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 1lf7_1_A DATA FIRST_RESID 10 DATA SEQUENCE ASPISTIQPK ANFDAQQFAG TWLLVAVGSA GRXXXXXXXR AEATTLHVAP DATA SEQUENCE QGTAMAVSTF RKLDGIcWQV RQLYGDTGVL GRFLLQARGA RGAVHVVVAE DATA SEQUENCE TDYQSFAVLY LERAGQLSVK LYARSLPVSD SVLSGFEQRV QEAHLTEDQI DATA SEQUENCE FYFPKYGFcE AADQFHVLDE V 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.555 177.584 -0.048 0.000 1.274 10 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 10 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 11 S N 1.488 117.148 115.700 -0.067 0.000 2.568 11 S HA 0.367 4.836 4.470 -0.001 0.000 0.282 11 S C -1.639 172.926 174.600 -0.057 0.000 1.338 11 S CA 0.132 58.289 58.200 -0.071 0.000 1.045 11 S CB 0.756 63.883 63.200 -0.122 0.000 0.873 11 S HN 0.240 nan 8.310 nan 0.000 0.516 12 P HA -0.044 nan 4.420 nan 0.000 0.216 12 P C 1.346 178.624 177.300 -0.037 0.000 1.150 12 P CA 0.739 63.831 63.100 -0.013 0.000 0.837 12 P CB 0.035 31.749 31.700 0.023 0.000 0.786 13 I N -0.613 119.929 120.570 -0.047 0.000 2.928 13 I HA -0.149 4.020 4.170 -0.001 0.000 0.266 13 I C 1.871 177.925 176.117 -0.105 0.000 1.234 13 I CA 0.865 62.126 61.300 -0.066 0.000 1.483 13 I CB -0.138 37.847 38.000 -0.024 0.000 1.097 13 I HN -0.015 nan 8.210 nan 0.000 0.455 14 S N -0.295 115.340 115.700 -0.110 0.000 2.419 14 S HA -0.191 4.278 4.470 -0.001 0.000 0.235 14 S C 1.772 176.313 174.600 -0.099 0.000 1.019 14 S CA 1.595 59.728 58.200 -0.111 0.000 0.982 14 S CB -1.089 62.048 63.200 -0.106 0.000 0.789 14 S HN 0.616 nan 8.310 nan 0.000 0.490 15 T N -0.803 113.692 114.554 -0.097 0.000 3.086 15 T HA 0.409 4.758 4.350 -0.001 0.000 0.250 15 T C 0.508 175.128 174.700 -0.133 0.000 1.074 15 T CA -0.531 61.512 62.100 -0.095 0.000 0.988 15 T CB -0.370 68.456 68.868 -0.070 0.000 0.988 15 T HN 0.229 nan 8.240 nan 0.000 0.530 16 I N 3.065 123.526 120.570 -0.183 0.000 2.471 16 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 16 I C 0.341 176.332 176.117 -0.210 0.000 1.079 16 I CA -0.411 60.715 61.300 -0.289 0.000 1.398 16 I CB 0.395 38.124 38.000 -0.452 0.000 1.403 16 I HN 0.268 nan 8.210 nan 0.000 0.530 17 Q N 8.043 127.734 119.800 -0.181 0.000 2.296 17 Q HA 0.288 4.627 4.340 -0.001 0.000 0.262 17 Q C -2.044 173.898 176.000 -0.096 0.000 0.981 17 Q CA -1.435 54.301 55.803 -0.112 0.000 0.905 17 Q CB 0.816 29.511 28.738 -0.073 0.000 1.186 17 Q HN 0.397 nan 8.270 nan 0.000 0.399 18 P HA 0.120 nan 4.420 nan 0.000 0.279 18 P C -0.466 176.823 177.300 -0.019 0.000 1.252 18 P CA -0.631 62.423 63.100 -0.076 0.000 0.811 18 P CB 0.858 32.491 31.700 -0.112 0.000 1.035 19 K N 1.694 122.097 120.400 0.005 0.000 2.472 19 K HA 0.228 4.547 4.320 -0.001 0.000 0.280 19 K C -0.117 176.558 176.600 0.125 0.000 1.028 19 K CA 0.041 56.378 56.287 0.083 0.000 1.045 19 K CB -0.756 31.839 32.500 0.157 0.000 0.902 19 K HN 0.523 nan 8.250 nan 0.000 0.478 20 A N 5.397 128.277 122.820 0.100 0.000 2.520 20 A HA 0.106 4.425 4.320 -0.001 0.000 0.245 20 A C -0.100 177.567 177.584 0.137 0.000 1.072 20 A CA 0.172 52.266 52.037 0.095 0.000 0.761 20 A CB -0.308 18.736 19.000 0.072 0.000 1.004 20 A HN 0.982 nan 8.150 nan 0.000 0.499 21 N N -0.016 118.757 118.700 0.122 0.000 2.727 21 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 21 N C -0.269 175.346 175.510 0.175 0.000 1.048 21 N CA 1.189 54.311 53.050 0.120 0.000 0.714 21 N CB -1.404 37.133 38.487 0.082 0.000 0.959 21 N HN 0.765 nan 8.380 nan 0.000 0.544 22 F N 1.698 121.708 119.950 0.101 0.000 2.604 22 F HA -0.055 4.470 4.527 -0.002 0.000 0.393 22 F C 0.762 176.664 175.800 0.169 0.000 1.043 22 F CA 0.278 58.382 58.000 0.172 0.000 1.227 22 F CB 0.422 39.475 39.000 0.089 0.000 1.016 22 F HN 0.016 nan 8.300 nan 0.000 0.556 23 D N 5.714 125.723 120.400 -0.652 0.000 2.460 23 D HA 0.343 4.982 4.640 -0.001 0.000 0.232 23 D C 0.627 176.462 176.300 -0.775 0.000 1.079 23 D CA 0.090 53.732 54.000 -0.596 0.000 0.864 23 D CB 1.497 41.992 40.800 -0.507 0.000 1.048 23 D HN 0.679 nan 8.370 nan 0.000 0.523 24 A N 3.673 126.203 122.820 -0.484 0.000 2.019 24 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 24 A C 1.859 179.425 177.584 -0.031 0.000 1.164 24 A CA 1.428 53.396 52.037 -0.115 0.000 0.644 24 A CB -0.277 18.821 19.000 0.163 0.000 0.805 24 A HN 0.542 nan 8.150 nan 0.000 0.449 25 Q N 0.014 119.745 119.800 -0.115 0.000 2.079 25 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 25 Q C 2.028 177.951 176.000 -0.127 0.000 0.974 25 Q CA 2.173 57.919 55.803 -0.095 0.000 0.840 25 Q CB -0.396 28.276 28.738 -0.111 0.000 0.898 25 Q HN 0.759 nan 8.270 nan 0.000 0.430 26 Q N -1.502 118.134 119.800 -0.272 0.000 2.245 26 Q HA -0.034 4.306 4.340 -0.001 0.000 0.201 26 Q C 1.414 177.419 176.000 0.009 0.000 0.955 26 Q CA 0.745 56.351 55.803 -0.327 0.000 0.870 26 Q CB 0.010 28.196 28.738 -0.920 0.000 0.945 26 Q HN 0.393 nan 8.270 nan 0.000 0.461 27 F N 1.038 120.998 119.950 0.017 0.000 2.710 27 F HA 0.181 4.708 4.527 -0.001 0.000 0.298 27 F C 0.923 176.938 175.800 0.358 0.000 1.137 27 F CA -0.394 57.847 58.000 0.402 0.000 1.444 27 F CB 0.193 39.439 39.000 0.410 0.000 1.111 27 F HN -0.112 nan 8.300 nan 0.000 0.580 28 A N 0.719 123.645 122.820 0.177 0.000 2.448 28 A HA 0.468 4.787 4.320 -0.001 0.000 0.239 28 A C 0.903 178.433 177.584 -0.091 0.000 1.080 28 A CA 0.660 52.732 52.037 0.058 0.000 0.779 28 A CB -0.835 18.169 19.000 0.008 0.000 1.026 28 A HN 0.899 nan 8.150 nan 0.000 0.499 29 G N -0.575 108.154 108.800 -0.118 0.000 2.384 29 G HA2 0.171 4.130 3.960 -0.001 0.000 0.204 29 G HA3 0.171 4.130 3.960 -0.001 0.000 0.204 29 G C -0.231 174.510 174.900 -0.265 0.000 1.237 29 G CA -0.205 44.745 45.100 -0.250 0.000 1.060 29 G HN 1.323 nan 8.290 nan 0.000 0.514 30 T N 0.672 115.001 114.554 -0.376 0.000 2.806 30 T HA 0.576 4.925 4.350 -0.001 0.000 0.290 30 T C -0.859 173.581 174.700 -0.432 0.000 0.966 30 T CA 0.463 62.422 62.100 -0.235 0.000 1.060 30 T CB 0.819 69.576 68.868 -0.186 0.000 0.927 30 T HN 0.497 nan 8.240 nan 0.000 0.485 31 W N 2.334 123.591 121.300 -0.072 0.000 2.915 31 W HA 0.618 5.277 4.660 -0.001 0.000 0.337 31 W C -1.043 175.506 176.519 0.049 0.000 1.102 31 W CA -0.957 56.346 57.345 -0.071 0.000 1.224 31 W CB 1.322 30.666 29.460 -0.194 0.000 1.416 31 W HN 0.333 nan 8.180 nan 0.000 0.503 32 L N 4.152 125.565 121.223 0.316 0.000 2.307 32 L HA 0.467 4.806 4.340 -0.001 0.000 0.284 32 L C -0.344 176.702 176.870 0.293 0.000 1.023 32 L CA -1.296 53.667 54.840 0.204 0.000 0.810 32 L CB 1.009 43.009 42.059 -0.099 0.000 1.231 32 L HN 0.203 nan 8.230 nan 0.000 0.423 33 L N 3.789 125.146 121.223 0.223 0.000 2.361 33 L HA 0.181 4.520 4.340 -0.001 0.000 0.278 33 L C 0.417 177.221 176.870 -0.109 0.000 1.113 33 L CA 0.575 55.299 54.840 -0.194 0.000 0.849 33 L CB 1.367 43.184 42.059 -0.402 0.000 1.155 33 L HN 0.462 nan 8.230 nan 0.000 0.452 34 V N 4.587 124.363 119.914 -0.230 0.000 2.690 34 V HA 0.554 4.673 4.120 -0.001 0.000 0.240 34 V C 0.724 176.762 176.094 -0.093 0.000 1.078 34 V CA 0.824 63.083 62.300 -0.068 0.000 1.102 34 V CB -0.206 31.558 31.823 -0.100 0.000 0.800 34 V HN 0.923 nan 8.190 nan 0.000 0.479 35 A N -0.814 121.792 122.820 -0.356 0.000 2.612 35 A HA 0.733 5.052 4.320 -0.001 0.000 0.293 35 A C -1.715 175.739 177.584 -0.216 0.000 1.075 35 A CA -0.347 51.522 52.037 -0.279 0.000 0.680 35 A CB 1.916 20.498 19.000 -0.697 0.000 1.279 35 A HN 0.020 nan 8.150 nan 0.000 0.411 36 V N 0.502 120.494 119.914 0.130 0.000 2.577 36 V HA 0.694 4.813 4.120 -0.001 0.000 0.303 36 V C 0.512 176.805 176.094 0.332 0.000 1.042 36 V CA -0.053 62.368 62.300 0.201 0.000 0.872 36 V CB 1.974 33.922 31.823 0.207 0.000 0.998 36 V HN 1.478 nan 8.190 nan 0.000 0.423 37 G N 2.008 110.972 108.800 0.273 0.000 2.347 37 G HA2 0.602 4.561 3.960 -0.001 0.000 0.314 37 G HA3 0.602 4.561 3.960 -0.001 0.000 0.314 37 G C -0.464 174.529 174.900 0.156 0.000 1.126 37 G CA -0.232 44.968 45.100 0.167 0.000 0.929 37 G HN 0.791 nan 8.290 nan 0.000 0.441 38 S N 0.696 116.539 115.700 0.238 0.000 2.537 38 S HA 0.601 5.070 4.470 -0.001 0.000 0.271 38 S C 0.620 175.345 174.600 0.208 0.000 1.148 38 S CA 0.283 58.585 58.200 0.169 0.000 0.868 38 S CB 1.543 64.802 63.200 0.098 0.000 1.115 38 S HN 1.224 nan 8.310 nan 0.000 0.461 39 A N 2.498 125.395 122.820 0.128 0.000 2.195 39 A HA 0.541 4.860 4.320 -0.001 0.000 0.210 39 A C 1.192 178.830 177.584 0.089 0.000 1.165 39 A CA 0.615 52.723 52.037 0.119 0.000 0.806 39 A CB -0.825 18.224 19.000 0.083 0.000 0.847 39 A HN 1.142 nan 8.150 nan 0.000 0.482 40 G N -0.633 108.198 108.800 0.052 0.000 2.636 40 G HA2 0.390 4.349 3.960 -0.001 0.000 0.246 40 G HA3 0.390 4.349 3.960 -0.001 0.000 0.246 40 G C 0.317 175.205 174.900 -0.020 0.000 1.216 40 G CA 0.303 45.409 45.100 0.010 0.000 0.854 40 G HN 0.814 nan 8.290 nan 0.000 0.572 50 A N 3.750 126.425 122.820 -0.241 0.000 2.566 50 A HA 0.125 4.444 4.320 -0.001 0.000 0.245 50 A C -0.279 177.226 177.584 -0.132 0.000 1.056 50 A CA 0.529 52.316 52.037 -0.416 0.000 0.757 50 A CB 0.136 18.528 19.000 -1.014 0.000 0.979 50 A HN 0.707 nan 8.150 nan 0.000 0.508 51 E N 1.415 121.656 120.200 0.069 0.000 2.214 51 E HA 0.508 4.857 4.350 -0.001 0.000 0.274 51 E C 0.061 176.754 176.600 0.155 0.000 0.977 51 E CA -0.676 55.781 56.400 0.094 0.000 0.827 51 E CB 1.614 31.373 29.700 0.098 0.000 1.130 51 E HN 0.807 nan 8.360 nan 0.000 0.394 52 A N 2.400 125.208 122.820 -0.019 0.000 2.537 52 A HA 0.154 4.473 4.320 -0.001 0.000 0.260 52 A C -0.198 177.406 177.584 0.034 0.000 1.082 52 A CA 0.274 52.158 52.037 -0.255 0.000 0.765 52 A CB -0.205 18.426 19.000 -0.615 0.000 1.019 52 A HN 0.471 nan 8.150 nan 0.000 0.507 53 T N 2.932 117.615 114.554 0.214 0.000 2.812 53 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 53 T C -0.242 174.723 174.700 0.442 0.000 0.990 53 T CA -0.218 62.062 62.100 0.299 0.000 0.960 53 T CB 1.431 70.389 68.868 0.151 0.000 0.948 53 T HN 0.602 nan 8.240 nan 0.000 0.438 54 T N 3.767 118.557 114.554 0.394 0.000 2.841 54 T HA 0.629 4.978 4.350 -0.001 0.000 0.283 54 T C -0.865 174.021 174.700 0.309 0.000 1.000 54 T CA -0.625 61.673 62.100 0.331 0.000 0.977 54 T CB 1.070 70.086 68.868 0.247 0.000 0.979 54 T HN 0.174 nan 8.240 nan 0.000 0.446 55 L N 3.242 124.644 121.223 0.297 0.000 2.334 55 L HA 0.523 4.862 4.340 -0.001 0.000 0.276 55 L C -0.521 176.587 176.870 0.396 0.000 1.014 55 L CA -0.589 54.408 54.840 0.262 0.000 0.815 55 L CB 1.239 43.382 42.059 0.141 0.000 1.268 55 L HN 0.605 nan 8.230 nan 0.000 0.428 56 H N 1.972 121.154 119.070 0.187 0.000 2.638 56 H HA 0.629 5.184 4.556 -0.002 0.000 0.317 56 H C -0.952 174.411 175.328 0.058 0.000 1.006 56 H CA -0.643 55.485 56.048 0.133 0.000 1.222 56 H CB 1.508 31.415 29.762 0.242 0.000 1.419 56 H HN 0.199 nan 8.280 nan 0.000 0.489 57 V N 2.153 122.142 119.914 0.125 0.000 2.513 57 V HA 0.828 4.947 4.120 -0.001 0.000 0.299 57 V C 0.035 176.157 176.094 0.046 0.000 1.035 57 V CA -0.810 61.526 62.300 0.061 0.000 0.889 57 V CB 1.645 33.534 31.823 0.110 0.000 0.988 57 V HN 0.916 nan 8.190 nan 0.000 0.440 58 A N 5.918 128.756 122.820 0.031 0.000 2.427 58 A HA 0.894 5.213 4.320 -0.001 0.000 0.298 58 A C -3.106 174.501 177.584 0.038 0.000 1.036 58 A CA -1.726 50.328 52.037 0.029 0.000 0.701 58 A CB 1.938 20.950 19.000 0.020 0.000 1.250 58 A HN 0.621 nan 8.150 nan 0.000 0.412 59 P HA 0.260 nan 4.420 nan 0.000 0.268 59 P C -0.789 176.542 177.300 0.053 0.000 1.205 59 P CA 0.173 63.313 63.100 0.067 0.000 0.771 59 P CB 0.508 32.242 31.700 0.057 0.000 0.858 60 Q N 2.222 122.064 119.800 0.069 0.000 2.786 60 Q HA 0.444 4.783 4.340 -0.001 0.000 0.240 60 Q C 0.428 176.472 176.000 0.073 0.000 0.928 60 Q CA -0.152 55.686 55.803 0.058 0.000 0.721 60 Q CB 0.277 29.046 28.738 0.052 0.000 1.318 60 Q HN 0.724 nan 8.270 nan 0.000 0.474 61 G N 1.509 110.346 108.800 0.061 0.000 2.561 61 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.289 61 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.289 61 G C 0.569 175.523 174.900 0.089 0.000 1.169 61 G CA 0.600 45.738 45.100 0.063 0.000 0.980 61 G HN 0.860 nan 8.290 nan 0.000 0.550 62 T N -0.691 113.925 114.554 0.104 0.000 3.086 62 T HA 0.708 5.058 4.350 -0.001 0.000 0.250 62 T C 0.927 175.767 174.700 0.234 0.000 1.074 62 T CA 1.381 63.565 62.100 0.138 0.000 0.988 62 T CB 0.191 69.117 68.868 0.097 0.000 0.988 62 T HN 1.911 nan 8.240 nan 0.000 0.530 63 A N 1.394 124.346 122.820 0.220 0.000 2.352 63 A HA 0.902 5.222 4.320 -0.001 0.000 0.299 63 A C -0.351 177.352 177.584 0.199 0.000 1.160 63 A CA -1.129 51.080 52.037 0.288 0.000 0.933 63 A CB 0.958 20.080 19.000 0.204 0.000 1.387 63 A HN 0.441 nan 8.150 nan 0.000 0.487 64 M N 0.413 120.067 119.600 0.089 0.000 2.263 64 M HA 0.491 4.970 4.480 -0.001 0.000 0.295 64 M C -0.399 175.854 176.300 -0.078 0.000 1.028 64 M CA -0.405 54.874 55.300 -0.035 0.000 0.921 64 M CB 2.016 34.491 32.600 -0.209 0.000 1.601 64 M HN 0.764 nan 8.290 nan 0.000 0.440 65 A N 3.359 126.153 122.820 -0.044 0.000 2.362 65 A HA 0.657 4.977 4.320 -0.001 0.000 0.276 65 A C -0.417 177.099 177.584 -0.113 0.000 1.153 65 A CA -0.441 51.567 52.037 -0.047 0.000 0.813 65 A CB 0.304 19.302 19.000 -0.002 0.000 1.081 65 A HN 0.641 nan 8.150 nan 0.000 0.507 66 V N 2.747 122.557 119.914 -0.174 0.000 2.483 66 V HA 0.411 4.530 4.120 -0.001 0.000 0.297 66 V C 0.147 176.169 176.094 -0.119 0.000 1.027 66 V CA -0.390 61.776 62.300 -0.224 0.000 0.855 66 V CB 1.711 33.189 31.823 -0.575 0.000 0.995 66 V HN 0.845 nan 8.190 nan 0.000 0.424 67 S N 2.900 118.566 115.700 -0.056 0.000 2.437 67 S HA 0.604 5.073 4.470 -0.001 0.000 0.305 67 S C 0.019 174.497 174.600 -0.204 0.000 1.109 67 S CA -0.363 57.743 58.200 -0.157 0.000 1.099 67 S CB 1.355 64.490 63.200 -0.109 0.000 1.004 67 S HN 0.796 nan 8.310 nan 0.000 0.475 68 T N 4.232 118.605 114.554 -0.301 0.000 2.779 68 T HA 0.544 4.893 4.350 -0.001 0.000 0.280 68 T C -0.919 173.582 174.700 -0.330 0.000 0.987 68 T CA -0.246 61.761 62.100 -0.155 0.000 0.966 68 T CB 0.213 69.066 68.868 -0.025 0.000 0.933 68 T HN 0.338 nan 8.240 nan 0.000 0.442 69 F N 2.595 122.559 119.950 0.023 0.000 2.444 69 F HA 0.569 5.096 4.527 -0.002 0.000 0.342 69 F C 0.852 176.722 175.800 0.117 0.000 1.121 69 F CA -1.022 57.010 58.000 0.053 0.000 0.997 69 F CB 1.383 40.367 39.000 -0.028 0.000 1.130 69 F HN 0.187 nan 8.300 nan 0.000 0.454 70 R N 1.637 122.315 120.500 0.297 0.000 2.599 70 R HA 0.467 4.807 4.340 -0.001 0.000 0.295 70 R C -1.018 175.450 176.300 0.279 0.000 0.963 70 R CA -1.363 54.886 56.100 0.248 0.000 0.883 70 R CB 2.270 32.677 30.300 0.178 0.000 1.171 70 R HN 0.295 nan 8.270 nan 0.000 0.450 71 K N 2.999 123.518 120.400 0.199 0.000 2.248 71 K HA 0.316 4.635 4.320 -0.001 0.000 0.281 71 K C -1.453 175.244 176.600 0.163 0.000 1.054 71 K CA -0.467 55.926 56.287 0.176 0.000 0.903 71 K CB 0.670 33.226 32.500 0.093 0.000 1.077 71 K HN 0.374 nan 8.250 nan 0.000 0.474 72 L N 4.540 125.904 121.223 0.236 0.000 2.441 72 L HA 0.403 4.742 4.340 -0.001 0.000 0.270 72 L C -1.160 175.823 176.870 0.189 0.000 0.973 72 L CA 0.304 55.252 54.840 0.181 0.000 0.842 72 L CB 1.474 43.617 42.059 0.139 0.000 1.239 72 L HN 0.853 nan 8.230 nan 0.000 0.406 73 D N 4.612 125.077 120.400 0.109 0.000 2.686 73 D HA -0.199 4.441 4.640 -0.001 0.000 0.235 73 D C 1.132 177.477 176.300 0.075 0.000 1.160 73 D CA 1.556 55.608 54.000 0.087 0.000 0.645 73 D CB -1.015 39.845 40.800 0.100 0.000 1.039 73 D HN 1.279 nan 8.370 nan 0.000 0.423 74 G N -1.301 107.536 108.800 0.062 0.000 2.184 74 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.264 74 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.264 74 G C 0.285 175.190 174.900 0.008 0.000 0.975 74 G CA 0.468 45.588 45.100 0.033 0.000 0.642 74 G HN 0.489 nan 8.290 nan 0.000 0.536 75 I N 0.307 120.892 120.570 0.024 0.000 2.493 75 I HA 0.479 4.648 4.170 -0.001 0.000 0.298 75 I C 0.545 176.628 176.117 -0.057 0.000 0.998 75 I CA -1.415 59.813 61.300 -0.119 0.000 1.137 75 I CB 1.343 39.173 38.000 -0.283 0.000 1.310 75 I HN 0.148 nan 8.210 nan 0.000 0.445 76 c N 6.543 125.044 118.600 -0.165 0.000 2.307 76 c HA 0.538 5.107 4.570 -0.001 0.000 0.340 76 c C -0.738 173.312 174.090 -0.066 0.000 1.275 76 c CA -0.396 55.943 56.329 0.016 0.000 1.811 76 c CB -0.612 41.939 42.510 0.069 0.000 2.372 76 c HN 0.690 nan 8.230 nan 0.000 0.531 77 W N 4.174 125.536 121.300 0.103 0.000 2.587 77 W HA 0.554 5.213 4.660 -0.002 0.000 0.324 77 W C -0.049 176.490 176.519 0.034 0.000 1.040 77 W CA -0.288 57.122 57.345 0.107 0.000 1.222 77 W CB 0.829 30.345 29.460 0.093 0.000 1.381 77 W HN 0.583 nan 8.180 nan 0.000 0.483 78 Q N 2.039 121.936 119.800 0.163 0.000 2.342 78 Q HA 0.727 5.066 4.340 -0.001 0.000 0.267 78 Q C -1.678 174.254 176.000 -0.113 0.000 1.038 78 Q CA -0.630 55.048 55.803 -0.208 0.000 0.832 78 Q CB 2.129 30.647 28.738 -0.367 0.000 1.323 78 Q HN 0.418 nan 8.270 nan 0.000 0.448 79 V N 4.135 123.926 119.914 -0.205 0.000 2.531 79 V HA 0.503 4.622 4.120 -0.001 0.000 0.301 79 V C -0.695 175.318 176.094 -0.135 0.000 1.034 79 V CA -0.747 61.496 62.300 -0.096 0.000 0.865 79 V CB 1.806 33.606 31.823 -0.038 0.000 0.995 79 V HN 0.779 nan 8.190 nan 0.000 0.424 80 R N 3.925 124.377 120.500 -0.081 0.000 2.294 80 R HA 0.703 5.042 4.340 -0.001 0.000 0.319 80 R C -0.679 175.611 176.300 -0.017 0.000 0.984 80 R CA -0.462 55.600 56.100 -0.062 0.000 0.861 80 R CB 1.632 31.908 30.300 -0.041 0.000 1.104 80 R HN 0.713 nan 8.270 nan 0.000 0.451 81 Q N 1.510 121.307 119.800 -0.005 0.000 2.544 81 Q HA 0.505 4.844 4.340 -0.001 0.000 0.291 81 Q C -1.571 174.466 176.000 0.061 0.000 1.068 81 Q CA -1.237 54.597 55.803 0.051 0.000 0.785 81 Q CB 2.501 31.311 28.738 0.120 0.000 1.481 81 Q HN 0.224 nan 8.270 nan 0.000 0.430 82 L N 1.077 122.371 121.223 0.118 0.000 2.376 82 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 82 L C -1.881 175.144 176.870 0.258 0.000 0.987 82 L CA -0.387 54.530 54.840 0.129 0.000 0.828 82 L CB 1.064 43.174 42.059 0.085 0.000 1.249 82 L HN 0.490 nan 8.230 nan 0.000 0.409 83 Y N 4.082 124.354 120.300 -0.046 0.000 2.595 83 Y HA 0.523 5.072 4.550 -0.002 0.000 0.347 83 Y C 1.067 177.041 175.900 0.122 0.000 1.025 83 Y CA -0.846 57.224 58.100 -0.051 0.000 1.295 83 Y CB 0.811 39.065 38.460 -0.342 0.000 1.147 83 Y HN 0.700 nan 8.280 nan 0.000 0.515 84 G N 2.165 111.116 108.800 0.252 0.000 2.483 84 G HA2 0.128 4.087 3.960 -0.001 0.000 0.248 84 G HA3 0.128 4.087 3.960 -0.001 0.000 0.248 84 G C -0.620 174.452 174.900 0.286 0.000 1.248 84 G CA -0.554 44.681 45.100 0.224 0.000 0.838 84 G HN 0.553 nan 8.290 nan 0.000 0.566 85 D N 0.040 120.563 120.400 0.205 0.000 2.343 85 D HA 0.196 4.836 4.640 -0.001 0.000 0.255 85 D C 1.567 177.837 176.300 -0.050 0.000 1.187 85 D CA -0.081 53.930 54.000 0.018 0.000 0.875 85 D CB 0.894 41.723 40.800 0.047 0.000 1.136 85 D HN 0.267 nan 8.370 nan 0.000 0.469 86 T N 0.947 115.421 114.554 -0.134 0.000 3.188 86 T HA 0.457 4.807 4.350 -0.001 0.000 0.250 86 T C 1.257 175.910 174.700 -0.079 0.000 1.077 86 T CA 0.215 62.270 62.100 -0.074 0.000 0.967 86 T CB 0.117 68.961 68.868 -0.039 0.000 1.006 86 T HN 0.600 nan 8.240 nan 0.000 0.552 87 G N 0.933 109.672 108.800 -0.101 0.000 2.882 87 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.198 87 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.198 87 G C -0.202 174.642 174.900 -0.094 0.000 1.977 87 G CA -0.359 44.696 45.100 -0.075 0.000 1.541 87 G HN 0.574 nan 8.290 nan 0.000 0.567 88 V N 3.706 123.551 119.914 -0.116 0.000 2.555 88 V HA 0.416 4.535 4.120 -0.001 0.000 0.286 88 V C 1.310 177.303 176.094 -0.169 0.000 1.044 88 V CA -0.298 61.935 62.300 -0.112 0.000 1.026 88 V CB 1.163 32.923 31.823 -0.104 0.000 0.981 88 V HN 0.489 nan 8.190 nan 0.000 0.480 89 L N 5.026 126.193 121.223 -0.092 0.000 2.601 89 L HA 0.271 4.610 4.340 -0.001 0.000 0.277 89 L C 1.465 178.255 176.870 -0.135 0.000 1.219 89 L CA 1.275 56.085 54.840 -0.049 0.000 0.915 89 L CB -0.319 41.797 42.059 0.096 0.000 1.160 89 L HN 1.047 nan 8.230 nan 0.000 0.494 90 G N 2.788 111.365 108.800 -0.371 0.000 2.194 90 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.236 90 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.236 90 G C 0.298 174.791 174.900 -0.679 0.000 0.987 90 G CA -0.439 44.281 45.100 -0.633 0.000 0.635 90 G HN 0.566 nan 8.290 nan 0.000 0.520 91 R N -0.280 119.750 120.500 -0.785 0.000 2.338 91 R HA 0.714 5.053 4.340 -0.001 0.000 0.317 91 R C -0.831 174.960 176.300 -0.849 0.000 0.968 91 R CA -0.341 55.428 56.100 -0.552 0.000 0.849 91 R CB 0.843 30.967 30.300 -0.293 0.000 1.128 91 R HN 0.140 nan 8.270 nan 0.000 0.448 92 F N 1.521 121.403 119.950 -0.112 0.000 2.640 92 F HA 0.541 5.068 4.527 0.000 0.000 0.324 92 F C -0.679 175.009 175.800 -0.187 0.000 1.077 92 F CA -1.267 56.661 58.000 -0.119 0.000 0.965 92 F CB 1.435 40.366 39.000 -0.115 0.000 1.351 92 F HN 0.200 nan 8.300 nan 0.000 0.487 93 L N 2.292 123.513 121.223 -0.004 0.000 2.436 93 L HA 0.689 5.028 4.340 -0.001 0.000 0.268 93 L C -1.935 174.821 176.870 -0.190 0.000 0.974 93 L CA -0.712 53.999 54.840 -0.215 0.000 0.826 93 L CB 1.740 43.663 42.059 -0.226 0.000 1.291 93 L HN 0.550 nan 8.230 nan 0.000 0.406 94 L N 4.746 125.809 121.223 -0.268 0.000 2.280 94 L HA 0.503 4.842 4.340 -0.001 0.000 0.287 94 L C -0.117 176.675 176.870 -0.129 0.000 1.023 94 L CA 0.016 54.744 54.840 -0.186 0.000 0.819 94 L CB 0.936 42.852 42.059 -0.239 0.000 1.212 94 L HN 0.628 nan 8.230 nan 0.000 0.420 95 Q N 3.115 122.873 119.800 -0.069 0.000 2.369 95 Q HA 0.242 4.581 4.340 -0.001 0.000 0.295 95 Q C -0.318 175.657 176.000 -0.042 0.000 1.075 95 Q CA 0.512 56.285 55.803 -0.050 0.000 0.941 95 Q CB 0.778 29.504 28.738 -0.019 0.000 1.260 95 Q HN 0.787 nan 8.270 nan 0.000 0.417 96 A N 3.085 125.884 122.820 -0.035 0.000 2.249 96 A HA 0.677 4.996 4.320 -0.001 0.000 0.314 96 A C -0.243 177.334 177.584 -0.012 0.000 1.290 96 A CA -0.347 51.675 52.037 -0.023 0.000 0.893 96 A CB 0.573 19.560 19.000 -0.021 0.000 1.165 96 A HN 0.566 nan 8.150 nan 0.000 0.530 97 R N 1.472 121.967 120.500 -0.008 0.000 2.907 97 R HA 0.484 4.823 4.340 -0.001 0.000 0.246 97 R C 0.657 176.956 176.300 -0.002 0.000 1.082 97 R CA 0.942 57.040 56.100 -0.003 0.000 1.003 97 R CB 0.197 30.497 30.300 -0.001 0.000 1.261 97 R HN 2.107 nan 8.270 nan 0.000 0.474 98 G N 2.190 110.990 108.800 -0.001 0.000 2.855 98 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.231 98 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.231 98 G C 0.838 175.736 174.900 -0.003 0.000 1.242 98 G CA 0.966 46.066 45.100 -0.000 0.000 0.789 98 G HN 1.167 nan 8.290 nan 0.000 0.517 99 A N 0.064 122.881 122.820 -0.005 0.000 2.478 99 A HA 0.750 5.069 4.320 -0.001 0.000 0.210 99 A C 1.413 178.992 177.584 -0.008 0.000 1.728 99 A CA 2.372 54.404 52.037 -0.008 0.000 0.622 99 A CB -0.059 18.936 19.000 -0.008 0.000 1.231 99 A HN 0.998 nan 8.150 nan 0.000 0.497 100 R N -2.877 117.618 120.500 -0.009 0.000 3.212 100 R HA 0.541 4.880 4.340 -0.001 0.000 0.240 100 R C 0.570 176.865 176.300 -0.008 0.000 1.470 100 R CA 0.125 56.221 56.100 -0.008 0.000 1.041 100 R CB 0.093 30.388 30.300 -0.008 0.000 1.494 100 R HN 0.667 nan 8.270 nan 0.000 0.502 101 G N -0.335 108.462 108.800 -0.004 0.000 2.631 101 G HA2 0.399 4.358 3.960 -0.001 0.000 0.271 101 G HA3 0.399 4.358 3.960 -0.001 0.000 0.271 101 G C -0.719 174.173 174.900 -0.013 0.000 1.302 101 G CA -0.056 45.043 45.100 -0.003 0.000 1.002 101 G HN 0.665 nan 8.290 nan 0.000 0.519 102 A N -1.483 121.328 122.820 -0.014 0.000 2.462 102 A HA 0.492 4.811 4.320 -0.001 0.000 0.243 102 A C -0.157 177.393 177.584 -0.056 0.000 1.076 102 A CA -0.086 51.917 52.037 -0.057 0.000 0.773 102 A CB 0.534 19.496 19.000 -0.063 0.000 1.010 102 A HN 0.865 nan 8.150 nan 0.000 0.493 103 V N 4.487 124.320 119.914 -0.135 0.000 2.444 103 V HA 0.287 4.406 4.120 -0.001 0.000 0.294 103 V C -0.253 175.709 176.094 -0.220 0.000 1.022 103 V CA -0.581 61.656 62.300 -0.105 0.000 0.850 103 V CB 1.249 33.014 31.823 -0.098 0.000 0.992 103 V HN 0.940 nan 8.190 nan 0.000 0.426 104 H N 3.011 122.043 119.070 -0.064 0.000 2.487 104 H HA 0.660 5.215 4.556 -0.002 0.000 0.333 104 H C -0.819 174.469 175.328 -0.067 0.000 1.114 104 H CA -0.269 55.740 56.048 -0.065 0.000 1.310 104 H CB 2.364 32.100 29.762 -0.044 0.000 1.462 104 H HN 0.393 nan 8.280 nan 0.000 0.516 105 V N 3.543 123.463 119.914 0.010 0.000 2.789 105 V HA 0.296 4.415 4.120 -0.001 0.000 0.311 105 V C -0.302 175.835 176.094 0.071 0.000 1.073 105 V CA -0.784 61.519 62.300 0.005 0.000 0.921 105 V CB 2.361 34.084 31.823 -0.167 0.000 1.009 105 V HN 0.448 nan 8.190 nan 0.000 0.426 106 V N 4.045 124.004 119.914 0.076 0.000 2.623 106 V HA 0.391 4.510 4.120 -0.001 0.000 0.304 106 V C -0.393 175.707 176.094 0.010 0.000 1.054 106 V CA -0.676 61.634 62.300 0.017 0.000 0.882 106 V CB 2.262 34.076 31.823 -0.015 0.000 1.002 106 V HN 0.606 nan 8.190 nan 0.000 0.424 107 V N 4.792 124.613 119.914 -0.154 0.000 2.356 107 V HA 0.340 4.459 4.120 -0.001 0.000 0.258 107 V C 1.149 177.171 176.094 -0.121 0.000 1.065 107 V CA 0.731 62.882 62.300 -0.249 0.000 0.935 107 V CB 0.591 31.981 31.823 -0.722 0.000 1.061 107 V HN 1.075 nan 8.190 nan 0.000 0.484 108 A N 4.682 127.534 122.820 0.054 0.000 1.861 108 A HA 0.172 4.491 4.320 -0.001 0.000 0.212 108 A C 0.812 178.449 177.584 0.089 0.000 1.199 108 A CA 0.626 52.715 52.037 0.087 0.000 0.613 108 A CB 0.156 19.295 19.000 0.231 0.000 0.846 108 A HN 0.705 nan 8.150 nan 0.000 0.446 109 E N -1.512 118.765 120.200 0.129 0.000 2.292 109 E HA 0.562 4.912 4.350 -0.001 0.000 0.272 109 E C -1.329 175.237 176.600 -0.057 0.000 0.881 109 E CA -0.432 56.044 56.400 0.127 0.000 0.754 109 E CB 2.133 32.023 29.700 0.316 0.000 1.201 109 E HN 0.142 nan 8.360 nan 0.000 0.425 110 T N 0.694 115.064 114.554 -0.308 0.000 3.003 110 T HA 0.117 4.466 4.350 -0.001 0.000 0.354 110 T C -1.439 172.842 174.700 -0.698 0.000 1.651 110 T CA -0.628 61.016 62.100 -0.761 0.000 1.103 110 T CB 1.033 69.639 68.868 -0.436 0.000 1.450 110 T HN 0.604 nan 8.240 nan 0.000 0.484 111 D N 1.788 121.767 120.400 -0.702 0.000 2.395 111 D HA 0.138 4.777 4.640 -0.001 0.000 0.213 111 D C 0.937 177.243 176.300 0.010 0.000 1.110 111 D CA -0.030 53.846 54.000 -0.206 0.000 0.835 111 D CB -0.402 40.435 40.800 0.062 0.000 0.965 111 D HN 0.770 nan 8.370 nan 0.000 0.505 112 Y N 0.115 120.485 120.300 0.117 0.000 3.300 112 Y HA -0.412 4.136 4.550 -0.002 0.000 0.453 112 Y C 1.678 177.634 175.900 0.093 0.000 1.180 112 Y CA 1.995 60.239 58.100 0.240 0.000 2.522 112 Y CB -1.415 37.129 38.460 0.141 0.000 0.854 112 Y HN 0.162 nan 8.280 nan 0.000 0.511 113 Q N -0.484 119.422 119.800 0.176 0.000 2.402 113 Q HA 0.081 4.420 4.340 -0.001 0.000 0.206 113 Q C 1.846 177.846 176.000 -0.001 0.000 0.919 113 Q CA 1.081 56.905 55.803 0.035 0.000 0.923 113 Q CB 0.499 29.274 28.738 0.062 0.000 1.048 113 Q HN 0.647 nan 8.270 nan 0.000 0.515 114 S N -1.022 114.750 115.700 0.119 0.000 2.917 114 S HA 0.187 4.656 4.470 -0.001 0.000 0.269 114 S C -0.004 174.846 174.600 0.416 0.000 1.072 114 S CA -0.625 57.690 58.200 0.191 0.000 0.967 114 S CB 0.217 63.560 63.200 0.239 0.000 0.906 114 S HN 0.315 nan 8.310 nan 0.000 0.463 115 F N 0.840 121.017 119.950 0.378 0.000 2.662 115 F HA 0.956 5.482 4.527 -0.001 0.000 0.312 115 F C -1.190 174.784 175.800 0.290 0.000 1.113 115 F CA -0.932 57.298 58.000 0.383 0.000 0.951 115 F CB 1.267 40.380 39.000 0.188 0.000 1.344 115 F HN 0.292 nan 8.300 nan 0.000 0.462 116 A N 1.664 124.531 122.820 0.078 0.000 2.488 116 A HA 0.698 5.017 4.320 -0.001 0.000 0.295 116 A C -2.200 175.483 177.584 0.165 0.000 1.045 116 A CA -0.749 51.202 52.037 -0.143 0.000 0.703 116 A CB 1.553 20.250 19.000 -0.506 0.000 1.271 116 A HN 0.957 nan 8.150 nan 0.000 0.400 117 V N 3.230 123.264 119.914 0.200 0.000 2.357 117 V HA 0.508 4.627 4.120 -0.001 0.000 0.284 117 V C -0.788 175.398 176.094 0.153 0.000 1.018 117 V CA -0.317 62.113 62.300 0.218 0.000 0.841 117 V CB 0.937 32.951 31.823 0.320 0.000 0.991 117 V HN 0.735 nan 8.190 nan 0.000 0.437 118 L N 5.321 126.612 121.223 0.112 0.000 2.334 118 L HA 0.628 4.967 4.340 -0.001 0.000 0.273 118 L C -0.819 176.066 176.870 0.025 0.000 1.013 118 L CA -0.354 54.560 54.840 0.125 0.000 0.816 118 L CB 1.705 43.860 42.059 0.161 0.000 1.278 118 L HN 0.459 nan 8.230 nan 0.000 0.431 119 Y N 2.818 123.156 120.300 0.062 0.000 2.409 119 Y HA 0.727 5.277 4.550 -0.001 0.000 0.339 119 Y C -0.621 175.303 175.900 0.039 0.000 1.033 119 Y CA -0.713 57.420 58.100 0.054 0.000 1.094 119 Y CB 1.675 40.153 38.460 0.029 0.000 1.210 119 Y HN 0.266 nan 8.280 nan 0.000 0.456 120 L N 2.284 123.606 121.223 0.165 0.000 2.388 120 L HA 0.520 4.859 4.340 -0.001 0.000 0.264 120 L C -0.711 176.220 176.870 0.101 0.000 0.998 120 L CA -0.839 54.062 54.840 0.102 0.000 0.817 120 L CB 2.339 44.431 42.059 0.055 0.000 1.338 120 L HN 0.590 nan 8.230 nan 0.000 0.414 121 E N 2.591 122.846 120.200 0.093 0.000 2.218 121 E HA 0.606 4.955 4.350 -0.001 0.000 0.263 121 E C -1.328 175.320 176.600 0.080 0.000 0.879 121 E CA -0.741 55.710 56.400 0.085 0.000 0.762 121 E CB 1.279 31.025 29.700 0.076 0.000 1.166 121 E HN 0.485 nan 8.360 nan 0.000 0.415 122 R N 2.781 123.314 120.500 0.055 0.000 2.532 122 R HA 0.517 4.856 4.340 -0.001 0.000 0.297 122 R C -0.403 175.918 176.300 0.035 0.000 0.984 122 R CA -0.263 55.862 56.100 0.041 0.000 0.884 122 R CB 1.894 32.207 30.300 0.022 0.000 1.182 122 R HN 0.689 nan 8.270 nan 0.000 0.442 123 A N 1.873 124.714 122.820 0.035 0.000 2.783 123 A HA -0.213 4.107 4.320 -0.001 0.000 0.292 123 A C 1.245 178.842 177.584 0.022 0.000 1.495 123 A CA 1.376 53.427 52.037 0.024 0.000 0.787 123 A CB -2.012 16.998 19.000 0.016 0.000 1.017 123 A HN 1.513 nan 8.150 nan 0.000 0.516 124 G N -2.934 105.881 108.800 0.025 0.000 2.184 124 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 124 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 124 G C -0.101 174.812 174.900 0.023 0.000 0.975 124 G CA 0.837 45.946 45.100 0.015 0.000 0.642 124 G HN 1.411 nan 8.290 nan 0.000 0.536 125 Q N -0.255 119.564 119.800 0.032 0.000 2.290 125 Q HA 0.664 5.004 4.340 -0.001 0.000 0.259 125 Q C -0.137 175.896 176.000 0.056 0.000 0.941 125 Q CA -0.776 55.051 55.803 0.041 0.000 0.912 125 Q CB 2.057 30.817 28.738 0.036 0.000 1.244 125 Q HN 0.380 nan 8.270 nan 0.000 0.441 126 L N 2.343 123.609 121.223 0.071 0.000 2.292 126 L HA 0.431 4.770 4.340 -0.001 0.000 0.284 126 L C -0.337 176.593 176.870 0.100 0.000 1.065 126 L CA 0.260 55.160 54.840 0.100 0.000 0.806 126 L CB 1.106 43.240 42.059 0.126 0.000 1.175 126 L HN 0.739 nan 8.230 nan 0.000 0.431 127 S N 3.497 119.256 115.700 0.097 0.000 2.632 127 S HA 0.915 5.384 4.470 -0.001 0.000 0.289 127 S C -1.014 173.588 174.600 0.004 0.000 1.115 127 S CA -0.822 57.415 58.200 0.060 0.000 0.889 127 S CB 1.853 65.085 63.200 0.053 0.000 1.116 127 S HN 0.418 nan 8.310 nan 0.000 0.486 128 V N 1.138 121.018 119.914 -0.056 0.000 2.656 128 V HA 0.608 4.727 4.120 -0.001 0.000 0.307 128 V C -0.663 175.457 176.094 0.044 0.000 1.051 128 V CA -0.750 61.426 62.300 -0.207 0.000 0.893 128 V CB 1.640 33.224 31.823 -0.398 0.000 0.999 128 V HN 0.942 nan 8.190 nan 0.000 0.426 129 K N 3.463 123.857 120.400 -0.009 0.000 2.371 129 K HA 0.723 5.042 4.320 -0.001 0.000 0.251 129 K C -1.540 174.887 176.600 -0.288 0.000 0.934 129 K CA -0.893 55.307 56.287 -0.146 0.000 0.798 129 K CB 2.852 35.228 32.500 -0.206 0.000 1.204 129 K HN 0.479 nan 8.250 nan 0.000 0.427 130 L N 3.137 123.924 121.223 -0.726 0.000 2.313 130 L HA 0.463 4.802 4.340 -0.001 0.000 0.283 130 L C -1.697 174.836 176.870 -0.561 0.000 1.013 130 L CA -0.226 54.200 54.840 -0.690 0.000 0.816 130 L CB 0.522 41.812 42.059 -1.280 0.000 1.236 130 L HN 0.489 nan 8.230 nan 0.000 0.419 131 Y N 3.509 123.739 120.300 -0.116 0.000 2.524 131 Y HA 0.856 5.405 4.550 -0.001 0.000 0.344 131 Y C 0.142 176.182 175.900 0.234 0.000 1.012 131 Y CA -0.492 57.620 58.100 0.020 0.000 1.068 131 Y CB 2.198 40.613 38.460 -0.075 0.000 1.249 131 Y HN 0.758 nan 8.280 nan 0.000 0.468 132 A N 1.688 124.804 122.820 0.494 0.000 2.498 132 A HA 0.640 4.959 4.320 -0.001 0.000 0.298 132 A C 0.241 177.977 177.584 0.253 0.000 1.075 132 A CA -0.898 51.384 52.037 0.407 0.000 0.714 132 A CB 1.623 20.740 19.000 0.195 0.000 1.299 132 A HN 0.766 nan 8.150 nan 0.000 0.407 133 R N 0.413 120.910 120.500 -0.004 0.000 2.153 133 R HA 0.065 4.404 4.340 -0.001 0.000 0.218 133 R C 0.439 176.621 176.300 -0.197 0.000 1.072 133 R CA 1.507 57.409 56.100 -0.329 0.000 0.990 133 R CB -0.401 29.639 30.300 -0.435 0.000 0.889 133 R HN 0.996 nan 8.270 nan 0.000 0.452 134 S N -1.189 114.454 115.700 -0.095 0.000 2.587 134 S HA 0.509 4.978 4.470 -0.001 0.000 0.269 134 S C -0.790 173.783 174.600 -0.045 0.000 1.154 134 S CA -1.050 57.090 58.200 -0.099 0.000 0.824 134 S CB 1.517 64.660 63.200 -0.094 0.000 1.118 134 S HN -0.002 nan 8.310 nan 0.000 0.462 135 L N 1.939 123.129 121.223 -0.055 0.000 2.331 135 L HA 0.673 5.012 4.340 -0.001 0.000 0.275 135 L C -1.755 175.108 176.870 -0.011 0.000 1.022 135 L CA -1.762 53.067 54.840 -0.018 0.000 0.812 135 L CB 1.060 43.105 42.059 -0.022 0.000 1.257 135 L HN 0.687 nan 8.230 nan 0.000 0.435 136 P HA 0.283 nan 4.420 nan 0.000 0.276 136 P C -0.768 176.552 177.300 0.033 0.000 1.252 136 P CA -0.443 62.668 63.100 0.018 0.000 0.802 136 P CB 1.439 33.150 31.700 0.017 0.000 1.035 137 V N 1.133 121.075 119.914 0.047 0.000 2.732 137 V HA 0.156 4.276 4.120 -0.001 0.000 0.297 137 V C 1.211 177.330 176.094 0.041 0.000 1.060 137 V CA -0.350 61.984 62.300 0.058 0.000 1.038 137 V CB 0.988 32.849 31.823 0.064 0.000 1.003 137 V HN 0.877 nan 8.190 nan 0.000 0.481 138 S N 2.226 117.946 115.700 0.033 0.000 2.579 138 S HA 0.056 4.525 4.470 -0.001 0.000 0.275 138 S C 0.709 175.314 174.600 0.008 0.000 1.345 138 S CA -0.384 57.827 58.200 0.017 0.000 1.031 138 S CB 0.679 63.885 63.200 0.011 0.000 0.892 138 S HN 0.699 nan 8.310 nan 0.000 0.529 139 D N 1.674 122.080 120.400 0.010 0.000 2.123 139 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 139 D C 2.059 178.358 176.300 -0.000 0.000 0.992 139 D CA 1.694 55.701 54.000 0.012 0.000 0.833 139 D CB -0.700 40.107 40.800 0.011 0.000 0.954 139 D HN 0.607 nan 8.370 nan 0.000 0.455 140 S N -0.279 115.410 115.700 -0.018 0.000 2.368 140 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 140 S C 2.084 176.634 174.600 -0.083 0.000 1.030 140 S CA 0.995 59.171 58.200 -0.040 0.000 0.999 140 S CB -0.229 62.944 63.200 -0.044 0.000 0.844 140 S HN 0.058 nan 8.310 nan 0.000 0.459 141 V N 1.869 121.705 119.914 -0.130 0.000 2.379 141 V HA -0.073 4.046 4.120 -0.001 0.000 0.245 141 V C 2.390 178.452 176.094 -0.054 0.000 1.044 141 V CA 1.590 63.753 62.300 -0.227 0.000 1.036 141 V CB -0.631 30.999 31.823 -0.321 0.000 0.664 141 V HN 0.458 nan 8.190 nan 0.000 0.453 142 L N -0.338 120.895 121.223 0.018 0.000 2.017 142 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 142 L C 2.635 179.587 176.870 0.136 0.000 1.073 142 L CA 1.745 56.655 54.840 0.116 0.000 0.745 142 L CB -0.621 41.508 42.059 0.118 0.000 0.894 142 L HN 0.289 nan 8.230 nan 0.000 0.432 143 S N -0.099 115.641 115.700 0.065 0.000 2.382 143 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 143 S C 1.995 176.615 174.600 0.033 0.000 1.027 143 S CA 1.155 59.383 58.200 0.046 0.000 0.991 143 S CB -0.523 62.689 63.200 0.019 0.000 0.823 143 S HN 0.616 nan 8.310 nan 0.000 0.469 144 G N 0.739 109.549 108.800 0.018 0.000 2.418 144 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 144 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 144 G C 1.233 176.167 174.900 0.056 0.000 1.158 144 G CA 0.634 45.739 45.100 0.008 0.000 0.771 144 G HN 0.498 nan 8.290 nan 0.000 0.545 145 F N 1.719 121.639 119.950 -0.050 0.000 2.102 145 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 145 F C 2.609 178.392 175.800 -0.029 0.000 1.105 145 F CA 1.961 59.938 58.000 -0.038 0.000 1.239 145 F CB -0.290 38.684 39.000 -0.043 0.000 0.991 145 F HN 0.268 nan 8.300 nan 0.000 0.474 146 E N -0.497 119.649 120.200 -0.091 0.000 2.118 146 E HA -0.312 4.037 4.350 -0.001 0.000 0.195 146 E C 2.098 178.592 176.600 -0.176 0.000 0.992 146 E CA 1.367 57.664 56.400 -0.171 0.000 0.804 146 E CB -0.283 29.413 29.700 -0.007 0.000 0.741 146 E HN 0.393 nan 8.360 nan 0.000 0.458 147 Q N 0.804 120.543 119.800 -0.101 0.000 2.079 147 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 147 Q C 1.928 177.865 176.000 -0.104 0.000 0.974 147 Q CA 1.428 57.184 55.803 -0.078 0.000 0.840 147 Q CB 0.112 28.829 28.738 -0.034 0.000 0.898 147 Q HN 0.002 nan 8.270 nan 0.000 0.430 148 R N -0.481 119.945 120.500 -0.123 0.000 2.092 148 R HA -0.020 4.319 4.340 -0.001 0.000 0.231 148 R C 2.282 178.473 176.300 -0.181 0.000 1.119 148 R CA 1.127 57.173 56.100 -0.091 0.000 0.970 148 R CB -1.155 29.135 30.300 -0.016 0.000 0.864 148 R HN 0.245 nan 8.270 nan 0.000 0.440 149 V N 1.769 121.461 119.914 -0.369 0.000 2.295 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 149 V C 2.536 178.516 176.094 -0.192 0.000 1.049 149 V CA 1.646 63.737 62.300 -0.349 0.000 1.024 149 V CB -0.406 31.122 31.823 -0.493 0.000 0.648 149 V HN 0.267 nan 8.190 nan 0.000 0.447 150 Q N -0.063 119.638 119.800 -0.164 0.000 2.084 150 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 150 Q C 2.191 178.107 176.000 -0.140 0.000 0.978 150 Q CA 1.668 57.405 55.803 -0.110 0.000 0.844 150 Q CB -0.335 28.354 28.738 -0.081 0.000 0.898 150 Q HN 0.718 nan 8.270 nan 0.000 0.426 151 E N 0.297 120.405 120.200 -0.153 0.000 2.268 151 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 151 E C 1.298 177.663 176.600 -0.391 0.000 0.995 151 E CA 0.698 56.971 56.400 -0.211 0.000 0.836 151 E CB 0.040 29.671 29.700 -0.115 0.000 0.763 151 E HN 0.264 nan 8.360 nan 0.000 0.491 152 A N 0.365 123.027 122.820 -0.262 0.000 2.278 152 A HA -0.015 4.304 4.320 -0.001 0.000 0.212 152 A C -0.270 177.205 177.584 -0.182 0.000 1.213 152 A CA 0.002 51.916 52.037 -0.204 0.000 0.840 152 A CB -0.255 18.753 19.000 0.013 0.000 0.866 152 A HN 0.320 nan 8.150 nan 0.000 0.489 153 H N -2.121 116.952 119.070 0.005 0.000 2.941 153 H HA -0.131 4.424 4.556 -0.002 0.000 0.279 153 H C -0.411 174.916 175.328 -0.001 0.000 1.247 153 H CA 1.053 57.102 56.048 0.001 0.000 1.129 153 H CB -2.242 27.524 29.762 0.007 0.000 1.313 153 H HN 0.468 nan 8.280 nan 0.000 0.384 154 L N 0.675 121.922 121.223 0.040 0.000 2.330 154 L HA 0.493 4.832 4.340 -0.001 0.000 0.271 154 L C 1.215 178.080 176.870 -0.010 0.000 1.013 154 L CA -0.539 54.314 54.840 0.022 0.000 0.816 154 L CB 2.021 44.080 42.059 -0.000 0.000 1.287 154 L HN 0.244 nan 8.230 nan 0.000 0.435 155 T N -3.185 111.365 114.554 -0.006 0.000 2.912 155 T HA 0.188 4.537 4.350 -0.001 0.000 0.280 155 T C 0.698 175.370 174.700 -0.046 0.000 0.989 155 T CA -0.528 61.559 62.100 -0.022 0.000 0.995 155 T CB 1.715 70.575 68.868 -0.013 0.000 1.077 155 T HN 0.635 nan 8.240 nan 0.000 0.531 156 E N 0.164 120.339 120.200 -0.042 0.000 2.204 156 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 156 E C 1.259 177.821 176.600 -0.063 0.000 0.990 156 E CA 1.409 57.787 56.400 -0.037 0.000 0.821 156 E CB -0.453 29.239 29.700 -0.014 0.000 0.750 156 E HN 0.672 nan 8.360 nan 0.000 0.477 157 D N 0.089 120.443 120.400 -0.077 0.000 2.348 157 D HA -0.095 4.544 4.640 -0.001 0.000 0.216 157 D C 0.859 177.014 176.300 -0.242 0.000 0.970 157 D CA 0.612 54.534 54.000 -0.129 0.000 0.889 157 D CB -0.008 40.744 40.800 -0.080 0.000 0.912 157 D HN 0.399 nan 8.370 nan 0.000 0.524 158 Q N -0.102 119.598 119.800 -0.168 0.000 2.246 158 Q HA 0.246 4.585 4.340 -0.001 0.000 0.202 158 Q C 0.124 176.035 176.000 -0.147 0.000 0.883 158 Q CA -0.048 55.677 55.803 -0.130 0.000 0.952 158 Q CB 0.969 29.741 28.738 0.057 0.000 1.078 158 Q HN 0.237 nan 8.270 nan 0.000 0.493 159 I N 1.243 121.660 120.570 -0.254 0.000 2.321 159 I HA 0.240 4.409 4.170 -0.001 0.000 0.291 159 I C -0.799 175.159 176.117 -0.265 0.000 0.998 159 I CA -0.595 60.647 61.300 -0.097 0.000 1.227 159 I CB 0.660 38.654 38.000 -0.009 0.000 1.368 159 I HN -0.058 nan 8.210 nan 0.000 0.466 160 F N 5.893 125.864 119.950 0.033 0.000 2.426 160 F HA 0.410 4.936 4.527 -0.002 0.000 0.348 160 F C -0.238 175.557 175.800 -0.007 0.000 1.124 160 F CA -0.687 57.330 58.000 0.029 0.000 1.008 160 F CB 0.689 39.684 39.000 -0.010 0.000 1.139 160 F HN 0.249 nan 8.300 nan 0.000 0.452 161 Y N 2.755 123.141 120.300 0.144 0.000 2.304 161 Y HA 0.412 4.961 4.550 -0.001 0.000 0.328 161 Y C -0.122 175.798 175.900 0.033 0.000 1.123 161 Y CA -0.400 57.792 58.100 0.152 0.000 1.218 161 Y CB 0.649 39.157 38.460 0.080 0.000 1.207 161 Y HN 0.380 nan 8.280 nan 0.000 0.495 162 F N 3.296 123.332 119.950 0.142 0.000 2.408 162 F HA 0.475 5.001 4.527 -0.001 0.000 0.325 162 F C -1.762 174.079 175.800 0.068 0.000 1.082 162 F CA -2.699 55.350 58.000 0.081 0.000 1.032 162 F CB 0.111 39.131 39.000 0.033 0.000 1.259 162 F HN 0.352 nan 8.300 nan 0.000 0.503 163 P HA 0.028 nan 4.420 nan 0.000 0.266 163 P C -0.319 176.938 177.300 -0.071 0.000 1.193 163 P CA 0.098 63.188 63.100 -0.016 0.000 0.770 163 P CB 0.367 31.998 31.700 -0.115 0.000 0.836 164 K N 1.084 121.423 120.400 -0.101 0.000 2.358 164 K HA 0.171 4.490 4.320 -0.001 0.000 0.200 164 K C -0.506 175.930 176.600 -0.274 0.000 1.030 164 K CA -0.058 56.158 56.287 -0.118 0.000 1.097 164 K CB 0.186 32.491 32.500 -0.324 0.000 0.862 164 K HN 0.365 nan 8.250 nan 0.000 0.534 165 Y N -0.872 119.420 120.300 -0.014 0.000 2.609 165 Y HA 0.472 5.022 4.550 -0.001 0.000 0.342 165 Y C 0.939 176.737 175.900 -0.169 0.000 1.058 165 Y CA -0.748 57.360 58.100 0.013 0.000 1.055 165 Y CB 2.356 40.832 38.460 0.027 0.000 1.292 165 Y HN 0.061 nan 8.280 nan 0.000 0.476 166 G N 0.324 109.207 108.800 0.139 0.000 2.137 166 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.237 166 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.237 166 G C -0.406 174.489 174.900 -0.008 0.000 1.002 166 G CA -0.530 44.592 45.100 0.038 0.000 0.702 166 G HN 0.376 nan 8.290 nan 0.000 0.515 167 F N 0.351 120.364 119.950 0.105 0.000 2.490 167 F HA 0.504 5.030 4.527 -0.002 0.000 0.336 167 F C 1.572 177.405 175.800 0.055 0.000 1.178 167 F CA 0.408 58.459 58.000 0.086 0.000 1.301 167 F CB 0.680 39.721 39.000 0.067 0.000 1.175 167 F HN 0.578 nan 8.300 nan 0.000 0.593 168 c N 0.193 118.944 118.600 0.252 0.000 3.173 168 c HA 0.706 5.275 4.570 -0.001 0.000 0.310 168 c C -0.615 173.454 174.090 -0.035 0.000 1.306 168 c CA -0.841 55.547 56.329 0.099 0.000 1.426 168 c CB 1.569 44.136 42.510 0.096 0.000 1.800 168 c HN 0.996 nan 8.230 nan 0.000 0.470 169 E N 0.842 120.870 120.200 -0.286 0.000 3.586 169 E HA 0.549 4.898 4.350 -0.001 0.000 0.175 169 E C -0.502 175.400 176.600 -1.163 0.000 0.980 169 E CA -0.093 55.726 56.400 -0.968 0.000 1.391 169 E CB 0.590 29.918 29.700 -0.621 0.000 1.101 169 E HN 1.441 nan 8.360 nan 0.000 0.440 170 A N 0.563 123.048 122.820 -0.558 0.000 2.532 170 A HA 0.785 5.104 4.320 -0.001 0.000 0.296 170 A C -1.397 176.251 177.584 0.107 0.000 1.058 170 A CA -0.188 51.754 52.037 -0.159 0.000 0.729 170 A CB 1.652 20.590 19.000 -0.102 0.000 1.285 170 A HN 0.434 nan 8.150 nan 0.000 0.396 171 A N 2.078 125.041 122.820 0.238 0.000 2.435 171 A HA 0.812 5.131 4.320 -0.001 0.000 0.304 171 A C -0.543 177.100 177.584 0.099 0.000 1.064 171 A CA -0.234 51.897 52.037 0.157 0.000 0.727 171 A CB 0.943 20.065 19.000 0.203 0.000 1.284 171 A HN 1.193 nan 8.150 nan 0.000 0.415 172 D N 0.176 120.623 120.400 0.078 0.000 2.411 172 D HA 0.191 4.830 4.640 -0.001 0.000 0.251 172 D C 1.231 177.511 176.300 -0.033 0.000 1.201 172 D CA 0.075 54.105 54.000 0.051 0.000 0.996 172 D CB 0.310 41.187 40.800 0.127 0.000 1.101 172 D HN 0.638 nan 8.370 nan 0.000 0.504 173 Q N -0.708 118.951 119.800 -0.234 0.000 2.368 173 Q HA -0.157 4.183 4.340 -0.001 0.000 0.210 173 Q C 0.926 176.643 176.000 -0.470 0.000 0.982 173 Q CA 1.246 56.811 55.803 -0.397 0.000 0.884 173 Q CB -0.547 27.852 28.738 -0.565 0.000 0.933 173 Q HN 0.576 nan 8.270 nan 0.000 0.460 174 F N 0.000 119.880 119.950 -0.117 0.000 2.797 174 F HA 0.152 4.679 4.527 -0.001 0.000 0.302 174 F C 0.896 176.300 175.800 -0.660 0.000 1.130 174 F CA 0.101 57.906 58.000 -0.326 0.000 1.387 174 F CB 0.392 39.169 39.000 -0.372 0.000 1.107 174 F HN 0.185 nan 8.300 nan 0.000 0.577 175 H N -0.210 118.821 119.070 -0.066 0.000 2.676 175 H HA 0.426 4.981 4.556 -0.002 0.000 0.238 175 H C -0.829 174.500 175.328 0.002 0.000 1.276 175 H CA 0.054 55.983 56.048 -0.197 0.000 0.983 175 H CB 0.435 29.849 29.762 -0.580 0.000 2.000 175 H HN -0.116 nan 8.280 nan 0.000 0.584 176 V N 2.164 122.124 119.914 0.076 0.000 2.588 176 V HA 0.218 4.337 4.120 -0.001 0.000 0.304 176 V C -0.457 175.676 176.094 0.066 0.000 1.042 176 V CA -0.879 61.458 62.300 0.063 0.000 0.877 176 V CB 2.834 34.660 31.823 0.006 0.000 0.996 176 V HN 0.138 nan 8.190 nan 0.000 0.425 177 L N 3.976 125.239 121.223 0.067 0.000 2.319 177 L HA 0.694 5.033 4.340 -0.001 0.000 0.281 177 L C -0.725 176.154 176.870 0.016 0.000 1.005 177 L CA -0.013 54.860 54.840 0.054 0.000 0.828 177 L CB 1.474 43.577 42.059 0.073 0.000 1.227 177 L HN 0.753 nan 8.230 nan 0.000 0.415 178 D N 2.913 123.320 120.400 0.011 0.000 2.329 178 D HA 0.255 4.894 4.640 -0.001 0.000 0.232 178 D C 0.278 176.583 176.300 0.009 0.000 1.088 178 D CA 0.051 54.053 54.000 0.003 0.000 0.835 178 D CB 1.166 41.967 40.800 0.001 0.000 1.078 178 D HN 0.693 nan 8.370 nan 0.000 0.495 179 E N 2.012 122.218 120.200 0.010 0.000 2.476 179 E HA 0.103 4.453 4.350 -0.001 0.000 0.199 179 E C 0.571 177.181 176.600 0.016 0.000 1.021 179 E CA -0.138 56.271 56.400 0.014 0.000 0.907 179 E CB 0.829 30.539 29.700 0.017 0.000 0.974 179 E HN 0.308 nan 8.360 nan 0.000 0.489 180 V N 0.000 119.924 119.914 0.017 0.000 2.409 180 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 180 V CA 0.000 62.312 62.300 0.020 0.000 1.235 180 V CB 0.000 31.835 31.823 0.020 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556