 8.310 nan 0.000 0.523 44 Y N 3.091 123.353 120.300 -0.064 0.000 2.139 44 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 44 Y C 2.134 177.876 175.900 -0.263 0.000 1.179 44 Y CA 2.159 60.146 58.100 -0.188 0.000 1.161 44 Y CB -0.418 37.872 38.460 -0.284 0.000 0.970 44 Y HN 0.437 nan 8.280 nan 0.000 0.511 45 H N 0.222 119.278 119.070 -0.024 0.000 2.529 45 H HA 0.113 4.669 4.556 -0.000 0.000 0.277 45 H C 0.255 175.535 175.328 -0.079 0.000 1.004 45 H CA 0.287 56.278 56.048 -0.096 0.000 1.167 45 H CB -0.344 29.413 29.762 -0.009 0.000 1.445 45 H HN 0.467 nan 8.280 nan 0.000 0.554 46 E N 0.580 120.785 120.200 0.007 0.000 2.529 46 E HA 0.038 4.387 4.350 -0.000 0.000 0.259 46 E C 0.964 177.557 176.600 -0.011 0.000 0.966 46 E CA 1.011 57.415 56.400 0.006 0.000 0.937 46 E CB 0.211 29.908 29.700 -0.005 0.000 0.923 46 E HN 0.563 nan 8.360 nan 0.000 0.468 47 G N 3.352 112.155 108.800 0.005 0.000 2.234 47 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 47 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 47 G C 0.070 174.973 174.900 0.006 0.000 0.997 47 G CA 0.241 45.341 45.100 -0.001 0.000 0.623 47 G HN 0.593 nan 8.290 nan 0.000 0.514 48 Q N 0.843 120.654 119.800 0.018 0.000 2.314 48 Q HA 0.444 4.784 4.340 -0.000 0.000 0.258 48 Q C 0.565 176.577 176.000 0.021 0.000 0.954 48 Q CA -0.203 55.616 55.803 0.027 0.000 0.890 48 Q CB 0.881 29.656 28.738 0.060 0.000 1.210 48 Q HN 0.550 nan 8.270 nan 0.000 0.410 49 Q N 0.674 120.483 119.800 0.016 0.000 2.474 49 Q HA 0.195 4.535 4.340 -0.000 0.000 0.256 49 Q C -0.605 175.400 176.000 0.009 0.000 1.048 49 Q CA -0.299 55.511 55.803 0.011 0.000 0.922 49 Q CB 0.636 29.380 28.738 0.009 0.000 1.288 49 Q HN 0.731 nan 8.270 nan 0.000 0.484 50 A N 2.577 125.400 122.820 0.006 0.000 2.520 50 A HA -0.036 4.284 4.320 -0.000 0.000 0.235 50 A C -0.292 177.300 177.584 0.013 0.000 1.065 50 A CA 0.026 52.066 52.037 0.005 0.000 0.764 50 A CB 0.068 19.071 19.000 0.005 0.000 1.002 50 A HN 0.884 nan 8.150 nan 0.000 0.502 51 D N 1.337 121.756 120.400 0.032 0.000 2.658 51 D HA 0.035 4.675 4.640 -0.000 0.000 0.230 51 D C 1.549 177.845 176.300 -0.006 0.000 1.118 51 D CA 1.151 55.185 54.000 0.057 0.000 0.848 51 D CB 0.615 41.514 40.800 0.164 0.000 1.160 51 D HN 0.531 nan 8.370 nan 0.000 0.497 52 S N 3.795 119.474 115.700 -0.036 0.000 2.399 52 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 52 S C 1.819 176.322 174.600 -0.162 0.000 1.022 52 S CA 0.654 58.808 58.200 -0.077 0.000 0.983 52 S CB -0.116 63.047 63.200 -0.062 0.000 0.803 52 S HN 0.555 nan 8.310 nan 0.000 0.480 53 R N 0.129 120.464 120.500 -0.274 0.000 2.096 53 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 53 R C 2.398 178.354 176.300 -0.572 0.000 1.127 53 R CA 1.682 57.448 56.100 -0.558 0.000 0.968 53 R CB -0.409 29.287 30.300 -1.007 0.000 0.861 53 R HN 0.417 nan 8.270 nan 0.000 0.440 54 M N 0.486 119.901 119.600 -0.309 0.000 2.200 54 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 54 M C 1.793 178.062 176.300 -0.051 0.000 1.066 54 M CA 1.606 56.889 55.300 -0.029 0.000 1.127 54 M CB 0.053 32.768 32.600 0.192 0.000 1.379 54 M HN -0.101 nan 8.290 nan 0.000 0.420 55 R N -0.182 120.282 120.500 -0.060 0.000 2.081 55 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 55 R C 2.117 178.383 176.300 -0.057 0.000 1.131 55 R CA 1.372 57.447 56.100 -0.042 0.000 0.960 55 R CB -0.310 29.969 30.300 -0.035 0.000 0.856 55 R HN 0.288 nan 8.270 nan 0.000 0.436 56 K N 0.310 120.650 120.400 -0.099 0.000 1.984 56 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 56 K C 2.196 178.739 176.600 -0.096 0.000 1.046 56 K CA 1.179 57.408 56.287 -0.097 0.000 0.934 56 K CB -0.682 31.744 32.500 -0.123 0.000 0.717 56 K HN 0.052 nan 8.250 nan 0.000 0.438 57 V N 1.315 121.133 119.914 -0.161 0.000 2.287 57 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 57 V C 2.542 178.578 176.094 -0.096 0.000 1.053 57 V CA 2.242 64.421 62.300 -0.202 0.000 1.027 57 V CB -1.295 30.317 31.823 -0.352 0.000 0.646 57 V HN 0.474 nan 8.190 nan 0.000 0.447 58 G N -0.264 108.516 108.800 -0.034 0.000 2.446 58 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.217 58 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.217 58 G C 1.606 176.565 174.900 0.097 0.000 1.168 58 G CA 1.341 46.487 45.100 0.077 0.000 0.771 58 G HN 0.469 nan 8.290 nan 0.000 0.551 59 K N 1.185 121.599 120.400 0.024 0.000 2.057 59 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 59 K C 2.811 179.401 176.600 -0.016 0.000 1.049 59 K CA 1.724 58.010 56.287 -0.002 0.000 0.931 59 K CB -0.477 32.014 32.500 -0.015 0.000 0.714 59 K HN 0.347 nan 8.250 nan 0.000 0.440 60 S N -0.285 115.413 115.700 -0.003 0.000 2.447 60 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 60 S C 1.585 176.202 174.600 0.028 0.000 1.006 60 S CA 0.504 58.713 58.200 0.015 0.000 0.957 60 S CB -0.157 63.071 63.200 0.048 0.000 0.773 60 S HN 0.202 nan 8.310 nan 0.000 0.507 61 R N 0.392 120.917 120.500 0.042 0.000 2.334 61 R HA 0.283 4.623 4.340 -0.000 0.000 0.216 61 R C 1.493 177.671 176.300 -0.203 0.000 0.905 61 R CA 0.670 56.804 56.100 0.057 0.000 1.064 61 R CB -0.067 30.368 30.300 0.226 0.000 1.046 61 R HN 0.641 nan 8.270 nan 0.000 0.508 62 G N 0.221 108.847 108.800 -0.289 0.000 2.168 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.197 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.197 62 G C -0.523 173.972 174.900 -0.674 0.000 0.997 62 G CA -0.474 44.317 45.100 -0.515 0.000 0.658 62 G HN 0.229 nan 8.290 nan 0.000 0.513 63 Y N -0.414 119.866 120.300 -0.033 0.000 2.429 63 Y HA 0.720 5.270 4.550 -0.000 0.000 0.342 63 Y C 0.301 176.178 175.900 -0.038 0.000 1.004 63 Y CA -1.300 56.775 58.100 -0.041 0.000 1.075 63 Y CB 1.968 40.395 38.460 -0.054 0.000 1.214 63 Y HN 0.057 nan 8.280 nan 0.000 0.455 64 Q N 2.096 121.965 119.800 0.116 0.000 2.430 64 Q HA 0.491 4.831 4.340 -0.000 0.000 0.245 64 Q C -1.742 174.290 176.000 0.053 0.000 1.021 64 Q CA -0.386 55.451 55.803 0.056 0.000 0.867 64 Q CB 0.698 29.455 28.738 0.031 0.000 1.210 64 Q HN 0.580 nan 8.270 nan 0.000 0.487 65 V N 4.994 124.930 119.914 0.038 0.000 2.334 65 V HA 0.254 4.373 4.120 -0.000 0.000 0.267 65 V C -0.191 175.908 176.094 0.008 0.000 1.040 65 V CA -0.270 62.038 62.300 0.014 0.000 0.866 65 V CB 0.815 32.640 31.823 0.004 0.000 1.019 65 V HN 0.876 nan 8.190 nan 0.000 0.468 66 D N 1.794 122.199 120.400 0.009 0.000 2.582 66 D HA 0.069 4.709 4.640 -0.000 0.000 0.246 66 D C 0.738 177.045 176.300 0.012 0.000 1.334 66 D CA -0.046 53.960 54.000 0.011 0.000 0.805 66 D CB 0.224 41.033 40.800 0.014 0.000 1.087 66 D HN 0.503 nan 8.370 nan 0.000 0.499 67 S N -0.066 115.640 115.700 0.011 0.000 2.603 67 S HA 0.497 4.967 4.470 -0.000 0.000 0.268 67 S C 0.153 174.761 174.600 0.014 0.000 1.317 67 S CA -0.646 57.563 58.200 0.015 0.000 1.012 67 S CB 0.945 64.154 63.200 0.015 0.000 0.926 67 S HN 0.190 nan 8.310 nan 0.000 0.539 68 I N 1.881 122.461 120.570 0.018 0.000 2.362 68 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 68 I C 0.503 176.632 176.117 0.020 0.000 0.994 68 I CA -0.349 60.961 61.300 0.017 0.000 1.158 68 I CB 1.857 39.866 38.000 0.016 0.000 1.315 68 I HN 0.792 nan 8.210 nan 0.000 0.451 69 S N 5.958 121.671 115.700 0.021 0.000 2.563 69 S HA 0.212 4.681 4.470 -0.000 0.000 0.294 69 S C -0.183 174.434 174.600 0.028 0.000 1.279 69 S CA 0.062 58.279 58.200 0.029 0.000 1.069 69 S CB -0.014 63.216 63.200 0.050 0.000 0.828 69 S HN 0.655 nan 8.310 nan 0.000 0.497 70 R N 3.846 124.362 120.500 0.026 0.000 2.707 70 R HA 0.723 5.063 4.340 -0.000 0.000 0.272 70 R C -3.341 172.969 176.300 0.017 0.000 1.011 70 R CA -1.821 54.292 56.100 0.021 0.000 0.893 70 R CB 0.701 31.013 30.300 0.020 0.000 1.233 70 R HN 0.326 nan 8.270 nan 0.000 0.464 71 P HA 0.181 nan 4.420 nan 0.000 0.284 71 P C -0.424 176.868 177.300 -0.013 0.000 1.258 71 P CA -0.660 62.447 63.100 0.011 0.000 0.824 71 P CB 1.069 32.784 31.700 0.025 0.000 1.038 72 V N 2.627 122.518 119.914 -0.040 0.000 2.617 72 V HA 0.042 4.162 4.120 -0.000 0.000 0.304 72 V C 0.977 177.039 176.094 -0.052 0.000 1.040 72 V CA 0.517 62.755 62.300 -0.103 0.000 1.149 72 V CB 0.238 31.965 31.823 -0.160 0.000 0.914 72 V HN 0.412 nan 8.190 nan 0.000 0.487 73 V N 2.159 122.035 119.914 -0.062 0.000 2.960 73 V HA 0.537 4.657 4.120 -0.000 0.000 0.315 73 V C 0.952 177.056 176.094 0.016 0.000 1.087 73 V CA -0.294 62.007 62.300 0.003 0.000 0.982 73 V CB 1.469 33.302 31.823 0.017 0.000 1.039 73 V HN 0.678 nan 8.190 nan 0.000 0.437 74 S N 1.920 117.688 115.700 0.113 0.000 2.390 74 S HA -0.258 4.212 4.470 -0.000 0.000 0.234 74 S C 1.961 176.627 174.600 0.112 0.000 1.063 74 S CA 2.557 60.873 58.200 0.193 0.000 1.108 74 S CB -0.629 62.653 63.200 0.137 0.000 0.975 74 S HN 1.443 nan 8.310 nan 0.000 0.442 75 S N 1.294 117.019 115.700 0.041 0.000 2.537 75 S HA -0.120 4.350 4.470 -0.000 0.000 0.240 75 S C 1.049 175.636 174.600 -0.022 0.000 0.981 75 S CA 0.997 59.196 58.200 -0.002 0.000 0.948 75 S CB -0.323 62.873 63.200 -0.007 0.000 0.759 75 S HN 0.397 nan 8.310 nan 0.000 0.531 76 D N 1.109 121.493 120.400 -0.026 0.000 2.149 76 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 76 D C 1.356 177.595 176.300 -0.101 0.000 0.967 76 D CA 0.792 54.813 54.000 0.035 0.000 0.848 76 D CB -0.467 40.212 40.800 -0.202 0.000 0.998 76 D HN 0.471 nan 8.370 nan 0.000 0.474 77 F N 1.640 121.539 119.950 -0.085 0.000 2.250 77 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 77 F C 2.359 177.741 175.800 -0.697 0.000 1.077 77 F CA 0.917 58.773 58.000 -0.239 0.000 1.348 77 F CB -0.172 38.744 39.000 -0.139 0.000 1.040 77 F HN -0.074 nan 8.300 nan 0.000 0.509 78 K N -0.066 120.019 120.400 -0.525 0.000 2.168 78 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 78 K C 1.422 177.797 176.600 -0.375 0.000 1.049 78 K CA 0.929 56.738 56.287 -0.795 0.000 0.974 78 K CB -0.061 32.204 32.500 -0.391 0.000 0.792 78 K HN 0.071 nan 8.250 nan 0.000 0.463 79 N N -0.359 118.194 118.700 -0.245 0.000 2.446 79 N HA 0.072 4.812 4.740 -0.000 0.000 0.179 79 N C -0.535 174.729 175.510 -0.411 0.000 1.054 79 N CA 0.428 53.302 53.050 -0.292 0.000 0.905 79 N CB 0.170 38.463 38.487 -0.323 0.000 0.973 79 N HN 0.003 nan 8.380 nan 0.000 0.448 80 F N 0.551 120.389 119.950 -0.188 0.000 2.385 80 F HA 0.229 4.756 4.527 -0.000 0.000 0.336 80 F C 1.470 177.156 175.800 -0.191 0.000 1.100 80 F CA -0.704 57.201 58.000 -0.159 0.000 1.116 80 F CB 1.129 40.029 39.000 -0.168 0.000 1.166 80 F HN -0.063 nan 8.300 nan 0.000 0.511 81 D N 1.323 121.707 120.400 -0.027 0.000 2.137 81 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 81 D C -0.422 175.532 176.300 -0.576 0.000 0.970 81 D CA 1.717 55.530 54.000 -0.312 0.000 0.837 81 D CB 0.155 40.781 40.800 -0.290 0.000 0.981 81 D HN 0.302 nan 8.370 nan 0.000 0.475 82 Y N -0.707 119.639 120.300 0.078 0.000 2.524 82 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 82 Y C -0.227 175.429 175.900 -0.406 0.000 1.005 82 Y CA -0.839 57.187 58.100 -0.124 0.000 1.025 82 Y CB 2.071 40.483 38.460 -0.081 0.000 1.275 82 Y HN -0.302 nan 8.280 nan 0.000 0.460 83 I N 3.360 123.625 120.570 -0.508 0.000 2.499 83 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 83 I C -1.596 174.091 176.117 -0.716 0.000 1.048 83 I CA -0.623 60.346 61.300 -0.553 0.000 1.062 83 I CB 1.525 39.356 38.000 -0.282 0.000 1.238 83 I HN 0.376 nan 8.210 nan 0.000 0.426 84 F N 4.672 124.545 119.950 -0.128 0.000 2.449 84 F HA 0.678 5.204 4.527 -0.000 0.000 0.342 84 F C 0.528 176.381 175.800 0.088 0.000 1.127 84 F CA -0.738 57.275 58.000 0.021 0.000 0.975 84 F CB 1.685 40.642 39.000 -0.073 0.000 1.146 84 F HN 0.406 nan 8.300 nan 0.000 0.444 85 A N 4.217 127.208 122.820 0.284 0.000 2.309 85 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 85 A C 0.980 178.682 177.584 0.197 0.000 1.165 85 A CA -0.568 51.598 52.037 0.215 0.000 0.821 85 A CB 0.665 19.806 19.000 0.235 0.000 1.102 85 A HN 0.819 nan 8.150 nan 0.000 0.500 86 M N 0.973 120.661 119.600 0.147 0.000 2.236 86 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 86 M C 0.239 176.582 176.300 0.072 0.000 1.070 86 M CA 1.249 56.611 55.300 0.104 0.000 1.137 86 M CB -1.330 31.311 32.600 0.069 0.000 1.378 86 M HN 0.925 nan 8.290 nan 0.000 0.426 87 D N -2.217 118.228 120.400 0.075 0.000 2.636 87 D HA 0.223 4.863 4.640 -0.000 0.000 0.275 87 D C 0.296 176.644 176.300 0.079 0.000 1.130 87 D CA -0.631 53.405 54.000 0.060 0.000 1.031 87 D CB 0.115 40.949 40.800 0.057 0.000 1.451 87 D HN -0.268 nan 8.370 nan 0.000 0.505 88 N N -0.098 118.651 118.700 0.083 0.000 2.166 88 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 88 N C 0.673 176.327 175.510 0.240 0.000 1.019 88 N CA 1.082 54.213 53.050 0.135 0.000 0.856 88 N CB -0.328 38.279 38.487 0.199 0.000 0.993 88 N HN 0.444 nan 8.380 nan 0.000 0.426 89 D N 0.804 121.325 120.400 0.202 0.000 2.104 89 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 89 D C 1.463 177.861 176.300 0.162 0.000 0.994 89 D CA 0.985 55.100 54.000 0.192 0.000 0.830 89 D CB -0.661 40.216 40.800 0.128 0.000 0.959 89 D HN 0.457 nan 8.370 nan 0.000 0.452 90 N N -0.628 118.151 118.700 0.132 0.000 2.104 90 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 90 N C 1.766 177.347 175.510 0.118 0.000 1.024 90 N CA 0.757 53.876 53.050 0.114 0.000 0.853 90 N CB -0.255 38.296 38.487 0.105 0.000 1.008 90 N HN 0.176 nan 8.380 nan 0.000 0.424 91 Y N 0.864 121.133 120.300 -0.052 0.000 2.089 91 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 91 Y C 1.722 177.497 175.900 -0.209 0.000 1.139 91 Y CA 1.523 59.514 58.100 -0.183 0.000 1.123 91 Y CB -0.586 37.668 38.460 -0.343 0.000 0.980 91 Y HN 0.060 nan 8.280 nan 0.000 0.493 92 Y N 0.184 120.498 120.300 0.022 0.000 2.293 92 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 92 Y C 2.511 178.373 175.900 -0.064 0.000 1.137 92 Y CA 1.464 59.511 58.100 -0.088 0.000 1.202 92 Y CB -0.831 37.632 38.460 0.005 0.000 0.990 92 Y HN 0.211 nan 8.280 nan 0.000 0.537 93 E N 0.738 121.014 120.200 0.128 0.000 2.058 93 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 93 E C 1.926 178.567 176.600 0.068 0.000 0.997 93 E CA 1.510 57.964 56.400 0.090 0.000 0.801 93 E CB -0.549 29.208 29.700 0.095 0.000 0.746 93 E HN 0.474 nan 8.360 nan 0.000 0.450 94 L N -0.226 121.035 121.223 0.063 0.000 2.093 94 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 94 L C 2.538 179.396 176.870 -0.020 0.000 1.085 94 L CA 0.765 55.697 54.840 0.153 0.000 0.755 94 L CB -0.363 41.785 42.059 0.149 0.000 0.904 94 L HN 0.219 nan 8.230 nan 0.000 0.435 95 L N -0.449 120.684 121.223 -0.150 0.000 1.994 95 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 95 L C 2.211 178.978 176.870 -0.173 0.000 1.071 95 L CA 1.235 55.945 54.840 -0.217 0.000 0.745 95 L CB -0.633 41.265 42.059 -0.269 0.000 0.892 95 L HN 0.279 nan 8.230 nan 0.000 0.431 96 D N -0.069 120.276 120.400 -0.091 0.000 2.265 96 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 96 D C 2.182 178.412 176.300 -0.118 0.000 0.977 96 D CA 1.133 55.088 54.000 -0.075 0.000 0.871 96 D CB -0.060 40.729 40.800 -0.020 0.000 0.925 96 D HN 0.349 nan 8.370 nan 0.000 0.485 97 R N -0.854 119.544 120.500 -0.170 0.000 2.290 97 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 97 R C 0.567 176.515 176.300 -0.586 0.000 0.913 97 R CA -0.182 55.779 56.100 -0.233 0.000 1.040 97 R CB 0.254 30.530 30.300 -0.039 0.000 0.992 97 R HN 0.037 nan 8.270 nan 0.000 0.500 98 C N 3.255 122.120 119.300 -0.725 0.000 2.499 98 C HA 0.306 4.766 4.460 -0.000 0.000 0.386 98 C C -2.131 172.625 174.990 -0.390 0.000 1.293 98 C CA -2.223 56.246 59.018 -0.915 0.000 1.884 98 C CB 0.165 27.510 27.740 -0.658 0.000 2.509 98 C HN 0.184 nan 8.230 nan 0.000 0.566 99 P HA 0.081 nan 4.420 nan 0.000 0.261 99 P C 0.416 177.640 177.300 -0.126 0.000 1.183 99 P CA 0.559 63.600 63.100 -0.097 0.000 0.761 99 P CB 0.447 32.177 31.700 0.048 0.000 0.785 100 E N 2.314 122.432 120.200 -0.137 0.000 2.187 100 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 100 E C 1.668 178.178 176.600 -0.150 0.000 1.004 100 E CA 1.726 58.049 56.400 -0.128 0.000 0.813 100 E CB -0.414 29.222 29.700 -0.106 0.000 0.736 100 E HN 0.623 nan 8.360 nan 0.000 0.468 101 Q N -1.372 118.281 119.800 -0.245 0.000 2.364 101 Q HA -0.128 4.211 4.340 -0.000 0.000 0.207 101 Q C 0.752 176.532 176.000 -0.367 0.000 0.970 101 Q CA 1.163 56.754 55.803 -0.353 0.000 0.888 101 Q CB -0.107 28.315 28.738 -0.527 0.000 0.951 101 Q HN 0.378 nan 8.270 nan 0.000 0.469 102 Y N 0.165 120.434 120.300 -0.053 0.000 2.481 102 Y HA 0.321 4.871 4.550 -0.000 0.000 0.247 102 Y C 1.399 177.270 175.900 -0.048 0.000 1.151 102 Y CA -0.775 57.309 58.100 -0.027 0.000 1.238 102 Y CB 0.518 38.992 38.460 0.023 0.000 1.179 102 Y HN -0.043 nan 8.280 nan 0.000 0.524 103 K N 0.863 121.274 120.400 0.018 0.000 2.281 103 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 103 K C 1.963 178.510 176.600 -0.087 0.000 1.046 103 K CA 1.272 57.523 56.287 -0.060 0.000 0.938 103 K CB 0.040 32.478 32.500 -0.102 0.000 0.737 103 K HN 0.399 nan 8.250 nan 0.000 0.458 104 Q N 0.999 120.773 119.800 -0.044 0.000 2.488 104 Q HA -0.108 4.232 4.340 -0.000 0.000 0.211 104 Q C 0.828 176.800 176.000 -0.046 0.000 0.967 104 Q CA 1.228 56.995 55.803 -0.059 0.000 0.926 104 Q CB 0.048 28.800 28.738 0.024 0.000 0.992 104 Q HN 0.201 nan 8.270 nan 0.000 0.506 105 K N 0.341 120.744 120.400 0.005 0.000 2.432 105 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 105 K C 0.331 176.930 176.600 -0.001 0.000 1.038 105 K CA 0.207 56.538 56.287 0.074 0.000 0.986 105 K CB 0.362 32.892 32.500 0.051 0.000 0.782 105 K HN 0.227 nan 8.250 nan 0.000 0.485 106 I N 1.284 121.723 120.570 -0.219 0.000 2.336 106 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 106 I C -0.579 175.322 176.117 -0.361 0.000 0.991 106 I CA -0.641 60.536 61.300 -0.204 0.000 1.227 106 I CB 0.755 38.669 38.000 -0.143 0.000 1.366 106 I HN -0.197 nan 8.210 nan 0.000 0.466 107 F N 4.145 124.153 119.950 0.097 0.000 2.603 107 F HA 0.470 4.997 4.527 -0.000 0.000 0.317 107 F C 0.039 175.997 175.800 0.264 0.000 1.066 107 F CA -0.999 57.151 58.000 0.250 0.000 0.941 107 F CB 1.562 40.800 39.000 0.397 0.000 1.291 107 F HN 0.192 nan 8.300 nan 0.000 0.472 108 K N 1.677 122.227 120.400 0.249 0.000 2.276 108 K HA 0.190 4.510 4.320 -0.000 0.000 0.283 108 K C 0.775 177.604 176.600 0.381 0.000 1.044 108 K CA -0.427 55.923 56.287 0.104 0.000 0.944 108 K CB 1.201 33.573 32.500 -0.213 0.000 1.012 108 K HN 0.619 nan 8.250 nan 0.000 0.472 109 M N 3.908 123.728 119.600 0.366 0.000 2.082 109 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 109 M C 1.621 178.095 176.300 0.289 0.000 1.069 109 M CA 1.902 57.421 55.300 0.365 0.000 1.102 109 M CB -0.220 32.523 32.600 0.238 0.000 1.336 109 M HN 0.583 nan 8.290 nan 0.000 0.404 110 V N -2.726 117.275 119.914 0.144 0.000 3.078 110 V HA -0.102 4.017 4.120 -0.000 0.000 0.265 110 V C 1.115 177.228 176.094 0.031 0.000 1.122 110 V CA 1.779 64.122 62.300 0.072 0.000 1.141 110 V CB -1.338 30.497 31.823 0.019 0.000 0.735 110 V HN 0.317 nan 8.190 nan 0.000 0.498 111 D N 0.269 120.671 120.400 0.004 0.000 2.378 111 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 111 D C 1.101 177.131 176.300 -0.450 0.000 1.012 111 D CA 0.983 54.862 54.000 -0.201 0.000 0.905 111 D CB -0.148 40.507 40.800 -0.240 0.000 0.895 111 D HN 0.660 nan 8.370 nan 0.000 0.532 112 F N -0.549 119.382 119.950 -0.032 0.000 2.682 112 F HA 0.171 4.698 4.527 -0.000 0.000 0.308 112 F C 0.982 176.742 175.800 -0.068 0.000 1.093 112 F CA -0.609 57.347 58.000 -0.073 0.000 1.244 112 F CB 0.100 39.025 39.000 -0.126 0.000 1.052 112 F HN -0.213 nan 8.300 nan 0.000 0.573 113 C N 1.440 120.786 119.300 0.077 0.000 2.657 113 C HA 0.228 4.688 4.460 -0.000 0.000 0.420 113 C C 1.895 176.889 174.990 0.007 0.000 1.323 113 C CA 0.933 59.969 59.018 0.030 0.000 1.894 113 C CB 0.160 27.908 27.740 0.013 0.000 2.681 113 C HN 0.668 nan 8.230 nan 0.000 0.613 114 T N -2.453 112.105 114.554 0.006 0.000 2.986 114 T HA 0.047 4.397 4.350 -0.000 0.000 0.264 114 T C 1.089 175.788 174.700 -0.002 0.000 0.964 114 T CA 0.664 62.763 62.100 -0.002 0.000 0.895 114 T CB 0.009 68.878 68.868 0.001 0.000 1.163 114 T HN 0.775 nan 8.240 nan 0.000 0.517 115 T N -0.197 114.357 114.554 -0.000 0.000 3.125 115 T HA 0.459 4.809 4.350 -0.000 0.000 0.252 115 T C 0.554 175.254 174.700 -0.000 0.000 0.981 115 T CA -0.311 61.789 62.100 0.000 0.000 1.069 115 T CB -0.521 68.348 68.868 0.002 0.000 1.091 115 T HN 0.309 nan 8.240 nan 0.000 0.460 116 I N 2.883 123.453 120.570 0.001 0.000 2.452 116 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 116 I C -0.050 176.066 176.117 -0.002 0.000 1.079 116 I CA -0.364 60.936 61.300 0.001 0.000 1.387 116 I CB 0.812 38.812 38.000 0.001 0.000 1.404 116 I HN 0.109 nan 8.210 nan 0.000 0.522 117 K N 5.124 125.523 120.400 -0.002 0.000 2.273 117 K HA 0.388 4.708 4.320 -0.000 0.000 0.287 117 K C -0.244 176.354 176.600 -0.003 0.000 1.089 117 K CA -0.154 56.131 56.287 -0.004 0.000 0.909 117 K CB 1.078 33.576 32.500 -0.003 0.000 1.123 117 K HN 0.546 nan 8.250 nan 0.000 0.473 118 T N 0.113 114.665 114.554 -0.004 0.000 2.932 118 T HA 0.129 4.479 4.350 -0.000 0.000 0.318 118 T C 0.842 175.539 174.700 -0.005 0.000 1.265 118 T CA -0.617 61.482 62.100 -0.003 0.000 1.036 118 T CB 1.430 70.297 68.868 -0.001 0.000 1.209 118 T HN 0.616 nan 8.240 nan 0.000 0.484 119 T N 0.319 114.872 114.554 -0.002 0.000 3.081 119 T HA 0.318 4.668 4.350 -0.000 0.000 0.255 119 T C 0.485 175.182 174.700 -0.004 0.000 1.113 119 T CA 0.558 62.655 62.100 -0.005 0.000 1.082 119 T CB -0.222 68.649 68.868 0.004 0.000 0.939 119 T HN 0.829 nan 8.240 nan 0.000 0.506 120 E N -0.374 119.828 120.200 0.002 0.000 2.447 120 E HA 0.507 4.856 4.350 -0.000 0.000 0.279 120 E C -1.854 174.750 176.600 0.006 0.000 1.053 120 E CA -1.231 55.175 56.400 0.008 0.000 0.840 120 E CB 1.387 31.098 29.700 0.018 0.000 1.409 120 E HN -0.078 nan 8.360 nan 0.000 0.461 121 V N 2.147 122.067 119.914 0.010 0.000 2.372 121 V HA 0.285 4.405 4.120 -0.000 0.000 0.261 121 V C -2.166 173.918 176.094 -0.017 0.000 1.055 121 V CA -1.397 60.898 62.300 -0.009 0.000 0.930 121 V CB 0.208 32.025 31.823 -0.010 0.000 1.031 121 V HN 0.539 nan 8.190 nan 0.000 0.479 122 P HA 0.093 nan 4.420 nan 0.000 0.271 122 P C -0.360 176.902 177.300 -0.063 0.000 1.216 122 P CA -0.323 62.759 63.100 -0.030 0.000 0.776 122 P CB 0.494 32.176 31.700 -0.030 0.000 0.881 123 D N 3.827 124.203 120.400 -0.040 0.000 2.358 123 D HA 0.031 4.671 4.640 -0.000 0.000 0.258 123 D C -1.195 175.033 176.300 -0.119 0.000 1.223 123 D CA -1.415 52.551 54.000 -0.057 0.000 0.886 123 D CB 0.532 41.341 40.800 0.016 0.000 1.120 123 D HN 0.266 nan 8.370 nan 0.000 0.482 124 P HA -0.063 nan 4.420 nan 0.000 0.251 124 P C 1.322 178.363 177.300 -0.432 0.000 1.223 124 P CA 0.004 62.776 63.100 -0.547 0.000 0.796 124 P CB 0.134 31.064 31.700 -1.282 0.000 1.068 125 Y N 1.159 121.254 120.300 -0.341 0.000 2.102 125 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 125 Y C 1.599 177.366 175.900 -0.221 0.000 1.178 125 Y CA 1.991 59.924 58.100 -0.279 0.000 1.146 125 Y CB -0.856 37.329 38.460 -0.459 0.000 0.968 125 Y HN -0.146 nan 8.280 nan 0.000 0.504 126 Y N -0.436 119.866 120.300 0.004 0.000 2.482 126 Y HA 0.264 4.814 4.550 -0.000 0.000 0.270 126 Y C 1.540 177.429 175.900 -0.018 0.000 1.152 126 Y CA 0.063 58.145 58.100 -0.031 0.000 1.292 126 Y CB -0.381 38.126 38.460 0.079 0.000 1.070 126 Y HN 0.072 nan 8.280 nan 0.000 0.528 127 G N -0.722 108.143 108.800 0.108 0.000 2.702 127 G HA2 0.500 4.460 3.960 -0.000 0.000 0.254 127 G HA3 0.500 4.460 3.960 -0.000 0.000 0.254 127 G C 0.229 175.210 174.900 0.135 0.000 1.380 127 G CA -0.231 44.927 45.100 0.098 0.000 1.042 127 G HN 0.254 nan 8.290 nan 0.000 0.557 128 G N -1.834 107.046 108.800 0.132 0.000 2.537 128 G HA2 0.369 4.328 3.960 -0.000 0.000 0.297 128 G HA3 0.369 4.328 3.960 -0.000 0.000 0.297 128 G C 0.658 175.727 174.900 0.281 0.000 1.310 128 G CA 0.099 45.295 45.100 0.159 0.000 1.027 128 G HN 0.563 nan 8.290 nan 0.000 0.505 129 E N -0.281 120.049 120.200 0.216 0.000 2.097 129 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 129 E C 2.922 179.734 176.600 0.352 0.000 1.000 129 E CA 1.939 58.495 56.400 0.260 0.000 0.804 129 E CB -0.183 29.605 29.700 0.147 0.000 0.740 129 E HN 0.533 nan 8.360 nan 0.000 0.454 130 K N 0.358 120.901 120.400 0.237 0.000 2.089 130 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 130 K C 2.186 178.898 176.600 0.186 0.000 1.048 130 K CA 1.911 58.315 56.287 0.195 0.000 0.926 130 K CB -1.896 30.664 32.500 0.100 0.000 0.714 130 K HN 0.404 nan 8.250 nan 0.000 0.448 131 G N -0.454 108.428 108.800 0.136 0.000 2.422 131 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 131 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 131 G C 1.679 176.532 174.900 -0.078 0.000 1.146 131 G CA 0.947 46.044 45.100 -0.005 0.000 0.769 131 G HN 0.531 nan 8.290 nan 0.000 0.547 132 F N 0.115 120.066 119.950 0.001 0.000 2.186 132 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 132 F C 2.724 178.469 175.800 -0.092 0.000 1.090 132 F CA 1.170 59.130 58.000 -0.066 0.000 1.307 132 F CB -0.219 38.708 39.000 -0.122 0.000 1.019 132 F HN 0.142 nan 8.300 nan 0.000 0.489 133 H N -0.396 118.774 119.070 0.167 0.000 2.389 133 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 133 H C 2.315 177.669 175.328 0.044 0.000 1.081 133 H CA 1.433 57.536 56.048 0.092 0.000 1.345 133 H CB -0.154 29.653 29.762 0.074 0.000 1.393 133 H HN 0.063 nan 8.280 nan 0.000 0.520 134 R N 1.276 121.860 120.500 0.139 0.000 2.091 134 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 134 R C 2.298 178.604 176.300 0.010 0.000 1.136 134 R CA 1.207 57.342 56.100 0.057 0.000 0.959 134 R CB -0.932 29.385 30.300 0.028 0.000 0.856 134 R HN 0.051 nan 8.270 nan 0.000 0.437 135 V N 0.845 120.745 119.914 -0.023 0.000 2.287 135 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 135 V C 2.289 178.346 176.094 -0.062 0.000 1.053 135 V CA 1.805 64.069 62.300 -0.060 0.000 1.027 135 V CB -0.489 31.275 31.823 -0.098 0.000 0.646 135 V HN 0.264 nan 8.190 nan 0.000 0.447 136 I N 0.115 120.661 120.570 -0.040 0.000 2.202 136 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 136 I C 2.327 178.424 176.117 -0.033 0.000 1.091 136 I CA 1.443 62.703 61.300 -0.066 0.000 1.368 136 I CB -1.496 36.498 38.000 -0.009 0.000 1.058 136 I HN 0.330 nan 8.210 nan 0.000 0.410 137 D N 1.222 121.636 120.400 0.024 0.000 2.126 137 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 137 D C 2.289 178.585 176.300 -0.008 0.000 1.001 137 D CA 1.506 55.521 54.000 0.026 0.000 0.841 137 D CB -0.374 40.450 40.800 0.040 0.000 0.949 137 D HN 0.331 nan 8.370 nan 0.000 0.446 138 I N 0.117 120.675 120.570 -0.021 0.000 2.286 138 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 138 I C 2.305 178.389 176.117 -0.055 0.000 1.115 138 I CA 0.619 61.902 61.300 -0.028 0.000 1.392 138 I CB -0.037 37.948 38.000 -0.026 0.000 1.065 138 I HN -0.020 nan 8.210 nan 0.000 0.418 139 L N -0.154 121.011 121.223 -0.097 0.000 2.179 139 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 139 L C 2.377 179.149 176.870 -0.162 0.000 1.096 139 L CA 0.956 55.699 54.840 -0.161 0.000 0.779 139 L CB -0.424 41.486 42.059 -0.248 0.000 0.922 139 L HN 0.206 nan 8.230 nan 0.000 0.443 140 E N 0.016 120.147 120.200 -0.115 0.000 2.072 140 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 140 E C 1.589 178.162 176.600 -0.044 0.000 0.985 140 E CA 1.333 57.695 56.400 -0.063 0.000 0.801 140 E CB -0.025 29.681 29.700 0.010 0.000 0.750 140 E HN 0.401 nan 8.360 nan 0.000 0.452 141 D N 0.800 121.181 120.400 -0.033 0.000 2.077 141 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 141 D C 1.940 178.223 176.300 -0.028 0.000 0.989 141 D CA 1.876 55.864 54.000 -0.019 0.000 0.831 141 D CB -0.220 40.575 40.800 -0.008 0.000 0.979 141 D HN 0.089 nan 8.370 nan 0.000 0.449 142 A N -0.035 122.765 122.820 -0.034 0.000 1.877 142 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 142 A C 2.822 180.340 177.584 -0.110 0.000 1.186 142 A CA 1.830 53.857 52.037 -0.017 0.000 0.620 142 A CB -1.169 17.837 19.000 0.010 0.000 0.822 142 A HN 0.524 nan 8.150 nan 0.000 0.443 143 C N -0.627 118.565 119.300 -0.179 0.000 2.413 143 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 143 C C 2.706 177.564 174.990 -0.220 0.000 1.248 143 C CA 1.090 59.954 59.018 -0.256 0.000 1.742 143 C CB -1.147 26.430 27.740 -0.272 0.000 2.017 143 C HN 0.585 nan 8.230 nan 0.000 0.481 144 E N 1.018 121.139 120.200 -0.131 0.000 2.058 144 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 144 E C 1.835 178.367 176.600 -0.113 0.000 0.997 144 E CA 1.373 57.719 56.400 -0.091 0.000 0.801 144 E CB -0.723 28.968 29.700 -0.014 0.000 0.746 144 E HN 0.651 nan 8.360 nan 0.000 0.450 145 N N 0.758 119.413 118.700 -0.075 0.000 2.244 145 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 145 N C 1.807 177.262 175.510 -0.091 0.000 1.016 145 N CA 0.558 53.585 53.050 -0.039 0.000 0.866 145 N CB -0.191 38.319 38.487 0.038 0.000 0.980 145 N HN 0.084 nan 8.380 nan 0.000 0.430 146 L N -0.206 120.874 121.223 -0.238 0.000 2.093 146 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 146 L C 1.944 178.541 176.870 -0.456 0.000 1.085 146 L CA 1.256 55.787 54.840 -0.515 0.000 0.755 146 L CB -0.754 40.745 42.059 -0.934 0.000 0.904 146 L HN 0.210 nan 8.230 nan 0.000 0.435 147 I N -0.430 119.884 120.570 -0.426 0.000 2.315 147 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 147 I C 2.243 178.163 176.117 -0.328 0.000 1.117 147 I CA 1.409 62.425 61.300 -0.474 0.000 1.404 147 I CB -0.255 37.400 38.000 -0.575 0.000 1.071 147 I HN 0.279 nan 8.210 nan 0.000 0.419 148 I N 0.259 120.689 120.570 -0.232 0.000 2.127 148 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 148 I C 2.370 178.438 176.117 -0.081 0.000 1.075 148 I CA 1.222 62.453 61.300 -0.115 0.000 1.334 148 I CB -0.598 37.368 38.000 -0.057 0.000 1.040 148 I HN 0.112 nan 8.210 nan 0.000 0.405 149 K N 0.715 121.063 120.400 -0.087 0.000 2.063 149 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 149 K C 2.105 178.656 176.600 -0.082 0.000 1.048 149 K CA 1.456 57.712 56.287 -0.051 0.000 0.928 149 K CB -0.574 31.942 32.500 0.026 0.000 0.713 149 K HN 0.360 nan 8.250 nan 0.000 0.442 150 L N 0.474 121.603 121.223 -0.158 0.000 2.072 150 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 150 L C 2.456 179.364 176.870 0.063 0.000 1.079 150 L CA 1.046 55.830 54.840 -0.094 0.000 0.752 150 L CB -0.299 41.637 42.059 -0.204 0.000 0.906 150 L HN 0.090 nan 8.230 nan 0.000 0.436 151 E N 0.589 120.810 120.200 0.034 0.000 2.150 151 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 151 E C 1.702 178.344 176.600 0.070 0.000 0.985 151 E CA 1.057 57.515 56.400 0.098 0.000 0.814 151 E CB 0.105 29.838 29.700 0.054 0.000 0.752 151 E HN 0.391 nan 8.360 nan 0.000 0.466 152 E N -1.162 119.061 120.200 0.037 0.000 2.489 152 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 152 E C 0.637 177.265 176.600 0.047 0.000 1.057 152 E CA 0.317 56.739 56.400 0.038 0.000 0.866 152 E CB 0.203 29.918 29.700 0.024 0.000 0.916 152 E HN 0.373 nan 8.360 nan 0.000 0.500 153 G N 2.181 111.017 108.800 0.060 0.000 2.179 153 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 153 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 153 G C 0.689 175.631 174.900 0.069 0.000 1.010 153 G CA 0.590 45.736 45.100 0.078 0.000 0.736 153 G HN 0.254 nan 8.290 nan 0.000 0.513 154 K N -0.695 119.729 120.400 0.040 0.000 2.505 154 K HA 0.409 4.729 4.320 -0.000 0.000 0.192 154 K C 1.932 178.557 176.600 0.043 0.000 1.025 154 K CA 0.082 56.391 56.287 0.038 0.000 1.086 154 K CB 0.037 32.550 32.500 0.021 0.000 0.840 154 K HN 0.499 nan 8.250 nan 0.000 0.514 155 L N 0.146 121.399 121.223 0.049 0.000 2.672 155 L HA 0.215 4.555 4.340 -0.000 0.000 0.236 155 L C 0.241 177.282 176.870 0.286 0.000 1.092 155 L CA -0.283 54.607 54.840 0.083 0.000 0.887 155 L CB 0.267 42.186 42.059 -0.233 0.000 1.168 155 L HN 0.073 nan 8.230 nan 0.000 0.502 156 I N 1.506 122.226 120.570 0.250 0.000 2.664 156 I HA -0.104 4.066 4.170 -0.000 0.000 0.284 156 I C 0.850 177.079 176.117 0.188 0.000 1.154 156 I CA 0.768 62.210 61.300 0.236 0.000 1.402 156 I CB -0.134 37.970 38.000 0.174 0.000 1.395 156 I HN 0.197 nan 8.210 nan 0.000 0.545 157 N N 0.000 118.815 118.700 0.191 0.000 1.763 157 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 157 N CA 0.000 53.137 53.050 0.145 0.000 0.885 157 N CB 0.000 38.570 38.487 0.139 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667